Entering Gaussian System, Link 0=/home/tjiang/softs/gaussian/g16-avx/g16/g16 Initial command: /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe "/scratch/edumont/3358534/Gau-19591.inp" -scrdir="/scratch/edumont/3358534/" Entering Link 1 = /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe PID= 19593. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 1-Sep-2018 ****************************************** %Nproc=8 Will use up to 8 processors via shared memory. %mem=8000Mb ---------------------------------------------- # b3lyp empiricaldisp=gd3bj opt scrf 6-311+G** ---------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,25=1,30=1,70=2201,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=111,11=2,25=1,30=1,70=2205,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- Title: H2 --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S 4.50214 -2.14168 -1.01961 S 4.57798 -1.5493 0.93399 C 3.96364 0.09274 0.82631 C 2.62063 0.38243 1.0389 F 1.78998 -0.6184 1.3496 C 2.12956 1.65225 0.93684 F 0.83006 1.87695 1.10594 C 2.95707 2.71984 0.58221 S 2.31358 4.3664 0.36676 S 1.55191 4.2662 -1.53193 C -0.11079 3.73472 -1.26636 C -1.04815 4.53117 -0.63875 F -0.70665 5.72769 -0.1326 C -2.3485 4.11181 -0.52474 C -2.78426 2.89144 -1.03399 C -1.81991 2.10636 -1.62462 C -0.51446 2.50753 -1.7376 F 0.35902 1.6935 -2.34971 F -2.17427 0.90697 -2.13591 F -3.24192 4.91975 0.09528 C 4.29822 2.43851 0.39804 C 4.77784 1.17224 0.50018 F 6.08437 0.94871 0.25999 F 5.13187 3.43974 0.08075 S -4.45707 2.38332 -0.90848 S -4.55659 1.64937 0.99536 C -3.94021 0.01937 0.77515 C -2.59978 -0.28571 0.98238 F -1.77346 0.68929 1.37578 C -2.10691 -1.54485 0.79355 F -0.80948 -1.78191 0.96165 C -2.92952 -2.58321 0.35151 S -2.28267 -4.20983 0.02385 S -1.49782 -3.97107 -1.85291 C 0.16125 -3.4612 -1.52872 C 1.09121 -4.30192 -0.94974 F 0.74408 -5.53218 -0.53688 C 2.38987 -3.89263 -0.78936 C 2.83122 -2.63846 -1.20253 C 1.87382 -1.81175 -1.74578 C 0.5701 -2.20295 -1.90376 F -0.29618 -1.34586 -2.46522 F 2.23389 -0.57827 -2.1634 F 3.27599 -4.74423 -0.21931 C -4.26844 -2.28855 0.17202 C -4.74985 -1.03296 0.36081 F -6.05345 -0.79186 0.12165 F -5.09767 -3.26346 -0.22802 Cl 2.69001 2.30438 2.84396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0428 estimate D2E/DX2 ! ! R2 R(1,39) 1.7528 estimate D2E/DX2 ! ! R3 R(2,3) 1.7565 estimate D2E/DX2 ! ! R4 R(3,4) 1.3902 estimate D2E/DX2 ! ! R5 R(3,22) 1.3909 estimate D2E/DX2 ! ! R6 R(4,5) 1.3372 estimate D2E/DX2 ! ! R7 R(4,6) 1.3653 estimate D2E/DX2 ! ! R8 R(6,7) 1.3296 estimate D2E/DX2 ! ! R9 R(6,8) 1.3965 estimate D2E/DX2 ! ! R10 R(6,49) 2.092 estimate D2E/DX2 ! ! R11 R(8,9) 1.7809 estimate D2E/DX2 ! ! R12 R(8,21) 1.3827 estimate D2E/DX2 ! ! R13 R(9,10) 2.0482 estimate D2E/DX2 ! ! R14 R(10,11) 1.7657 estimate D2E/DX2 ! ! R15 R(11,12) 1.3809 estimate D2E/DX2 ! ! R16 R(11,17) 1.3751 estimate D2E/DX2 ! ! R17 R(12,13) 1.3433 estimate D2E/DX2 ! ! R18 R(12,14) 1.371 estimate D2E/DX2 ! ! R19 R(14,15) 1.3923 estimate D2E/DX2 ! ! R20 R(14,20) 1.3548 estimate D2E/DX2 ! ! R21 R(15,16) 1.3767 estimate D2E/DX2 ! ! R22 R(15,25) 1.7528 estimate D2E/DX2 ! ! R23 R(16,17) 1.3704 estimate D2E/DX2 ! ! R24 R(16,19) 1.3511 estimate D2E/DX2 ! ! R25 R(17,18) 1.3417 estimate D2E/DX2 ! ! R26 R(21,22) 1.3579 estimate D2E/DX2 ! ! R27 R(21,24) 1.3409 estimate D2E/DX2 ! ! R28 R(22,23) 1.3471 estimate D2E/DX2 ! ! R29 R(25,26) 2.0428 estimate D2E/DX2 ! ! R30 R(26,27) 1.7565 estimate D2E/DX2 ! ! R31 R(27,28) 1.3902 estimate D2E/DX2 ! ! R32 R(27,46) 1.3909 estimate D2E/DX2 ! ! R33 R(28,29) 1.3372 estimate D2E/DX2 ! ! R34 R(28,30) 1.3653 estimate D2E/DX2 ! ! R35 R(30,31) 1.3296 estimate D2E/DX2 ! ! R36 R(30,32) 1.3965 estimate D2E/DX2 ! ! R37 R(32,33) 1.7809 estimate D2E/DX2 ! ! R38 R(32,45) 1.3827 estimate D2E/DX2 ! ! R39 R(33,34) 2.0482 estimate D2E/DX2 ! ! R40 R(34,35) 1.7657 estimate D2E/DX2 ! ! R41 R(35,36) 1.3809 estimate D2E/DX2 ! ! R42 R(35,41) 1.3751 estimate D2E/DX2 ! ! R43 R(36,37) 1.3433 estimate D2E/DX2 ! ! R44 R(36,38) 1.371 estimate D2E/DX2 ! ! R45 R(38,39) 1.3923 estimate D2E/DX2 ! ! R46 R(38,44) 1.3548 estimate D2E/DX2 ! ! R47 R(39,40) 1.3767 estimate D2E/DX2 ! ! R48 R(40,41) 1.3703 estimate D2E/DX2 ! ! R49 R(40,43) 1.3511 estimate D2E/DX2 ! ! R50 R(41,42) 1.3417 estimate D2E/DX2 ! ! R51 R(45,46) 1.3579 estimate D2E/DX2 ! ! R52 R(45,48) 1.3409 estimate D2E/DX2 ! ! R53 R(46,47) 1.3471 estimate D2E/DX2 ! ! A1 A(2,1,39) 102.555 estimate D2E/DX2 ! ! A2 A(1,2,3) 101.506 estimate D2E/DX2 ! ! A3 A(2,3,4) 121.553 estimate D2E/DX2 ! ! A4 A(2,3,22) 122.356 estimate D2E/DX2 ! ! A5 A(4,3,22) 116.0796 estimate D2E/DX2 ! ! A6 A(3,4,5) 118.662 estimate D2E/DX2 ! ! A7 A(3,4,6) 121.9939 estimate D2E/DX2 ! ! A8 A(5,4,6) 119.3439 estimate D2E/DX2 ! ! A9 A(4,6,7) 119.948 estimate D2E/DX2 ! ! A10 A(4,6,8) 121.1221 estimate D2E/DX2 ! ! A11 A(4,6,49) 97.2052 estimate D2E/DX2 ! ! A12 A(7,6,8) 118.8324 estimate D2E/DX2 ! ! A13 A(7,6,49) 95.3485 estimate D2E/DX2 ! ! A14 A(8,6,49) 80.471 estimate D2E/DX2 ! ! A15 A(6,8,9) 121.561 estimate D2E/DX2 ! ! A16 A(6,8,21) 116.939 estimate D2E/DX2 ! ! A17 A(9,8,21) 121.4989 estimate D2E/DX2 ! ! A18 A(8,9,10) 101.612 estimate D2E/DX2 ! ! A19 A(9,10,11) 103.031 estimate D2E/DX2 ! ! A20 A(10,11,12) 122.274 estimate D2E/DX2 ! ! A21 A(10,11,17) 119.572 estimate D2E/DX2 ! ! A22 A(12,11,17) 118.1116 estimate D2E/DX2 ! ! A23 A(11,12,13) 120.825 estimate D2E/DX2 ! ! A24 A(11,12,14) 120.344 estimate D2E/DX2 ! ! A25 A(13,12,14) 118.8309 estimate D2E/DX2 ! ! A26 A(12,14,15) 122.3111 estimate D2E/DX2 ! ! A27 A(12,14,20) 118.7579 estimate D2E/DX2 ! ! A28 A(15,14,20) 118.9285 estimate D2E/DX2 ! ! A29 A(14,15,16) 115.947 estimate D2E/DX2 ! ! A30 A(14,15,25) 121.776 estimate D2E/DX2 ! ! A31 A(16,15,25) 122.2725 estimate D2E/DX2 ! ! A32 A(15,16,17) 122.3943 estimate D2E/DX2 ! ! A33 A(15,16,19) 119.0041 estimate D2E/DX2 ! ! A34 A(17,16,19) 118.589 estimate D2E/DX2 ! ! A35 A(11,17,16) 120.8402 estimate D2E/DX2 ! ! A36 A(11,17,18) 120.441 estimate D2E/DX2 ! ! A37 A(16,17,18) 118.6962 estimate D2E/DX2 ! ! A38 A(8,21,22) 121.4878 estimate D2E/DX2 ! ! A39 A(8,21,24) 118.857 estimate D2E/DX2 ! ! A40 A(22,21,24) 119.6363 estimate D2E/DX2 ! ! A41 A(3,22,21) 122.3183 estimate D2E/DX2 ! ! A42 A(3,22,23) 118.736 estimate D2E/DX2 ! ! A43 A(21,22,23) 118.9396 estimate D2E/DX2 ! ! A44 A(15,25,26) 102.555 estimate D2E/DX2 ! ! A45 A(25,26,27) 101.5061 estimate D2E/DX2 ! ! A46 A(26,27,28) 121.553 estimate D2E/DX2 ! ! A47 A(26,27,46) 122.356 estimate D2E/DX2 ! ! A48 A(28,27,46) 116.0796 estimate D2E/DX2 ! ! A49 A(27,28,29) 118.662 estimate D2E/DX2 ! ! A50 A(27,28,30) 121.994 estimate D2E/DX2 ! ! A51 A(29,28,30) 119.3439 estimate D2E/DX2 ! ! A52 A(28,30,31) 119.948 estimate D2E/DX2 ! ! A53 A(28,30,32) 121.122 estimate D2E/DX2 ! ! A54 A(31,30,32) 118.8324 estimate D2E/DX2 ! ! A55 A(30,32,33) 121.561 estimate D2E/DX2 ! ! A56 A(30,32,45) 116.9389 estimate D2E/DX2 ! ! A57 A(33,32,45) 121.4989 estimate D2E/DX2 ! ! A58 A(32,33,34) 101.612 estimate D2E/DX2 ! ! A59 A(33,34,35) 103.031 estimate D2E/DX2 ! ! A60 A(34,35,36) 122.274 estimate D2E/DX2 ! ! A61 A(34,35,41) 119.572 estimate D2E/DX2 ! ! A62 A(36,35,41) 118.1117 estimate D2E/DX2 ! ! A63 A(35,36,37) 120.825 estimate D2E/DX2 ! ! A64 A(35,36,38) 120.344 estimate D2E/DX2 ! ! A65 A(37,36,38) 118.8309 estimate D2E/DX2 ! ! A66 A(36,38,39) 122.3076 estimate D2E/DX2 ! ! A67 A(36,38,44) 118.758 estimate D2E/DX2 ! ! A68 A(39,38,44) 118.9319 estimate D2E/DX2 ! ! A69 A(1,39,38) 121.7715 estimate D2E/DX2 ! ! A70 A(1,39,40) 122.273 estimate D2E/DX2 ! ! A71 A(38,39,40) 115.9509 estimate D2E/DX2 ! ! A72 A(39,40,41) 122.3929 estimate D2E/DX2 ! ! A73 A(39,40,43) 119.004 estimate D2E/DX2 ! ! A74 A(41,40,43) 118.5905 estimate D2E/DX2 ! ! A75 A(35,41,40) 120.8409 estimate D2E/DX2 ! ! A76 A(35,41,42) 120.441 estimate D2E/DX2 ! ! A77 A(40,41,42) 118.6953 estimate D2E/DX2 ! ! A78 A(32,45,46) 121.4879 estimate D2E/DX2 ! ! A79 A(32,45,48) 118.857 estimate D2E/DX2 ! ! A80 A(46,45,48) 119.6363 estimate D2E/DX2 ! ! A81 A(27,46,45) 122.3183 estimate D2E/DX2 ! ! A82 A(27,46,47) 118.736 estimate D2E/DX2 ! ! A83 A(45,46,47) 118.9396 estimate D2E/DX2 ! ! D1 D(39,1,2,3) -82.9 estimate D2E/DX2 ! ! D2 D(2,1,39,38) -81.3177 estimate D2E/DX2 ! ! D3 D(2,1,39,40) 97.869 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 94.562 estimate D2E/DX2 ! ! D5 D(1,2,3,22) -84.162 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 0.905 estimate D2E/DX2 ! ! D7 D(2,3,4,6) -178.95 estimate D2E/DX2 ! ! D8 D(22,3,4,5) 179.7049 estimate D2E/DX2 ! ! D9 D(22,3,4,6) -0.1501 estimate D2E/DX2 ! ! D10 D(2,3,22,21) 179.0166 estimate D2E/DX2 ! ! D11 D(2,3,22,23) -0.071 estimate D2E/DX2 ! ! D12 D(4,3,22,21) 0.2272 estimate D2E/DX2 ! ! D13 D(4,3,22,23) -178.8604 estimate D2E/DX2 ! ! D14 D(3,4,6,7) 177.817 estimate D2E/DX2 ! ! D15 D(3,4,6,8) 1.45 estimate D2E/DX2 ! ! D16 D(3,4,6,49) -81.7392 estimate D2E/DX2 ! ! D17 D(5,4,6,7) -2.037 estimate D2E/DX2 ! ! D18 D(5,4,6,8) -178.404 estimate D2E/DX2 ! ! D19 D(5,4,6,49) 98.4068 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 176.917 estimate D2E/DX2 ! ! D21 D(4,6,8,21) -2.706 estimate D2E/DX2 ! ! D22 D(7,6,8,9) 0.5103 estimate D2E/DX2 ! ! D23 D(7,6,8,21) -179.1127 estimate D2E/DX2 ! ! D24 D(49,6,8,9) -90.377 estimate D2E/DX2 ! ! D25 D(49,6,8,21) 90.0 estimate D2E/DX2 ! ! D26 D(6,8,9,10) -81.199 estimate D2E/DX2 ! ! D27 D(21,8,9,10) 98.4068 estimate D2E/DX2 ! ! D28 D(6,8,21,22) 2.7922 estimate D2E/DX2 ! ! D29 D(6,8,21,24) -178.7949 estimate D2E/DX2 ! ! D30 D(9,8,21,22) -176.831 estimate D2E/DX2 ! ! D31 D(9,8,21,24) 1.5818 estimate D2E/DX2 ! ! D32 D(8,9,10,11) 89.902 estimate D2E/DX2 ! ! D33 D(9,10,11,12) 67.329 estimate D2E/DX2 ! ! D34 D(9,10,11,17) -115.083 estimate D2E/DX2 ! ! D35 D(10,11,12,13) -3.806 estimate D2E/DX2 ! ! D36 D(10,11,12,14) 176.055 estimate D2E/DX2 ! ! D37 D(17,11,12,13) 178.5724 estimate D2E/DX2 ! ! D38 D(17,11,12,14) -1.5666 estimate D2E/DX2 ! ! D39 D(10,11,17,16) -175.6425 estimate D2E/DX2 ! ! D40 D(10,11,17,18) 2.602 estimate D2E/DX2 ! ! D41 D(12,11,17,16) 2.0454 estimate D2E/DX2 ! ! D42 D(12,11,17,18) -179.7101 estimate D2E/DX2 ! ! D43 D(11,12,14,15) -0.4861 estimate D2E/DX2 ! ! D44 D(11,12,14,20) -179.899 estimate D2E/DX2 ! ! D45 D(13,12,14,15) 179.3777 estimate D2E/DX2 ! ! D46 D(13,12,14,20) -0.0352 estimate D2E/DX2 ! ! D47 D(12,14,15,16) 1.999 estimate D2E/DX2 ! ! D48 D(12,14,15,25) -178.76 estimate D2E/DX2 ! ! D49 D(20,14,15,16) -178.589 estimate D2E/DX2 ! ! D50 D(20,14,15,25) 0.652 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -1.5191 estimate D2E/DX2 ! ! D52 D(14,15,16,19) 179.794 estimate D2E/DX2 ! ! D53 D(25,15,16,17) 179.2441 estimate D2E/DX2 ! ! D54 D(25,15,16,19) 0.5571 estimate D2E/DX2 ! ! D55 D(14,15,25,26) -81.323 estimate D2E/DX2 ! ! D56 D(16,15,25,26) 97.8698 estimate D2E/DX2 ! ! D57 D(15,16,17,11) -0.4797 estimate D2E/DX2 ! ! D58 D(15,16,17,18) -178.7543 estimate D2E/DX2 ! ! D59 D(19,16,17,11) 178.2125 estimate D2E/DX2 ! ! D60 D(19,16,17,18) -0.0621 estimate D2E/DX2 ! ! D61 D(8,21,22,3) -1.6246 estimate D2E/DX2 ! ! D62 D(8,21,22,23) 177.4612 estimate D2E/DX2 ! ! D63 D(24,21,22,3) 179.9747 estimate D2E/DX2 ! ! D64 D(24,21,22,23) -0.9395 estimate D2E/DX2 ! ! D65 D(15,25,26,27) -82.9 estimate D2E/DX2 ! ! D66 D(25,26,27,28) 94.562 estimate D2E/DX2 ! ! D67 D(25,26,27,46) -84.162 estimate D2E/DX2 ! ! D68 D(26,27,28,29) 0.9051 estimate D2E/DX2 ! ! D69 D(26,27,28,30) -178.9499 estimate D2E/DX2 ! ! D70 D(46,27,28,29) 179.705 estimate D2E/DX2 ! ! D71 D(46,27,28,30) -0.15 estimate D2E/DX2 ! ! D72 D(26,27,46,45) 179.0166 estimate D2E/DX2 ! ! D73 D(26,27,46,47) -0.071 estimate D2E/DX2 ! ! D74 D(28,27,46,45) 0.2272 estimate D2E/DX2 ! ! D75 D(28,27,46,47) -178.8603 estimate D2E/DX2 ! ! D76 D(27,28,30,31) 177.817 estimate D2E/DX2 ! ! D77 D(27,28,30,32) 1.4499 estimate D2E/DX2 ! ! D78 D(29,28,30,31) -2.037 estimate D2E/DX2 ! ! D79 D(29,28,30,32) -178.4041 estimate D2E/DX2 ! ! D80 D(28,30,32,33) 176.917 estimate D2E/DX2 ! ! D81 D(28,30,32,45) -2.7059 estimate D2E/DX2 ! ! D82 D(31,30,32,33) 0.5102 estimate D2E/DX2 ! ! D83 D(31,30,32,45) -179.1127 estimate D2E/DX2 ! ! D84 D(30,32,33,34) -81.199 estimate D2E/DX2 ! ! D85 D(45,32,33,34) 98.4068 estimate D2E/DX2 ! ! D86 D(30,32,45,46) 2.7921 estimate D2E/DX2 ! ! D87 D(30,32,45,48) -178.795 estimate D2E/DX2 ! ! D88 D(33,32,45,46) -176.8311 estimate D2E/DX2 ! ! D89 D(33,32,45,48) 1.5818 estimate D2E/DX2 ! ! D90 D(32,33,34,35) 89.902 estimate D2E/DX2 ! ! D91 D(33,34,35,36) 67.329 estimate D2E/DX2 ! ! D92 D(33,34,35,41) -115.083 estimate D2E/DX2 ! ! D93 D(34,35,36,37) -3.806 estimate D2E/DX2 ! ! D94 D(34,35,36,38) 176.055 estimate D2E/DX2 ! ! D95 D(41,35,36,37) 178.5724 estimate D2E/DX2 ! ! D96 D(41,35,36,38) -1.5667 estimate D2E/DX2 ! ! D97 D(34,35,41,40) -175.6378 estimate D2E/DX2 ! ! D98 D(34,35,41,42) 2.602 estimate D2E/DX2 ! ! D99 D(36,35,41,40) 2.0502 estimate D2E/DX2 ! ! D100 D(36,35,41,42) -179.7101 estimate D2E/DX2 ! ! D101 D(35,36,38,39) -0.4917 estimate D2E/DX2 ! ! D102 D(35,36,38,44) -179.899 estimate D2E/DX2 ! ! D103 D(37,36,38,39) 179.372 estimate D2E/DX2 ! ! D104 D(37,36,38,44) -0.0353 estimate D2E/DX2 ! ! D105 D(36,38,39,1) -178.7593 estimate D2E/DX2 ! ! D106 D(36,38,39,40) 2.0054 estimate D2E/DX2 ! ! D107 D(44,38,39,1) 0.647 estimate D2E/DX2 ! ! D108 D(44,38,39,40) -178.5882 estimate D2E/DX2 ! ! D109 D(1,39,40,41) 179.2483 estimate D2E/DX2 ! ! D110 D(1,39,40,43) 0.558 estimate D2E/DX2 ! ! D111 D(38,39,40,41) -1.5207 estimate D2E/DX2 ! ! D112 D(38,39,40,43) 179.789 estimate D2E/DX2 ! ! D113 D(39,40,41,35) -0.4837 estimate D2E/DX2 ! ! D114 D(39,40,41,42) -178.7536 estimate D2E/DX2 ! ! D115 D(43,40,41,35) 178.2118 estimate D2E/DX2 ! ! D116 D(43,40,41,42) -0.0582 estimate D2E/DX2 ! ! D117 D(32,45,46,27) -1.6246 estimate D2E/DX2 ! ! D118 D(32,45,46,47) 177.4612 estimate D2E/DX2 ! ! D119 D(48,45,46,27) 179.9747 estimate D2E/DX2 ! ! D120 D(48,45,46,47) -0.9395 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 266 maximum allowed number of steps= 294. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.502142 -2.141682 -1.019605 2 16 0 4.577978 -1.549302 0.933990 3 6 0 3.963639 0.092740 0.826306 4 6 0 2.620630 0.382430 1.038896 5 9 0 1.789978 -0.618404 1.349601 6 6 0 2.129565 1.652254 0.936840 7 9 0 0.830064 1.876948 1.105940 8 6 0 2.957069 2.719836 0.582214 9 16 0 2.313576 4.366402 0.366761 10 16 0 1.551906 4.266204 -1.531932 11 6 0 -0.110785 3.734715 -1.266358 12 6 0 -1.048150 4.531165 -0.638751 13 9 0 -0.706646 5.727687 -0.132602 14 6 0 -2.348499 4.111813 -0.524742 15 6 0 -2.784260 2.891441 -1.033993 16 6 0 -1.819905 2.106355 -1.624620 17 6 0 -0.514461 2.507529 -1.737604 18 9 0 0.359018 1.693500 -2.349712 19 9 0 -2.174268 0.906965 -2.135911 20 9 0 -3.241915 4.919747 0.095282 21 6 0 4.298221 2.438508 0.398041 22 6 0 4.777836 1.172235 0.500175 23 9 0 6.084375 0.948711 0.259991 24 9 0 5.131874 3.439738 0.080745 25 16 0 -4.457073 2.383324 -0.908483 26 16 0 -4.556585 1.649372 0.995358 27 6 0 -3.940214 0.019371 0.775145 28 6 0 -2.599780 -0.285712 0.982382 29 9 0 -1.773462 0.689291 1.375776 30 6 0 -2.106914 -1.544854 0.793552 31 9 0 -0.809481 -1.781909 0.961651 32 6 0 -2.929516 -2.583208 0.351506 33 16 0 -2.282670 -4.209834 0.023847 34 16 0 -1.497821 -3.971065 -1.852911 35 6 0 0.161245 -3.461201 -1.528723 36 6 0 1.091210 -4.301924 -0.949736 37 9 0 0.744077 -5.532178 -0.536880 38 6 0 2.389870 -3.892629 -0.789358 39 6 0 2.831218 -2.638461 -1.202525 40 6 0 1.873821 -1.811752 -1.745781 41 6 0 0.570102 -2.202953 -1.903762 42 9 0 -0.296180 -1.345863 -2.465221 43 9 0 2.233890 -0.578273 -2.163402 44 9 0 3.275988 -4.744229 -0.219313 45 6 0 -4.268437 -2.288548 0.172017 46 6 0 -4.749853 -1.032957 0.360805 47 9 0 -6.053451 -0.791855 0.121646 48 9 0 -5.097674 -3.263461 -0.228015 49 17 0 2.690007 2.304375 2.843960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.042841 0.000000 3 C 2.947883 1.756505 0.000000 4 C 3.761470 2.752055 1.390247 0.000000 5 F 3.910159 2.968543 2.346138 1.337232 0.000000 6 C 4.883723 4.030471 2.410006 1.365289 2.332719 7 F 5.843927 5.080907 3.616751 2.333282 2.684695 8 C 5.346722 4.580025 2.823898 2.405248 3.618678 9 S 7.004783 6.359624 4.604137 4.051923 5.107682 10 S 7.073003 7.004141 5.366148 4.778601 5.676205 11 C 7.474759 7.399112 5.851851 4.900269 5.422710 12 C 8.687789 8.432017 6.853031 5.786748 6.206978 13 F 9.478672 9.056458 7.381307 6.404291 6.978748 14 C 9.288830 9.063785 7.604036 6.406677 6.558590 15 C 8.855743 8.820187 7.538407 6.309108 6.238925 16 C 7.640690 7.800206 6.596292 5.457526 5.413091 17 C 6.877281 7.037629 5.697212 4.696147 4.961122 18 F 5.800283 6.252846 5.063874 4.279773 4.591020 19 F 7.423937 7.813473 6.863789 5.774563 5.494615 20 F 10.539316 10.183455 8.703700 7.473091 7.587119 21 C 4.798900 4.033377 2.407900 2.729920 4.067119 22 C 3.656198 2.763133 1.390895 2.359566 3.585416 23 F 3.700183 2.993923 2.356039 3.595121 4.699462 24 F 5.723599 5.091694 3.622572 4.070815 5.408029 25 S 10.037707 10.024590 8.897452 7.608531 7.289373 26 S 10.024605 9.678612 8.662904 7.288309 6.748863 27 C 8.897452 8.662884 7.904359 6.576173 5.794123 28 C 7.608539 7.288293 6.576173 5.263296 4.417636 29 F 7.289408 6.748871 5.794145 4.417657 3.795900 30 C 6.879198 6.686368 6.287639 5.111193 4.043917 31 F 5.680506 5.392549 5.129844 4.056599 2.874271 32 C 7.569969 7.600705 7.409569 6.330216 5.208673 33 S 7.169360 7.414532 7.627087 6.794230 5.589495 34 S 6.327764 7.109647 7.315754 6.654104 5.683840 35 C 4.565492 5.406278 5.712693 5.235909 4.361080 36 C 4.038067 4.825236 5.542404 5.313846 4.398130 37 F 5.084441 5.720626 6.622957 6.402118 5.366367 38 C 2.753275 3.639907 4.579332 4.655308 3.956711 39 C 1.752780 2.966839 3.585804 3.767506 3.417332 40 C 2.746681 3.816087 3.822311 3.623063 3.318509 41 C 4.030686 4.954106 4.923370 4.421324 3.818804 42 F 5.074153 5.945876 5.572234 4.875819 4.408415 43 F 2.982865 4.003933 3.518614 3.365595 3.541166 44 F 2.986163 3.637698 4.996244 5.319325 4.657483 45 C 8.852378 8.909890 8.594516 7.439412 6.393784 46 C 9.419884 9.359679 8.798229 7.535725 6.627138 47 F 10.702571 10.689290 10.080731 8.801135 7.940865 48 F 9.697498 9.894788 9.720240 8.629589 7.544862 49 Cl 6.162661 4.697153 3.253367 2.637602 3.403792 6 7 8 9 10 6 C 0.000000 7 F 1.329581 0.000000 8 C 1.396515 2.347104 0.000000 9 S 2.779469 2.990748 1.780922 0.000000 10 S 3.641601 3.631524 2.972432 2.048223 0.000000 11 C 3.769601 3.156627 3.722758 2.990591 1.765659 12 C 4.568204 3.690055 4.562176 3.512749 2.761932 13 F 5.079070 4.327084 4.793844 3.350254 3.032345 14 C 5.314011 4.213907 5.595713 4.753371 4.031306 15 C 5.437411 4.321093 5.966945 5.488675 4.576052 16 C 4.729228 3.811945 5.297731 5.114594 4.005327 17 C 3.856815 3.207978 4.180688 3.985167 2.721233 18 F 3.733358 3.492430 4.049620 4.282981 2.951364 19 F 5.340434 4.525094 6.083200 6.194499 5.053083 20 F 6.343306 5.182766 6.595765 5.589577 5.104475 21 C 2.368875 3.583934 1.382662 2.767051 3.821978 22 C 2.726616 4.055672 2.391023 4.036469 4.910064 23 F 4.073527 5.402318 3.608428 5.090279 5.895763 24 F 3.597479 4.690299 2.345103 2.980489 4.012474 25 S 6.879206 5.680505 7.570001 7.169417 6.327855 26 S 6.686407 5.392588 7.600762 7.414614 7.109759 27 C 6.287660 5.129870 7.409605 7.627145 7.315844 28 C 5.111212 4.056624 6.330247 6.794279 6.654187 29 F 4.043956 2.874315 5.208721 5.589556 5.683937 30 C 5.309405 4.520194 6.623909 7.393634 7.250051 31 F 4.520186 4.012002 5.881886 6.921641 6.955126 32 C 6.623900 5.881888 7.926373 8.705592 8.399103 33 S 7.393609 6.921629 8.705571 9.736267 9.432266 34 S 7.249990 6.955078 8.399050 9.432234 8.789566 35 C 6.008386 5.990376 7.104780 8.336471 7.851544 36 C 6.331634 6.517090 7.425188 8.852526 8.600233 37 F 7.463745 7.589559 8.616579 10.062891 9.881852 38 C 5.813196 6.270021 6.776992 8.339906 8.235299 39 C 4.845558 5.451839 5.649113 7.197133 7.029904 40 C 4.388758 4.777892 5.208481 6.544143 6.090231 41 C 5.036225 5.076562 6.009288 7.165989 6.553792 42 F 5.142661 4.940458 6.033274 6.889189 5.981785 43 F 3.820685 4.322897 4.351887 5.554987 4.932830 44 F 6.600452 7.181840 7.513749 9.180050 9.267326 45 C 7.553099 6.649683 8.801142 9.362114 8.929984 46 C 7.407332 6.337053 8.574912 8.890734 8.448416 47 F 8.579042 7.448095 9.681610 9.832336 9.282227 48 F 8.817830 7.958726 10.066539 10.653412 10.129806 49 Cl 2.092000 2.581239 2.315043 3.245022 4.928740 11 12 13 14 15 11 C 0.000000 12 C 1.380897 0.000000 13 F 2.369048 1.343308 0.000000 14 C 2.387375 1.371044 2.336772 0.000000 15 C 2.812930 2.420535 3.629501 1.392312 0.000000 16 C 2.387677 2.728964 4.071794 2.347553 1.376656 17 C 1.375141 2.363769 3.603108 2.721848 2.407165 18 F 2.358162 3.599979 4.725027 4.063176 3.611977 19 F 3.606973 4.079762 5.422778 3.591277 2.350417 20 F 3.614186 2.345721 2.670634 1.354762 2.366165 21 C 4.887710 5.834195 6.012402 6.915950 7.239987 22 C 5.795305 6.820680 7.157660 7.776646 7.905355 23 F 6.962152 8.032100 8.313285 9.040707 9.170675 24 F 5.420994 6.316770 6.274436 7.534871 8.013017 25 S 4.565583 4.038160 5.084531 2.753364 1.752780 26 S 5.406399 4.825366 5.720750 3.640050 2.966840 27 C 5.712796 5.542510 6.623054 4.579448 3.585805 28 C 5.236006 5.313938 6.402196 4.655404 3.767506 29 F 4.361190 4.398226 5.366445 3.956803 3.417333 30 C 6.008461 6.331704 7.463804 5.813273 4.845558 31 F 5.990437 6.517143 7.589598 6.270080 5.451839 32 C 7.104849 7.425258 8.616640 6.777071 5.649114 33 S 8.336520 8.852578 10.062935 8.339970 7.197133 34 S 7.851558 8.600250 9.881863 8.235327 7.029903 35 C 7.205834 8.132195 9.334776 8.040978 7.019745 36 C 8.132196 9.093791 10.222186 9.099626 8.171344 37 F 9.334786 10.222198 11.360132 10.127721 9.146236 38 C 8.040969 9.099614 10.127696 9.305550 8.535518 39 C 7.019746 8.171345 9.146237 8.535517 7.883008 40 C 5.910313 7.070787 8.130455 7.376147 6.657656 41 C 6.010474 7.040407 8.225700 7.091981 6.161257 42 F 5.223401 6.200073 7.459538 6.145218 5.117978 43 F 4.990396 6.261206 7.248174 6.758728 6.204539 44 F 9.190159 10.242413 11.204013 10.495600 9.782319 45 C 7.458867 7.585254 8.777196 6.718352 5.521732 46 C 6.848307 6.757305 7.892863 5.746247 4.605423 47 F 7.598136 7.346141 8.435484 6.179842 5.058634 48 F 8.655731 8.793381 10.006547 7.876590 6.624523 49 Cl 5.175425 5.573301 5.667119 6.324676 6.734298 16 17 18 19 20 16 C 0.000000 17 C 1.370361 0.000000 18 F 2.333219 1.341747 0.000000 19 F 1.351121 2.339960 2.661181 0.000000 20 F 3.591010 4.076429 5.417876 4.713864 0.000000 21 C 6.452360 5.265705 4.860299 7.117559 7.943668 22 C 6.994106 5.899074 5.283893 7.439830 8.861388 23 F 8.207895 7.068588 6.336006 8.599260 10.137847 24 F 7.281031 6.004707 5.633527 8.044142 8.503586 25 S 2.746674 4.030764 5.074222 2.982853 2.986234 26 S 3.816089 4.954219 5.945973 4.003929 3.637835 27 C 3.822314 4.923477 5.572328 3.518613 4.996351 28 C 3.623072 4.421434 4.875922 3.365604 5.319407 29 F 3.318524 3.818928 4.408533 3.541182 4.657551 30 C 4.388765 5.036315 5.142749 3.820694 6.600521 31 F 4.777902 5.076642 4.940545 4.322913 7.181889 32 C 5.208485 6.009366 6.033346 4.351890 7.513826 33 S 6.544145 7.166048 6.889242 5.554992 9.180115 34 S 6.090229 6.553814 5.981802 4.932833 9.267354 35 C 5.910316 6.010486 5.223416 4.990408 9.190168 36 C 7.070792 7.040424 6.200092 6.261221 10.242424 37 F 8.130459 8.225725 7.459561 7.248186 11.204039 38 C 7.376156 7.091991 6.145234 6.758747 10.495597 39 C 6.657656 6.161257 5.117978 6.204526 9.782319 40 C 5.386080 4.935600 3.866025 4.891896 8.652939 41 C 4.935604 4.836582 3.927566 4.154161 8.322290 42 F 3.866026 3.927557 3.111327 2.951422 7.381829 43 F 4.891908 4.154144 2.951408 4.651725 8.081727 44 F 8.652948 8.322302 7.381847 8.081747 11.660809 45 C 5.342133 6.382895 6.605238 4.463561 7.281425 46 C 4.730939 5.905667 6.393828 4.078054 6.146468 47 F 5.419592 6.709930 7.307829 4.799022 6.366147 48 F 6.444315 7.522568 7.671281 5.438642 8.397217 49 Cl 6.351907 5.594695 5.725461 7.100214 7.041527 21 22 23 24 25 21 C 0.000000 22 C 1.357906 0.000000 23 F 2.330000 1.347106 0.000000 24 F 1.340938 2.332988 2.672939 0.000000 25 S 8.852413 9.419904 10.702597 9.697551 0.000000 26 S 8.909945 9.359716 10.689327 9.894855 2.042841 27 C 8.594547 8.798244 10.080746 9.720282 2.947884 28 C 7.439439 7.535738 8.801147 8.629623 3.761471 29 F 6.393830 6.627173 7.940899 7.544914 3.910160 30 C 7.553102 7.407322 8.579031 8.817840 4.883723 31 F 6.649676 6.337037 7.448078 7.958724 5.843928 32 C 8.801135 8.574889 9.681583 10.066539 5.346723 33 S 9.362083 8.890686 9.832283 10.653387 7.004784 34 S 8.929922 8.448338 9.282147 10.129752 7.073003 35 C 7.458791 6.848216 7.598045 8.655663 7.474760 36 C 7.585173 6.757209 7.346040 8.793304 8.687790 37 F 8.777121 7.892772 8.435384 10.006473 9.478672 38 C 6.718260 5.746140 6.179731 7.876501 9.288832 39 C 5.521732 4.605422 5.058635 6.624523 8.855731 40 C 5.342134 4.730941 5.419598 6.444319 7.640677 41 C 6.382815 5.905576 6.709845 7.522499 6.877282 42 F 6.605169 6.393749 7.307758 7.671225 5.800284 43 F 4.463566 4.078061 4.799036 5.438651 7.423939 44 F 7.281332 6.146361 6.366030 8.397122 10.539317 45 C 9.786919 9.691221 10.847502 11.008517 4.798901 46 C 9.691238 9.780550 11.014430 10.850436 3.656199 47 F 10.847523 11.014432 12.262770 11.959078 3.700182 48 F 11.008508 10.850408 11.959045 12.234045 5.723599 49 Cl 2.930335 3.336780 4.476210 3.858383 8.072658 26 27 28 29 30 26 S 0.000000 27 C 1.756505 0.000000 28 C 2.752055 1.390247 0.000000 29 F 2.968543 2.346138 1.337233 0.000000 30 C 4.030471 2.410006 1.365288 2.332719 0.000000 31 F 5.080907 3.616750 2.333282 2.684695 1.329581 32 C 4.580025 2.823898 2.405248 3.618679 1.396516 33 S 6.359624 4.604137 4.051923 5.107683 2.779470 34 S 7.004141 5.366148 4.778601 5.676206 3.641601 35 C 7.399112 5.851851 4.900269 5.422711 3.769601 36 C 8.432017 6.853031 5.786747 6.206978 4.568204 37 F 9.056458 7.381307 6.404291 6.978749 5.079070 38 C 9.063786 7.604037 6.406678 6.558592 5.314011 39 C 8.820195 7.538404 6.309119 6.238962 5.437412 40 C 7.800214 6.596293 5.457543 5.413133 4.729239 41 C 7.037629 5.697211 4.696147 4.961123 3.856814 42 F 6.252847 5.063874 4.279773 4.591021 3.733357 43 F 7.813496 6.863803 5.774592 5.494667 5.340453 44 F 10.183455 8.703701 7.473091 7.587120 6.343306 45 C 4.033377 2.407900 2.729919 4.067120 2.368875 46 C 2.763132 1.390894 2.359565 3.585416 2.726616 47 F 2.993922 2.356039 3.595120 4.699462 4.073527 48 F 5.091694 3.622572 4.070814 5.408029 3.597479 49 Cl 7.507293 7.311708 6.177044 4.968563 6.483146 31 32 33 34 35 31 F 0.000000 32 C 2.347106 0.000000 33 S 2.990749 1.780922 0.000000 34 S 3.631525 2.972432 2.048223 0.000000 35 C 3.156627 3.722759 2.990593 1.765661 0.000000 36 C 3.690054 4.562176 3.512750 2.761933 1.380897 37 F 4.327084 4.793844 3.350255 3.032345 2.369049 38 C 4.213908 5.595715 4.753373 4.031307 2.387375 39 C 4.321114 5.966919 5.488629 4.575960 2.812839 40 C 3.811980 5.297717 5.114567 4.005256 2.387617 41 C 3.207977 4.180688 3.985167 2.721233 1.375139 42 F 3.492430 4.049621 4.282982 2.951364 2.358161 43 F 4.525130 6.083197 6.194482 5.053030 3.606931 44 F 5.182767 6.595766 5.589578 5.104476 3.614186 45 C 3.583934 1.382661 2.767050 3.821977 4.887711 46 C 4.055672 2.391023 4.036469 4.910064 5.795306 47 F 5.402318 3.608428 5.090278 5.895763 6.962153 48 F 4.690299 2.345101 2.980487 4.012472 5.420994 49 Cl 5.699756 7.853651 8.666918 8.887049 7.665302 36 37 38 39 40 36 C 0.000000 37 F 1.343308 0.000000 38 C 1.371044 2.336771 0.000000 39 C 2.420463 3.629441 1.392276 0.000000 40 C 2.728942 4.071773 2.347573 1.376657 0.000000 41 C 2.363768 3.603106 2.721848 2.407082 1.370284 42 F 3.599978 4.725026 4.063176 3.611901 2.333142 43 F 4.079740 5.422757 3.591279 2.350417 1.351121 44 F 2.345721 2.670634 1.354762 2.366175 3.591044 45 C 5.834195 6.012401 6.915950 7.239952 6.452334 46 C 6.820680 7.157660 7.776647 7.905332 6.994089 47 F 8.032100 8.313285 9.040708 9.170645 8.207869 48 F 6.316769 6.274435 7.534871 8.012966 7.280990 49 Cl 7.784052 8.753758 7.189850 6.389492 6.218873 41 42 43 44 45 41 C 0.000000 42 F 1.341747 0.000000 43 F 2.339912 2.661117 0.000000 44 F 4.076429 5.417876 4.713877 0.000000 45 C 5.265705 4.860299 7.117547 7.943668 0.000000 46 C 5.899074 5.283894 7.439827 8.861388 1.357907 47 F 7.068588 6.336006 8.599249 10.137847 2.330000 48 F 6.004706 5.633526 8.044115 8.503585 1.340938 49 Cl 6.881197 7.101335 5.795807 7.707777 8.755236 46 47 48 49 46 C 0.000000 47 F 1.347106 0.000000 48 F 2.332989 2.672940 0.000000 49 Cl 8.523811 9.666731 10.054144 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.838866 3.134336 -0.831408 2 16 0 -4.126295 2.442278 1.069024 3 6 0 -3.811641 0.725894 0.868205 4 6 0 -2.556056 0.182634 1.115515 5 9 0 -1.577510 0.992862 1.532847 6 6 0 -2.296002 -1.146403 0.942175 7 9 0 -1.069116 -1.615168 1.149043 8 6 0 -3.281037 -2.019887 0.476357 9 16 0 -2.932676 -3.739157 0.169049 10 16 0 -2.062903 -3.658832 -1.683587 11 6 0 -0.348844 -3.458267 -1.310324 12 6 0 0.394706 -4.451055 -0.703380 13 9 0 -0.183078 -5.594836 -0.300382 14 6 0 1.741005 -4.284598 -0.504551 15 6 0 2.415822 -3.134449 -0.904939 16 6 0 1.641703 -2.150237 -1.476996 17 6 0 0.293606 -2.297995 -1.673696 18 9 0 -0.384883 -1.300627 -2.261229 19 9 0 2.232913 -1.005665 -1.884368 20 9 0 2.439739 -5.280136 0.092152 21 6 0 -4.537850 -1.486984 0.256834 22 6 0 -4.787298 -0.163529 0.430475 23 9 0 -6.017428 0.309913 0.152393 24 9 0 -5.519056 -2.296631 -0.167221 25 16 0 4.143275 -2.949720 -0.672517 26 16 0 4.268805 -2.369416 1.282141 27 6 0 3.967893 -0.643535 1.155261 28 6 0 2.694683 -0.112452 1.327521 29 9 0 1.686596 -0.943091 1.613859 30 6 0 2.446822 1.225009 1.210151 31 9 0 1.205779 1.683991 1.340276 32 6 0 3.465283 2.121586 0.879781 33 16 0 3.139696 3.856586 0.644307 34 16 0 2.428374 3.885633 -1.276212 35 6 0 0.689563 3.667961 -1.060073 36 6 0 -0.104636 4.625785 -0.461158 37 9 0 0.434567 5.742947 0.054289 38 6 0 -1.462448 4.451364 -0.385768 39 6 0 -2.098467 3.327981 -0.907230 40 6 0 -1.276759 2.376611 -1.468367 41 6 0 0.082645 2.532202 -1.542471 42 9 0 0.810397 1.568842 -2.127790 43 9 0 -1.828986 1.258954 -1.989341 44 9 0 -2.211138 5.412415 0.206873 45 6 0 4.737363 1.599233 0.735865 46 6 0 4.974617 0.267351 0.852970 47 9 0 6.224868 -0.192190 0.652001 48 9 0 5.748664 2.429673 0.443029 49 17 0 -3.067620 -1.805526 2.771554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0559971 0.0496669 0.0306162 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9989.2451287569 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9989.0632664154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.19D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 8.75D-07 NBFU= 1142 ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 72737328. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 4922. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 4916 4826. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 4922. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2469 479. Error on total polarization charges = 0.02974 SCF Done: E(RB3LYP) = -6158.80078522 A.U. after 18 cycles NFock= 18 Conv=0.20D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.45037 -88.90577 -88.90572 -88.90378 -88.90320 Alpha occ. eigenvalues -- -88.89517 -88.89475 -88.89301 -88.89280 -24.73058 Alpha occ. eigenvalues -- -24.72988 -24.72843 -24.72821 -24.72757 -24.72735 Alpha occ. eigenvalues -- -24.72602 -24.72539 -24.72485 -24.72432 -24.72416 Alpha occ. eigenvalues -- -24.72175 -24.70944 -24.70928 -24.70808 -24.70785 Alpha occ. eigenvalues -- -10.30637 -10.30550 -10.30535 -10.30500 -10.30474 Alpha occ. eigenvalues -- -10.30459 -10.30379 -10.30347 -10.30345 -10.30313 Alpha occ. eigenvalues -- -10.30196 -10.30190 -10.29685 -10.27279 -10.27203 Alpha occ. eigenvalues -- -10.26772 -10.25553 -10.25459 -10.25307 -10.25138 Alpha occ. eigenvalues -- -10.25102 -10.25030 -10.22749 -10.22572 -9.37045 Alpha occ. eigenvalues -- -7.99094 -7.99069 -7.98926 -7.98874 -7.98073 Alpha occ. eigenvalues -- -7.98058 -7.97839 -7.97758 -7.12918 -7.12801 Alpha occ. eigenvalues -- -7.12669 -5.95560 -5.95530 -5.95391 -5.95336 Alpha occ. eigenvalues -- -5.95136 -5.95122 -5.94974 -5.94915 -5.94515 Alpha occ. eigenvalues -- -5.94512 -5.94356 -5.94320 -5.94309 -5.94225 Alpha occ. eigenvalues -- -5.94176 -5.94126 -5.94114 -5.94103 -5.93867 Alpha occ. eigenvalues -- -5.93799 -5.93351 -5.93315 -5.93109 -5.93026 Alpha occ. eigenvalues -- -1.28232 -1.27692 -1.27508 -1.27423 -1.27357 Alpha occ. eigenvalues -- -1.27200 -1.26699 -1.26501 -1.26187 -1.25844 Alpha occ. eigenvalues -- -1.25838 -1.25809 -1.25774 -1.25644 -1.24816 Alpha occ. eigenvalues -- -1.24333 -0.93935 -0.93749 -0.93535 -0.91943 Alpha occ. eigenvalues -- -0.88475 -0.87419 -0.86664 -0.84431 -0.83781 Alpha occ. eigenvalues -- -0.80582 -0.80430 -0.80191 -0.80134 -0.80060 Alpha occ. eigenvalues -- -0.78918 -0.76448 -0.75232 -0.73043 -0.71149 Alpha occ. eigenvalues -- -0.70989 -0.67879 -0.67805 -0.67694 -0.67492 Alpha occ. eigenvalues -- -0.66732 -0.65690 -0.65075 -0.64907 -0.63800 Alpha occ. eigenvalues -- -0.61088 -0.60875 -0.60614 -0.60351 -0.59555 Alpha occ. eigenvalues -- 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eigenvalues -- 0.10849 0.11183 0.11496 0.11659 0.11972 Alpha virt. eigenvalues -- 0.12086 0.12248 0.12448 0.12501 0.12705 Alpha virt. eigenvalues -- 0.12717 0.12795 0.13046 0.13198 0.13442 Alpha virt. eigenvalues -- 0.13592 0.13779 0.14041 0.14112 0.14647 Alpha virt. eigenvalues -- 0.14814 0.14969 0.15048 0.15255 0.15278 Alpha virt. eigenvalues -- 0.15443 0.15590 0.15722 0.15991 0.16066 Alpha virt. eigenvalues -- 0.16406 0.16512 0.16633 0.17277 0.17427 Alpha virt. eigenvalues -- 0.17540 0.17794 0.17908 0.18110 0.18399 Alpha virt. eigenvalues -- 0.18672 0.18916 0.18979 0.19223 0.19264 Alpha virt. eigenvalues -- 0.19507 0.19637 0.19860 0.20032 0.20387 Alpha virt. eigenvalues -- 0.20617 0.20732 0.20847 0.20931 0.21186 Alpha virt. eigenvalues -- 0.21306 0.21413 0.21540 0.21936 0.22107 Alpha virt. eigenvalues -- 0.22169 0.22330 0.22488 0.22715 0.23008 Alpha virt. eigenvalues -- 0.23122 0.23258 0.23383 0.23519 0.23756 Alpha virt. eigenvalues -- 0.24118 0.24189 0.24537 0.24657 0.24709 Alpha virt. eigenvalues -- 0.24950 0.25219 0.25386 0.25554 0.25650 Alpha virt. eigenvalues -- 0.25775 0.26011 0.26072 0.26236 0.26484 Alpha virt. eigenvalues -- 0.26679 0.26810 0.26824 0.27014 0.27585 Alpha virt. eigenvalues -- 0.27833 0.27884 0.28116 0.28170 0.28629 Alpha virt. eigenvalues -- 0.28909 0.28994 0.29179 0.29338 0.29446 Alpha virt. eigenvalues -- 0.29586 0.29790 0.29939 0.30253 0.30412 Alpha virt. eigenvalues -- 0.30543 0.30908 0.31219 0.31369 0.31500 Alpha virt. eigenvalues -- 0.31684 0.31786 0.31876 0.32257 0.32344 Alpha virt. eigenvalues -- 0.32571 0.32780 0.32912 0.33140 0.33504 Alpha virt. eigenvalues -- 0.33567 0.33789 0.34004 0.34472 0.34577 Alpha virt. eigenvalues -- 0.34582 0.35145 0.35322 0.35571 0.35659 Alpha virt. eigenvalues -- 0.35923 0.36116 0.36162 0.36300 0.36618 Alpha virt. eigenvalues -- 0.36875 0.37208 0.37325 0.37959 0.38007 Alpha virt. eigenvalues -- 0.38509 0.38677 0.38816 0.39034 0.39477 Alpha virt. eigenvalues -- 0.39745 0.39877 0.40078 0.40185 0.40327 Alpha virt. eigenvalues -- 0.40695 0.40873 0.41230 0.41323 0.41380 Alpha virt. eigenvalues -- 0.41713 0.41903 0.42053 0.42298 0.42560 Alpha virt. eigenvalues -- 0.42685 0.42856 0.43015 0.43112 0.43283 Alpha virt. eigenvalues -- 0.43440 0.43708 0.43852 0.43983 0.44480 Alpha virt. eigenvalues -- 0.44728 0.45188 0.45372 0.45916 0.46611 Alpha virt. eigenvalues -- 0.46893 0.47242 0.47451 0.47573 0.47775 Alpha virt. eigenvalues -- 0.48291 0.48377 0.48627 0.48791 0.48958 Alpha virt. eigenvalues -- 0.49394 0.49541 0.49780 0.50047 0.50201 Alpha virt. eigenvalues -- 0.50762 0.50847 0.51549 0.51658 0.51921 Alpha virt. eigenvalues -- 0.52393 0.53027 0.53337 0.53523 0.54361 Alpha virt. eigenvalues -- 0.54592 0.54853 0.54959 0.55601 0.55923 Alpha virt. eigenvalues -- 0.55986 0.56134 0.56724 0.56861 0.57045 Alpha virt. eigenvalues -- 0.57787 0.57885 0.58465 0.58702 0.59017 Alpha virt. eigenvalues -- 0.59325 0.59749 0.59977 0.60368 0.60721 Alpha virt. eigenvalues -- 0.61216 0.61458 0.61701 0.62006 0.62169 Alpha virt. eigenvalues -- 0.62684 0.62803 0.63238 0.63470 0.63584 Alpha virt. eigenvalues -- 0.64098 0.64153 0.65203 0.65352 0.65733 Alpha virt. eigenvalues -- 0.66303 0.66425 0.66725 0.66815 0.67281 Alpha virt. eigenvalues -- 0.67713 0.68092 0.68103 0.68809 0.68867 Alpha virt. eigenvalues -- 0.69431 0.69701 0.69988 0.70253 0.70572 Alpha virt. eigenvalues -- 0.71203 0.71398 0.71778 0.71864 0.72406 Alpha virt. eigenvalues -- 0.72675 0.72898 0.73479 0.74153 0.74904 Alpha virt. eigenvalues -- 0.75068 0.75624 0.75733 0.76405 0.77140 Alpha virt. eigenvalues -- 0.77350 0.77799 0.77865 0.78086 0.78401 Alpha virt. eigenvalues -- 0.78842 0.79316 0.80043 0.80186 0.80723 Alpha virt. eigenvalues -- 0.81039 0.81208 0.81777 0.82852 0.83143 Alpha virt. eigenvalues -- 0.83675 0.84200 0.84604 0.84885 0.85405 Alpha virt. eigenvalues -- 0.86202 0.86329 0.86454 0.86960 0.87439 Alpha virt. eigenvalues -- 0.87466 0.88230 0.88679 0.89057 0.89188 Alpha virt. eigenvalues -- 0.89935 0.90489 0.91054 0.91397 0.91690 Alpha virt. eigenvalues -- 0.91842 0.92080 0.92447 0.92611 0.93378 Alpha virt. eigenvalues -- 0.93445 0.94337 0.94562 0.94891 0.95788 Alpha virt. eigenvalues -- 0.95993 0.96253 0.96377 0.96765 0.97284 Alpha virt. eigenvalues -- 0.97408 0.98263 0.98531 0.98666 0.98896 Alpha virt. eigenvalues -- 0.99436 0.99590 1.00167 1.00407 1.00578 Alpha virt. eigenvalues -- 1.01245 1.01661 1.01930 1.02203 1.02976 Alpha virt. eigenvalues -- 1.03209 1.04206 1.04500 1.04745 1.04924 Alpha virt. eigenvalues -- 1.05399 1.05854 1.06242 1.07439 1.07752 Alpha virt. eigenvalues -- 1.07812 1.08099 1.08566 1.09122 1.09473 Alpha virt. eigenvalues -- 1.09822 1.10300 1.10698 1.10961 1.11326 Alpha virt. eigenvalues -- 1.11739 1.12577 1.13152 1.13378 1.13619 Alpha virt. eigenvalues -- 1.14148 1.14961 1.15021 1.15370 1.15568 Alpha virt. eigenvalues -- 1.16269 1.16876 1.16895 1.17464 1.17619 Alpha virt. eigenvalues -- 1.18496 1.19523 1.19930 1.20746 1.21086 Alpha virt. eigenvalues -- 1.22173 1.22220 1.23051 1.24179 1.24475 Alpha virt. eigenvalues -- 1.25419 1.25686 1.26223 1.26340 1.26495 Alpha virt. eigenvalues -- 1.27474 1.27856 1.28772 1.30373 1.31121 Alpha virt. eigenvalues -- 1.31659 1.32272 1.35386 1.36522 1.36944 Alpha virt. eigenvalues -- 1.37413 1.37908 1.38148 1.38362 1.38979 Alpha virt. eigenvalues -- 1.40551 1.42289 1.42757 1.43299 1.43481 Alpha virt. eigenvalues -- 1.44011 1.44294 1.44494 1.45081 1.45195 Alpha virt. eigenvalues -- 1.45840 1.46228 1.46399 1.46663 1.46928 Alpha virt. eigenvalues -- 1.47538 1.48089 1.48540 1.49036 1.49887 Alpha virt. eigenvalues -- 1.49951 1.50528 1.50792 1.51557 1.51960 Alpha virt. eigenvalues -- 1.52570 1.52913 1.53376 1.53726 1.53803 Alpha virt. eigenvalues -- 1.54559 1.54636 1.55248 1.55745 1.56135 Alpha virt. eigenvalues -- 1.56266 1.56536 1.56885 1.57950 1.58155 Alpha virt. eigenvalues -- 1.59003 1.59317 1.60144 1.60171 1.60667 Alpha virt. eigenvalues -- 1.60798 1.61190 1.61338 1.61756 1.62301 Alpha virt. eigenvalues -- 1.62821 1.63311 1.63351 1.63529 1.63722 Alpha virt. eigenvalues -- 1.64627 1.65187 1.65489 1.66259 1.66637 Alpha virt. eigenvalues -- 1.67734 1.68736 1.69936 1.70916 1.71742 Alpha virt. eigenvalues -- 1.72487 1.73653 1.74113 1.74814 1.75412 Alpha virt. eigenvalues -- 1.76048 1.76292 1.76768 1.77410 1.77695 Alpha virt. eigenvalues -- 1.78079 1.78263 1.78457 1.79012 1.79706 Alpha virt. eigenvalues -- 1.80091 1.80523 1.80802 1.81088 1.81647 Alpha virt. eigenvalues -- 1.82453 1.83125 1.83414 1.83789 1.84003 Alpha virt. eigenvalues -- 1.84268 1.84598 1.84804 1.85332 1.85560 Alpha virt. eigenvalues -- 1.86050 1.86545 1.86974 1.87499 1.87921 Alpha virt. eigenvalues -- 1.88118 1.88436 1.89158 1.90432 1.91450 Alpha virt. eigenvalues -- 1.91787 1.92671 1.93133 1.93265 1.94444 Alpha virt. eigenvalues -- 1.95463 1.95911 1.96744 1.99359 2.00488 Alpha virt. eigenvalues -- 2.01970 2.02155 2.02962 2.04079 2.05174 Alpha virt. eigenvalues -- 2.06339 2.06619 2.07505 2.08329 2.08549 Alpha virt. eigenvalues -- 2.09175 2.09874 2.10582 2.11236 2.11939 Alpha virt. eigenvalues -- 2.14412 2.14978 2.15332 2.16088 2.16459 Alpha virt. eigenvalues -- 2.16536 2.16977 2.18218 2.18515 2.19413 Alpha virt. eigenvalues -- 2.19842 2.20146 2.20657 2.21047 2.21907 Alpha virt. eigenvalues -- 2.23095 2.23489 2.23684 2.24085 2.25242 Alpha virt. eigenvalues -- 2.25598 2.25998 2.26509 2.26738 2.27242 Alpha virt. eigenvalues -- 2.27679 2.28198 2.28689 2.29990 2.31205 Alpha virt. eigenvalues -- 2.33061 2.34765 2.36559 2.37621 2.37807 Alpha virt. eigenvalues -- 2.38146 2.39170 2.39727 2.39805 2.40071 Alpha virt. eigenvalues -- 2.41759 2.42484 2.42707 2.44252 2.45706 Alpha virt. eigenvalues -- 2.46021 2.46425 2.47797 2.48488 2.50953 Alpha virt. eigenvalues -- 2.62578 2.64471 2.65360 2.66782 2.73485 Alpha virt. eigenvalues -- 2.75394 2.76096 2.77640 2.80164 2.81483 Alpha virt. eigenvalues -- 2.82443 2.84627 2.86208 2.87441 2.88060 Alpha virt. eigenvalues -- 2.89450 2.90028 2.92359 2.93601 2.94494 Alpha virt. eigenvalues -- 2.96147 2.96902 2.98099 2.99787 3.00740 Alpha virt. eigenvalues -- 3.07750 3.08066 3.08642 3.09098 3.09154 Alpha virt. eigenvalues -- 3.10651 3.11820 3.11887 3.12571 3.13497 Alpha virt. eigenvalues -- 3.13844 3.14194 3.15086 3.16344 3.17196 Alpha virt. eigenvalues -- 3.17898 3.18465 3.18995 3.20005 3.21427 Alpha virt. eigenvalues -- 3.22264 3.22490 3.22550 3.23424 3.23848 Alpha virt. eigenvalues -- 3.24786 3.26299 3.29133 3.42374 3.43715 Alpha virt. eigenvalues -- 3.45627 3.47370 3.48660 3.48904 3.49685 Alpha virt. eigenvalues -- 3.53945 3.70550 3.71627 3.72045 3.72913 Alpha virt. eigenvalues -- 3.73351 3.73598 3.74198 3.75287 3.75514 Alpha virt. eigenvalues -- 3.75639 3.76253 3.76367 3.76561 3.76618 Alpha virt. eigenvalues -- 3.76828 3.77014 3.77125 3.77276 3.77608 Alpha virt. eigenvalues -- 3.77730 3.77837 3.78222 3.78579 3.78805 Alpha virt. eigenvalues -- 3.79407 3.79592 3.79859 3.80172 3.80586 Alpha virt. eigenvalues -- 3.80683 3.81606 3.81907 3.83491 3.83588 Alpha virt. eigenvalues -- 3.84132 3.86116 3.92406 3.92430 3.92712 Alpha virt. eigenvalues -- 3.93561 3.93725 3.94264 3.94778 3.96547 Alpha virt. eigenvalues -- 3.96735 3.96835 3.97210 3.97259 3.97771 Alpha virt. eigenvalues -- 3.97927 3.97948 3.98351 3.98567 3.98957 Alpha virt. eigenvalues -- 3.99410 3.99527 3.99812 4.00016 4.00207 Alpha virt. eigenvalues -- 4.00451 4.00732 4.01653 4.03482 4.05023 Alpha virt. eigenvalues -- 4.05136 4.05424 4.05816 4.08165 4.15756 Alpha virt. eigenvalues -- 4.15823 4.16959 4.17274 4.17367 4.18285 Alpha virt. eigenvalues -- 4.19038 4.20381 4.74497 4.74759 4.75219 Alpha virt. eigenvalues -- 4.77670 4.80021 4.82308 4.83470 4.85099 Alpha virt. eigenvalues -- 4.86503 4.86868 4.86971 4.87879 4.92283 Alpha virt. eigenvalues -- 4.92331 4.92623 4.94573 4.95150 4.95497 Alpha virt. eigenvalues -- 4.96035 4.99098 6.29921 6.30785 6.31150 Alpha virt. eigenvalues -- 6.32782 6.34759 6.35437 6.35615 6.36503 Alpha virt. eigenvalues -- 6.37289 6.37756 6.38634 6.39251 6.40088 Alpha virt. eigenvalues -- 6.40250 6.41463 6.42962 6.44597 6.45196 Alpha virt. eigenvalues -- 6.45793 6.46503 6.46654 6.48559 6.50173 Alpha virt. eigenvalues -- 6.50426 6.50716 6.51114 6.52106 6.52473 Alpha virt. eigenvalues -- 6.54217 6.55396 6.57271 6.57585 6.58447 Alpha virt. eigenvalues -- 6.59001 6.59481 6.61664 6.75782 6.77206 Alpha virt. eigenvalues -- 6.78817 6.81043 6.82268 6.82964 6.83445 Alpha virt. eigenvalues -- 6.85273 6.88549 6.92250 6.93959 6.97411 Alpha virt. eigenvalues -- 7.90783 7.92777 7.93319 7.95193 7.99086 Alpha virt. eigenvalues -- 8.01199 8.02637 8.04982 9.99873 17.35458 Alpha virt. eigenvalues -- 17.35594 17.36252 17.37043 17.37435 17.38010 Alpha virt. eigenvalues -- 17.38686 17.38894 17.39940 17.41546 17.43105 Alpha virt. eigenvalues -- 17.44030 17.45586 17.46931 17.47996 17.49504 Alpha virt. eigenvalues -- 17.50237 17.51149 17.52541 17.54143 17.55116 Alpha virt. eigenvalues -- 17.57008 17.57658 17.59223 23.35920 23.37617 Alpha virt. eigenvalues -- 23.37928 23.43398 23.80664 23.81758 23.83311 Alpha virt. eigenvalues -- 23.85529 23.91691 23.92748 23.93795 23.97221 Alpha virt. eigenvalues -- 23.98820 24.01698 24.02383 24.02829 24.03518 Alpha virt. eigenvalues -- 24.03773 24.05458 24.09076 24.13116 24.14036 Alpha virt. eigenvalues -- 24.14103 24.16504 26.23777 26.30782 26.75012 Alpha virt. eigenvalues -- 66.76339 66.76643 66.76897 66.78604 66.79347 Alpha virt. eigenvalues -- 66.80067 66.80822 66.81175 66.81606 66.81759 Alpha virt. eigenvalues -- 66.82965 66.83960 66.84369 66.85151 66.85594 Alpha virt. eigenvalues -- 66.88014 189.08235 189.10722 189.11461 189.13516 Alpha virt. eigenvalues -- 189.17783 189.20388 189.22239 189.24972 216.03299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 22.991263 2.265437 -0.518763 1.716716 -0.047198 -1.071531 2 S 2.265437 22.815277 1.311755 0.086071 -0.074038 -3.688255 3 C -0.518763 1.311755 50.164050 -8.849371 0.027106 -27.353621 4 C 1.716716 0.086071 -8.849371 44.423612 0.014931 -4.963191 5 F -0.047198 -0.074038 0.027106 0.014931 9.078735 -0.312910 6 C -1.071531 -3.688255 -27.353621 -4.963191 -0.312910 59.577718 7 F 0.003566 0.016742 0.185377 -0.271172 0.001429 0.068954 8 C -0.537942 -1.295026 0.855143 -14.402935 0.283549 -11.058984 9 S -0.021807 -0.246453 -1.585149 -0.866052 0.027122 3.218839 10 S 0.003659 0.038034 0.151090 -0.227297 0.007383 1.347940 11 C 0.039332 0.034322 0.168134 0.761623 -0.000568 1.548641 12 C 0.008218 0.010319 0.241784 0.342469 0.002756 -1.963446 13 F 0.000009 0.000030 0.000150 -0.005991 -0.000002 0.010618 14 C 0.001339 0.002258 0.122042 0.006845 0.001289 -0.745398 15 C 0.015574 0.018297 0.113070 0.546267 -0.001236 -0.943230 16 C 0.024294 0.021556 -0.349616 -0.138849 -0.006753 0.063047 17 C -0.086615 -0.094005 -0.175842 -0.832270 -0.002050 0.624535 18 F 0.001036 0.000112 -0.024346 -0.040776 -0.000541 0.048222 19 F -0.000191 -0.000026 -0.000820 -0.003010 0.000053 0.015529 20 F 0.000000 -0.000000 -0.000098 -0.000349 -0.000000 -0.000138 21 C 0.491620 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-0.045077 0.004516 32 C -0.166750 35.846801 -1.335620 -1.843851 -3.350449 2.132170 33 S -0.063452 -1.335620 21.251306 1.677130 1.812170 -2.104420 34 S -0.043195 -1.843851 1.677130 23.528223 0.682253 -0.817693 35 C -0.045077 -3.350449 1.812170 0.682253 39.084366 -6.731374 36 C 0.004516 2.132170 -2.104420 -0.817693 -6.731374 36.498137 37 F -0.000653 -0.009361 0.021945 0.024457 -0.180700 0.598716 38 C 0.033287 0.900946 -0.523899 -1.594946 -7.083078 -10.687446 39 C 0.080588 0.640156 -0.711964 -2.656891 -9.547885 -5.031251 40 C -0.033157 0.549579 -0.803554 -2.127276 -13.977375 6.424389 41 C -0.005551 0.041403 0.612627 -0.160405 5.105284 -11.854171 42 F 0.000468 0.022371 -0.020553 -0.082512 -0.312246 0.111151 43 F -0.000247 -0.009296 0.002330 0.014749 0.060279 -0.008888 44 F -0.000128 0.001216 -0.000609 -0.006232 -0.064436 -0.204543 45 C 0.077027 -2.121035 -2.040630 -1.391577 0.434007 0.330278 46 C -0.020287 -5.112499 -0.089450 0.407212 -0.229220 -0.321732 47 F 0.000239 -0.065797 -0.012131 0.000626 0.000366 0.000238 48 F -0.000524 -0.213205 0.007310 -0.002036 0.002341 -0.006298 49 Cl 0.000140 0.034013 -0.000258 0.001018 0.017954 -0.003305 37 38 39 40 41 42 1 S -0.008564 -1.247777 1.240654 0.353083 -2.417832 0.020671 2 S -0.001146 -1.658838 0.719291 0.953949 -1.100545 0.004276 3 C 0.001789 0.164036 -4.414732 2.478140 1.067208 0.003057 4 C -0.001835 0.043781 1.828513 -1.348616 -1.222158 0.019382 5 F -0.000027 -0.005525 -0.023695 0.052366 -0.018401 -0.000765 6 C 0.000440 0.689184 1.126540 -1.375258 0.112107 -0.018870 7 F -0.000001 -0.001972 -0.001002 0.042684 -0.029316 -0.000055 8 C 0.000072 0.226263 -0.270142 -0.450802 0.726964 -0.004099 9 S 0.000003 -0.001899 -0.017152 -0.089071 0.110236 -0.000835 10 S -0.000002 -0.013829 -0.075874 0.096515 0.004933 0.000849 11 C -0.000010 -0.060066 -0.036939 0.261944 -0.478421 0.016125 12 C 0.000004 0.010632 0.060631 -0.118419 -0.032479 0.002469 13 F -0.000000 -0.000006 -0.000038 0.000282 -0.000207 0.000000 14 C -0.000005 -0.018924 -0.035467 0.125375 -0.062738 0.000895 15 C -0.000019 -0.037019 0.009246 0.608443 -0.654815 0.021145 16 C 0.000122 0.125834 0.571555 0.153948 -0.770220 0.009972 17 C -0.000131 -0.037534 -0.659640 -1.008896 2.029296 -0.046259 18 F -0.000000 -0.000474 0.017897 0.027008 -0.052864 0.010226 19 F -0.000000 -0.000298 -0.001036 0.019512 -0.020821 0.003819 20 F 0.000000 0.000001 0.000009 0.000008 -0.000055 0.000000 21 C 0.000006 -0.353430 -0.478560 0.338625 0.162471 0.001683 22 C 0.000247 0.437976 0.913582 -0.108190 0.343632 -0.003429 23 F 0.000000 -0.010850 0.013352 -0.004280 -0.002795 -0.000000 24 F -0.000000 0.000222 0.001341 0.000407 -0.000699 -0.000000 25 S 0.000004 0.002298 0.012681 0.019034 -0.050751 -0.000432 26 S -0.000011 0.005997 0.024755 0.036403 -0.060427 -0.000964 27 C -0.000549 0.094939 0.081861 -0.053276 0.058827 -0.016031 28 C -0.007992 0.037572 0.603660 0.239578 -0.891618 -0.039780 29 F -0.000000 0.000354 -0.001507 -0.002670 -0.000018 -0.000686 30 C 0.017661 -0.649467 -1.002268 -0.457296 0.412602 0.056217 31 F -0.000653 0.033287 0.080588 -0.033157 -0.005551 0.000468 32 C -0.009361 0.900946 0.640156 0.549579 0.041403 0.022371 33 S 0.021945 -0.523899 -0.711964 -0.803554 0.612627 -0.020553 34 S 0.024457 -1.594946 -2.656891 -2.127276 -0.160405 -0.082512 35 C -0.180700 -7.083078 -9.547885 -13.977375 5.105284 -0.312246 36 C 0.598716 -10.687446 -5.031251 6.424389 -11.854171 0.111151 37 F 9.077386 -0.214250 -0.075611 -0.053169 -0.013616 -0.000452 38 C -0.214250 36.843999 -0.826676 -11.378529 2.701129 -0.028900 39 C -0.075611 -0.826676 39.552112 0.428790 -17.558098 0.107769 40 C -0.053169 -11.378529 0.428790 40.201460 -13.935980 -0.123359 41 C -0.013616 2.701129 -17.558098 -13.935980 44.102880 0.377901 42 F -0.000452 -0.028900 0.107769 -0.123359 0.377901 8.990506 43 F 0.000241 0.101138 -0.290411 0.472519 -0.188207 0.002751 44 F 0.007432 0.593740 -0.207308 0.008211 -0.051006 0.000248 45 C -0.014351 0.026503 0.194699 0.202201 0.044626 -0.004430 46 C 0.000651 -0.076859 -0.075736 0.107837 0.234837 0.011861 47 F 0.000000 0.000000 0.000027 0.000241 -0.000597 -0.000003 48 F 0.000011 -0.000624 -0.000198 -0.000123 -0.000961 -0.000026 49 Cl 0.000003 0.007367 0.131436 -0.157789 0.000272 -0.000149 43 44 45 46 47 48 1 S -0.108429 -0.003407 0.018380 -0.007649 0.000000 -0.000007 2 S -0.026297 0.000913 0.007930 -0.005445 -0.000000 -0.000002 3 C 0.034159 0.006557 -0.071630 0.019840 -0.000011 0.000009 4 C -0.009066 0.004541 0.168055 -0.152894 -0.000043 -0.000032 5 F 0.001070 -0.000340 -0.003241 0.000041 0.000000 -0.000000 6 C -0.050582 -0.005239 -0.042768 0.139163 0.000049 0.000033 7 F -0.000733 0.000001 -0.001741 0.002152 -0.000000 0.000000 8 C 0.052693 -0.001266 -0.046209 0.009969 -0.000016 0.000004 9 S 0.002915 -0.000038 -0.003059 0.010228 -0.000001 0.000000 10 S -0.006777 -0.000004 -0.004691 0.027087 -0.000012 -0.000000 11 C 0.001434 0.000044 -0.033923 0.126689 -0.000336 0.000014 12 C 0.005530 -0.000000 -0.091715 -0.122723 0.000089 0.000007 13 F 0.000000 -0.000000 0.000008 0.000228 -0.000000 -0.000000 14 C -0.000235 0.000002 -0.281031 0.313607 -0.007853 -0.000003 15 C -0.000219 0.000011 -0.322588 0.766781 0.013349 0.000570 16 C 0.027192 0.000007 0.130941 0.207760 -0.005186 0.000060 17 C -0.025135 -0.000054 0.179570 0.100074 -0.004170 -0.000039 18 F 0.004159 -0.000000 0.001467 -0.002318 0.000000 -0.000000 19 F -0.000507 -0.000000 0.005854 -0.004803 -0.000147 -0.000052 20 F -0.000000 0.000000 0.000068 -0.010795 0.000007 0.000000 21 C 0.010530 -0.000081 -0.000245 -0.012109 -0.000000 -0.000000 22 C -0.000829 -0.009584 -0.013156 0.011656 -0.000000 0.000001 23 F -0.000081 0.000002 0.000000 -0.000001 -0.000000 0.000000 24 F -0.000051 0.000000 0.000000 0.000001 0.000000 -0.000000 25 S -0.000146 0.000000 0.428730 -1.896047 -0.001415 0.000037 26 S -0.000082 -0.000002 -0.048459 -1.493031 0.018007 -0.007971 27 C -0.001512 -0.000104 -4.151193 -4.075380 -0.186717 -0.053110 28 C -0.003520 -0.000456 6.267961 -13.661433 0.002820 -0.017791 29 F 0.000095 -0.000000 -0.046199 0.163519 -0.000259 0.000200 30 C 0.014619 -0.000614 -15.218167 7.247695 -0.057200 0.075643 31 F -0.000247 -0.000128 0.077027 -0.020287 0.000239 -0.000524 32 C -0.009296 0.001216 -2.121035 -5.112499 -0.065797 -0.213205 33 S 0.002330 -0.000609 -2.040630 -0.089450 -0.012131 0.007310 34 S 0.014749 -0.006232 -1.391577 0.407212 0.000626 -0.002036 35 C 0.060279 -0.064436 0.434007 -0.229220 0.000366 0.002341 36 C -0.008888 -0.204543 0.330278 -0.321732 0.000238 -0.006298 37 F 0.000241 0.007432 -0.014351 0.000651 0.000000 0.000011 38 C 0.101138 0.593740 0.026503 -0.076859 0.000000 -0.000624 39 C -0.290411 -0.207308 0.194699 -0.075736 0.000027 -0.000198 40 C 0.472519 0.008211 0.202201 0.107837 0.000241 -0.000123 41 C -0.188207 -0.051006 0.044626 0.234837 -0.000597 -0.000961 42 F 0.002751 0.000248 -0.004430 0.011861 -0.000003 -0.000026 43 F 8.970130 -0.000291 -0.001935 0.000290 -0.000000 0.000000 44 F -0.000291 9.075058 0.000037 0.000015 -0.000000 0.000000 45 C -0.001935 0.000037 37.457942 -13.878810 -0.239567 0.524140 46 C 0.000290 0.000015 -13.878810 37.714042 0.600538 -0.264402 47 F -0.000000 -0.000000 -0.239567 0.600538 9.081839 0.008876 48 F 0.000000 0.000000 0.524140 -0.264402 0.008876 9.090638 49 Cl -0.002895 0.000013 0.001825 -0.003203 0.000000 0.000000 49 1 S -0.018944 2 S -0.234586 3 C -0.850852 4 C 0.069451 5 F -0.027655 6 C 0.491779 7 F -0.239743 8 C -2.233514 9 S 0.346459 10 S -0.397861 11 C 0.352974 12 C -0.136662 13 F -0.003252 14 C -0.049973 15 C -0.055810 16 C -0.033373 17 C 0.125631 18 F -0.004733 19 F 0.000100 20 F 0.000029 21 C -0.794342 22 C 0.115088 23 F -0.020812 24 F 0.008240 25 S -0.001092 26 S 0.004455 27 C 0.027024 28 C -0.000571 29 F 0.001300 30 C -0.031408 31 F 0.000140 32 C 0.034013 33 S -0.000258 34 S 0.001018 35 C 0.017954 36 C -0.003305 37 F 0.000003 38 C 0.007367 39 C 0.131436 40 C -0.157789 41 C 0.000272 42 F -0.000149 43 F -0.002895 44 F 0.000013 45 C 0.001825 46 C -0.003203 47 F 0.000000 48 F 0.000000 49 Cl 21.564520 Mulliken charges: 1 1 S -0.212237 2 S -0.214289 3 C 1.220537 4 C -0.866416 5 F -0.036354 6 C -0.118531 7 F 0.013509 8 C 1.621215 9 S -0.198604 10 S -0.101208 11 C 1.390373 12 C -0.368186 13 F -0.159916 14 C -0.516071 15 C 1.738427 16 C -0.798252 17 C -0.693801 18 F -0.082035 19 F -0.046863 20 F -0.143980 21 C -0.381169 22 C -0.739346 23 F -0.161205 24 F -0.166303 25 S -0.205270 26 S -0.121192 27 C 1.467865 28 C -0.584238 29 F -0.038647 30 C -0.639583 31 F -0.031326 32 C 1.520335 33 S -0.061229 34 S -0.404158 35 C 1.561744 36 C -0.471568 37 F -0.168735 38 C -0.534087 39 C 1.638933 40 C -0.595445 41 C -0.613462 42 F -0.090972 43 F -0.042450 44 F -0.142307 45 C -0.429901 46 C -0.706949 47 F -0.145852 48 F -0.142490 49 Cl -0.998310 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.212237 2 S -0.214289 3 C 1.220537 4 C -0.866416 5 F -0.036354 6 C -0.118531 7 F 0.013509 8 C 1.621215 9 S -0.198604 10 S -0.101208 11 C 1.390373 12 C -0.368186 13 F -0.159916 14 C -0.516071 15 C 1.738427 16 C -0.798252 17 C -0.693801 18 F -0.082035 19 F -0.046863 20 F -0.143980 21 C -0.381169 22 C -0.739346 23 F -0.161205 24 F -0.166303 25 S -0.205270 26 S -0.121192 27 C 1.467865 28 C -0.584238 29 F -0.038647 30 C -0.639583 31 F -0.031326 32 C 1.520335 33 S -0.061229 34 S -0.404158 35 C 1.561744 36 C -0.471568 37 F -0.168735 38 C -0.534087 39 C 1.638933 40 C -0.595445 41 C -0.613462 42 F -0.090972 43 F -0.042450 44 F -0.142307 45 C -0.429901 46 C -0.706949 47 F -0.145852 48 F -0.142490 49 Cl -0.998310 Electronic spatial extent (au): = 32108.2860 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6636 Y= 6.5484 Z= -9.5193 Tot= 18.6687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -416.0721 YY= -380.1768 ZZ= -361.4844 XY= -18.4714 XZ= 29.5176 YZ= 16.5250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1610 YY= 5.7343 ZZ= 24.4267 XY= -18.4714 XZ= 29.5176 YZ= 16.5250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 212.6502 YYY= 46.6965 ZZZ= -111.0296 XYY= 67.6235 XXY= 59.8507 XXZ= -66.7104 XZZ= 118.6945 YZZ= 66.5191 YYZ= -91.4258 XYZ= -25.2222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22700.3492 YYYY= -18953.6650 ZZZZ= -3647.9417 XXXY= -316.7825 XXXZ= 298.1535 YYYX= -3.7970 YYYZ= 34.9315 ZZZX= 389.6241 ZZZY= 231.5839 XXYY= -6785.1795 XXZZ= -4112.3563 YYZZ= -3482.9503 XXYZ= 173.2250 YYXZ= 106.7044 ZZXY= -192.6477 N-N= 9.989063266415D+03 E-N=-3.462548364806D+04 KE= 6.147553208996D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.012432940 -0.004916453 -0.023387984 2 16 0.003464317 0.001933845 0.022675831 3 6 -0.007210490 0.009974295 -0.002176007 4 6 0.009465729 -0.032699762 -0.034958738 5 9 -0.011590808 -0.005306625 0.008803313 6 6 -0.005472168 0.005806644 -0.022790757 7 9 -0.020384273 -0.004456956 -0.012872164 8 6 0.008050878 0.003722926 -0.062144847 9 16 0.008878813 -0.003038711 0.021555675 10 16 0.000261135 0.004766830 -0.021290423 11 6 0.011759776 0.004306534 0.001184683 12 6 -0.001408076 0.010497053 0.005901879 13 9 0.000158476 -0.001904085 -0.001775599 14 6 -0.020071678 0.009538453 0.008876823 15 6 0.006522133 0.010088552 0.007233286 16 6 -0.010842222 -0.023455205 -0.011754814 17 6 0.008140494 -0.009592959 -0.009646462 18 9 -0.001599280 0.000769082 0.001254711 19 9 0.003387003 0.003554434 0.002159402 20 9 0.007084810 -0.003701171 -0.003401773 21 6 -0.015785795 0.020465202 -0.016913358 22 6 0.016549058 -0.022675232 0.006336200 23 9 0.007915969 0.001418681 -0.002675870 24 9 0.010245940 0.005332838 -0.000739719 25 16 -0.011412159 0.004726124 -0.021531355 26 16 -0.004949825 0.001281731 0.022874142 27 6 0.003407408 -0.012845876 -0.002932075 28 6 -0.001359327 0.020124059 0.006535209 29 9 0.005180181 0.000086047 0.001000855 30 6 0.002445005 -0.018931941 -0.007654115 31 9 0.008182344 0.001924628 0.003239240 32 6 0.008269861 0.003782646 0.003548403 33 16 -0.007750917 -0.003505237 0.018326379 34 16 -0.000601527 -0.002586028 -0.018149914 35 6 -0.011235566 -0.003892475 0.001096107 36 6 0.001619431 -0.011707204 0.004934096 37 9 -0.000545471 0.002048464 -0.001562550 38 6 0.019925321 -0.009463822 0.008230896 39 6 -0.006847520 -0.010661470 0.006184439 40 6 0.012004351 0.025029643 -0.009552582 41 6 -0.008190148 0.010526294 -0.009529238 42 9 0.001165404 -0.000855217 0.001515511 43 9 -0.004086422 -0.004905847 0.001417384 44 9 -0.007338957 0.003829211 -0.003226427 45 6 0.000988974 -0.026306603 -0.006766005 46 6 -0.021626299 0.024992904 0.001839982 47 9 0.002024674 -0.003211649 0.000256631 48 9 -0.003982372 0.001916555 -0.000904914 49 17 0.004760875 0.028176857 0.141356614 ------------------------------------------------------------------- Cartesian Forces: Max 0.141356614 RMS 0.017020452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138922906 RMS 0.012691492 Search for a local minimum. Step number 1 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00654 0.00751 0.00771 0.00877 0.00906 Eigenvalues --- 0.00975 0.01515 0.01572 0.01909 0.01968 Eigenvalues --- 0.02003 0.02013 0.02059 0.02095 0.02103 Eigenvalues --- 0.02160 0.02198 0.02271 0.02303 0.02311 Eigenvalues --- 0.02318 0.02327 0.02333 0.02345 0.02369 Eigenvalues --- 0.02385 0.02388 0.02395 0.02402 0.02408 Eigenvalues --- 0.02422 0.02429 0.02433 0.02434 0.02438 Eigenvalues --- 0.02449 0.02454 0.02455 0.02467 0.02507 Eigenvalues --- 0.02510 0.04452 0.08557 0.09535 0.11515 Eigenvalues --- 0.11850 0.12065 0.12341 0.16594 0.16657 Eigenvalues --- 0.17470 0.24948 0.24948 0.24978 0.24981 Eigenvalues --- 0.24983 0.24983 0.24986 0.24987 0.24991 Eigenvalues --- 0.24991 0.24993 0.24993 0.24994 0.24995 Eigenvalues --- 0.24995 0.24996 0.24996 0.24997 0.24997 Eigenvalues --- 0.24997 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27642 Eigenvalues --- 0.27679 0.28956 0.29019 0.29579 0.29594 Eigenvalues --- 0.29805 0.29866 0.30085 0.30104 0.30151 Eigenvalues --- 0.30220 0.43050 0.43071 0.43716 0.43894 Eigenvalues --- 0.44018 0.44362 0.44731 0.45125 0.46673 Eigenvalues --- 0.46720 0.47930 0.47997 0.48327 0.48434 Eigenvalues --- 0.49213 0.49314 0.50005 0.50104 0.50147 Eigenvalues --- 0.50162 0.50747 0.50848 0.52786 0.52791 Eigenvalues --- 0.54021 0.54021 0.54784 0.54784 0.55642 Eigenvalues --- 0.55642 0.56470 0.56470 0.56815 0.56815 Eigenvalues --- 0.56995 0.56995 0.57830 0.57830 0.59605 Eigenvalues --- 0.59605 RFO step: Lambda=-1.38846305D-01 EMin= 6.53931261D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03398503 RMS(Int)= 0.00318648 Iteration 2 RMS(Cart)= 0.00351533 RMS(Int)= 0.00016831 Iteration 3 RMS(Cart)= 0.00001733 RMS(Int)= 0.00016810 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86041 0.02559 0.00000 0.02828 0.02829 3.88869 R2 3.31227 0.01336 0.00000 0.01468 0.01469 3.32696 R3 3.31931 0.00782 0.00000 0.00885 0.00886 3.32817 R4 2.62719 0.00752 0.00000 0.00604 0.00603 2.63322 R5 2.62841 0.00967 0.00000 0.00732 0.00721 2.63562 R6 2.52700 0.01322 0.00000 0.00894 0.00894 2.53595 R7 2.58002 0.03006 0.00000 0.02261 0.02272 2.60274 R8 2.51254 0.01753 0.00000 0.01158 0.01158 2.52412 R9 2.63903 0.03000 0.00000 0.02470 0.02481 2.66384 R10 3.95331 0.13892 0.00000 0.25979 0.25979 4.21309 R11 3.36545 -0.00241 0.00000 -0.00263 -0.00262 3.36284 R12 2.61285 0.00794 0.00000 0.00613 0.00614 2.61899 R13 3.87058 0.02310 0.00000 0.02578 0.02579 3.89637 R14 3.33661 0.00963 0.00000 0.01090 0.01090 3.34751 R15 2.60952 0.01520 0.00000 0.01174 0.01174 2.62126 R16 2.59864 0.01822 0.00000 0.01410 0.01410 2.61274 R17 2.53848 -0.00232 0.00000 -0.00160 -0.00160 2.53688 R18 2.59090 0.01181 0.00000 0.00852 0.00852 2.59942 R19 2.63109 0.00785 0.00000 0.00589 0.00589 2.63697 R20 2.56013 -0.00844 0.00000 -0.00603 -0.00603 2.55410 R21 2.60150 0.01720 0.00000 0.01323 0.01324 2.61474 R22 3.31227 0.01273 0.00000 0.01402 0.01402 3.32629 R23 2.58961 0.01557 0.00000 0.01201 0.01201 2.60162 R24 2.55325 -0.00486 0.00000 -0.00344 -0.00344 2.54981 R25 2.53553 -0.00208 0.00000 -0.00143 -0.00143 2.53411 R26 2.56607 0.02716 0.00000 0.01928 0.01919 2.58526 R27 2.53401 0.01053 0.00000 0.00721 0.00721 2.54121 R28 2.54566 0.00792 0.00000 0.00553 0.00553 2.55119 R29 3.86041 0.02314 0.00000 0.02547 0.02547 3.88587 R30 3.31931 0.01131 0.00000 0.01237 0.01236 3.33168 R31 2.62719 0.00918 0.00000 0.00712 0.00712 2.63430 R32 2.62841 0.00635 0.00000 0.00513 0.00513 2.63354 R33 2.52700 0.00356 0.00000 0.00241 0.00241 2.52941 R34 2.58002 0.01831 0.00000 0.01324 0.01323 2.59325 R35 2.51254 0.00805 0.00000 0.00532 0.00532 2.51786 R36 2.63903 0.00261 0.00000 0.00197 0.00196 2.64100 R37 3.36545 0.00196 0.00000 0.00210 0.00209 3.36755 R38 2.61285 0.01339 0.00000 0.01049 0.01049 2.62334 R39 3.87058 0.02002 0.00000 0.02232 0.02233 3.89291 R40 3.33662 0.00983 0.00000 0.01110 0.01110 3.34772 R41 2.60952 0.01494 0.00000 0.01141 0.01140 2.62091 R42 2.59864 0.01805 0.00000 0.01407 0.01408 2.61272 R43 2.53848 -0.00222 0.00000 -0.00153 -0.00153 2.53696 R44 2.59090 0.01172 0.00000 0.00841 0.00839 2.59929 R45 2.63102 0.00785 0.00000 0.00597 0.00597 2.63699 R46 2.56013 -0.00857 0.00000 -0.00612 -0.00612 2.55401 R47 2.60150 0.01753 0.00000 0.01342 0.01342 2.61493 R48 2.58946 0.01606 0.00000 0.01240 0.01241 2.60188 R49 2.55325 -0.00601 0.00000 -0.00424 -0.00424 2.54900 R50 2.53553 -0.00193 0.00000 -0.00133 -0.00133 2.53421 R51 2.56607 0.02527 0.00000 0.01838 0.01838 2.58445 R52 2.53401 0.00134 0.00000 0.00092 0.00092 2.53492 R53 2.54566 -0.00258 0.00000 -0.00180 -0.00180 2.54386 A1 1.78992 -0.00164 0.00000 -0.00115 -0.00114 1.78878 A2 1.77161 0.00907 0.00000 0.01313 0.01318 1.78479 A3 2.12150 -0.00440 0.00000 -0.00392 -0.00381 2.11769 A4 2.13552 -0.00409 0.00000 -0.00576 -0.00575 2.12977 A5 2.02597 0.00841 0.00000 0.00953 0.00939 2.03537 A6 2.07104 0.00731 0.00000 0.00929 0.00925 2.08030 A7 2.12920 -0.00002 0.00000 -0.00033 -0.00028 2.12892 A8 2.08294 -0.00729 0.00000 -0.00894 -0.00898 2.07396 A9 2.09349 -0.00327 0.00000 -0.00654 -0.00777 2.08572 A10 2.11398 -0.01020 0.00000 -0.01169 -0.01267 2.10131 A11 1.69655 -0.00848 0.00000 0.00269 0.00343 1.69998 A12 2.07402 0.01164 0.00000 0.01336 0.01204 2.08606 A13 1.66415 -0.01901 0.00000 -0.02990 -0.03051 1.63363 A14 1.40448 0.05775 0.00000 0.10637 0.10638 1.51086 A15 2.12164 -0.00413 0.00000 -0.00422 -0.00424 2.11740 A16 2.04097 0.00540 0.00000 0.00723 0.00735 2.04832 A17 2.12056 -0.00125 0.00000 -0.00300 -0.00309 2.11746 A18 1.77346 0.00851 0.00000 0.01265 0.01272 1.78619 A19 1.79823 0.00330 0.00000 0.00415 0.00417 1.80240 A20 2.13408 0.00003 0.00000 -0.00096 -0.00097 2.13311 A21 2.08693 0.00269 0.00000 0.00391 0.00392 2.09085 A22 2.06144 -0.00274 0.00000 -0.00301 -0.00301 2.05843 A23 2.10879 -0.00297 0.00000 -0.00362 -0.00361 2.10518 A24 2.10040 0.00351 0.00000 0.00420 0.00420 2.10460 A25 2.07399 -0.00054 0.00000 -0.00058 -0.00058 2.07341 A26 2.13473 -0.00217 0.00000 -0.00345 -0.00346 2.13127 A27 2.07272 -0.00156 0.00000 -0.00158 -0.00157 2.07115 A28 2.07569 0.00373 0.00000 0.00503 0.00503 2.08073 A29 2.02366 0.00478 0.00000 0.00555 0.00555 2.02921 A30 2.12539 0.00013 0.00000 0.00005 0.00006 2.12545 A31 2.13406 -0.00489 0.00000 -0.00556 -0.00558 2.12848 A32 2.13618 -0.00376 0.00000 -0.00432 -0.00431 2.13187 A33 2.07701 0.00447 0.00000 0.00540 0.00540 2.08241 A34 2.06977 -0.00069 0.00000 -0.00103 -0.00104 2.06873 A35 2.10906 0.00042 0.00000 0.00115 0.00115 2.11021 A36 2.10209 0.00039 0.00000 0.00019 0.00018 2.10228 A37 2.07164 -0.00079 0.00000 -0.00128 -0.00128 2.07036 A38 2.12036 -0.00082 0.00000 -0.00108 -0.00115 2.11921 A39 2.07445 0.00611 0.00000 0.00767 0.00770 2.08215 A40 2.08805 -0.00524 0.00000 -0.00645 -0.00642 2.08162 A41 2.13486 -0.00324 0.00000 -0.00474 -0.00496 2.12990 A42 2.07233 0.00528 0.00000 0.00689 0.00694 2.07927 A43 2.07589 -0.00213 0.00000 -0.00236 -0.00231 2.07358 A44 1.78992 0.00075 0.00000 0.00093 0.00090 1.79083 A45 1.77161 0.00329 0.00000 0.00278 0.00271 1.77433 A46 2.12150 -0.00251 0.00000 -0.00302 -0.00304 2.11846 A47 2.13551 -0.00243 0.00000 -0.00321 -0.00320 2.13232 A48 2.02597 0.00496 0.00000 0.00627 0.00628 2.03225 A49 2.07104 0.00579 0.00000 0.00757 0.00757 2.07861 A50 2.12920 -0.00173 0.00000 -0.00284 -0.00284 2.12635 A51 2.08294 -0.00405 0.00000 -0.00472 -0.00472 2.07822 A52 2.09349 -0.00485 0.00000 -0.00569 -0.00569 2.08780 A53 2.11398 0.00024 0.00000 -0.00030 -0.00031 2.11367 A54 2.07402 0.00471 0.00000 0.00627 0.00627 2.08028 A55 2.12164 -0.00215 0.00000 -0.00263 -0.00264 2.11900 A56 2.04097 0.00310 0.00000 0.00402 0.00402 2.04499 A57 2.12056 -0.00095 0.00000 -0.00137 -0.00136 2.11919 A58 1.77346 0.00533 0.00000 0.00562 0.00560 1.77906 A59 1.79823 0.00325 0.00000 0.00407 0.00408 1.80231 A60 2.13408 -0.00088 0.00000 -0.00175 -0.00176 2.13232 A61 2.08692 0.00326 0.00000 0.00429 0.00430 2.09122 A62 2.06144 -0.00240 0.00000 -0.00260 -0.00260 2.05884 A63 2.10879 -0.00334 0.00000 -0.00397 -0.00397 2.10482 A64 2.10040 0.00333 0.00000 0.00376 0.00376 2.10415 A65 2.07399 0.00001 0.00000 0.00021 0.00022 2.07421 A66 2.13467 -0.00180 0.00000 -0.00286 -0.00286 2.13181 A67 2.07272 -0.00211 0.00000 -0.00233 -0.00233 2.07039 A68 2.07575 0.00392 0.00000 0.00520 0.00520 2.08095 A69 2.12531 -0.00014 0.00000 -0.00087 -0.00091 2.12440 A70 2.13407 -0.00431 0.00000 -0.00430 -0.00426 2.12981 A71 2.02372 0.00445 0.00000 0.00520 0.00519 2.02892 A72 2.13616 -0.00368 0.00000 -0.00434 -0.00434 2.13181 A73 2.07701 0.00512 0.00000 0.00628 0.00628 2.08329 A74 2.06980 -0.00143 0.00000 -0.00190 -0.00190 2.06790 A75 2.10907 0.00016 0.00000 0.00100 0.00100 2.11007 A76 2.10209 0.00010 0.00000 -0.00025 -0.00025 2.10184 A77 2.07162 -0.00023 0.00000 -0.00067 -0.00067 2.07095 A78 2.12036 -0.00237 0.00000 -0.00239 -0.00239 2.11797 A79 2.07445 0.00660 0.00000 0.00796 0.00796 2.08241 A80 2.08805 -0.00421 0.00000 -0.00552 -0.00553 2.08252 A81 2.13486 -0.00415 0.00000 -0.00464 -0.00464 2.13022 A82 2.07233 0.00557 0.00000 0.00669 0.00669 2.07902 A83 2.07589 -0.00141 0.00000 -0.00203 -0.00203 2.07385 D1 -1.44688 0.00233 0.00000 0.00146 0.00135 -1.44553 D2 -1.41926 0.00081 0.00000 0.00305 0.00304 -1.41622 D3 1.70814 0.00139 0.00000 0.00523 0.00522 1.71335 D4 1.65042 -0.00289 0.00000 -0.00573 -0.00573 1.64469 D5 -1.46890 0.00149 0.00000 0.00196 0.00193 -1.46697 D6 0.01579 -0.00627 0.00000 -0.01338 -0.01337 0.00243 D7 -3.12327 -0.00828 0.00000 -0.02101 -0.02107 3.13884 D8 3.13644 -0.01053 0.00000 -0.02078 -0.02081 3.11564 D9 -0.00262 -0.01254 0.00000 -0.02841 -0.02851 -0.03113 D10 3.12443 -0.00802 0.00000 -0.01677 -0.01683 3.10760 D11 -0.00124 -0.00115 0.00000 -0.00075 -0.00072 -0.00196 D12 0.00397 -0.00372 0.00000 -0.00933 -0.00937 -0.00540 D13 -3.12170 0.00315 0.00000 0.00669 0.00675 -3.11495 D14 3.10349 -0.00941 0.00000 -0.03395 -0.03360 3.06989 D15 0.02531 0.02421 0.00000 0.05629 0.05596 0.08126 D16 -1.42662 -0.03773 0.00000 -0.06906 -0.06909 -1.49571 D17 -0.03555 -0.01146 0.00000 -0.04166 -0.04131 -0.07686 D18 -3.11374 0.02217 0.00000 0.04858 0.04825 -3.06549 D19 1.71752 -0.03978 0.00000 -0.07676 -0.07680 1.64072 D20 3.08778 -0.01674 0.00000 -0.04090 -0.04069 3.04709 D21 -0.04723 -0.01904 0.00000 -0.04453 -0.04436 -0.09159 D22 0.00891 0.01703 0.00000 0.04904 0.04959 0.05850 D23 -3.12611 0.01474 0.00000 0.04541 0.04593 -3.08018 D24 -1.57738 0.00915 0.00000 0.02734 0.02676 -1.55062 D25 1.57080 0.00686 0.00000 0.02371 0.02309 1.59389 D26 -1.41719 -0.00405 0.00000 -0.01080 -0.01081 -1.42800 D27 1.71752 -0.00162 0.00000 -0.00696 -0.00696 1.71056 D28 0.04873 0.00329 0.00000 0.00765 0.00775 0.05648 D29 -3.12056 0.00561 0.00000 0.01364 0.01374 -3.10682 D30 -3.08628 0.00100 0.00000 0.00403 0.00409 -3.08219 D31 0.02761 0.00332 0.00000 0.01002 0.01008 0.03768 D32 1.56909 -0.00325 0.00000 -0.00507 -0.00502 1.56406 D33 1.17511 -0.00122 0.00000 -0.00501 -0.00502 1.17009 D34 -2.00858 -0.00176 0.00000 -0.00679 -0.00680 -2.01538 D35 -0.06643 0.00043 0.00000 0.00096 0.00096 -0.06547 D36 3.07274 0.00043 0.00000 0.00095 0.00095 3.07369 D37 3.11668 0.00084 0.00000 0.00255 0.00255 3.11923 D38 -0.02734 0.00084 0.00000 0.00254 0.00254 -0.02480 D39 -3.06554 -0.00040 0.00000 -0.00066 -0.00066 -3.06620 D40 0.04541 0.00035 0.00000 0.00136 0.00137 0.04678 D41 0.03570 -0.00085 0.00000 -0.00233 -0.00232 0.03338 D42 -3.13653 -0.00010 0.00000 -0.00030 -0.00030 -3.13683 D43 -0.00848 -0.00003 0.00000 -0.00035 -0.00035 -0.00883 D44 -3.13983 -0.00021 0.00000 -0.00064 -0.00064 -3.14047 D45 3.13073 -0.00003 0.00000 -0.00036 -0.00036 3.13037 D46 -0.00061 -0.00021 0.00000 -0.00066 -0.00066 -0.00127 D47 0.03489 -0.00065 0.00000 -0.00189 -0.00189 0.03300 D48 -3.11995 0.00024 0.00000 0.00101 0.00102 -3.11894 D49 -3.11697 -0.00050 0.00000 -0.00163 -0.00164 -3.11860 D50 0.01138 0.00039 0.00000 0.00127 0.00127 0.01265 D51 -0.02651 0.00070 0.00000 0.00216 0.00216 -0.02435 D52 3.13800 -0.00017 0.00000 -0.00044 -0.00044 3.13756 D53 3.12840 -0.00023 0.00000 -0.00081 -0.00080 3.12760 D54 0.00972 -0.00110 0.00000 -0.00340 -0.00340 0.00632 D55 -1.41935 -0.00056 0.00000 -0.00254 -0.00255 -1.42190 D56 1.70815 0.00046 0.00000 0.00063 0.00061 1.70876 D57 -0.00837 -0.00006 0.00000 -0.00020 -0.00019 -0.00857 D58 -3.11985 -0.00081 0.00000 -0.00221 -0.00220 -3.12206 D59 3.11040 0.00088 0.00000 0.00247 0.00247 3.11286 D60 -0.00108 0.00012 0.00000 0.00045 0.00046 -0.00063 D61 -0.02836 0.00820 0.00000 0.01943 0.01946 -0.00890 D62 3.09728 0.00138 0.00000 0.00345 0.00347 3.10076 D63 3.14115 0.00568 0.00000 0.01317 0.01325 -3.12878 D64 -0.01640 -0.00113 0.00000 -0.00280 -0.00273 -0.01913 D65 -1.44688 0.00120 0.00000 0.00348 0.00352 -1.44335 D66 1.65042 0.00134 0.00000 0.00395 0.00393 1.65435 D67 -1.46890 0.00032 0.00000 0.00151 0.00152 -1.46738 D68 0.01580 -0.00050 0.00000 -0.00119 -0.00119 0.01461 D69 -3.12327 -0.00093 0.00000 -0.00217 -0.00216 -3.12543 D70 3.13644 0.00037 0.00000 0.00099 0.00099 3.13743 D71 -0.00262 -0.00005 0.00000 0.00001 0.00001 -0.00261 D72 3.12443 0.00102 0.00000 0.00232 0.00231 3.12674 D73 -0.00124 0.00051 0.00000 0.00107 0.00106 -0.00018 D74 0.00397 0.00014 0.00000 0.00012 0.00011 0.00408 D75 -3.12170 -0.00038 0.00000 -0.00114 -0.00114 -3.12284 D76 3.10349 0.00147 0.00000 0.00385 0.00383 3.10733 D77 0.02531 -0.00053 0.00000 -0.00152 -0.00152 0.02379 D78 -0.03555 0.00102 0.00000 0.00285 0.00284 -0.03271 D79 -3.11374 -0.00097 0.00000 -0.00252 -0.00251 -3.11625 D80 3.08778 0.00204 0.00000 0.00560 0.00560 3.09338 D81 -0.04723 0.00095 0.00000 0.00270 0.00270 -0.04453 D82 0.00891 0.00041 0.00000 0.00071 0.00069 0.00960 D83 -3.12611 -0.00069 0.00000 -0.00220 -0.00221 -3.12831 D84 -1.41719 -0.00102 0.00000 -0.00297 -0.00296 -1.42015 D85 1.71752 0.00014 0.00000 0.00009 0.00008 1.71761 D86 0.04873 -0.00094 0.00000 -0.00264 -0.00264 0.04610 D87 -3.12056 -0.00020 0.00000 -0.00060 -0.00060 -3.12116 D88 -3.08628 -0.00203 0.00000 -0.00554 -0.00553 -3.09182 D89 0.02761 -0.00129 0.00000 -0.00350 -0.00349 0.02411 D90 1.56909 -0.00146 0.00000 -0.00387 -0.00389 1.56520 D91 1.17511 -0.00071 0.00000 -0.00197 -0.00198 1.17313 D92 -2.00858 -0.00129 0.00000 -0.00372 -0.00373 -2.01231 D93 -0.06643 0.00035 0.00000 0.00086 0.00086 -0.06556 D94 3.07274 0.00061 0.00000 0.00145 0.00145 3.07419 D95 3.11668 0.00079 0.00000 0.00243 0.00243 3.11910 D96 -0.02734 0.00106 0.00000 0.00302 0.00302 -0.02433 D97 -3.06546 -0.00056 0.00000 -0.00143 -0.00142 -3.06688 D98 0.04541 0.00049 0.00000 0.00161 0.00162 0.04703 D99 0.03578 -0.00109 0.00000 -0.00309 -0.00309 0.03269 D100 -3.13653 -0.00004 0.00000 -0.00005 -0.00005 -3.13658 D101 -0.00858 -0.00004 0.00000 -0.00007 -0.00008 -0.00866 D102 -3.13983 -0.00049 0.00000 -0.00125 -0.00125 -3.14108 D103 3.13063 0.00022 0.00000 0.00050 0.00050 3.13113 D104 -0.00062 -0.00023 0.00000 -0.00068 -0.00068 -0.00129 D105 -3.11994 -0.00037 0.00000 -0.00063 -0.00062 -3.12056 D106 0.03500 -0.00085 0.00000 -0.00261 -0.00261 0.03239 D107 0.01129 0.00005 0.00000 0.00051 0.00051 0.01180 D108 -3.11695 -0.00044 0.00000 -0.00147 -0.00148 -3.11843 D109 3.12847 0.00038 0.00000 0.00057 0.00057 3.12904 D110 0.00974 -0.00035 0.00000 -0.00139 -0.00140 0.00834 D111 -0.02654 0.00090 0.00000 0.00259 0.00259 -0.02395 D112 3.13791 0.00017 0.00000 0.00063 0.00063 3.13854 D113 -0.00844 -0.00002 0.00000 0.00012 0.00013 -0.00831 D114 -3.11984 -0.00106 0.00000 -0.00287 -0.00286 -3.12270 D115 3.11038 0.00078 0.00000 0.00218 0.00218 3.11256 D116 -0.00102 -0.00025 0.00000 -0.00081 -0.00081 -0.00183 D117 -0.02835 0.00050 0.00000 0.00139 0.00139 -0.02696 D118 3.09728 0.00108 0.00000 0.00273 0.00272 3.10000 D119 3.14115 -0.00041 0.00000 -0.00087 -0.00086 3.14029 D120 -0.01640 0.00016 0.00000 0.00047 0.00047 -0.01593 Item Value Threshold Converged? Maximum Force 0.138923 0.000450 NO RMS Force 0.012691 0.000300 NO Maximum Displacement 0.434371 0.001800 NO RMS Displacement 0.036882 0.001200 NO Predicted change in Energy=-5.949077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.525059 -2.156527 -1.035260 2 16 0 4.598800 -1.544694 0.928104 3 6 0 3.984658 0.103017 0.829707 4 6 0 2.637440 0.388142 1.042736 5 9 0 1.793808 -0.614812 1.331246 6 6 0 2.143547 1.671919 0.972217 7 9 0 0.830634 1.879733 1.103305 8 6 0 2.979949 2.737488 0.582226 9 16 0 2.336359 4.379526 0.345042 10 16 0 1.554181 4.275384 -1.559860 11 6 0 -0.113147 3.743295 -1.286261 12 6 0 -1.049166 4.542956 -0.647135 13 9 0 -0.697897 5.735802 -0.141245 14 6 0 -2.355061 4.129047 -0.522794 15 6 0 -2.798344 2.908755 -1.034269 16 6 0 -1.840951 2.115027 -1.640826 17 6 0 -0.528880 2.513743 -1.762657 18 9 0 0.335411 1.697905 -2.383679 19 9 0 -2.201437 0.919731 -2.152622 20 9 0 -3.235064 4.939565 0.106013 21 6 0 4.322670 2.454841 0.387405 22 6 0 4.807247 1.180631 0.502118 23 9 0 6.115452 0.957389 0.254431 24 9 0 5.163114 3.450334 0.054232 25 16 0 -4.478866 2.402760 -0.899677 26 16 0 -4.570113 1.653307 1.013026 27 6 0 -3.953058 0.017631 0.784680 28 6 0 -2.608502 -0.286455 0.991988 29 9 0 -1.775528 0.683296 1.388645 30 6 0 -2.114602 -1.552151 0.798972 31 9 0 -0.814222 -1.785159 0.972151 32 6 0 -2.939949 -2.589503 0.356406 33 16 0 -2.292515 -4.218059 0.033515 34 16 0 -1.499672 -3.994573 -1.854661 35 6 0 0.164800 -3.477277 -1.537995 36 6 0 1.098791 -4.315159 -0.947079 37 9 0 0.746723 -5.538959 -0.522031 38 6 0 2.402769 -3.907238 -0.788323 39 6 0 2.846281 -2.655146 -1.215878 40 6 0 1.890469 -1.825589 -1.775389 41 6 0 0.580068 -2.218458 -1.931041 42 9 0 -0.283383 -1.366016 -2.502178 43 9 0 2.249882 -0.599141 -2.206795 44 9 0 3.280450 -4.755483 -0.208004 45 6 0 -4.284597 -2.296150 0.174746 46 6 0 -4.769442 -1.031957 0.367519 47 9 0 -6.072878 -0.793564 0.130130 48 9 0 -5.120036 -3.266033 -0.226235 49 17 0 2.590047 2.267284 3.073819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.057809 0.000000 3 C 2.979207 1.761194 0.000000 4 C 3.788999 2.756071 1.393440 0.000000 5 F 3.928991 2.982480 2.359374 1.341965 0.000000 6 C 4.935440 4.046827 2.423108 1.377311 2.341016 7 F 5.874831 5.094750 3.630351 2.343728 2.683732 8 C 5.380987 4.591013 2.830394 2.418432 3.633990 9 S 7.029625 6.368279 4.608722 4.063074 5.119606 10 S 7.104281 7.023744 5.387569 4.801833 5.685941 11 C 7.508919 7.420828 5.875453 4.924125 5.429633 12 C 8.723858 8.452241 6.872663 5.805962 6.212814 13 F 9.506177 9.066650 7.389001 6.412780 6.979049 14 C 9.333119 9.091349 7.630872 6.431976 6.569229 15 C 8.904455 8.854482 7.573354 6.341544 6.252923 16 C 7.690187 7.839857 6.639988 5.499056 5.431087 17 C 6.919742 7.071365 5.736198 4.734341 4.975436 18 F 5.850473 6.297527 5.117277 4.330720 4.612619 19 F 7.480483 7.861774 6.915857 5.823025 5.518527 20 F 10.577171 10.202494 8.720110 7.488605 7.592223 21 C 4.830078 4.045353 2.416807 2.746034 4.087633 22 C 3.685076 2.766281 1.394711 2.372419 3.604426 23 F 3.726812 3.002414 2.366680 3.611376 4.723130 24 F 5.747261 5.102196 3.632444 4.090623 5.432164 25 S 10.093372 10.066141 8.939286 7.646794 7.309528 26 S 10.071369 9.710993 8.696040 7.317809 6.763513 27 C 8.939666 8.694580 7.938303 6.605947 5.807339 28 C 7.648177 7.316588 6.606648 5.289382 4.427556 29 F 7.323750 6.768168 5.816260 4.436333 3.798492 30 C 6.914824 6.714649 6.319929 5.138682 4.054330 31 F 5.716252 5.418539 5.158948 4.079483 2.881055 32 C 7.605955 7.632248 7.444721 6.359613 5.220936 33 S 7.202188 7.445629 7.662149 6.822028 5.600493 34 S 6.351946 7.137020 7.353500 6.687211 5.693839 35 C 4.583556 5.429262 5.745941 5.264559 4.368057 36 C 4.050528 4.841679 5.568256 5.333652 4.400725 37 F 5.097066 5.735464 6.644044 6.415125 5.364536 38 C 2.762261 3.653805 4.604621 4.675268 3.962761 39 C 1.760552 2.983469 3.617704 3.795596 3.429067 40 C 2.756515 3.837035 3.858973 3.660655 3.335641 41 C 4.045889 4.977839 4.960061 4.457632 3.832409 42 F 5.088995 5.969462 5.610320 4.916776 4.424270 43 F 2.995727 4.029774 3.566906 3.418242 3.567350 44 F 2.997995 3.652117 5.017746 5.332418 4.660960 45 C 8.893462 8.946898 8.635135 7.474853 6.411817 46 C 9.466795 9.398996 8.839461 7.571955 6.646731 47 F 10.748585 10.727799 10.121626 8.837359 7.959860 48 F 9.742350 9.937368 9.765294 8.668431 7.566767 49 Cl 6.340262 4.813560 3.415412 2.767440 3.460786 6 7 8 9 10 6 C 0.000000 7 F 1.335707 0.000000 8 C 1.409645 2.372093 0.000000 9 S 2.785976 3.015151 1.779537 0.000000 10 S 3.679239 3.654464 2.997744 2.061868 0.000000 11 C 3.805784 3.173895 3.751018 3.010983 1.771428 12 C 4.588962 3.700059 4.583100 3.531700 2.771656 13 F 5.082199 4.330656 4.799984 3.358969 3.035975 14 C 5.339477 4.225193 5.623152 4.777583 4.047109 15 C 5.475220 4.335618 6.002587 5.516415 4.592210 16 C 4.785454 3.837054 5.345138 5.149907 4.024999 17 C 3.915363 3.234808 4.226158 4.016607 2.735625 18 F 3.812095 3.526665 4.107421 4.317499 2.967739 19 F 5.404562 4.551496 6.134362 6.228973 5.071138 20 F 6.352738 5.185273 6.610773 5.604600 5.114014 21 C 2.388210 3.610759 1.385909 2.766159 3.843273 22 C 2.749119 4.082111 2.401924 4.045107 4.940819 23 F 4.098999 5.431446 3.620439 5.099095 5.925026 24 F 3.622601 4.726280 2.356509 2.989734 4.038613 25 S 6.920583 5.698796 7.611964 7.204458 6.351395 26 S 6.713810 5.406245 7.639665 7.455054 7.141569 27 C 6.319845 5.143214 7.450182 7.666562 7.345407 28 C 5.139805 4.066008 6.367333 6.829463 6.682083 29 F 4.063242 2.881832 5.242574 5.626618 5.716969 30 C 5.343826 4.532644 6.663516 7.429798 7.279026 31 F 4.549701 4.019227 5.916258 6.951457 6.982162 32 C 6.661897 5.894848 7.966996 8.741105 8.425910 33 S 7.433145 6.934088 8.745262 9.769441 9.459095 34 S 7.305711 6.977633 8.445477 9.469919 8.820721 35 C 6.060596 6.009772 7.144488 8.366053 7.876205 36 C 6.373407 6.530902 7.457705 8.876863 8.624402 37 F 7.495376 7.595114 8.643279 10.082416 9.902040 38 C 5.856081 6.287997 6.809107 8.364173 8.262607 39 C 4.899498 5.477826 5.686084 7.223787 7.058335 40 C 4.454879 4.810358 5.250427 6.572556 6.114034 41 C 5.099844 5.105410 6.052879 7.197117 6.576979 42 F 5.214447 4.977492 6.082897 6.926829 6.007495 43 F 3.908342 4.372167 4.409618 5.595218 4.966237 44 F 6.633021 7.193555 7.540516 9.200302 9.293227 45 C 7.596221 6.668269 8.847440 9.403760 8.960203 46 C 7.447552 6.354540 8.620203 8.931801 8.477669 47 F 8.619592 7.466730 9.727610 9.875339 9.312483 48 F 8.864496 7.978537 10.114625 10.694800 10.158577 49 Cl 2.229474 2.669954 2.565376 3.460079 5.155236 11 12 13 14 15 11 C 0.000000 12 C 1.387108 0.000000 13 F 2.371303 1.342460 0.000000 14 C 2.399555 1.375552 2.339538 0.000000 15 C 2.823161 2.424893 3.633396 1.395427 0.000000 16 C 2.400475 2.740289 4.082319 2.360207 1.383660 17 C 1.382601 2.373350 3.610985 2.735215 2.415999 18 F 2.364139 3.609287 4.732954 4.075780 3.620426 19 F 3.617189 4.089251 5.431465 3.602727 2.358650 20 F 3.621582 2.345780 2.670646 1.351572 2.369632 21 C 4.913018 5.855520 6.020820 6.944315 7.275715 22 C 5.828879 6.850079 7.174267 7.812954 7.949334 23 F 6.995030 8.062311 8.331357 9.078165 9.215440 24 F 5.451759 6.346507 6.293888 7.570770 8.053754 25 S 4.583229 4.050563 5.097070 2.762726 1.760199 26 S 5.433168 4.848017 5.743968 3.659848 2.984415 27 C 5.737098 5.564283 6.644614 4.600742 3.605626 28 C 5.258907 5.333053 6.418895 4.674981 3.788287 29 F 4.391153 4.423683 5.387919 3.982795 3.445189 30 C 6.032891 6.354267 7.483671 5.837885 4.871135 31 F 6.012964 6.536231 7.603817 6.291810 5.476795 32 C 7.126956 7.446753 8.636270 6.801029 5.673171 33 S 8.359104 8.874941 10.082297 8.365857 7.224092 34 S 7.881633 8.634262 9.912560 8.276398 7.072166 35 C 7.230303 8.160360 9.358205 8.076911 7.058000 36 C 8.156134 9.119752 10.242035 9.133112 8.208545 37 F 9.353270 10.241380 11.373310 10.153393 9.175716 38 C 8.068980 9.129160 10.149930 9.342876 8.577286 39 C 7.050051 8.204306 9.171916 8.576689 7.927910 40 C 5.938535 7.104419 8.157494 7.419650 6.704345 41 C 6.036455 7.072449 8.252686 7.133649 6.205335 42 F 5.254760 6.240477 7.495442 6.197219 5.172374 43 F 5.028721 6.305347 7.286110 6.811542 6.258173 44 F 9.214574 10.266420 11.220462 10.525823 9.817077 45 C 7.484012 7.610314 8.802075 6.744837 5.546324 46 C 6.871616 6.778616 7.914474 5.766963 4.623792 47 F 7.622838 7.370229 8.461483 6.203271 5.077949 48 F 8.678898 8.816430 10.029734 7.900648 6.646140 49 Cl 5.338179 5.680497 5.760019 6.391860 6.806072 16 17 18 19 20 16 C 0.000000 17 C 1.376717 0.000000 18 F 2.337173 1.340991 0.000000 19 F 1.349303 2.343159 2.663558 0.000000 20 F 3.601807 4.086561 5.427267 4.725345 0.000000 21 C 6.497647 5.306955 4.914274 7.167445 7.960677 22 C 7.047258 5.948163 5.347216 7.499158 8.886240 23 F 8.260537 7.116040 6.396629 8.658289 10.164246 24 F 7.328929 6.047899 5.685168 8.093873 8.529354 25 S 2.755120 4.044681 5.086880 2.992645 2.998973 26 S 3.834636 4.977583 5.966888 4.021204 3.661219 27 C 3.839680 4.944138 5.590419 3.536906 5.020114 28 C 3.645265 4.444547 4.898922 3.392514 5.337491 29 F 3.351392 3.851671 4.440261 3.574615 4.678805 30 C 4.413128 5.060430 5.166691 3.850928 6.624048 31 F 4.805546 5.103053 4.971417 4.359472 7.199485 32 C 5.227747 6.028831 6.051274 4.376682 7.539009 33 S 6.566225 7.187058 6.909953 5.584297 9.206288 34 S 6.122860 6.580963 6.004307 4.973091 9.309923 35 C 5.942010 6.035228 5.246599 5.030957 9.225241 36 C 7.104271 7.067417 6.229246 6.304674 10.273326 37 F 8.156670 8.246958 7.483790 7.284583 11.227134 38 C 7.416442 7.125510 6.183588 6.808793 10.528577 39 C 6.701140 6.197425 5.159194 6.255932 9.818849 40 C 5.428634 4.968220 3.899132 4.941941 8.693565 41 C 4.972389 4.863316 3.950017 4.199297 8.363141 42 F 3.909682 3.957233 3.128029 3.004291 7.434746 43 F 4.941856 4.196286 2.995481 4.703631 8.130866 44 F 8.688247 8.352819 7.419773 8.126542 11.685225 45 C 5.359682 6.402657 6.621366 4.483089 7.311759 46 C 4.744789 5.923851 6.409428 4.093268 6.171044 47 F 5.431887 6.727321 7.320712 4.809822 6.397073 48 F 6.458271 7.539570 7.684865 5.454338 8.425873 49 Cl 6.471847 5.760203 5.932273 7.217333 7.062639 21 22 23 24 25 21 C 0.000000 22 C 1.368059 0.000000 23 F 2.339682 1.350031 0.000000 24 F 1.344752 2.340683 2.676154 0.000000 25 S 8.895298 9.470508 10.754563 9.745518 0.000000 26 S 8.950723 9.403155 10.735039 9.944058 2.056316 27 C 8.636289 8.841683 10.126164 9.768398 2.966879 28 C 7.478059 7.575332 8.842992 8.674157 3.782662 29 F 6.428753 6.660796 7.976787 7.588274 3.937132 30 C 7.593671 7.447699 8.621375 8.862542 4.910853 31 F 6.686342 6.373206 7.487127 7.998844 5.871288 32 C 8.842624 8.617087 9.725797 10.110914 5.372960 33 S 9.402845 8.931521 9.875625 10.695377 7.034644 34 S 8.973376 8.492019 9.325252 10.171688 7.121338 35 C 7.495670 6.885527 7.634744 8.689657 7.519702 36 C 7.616242 6.786496 7.376332 8.821804 8.731721 37 F 8.804278 7.917679 8.463374 10.032148 9.514215 38 C 6.748660 5.773488 6.207733 7.903371 9.337311 39 C 5.555376 4.637897 5.089175 6.652653 8.907310 40 C 5.377300 4.767808 5.451203 6.472487 7.695079 41 C 6.420435 5.945007 6.745574 7.555185 6.929082 42 F 6.645627 6.436282 7.344535 7.706932 5.862914 43 F 4.511444 4.128670 4.839737 5.476990 7.483048 44 F 7.309549 6.170319 6.394372 8.423101 10.579501 45 C 9.833727 9.739446 10.897380 11.058745 4.824094 46 C 9.737796 9.829886 11.065768 10.901594 3.672533 47 F 10.894299 11.064039 12.314084 12.010993 3.717239 48 F 11.057560 10.902031 12.012682 12.285415 5.744548 49 Cl 3.202184 3.565171 4.700346 4.139829 8.110274 26 27 28 29 30 26 S 0.000000 27 C 1.763047 0.000000 28 C 2.758810 1.394014 0.000000 29 F 2.981898 2.355742 1.338507 0.000000 30 C 4.043552 2.417507 1.372290 2.336645 0.000000 31 F 5.092292 3.624568 2.337937 2.681575 1.332394 32 C 4.592387 2.829657 2.412023 3.623894 1.397556 33 S 6.373369 4.611152 4.059068 5.111452 2.779324 34 S 7.039160 5.392866 4.804483 5.698912 3.658597 35 C 7.433034 5.879282 4.926801 5.444306 3.789881 36 C 8.461742 6.877009 5.808138 6.221083 4.583537 37 F 9.074901 7.393993 6.413937 6.980608 5.082014 38 C 9.098659 7.633838 6.433694 6.578021 5.335971 39 C 8.861922 7.574759 6.343503 6.268162 5.466862 40 C 7.849655 6.640650 5.501641 5.453911 4.768931 41 C 7.083958 5.737985 4.737480 4.998932 3.893352 42 F 6.312608 5.117072 4.333685 4.643779 3.779630 43 F 7.871028 6.914173 5.825279 5.547590 5.384383 44 F 10.207587 8.723055 7.489456 7.595559 6.354677 45 C 4.047523 2.415682 2.741542 4.079961 2.377408 46 C 2.768945 1.393608 2.369683 3.598377 2.739513 47 F 3.004161 2.362225 3.605809 4.715103 4.085432 48 F 5.102752 3.628530 4.082861 5.421326 3.608472 49 Cl 7.476076 7.287888 6.154715 4.940351 6.472769 31 32 33 34 35 31 F 0.000000 32 C 2.354746 0.000000 33 S 2.997564 1.782028 0.000000 34 S 3.652701 2.989555 2.060038 0.000000 35 C 3.181601 3.743844 3.009452 1.771536 0.000000 36 C 3.707286 4.581309 3.531565 2.771010 1.386928 37 F 4.331298 4.802342 3.360115 3.034357 2.370939 38 C 4.236923 5.620629 4.776789 4.046450 2.399038 39 C 4.352427 5.996402 5.514608 4.592321 2.823118 40 C 3.855640 5.334891 5.147174 4.025399 2.400493 41 C 3.249664 4.214334 4.013679 2.736008 1.382591 42 F 3.539552 4.089714 4.312829 2.967819 2.363882 43 F 4.571768 6.120938 6.224864 5.070711 3.616425 44 F 5.194413 6.610854 5.604025 5.112733 3.620768 45 C 3.597287 1.388213 2.771655 3.841737 4.911790 46 C 4.071445 2.402731 4.049441 4.940301 5.827291 47 F 5.417170 3.618265 5.101730 5.924531 6.992395 48 F 4.708413 2.355831 2.994779 4.036035 5.449296 49 Cl 5.694589 7.845608 8.668479 8.956929 7.755684 36 37 38 39 40 36 C 0.000000 37 F 1.342499 0.000000 38 C 1.375486 2.340067 0.000000 39 C 2.425204 3.633999 1.395436 0.000000 40 C 2.740586 4.082668 2.360088 1.383760 0.000000 41 C 2.373481 3.610930 2.734963 2.416169 1.376853 42 F 3.609180 4.732394 4.075601 3.620941 2.337747 43 F 4.089094 5.431365 3.602631 2.358976 1.348875 44 F 2.345155 2.670622 1.351522 2.369753 3.601808 45 C 5.857966 6.026233 6.945788 7.274073 6.492758 46 C 6.851551 7.178610 7.813055 7.946139 7.041046 47 F 8.061939 8.333729 9.076074 9.210245 8.252938 48 F 6.347763 6.298615 7.570976 8.050762 7.322700 49 Cl 7.856210 8.790075 7.285324 6.534331 6.384030 41 42 43 44 45 41 C 0.000000 42 F 1.341045 0.000000 43 F 2.342329 2.663227 0.000000 44 F 4.086247 5.427027 4.725719 0.000000 45 C 5.301448 4.903140 7.158980 7.963966 0.000000 46 C 5.942089 5.335868 7.489014 8.888005 1.367633 47 F 7.109180 6.385531 8.646812 10.163458 2.336173 48 F 6.041106 5.673023 8.083973 8.531528 1.341423 49 Cl 7.015021 7.249084 6.018055 7.782434 8.745872 46 47 48 49 46 C 0.000000 47 F 1.346153 0.000000 48 F 2.338066 2.673575 0.000000 49 Cl 8.507122 9.647816 10.047553 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.890767 3.117329 -0.844044 2 16 0 -4.172195 2.399254 1.063768 3 6 0 -3.842523 0.680213 0.868793 4 6 0 -2.576661 0.152585 1.115531 5 9 0 -1.591553 0.972962 1.512283 6 6 0 -2.304982 -1.189841 0.970380 7 9 0 -1.055365 -1.630146 1.139794 8 6 0 -3.288190 -2.066301 0.468165 9 16 0 -2.921160 -3.775707 0.136543 10 16 0 -2.031990 -3.683107 -1.721441 11 6 0 -0.315546 -3.467139 -1.340475 12 6 0 0.435508 -4.457281 -0.724354 13 9 0 -0.139822 -5.601999 -0.323335 14 6 0 1.784197 -4.284978 -0.515806 15 6 0 2.455030 -3.128863 -0.916550 16 6 0 1.680196 -2.142998 -1.501544 17 6 0 0.327876 -2.299466 -1.706718 18 9 0 -0.350816 -1.307048 -2.300639 19 9 0 2.265328 -0.997080 -1.907884 20 9 0 2.478838 -5.275406 0.086916 21 6 0 -4.551019 -1.543089 0.239571 22 6 0 -4.817519 -0.214596 0.428431 23 9 0 -6.053651 0.247751 0.144179 24 9 0 -5.529336 -2.353739 -0.200997 25 16 0 4.187454 -2.931644 -0.675482 26 16 0 4.302339 -2.337266 1.289704 27 6 0 3.985219 -0.607974 1.158102 28 6 0 2.702735 -0.089926 1.331699 29 9 0 1.697136 -0.924757 1.620543 30 6 0 2.442060 1.252133 1.212926 31 9 0 1.192794 1.694935 1.349066 32 6 0 3.454090 2.157745 0.883042 33 16 0 3.110919 3.891545 0.655454 34 16 0 2.393694 3.933935 -1.275232 35 6 0 0.651028 3.693040 -1.066850 36 6 0 -0.157275 4.639183 -0.454454 37 9 0 0.374348 5.752718 0.074432 38 6 0 -1.518190 4.453742 -0.380403 39 6 0 -2.144466 3.328411 -0.917665 40 6 0 -1.314957 2.384596 -1.497250 41 6 0 0.049556 2.553928 -1.569059 42 9 0 0.784916 1.604392 -2.165740 43 9 0 -1.853916 1.270150 -2.032971 44 9 0 -2.268756 5.401013 0.224528 45 6 0 4.737118 1.648534 0.735800 46 6 0 4.989150 0.309537 0.854070 47 9 0 6.243939 -0.134847 0.653678 48 9 0 5.745394 2.483353 0.442760 49 17 0 -2.957800 -1.836286 3.001757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0552679 0.0490647 0.0304255 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9927.6487559883 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9927.4681397932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.31D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 9.00D-07 NBFU= 1142 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.000496 -0.000841 -0.004915 Ang= -0.57 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74311587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 4972. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 4969 4878. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 4972. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 4969 4878. Error on total polarization charges = 0.02974 SCF Done: E(RB3LYP) = -6158.85298770 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0020 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008522930 -0.003074741 -0.018038504 2 16 0.002849548 0.000195380 0.018676130 3 6 -0.009097074 0.009988884 -0.003200218 4 6 0.006551787 -0.019279301 -0.022113520 5 9 -0.005551421 -0.001317178 0.005552730 6 6 0.003965015 0.011078618 -0.018577540 7 9 -0.008763084 -0.003334016 -0.010247663 8 6 -0.004265500 -0.005186919 -0.034087056 9 16 0.007197633 -0.002895316 0.018760446 10 16 -0.000902406 0.002756953 -0.016469604 11 6 0.007306757 0.002011979 0.001557168 12 6 -0.000440543 0.006255079 0.003463361 13 9 0.000007678 -0.001746757 -0.001552581 14 6 -0.014929915 0.006548311 0.006309926 15 6 0.007390910 0.007235202 0.005843038 16 6 -0.008337530 -0.016237759 -0.008641340 17 6 0.004809875 -0.005384290 -0.006771489 18 9 -0.001329652 0.000851310 0.001396243 19 9 0.002874279 0.003503765 0.002215563 20 9 0.005736045 -0.003341453 -0.002951977 21 6 -0.009279832 0.013312115 -0.006775700 22 6 0.012994667 -0.014140819 0.003707916 23 9 0.002704424 0.001407723 -0.000870753 24 9 0.005046641 0.000851826 -0.000779351 25 16 -0.008131878 0.004153849 -0.017539983 26 16 -0.003316956 0.000173054 0.018509542 27 6 0.003736111 -0.010931433 -0.003003779 28 6 -0.001424058 0.014311345 0.005072189 29 9 0.003011696 -0.000638879 0.000282382 30 6 0.000723252 -0.013075782 -0.006294261 31 9 0.005195841 0.001534966 0.002361002 32 6 0.005189430 0.003854725 0.002310293 33 16 -0.006275527 -0.002539597 0.015264725 34 16 0.000739926 -0.001394480 -0.014579549 35 6 -0.007022982 -0.001779921 0.001630967 36 6 0.000605191 -0.007126430 0.002928255 37 9 -0.000182980 0.001945178 -0.001384473 38 6 0.014952265 -0.006530440 0.005941933 39 6 -0.007778505 -0.007718274 0.005044550 40 6 0.008976845 0.017161892 -0.007328162 41 6 -0.004996738 0.006023056 -0.006742577 42 9 0.001200701 -0.000928171 0.001448762 43 9 -0.003143371 -0.004336341 0.001752678 44 9 -0.005883697 0.003477318 -0.002794926 45 6 0.001199172 -0.017908969 -0.004829119 46 6 -0.015220037 0.017283399 0.001504357 47 9 0.002732822 -0.002612024 0.000467779 48 9 -0.001976487 0.002264200 -0.000462639 49 17 0.002028732 0.015279163 0.084034825 ------------------------------------------------------------------- Cartesian Forces: Max 0.084034825 RMS 0.010970455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083700911 RMS 0.007349208 Search for a local minimum. Step number 2 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.22D-02 DEPred=-5.95D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0481D+00 Trust test= 8.77D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06203316 RMS(Int)= 0.01720826 Iteration 2 RMS(Cart)= 0.01378710 RMS(Int)= 0.00460779 Iteration 3 RMS(Cart)= 0.00443606 RMS(Int)= 0.00095762 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00095762 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88869 0.01877 0.05657 0.00000 0.05658 3.94527 R2 3.32696 0.00906 0.02937 0.00000 0.02938 3.35634 R3 3.32817 0.00631 0.01772 0.00000 0.01778 3.34596 R4 2.63322 0.00054 0.01207 0.00000 0.01206 2.64528 R5 2.63562 0.00408 0.01442 0.00000 0.01389 2.64951 R6 2.53595 0.00567 0.01789 0.00000 0.01789 2.55383 R7 2.60274 0.01535 0.04544 0.00000 0.04596 2.64870 R8 2.52412 0.00709 0.02315 0.00000 0.02315 2.54727 R9 2.66384 0.00563 0.04963 0.00000 0.05024 2.71409 R10 4.21309 0.08370 0.51958 0.00000 0.51958 4.73267 R11 3.36284 -0.00343 -0.00524 0.00000 -0.00517 3.35767 R12 2.61899 0.00423 0.01227 0.00000 0.01229 2.63128 R13 3.89637 0.01736 0.05157 0.00000 0.05158 3.94795 R14 3.34751 0.00590 0.02180 0.00000 0.02179 3.36930 R15 2.62126 0.00868 0.02348 0.00000 0.02349 2.64474 R16 2.61274 0.01073 0.02820 0.00000 0.02819 2.64092 R17 2.53688 -0.00214 -0.00321 0.00000 -0.00321 2.53368 R18 2.59942 0.00703 0.01704 0.00000 0.01701 2.61642 R19 2.63697 0.00355 0.01177 0.00000 0.01173 2.64871 R20 2.55410 -0.00711 -0.01206 0.00000 -0.01206 2.54204 R21 2.61474 0.01037 0.02647 0.00000 0.02650 2.64124 R22 3.32629 0.00870 0.02804 0.00000 0.02803 3.35432 R23 2.60162 0.00947 0.02402 0.00000 0.02404 2.62566 R24 2.54981 -0.00471 -0.00687 0.00000 -0.00687 2.54294 R25 2.53411 -0.00202 -0.00286 0.00000 -0.00286 2.53125 R26 2.58526 0.01467 0.03837 0.00000 0.03786 2.62312 R27 2.54121 0.00398 0.01441 0.00000 0.01441 2.55563 R28 2.55119 0.00255 0.01106 0.00000 0.01106 2.56225 R29 3.88587 0.01817 0.05093 0.00000 0.05089 3.93677 R30 3.33168 0.00763 0.02472 0.00000 0.02466 3.35634 R31 2.63430 0.00441 0.01424 0.00000 0.01421 2.64852 R32 2.63354 0.00292 0.01025 0.00000 0.01026 2.64380 R33 2.52941 0.00150 0.00482 0.00000 0.00482 2.53423 R34 2.59325 0.01129 0.02646 0.00000 0.02639 2.61964 R35 2.51786 0.00511 0.01063 0.00000 0.01063 2.52849 R36 2.64100 0.00044 0.00393 0.00000 0.00388 2.64488 R37 3.36755 0.00063 0.00418 0.00000 0.00412 3.37167 R38 2.62334 0.00731 0.02098 0.00000 0.02099 2.64433 R39 3.89291 0.01564 0.04465 0.00000 0.04467 3.93758 R40 3.34772 0.00601 0.02220 0.00000 0.02221 3.36993 R41 2.62091 0.00858 0.02279 0.00000 0.02273 2.64365 R42 2.61272 0.01085 0.02817 0.00000 0.02824 2.64096 R43 2.53696 -0.00216 -0.00306 0.00000 -0.00306 2.53390 R44 2.59929 0.00694 0.01679 0.00000 0.01672 2.61601 R45 2.63699 0.00354 0.01194 0.00000 0.01193 2.64892 R46 2.55401 -0.00720 -0.01224 0.00000 -0.01224 2.54177 R47 2.61493 0.01029 0.02685 0.00000 0.02686 2.64179 R48 2.60188 0.00976 0.02483 0.00000 0.02491 2.62679 R49 2.54900 -0.00534 -0.00849 0.00000 -0.00849 2.54052 R50 2.53421 -0.00198 -0.00265 0.00000 -0.00265 2.53156 R51 2.58445 0.01559 0.03676 0.00000 0.03677 2.62122 R52 2.53492 -0.00027 0.00183 0.00000 0.00183 2.53676 R53 2.54386 -0.00319 -0.00360 0.00000 -0.00360 2.54026 A1 1.78878 -0.00185 -0.00229 0.00000 -0.00221 1.78656 A2 1.78479 0.00275 0.02635 0.00000 0.02667 1.81146 A3 2.11769 -0.00197 -0.00762 0.00000 -0.00697 2.11072 A4 2.12977 -0.00281 -0.01149 0.00000 -0.01145 2.11831 A5 2.03537 0.00475 0.01879 0.00000 0.01795 2.05331 A6 2.08030 0.00461 0.01851 0.00000 0.01841 2.09870 A7 2.12892 0.00011 -0.00056 0.00000 -0.00052 2.12840 A8 2.07396 -0.00473 -0.01797 0.00000 -0.01806 2.05590 A9 2.08572 -0.00223 -0.01554 0.00000 -0.02265 2.06307 A10 2.10131 -0.00470 -0.02534 0.00000 -0.03068 2.07063 A11 1.69998 -0.00295 0.00687 0.00000 0.00957 1.70955 A12 2.08606 0.00442 0.02408 0.00000 0.01505 2.10111 A13 1.63363 -0.00814 -0.06103 0.00000 -0.06410 1.56953 A14 1.51086 0.02791 0.21275 0.00000 0.21269 1.72356 A15 2.11740 -0.00286 -0.00848 0.00000 -0.00848 2.10892 A16 2.04832 0.00344 0.01469 0.00000 0.01517 2.06349 A17 2.11746 -0.00057 -0.00619 0.00000 -0.00670 2.11077 A18 1.78619 0.00405 0.02545 0.00000 0.02595 1.81214 A19 1.80240 0.00035 0.00834 0.00000 0.00848 1.81088 A20 2.13311 -0.00082 -0.00195 0.00000 -0.00203 2.13108 A21 2.09085 0.00251 0.00784 0.00000 0.00790 2.09874 A22 2.05843 -0.00171 -0.00601 0.00000 -0.00600 2.05243 A23 2.10518 -0.00222 -0.00723 0.00000 -0.00722 2.09796 A24 2.10460 0.00255 0.00839 0.00000 0.00839 2.11298 A25 2.07341 -0.00033 -0.00117 0.00000 -0.00116 2.07225 A26 2.13127 -0.00200 -0.00692 0.00000 -0.00698 2.12429 A27 2.07115 -0.00088 -0.00314 0.00000 -0.00311 2.06803 A28 2.08073 0.00289 0.01007 0.00000 0.01010 2.09082 A29 2.02921 0.00384 0.01110 0.00000 0.01109 2.04030 A30 2.12545 -0.00041 0.00011 0.00000 0.00016 2.12561 A31 2.12848 -0.00342 -0.01115 0.00000 -0.01121 2.11727 A32 2.13187 -0.00292 -0.00863 0.00000 -0.00859 2.12328 A33 2.08241 0.00338 0.01080 0.00000 0.01077 2.09318 A34 2.06873 -0.00044 -0.00208 0.00000 -0.00210 2.06663 A35 2.11021 0.00027 0.00230 0.00000 0.00230 2.11251 A36 2.10228 0.00014 0.00037 0.00000 0.00036 2.10264 A37 2.07036 -0.00039 -0.00257 0.00000 -0.00258 2.06778 A38 2.11921 -0.00030 -0.00230 0.00000 -0.00279 2.11642 A39 2.08215 0.00439 0.01540 0.00000 0.01561 2.09776 A40 2.08162 -0.00408 -0.01285 0.00000 -0.01266 2.06897 A41 2.12990 -0.00415 -0.00992 0.00000 -0.01120 2.11869 A42 2.07927 0.00442 0.01388 0.00000 0.01416 2.09343 A43 2.07358 -0.00036 -0.00461 0.00000 -0.00429 2.06929 A44 1.79083 -0.00062 0.00181 0.00000 0.00164 1.79247 A45 1.77433 0.00057 0.00543 0.00000 0.00498 1.77931 A46 2.11846 -0.00195 -0.00608 0.00000 -0.00621 2.11225 A47 2.13232 -0.00200 -0.00639 0.00000 -0.00633 2.12599 A48 2.03225 0.00396 0.01256 0.00000 0.01260 2.04485 A49 2.07861 0.00425 0.01513 0.00000 0.01513 2.09374 A50 2.12635 -0.00168 -0.00569 0.00000 -0.00570 2.12066 A51 2.07822 -0.00258 -0.00944 0.00000 -0.00944 2.06879 A52 2.08780 -0.00352 -0.01138 0.00000 -0.01139 2.07641 A53 2.11367 0.00014 -0.00062 0.00000 -0.00068 2.11299 A54 2.08028 0.00346 0.01253 0.00000 0.01253 2.09281 A55 2.11900 -0.00132 -0.00528 0.00000 -0.00537 2.11363 A56 2.04499 0.00233 0.00803 0.00000 0.00804 2.05303 A57 2.11919 -0.00101 -0.00273 0.00000 -0.00267 2.11652 A58 1.77906 0.00183 0.01119 0.00000 0.01103 1.79009 A59 1.80231 0.00058 0.00815 0.00000 0.00820 1.81050 A60 2.13232 -0.00123 -0.00353 0.00000 -0.00359 2.12873 A61 2.09122 0.00270 0.00860 0.00000 0.00866 2.09988 A62 2.05884 -0.00149 -0.00519 0.00000 -0.00520 2.05365 A63 2.10482 -0.00233 -0.00794 0.00000 -0.00792 2.09690 A64 2.10415 0.00235 0.00751 0.00000 0.00747 2.11163 A65 2.07421 -0.00001 0.00043 0.00000 0.00045 2.07466 A66 2.13181 -0.00178 -0.00572 0.00000 -0.00571 2.12610 A67 2.07039 -0.00117 -0.00465 0.00000 -0.00466 2.06573 A68 2.08095 0.00295 0.01039 0.00000 0.01039 2.09134 A69 2.12440 -0.00086 -0.00182 0.00000 -0.00206 2.12234 A70 2.12981 -0.00294 -0.00852 0.00000 -0.00827 2.12153 A71 2.02892 0.00380 0.01039 0.00000 0.01037 2.03929 A72 2.13181 -0.00294 -0.00869 0.00000 -0.00871 2.12310 A73 2.08329 0.00364 0.01256 0.00000 0.01257 2.09586 A74 2.06790 -0.00068 -0.00380 0.00000 -0.00379 2.06410 A75 2.11007 0.00010 0.00200 0.00000 0.00204 2.11211 A76 2.10184 0.00010 -0.00050 0.00000 -0.00053 2.10131 A77 2.07095 -0.00018 -0.00135 0.00000 -0.00138 2.06957 A78 2.11797 -0.00167 -0.00478 0.00000 -0.00479 2.11318 A79 2.08241 0.00460 0.01593 0.00000 0.01593 2.09834 A80 2.08252 -0.00292 -0.01105 0.00000 -0.01105 2.07147 A81 2.13022 -0.00306 -0.00927 0.00000 -0.00927 2.12095 A82 2.07902 0.00411 0.01338 0.00000 0.01337 2.09240 A83 2.07385 -0.00105 -0.00407 0.00000 -0.00407 2.06978 D1 -1.44553 0.00035 0.00270 0.00000 0.00198 -1.44355 D2 -1.41622 0.00024 0.00608 0.00000 0.00603 -1.41019 D3 1.71335 0.00093 0.01044 0.00000 0.01039 1.72374 D4 1.64469 -0.00082 -0.01146 0.00000 -0.01142 1.63327 D5 -1.46697 0.00033 0.00386 0.00000 0.00365 -1.46332 D6 0.00243 -0.00298 -0.02674 0.00000 -0.02661 -0.02418 D7 3.13884 -0.00523 -0.04215 0.00000 -0.04259 3.09625 D8 3.11564 -0.00419 -0.04161 0.00000 -0.04160 3.07404 D9 -0.03113 -0.00644 -0.05703 0.00000 -0.05759 -0.08872 D10 3.10760 -0.00349 -0.03366 0.00000 -0.03403 3.07357 D11 -0.00196 -0.00003 -0.00143 0.00000 -0.00118 -0.00313 D12 -0.00540 -0.00229 -0.01873 0.00000 -0.01905 -0.02445 D13 -3.11495 0.00117 0.01350 0.00000 0.01380 -3.10115 D14 3.06989 -0.00556 -0.06721 0.00000 -0.06478 3.00511 D15 0.08126 0.01292 0.11191 0.00000 0.10981 0.19107 D16 -1.49571 -0.01729 -0.13818 0.00000 -0.13806 -1.63377 D17 -0.07686 -0.00778 -0.08262 0.00000 -0.08029 -0.15715 D18 -3.06549 0.01070 0.09650 0.00000 0.09430 -2.97119 D19 1.64072 -0.01951 -0.15359 0.00000 -0.15357 1.48716 D20 3.04709 -0.00793 -0.08139 0.00000 -0.08015 2.96694 D21 -0.09159 -0.01058 -0.08871 0.00000 -0.08762 -0.17921 D22 0.05850 0.01113 0.09918 0.00000 0.10176 0.16025 D23 -3.08018 0.00848 0.09185 0.00000 0.09428 -2.98590 D24 -1.55062 0.00490 0.05351 0.00000 0.05117 -1.49945 D25 1.59389 0.00226 0.04618 0.00000 0.04369 1.63758 D26 -1.42800 -0.00286 -0.02163 0.00000 -0.02169 -1.44969 D27 1.71056 -0.00011 -0.01393 0.00000 -0.01397 1.69659 D28 0.05648 0.00232 0.01550 0.00000 0.01630 0.07278 D29 -3.10682 0.00329 0.02747 0.00000 0.02810 -3.07873 D30 -3.08219 -0.00032 0.00818 0.00000 0.00881 -3.07338 D31 0.03768 0.00065 0.02015 0.00000 0.02062 0.05830 D32 1.56406 -0.00120 -0.01004 0.00000 -0.00969 1.55438 D33 1.17009 -0.00064 -0.01004 0.00000 -0.01010 1.16000 D34 -2.01538 -0.00111 -0.01360 0.00000 -0.01370 -2.02908 D35 -0.06547 0.00035 0.00192 0.00000 0.00191 -0.06355 D36 3.07369 0.00030 0.00190 0.00000 0.00191 3.07560 D37 3.11923 0.00071 0.00511 0.00000 0.00509 3.12432 D38 -0.02480 0.00066 0.00508 0.00000 0.00509 -0.01971 D39 -3.06620 -0.00026 -0.00131 0.00000 -0.00125 -3.06744 D40 0.04678 0.00049 0.00273 0.00000 0.00278 0.04956 D41 0.03338 -0.00070 -0.00464 0.00000 -0.00461 0.02877 D42 -3.13683 0.00006 -0.00060 0.00000 -0.00058 -3.13741 D43 -0.00883 -0.00000 -0.00070 0.00000 -0.00073 -0.00957 D44 -3.14047 -0.00014 -0.00129 0.00000 -0.00130 3.14141 D45 3.13037 -0.00005 -0.00073 0.00000 -0.00075 3.12962 D46 -0.00127 -0.00019 -0.00131 0.00000 -0.00132 -0.00259 D47 0.03300 -0.00054 -0.00379 0.00000 -0.00381 0.02919 D48 -3.11894 0.00030 0.00203 0.00000 0.00205 -3.11689 D49 -3.11860 -0.00042 -0.00327 0.00000 -0.00331 -3.12191 D50 0.01265 0.00042 0.00254 0.00000 0.00255 0.01520 D51 -0.02435 0.00054 0.00432 0.00000 0.00433 -0.02002 D52 3.13756 -0.00023 -0.00088 0.00000 -0.00088 3.13667 D53 3.12760 -0.00032 -0.00160 0.00000 -0.00157 3.12603 D54 0.00632 -0.00109 -0.00680 0.00000 -0.00679 -0.00046 D55 -1.42190 -0.00051 -0.00510 0.00000 -0.00514 -1.42704 D56 1.70876 0.00042 0.00123 0.00000 0.00112 1.70988 D57 -0.00857 0.00000 -0.00039 0.00000 -0.00036 -0.00893 D58 -3.12206 -0.00075 -0.00441 0.00000 -0.00436 -3.12641 D59 3.11286 0.00081 0.00493 0.00000 0.00493 3.11779 D60 -0.00063 0.00006 0.00091 0.00000 0.00093 0.00030 D61 -0.00890 0.00438 0.03892 0.00000 0.03907 0.03017 D62 3.10076 0.00101 0.00695 0.00000 0.00699 3.10775 D63 -3.12878 0.00330 0.02651 0.00000 0.02711 -3.10167 D64 -0.01913 -0.00006 -0.00546 0.00000 -0.00496 -0.02409 D65 -1.44335 0.00102 0.00705 0.00000 0.00731 -1.43605 D66 1.65435 0.00109 0.00787 0.00000 0.00779 1.66214 D67 -1.46738 0.00037 0.00304 0.00000 0.00309 -1.46429 D68 0.01461 -0.00042 -0.00238 0.00000 -0.00234 0.01227 D69 -3.12543 -0.00066 -0.00433 0.00000 -0.00427 -3.12970 D70 3.13743 0.00021 0.00197 0.00000 0.00195 3.13938 D71 -0.00261 -0.00004 0.00002 0.00000 0.00002 -0.00258 D72 3.12674 0.00068 0.00462 0.00000 0.00453 3.13127 D73 -0.00018 0.00035 0.00211 0.00000 0.00204 0.00186 D74 0.00408 0.00005 0.00023 0.00000 0.00020 0.00428 D75 -3.12284 -0.00028 -0.00228 0.00000 -0.00229 -3.12513 D76 3.10733 0.00112 0.00767 0.00000 0.00755 3.11488 D77 0.02379 -0.00044 -0.00304 0.00000 -0.00302 0.02077 D78 -0.03271 0.00088 0.00568 0.00000 0.00563 -0.02708 D79 -3.11625 -0.00069 -0.00502 0.00000 -0.00494 -3.12119 D80 3.09338 0.00163 0.01120 0.00000 0.01118 3.10456 D81 -0.04453 0.00083 0.00539 0.00000 0.00540 -0.03913 D82 0.00960 0.00030 0.00139 0.00000 0.00129 0.01089 D83 -3.12831 -0.00050 -0.00442 0.00000 -0.00449 -3.13280 D84 -1.42015 -0.00062 -0.00592 0.00000 -0.00590 -1.42606 D85 1.71761 0.00022 0.00017 0.00000 0.00011 1.71772 D86 0.04610 -0.00086 -0.00527 0.00000 -0.00527 0.04082 D87 -3.12116 -0.00027 -0.00119 0.00000 -0.00117 -3.12233 D88 -3.09182 -0.00166 -0.01107 0.00000 -0.01106 -3.10287 D89 0.02411 -0.00107 -0.00699 0.00000 -0.00696 0.01716 D90 1.56520 -0.00117 -0.00777 0.00000 -0.00786 1.55734 D91 1.17313 -0.00054 -0.00396 0.00000 -0.00401 1.16913 D92 -2.01231 -0.00104 -0.00746 0.00000 -0.00753 -2.01983 D93 -0.06556 0.00029 0.00173 0.00000 0.00174 -0.06382 D94 3.07419 0.00044 0.00291 0.00000 0.00293 3.07712 D95 3.11910 0.00067 0.00485 0.00000 0.00484 3.12394 D96 -0.02433 0.00083 0.00603 0.00000 0.00603 -0.01830 D97 -3.06688 -0.00038 -0.00284 0.00000 -0.00279 -3.06966 D98 0.04703 0.00050 0.00324 0.00000 0.00327 0.05031 D99 0.03269 -0.00085 -0.00618 0.00000 -0.00614 0.02656 D100 -3.13658 0.00003 -0.00010 0.00000 -0.00008 -3.13666 D101 -0.00866 -0.00003 -0.00016 0.00000 -0.00019 -0.00885 D102 -3.14108 -0.00032 -0.00250 0.00000 -0.00250 3.13960 D103 3.13113 0.00012 0.00099 0.00000 0.00098 3.13210 D104 -0.00129 -0.00017 -0.00135 0.00000 -0.00134 -0.00263 D105 -3.12056 -0.00005 -0.00125 0.00000 -0.00121 -3.12177 D106 0.03239 -0.00066 -0.00523 0.00000 -0.00525 0.02714 D107 0.01180 0.00021 0.00102 0.00000 0.00106 0.01287 D108 -3.11843 -0.00040 -0.00295 0.00000 -0.00298 -3.12141 D109 3.12904 0.00006 0.00113 0.00000 0.00111 3.13015 D110 0.00834 -0.00065 -0.00280 0.00000 -0.00282 0.00552 D111 -0.02395 0.00068 0.00518 0.00000 0.00520 -0.01875 D112 3.13854 -0.00002 0.00125 0.00000 0.00127 3.13980 D113 -0.00831 0.00000 0.00026 0.00000 0.00029 -0.00802 D114 -3.12270 -0.00086 -0.00573 0.00000 -0.00567 -3.12838 D115 3.11256 0.00075 0.00436 0.00000 0.00434 3.11691 D116 -0.00183 -0.00011 -0.00163 0.00000 -0.00162 -0.00345 D117 -0.02696 0.00050 0.00278 0.00000 0.00276 -0.02421 D118 3.10000 0.00087 0.00543 0.00000 0.00536 3.10536 D119 3.14029 -0.00020 -0.00172 0.00000 -0.00167 3.13862 D120 -0.01593 0.00017 0.00093 0.00000 0.00093 -0.01500 Item Value Threshold Converged? Maximum Force 0.083701 0.000450 NO RMS Force 0.007349 0.000300 NO Maximum Displacement 0.818062 0.001800 NO RMS Displacement 0.075185 0.001200 NO Predicted change in Energy=-1.923415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.571405 -2.185035 -1.066493 2 16 0 4.641172 -1.533695 0.915824 3 6 0 4.028971 0.125813 0.836555 4 6 0 2.673777 0.403864 1.050197 5 9 0 1.803012 -0.600431 1.294168 6 6 0 2.175732 1.714014 1.045414 7 9 0 0.840108 1.888044 1.098490 8 6 0 3.028468 2.772912 0.582443 9 16 0 2.383450 4.404362 0.300764 10 16 0 1.559602 4.291542 -1.615784 11 6 0 -0.117076 3.758984 -1.325832 12 6 0 -1.049726 4.565656 -0.663905 13 9 0 -0.678503 5.751113 -0.159394 14 6 0 -2.366513 4.163321 -0.518364 15 6 0 -2.825390 2.943271 -1.033623 16 6 0 -1.883081 2.131860 -1.671734 17 6 0 -0.557793 2.524992 -1.811718 18 9 0 0.287542 1.705109 -2.450001 19 9 0 -2.256231 0.944725 -2.183877 20 9 0 -3.219147 4.979281 0.127208 21 6 0 4.374088 2.487904 0.365890 22 6 0 4.869032 1.198674 0.506345 23 9 0 6.180315 0.975480 0.243406 24 9 0 5.227316 3.471373 0.000214 25 16 0 -4.521335 2.442226 -0.880467 26 16 0 -4.595957 1.662207 1.049799 27 6 0 -3.977761 0.015264 0.804976 28 6 0 -2.624943 -0.286730 1.012293 29 9 0 -1.778692 0.672403 1.415224 30 6 0 -2.129012 -1.565455 0.810758 31 9 0 -0.822812 -1.790305 0.994007 32 6 0 -2.959896 -2.600753 0.367256 33 16 0 -2.311256 -4.233073 0.053885 34 16 0 -1.502729 -4.040438 -1.856842 35 6 0 0.172519 -3.508296 -1.556012 36 6 0 1.114730 -4.339901 -0.941396 37 9 0 0.753047 -5.550426 -0.492197 38 6 0 2.429243 -3.934613 -0.785925 39 6 0 2.876855 -2.687134 -1.242360 40 6 0 1.924314 -1.852762 -1.834661 41 6 0 0.600533 -2.249106 -1.985373 42 9 0 -0.257455 -1.406428 -2.575617 43 9 0 2.282161 -0.640802 -2.293427 44 9 0 3.290259 -4.775493 -0.185327 45 6 0 -4.316014 -2.310076 0.181391 46 6 0 -4.807699 -1.028713 0.382333 47 9 0 -6.110806 -0.795739 0.148583 48 9 0 -5.163832 -3.269787 -0.221325 49 17 0 2.327304 2.151197 3.506719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.087748 0.000000 3 C 3.042342 1.770604 0.000000 4 C 3.844966 2.764567 1.399823 0.000000 5 F 3.968336 3.011525 2.385736 1.351430 0.000000 6 C 5.040038 4.079559 2.449592 1.401630 2.357426 7 F 5.932934 5.117593 3.652796 2.359548 2.675441 8 C 5.448016 4.610729 2.841252 2.440695 3.658926 9 S 7.076488 6.382485 4.615278 4.080431 5.135339 10 S 7.163709 7.059639 5.428172 4.843850 5.697234 11 C 7.574990 7.461796 5.921618 4.969025 5.436510 12 C 8.793806 8.490226 6.910626 5.841501 6.217767 13 F 9.558598 9.084242 7.402447 6.426038 6.972293 14 C 9.420020 9.144426 7.683716 6.480619 6.585100 15 C 9.000732 8.921497 7.643160 6.405602 6.276825 16 C 7.788600 7.918183 6.728157 5.582100 5.463448 17 C 7.003456 7.137343 5.814450 4.809656 4.998820 18 F 5.949689 6.385352 5.224358 4.431562 4.650910 19 F 7.593455 7.957693 7.021210 5.920874 5.564328 20 F 10.651058 10.238427 8.751831 7.517507 7.597175 21 C 4.891524 4.067802 2.433127 2.775348 4.124312 22 C 3.743245 2.772261 1.402061 2.397215 3.641144 23 F 3.780645 3.019448 2.387895 3.643276 4.769526 24 F 5.793361 5.121778 3.650791 4.127062 5.475379 25 S 10.204120 10.148209 9.023396 7.723472 7.347391 26 S 10.164668 9.775290 8.763296 7.377836 6.791616 27 C 9.023966 8.757715 8.007558 6.667391 5.834014 28 C 7.727376 7.372968 6.669006 5.343668 4.447993 29 F 7.392401 6.806682 5.861959 4.475471 3.803073 30 C 6.985953 6.771074 6.386064 5.196377 4.077471 31 F 5.787836 5.470565 5.218821 4.128398 2.898421 32 C 7.677823 7.695179 7.516560 6.421247 5.248404 33 S 7.267787 7.507719 7.733753 6.880725 5.626863 34 S 6.400178 7.191589 7.430460 6.756174 5.717554 35 C 4.619616 5.475207 5.814065 5.324811 4.386082 36 C 4.075255 4.874408 5.621077 5.375907 4.410795 37 F 5.122063 5.764909 6.687073 6.443737 5.366188 38 C 2.780037 3.681439 4.656032 4.717364 3.979412 39 C 1.776101 3.016786 3.682653 3.853742 3.455639 40 C 2.776254 3.879213 3.934430 3.738511 3.372331 41 C 4.076306 5.025487 5.035643 4.533351 3.862573 42 F 5.118748 6.016885 5.688948 5.001580 4.457621 43 F 3.021698 4.081848 3.665492 3.524842 3.619676 44 F 3.021301 3.680592 5.060903 5.360252 4.672467 45 C 8.975471 9.020718 8.717888 7.548343 6.450088 46 C 9.560532 9.477383 8.923339 7.646621 6.687030 47 F 10.840488 10.804549 10.204785 8.911838 7.998688 48 F 9.831879 10.022237 9.856817 8.748749 7.613087 49 Cl 6.689780 5.064104 3.758673 3.034422 3.569555 6 7 8 9 10 6 C 0.000000 7 F 1.347959 0.000000 8 C 1.436234 2.416241 0.000000 9 S 2.799218 3.057798 1.776800 0.000000 10 S 3.755694 3.696182 3.048935 2.089165 0.000000 11 C 3.880938 3.208420 3.808976 3.052042 1.782958 12 C 4.632193 3.721171 4.625903 3.569776 2.791022 13 F 5.088849 4.337252 4.812654 3.376543 3.043112 14 C 5.392262 4.251296 5.678982 4.826098 4.078621 15 C 5.553799 4.369815 6.075224 5.572019 4.624381 16 C 4.902188 3.892216 5.442020 5.220949 4.064410 17 C 4.036465 3.290766 4.319114 4.079893 2.764499 18 F 3.972816 3.595912 4.224760 4.386970 3.000616 19 F 5.537365 4.609891 6.238817 6.298347 5.107298 20 F 6.372581 5.193908 6.641385 5.634692 5.132976 21 C 2.427639 3.658627 1.392414 2.763999 3.886061 22 C 2.794645 4.130145 2.423157 4.061627 5.002158 23 F 4.150342 5.484684 3.644152 5.116317 5.983631 24 F 3.673271 4.791737 2.379447 3.008051 4.090996 25 S 7.006426 5.741817 7.697336 7.274706 6.398317 26 S 6.771888 5.440971 7.719064 7.536086 7.204835 27 C 6.388195 5.177385 7.532688 7.744896 7.403312 28 C 5.201014 4.091900 6.442611 6.899030 6.736303 29 F 4.105993 2.904516 5.311728 5.700260 5.781815 30 C 5.416715 4.563455 6.743380 7.500742 7.334740 31 F 4.612392 4.038127 5.985374 7.009608 7.033902 32 C 6.741794 5.926553 8.048795 8.810642 8.477149 33 S 7.515586 6.963502 8.824730 9.833946 9.510016 34 S 7.420773 7.026362 8.538360 9.543180 8.880195 35 C 6.168696 6.050830 7.223781 8.422944 7.922440 36 C 6.459336 6.559257 7.521741 8.922709 8.669171 37 F 7.560448 7.607148 8.695421 10.118538 9.938678 38 C 5.943489 6.322951 6.871856 8.409607 8.313518 39 C 5.009550 5.528125 5.758906 7.274200 7.111717 40 C 4.591289 4.875706 5.334642 6.627401 6.159009 41 C 5.231944 5.165619 6.140783 7.257675 6.620913 42 F 5.363714 5.055418 6.183649 7.000945 6.057214 43 F 4.087095 4.469864 4.525599 5.673955 5.030837 44 F 6.698552 7.214856 7.591866 9.237333 9.340905 45 C 7.686521 6.711995 8.940864 9.485819 9.018541 46 C 7.531967 6.396724 8.711941 9.013189 8.534642 47 F 8.704589 7.511339 9.820888 9.960753 9.371690 48 F 8.961702 8.024489 10.211466 10.776205 10.213852 49 Cl 2.504421 2.842634 3.070758 3.918934 5.604505 11 12 13 14 15 11 C 0.000000 12 C 1.399537 0.000000 13 F 2.375785 1.340763 0.000000 14 C 2.423935 1.384552 2.345063 0.000000 15 C 2.843543 2.433477 3.641069 1.401636 0.000000 16 C 2.426099 2.762891 4.103313 2.385540 1.397683 17 C 1.397517 2.392442 3.626651 2.761947 2.433594 18 F 2.376105 3.627831 4.748713 4.100980 3.637240 19 F 3.637620 4.108176 5.448773 3.625666 2.375123 20 F 3.636385 2.345918 2.670719 1.345191 2.376534 21 C 4.964687 5.898753 6.037643 7.001759 7.348365 22 C 5.896892 6.909251 7.207153 7.886208 8.038610 23 F 7.061695 8.123181 8.367335 9.153736 9.306219 24 F 5.513950 6.406229 6.332565 7.642902 8.135956 25 S 4.618409 4.075282 5.122113 2.781465 1.775030 26 S 5.486390 4.893113 5.790315 3.699342 3.019384 27 C 5.784520 5.606877 6.686933 4.642599 3.644397 28 C 5.303209 5.369972 6.451126 4.713030 3.828688 29 F 4.449870 4.473432 5.429837 4.033709 3.499896 30 C 6.079685 6.397657 7.521792 5.885733 4.920904 31 F 6.055934 6.572550 7.630475 6.333715 5.525246 32 C 7.168991 7.487955 8.673856 6.847564 5.719856 33 S 8.401847 8.917641 10.119058 8.416054 7.276463 34 S 7.939332 8.700182 9.971717 8.356991 7.155369 35 C 7.276690 8.214526 9.402736 8.147215 7.133236 36 C 8.201042 9.169014 10.278900 9.197978 8.281162 37 F 9.387076 10.276896 11.396705 10.202413 9.232618 38 C 8.121988 9.185461 10.191365 9.415275 8.658973 39 C 7.107955 8.267745 9.220487 8.657124 8.016272 40 C 5.993152 7.170193 8.209755 7.505803 6.797299 41 C 6.086633 7.135167 8.305037 7.216280 6.293135 42 F 5.316310 6.320453 7.566096 6.300993 5.281279 43 F 5.103989 6.392497 7.360449 6.916691 6.365514 44 F 9.260020 10.311235 11.249941 10.583590 9.884335 45 C 7.532350 7.658907 8.850446 6.796697 5.594272 46 C 6.916778 6.820113 7.956744 5.807569 4.659521 47 F 7.670998 7.417495 8.512699 6.249546 5.115835 48 F 8.723148 8.860921 10.074654 7.947598 6.688066 49 Cl 5.649205 5.884560 5.952701 6.502450 6.913200 16 17 18 19 20 16 C 0.000000 17 C 1.389437 0.000000 18 F 2.345085 1.339480 0.000000 19 F 1.345667 2.349561 2.668293 0.000000 20 F 3.623406 4.106796 5.446015 4.748259 0.000000 21 C 6.590208 5.391364 5.024128 7.269376 7.995070 22 C 7.155829 6.048386 5.475994 7.620443 8.936183 23 F 8.367994 7.212949 6.520090 8.778835 10.217329 24 F 7.426133 6.135652 5.790044 8.194979 8.580947 25 S 2.771789 4.072314 5.111955 3.011990 3.024525 26 S 3.871306 5.023887 6.008244 4.055337 3.708067 27 C 3.873209 4.984175 5.625234 3.572227 5.067181 28 C 3.688351 4.489312 4.943427 3.444986 5.372832 29 F 3.416170 3.916099 4.502862 3.640842 4.720497 30 C 4.460200 5.106650 5.212377 3.909607 6.670023 31 F 4.859395 5.154039 5.031103 4.431030 7.233330 32 C 5.264469 6.065583 6.084673 4.424233 7.588264 33 S 6.608590 7.226794 6.948755 5.640940 9.257274 34 S 6.186775 6.633235 6.047166 5.052382 9.393502 35 C 6.004185 6.082706 5.290750 5.111011 9.293847 36 C 7.169655 7.119098 6.285083 6.390181 10.333033 37 F 8.207192 8.286847 7.529441 7.355578 11.271057 38 C 7.495525 7.190351 6.257995 6.907668 10.592244 39 C 6.787050 6.267953 5.239726 6.358098 9.889938 40 C 5.513620 5.032505 3.964354 5.042304 8.773877 41 C 5.045748 4.915678 3.993702 4.289646 8.444083 42 F 3.997392 4.016194 3.161402 3.110705 7.540170 43 F 5.042162 4.280145 3.083232 4.808627 8.228560 44 F 8.756961 8.411286 7.492880 8.214538 11.731396 45 C 5.392961 6.440077 6.651215 4.520059 7.371620 46 C 4.770933 5.958555 6.438740 4.121878 6.219693 47 F 5.455093 6.760620 7.344776 4.829838 6.458561 48 F 6.484196 7.571288 7.709349 5.483417 8.482358 49 Cl 6.674136 6.062119 6.312063 7.405893 7.083944 21 22 23 24 25 21 C 0.000000 22 C 1.388096 0.000000 23 F 2.359001 1.355882 0.000000 24 F 1.352379 2.355779 2.682691 0.000000 25 S 8.982429 9.573331 10.860007 9.842304 0.000000 26 S 9.033892 9.491903 10.828199 10.043476 2.083248 27 C 8.721246 8.930587 10.218801 9.865383 3.004385 28 C 7.556643 7.656505 8.928433 8.763881 3.824401 29 F 6.500296 6.730175 8.050516 7.675978 3.990559 30 C 7.675802 7.530319 8.707650 8.952217 4.964369 31 F 6.760575 6.447395 7.566819 8.079414 5.925120 32 C 8.926464 8.703282 9.815714 10.199798 5.424623 33 S 9.484867 9.014718 9.963520 10.779214 7.093453 34 S 9.060726 8.580925 9.412738 10.255217 7.217355 35 C 7.569762 6.961761 7.709460 8.757203 7.609030 36 C 7.677977 6.845915 7.437552 8.877838 8.818514 37 F 8.857934 7.967984 8.519613 10.082382 9.583963 38 C 6.808658 5.828651 6.264111 7.955870 9.433109 39 C 5.622205 4.703854 5.151222 6.707896 9.009690 40 C 5.448412 4.843856 5.516418 6.528630 7.804088 41 C 6.496723 6.026270 6.819045 7.620601 7.032990 42 F 6.728259 6.524256 7.420597 7.778854 5.988851 43 F 4.608354 4.232529 4.923768 5.553802 7.601913 44 F 7.364473 6.217846 6.450576 8.473336 10.658315 45 C 9.928370 9.837785 10.998712 11.159442 4.873815 46 C 9.832196 9.930547 11.170163 11.004468 3.704603 47 F 10.989201 11.165237 12.418448 12.115415 3.750970 48 F 11.156511 11.007044 12.121384 12.388232 5.785703 49 Cl 3.763974 4.045977 5.184324 4.737986 8.138547 26 27 28 29 30 26 S 0.000000 27 C 1.776098 0.000000 28 C 2.772121 1.401534 0.000000 29 F 3.008360 2.374898 1.341055 0.000000 30 C 4.069491 2.432402 1.386255 2.344379 0.000000 31 F 5.114643 3.639989 2.347073 2.675082 1.338020 32 C 4.616859 2.840985 2.425483 3.634148 1.399608 33 S 6.400471 4.624905 4.073152 5.118648 2.778894 34 S 7.108922 5.446079 4.856091 5.743991 3.692405 35 C 7.500847 5.934186 4.980007 5.487596 3.830572 36 C 8.520687 6.924648 5.850662 6.248899 4.614050 37 F 9.111074 7.418903 6.432792 6.983664 5.087627 38 C 9.167753 7.692996 6.487329 6.616371 5.379590 39 C 8.945036 7.647241 6.412111 6.326401 5.525591 40 C 7.949153 6.729910 5.590468 5.536286 4.848736 41 C 7.177335 5.820154 4.820852 5.075429 3.966881 42 F 6.432943 5.224011 4.442051 4.750001 3.872409 43 F 7.986834 7.015494 5.927294 5.654125 5.472605 44 F 10.254848 8.761059 7.521495 7.611543 6.376913 45 C 4.075725 2.431148 2.764788 4.105549 2.394481 46 C 2.780538 1.399040 2.389940 3.624299 2.765322 47 F 3.024641 2.374543 3.627165 4.746265 4.109211 48 F 5.124724 3.640277 4.106873 5.447782 3.630437 49 Cl 7.362547 7.184391 6.057260 4.839461 6.398474 31 32 33 34 35 31 F 0.000000 32 C 2.369973 0.000000 33 S 3.011048 1.784210 0.000000 34 S 3.694959 3.023680 2.083675 0.000000 35 C 3.231837 3.786109 3.047328 1.783291 0.000000 36 C 3.741696 4.619501 3.569226 2.789052 1.398958 37 F 4.339429 4.819251 3.379879 3.038231 2.374660 38 C 4.282764 5.670258 4.823555 4.076575 2.422309 39 C 4.415107 6.055245 5.566567 4.624908 2.843610 40 C 3.943598 5.409569 5.212729 4.065838 2.426360 41 C 3.333633 4.281959 4.071021 2.765701 1.397536 42 F 3.634447 4.170144 4.372905 3.000892 2.375357 43 F 4.665773 6.196758 6.285997 5.106224 3.635504 44 F 5.217233 6.640729 5.632797 5.129035 3.633850 45 C 3.623944 1.399319 2.780869 3.881123 4.959963 46 C 4.102864 2.426090 4.075295 5.000722 5.891357 47 F 5.446722 3.637873 5.124530 5.981987 7.052927 48 F 4.744508 2.377260 3.023384 4.083196 5.505899 49 Cl 5.636701 7.771212 8.613780 9.042858 7.893302 36 37 38 39 40 36 C 0.000000 37 F 1.340882 0.000000 38 C 1.384331 2.346648 0.000000 39 C 2.434605 3.643041 1.401748 0.000000 40 C 2.763913 4.104485 2.385143 1.397974 0.000000 41 C 2.392846 3.626507 2.761121 2.434250 1.390035 42 F 3.627511 4.747049 4.100374 3.638912 2.346986 43 F 4.107824 5.448580 3.625381 2.376104 1.344383 44 F 2.343993 2.670605 1.345044 2.376861 3.623323 45 C 5.905406 6.053840 7.005235 7.342112 6.573834 46 C 6.913132 7.220291 7.885582 8.027600 7.135413 47 F 8.121423 8.374373 9.146489 9.289249 8.343482 48 F 6.409679 6.346980 7.643007 8.126170 7.406256 49 Cl 7.961810 8.819558 7.448105 6.801853 6.687633 41 42 43 44 45 41 C 0.000000 42 F 1.339641 0.000000 43 F 2.347213 2.667483 0.000000 44 F 4.105778 5.445214 4.749317 0.000000 45 C 5.373176 4.988945 7.242038 8.004258 0.000000 46 C 6.028629 5.440299 7.587904 8.940778 1.387092 47 F 7.190835 6.485054 8.742386 10.214203 2.348525 48 F 6.114046 5.752159 8.163821 8.587205 1.342393 49 Cl 7.246204 7.505497 6.437313 7.908067 8.665705 46 47 48 49 46 C 0.000000 47 F 1.344248 0.000000 48 F 2.348116 2.674790 0.000000 49 Cl 8.413197 9.547942 9.970080 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.017691 3.054068 -0.862158 2 16 0 -4.276941 2.283312 1.060708 3 6 0 -3.908311 0.561140 0.878298 4 6 0 -2.619598 0.071432 1.121017 5 9 0 -1.625469 0.916335 1.473450 6 6 0 -2.316819 -1.294408 1.035151 7 9 0 -1.024613 -1.667381 1.125077 8 6 0 -3.290429 -2.180543 0.461027 9 16 0 -2.875501 -3.865746 0.080314 10 16 0 -1.952151 -3.742402 -1.789665 11 6 0 -0.232072 -3.485312 -1.397018 12 6 0 0.540812 -4.465334 -0.763843 13 9 0 -0.022106 -5.615155 -0.365497 14 6 0 1.893361 -4.273382 -0.538566 15 6 0 2.548434 -3.101649 -0.941682 16 6 0 1.765537 -2.117187 -1.551129 17 6 0 0.405651 -2.299191 -1.770489 18 9 0 -0.280175 -1.320703 -2.375810 19 9 0 2.330972 -0.965462 -1.956880 20 9 0 2.586614 -5.249588 0.074592 21 6 0 -4.568531 -1.685184 0.216298 22 6 0 -4.877844 -0.349922 0.435867 23 9 0 -6.128713 0.082616 0.141502 24 9 0 -5.536418 -2.503633 -0.255152 25 16 0 4.289618 -2.868940 -0.687012 26 16 0 4.382794 -2.245345 1.298529 27 6 0 4.022117 -0.512036 1.156838 28 6 0 2.718830 -0.028474 1.335467 29 9 0 1.724135 -0.877651 1.631960 30 6 0 2.423586 1.320468 1.213448 31 9 0 1.156368 1.722711 1.363972 32 6 0 3.416085 2.249893 0.881758 33 16 0 3.026524 3.978070 0.669506 34 16 0 2.292130 4.041146 -1.279439 35 6 0 0.544911 3.742975 -1.083358 36 6 0 -0.295640 4.659811 -0.443071 37 9 0 0.215287 5.769135 0.110391 38 6 0 -1.660948 4.443578 -0.368566 39 6 0 -2.261796 3.311015 -0.935292 40 6 0 -1.412518 2.388361 -1.553167 41 6 0 -0.039576 2.594069 -1.623261 42 9 0 0.714956 1.677065 -2.243281 43 9 0 -1.919399 1.277724 -2.116126 44 9 0 -2.419234 5.358531 0.261518 45 6 0 4.723233 1.775508 0.725490 46 6 0 5.013928 0.424633 0.846558 47 9 0 6.279358 0.018362 0.644980 48 9 0 5.719550 2.625009 0.429314 49 17 0 -2.649113 -1.875260 3.448513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0538715 0.0479059 0.0300814 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9813.3767188526 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9813.1995971232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.56D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 9.76D-07 NBFU= 1142 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999912 -0.000551 -0.002919 -0.012941 Ang= -1.52 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 78397632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 5094. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 5110 5102. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 5094. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2457 1377. Error on total polarization charges = 0.03034 SCF Done: E(RB3LYP) = -6158.89407244 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000947017 -0.000623850 -0.009652598 2 16 0.001348987 -0.001133633 0.011768113 3 6 -0.007620952 0.007584486 -0.005119313 4 6 -0.002078193 0.002666620 -0.003322436 5 9 0.005140829 0.004821976 0.001366467 6 6 0.013960990 0.004141144 -0.028602793 7 9 0.009152117 0.000390198 -0.003923929 8 6 -0.018854516 -0.016422589 -0.000106209 9 16 0.003188470 0.000178920 0.012298662 10 16 -0.003166430 -0.001287972 -0.007864463 11 6 -0.001011271 -0.001931243 0.002276626 12 6 0.001111586 -0.001735006 -0.001178777 13 9 -0.000294351 -0.001316751 -0.001071511 14 6 -0.004967245 0.000547592 0.000976433 15 6 0.008576813 0.001879682 0.003004787 16 6 -0.002961802 -0.002508320 -0.002635738 17 6 -0.001292906 0.002199872 -0.001152189 18 9 -0.000882156 0.001085763 0.001568068 19 9 0.001795616 0.003390539 0.002321560 20 9 0.002972968 -0.002452619 -0.001889409 21 6 0.003035368 -0.000341285 0.001484516 22 6 0.004837887 -0.000691328 -0.001690490 23 9 -0.007108312 0.001621416 0.002427930 24 9 -0.003937865 -0.005406039 0.000637198 25 16 -0.001758652 0.003121071 -0.010413976 26 16 -0.000397400 -0.001999083 0.010528549 27 6 0.004293345 -0.007244262 -0.002987921 28 6 -0.001653789 0.003262359 0.002182833 29 9 -0.001217864 -0.001930297 -0.001030787 30 6 -0.002405641 -0.001945309 -0.003577296 31 9 -0.000639069 0.000664352 0.000610889 32 6 -0.000579144 0.003838084 0.000010264 33 16 -0.003635542 -0.000823239 0.009680915 34 16 0.003530801 0.001040090 -0.008158006 35 6 0.000854615 0.002024796 0.002356365 36 6 -0.001098175 0.001562839 -0.001142572 37 9 0.000465734 0.001523955 -0.000957855 38 6 0.004972133 -0.000656470 0.001146185 39 6 -0.008817426 -0.002290117 0.002560670 40 6 0.002777749 0.002306406 -0.002587933 41 6 0.001156011 -0.002197604 -0.001073907 42 9 0.001173354 -0.001139919 0.001345578 43 9 -0.001310317 -0.003311574 0.002195809 44 9 -0.002798379 0.002484095 -0.001723879 45 6 0.001729332 -0.002303234 -0.001125666 46 6 -0.003015255 0.003098671 0.000887586 47 9 0.004030267 -0.001425049 0.000873092 48 9 0.001886684 0.002839639 0.000392550 49 17 0.000563982 0.004842227 0.028088008 ------------------------------------------------------------------- Cartesian Forces: Max 0.028602793 RMS 0.005488218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028482658 RMS 0.003337460 Search for a local minimum. Step number 3 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00753 0.00771 0.00878 0.00905 Eigenvalues --- 0.00975 0.01503 0.01557 0.01915 0.01972 Eigenvalues --- 0.02008 0.02016 0.02065 0.02096 0.02105 Eigenvalues --- 0.02158 0.02200 0.02268 0.02301 0.02311 Eigenvalues --- 0.02317 0.02329 0.02333 0.02345 0.02367 Eigenvalues --- 0.02382 0.02390 0.02393 0.02402 0.02407 Eigenvalues --- 0.02422 0.02428 0.02431 0.02433 0.02438 Eigenvalues --- 0.02449 0.02453 0.02454 0.02471 0.02507 Eigenvalues --- 0.02507 0.05320 0.08612 0.09371 0.10626 Eigenvalues --- 0.11567 0.11941 0.12442 0.16396 0.16774 Eigenvalues --- 0.17494 0.23650 0.24707 0.24883 0.24931 Eigenvalues --- 0.24953 0.24970 0.24977 0.24981 0.24989 Eigenvalues --- 0.24989 0.24990 0.24991 0.24994 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25427 0.27644 Eigenvalues --- 0.27681 0.28903 0.28957 0.29128 0.29595 Eigenvalues --- 0.29800 0.29809 0.29909 0.30105 0.30152 Eigenvalues --- 0.30244 0.43145 0.43272 0.43824 0.44016 Eigenvalues --- 0.44156 0.44473 0.44816 0.45240 0.46684 Eigenvalues --- 0.47095 0.47938 0.48087 0.48343 0.48702 Eigenvalues --- 0.49217 0.49420 0.49988 0.50099 0.50146 Eigenvalues --- 0.50195 0.50749 0.50866 0.52614 0.52864 Eigenvalues --- 0.54020 0.54024 0.54782 0.54794 0.55632 Eigenvalues --- 0.55812 0.56467 0.56470 0.56811 0.56815 Eigenvalues --- 0.56991 0.57118 0.57829 0.57969 0.59596 Eigenvalues --- 0.59795 RFO step: Lambda=-1.60346236D-02 EMin= 6.52842756D-03 Quartic linear search produced a step of 0.48488. Iteration 1 RMS(Cart)= 0.06741885 RMS(Int)= 0.01255027 Iteration 2 RMS(Cart)= 0.01249588 RMS(Int)= 0.00041576 Iteration 3 RMS(Cart)= 0.00008953 RMS(Int)= 0.00041398 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94527 0.00801 0.02743 0.01755 0.04500 3.99027 R2 3.35634 0.00088 0.01425 -0.00487 0.00938 3.36572 R3 3.34596 0.00240 0.00862 0.00353 0.01220 3.35815 R4 2.64528 -0.00813 0.00585 -0.02430 -0.01841 2.62687 R5 2.64951 -0.00566 0.00673 -0.01750 -0.01114 2.63837 R6 2.55383 -0.00665 0.00867 -0.01909 -0.01041 2.54342 R7 2.64870 -0.00920 0.02228 -0.03627 -0.01359 2.63511 R8 2.54727 -0.00917 0.01123 -0.02513 -0.01390 2.53337 R9 2.71409 -0.02558 0.02436 -0.08061 -0.05583 2.65826 R10 4.73267 0.02848 0.25193 0.16747 0.41940 5.15207 R11 3.35767 -0.00258 -0.00251 -0.00925 -0.01171 3.34595 R12 2.63128 -0.00146 0.00596 -0.00641 -0.00046 2.63082 R13 3.94795 0.00721 0.02501 0.01546 0.04048 3.98843 R14 3.36930 -0.00133 0.01056 -0.01209 -0.00152 3.36778 R15 2.64474 -0.00351 0.01139 -0.01567 -0.00430 2.64044 R16 2.64092 -0.00321 0.01367 -0.01594 -0.00230 2.63863 R17 2.53368 -0.00165 -0.00155 -0.00276 -0.00432 2.52936 R18 2.61642 -0.00195 0.00825 -0.00943 -0.00120 2.61522 R19 2.64871 -0.00452 0.00569 -0.01520 -0.00952 2.63919 R20 2.54204 -0.00428 -0.00585 -0.00655 -0.01239 2.52965 R21 2.64124 -0.00264 0.01285 -0.01451 -0.00162 2.63962 R22 3.35432 0.00107 0.01359 -0.00376 0.00984 3.36416 R23 2.62566 -0.00224 0.01166 -0.01263 -0.00096 2.62470 R24 2.54294 -0.00437 -0.00333 -0.00817 -0.01151 2.53144 R25 2.53125 -0.00197 -0.00138 -0.00361 -0.00500 2.52625 R26 2.62312 -0.00604 0.01836 -0.02265 -0.00468 2.61845 R27 2.55563 -0.00659 0.00699 -0.01822 -0.01123 2.54440 R28 2.56225 -0.00761 0.00536 -0.02045 -0.01509 2.54715 R29 3.93677 0.00918 0.02468 0.02356 0.04823 3.98499 R30 3.35634 0.00089 0.01196 -0.00263 0.00928 3.36562 R31 2.64852 -0.00465 0.00689 -0.01630 -0.00943 2.63908 R32 2.64380 -0.00374 0.00498 -0.01294 -0.00794 2.63586 R33 2.53423 -0.00246 0.00234 -0.00676 -0.00442 2.52980 R34 2.61964 -0.00166 0.01280 -0.01112 0.00162 2.62126 R35 2.52849 -0.00065 0.00516 -0.00442 0.00073 2.52922 R36 2.64488 -0.00364 0.00188 -0.01083 -0.00899 2.63589 R37 3.37167 -0.00163 0.00200 -0.00755 -0.00560 3.36607 R38 2.64433 -0.00423 0.01018 -0.01681 -0.00663 2.63770 R39 3.93758 0.00780 0.02166 0.01989 0.04155 3.97912 R40 3.36993 -0.00128 0.01077 -0.01189 -0.00112 3.36882 R41 2.64365 -0.00330 0.01102 -0.01435 -0.00338 2.64027 R42 2.64096 -0.00290 0.01369 -0.01569 -0.00198 2.63898 R43 2.53390 -0.00182 -0.00148 -0.00317 -0.00465 2.52925 R44 2.61601 -0.00201 0.00810 -0.00917 -0.00109 2.61491 R45 2.64892 -0.00448 0.00578 -0.01537 -0.00957 2.63935 R46 2.54177 -0.00412 -0.00594 -0.00606 -0.01200 2.52977 R47 2.64179 -0.00331 0.01302 -0.01613 -0.00309 2.63869 R48 2.62679 -0.00232 0.01208 -0.01333 -0.00122 2.62557 R49 2.54052 -0.00408 -0.00412 -0.00706 -0.01118 2.52934 R50 2.53156 -0.00206 -0.00129 -0.00385 -0.00514 2.52642 R51 2.62122 -0.00222 0.01783 -0.01535 0.00249 2.62372 R52 2.53676 -0.00334 0.00089 -0.00796 -0.00707 2.52968 R53 2.54026 -0.00431 -0.00175 -0.00879 -0.01054 2.52972 A1 1.78656 -0.00270 -0.00107 -0.01418 -0.01515 1.77141 A2 1.81146 -0.00621 0.01293 -0.04210 -0.02899 1.78246 A3 2.11072 0.00159 -0.00338 0.00362 0.00030 2.11102 A4 2.11831 -0.00061 -0.00555 0.00411 -0.00168 2.11663 A5 2.05331 -0.00092 0.00870 -0.00617 0.00217 2.05549 A6 2.09870 -0.00060 0.00893 -0.00784 0.00057 2.09927 A7 2.12840 -0.00008 -0.00025 -0.00203 -0.00205 2.12635 A8 2.05590 0.00066 -0.00876 0.00926 -0.00001 2.05589 A9 2.06307 0.00050 -0.01098 0.00791 -0.00684 2.05623 A10 2.07063 0.00423 -0.01487 0.02227 0.00488 2.07551 A11 1.70955 -0.00056 0.00464 0.00550 0.00925 1.71881 A12 2.10111 -0.00509 0.00730 -0.02960 -0.02634 2.07477 A13 1.56953 0.00031 -0.03108 0.00910 -0.02184 1.54769 A14 1.72356 0.00096 0.10313 -0.01767 0.08521 1.80877 A15 2.10892 -0.00002 -0.00411 -0.00131 -0.00592 2.10300 A16 2.06349 -0.00036 0.00736 -0.00753 0.00012 2.06361 A17 2.11077 0.00037 -0.00325 0.00867 0.00467 2.11544 A18 1.81214 -0.00434 0.01258 -0.03691 -0.02416 1.78797 A19 1.81088 -0.00433 0.00411 -0.02561 -0.02149 1.78939 A20 2.13108 -0.00194 -0.00098 -0.00658 -0.00760 2.12348 A21 2.09874 0.00171 0.00383 0.00349 0.00736 2.10610 A22 2.05243 0.00022 -0.00291 0.00285 -0.00010 2.05233 A23 2.09796 -0.00068 -0.00350 -0.00097 -0.00446 2.09350 A24 2.11298 0.00066 0.00407 0.00034 0.00438 2.11736 A25 2.07225 0.00002 -0.00056 0.00062 0.00007 2.07232 A26 2.12429 -0.00159 -0.00338 -0.00555 -0.00897 2.11533 A27 2.06803 0.00040 -0.00151 0.00279 0.00129 2.06933 A28 2.09082 0.00119 0.00490 0.00277 0.00768 2.09850 A29 2.04030 0.00204 0.00538 0.00675 0.01207 2.05237 A30 2.12561 -0.00123 0.00008 -0.00553 -0.00551 2.12010 A31 2.11727 -0.00081 -0.00544 -0.00113 -0.00677 2.11050 A32 2.12328 -0.00126 -0.00417 -0.00368 -0.00782 2.11546 A33 2.09318 0.00116 0.00522 0.00258 0.00769 2.10088 A34 2.06663 0.00011 -0.00102 0.00134 0.00020 2.06683 A35 2.11251 -0.00005 0.00112 -0.00022 0.00085 2.11336 A36 2.10264 -0.00031 0.00018 -0.00179 -0.00169 2.10095 A37 2.06778 0.00037 -0.00125 0.00243 0.00110 2.06888 A38 2.11642 0.00007 -0.00135 0.00228 0.00082 2.11724 A39 2.09776 0.00074 0.00757 -0.00196 0.00564 2.10340 A40 2.06897 -0.00080 -0.00614 -0.00034 -0.00644 2.06253 A41 2.11869 -0.00302 -0.00543 -0.00632 -0.01235 2.10634 A42 2.09343 0.00177 0.00687 0.00278 0.00975 2.10318 A43 2.06929 0.00131 -0.00208 0.00545 0.00348 2.07277 A44 1.79247 -0.00293 0.00080 -0.01478 -0.01408 1.77839 A45 1.77931 -0.00451 0.00242 -0.01792 -0.01568 1.76363 A46 2.11225 -0.00059 -0.00301 -0.00033 -0.00353 2.10872 A47 2.12599 -0.00129 -0.00307 -0.00448 -0.00745 2.11854 A48 2.04485 0.00189 0.00611 0.00495 0.01108 2.05593 A49 2.09374 0.00120 0.00734 0.00123 0.00855 2.10230 A50 2.12066 -0.00147 -0.00276 -0.00523 -0.00795 2.11270 A51 2.06879 0.00027 -0.00458 0.00399 -0.00060 2.06818 A52 2.07641 -0.00093 -0.00552 -0.00099 -0.00667 2.06974 A53 2.11299 0.00011 -0.00033 0.00156 0.00109 2.11408 A54 2.09281 0.00085 0.00608 0.00052 0.00644 2.09926 A55 2.11363 0.00044 -0.00260 0.00433 0.00153 2.11516 A56 2.05303 0.00068 0.00390 0.00064 0.00448 2.05751 A57 2.11652 -0.00113 -0.00130 -0.00500 -0.00621 2.11030 A58 1.79009 -0.00370 0.00535 -0.01759 -0.01242 1.77768 A59 1.81050 -0.00401 0.00397 -0.02085 -0.01690 1.79360 A60 2.12873 -0.00151 -0.00174 -0.00493 -0.00663 2.12210 A61 2.09988 0.00136 0.00420 0.00215 0.00631 2.10620 A62 2.05365 0.00014 -0.00252 0.00240 -0.00017 2.05347 A63 2.09690 -0.00040 -0.00384 0.00017 -0.00363 2.09326 A64 2.11163 0.00050 0.00362 0.00070 0.00425 2.11588 A65 2.07466 -0.00010 0.00022 -0.00087 -0.00062 2.07404 A66 2.12610 -0.00163 -0.00277 -0.00691 -0.00969 2.11641 A67 2.06573 0.00057 -0.00226 0.00446 0.00220 2.06793 A68 2.09134 0.00106 0.00504 0.00246 0.00750 2.09884 A69 2.12234 -0.00173 -0.00100 -0.00374 -0.00490 2.11745 A70 2.12153 -0.00063 -0.00401 -0.00435 -0.00837 2.11316 A71 2.03929 0.00237 0.00503 0.00822 0.01320 2.05249 A72 2.12310 -0.00140 -0.00422 -0.00371 -0.00797 2.11513 A73 2.09586 0.00075 0.00609 -0.00018 0.00583 2.10169 A74 2.06410 0.00066 -0.00184 0.00418 0.00225 2.06636 A75 2.11211 0.00004 0.00099 -0.00017 0.00079 2.11290 A76 2.10131 -0.00008 -0.00026 -0.00027 -0.00061 2.10070 A77 2.06957 0.00005 -0.00067 0.00077 0.00002 2.06959 A78 2.11318 -0.00030 -0.00232 0.00034 -0.00208 2.11111 A79 2.09834 0.00073 0.00772 -0.00120 0.00652 2.10486 A80 2.07147 -0.00043 -0.00536 0.00109 -0.00427 2.06720 A81 2.12095 -0.00089 -0.00450 -0.00148 -0.00602 2.11492 A82 2.09240 0.00125 0.00649 0.00211 0.00861 2.10101 A83 2.06978 -0.00036 -0.00197 -0.00060 -0.00255 2.06723 D1 -1.44355 -0.00257 0.00096 -0.01985 -0.01919 -1.46275 D2 -1.41019 -0.00038 0.00293 -0.01257 -0.00960 -1.41979 D3 1.72374 0.00033 0.00504 0.00763 0.01255 1.73629 D4 1.63327 0.00065 -0.00554 0.02502 0.01953 1.65280 D5 -1.46332 -0.00074 0.00177 -0.01660 -0.01485 -1.47818 D6 -0.02418 -0.00021 -0.01290 -0.00122 -0.01405 -0.03823 D7 3.09625 -0.00160 -0.02065 -0.03559 -0.05642 3.03983 D8 3.07404 0.00114 -0.02017 0.03914 0.01907 3.09311 D9 -0.08872 -0.00025 -0.02792 0.00477 -0.02330 -0.11201 D10 3.07357 0.00171 -0.01650 0.04805 0.03147 3.10504 D11 -0.00313 0.00069 -0.00057 0.01294 0.01245 0.00932 D12 -0.02445 0.00030 -0.00924 0.00752 -0.00182 -0.02627 D13 -3.10115 -0.00073 0.00669 -0.02759 -0.02083 -3.12198 D14 3.00511 -0.00107 -0.03141 -0.01617 -0.04685 2.95825 D15 0.19107 0.00107 0.05324 -0.01237 0.04040 0.23147 D16 -1.63377 -0.00093 -0.06694 -0.00128 -0.06810 -1.70187 D17 -0.15715 -0.00245 -0.03893 -0.04994 -0.08820 -0.24536 D18 -2.97119 -0.00030 0.04572 -0.04613 -0.00095 -2.97213 D19 1.48716 -0.00231 -0.07446 -0.03505 -0.10945 1.37771 D20 2.96694 0.00121 -0.03886 0.05586 0.01710 2.98405 D21 -0.17921 -0.00059 -0.04249 0.01336 -0.02893 -0.20814 D22 0.16025 0.00227 0.04934 0.05224 0.10145 0.26170 D23 -2.98590 0.00048 0.04571 0.00974 0.05541 -2.93049 D24 -1.49945 0.00238 0.02481 0.05829 0.08353 -1.41592 D25 1.63758 0.00058 0.02119 0.01579 0.03749 1.67508 D26 -1.44969 -0.00058 -0.01052 0.00493 -0.00556 -1.45526 D27 1.69659 0.00127 -0.00678 0.04862 0.04187 1.73845 D28 0.07278 -0.00009 0.00790 -0.00495 0.00334 0.07612 D29 -3.07873 0.00008 0.01362 -0.00670 0.00723 -3.07149 D30 -3.07338 -0.00189 0.00427 -0.04752 -0.04307 -3.11645 D31 0.05830 -0.00172 0.01000 -0.04927 -0.03918 0.01912 D32 1.55438 0.00151 -0.00470 -0.00919 -0.01363 1.54074 D33 1.16000 -0.00024 -0.00490 -0.00411 -0.00897 1.15103 D34 -2.02908 -0.00061 -0.00664 -0.01030 -0.01691 -2.04599 D35 -0.06355 0.00016 0.00093 0.00744 0.00838 -0.05517 D36 3.07560 0.00007 0.00093 0.00588 0.00684 3.08244 D37 3.12432 0.00048 0.00247 0.01345 0.01589 3.14022 D38 -0.01971 0.00039 0.00247 0.01189 0.01435 -0.00536 D39 -3.06744 0.00006 -0.00060 -0.00573 -0.00628 -3.07372 D40 0.04956 0.00067 0.00135 0.01517 0.01656 0.06612 D41 0.02877 -0.00036 -0.00224 -0.01190 -0.01412 0.01464 D42 -3.13741 0.00025 -0.00028 0.00900 0.00872 -3.12870 D43 -0.00957 -0.00006 -0.00036 -0.00059 -0.00096 -0.01052 D44 3.14141 -0.00004 -0.00063 -0.00160 -0.00226 3.13915 D45 3.12962 -0.00015 -0.00036 -0.00212 -0.00249 3.12713 D46 -0.00259 -0.00012 -0.00064 -0.00314 -0.00379 -0.00638 D47 0.02919 -0.00028 -0.00185 -0.01053 -0.01245 0.01673 D48 -3.11689 0.00048 0.00099 0.01310 0.01411 -3.10278 D49 -3.12191 -0.00031 -0.00160 -0.00951 -0.01116 -3.13307 D50 0.01520 0.00046 0.00124 0.01413 0.01540 0.03060 D51 -0.02002 0.00030 0.00210 0.01045 0.01259 -0.00743 D52 3.13667 -0.00031 -0.00043 -0.00852 -0.00893 3.12774 D53 3.12603 -0.00046 -0.00076 -0.01306 -0.01382 3.11221 D54 -0.00046 -0.00107 -0.00329 -0.03202 -0.03534 -0.03581 D55 -1.42704 -0.00091 -0.00249 -0.02826 -0.03060 -1.45764 D56 1.70988 -0.00011 0.00054 -0.00357 -0.00311 1.70677 D57 -0.00893 -0.00001 -0.00018 0.00068 0.00057 -0.00835 D58 -3.12641 -0.00060 -0.00211 -0.01976 -0.02182 3.13496 D59 3.11779 0.00060 0.00239 0.01937 0.02176 3.13954 D60 0.00030 0.00001 0.00045 -0.00106 -0.00063 -0.00033 D61 0.03017 0.00014 0.01894 -0.00665 0.01235 0.04252 D62 3.10775 0.00118 0.00339 0.02791 0.03128 3.13903 D63 -3.10167 -0.00003 0.01315 -0.00492 0.00848 -3.09319 D64 -0.02409 0.00100 -0.00241 0.02964 0.02741 0.00331 D65 -1.43605 0.00027 0.00354 -0.00474 -0.00089 -1.43694 D66 1.66214 0.00068 0.00378 0.02998 0.03365 1.69579 D67 -1.46429 0.00047 0.00150 0.01760 0.01917 -1.44512 D68 0.01227 -0.00024 -0.00113 -0.01259 -0.01373 -0.00146 D69 -3.12970 -0.00018 -0.00207 -0.01330 -0.01538 3.13811 D70 3.13938 -0.00006 0.00095 -0.00085 0.00010 3.13948 D71 -0.00258 -0.00000 0.00001 -0.00156 -0.00155 -0.00414 D72 3.13127 0.00009 0.00220 0.01094 0.01308 -3.13884 D73 0.00186 0.00009 0.00099 0.00772 0.00866 0.01052 D74 0.00428 -0.00010 0.00010 -0.00094 -0.00087 0.00341 D75 -3.12513 -0.00010 -0.00111 -0.00416 -0.00529 -3.13041 D76 3.11488 0.00056 0.00366 0.01785 0.02140 3.13627 D77 0.02077 -0.00028 -0.00147 -0.00872 -0.01014 0.01063 D78 -0.02708 0.00061 0.00273 0.01714 0.01978 -0.00730 D79 -3.12119 -0.00023 -0.00240 -0.00942 -0.01175 -3.13295 D80 3.10456 0.00098 0.00542 0.03737 0.04286 -3.13576 D81 -0.03913 0.00062 0.00262 0.02073 0.02338 -0.01575 D82 0.01089 0.00018 0.00063 0.01060 0.01115 0.02205 D83 -3.13280 -0.00019 -0.00218 -0.00603 -0.00833 -3.14113 D84 -1.42606 -0.00006 -0.00286 -0.00417 -0.00700 -1.43306 D85 1.71772 0.00032 0.00005 0.01306 0.01306 1.73077 D86 0.04082 -0.00073 -0.00256 -0.02325 -0.02583 0.01500 D87 -3.12233 -0.00038 -0.00057 -0.01049 -0.01104 -3.13337 D88 -3.10287 -0.00109 -0.00536 -0.03991 -0.04524 3.13507 D89 0.01716 -0.00075 -0.00337 -0.02714 -0.03045 -0.01330 D90 1.55734 -0.00054 -0.00381 -0.02337 -0.02743 1.52991 D91 1.16913 -0.00020 -0.00194 -0.00926 -0.01125 1.15788 D92 -2.01983 -0.00052 -0.00365 -0.01880 -0.02247 -2.04230 D93 -0.06382 0.00020 0.00084 0.00468 0.00557 -0.05825 D94 3.07712 0.00020 0.00142 0.00471 0.00620 3.08332 D95 3.12394 0.00047 0.00235 0.01398 0.01628 3.14023 D96 -0.01830 0.00047 0.00292 0.01401 0.01692 -0.00138 D97 -3.06966 -0.00013 -0.00135 -0.00463 -0.00594 -3.07560 D98 0.05031 0.00047 0.00159 0.01328 0.01491 0.06521 D99 0.02656 -0.00047 -0.00298 -0.01397 -0.01691 0.00965 D100 -3.13666 0.00013 -0.00004 0.00394 0.00394 -3.13272 D101 -0.00885 -0.00003 -0.00009 -0.00112 -0.00126 -0.01010 D102 3.13960 -0.00008 -0.00121 -0.00300 -0.00424 3.13536 D103 3.13210 -0.00003 0.00047 -0.00110 -0.00063 3.13147 D104 -0.00263 -0.00008 -0.00065 -0.00298 -0.00361 -0.00624 D105 -3.12177 0.00031 -0.00059 0.00764 0.00711 -3.11466 D106 0.02714 -0.00037 -0.00255 -0.01160 -0.01421 0.01293 D107 0.01287 0.00036 0.00051 0.00956 0.01012 0.02299 D108 -3.12141 -0.00031 -0.00145 -0.00969 -0.01119 -3.13261 D109 3.13015 -0.00031 0.00054 -0.00769 -0.00716 3.12299 D110 0.00552 -0.00096 -0.00137 -0.02801 -0.02940 -0.02388 D111 -0.01875 0.00036 0.00252 0.01155 0.01412 -0.00463 D112 3.13980 -0.00029 0.00061 -0.00878 -0.00812 3.13168 D113 -0.00802 0.00003 0.00014 0.00111 0.00132 -0.00670 D114 -3.12838 -0.00055 -0.00275 -0.01647 -0.01915 3.13566 D115 3.11691 0.00067 0.00211 0.02104 0.02316 3.14007 D116 -0.00345 0.00009 -0.00079 0.00346 0.00269 -0.00076 D117 -0.02421 0.00049 0.00134 0.01376 0.01507 -0.00914 D118 3.10536 0.00051 0.00260 0.01696 0.01948 3.12484 D119 3.13862 0.00013 -0.00081 0.00121 0.00046 3.13909 D120 -0.01500 0.00015 0.00045 0.00441 0.00487 -0.01013 Item Value Threshold Converged? Maximum Force 0.028483 0.000450 NO RMS Force 0.003337 0.000300 NO Maximum Displacement 0.571094 0.001800 NO RMS Displacement 0.072616 0.001200 NO Predicted change in Energy=-5.741900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.550176 -2.196872 -1.006750 2 16 0 4.550607 -1.520081 0.993408 3 6 0 3.960764 0.147585 0.823383 4 6 0 2.612905 0.448795 0.981111 5 9 0 1.722411 -0.530928 1.223318 6 6 0 2.146866 1.763008 0.970467 7 9 0 0.821518 1.956252 0.912826 8 6 0 3.002531 2.784528 0.519790 9 16 0 2.386306 4.424352 0.262340 10 16 0 1.557518 4.299837 -1.674712 11 6 0 -0.109071 3.759637 -1.348012 12 6 0 -1.022268 4.568820 -0.667102 13 9 0 -0.634381 5.756595 -0.187251 14 6 0 -2.334212 4.171054 -0.477866 15 6 0 -2.798386 2.949963 -0.971797 16 6 0 -1.885376 2.135585 -1.645835 17 6 0 -0.565866 2.529887 -1.826251 18 9 0 0.264423 1.705303 -2.472632 19 9 0 -2.266910 0.945679 -2.128562 20 9 0 -3.161578 4.988408 0.184961 21 6 0 4.350456 2.484499 0.343115 22 6 0 4.829886 1.195917 0.515313 23 9 0 6.144159 0.962506 0.328153 24 9 0 5.224570 3.446312 -0.008647 25 16 0 -4.498641 2.457088 -0.783533 26 16 0 -4.501501 1.639637 1.160347 27 6 0 -3.895093 -0.004087 0.840283 28 6 0 -2.545675 -0.316321 1.018920 29 9 0 -1.682040 0.618704 1.433671 30 6 0 -2.069049 -1.595935 0.774997 31 9 0 -0.765479 -1.839171 0.956319 32 6 0 -2.918559 -2.609459 0.331471 33 16 0 -2.310009 -4.255451 0.026152 34 16 0 -1.498351 -4.064764 -1.907407 35 6 0 0.168172 -3.521058 -1.583198 36 6 0 1.096157 -4.347081 -0.943968 37 9 0 0.722380 -5.553123 -0.499981 38 6 0 2.406542 -3.943746 -0.756934 39 6 0 2.854116 -2.700901 -1.210522 40 6 0 1.927349 -1.872173 -1.846186 41 6 0 0.608946 -2.272085 -2.025874 42 9 0 -0.236100 -1.434297 -2.635278 43 9 0 2.292648 -0.664486 -2.292890 44 9 0 3.247616 -4.776197 -0.131057 45 6 0 -4.268794 -2.300671 0.158838 46 6 0 -4.745543 -1.019921 0.403948 47 9 0 -6.046146 -0.774480 0.203363 48 9 0 -5.133791 -3.234504 -0.255552 49 17 0 2.025094 2.168244 3.663791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.111559 0.000000 3 C 3.032041 1.777057 0.000000 4 C 3.834601 2.762483 1.390082 0.000000 5 F 3.967975 3.004991 2.372878 1.345920 0.000000 6 C 5.036460 4.069050 2.433403 1.394439 2.346537 7 F 5.902211 5.098773 3.624105 2.342255 2.663471 8 C 5.435060 4.598968 2.822029 2.412524 3.622969 9 S 7.080503 6.368276 4.591777 4.046360 5.091074 10 S 7.183968 7.067453 5.408998 4.795598 5.635784 11 C 7.570009 7.420934 5.858790 4.878078 5.326820 12 C 8.771663 8.419557 6.826380 5.736349 6.092158 13 F 9.529367 9.012661 7.321046 6.331088 6.861277 14 C 9.392817 9.052867 7.583421 6.360645 6.438856 15 C 8.971761 8.823322 7.534062 6.273098 6.113325 16 C 7.784275 7.858204 6.650303 5.475458 5.325266 17 C 7.013396 7.108517 5.760755 4.724068 4.889241 18 F 5.978583 6.386541 5.191641 4.361482 4.559222 19 F 7.589911 7.893364 6.937928 5.807715 5.415732 20 F 10.607524 10.123824 8.635328 7.388274 7.442755 21 C 4.876192 4.061969 2.417371 2.751402 4.095629 22 C 3.729066 2.771861 1.396166 2.385406 3.624868 23 F 3.782118 3.024104 2.382554 3.627672 4.752212 24 F 5.770315 5.111105 3.629198 4.097013 5.440707 25 S 10.177930 10.043121 8.915016 7.597453 7.187293 26 S 10.067173 9.589178 8.599400 7.215609 6.591843 27 C 8.918655 8.582047 7.857339 6.525257 5.655142 28 C 7.615176 7.197701 6.525886 5.215149 4.278363 29 F 7.261105 6.604099 5.695230 4.322064 3.599471 30 C 6.881126 6.623693 6.277009 5.113130 3.963635 31 F 5.677833 5.325783 5.128572 4.080305 2.823542 32 C 7.598886 7.577159 7.427540 6.353900 5.162779 33 S 7.236489 7.448885 7.703564 6.875825 5.618335 34 S 6.394129 7.174959 7.416403 6.754123 5.715133 35 C 4.613862 5.463383 5.799511 5.320915 4.385553 36 C 4.069102 4.866064 5.615294 5.385804 4.433097 37 F 5.115981 5.757688 6.688535 6.464576 5.402987 38 C 2.776535 3.678977 4.653171 4.728404 4.004593 39 C 1.781064 3.021543 3.670873 3.844740 3.451538 40 C 2.772960 3.881848 3.916733 3.721625 3.356009 41 C 4.071556 5.021780 5.020733 4.523384 3.850803 42 F 5.112931 6.007269 5.663775 4.974046 4.420476 43 F 3.016421 4.078012 3.626738 3.472901 3.564650 44 F 3.019341 3.683001 5.065882 5.379620 4.709872 45 C 8.896269 8.893124 8.611690 7.456103 6.337164 46 C 9.475530 9.328238 8.794247 7.525756 6.537959 47 F 10.759628 10.652289 10.068409 8.779548 7.839012 48 F 9.768327 9.913966 9.762866 8.666449 7.516907 49 Cl 6.873444 5.207005 3.987204 3.240185 3.651445 6 7 8 9 10 6 C 0.000000 7 F 1.340602 0.000000 8 C 1.406690 2.365869 0.000000 9 S 2.764331 2.993862 1.770603 0.000000 10 S 3.712116 3.567834 3.033161 2.110584 0.000000 11 C 3.801463 3.038023 3.757870 3.043351 1.782152 12 C 4.538461 3.566684 4.559761 3.535974 2.782611 13 F 5.002438 4.215735 4.749759 3.331899 3.023095 14 C 5.289274 4.098537 5.603445 4.784909 4.073645 15 C 5.443966 4.200353 5.991897 5.529733 4.614124 16 C 4.821081 3.729099 5.385415 5.208344 4.066735 17 C 3.970977 3.123529 4.278108 4.082466 2.768473 18 F 3.924519 3.440153 4.197208 4.401782 3.006722 19 F 5.454670 4.450807 6.177551 6.282515 5.107113 20 F 6.260975 5.058538 6.554802 5.577021 5.118825 21 C 2.402067 3.613450 1.392169 2.761782 3.894558 22 C 2.779812 4.099163 2.421349 4.056830 5.013873 23 F 4.126950 5.446089 3.636801 5.109811 6.015524 24 F 3.642037 4.738803 2.377953 3.014256 4.117226 25 S 6.908041 5.606475 7.620593 7.236468 6.392729 26 S 6.652222 5.338168 7.617846 7.483511 7.199023 27 C 6.296415 5.108288 7.446899 7.707208 7.387823 28 C 5.132825 4.063721 6.375499 6.882647 6.738008 29 F 4.022998 2.885848 5.241295 5.692663 5.805817 30 C 5.393945 4.581746 6.706304 7.507120 7.342559 31 F 4.632240 4.114084 5.980556 7.046068 7.071496 32 C 6.722002 5.930587 8.011858 8.810270 8.473394 33 S 7.548332 7.012696 8.833350 9.871683 9.541680 34 S 7.452026 7.041885 8.547633 9.584542 8.908369 35 C 6.193367 6.054579 7.226104 8.453146 7.943869 36 C 6.488624 6.576862 7.525736 8.947497 8.689996 37 F 7.597180 7.641764 8.703761 10.143953 9.957824 38 C 5.968114 6.333275 6.874221 8.429970 8.337855 39 C 5.018306 5.507189 5.753776 7.290912 7.134912 40 C 4.603940 4.846838 5.332797 6.656031 6.185458 41 C 5.255971 5.153637 6.146462 7.296382 6.649305 42 F 5.376122 5.020300 6.183985 7.042511 6.084409 43 F 4.069825 4.394212 4.506751 5.695107 5.056388 44 F 6.722068 7.231978 7.592643 9.249146 9.360218 45 C 7.637599 6.678410 8.880411 9.461870 8.993025 46 C 7.454592 6.333145 8.632491 8.973485 8.505835 47 F 8.611198 7.424624 9.728577 9.906441 9.332285 48 F 8.915505 7.985910 10.150352 10.746076 10.176145 49 Cl 2.726360 3.010207 3.349616 4.097604 5.767315 11 12 13 14 15 11 C 0.000000 12 C 1.397263 0.000000 13 F 2.368789 1.338478 0.000000 14 C 2.424391 1.383917 2.342611 0.000000 15 C 2.833641 2.422422 3.629823 1.396599 0.000000 16 C 2.425181 2.761070 4.099289 2.389297 1.396827 17 C 1.396302 2.389388 3.619760 2.763806 2.427077 18 F 2.371614 3.621497 4.737487 4.100235 3.630769 19 F 3.630962 4.100262 5.438635 3.623862 2.374390 20 F 3.630108 2.340665 2.667467 1.338634 2.371762 21 C 4.936929 5.850735 5.986359 6.942858 7.283652 22 C 5.868384 6.857280 7.152034 7.820624 7.967353 23 F 7.052401 8.084164 8.318505 9.100947 9.252511 24 F 5.508157 6.380953 6.300524 7.607930 8.095791 25 S 4.613414 4.069169 5.116132 2.777744 1.780235 26 S 5.484497 4.901505 5.806891 3.713349 3.027143 27 C 5.769594 5.606854 6.698771 4.648190 3.634943 28 C 5.305925 5.387768 6.479831 4.735148 3.833462 29 F 4.480787 4.522385 5.488434 4.086379 3.530902 30 C 6.085296 6.417133 7.552740 5.907465 4.924267 31 F 6.089947 6.615420 7.682487 6.374999 5.548526 32 C 7.160954 7.491379 8.687773 6.853601 5.711403 33 S 8.424612 8.944643 10.153538 8.441600 7.290570 34 S 7.966446 8.735204 10.008221 8.400652 7.195267 35 C 7.289766 8.228153 9.416348 8.164085 7.144816 36 C 8.205772 9.168297 10.278699 9.194744 8.271342 37 F 9.388182 10.272558 11.395101 10.193276 9.215252 38 C 8.125256 9.177614 10.181767 9.402267 8.640641 39 C 7.109003 8.256543 9.205755 8.641719 7.996251 40 C 6.009364 7.181704 8.216607 7.520226 6.808092 41 C 6.112013 7.162757 8.329832 7.250693 6.323826 42 F 5.352582 6.366254 7.606602 6.362112 5.343615 43 F 5.121904 6.404634 7.364203 6.934306 6.381861 44 F 9.252501 10.288274 11.225540 10.551322 9.846549 45 C 7.503413 7.642775 8.845805 6.784631 5.568625 46 C 6.885522 6.800291 7.948103 5.791229 4.630775 47 F 7.629799 7.385656 8.490861 6.220999 5.079411 48 F 8.680973 8.829828 10.054314 7.920187 6.649418 49 Cl 5.674977 5.814277 5.897422 6.337833 6.735408 16 17 18 19 20 16 C 0.000000 17 C 1.388932 0.000000 18 F 2.343155 1.336835 0.000000 19 F 1.339578 2.344069 2.665157 0.000000 20 F 3.622030 4.102075 5.438664 4.743045 0.000000 21 C 6.554637 5.373866 5.023071 7.229570 7.919926 22 C 7.116761 6.031297 5.480031 7.577414 8.851871 23 F 8.351418 7.219597 6.554955 8.762523 10.140273 24 F 7.412808 6.137806 5.805634 8.177375 8.528951 25 S 2.770574 4.069309 5.109307 3.012322 3.022135 26 S 3.868427 5.020114 5.993070 4.036322 3.736448 27 C 3.846809 4.961369 5.585606 3.516685 5.088467 28 C 3.680863 4.485036 4.916762 3.402498 5.405088 29 F 3.438841 3.940249 4.497624 3.624705 4.779396 30 C 4.451786 5.103769 5.185591 3.863884 6.700398 31 F 4.880989 5.183745 5.038025 4.418842 7.276821 32 C 5.243343 6.050108 6.050747 4.372117 7.603164 33 S 6.619758 7.246672 6.957170 5.629956 9.284359 34 S 6.217921 6.660746 6.059746 5.073868 9.439505 35 C 6.018189 6.100150 5.302378 5.116521 9.307236 36 C 7.169875 7.129757 6.297614 6.381754 10.322507 37 F 8.199366 8.291780 7.535637 7.336385 11.255139 38 C 7.494596 7.203234 6.280450 6.901376 10.567616 39 C 6.785564 6.279852 5.264415 6.353365 9.862120 40 C 5.535263 5.059116 3.994507 5.060813 8.780108 41 C 5.078742 4.947622 4.017200 4.316838 8.474632 42 F 4.055017 4.059313 3.183404 3.169422 7.600218 43 F 5.070992 4.311945 3.124404 4.838305 8.236718 44 F 8.741561 8.413988 7.509477 8.193893 11.684397 45 C 5.349569 6.402073 6.597159 4.447305 7.372739 46 C 4.726455 5.919850 6.387591 4.052260 6.217469 47 F 5.403703 6.713541 7.289276 4.762293 6.444529 48 F 6.428292 7.520721 7.645774 5.403805 8.467583 49 Cl 6.594313 6.081482 6.400778 7.312134 6.852529 21 22 23 24 25 21 C 0.000000 22 C 1.385621 0.000000 23 F 2.352457 1.347896 0.000000 24 F 1.346438 2.344053 2.669901 0.000000 25 S 8.920572 9.502577 10.804573 9.804072 0.000000 26 S 8.929659 9.364173 10.699585 9.961279 2.108768 27 C 8.627243 8.813108 10.098671 9.787450 3.009722 28 C 7.473816 7.545819 8.810549 8.694251 3.841186 29 F 6.407926 6.601647 7.911369 7.601112 4.028509 30 C 7.618826 7.446958 8.614063 8.901417 4.975833 31 F 6.726287 6.380781 7.482452 8.046625 5.951589 32 C 8.876211 8.634413 9.741242 10.153747 5.423079 33 S 9.480991 8.996377 9.939378 10.774425 7.106608 34 S 9.064559 8.578515 9.416960 10.257642 7.266319 35 C 7.567622 6.955946 7.711552 8.751607 7.626063 36 C 7.675775 6.840692 7.435881 8.868799 8.810460 37 F 8.858731 7.965675 8.516743 10.074768 9.565716 38 C 6.805237 5.823002 6.262468 7.944443 9.415569 39 C 5.616154 4.697592 5.158726 6.697147 8.991674 40 C 5.444729 4.838862 5.526721 6.521848 7.820810 41 C 6.498930 6.025032 6.829539 7.620581 7.070779 42 F 6.727873 6.519852 7.431977 7.780645 6.061443 43 F 4.593387 4.217189 4.934684 5.541894 7.625220 44 F 7.359266 6.211885 6.444652 8.457717 10.618410 45 C 9.860186 9.753931 10.913596 11.098640 4.855631 46 C 9.747915 9.829099 11.068937 10.932548 3.682480 47 F 10.896320 11.057479 12.314066 12.036987 3.716418 48 F 11.091273 10.931502 12.047729 12.328419 5.751208 49 Cl 4.066228 4.327261 5.435713 5.035564 7.900711 26 27 28 29 30 26 S 0.000000 27 C 1.781011 0.000000 28 C 2.769662 1.396543 0.000000 29 F 3.011041 2.374359 1.338714 0.000000 30 C 4.066231 2.423361 1.387112 2.342701 0.000000 31 F 5.108971 3.629805 2.343520 2.666289 1.338408 32 C 4.609507 2.828511 2.422831 3.628341 1.394852 33 S 6.390704 4.609707 4.069136 5.112029 2.773420 34 S 7.139343 5.457406 4.869405 5.755990 3.690001 35 C 7.481020 5.895122 4.940275 5.446321 3.777875 36 C 8.461838 6.852571 5.776062 6.166892 4.532348 37 F 9.043307 7.342286 6.356991 6.900122 5.007692 38 C 9.086869 7.601488 6.390330 6.506243 5.281094 39 C 8.863768 7.551850 6.309863 6.211944 5.422250 40 C 7.918469 6.678899 5.535110 5.476277 4.787285 41 C 7.181242 5.800434 4.800772 5.057047 3.933664 42 F 6.484558 5.245308 4.465106 4.781412 3.875024 43 F 7.962053 6.967140 5.873557 5.597497 5.413310 44 F 10.142951 8.644931 7.401024 7.473609 6.261145 45 C 4.072247 2.424524 2.765235 4.103564 2.390645 46 C 2.775778 1.394837 2.390118 3.623599 2.762804 47 F 3.021540 2.371961 3.623305 4.743420 4.101079 48 F 5.114861 3.629163 4.103464 5.441991 3.624857 49 Cl 7.010214 6.909402 5.836123 4.595362 6.267071 31 32 33 34 35 31 F 0.000000 32 C 2.370554 0.000000 33 S 3.014828 1.781247 0.000000 34 S 3.700174 3.024480 2.105660 0.000000 35 C 3.185843 3.744980 3.044786 1.782701 0.000000 36 C 3.656007 4.556755 3.542809 2.781975 1.397171 37 F 4.257695 4.755302 3.340082 3.021209 2.368500 38 C 4.174469 5.596574 4.791267 4.072643 2.423155 39 C 4.305723 5.975774 5.533008 4.614081 2.832992 40 C 3.886701 5.363636 5.209689 4.067754 2.425425 41 C 3.312089 4.256076 4.082261 2.769193 1.396488 42 F 3.652908 4.168716 4.398093 3.007064 2.371683 43 F 4.614042 6.150355 6.281516 5.107070 3.630023 44 F 5.090525 6.552129 5.584182 5.117202 3.628645 45 C 3.622454 1.395811 2.770489 3.880303 4.920437 46 C 4.100877 2.422758 4.067334 5.015744 5.860804 47 F 5.439296 3.628410 5.109528 5.996979 7.025185 48 F 4.743178 2.375402 3.015864 4.078528 5.473168 49 Cl 5.583644 7.640059 8.560922 9.072117 7.959096 36 37 38 39 40 36 C 0.000000 37 F 1.338421 0.000000 38 C 1.383752 2.343613 0.000000 39 C 2.423093 3.631025 1.396685 0.000000 40 C 2.762254 4.100440 2.389040 1.396337 0.000000 41 C 2.390294 3.620281 2.763334 2.426824 1.389390 42 F 3.622120 4.737395 4.099886 3.630930 2.344123 43 F 4.100328 5.438662 3.622938 2.373553 1.338468 44 F 2.339603 2.667684 1.338694 2.372117 3.621895 45 C 5.846937 5.993688 6.935304 7.264377 6.526554 46 C 6.856554 7.159971 7.813368 7.949027 7.093442 47 F 8.067982 8.315230 9.078235 9.215467 8.305552 48 F 6.365846 6.303212 7.590193 8.062467 7.365172 49 Cl 8.033917 8.868685 7.552797 6.939364 6.833328 41 42 43 44 45 41 C 0.000000 42 F 1.336923 0.000000 43 F 2.343187 2.665408 0.000000 44 F 4.101645 5.438354 4.742537 0.000000 45 C 5.344729 4.981999 7.193093 7.918882 0.000000 46 C 6.011863 5.453777 7.545555 8.847962 1.388412 47 F 7.176528 6.499990 8.705105 10.124208 2.343122 48 F 6.085994 5.735088 8.118358 8.522928 1.338650 49 Cl 7.354882 7.600630 6.601363 8.007540 8.477554 46 47 48 49 46 C 0.000000 47 F 1.338672 0.000000 48 F 2.343087 2.663590 0.000000 49 Cl 8.162873 9.261701 9.787777 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.858150 3.249483 -0.776411 2 16 0 -4.082505 2.443933 1.162515 3 6 0 -3.815937 0.709923 0.879525 4 6 0 -2.559766 0.141481 1.056261 5 9 0 -1.510395 0.909080 1.404274 6 6 0 -2.354318 -1.234104 0.956178 7 9 0 -1.089375 -1.677088 0.926200 8 6 0 -3.367740 -2.034408 0.398266 9 16 0 -3.065855 -3.740044 0.031241 10 16 0 -2.138279 -3.640582 -1.861977 11 6 0 -0.416316 -3.460129 -1.439669 12 6 0 0.291733 -4.478399 -0.796133 13 9 0 -0.338808 -5.599225 -0.425063 14 6 0 1.645200 -4.358353 -0.533568 15 6 0 2.357576 -3.218781 -0.913550 16 6 0 1.650383 -2.195960 -1.549820 17 6 0 0.289747 -2.311778 -1.803567 18 9 0 -0.335699 -1.297066 -2.408798 19 9 0 2.275239 -1.071606 -1.923790 20 9 0 2.268391 -5.366603 0.088529 21 6 0 -4.623310 -1.465748 0.202557 22 6 0 -4.854407 -0.124225 0.461126 23 9 0 -6.089264 0.373468 0.250760 24 9 0 -5.648031 -2.211152 -0.252653 25 16 0 4.109991 -3.081242 -0.631842 26 16 0 4.177947 -2.421685 1.369974 27 6 0 3.913631 -0.672690 1.162244 28 6 0 2.642203 -0.117306 1.321459 29 9 0 1.596792 -0.893569 1.632401 30 6 0 2.431734 1.244769 1.164820 31 9 0 1.191899 1.723538 1.322703 32 6 0 3.479701 2.102639 0.830997 33 16 0 3.213027 3.853212 0.638069 34 16 0 2.471846 3.963529 -1.329743 35 6 0 0.718621 3.732910 -1.103822 36 6 0 -0.062869 4.675768 -0.431231 37 9 0 0.513833 5.750894 0.119124 38 6 0 -1.433596 4.522960 -0.319308 39 6 0 -2.089245 3.426892 -0.884540 40 6 0 -1.309636 2.481369 -1.553833 41 6 0 0.067949 2.628740 -1.658451 42 9 0 0.764471 1.688383 -2.304942 43 9 0 -1.878214 1.403178 -2.106752 44 9 0 -2.128024 5.456140 0.343298 45 6 0 4.752308 1.550035 0.678064 46 6 0 4.962624 0.186740 0.835800 47 9 0 6.200035 -0.292225 0.658453 48 9 0 5.798810 2.324841 0.367432 49 17 0 -2.439465 -1.847567 3.611259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0534258 0.0487104 0.0304246 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9832.8797189778 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9832.7022215298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.54D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 9.39D-07 NBFU= 1142 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999716 -0.002059 -0.003506 0.023483 Ang= -2.73 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 78796875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 5117. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 5117 5037. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 5117. Iteration 1 A^-1*A deviation from orthogonality is 4.95D-15 for 2417 1269. Error on total polarization charges = 0.03059 SCF Done: E(RB3LYP) = -6158.90589707 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000646527 -0.000662268 -0.003108658 2 16 0.000213773 0.000107292 0.003655547 3 6 0.000111148 -0.000913336 -0.001880469 4 6 -0.005295524 0.001310600 0.009010319 5 9 0.003357879 0.002191989 -0.000369004 6 6 0.004369310 -0.004781863 -0.032717234 7 9 0.001165542 0.000584047 0.005936776 8 6 -0.005528873 -0.003733835 0.005432868 9 16 0.001329537 0.002701145 0.003771262 10 16 -0.001866652 -0.001374989 -0.001969739 11 6 -0.001220564 -0.000425856 -0.000191689 12 6 0.001088698 -0.001197413 -0.001159528 13 9 -0.000091767 0.000778114 0.000220075 14 6 -0.000155542 -0.000201685 -0.000127155 15 6 0.001075319 -0.001525199 0.000290655 16 6 0.000543596 0.001180747 0.000214664 17 6 -0.001392043 0.002007055 0.000350621 18 9 0.000582231 -0.000429482 -0.000138013 19 9 -0.000091614 0.000086742 0.000362483 20 9 -0.000162549 0.000020682 0.000128756 21 6 0.005707456 0.000294527 0.001884087 22 6 0.002714516 0.001914671 -0.002139700 23 9 -0.004236686 0.000620201 0.001015152 24 9 -0.002276495 -0.001615781 -0.000038089 25 16 0.000352133 0.001702755 -0.003608888 26 16 0.000501897 -0.001665634 0.003356111 27 6 0.000617691 0.000550016 -0.000880644 28 6 0.000651756 -0.000542813 0.000927093 29 9 -0.001357533 -0.000609021 -0.000511568 30 6 -0.000005171 0.001689075 0.000380912 31 9 -0.001061347 -0.000363303 -0.000191817 32 6 -0.000225639 -0.000587345 -0.001028674 33 16 -0.001075619 -0.000112516 0.003634223 34 16 0.002064110 0.001142958 -0.002864425 35 6 0.000658058 0.000500401 0.000168558 36 6 -0.000915726 0.001301202 -0.000853534 37 9 0.000183387 -0.000668698 0.000119868 38 6 -0.000000542 -0.000015005 0.000080998 39 6 -0.001066371 0.001192320 0.000245447 40 6 -0.000365035 -0.001391443 0.000108555 41 6 0.001017774 -0.001835478 0.000598569 42 9 -0.000470478 0.000392356 -0.000284982 43 9 0.000141957 0.000141750 0.000325029 44 9 0.000223358 0.000073695 0.000068560 45 6 -0.000379275 0.001981271 0.000271165 46 6 0.000225150 -0.002123911 0.000124752 47 9 0.000452479 0.000206881 0.000146461 48 9 0.000707255 0.000228473 -0.000282119 49 17 -0.000168440 0.001875908 0.011516364 ------------------------------------------------------------------- Cartesian Forces: Max 0.032717234 RMS 0.003439505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011663413 RMS 0.001364042 Search for a local minimum. Step number 4 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.18D-02 DEPred=-5.74D-03 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 8.4853D-01 1.6183D+00 Trust test= 2.06D+00 RLast= 5.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.00752 0.00773 0.00877 0.00905 Eigenvalues --- 0.00971 0.01515 0.01560 0.01906 0.01972 Eigenvalues --- 0.02001 0.02013 0.02067 0.02098 0.02107 Eigenvalues --- 0.02159 0.02201 0.02273 0.02295 0.02305 Eigenvalues --- 0.02316 0.02328 0.02330 0.02345 0.02366 Eigenvalues --- 0.02379 0.02388 0.02393 0.02401 0.02406 Eigenvalues --- 0.02418 0.02423 0.02430 0.02435 0.02439 Eigenvalues --- 0.02452 0.02453 0.02454 0.02481 0.02505 Eigenvalues --- 0.02517 0.04388 0.06458 0.08804 0.09406 Eigenvalues --- 0.11272 0.11810 0.12444 0.16590 0.16815 Eigenvalues --- 0.17464 0.23031 0.24708 0.24863 0.24907 Eigenvalues --- 0.24966 0.24971 0.24973 0.24978 0.24989 Eigenvalues --- 0.24992 0.24993 0.24996 0.24997 0.24997 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25198 0.25996 0.27655 Eigenvalues --- 0.27813 0.28768 0.28958 0.29099 0.29595 Eigenvalues --- 0.29808 0.29821 0.29899 0.30105 0.30154 Eigenvalues --- 0.30244 0.43127 0.43239 0.43802 0.44028 Eigenvalues --- 0.44144 0.44494 0.44802 0.45296 0.46684 Eigenvalues --- 0.47428 0.47957 0.48304 0.48339 0.49027 Eigenvalues --- 0.49220 0.49655 0.49966 0.50086 0.50144 Eigenvalues --- 0.50303 0.50749 0.50965 0.52601 0.52913 Eigenvalues --- 0.54021 0.54205 0.54784 0.54992 0.55648 Eigenvalues --- 0.55795 0.56470 0.56527 0.56815 0.56865 Eigenvalues --- 0.56991 0.57276 0.57829 0.57900 0.59597 Eigenvalues --- 0.60233 RFO step: Lambda=-6.31279516D-03 EMin= 6.55094442D-03 Quartic linear search produced a step of 0.41061. Iteration 1 RMS(Cart)= 0.17073224 RMS(Int)= 0.00965795 Iteration 2 RMS(Cart)= 0.01212536 RMS(Int)= 0.00040143 Iteration 3 RMS(Cart)= 0.00005161 RMS(Int)= 0.00040107 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99027 0.00248 0.01848 0.01402 0.03235 4.02262 R2 3.36572 -0.00051 0.00385 0.00034 0.00422 3.36995 R3 3.35815 0.00011 0.00501 0.00140 0.00642 3.36458 R4 2.62687 0.00003 -0.00756 0.00335 -0.00438 2.62250 R5 2.63837 0.00065 -0.00457 0.00523 0.00056 2.63893 R6 2.54342 -0.00388 -0.00428 -0.00611 -0.01039 2.53303 R7 2.63511 -0.00386 -0.00558 -0.00410 -0.00969 2.62542 R8 2.53337 -0.00132 -0.00571 0.00105 -0.00466 2.52871 R9 2.65826 -0.00527 -0.02292 -0.00445 -0.02716 2.63109 R10 5.15207 0.01166 0.17221 0.17162 0.34383 5.49590 R11 3.34595 0.00187 -0.00481 0.00993 0.00513 3.35109 R12 2.63082 0.00176 -0.00019 0.00655 0.00645 2.63727 R13 3.98843 0.00277 0.01662 0.01574 0.03249 4.02092 R14 3.36778 -0.00107 -0.00063 -0.00243 -0.00313 3.36465 R15 2.64044 -0.00127 -0.00176 -0.00035 -0.00207 2.63837 R16 2.63863 -0.00190 -0.00094 -0.00196 -0.00303 2.63559 R17 2.52936 0.00074 -0.00177 0.00180 0.00003 2.52939 R18 2.61522 -0.00012 -0.00049 0.00214 0.00184 2.61706 R19 2.63919 -0.00047 -0.00391 0.00114 -0.00261 2.63658 R20 2.52965 0.00018 -0.00509 0.00012 -0.00497 2.52469 R21 2.63962 -0.00165 -0.00066 -0.00152 -0.00232 2.63730 R22 3.36416 -0.00078 0.00404 -0.00108 0.00290 3.36706 R23 2.62470 -0.00157 -0.00039 -0.00179 -0.00244 2.62226 R24 2.53144 -0.00018 -0.00472 -0.00028 -0.00500 2.52643 R25 2.52625 0.00069 -0.00205 0.00175 -0.00030 2.52595 R26 2.61845 -0.00214 -0.00192 0.00016 -0.00177 2.61668 R27 2.54440 -0.00262 -0.00461 -0.00356 -0.00817 2.53623 R28 2.54715 -0.00438 -0.00620 -0.00822 -0.01442 2.53274 R29 3.98499 0.00326 0.01980 0.01637 0.03602 4.02101 R30 3.36562 -0.00064 0.00381 -0.00065 0.00320 3.36882 R31 2.63908 -0.00109 -0.00387 -0.00081 -0.00478 2.63431 R32 2.63586 -0.00024 -0.00326 0.00122 -0.00194 2.63392 R33 2.52980 -0.00146 -0.00182 -0.00253 -0.00435 2.52546 R34 2.62126 -0.00128 0.00067 -0.00053 -0.00001 2.62125 R35 2.52922 -0.00099 0.00030 -0.00113 -0.00082 2.52840 R36 2.63589 -0.00022 -0.00369 0.00053 -0.00322 2.63267 R37 3.36607 -0.00031 -0.00230 -0.00042 -0.00269 3.36338 R38 2.63770 -0.00067 -0.00272 0.00121 -0.00142 2.63628 R39 3.97912 0.00309 0.01706 0.01629 0.03351 4.01264 R40 3.36882 -0.00110 -0.00046 -0.00246 -0.00290 3.36591 R41 2.64027 -0.00093 -0.00139 0.00050 -0.00088 2.63939 R42 2.63898 -0.00184 -0.00081 -0.00181 -0.00267 2.63631 R43 2.52925 0.00059 -0.00191 0.00149 -0.00042 2.52882 R44 2.61491 -0.00008 -0.00045 0.00223 0.00191 2.61682 R45 2.63935 -0.00044 -0.00393 0.00124 -0.00256 2.63679 R46 2.52977 0.00013 -0.00493 -0.00005 -0.00498 2.52478 R47 2.63869 -0.00155 -0.00127 -0.00109 -0.00242 2.63627 R48 2.62557 -0.00134 -0.00050 -0.00104 -0.00164 2.62393 R49 2.52934 0.00006 -0.00459 0.00011 -0.00448 2.52486 R50 2.52642 0.00067 -0.00211 0.00175 -0.00036 2.52606 R51 2.62372 -0.00193 0.00102 -0.00069 0.00051 2.62423 R52 2.52968 -0.00053 -0.00290 -0.00046 -0.00337 2.52631 R53 2.52972 -0.00042 -0.00433 -0.00057 -0.00490 2.52483 A1 1.77141 0.00162 -0.00622 0.00622 -0.00174 1.76967 A2 1.78246 -0.00272 -0.01191 -0.01293 -0.02645 1.75601 A3 2.11102 -0.00052 0.00012 -0.00557 -0.00584 2.10518 A4 2.11663 0.00095 -0.00069 0.00380 0.00318 2.11981 A5 2.05549 -0.00042 0.00089 0.00193 0.00252 2.05800 A6 2.09927 -0.00086 0.00023 -0.00207 -0.00209 2.09718 A7 2.12635 -0.00088 -0.00084 -0.00474 -0.00538 2.12097 A8 2.05589 0.00176 -0.00000 0.00764 0.00738 2.06327 A9 2.05623 -0.00081 -0.00281 0.00996 0.00500 2.06123 A10 2.07551 0.00307 0.00200 0.01743 0.01830 2.09381 A11 1.71881 -0.00203 0.00380 -0.04331 -0.03997 1.67884 A12 2.07477 0.00015 -0.01082 0.01975 0.00698 2.08175 A13 1.54769 -0.00131 -0.00897 -0.04734 -0.05583 1.49186 A14 1.80877 -0.00275 0.03499 -0.02370 0.01148 1.82025 A15 2.10300 0.00203 -0.00243 0.00926 0.00548 2.10848 A16 2.06361 -0.00056 0.00005 -0.00254 -0.00256 2.06105 A17 2.11544 -0.00149 0.00192 -0.00829 -0.00662 2.10881 A18 1.78797 -0.00104 -0.00992 -0.00076 -0.01077 1.77720 A19 1.78939 0.00182 -0.00882 0.01452 0.00657 1.79596 A20 2.12348 0.00020 -0.00312 0.00298 0.00062 2.12410 A21 2.10610 -0.00068 0.00302 -0.00477 -0.00253 2.10358 A22 2.05233 0.00047 -0.00004 0.00159 0.00154 2.05387 A23 2.09350 0.00058 -0.00183 0.00252 0.00076 2.09426 A24 2.11736 -0.00044 0.00180 -0.00143 0.00022 2.11758 A25 2.07232 -0.00014 0.00003 -0.00110 -0.00099 2.07133 A26 2.11533 -0.00042 -0.00368 -0.00150 -0.00521 2.11011 A27 2.06933 0.00033 0.00053 0.00087 0.00141 2.07074 A28 2.09850 0.00009 0.00315 0.00061 0.00378 2.10228 A29 2.05237 0.00020 0.00496 0.00161 0.00650 2.05887 A30 2.12010 -0.00004 -0.00226 0.00067 -0.00128 2.11882 A31 2.11050 -0.00017 -0.00278 -0.00267 -0.00622 2.10428 A32 2.11546 0.00002 -0.00321 -0.00072 -0.00386 2.11160 A33 2.10088 -0.00030 0.00316 -0.00075 0.00231 2.10318 A34 2.06683 0.00027 0.00008 0.00147 0.00145 2.06828 A35 2.11336 0.00017 0.00035 0.00054 0.00093 2.11429 A36 2.10095 -0.00025 -0.00070 -0.00089 -0.00172 2.09922 A37 2.06888 0.00009 0.00045 0.00036 0.00068 2.06955 A38 2.11724 -0.00069 0.00034 -0.00268 -0.00235 2.11490 A39 2.10340 -0.00043 0.00232 -0.00182 0.00045 2.10385 A40 2.06253 0.00111 -0.00264 0.00440 0.00170 2.06422 A41 2.10634 0.00013 -0.00507 0.00400 -0.00149 2.10485 A42 2.10318 -0.00030 0.00400 -0.00191 0.00193 2.10512 A43 2.07277 0.00022 0.00143 -0.00083 0.00043 2.07320 A44 1.77839 0.00054 -0.00578 0.00084 -0.00636 1.77202 A45 1.76363 -0.00086 -0.00644 -0.00354 -0.01073 1.75290 A46 2.10872 -0.00045 -0.00145 -0.00350 -0.00546 2.10326 A47 2.11854 0.00034 -0.00306 0.00257 -0.00004 2.11850 A48 2.05593 0.00010 0.00455 0.00093 0.00542 2.06135 A49 2.10230 -0.00071 0.00351 -0.00283 0.00063 2.10292 A50 2.11270 -0.00006 -0.00327 -0.00016 -0.00333 2.10937 A51 2.06818 0.00076 -0.00025 0.00300 0.00270 2.07089 A52 2.06974 0.00067 -0.00274 0.00273 -0.00019 2.06955 A53 2.11408 0.00004 0.00045 0.00045 0.00090 2.11499 A54 2.09926 -0.00071 0.00265 -0.00308 -0.00061 2.09864 A55 2.11516 0.00039 0.00063 0.00020 0.00014 2.11530 A56 2.05751 -0.00027 0.00184 -0.00092 0.00082 2.05833 A57 2.11030 -0.00013 -0.00255 0.00037 -0.00176 2.10855 A58 1.77768 -0.00047 -0.00510 0.00323 -0.00089 1.77678 A59 1.79360 0.00140 -0.00694 0.01217 0.00575 1.79935 A60 2.12210 0.00042 -0.00272 0.00367 0.00137 2.12347 A61 2.10620 -0.00075 0.00259 -0.00529 -0.00326 2.10293 A62 2.05347 0.00031 -0.00007 0.00070 0.00052 2.05399 A63 2.09326 0.00054 -0.00149 0.00206 0.00057 2.09383 A64 2.11588 -0.00027 0.00175 -0.00047 0.00121 2.11709 A65 2.07404 -0.00027 -0.00025 -0.00159 -0.00183 2.07221 A66 2.11641 -0.00047 -0.00398 -0.00169 -0.00561 2.11079 A67 2.06793 0.00050 0.00090 0.00158 0.00243 2.07036 A68 2.09884 -0.00003 0.00308 0.00007 0.00309 2.10193 A69 2.11745 0.00025 -0.00201 0.00228 0.00018 2.11763 A70 2.11316 -0.00042 -0.00344 -0.00367 -0.00752 2.10564 A71 2.05249 0.00016 0.00542 0.00105 0.00633 2.05883 A72 2.11513 0.00014 -0.00327 -0.00006 -0.00327 2.11186 A73 2.10169 -0.00034 0.00239 -0.00062 0.00169 2.10337 A74 2.06636 0.00021 0.00093 0.00071 0.00155 2.06791 A75 2.11290 0.00014 0.00032 0.00043 0.00083 2.11373 A76 2.10070 -0.00014 -0.00025 -0.00053 -0.00087 2.09983 A77 2.06959 0.00000 0.00001 0.00010 0.00003 2.06962 A78 2.11111 0.00028 -0.00085 0.00102 0.00008 2.11119 A79 2.10486 -0.00062 0.00268 -0.00200 0.00069 2.10555 A80 2.06720 0.00035 -0.00175 0.00097 -0.00076 2.06644 A81 2.11492 -0.00010 -0.00247 -0.00126 -0.00381 2.11112 A82 2.10101 -0.00033 0.00354 -0.00088 0.00269 2.10370 A83 2.06723 0.00042 -0.00105 0.00209 0.00107 2.06829 D1 -1.46275 0.00091 -0.00788 0.11900 0.11118 -1.35157 D2 -1.41979 -0.00018 -0.00394 -0.02982 -0.03422 -1.45401 D3 1.73629 0.00047 0.00515 -0.00167 0.00254 1.73883 D4 1.65280 0.00115 0.00802 0.04858 0.05562 1.70842 D5 -1.47818 0.00033 -0.00610 0.03006 0.02330 -1.45487 D6 -0.03823 0.00053 -0.00577 0.00999 0.00438 -0.03385 D7 3.03983 0.00100 -0.02317 0.02589 0.00295 3.04279 D8 3.09311 0.00133 0.00783 0.02790 0.03559 3.12869 D9 -0.11201 0.00180 -0.00957 0.04379 0.03416 -0.07786 D10 3.10504 0.00155 0.01292 0.03076 0.04340 -3.13475 D11 0.00932 0.00017 0.00511 -0.00167 0.00327 0.01259 D12 -0.02627 0.00075 -0.00075 0.01285 0.01197 -0.01429 D13 -3.12198 -0.00062 -0.00855 -0.01958 -0.02815 3.13305 D14 2.95825 0.00294 -0.01924 0.05080 0.03157 2.98982 D15 0.23147 -0.00326 0.01659 -0.07489 -0.05856 0.17291 D16 -1.70187 0.00021 -0.02796 -0.02483 -0.05270 -1.75457 D17 -0.24536 0.00331 -0.03622 0.06599 0.02985 -0.21551 D18 -2.97213 -0.00289 -0.00039 -0.05970 -0.06028 -3.03242 D19 1.37771 0.00058 -0.04494 -0.00964 -0.05443 1.32328 D20 2.98405 0.00330 0.00702 0.08524 0.09252 3.07657 D21 -0.20814 0.00264 -0.01188 0.05000 0.03834 -0.16981 D22 0.26170 -0.00276 0.04166 -0.03945 0.00177 0.26347 D23 -2.93049 -0.00342 0.02275 -0.07469 -0.05242 -2.98291 D24 -1.41592 0.00034 0.03430 0.02426 0.05904 -1.35688 D25 1.67508 -0.00032 0.01540 -0.01098 0.00485 1.67993 D26 -1.45526 -0.00079 -0.00229 -0.10934 -0.11241 -1.56766 D27 1.73845 -0.00015 0.01719 -0.07323 -0.05686 1.68159 D28 0.07612 -0.00073 0.00137 0.00221 0.00392 0.08003 D29 -3.07149 -0.00092 0.00297 -0.01603 -0.01301 -3.08450 D30 -3.11645 -0.00129 -0.01769 -0.03275 -0.04991 3.11682 D31 0.01912 -0.00148 -0.01609 -0.05100 -0.06684 -0.04772 D32 1.54074 0.00160 -0.00560 0.10326 0.09605 1.63679 D33 1.15103 0.00032 -0.00368 0.01877 0.01487 1.16589 D34 -2.04599 0.00024 -0.00695 0.01451 0.00740 -2.03860 D35 -0.05517 0.00008 0.00344 0.00397 0.00742 -0.04774 D36 3.08244 -0.00002 0.00281 0.00154 0.00443 3.08688 D37 3.14022 0.00019 0.00653 0.00830 0.01481 -3.12815 D38 -0.00536 0.00009 0.00589 0.00586 0.01182 0.00646 D39 -3.07372 -0.00005 -0.00258 -0.00297 -0.00563 -3.07935 D40 0.06612 0.00017 0.00680 0.00628 0.01302 0.07914 D41 0.01464 -0.00014 -0.00580 -0.00700 -0.01282 0.00182 D42 -3.12870 0.00008 0.00358 0.00225 0.00582 -3.12288 D43 -0.01052 -0.00001 -0.00039 -0.00144 -0.00189 -0.01241 D44 3.13915 0.00010 -0.00093 0.00227 0.00125 3.14040 D45 3.12713 -0.00011 -0.00102 -0.00384 -0.00484 3.12229 D46 -0.00638 0.00000 -0.00156 -0.00013 -0.00170 -0.00808 D47 0.01673 -0.00002 -0.00511 -0.00193 -0.00710 0.00963 D48 -3.10278 0.00047 0.00579 0.01802 0.02368 -3.07910 D49 -3.13307 -0.00013 -0.00458 -0.00571 -0.01031 3.13980 D50 0.03060 0.00036 0.00632 0.01425 0.02047 0.05107 D51 -0.00743 -0.00003 0.00517 0.00076 0.00603 -0.00139 D52 3.12774 -0.00003 -0.00367 -0.00065 -0.00437 3.12337 D53 3.11221 -0.00052 -0.00567 -0.01904 -0.02442 3.08780 D54 -0.03581 -0.00052 -0.01451 -0.02045 -0.03482 -0.07062 D55 -1.45764 -0.00032 -0.01256 -0.02399 -0.03660 -1.49424 D56 1.70677 0.00018 -0.00128 -0.00342 -0.00519 1.70158 D57 -0.00835 0.00011 0.00024 0.00381 0.00403 -0.00432 D58 3.13496 -0.00010 -0.00896 -0.00526 -0.01430 3.12065 D59 3.13954 0.00011 0.00893 0.00520 0.01422 -3.12942 D60 -0.00033 -0.00010 -0.00026 -0.00387 -0.00411 -0.00444 D61 0.04252 -0.00124 0.00507 -0.03559 -0.03059 0.01193 D62 3.13903 0.00010 0.01284 -0.00375 0.00885 -3.13531 D63 -3.09319 -0.00106 0.00348 -0.01774 -0.01403 -3.10722 D64 0.00331 0.00028 0.01125 0.01410 0.02541 0.02873 D65 -1.43694 0.00074 -0.00037 0.08904 0.08955 -1.34739 D66 1.69579 0.00100 0.01382 0.05843 0.07167 1.76746 D67 -1.44512 0.00084 0.00787 0.04971 0.05718 -1.38794 D68 -0.00146 -0.00008 -0.00564 -0.00382 -0.00940 -0.01086 D69 3.13811 -0.00004 -0.00632 -0.00149 -0.00768 3.13043 D70 3.13948 0.00008 0.00004 0.00459 0.00462 -3.13909 D71 -0.00414 0.00012 -0.00064 0.00693 0.00634 0.00220 D72 -3.13884 -0.00009 0.00537 -0.00110 0.00427 -3.13457 D73 0.01052 0.00014 0.00356 0.00648 0.00997 0.02049 D74 0.00341 -0.00025 -0.00036 -0.00956 -0.00988 -0.00647 D75 -3.13041 -0.00002 -0.00217 -0.00198 -0.00417 -3.13459 D76 3.13627 0.00011 0.00879 0.00509 0.01384 -3.13307 D77 0.01063 -0.00000 -0.00416 -0.00257 -0.00679 0.00383 D78 -0.00730 0.00014 0.00812 0.00737 0.01553 0.00823 D79 -3.13295 0.00004 -0.00483 -0.00029 -0.00511 -3.13805 D80 -3.13576 0.00026 0.01760 0.01869 0.03647 -3.09929 D81 -0.01575 0.00001 0.00960 0.00059 0.01024 -0.00551 D82 0.02205 0.00014 0.00458 0.01084 0.01549 0.03754 D83 -3.14113 -0.00011 -0.00342 -0.00726 -0.01074 3.13131 D84 -1.43306 -0.00072 -0.00287 -0.10777 -0.11114 -1.54420 D85 1.73077 -0.00046 0.00536 -0.08911 -0.08419 1.64658 D86 0.01500 -0.00013 -0.01060 -0.00319 -0.01376 0.00123 D87 -3.13337 -0.00018 -0.00453 -0.00574 -0.01027 3.13955 D88 3.13507 -0.00038 -0.01858 -0.02124 -0.03986 3.09520 D89 -0.01330 -0.00043 -0.01250 -0.02379 -0.03637 -0.04967 D90 1.52991 0.00147 -0.01126 0.09222 0.07960 1.60951 D91 1.15788 0.00049 -0.00462 0.00617 0.00086 1.15874 D92 -2.04230 0.00012 -0.00923 -0.01279 -0.02262 -2.06493 D93 -0.05825 -0.00014 0.00229 -0.00741 -0.00509 -0.06334 D94 3.08332 -0.00048 0.00255 -0.01915 -0.01643 3.06689 D95 3.14023 0.00025 0.00669 0.01120 0.01788 -3.12508 D96 -0.00138 -0.00009 0.00695 -0.00055 0.00654 0.00516 D97 -3.07560 0.00039 -0.00244 0.01978 0.01725 -3.05835 D98 0.06521 0.00030 0.00612 0.01392 0.01996 0.08518 D99 0.00965 0.00004 -0.00694 0.00165 -0.00529 0.00437 D100 -3.13272 -0.00005 0.00162 -0.00420 -0.00257 -3.13529 D101 -0.01010 0.00001 -0.00052 -0.00295 -0.00361 -0.01371 D102 3.13536 0.00029 -0.00174 0.00979 0.00790 -3.13992 D103 3.13147 -0.00032 -0.00026 -0.01457 -0.01481 3.11666 D104 -0.00624 -0.00004 -0.00148 -0.00183 -0.00330 -0.00955 D105 -3.11466 0.00075 0.00292 0.03244 0.03524 -3.07942 D106 0.01293 0.00012 -0.00583 0.00519 -0.00067 0.01226 D107 0.02299 0.00047 0.00416 0.01948 0.02352 0.04651 D108 -3.13261 -0.00016 -0.00460 -0.00777 -0.01239 3.13819 D109 3.12299 -0.00080 -0.00294 -0.03122 -0.03373 3.08926 D110 -0.02388 -0.00065 -0.01207 -0.02710 -0.03897 -0.06284 D111 -0.00463 -0.00017 0.00580 -0.00410 0.00186 -0.00277 D112 3.13168 -0.00003 -0.00333 0.00002 -0.00337 3.12831 D113 -0.00670 0.00009 0.00054 0.00072 0.00115 -0.00555 D114 3.13566 0.00018 -0.00786 0.00647 -0.00152 3.13414 D115 3.14007 -0.00005 0.00951 -0.00332 0.00628 -3.13684 D116 -0.00076 0.00004 0.00110 0.00244 0.00361 0.00285 D117 -0.00914 0.00026 0.00619 0.00788 0.01395 0.00481 D118 3.12484 0.00003 0.00800 0.00044 0.00836 3.13320 D119 3.13909 0.00031 0.00019 0.01039 0.01052 -3.13358 D120 -0.01013 0.00008 0.00200 0.00295 0.00494 -0.00519 Item Value Threshold Converged? Maximum Force 0.011663 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.548185 0.001800 NO RMS Displacement 0.176168 0.001200 NO Predicted change in Energy=-4.134352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.721548 -2.299647 -1.015705 2 16 0 4.802021 -1.569281 0.982135 3 6 0 4.109063 0.056369 0.765107 4 6 0 2.770500 0.296785 1.041410 5 9 0 1.974332 -0.705608 1.438977 6 6 0 2.237173 1.578647 0.990637 7 9 0 0.909871 1.713605 1.093897 8 6 0 2.988646 2.624058 0.460595 9 16 0 2.295372 4.247774 0.294531 10 16 0 1.444562 4.161489 -1.653832 11 6 0 -0.240703 3.686278 -1.330992 12 6 0 -1.126618 4.533298 -0.662416 13 9 0 -0.701321 5.714382 -0.197948 14 6 0 -2.452759 4.182685 -0.471784 15 6 0 -2.950935 2.973070 -0.956843 16 6 0 -2.069593 2.124517 -1.628330 17 6 0 -0.739063 2.474582 -1.809120 18 9 0 0.068500 1.614881 -2.437978 19 9 0 -2.487882 0.943888 -2.095809 20 9 0 -3.253269 5.033350 0.176649 21 6 0 4.336427 2.390204 0.184102 22 6 0 4.892041 1.131406 0.339255 23 9 0 6.193414 0.962322 0.066943 24 9 0 5.122171 3.380803 -0.266007 25 16 0 -4.674893 2.550297 -0.802136 26 16 0 -4.729623 1.693522 1.144807 27 6 0 -4.038579 0.084852 0.809156 28 6 0 -2.707459 -0.191829 1.117127 29 9 0 -1.926761 0.748889 1.657091 30 6 0 -2.165950 -1.444968 0.871217 31 9 0 -0.885966 -1.663559 1.193753 32 6 0 -2.930909 -2.463019 0.306174 33 16 0 -2.255477 -4.089526 0.049185 34 16 0 -1.398447 -3.903327 -1.884629 35 6 0 0.281158 -3.422993 -1.537134 36 6 0 1.173510 -4.286748 -0.898061 37 9 0 0.753632 -5.481563 -0.465754 38 6 0 2.500758 -3.939567 -0.709801 39 6 0 2.994758 -2.717935 -1.168627 40 6 0 2.107432 -1.852381 -1.808663 41 6 0 0.774362 -2.197797 -1.986443 42 9 0 -0.035436 -1.328109 -2.598594 43 9 0 2.522464 -0.663261 -2.254640 44 9 0 3.308128 -4.807498 -0.093440 45 6 0 -4.263548 -2.186161 0.000214 46 6 0 -4.808679 -0.933685 0.250376 47 9 0 -6.087693 -0.719230 -0.070942 48 9 0 -5.046007 -3.122654 -0.545639 49 17 0 2.277028 2.048794 3.860414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.128679 0.000000 3 C 3.016163 1.780457 0.000000 4 C 3.844446 2.759129 1.387766 0.000000 5 F 4.014178 2.991732 2.364696 1.340423 0.000000 6 C 5.023813 4.060538 2.423256 1.389311 2.342630 7 F 5.923301 5.093002 3.617923 2.339247 2.665473 8 C 5.424508 4.598307 2.817994 2.408555 3.615624 9 S 7.104349 6.371360 4.591166 4.048937 5.093998 10 S 7.272696 7.145808 5.459198 4.894729 5.790919 11 C 7.781686 7.642024 6.040724 5.117060 5.645155 12 C 9.000833 8.665724 7.035131 6.003215 6.440332 13 F 9.710865 9.204951 7.488684 6.552855 7.145272 14 C 9.684377 9.371810 7.849452 6.683742 6.866262 15 C 9.309779 9.192437 7.830442 6.624977 6.597793 16 C 8.128231 8.226649 6.941295 5.821909 5.811309 17 C 7.296645 7.405913 5.998227 5.018501 5.293983 18 F 6.244777 6.651487 5.386545 4.598295 4.903840 19 F 7.978911 8.302556 7.245151 6.157228 5.926795 20 F 10.899185 10.446589 8.906209 7.711592 7.864917 21 C 4.856187 4.065852 2.415792 2.751274 4.091241 22 C 3.692845 2.777608 1.396463 2.385488 3.618983 23 F 3.738844 3.030274 2.377541 3.620617 4.739738 24 F 5.743697 5.115045 3.625114 4.092782 5.432736 25 S 10.576420 10.486489 9.264654 7.994427 7.735354 26 S 10.485125 10.075941 8.997045 7.629771 7.126386 27 C 9.260441 8.995681 8.147811 6.816334 6.097261 28 C 8.011367 7.635960 6.830116 5.500228 4.720881 29 F 7.787003 7.148845 6.140553 4.758962 4.169132 30 C 7.192258 6.969962 6.452988 5.237481 4.243930 31 F 6.060572 5.692703 5.300208 4.151614 3.026403 32 C 7.767506 7.813699 7.491271 6.376767 5.332273 33 S 7.281246 7.551841 7.629440 6.744233 5.592291 34 S 6.386012 7.218858 7.282373 6.601724 5.713791 35 C 4.609865 5.497378 5.662078 5.165506 4.371300 36 C 4.068290 4.907734 5.499660 5.226921 4.350590 37 F 5.115799 5.813070 6.591102 6.303063 5.284682 38 C 2.777557 3.711699 4.552966 4.591968 3.918273 39 C 1.783299 3.035026 3.560585 3.744742 3.448236 40 C 2.768110 3.889667 3.778113 3.630632 3.446733 41 C 4.066076 5.042769 4.875707 4.401749 3.924291 42 F 5.106693 6.023352 5.514357 4.874750 4.552874 43 F 3.008103 4.061276 3.486263 3.441969 3.734307 44 F 3.022854 3.724866 5.003579 5.256485 4.577425 45 C 9.043059 9.139434 8.701415 7.531729 6.570634 46 C 9.710511 9.659451 8.987284 7.719050 6.890140 47 F 10.964943 10.973487 10.260330 8.985388 8.202212 48 F 9.813431 10.086164 9.779547 8.678080 7.685439 49 Cl 6.975754 5.267878 4.111817 3.355568 3.679906 6 7 8 9 10 6 C 0.000000 7 F 1.338135 0.000000 8 C 1.392315 2.356121 0.000000 9 S 2.759020 2.996767 1.773319 0.000000 10 S 3.780545 3.718607 3.036230 2.127778 0.000000 11 C 3.996491 3.330968 3.842759 3.064193 1.780497 12 C 4.772592 3.896484 4.673516 3.564728 2.780667 13 F 5.210738 4.502335 4.857946 3.372483 3.022564 14 C 5.560139 4.455894 5.736509 4.810012 4.072689 15 C 5.714328 4.549462 6.116336 5.542070 4.606357 16 C 5.070029 4.056670 5.495356 5.220971 4.061920 17 C 4.183219 3.424263 4.366894 4.096017 2.763690 18 F 4.057075 3.632051 4.236440 4.399738 2.998940 19 F 5.679367 4.723495 6.273000 6.285611 5.100236 20 F 6.537774 5.403127 6.696777 5.605215 5.116680 21 C 2.390814 3.609266 1.395582 2.762004 3.857244 22 C 2.769955 4.094646 2.421910 4.056655 5.003890 23 F 4.109126 5.434601 3.631373 5.103012 5.978907 24 F 3.626312 4.729943 2.377508 3.009425 4.007535 25 S 7.206580 5.956894 7.767224 7.257321 6.385065 26 S 6.969448 5.639760 7.804212 7.523146 7.214139 27 C 6.453636 5.217381 7.480038 7.596953 7.262927 28 C 5.253567 4.088556 6.387947 6.739069 6.623357 29 F 4.297790 3.048662 5.395284 5.650236 5.828710 30 C 5.342658 4.414391 6.579928 7.255569 7.130499 31 F 4.506346 3.826257 5.825273 6.772989 6.889940 32 C 6.596410 5.728551 7.806622 8.505816 8.177437 33 S 7.293725 6.692323 8.528910 9.501632 9.201619 34 S 7.178922 6.763865 8.206913 9.210510 8.554368 35 C 5.935657 5.805363 6.920133 8.139578 7.674079 36 C 6.253113 6.327847 7.273233 8.690163 8.486304 37 F 7.359928 7.363924 8.458990 9.880031 9.740501 38 C 5.780281 6.143501 6.684986 8.251268 8.223980 39 C 4.867954 5.394842 5.584917 7.151999 7.068593 40 C 4.429996 4.751343 5.095545 6.455280 6.052272 41 C 5.026366 4.980555 5.843059 7.004406 6.403148 42 F 5.147482 4.876487 5.841519 6.700248 5.763563 43 F 3.954664 4.411649 4.289090 5.537880 4.980065 44 F 6.565441 7.048844 7.459025 9.119987 9.292493 45 C 7.577208 6.570280 8.714613 9.192474 8.695461 46 C 7.516902 6.357789 8.573215 8.793009 8.287932 47 F 8.701182 7.499429 9.687107 9.750922 9.113826 48 F 8.803811 7.845378 9.929394 10.436711 9.819079 49 Cl 2.908306 3.104044 3.520809 4.189436 5.963504 11 12 13 14 15 11 C 0.000000 12 C 1.396166 0.000000 13 F 2.368368 1.338495 0.000000 14 C 2.424427 1.384890 2.342779 0.000000 15 C 2.827368 2.418498 3.626496 1.395217 0.000000 16 C 2.423292 2.761235 4.099426 2.391750 1.395600 17 C 1.394696 2.388188 3.618509 2.764568 2.422240 18 F 2.368905 3.619127 4.734582 4.100766 3.627041 19 F 3.627045 4.097745 5.436110 3.623327 2.372602 20 F 3.628104 2.340241 2.667689 1.336006 2.370857 21 C 4.992538 5.929107 6.047729 7.052391 7.399130 22 C 5.971781 6.985734 7.251067 7.994635 8.159894 23 F 7.125449 8.177206 8.377925 9.242146 9.418618 24 F 5.476124 6.366534 6.274017 7.620035 8.112863 25 S 4.607839 4.067194 5.115247 2.776996 1.781770 26 S 5.500097 4.930723 5.847865 3.740777 3.036101 27 C 5.654588 5.516676 6.621417 4.576885 3.555774 28 C 5.207483 5.290809 6.374742 4.661103 3.791730 29 F 4.516601 4.510221 5.440495 4.074278 3.581698 30 C 5.906436 6.258747 7.385428 5.792788 4.845314 31 F 5.950753 6.473354 7.510322 6.277533 5.512484 32 C 6.908790 7.289862 8.490883 6.708147 5.580921 33 S 8.150297 8.725468 9.929406 8.290948 7.167706 34 S 7.697336 8.529029 9.789341 8.275947 7.110263 35 C 7.131379 8.127086 9.287104 8.152031 7.189769 36 C 8.109043 9.118077 10.199400 9.222952 8.349818 37 F 9.262108 10.191735 11.293264 10.182273 9.243690 38 C 8.127422 9.216807 10.184009 9.516562 8.807186 39 C 7.176944 8.355978 9.257818 8.819274 8.233083 40 C 6.034786 7.249127 8.230395 7.681445 7.042559 41 C 6.006856 7.118596 8.244934 7.308834 6.455678 42 F 5.176199 6.268617 7.470154 6.382447 5.449369 43 F 5.235142 6.546388 7.436203 7.170398 6.698155 44 F 9.288163 10.355732 11.260399 10.684304 10.022902 45 C 7.241611 7.445169 8.668755 6.638067 5.408934 46 C 6.686642 6.654222 7.827399 5.678831 4.491250 47 F 7.428561 7.249218 8.391692 6.115733 4.925155 48 F 8.370740 8.601677 9.853446 7.752314 6.458813 49 Cl 5.997585 6.181712 6.227151 6.759609 7.168811 16 17 18 19 20 16 C 0.000000 17 C 1.387639 0.000000 18 F 2.342371 1.336677 0.000000 19 F 1.336932 2.341705 2.665033 0.000000 20 F 3.622201 4.100220 5.436575 4.740630 0.000000 21 C 6.662777 5.453499 5.068691 7.339006 8.036775 22 C 7.302193 6.174866 5.586888 7.773543 9.033144 23 F 8.514807 7.339331 6.649439 8.946661 10.287134 24 F 7.426686 6.128336 5.777156 8.197539 8.548383 25 S 2.766129 4.063313 5.103995 3.006187 3.024001 26 S 3.866757 5.025964 5.988700 4.011103 3.777751 27 C 3.738781 4.842829 5.454628 3.403150 5.050189 28 C 3.648269 4.421228 4.858901 3.414825 5.337124 29 F 3.564652 4.050094 4.636874 3.799624 4.723127 30 C 4.358698 4.958134 5.030528 3.822763 6.605550 31 F 4.869769 5.114982 4.984841 4.492898 7.175459 32 C 5.052689 5.801600 5.758133 4.191994 7.504415 33 S 6.439173 6.988586 6.642824 5.476338 9.178164 34 S 6.070505 6.412348 5.736615 4.972621 9.356998 35 C 6.025713 5.991345 5.122198 5.200899 9.324106 36 C 7.221865 7.085446 6.198518 6.496149 10.373794 37 F 8.196014 8.205670 7.397202 7.379086 11.270817 38 C 7.648851 7.269542 6.305106 7.117280 10.696160 39 C 7.021989 6.427588 5.380291 6.657924 10.046393 40 C 5.770249 5.179299 4.071263 5.386880 8.949405 41 C 5.186398 4.914573 3.903670 4.530384 8.555131 42 F 4.123086 3.947002 2.949202 3.380719 7.650136 43 F 5.408416 4.547758 3.353429 5.264193 8.468862 44 F 8.906661 8.505998 7.565646 8.407238 11.830772 45 C 5.103679 6.117043 6.257743 4.164554 7.291990 46 C 4.514945 5.693820 6.124484 3.796836 6.166866 47 F 5.163088 6.467577 6.996403 4.452493 6.417744 48 F 6.128953 7.174623 7.223806 5.048148 8.381886 49 Cl 7.001797 6.435971 6.688469 7.707255 7.284359 21 22 23 24 25 21 C 0.000000 22 C 1.384685 0.000000 23 F 2.345416 1.340266 0.000000 24 F 1.342117 2.340746 2.665984 0.000000 25 S 9.066542 9.738699 11.018034 9.846809 0.000000 26 S 9.143390 9.671676 11.000418 10.094314 2.127827 27 C 8.708965 9.004003 10.296335 9.794826 3.013234 28 C 7.560010 7.752963 9.036619 8.716643 3.882477 29 F 6.640115 6.955507 8.277159 7.766126 4.104279 30 C 7.580341 7.532325 8.736181 8.814650 5.005702 31 F 6.687734 6.475135 7.634303 7.979612 6.008005 32 C 8.739728 8.609271 9.749024 9.966432 5.422469 33 S 9.244366 8.856031 9.844046 10.504041 7.117976 34 S 8.762246 8.358495 9.226024 9.909438 7.318207 35 C 7.293910 6.747120 7.533845 8.446468 7.796336 36 C 7.467048 6.686914 7.326896 8.647703 8.997678 37 F 8.673145 7.842565 8.449772 9.882590 9.700145 38 C 6.650920 5.703816 6.186077 7.788233 9.675579 39 C 5.451884 4.548716 5.030142 6.521903 9.311935 40 C 5.190285 4.612004 5.304310 6.233350 8.148411 41 C 6.200752 5.783402 6.600672 7.279020 7.324027 42 F 6.378279 6.241811 7.151904 7.363134 6.308238 43 F 4.308314 3.945125 4.637687 5.202653 8.014904 44 F 7.276080 6.161703 6.453016 8.388612 10.879707 45 C 9.743536 9.744025 10.920872 10.915754 4.821515 46 C 9.730652 9.918491 11.165775 10.839891 3.641952 47 F 10.880988 11.142158 12.396460 11.937730 3.635995 48 F 10.906612 10.846422 11.974426 12.073318 5.690861 49 Cl 4.227642 4.480899 5.559579 5.186178 8.385708 26 27 28 29 30 26 S 0.000000 27 C 1.782702 0.000000 28 C 2.764862 1.394015 0.000000 29 F 3.001800 2.370594 1.336413 0.000000 30 C 4.061699 2.418872 1.387106 2.342610 0.000000 31 F 5.103537 3.625441 2.343010 2.667929 1.337972 32 C 4.606030 2.823397 2.421959 3.626245 1.393149 33 S 6.384781 4.602438 4.066551 5.109176 2.770819 34 S 7.183240 5.489293 4.949674 5.870776 3.771905 35 C 7.647186 6.039054 5.139782 5.699349 3.962458 36 C 8.647770 7.013655 5.990933 6.441904 4.728430 37 F 9.172886 7.454908 6.516591 7.107005 5.158056 38 C 9.351453 7.827266 6.671486 6.869259 5.522752 39 C 9.191246 7.825284 6.642376 6.650181 5.693357 40 C 8.248741 6.955522 5.873742 5.920537 5.060586 41 C 7.432426 6.015834 5.077316 5.408731 4.168741 42 F 6.721511 5.443747 4.715658 5.099205 4.073369 43 F 8.348859 7.279685 6.240445 6.090272 5.688873 44 F 10.411627 8.872647 7.678357 7.832105 6.496360 45 C 4.071763 2.421259 2.765189 4.101261 2.389128 46 C 2.776414 1.393810 2.390969 3.621513 2.762403 47 F 3.023867 2.370651 3.621553 4.738653 4.098101 48 F 5.114026 3.624703 4.101626 5.437883 3.621718 49 Cl 7.522892 7.283827 6.114828 4.920998 6.393882 31 32 33 34 35 31 F 0.000000 32 C 2.368275 0.000000 33 S 3.011795 1.779825 0.000000 34 S 3.841305 3.036864 2.123395 0.000000 35 C 3.451888 3.825795 3.065158 1.781164 0.000000 36 C 3.936782 4.649992 3.562882 2.781240 1.396704 37 F 4.474305 4.825280 3.355245 3.022495 2.368290 38 C 4.502624 5.719738 4.818747 4.072509 2.424449 39 C 4.663965 6.111755 5.561411 4.606307 2.827813 40 C 4.243888 5.498208 5.243223 4.062430 2.424010 41 C 3.627085 4.365257 4.111247 2.764109 1.395075 42 F 3.901003 4.255522 4.423205 2.999882 2.369697 43 F 4.950698 6.287780 6.314715 5.099851 3.626898 44 F 5.397374 6.676965 5.611553 5.116418 3.628175 45 C 3.620180 1.395059 2.767227 3.835374 4.954548 46 C 4.100042 2.422395 4.064314 5.000670 5.941236 47 F 5.435915 3.626059 5.104822 5.951215 7.072646 48 F 4.739238 2.373677 3.012593 3.963210 5.426965 49 Cl 5.558523 7.753173 8.529246 9.052203 7.940873 36 37 38 39 40 36 C 0.000000 37 F 1.338197 0.000000 38 C 1.384761 2.343024 0.000000 39 C 2.418951 3.626888 1.395328 0.000000 40 C 2.761802 4.099651 2.391349 1.395055 0.000000 41 C 2.389061 3.618846 2.764782 2.422710 1.388522 42 F 3.620346 4.735273 4.101162 3.627464 2.343231 43 F 4.097517 5.435524 3.622317 2.371534 1.336096 44 F 2.339912 2.668039 1.336058 2.370760 3.621654 45 C 5.897539 6.020706 7.023844 7.371023 6.631201 46 C 6.953311 7.220481 7.961478 8.129621 7.274354 47 F 8.132428 8.345024 9.194574 9.364328 8.453625 48 F 6.337327 6.261521 7.592625 8.075011 7.374314 49 Cl 7.999996 8.817185 7.536404 6.966211 6.883775 41 42 43 44 45 41 C 0.000000 42 F 1.336734 0.000000 43 F 2.341493 2.665179 0.000000 44 F 4.100484 5.437036 4.739489 0.000000 45 C 5.415485 5.036565 7.311194 8.013143 0.000000 46 C 6.145867 5.572796 7.752025 9.000400 1.388684 47 F 7.276202 6.587077 8.882932 10.246751 2.341891 48 F 6.066958 5.704458 8.139475 8.534328 1.336868 49 Cl 7.380872 7.646552 6.693980 7.981533 8.695696 46 47 48 49 46 C 0.000000 47 F 1.336081 0.000000 48 F 2.341271 2.662122 0.000000 49 Cl 8.493221 9.648113 9.989195 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.853527 1.956976 -0.822388 2 16 0 -4.902076 1.053633 1.104499 3 6 0 -4.004180 -0.450137 0.784365 4 6 0 -2.655004 -0.547416 1.094455 5 9 0 -2.003441 0.507218 1.604305 6 6 0 -1.963612 -1.745100 0.961350 7 9 0 -0.633610 -1.724649 1.107232 8 6 0 -2.561442 -2.825428 0.317896 9 16 0 -1.665018 -4.331618 0.048685 10 16 0 -0.773191 -3.974893 -1.849955 11 6 0 0.828492 -3.326082 -1.421209 12 6 0 1.793125 -4.112278 -0.788230 13 9 0 1.505671 -5.372045 -0.439053 14 6 0 3.058345 -3.619357 -0.515894 15 6 0 3.415107 -2.320678 -0.880290 16 6 0 2.454905 -1.532157 -1.515857 17 6 0 1.184965 -2.025918 -1.778526 18 9 0 0.295233 -1.220983 -2.367730 19 9 0 2.735558 -0.273441 -1.868354 20 9 0 3.939356 -4.417900 0.093253 21 6 0 -3.918928 -2.735751 0.006707 22 6 0 -4.632684 -1.572555 0.240977 23 9 0 -5.936143 -1.541588 -0.069425 24 9 0 -4.560046 -3.772940 -0.554082 25 16 0 5.066836 -1.704551 -0.621669 26 16 0 4.954558 -1.017678 1.389114 27 6 0 4.077424 0.516936 1.157555 28 6 0 2.713386 0.600876 1.432571 29 9 0 2.041034 -0.471282 1.862013 30 6 0 2.026470 1.794601 1.267553 31 9 0 0.719995 1.826127 1.554430 32 6 0 2.674261 2.943443 0.818784 33 16 0 1.807986 4.490861 0.667649 34 16 0 1.040068 4.367515 -1.308179 35 6 0 -0.575653 3.656845 -1.069555 36 6 0 -1.588359 4.346656 -0.399205 37 9 0 -1.335151 5.542429 0.145573 38 6 0 -2.866577 3.824500 -0.293984 39 6 0 -3.189115 2.595398 -0.870370 40 6 0 -2.181138 1.903275 -1.542030 41 6 0 -0.897242 2.423501 -1.636720 42 9 0 0.033531 1.715394 -2.284103 43 9 0 -2.429842 0.714899 -2.099761 44 9 0 -3.794850 4.530807 0.357546 45 6 0 4.039766 2.859340 0.545820 46 6 0 4.730061 1.666351 0.715273 47 9 0 6.035019 1.638691 0.429906 48 9 0 4.714572 3.928042 0.110241 49 17 0 -2.030964 -2.460949 3.779376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0546869 0.0464100 0.0301248 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9776.3808649603 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9776.2052537016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.54D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 9.30D-07 NBFU= 1142 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.987310 0.000236 0.004488 -0.158744 Ang= 18.28 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81026427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 5186. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 5196 5107. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 5186. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-12 for 4146 3330. Error on total polarization charges = 0.03111 SCF Done: E(RB3LYP) = -6158.91046168 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001623557 0.000015115 0.000413115 2 16 -0.001255916 0.000751843 -0.001477806 3 6 0.004258845 -0.002312030 0.000492185 4 6 -0.002525083 0.001082846 0.008974733 5 9 -0.000448087 -0.000143437 -0.000725752 6 6 -0.005984436 -0.007330534 -0.024840881 7 9 0.000152668 0.000783918 0.004879276 8 6 0.002054000 0.003331444 0.005734456 9 16 -0.000723817 0.000893225 -0.001243500 10 16 -0.000084878 0.000419027 0.000692819 11 6 0.000502469 -0.000267568 0.000504607 12 6 -0.000203082 -0.000117141 -0.000329455 13 9 0.000228763 0.000482215 0.000540517 14 6 0.002491822 -0.000334123 -0.000810071 15 6 -0.003305242 -0.001277264 -0.000549813 16 6 0.001424539 0.001686061 0.001434109 17 6 0.000367814 -0.000405045 0.001407547 18 9 0.000284439 -0.000242969 -0.000659192 19 9 -0.000834267 -0.001273677 -0.000851428 20 9 -0.001048140 0.000657654 0.000678582 21 6 0.002796416 -0.000962140 -0.000962550 22 6 -0.001230831 0.002813951 0.000397691 23 9 -0.000039262 -0.000727382 -0.000526490 24 9 -0.000739985 0.000001412 0.000244847 25 16 0.001312036 -0.000103750 0.000391819 26 16 0.001423947 -0.000757835 -0.000923818 27 6 -0.002443081 0.003180838 0.000861946 28 6 0.000878607 -0.001824706 -0.000532862 29 9 0.000514414 0.000695761 0.000311823 30 6 0.001039143 0.001566249 0.001927045 31 9 0.000107711 0.000181111 -0.000911473 32 6 0.000443095 -0.001939662 -0.000983734 33 16 0.000548257 0.000374282 -0.000586515 34 16 0.000422418 -0.000049905 0.000436302 35 6 -0.000404143 -0.000017135 0.000274030 36 6 0.000368027 0.000480396 -0.000377755 37 9 -0.000282091 -0.000644820 0.000601437 38 6 -0.002692571 0.000313057 -0.000945357 39 6 0.003589492 0.001120785 -0.000319493 40 6 -0.001546208 -0.001979222 0.001464690 41 6 -0.000059228 -0.000164655 0.000779954 42 9 -0.000344163 0.000239831 -0.000328292 43 9 0.000785855 0.001649441 -0.000915064 44 9 0.001026532 -0.000635394 0.000761924 45 6 -0.001468366 0.003491583 0.000466614 46 6 0.002487781 -0.003916281 -0.001033085 47 9 -0.001115808 0.000781962 -0.000097322 48 9 -0.000016904 -0.000742489 -0.000294340 49 17 0.000910053 0.001175157 0.006553977 ------------------------------------------------------------------- Cartesian Forces: Max 0.024840881 RMS 0.002766738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006669079 RMS 0.001203042 Search for a local minimum. Step number 5 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.56D-03 DEPred=-4.13D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 1.4270D+00 1.5884D+00 Trust test= 1.10D+00 RLast= 5.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.00765 0.00824 0.00893 0.00906 Eigenvalues --- 0.01054 0.01435 0.01484 0.01602 0.01966 Eigenvalues --- 0.01994 0.02018 0.02064 0.02102 0.02113 Eigenvalues --- 0.02130 0.02164 0.02245 0.02298 0.02303 Eigenvalues --- 0.02314 0.02322 0.02340 0.02346 0.02364 Eigenvalues --- 0.02374 0.02382 0.02394 0.02403 0.02406 Eigenvalues --- 0.02418 0.02427 0.02431 0.02435 0.02444 Eigenvalues --- 0.02452 0.02453 0.02468 0.02502 0.02506 Eigenvalues --- 0.02618 0.02790 0.06354 0.08544 0.09732 Eigenvalues --- 0.11186 0.11896 0.12582 0.16292 0.16686 Eigenvalues --- 0.17481 0.23766 0.24691 0.24828 0.24902 Eigenvalues --- 0.24935 0.24942 0.24960 0.24975 0.24984 Eigenvalues --- 0.24985 0.24986 0.24990 0.24993 0.24994 Eigenvalues --- 0.24995 0.24996 0.24996 0.24997 0.24997 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25021 0.25395 0.27290 0.27649 Eigenvalues --- 0.28095 0.28958 0.29041 0.29590 0.29796 Eigenvalues --- 0.29812 0.29870 0.30056 0.30103 0.30156 Eigenvalues --- 0.31174 0.43126 0.43274 0.44037 0.44064 Eigenvalues --- 0.44152 0.44790 0.44808 0.45321 0.46692 Eigenvalues --- 0.47474 0.47929 0.48220 0.48343 0.49094 Eigenvalues --- 0.49213 0.49842 0.49975 0.50085 0.50144 Eigenvalues --- 0.50467 0.50754 0.50969 0.52418 0.52925 Eigenvalues --- 0.54021 0.54233 0.54783 0.55069 0.55630 Eigenvalues --- 0.56091 0.56471 0.56531 0.56815 0.56837 Eigenvalues --- 0.56983 0.57349 0.57823 0.58376 0.59602 Eigenvalues --- 0.60543 RFO step: Lambda=-7.33089707D-03 EMin= 7.29386304D-03 Quartic linear search produced a step of 0.67091. Iteration 1 RMS(Cart)= 0.11028613 RMS(Int)= 0.01949638 Iteration 2 RMS(Cart)= 0.01299342 RMS(Int)= 0.00697383 Iteration 3 RMS(Cart)= 0.00679539 RMS(Int)= 0.00096570 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00096570 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02262 -0.00101 0.02171 0.01413 0.03581 4.05844 R2 3.36995 -0.00261 0.00283 -0.00850 -0.00572 3.36423 R3 3.36458 -0.00150 0.00431 -0.00287 0.00162 3.36620 R4 2.62250 0.00396 -0.00294 0.01131 0.00840 2.63090 R5 2.63893 0.00098 0.00038 0.00313 0.00288 2.64181 R6 2.53303 0.00016 -0.00697 -0.00233 -0.00930 2.52373 R7 2.62542 -0.00027 -0.00650 -0.00051 -0.00630 2.61912 R8 2.52871 0.00030 -0.00313 0.00002 -0.00311 2.52560 R9 2.63109 0.00312 -0.01822 0.00165 -0.01586 2.61524 R10 5.49590 0.00667 0.23068 0.28204 0.51272 6.00863 R11 3.35109 0.00031 0.00344 0.00216 0.00577 3.35685 R12 2.63727 0.00072 0.00433 0.00496 0.00936 2.64662 R13 4.02092 -0.00232 0.02180 0.00638 0.02829 4.04921 R14 3.36465 -0.00157 -0.00210 -0.00753 -0.00961 3.35505 R15 2.63837 -0.00047 -0.00139 -0.00074 -0.00206 2.63632 R16 2.63559 -0.00003 -0.00204 0.00101 -0.00112 2.63447 R17 2.52939 0.00069 0.00002 0.00125 0.00127 2.53066 R18 2.61706 -0.00089 0.00123 -0.00099 0.00034 2.61740 R19 2.63658 0.00061 -0.00175 0.00125 -0.00048 2.63610 R20 2.52469 0.00138 -0.00333 0.00029 -0.00304 2.52164 R21 2.63730 -0.00003 -0.00156 0.00141 -0.00012 2.63718 R22 3.36706 -0.00219 0.00195 -0.00690 -0.00492 3.36214 R23 2.62226 0.00003 -0.00164 0.00136 -0.00036 2.62190 R24 2.52643 0.00168 -0.00336 0.00158 -0.00178 2.52466 R25 2.52595 0.00064 -0.00020 0.00097 0.00077 2.52673 R26 2.61668 -0.00148 -0.00119 -0.00281 -0.00454 2.61214 R27 2.53623 -0.00051 -0.00548 -0.00377 -0.00924 2.52699 R28 2.53274 0.00016 -0.00967 -0.00457 -0.01424 2.51850 R29 4.02101 -0.00101 0.02416 0.01496 0.03898 4.05999 R30 3.36882 -0.00167 0.00214 -0.00478 -0.00278 3.36604 R31 2.63431 0.00160 -0.00320 0.00418 0.00077 2.63508 R32 2.63392 0.00078 -0.00130 0.00181 0.00062 2.63454 R33 2.52546 0.00092 -0.00292 0.00105 -0.00186 2.52359 R34 2.62125 -0.00033 -0.00001 0.00163 0.00129 2.62254 R35 2.52840 -0.00015 -0.00055 0.00028 -0.00027 2.52813 R36 2.63267 0.00189 -0.00216 0.00495 0.00266 2.63533 R37 3.36338 -0.00054 -0.00180 -0.00414 -0.00609 3.35729 R38 2.63628 0.00052 -0.00095 0.00211 0.00123 2.63751 R39 4.01264 -0.00164 0.02249 0.00969 0.03223 4.04486 R40 3.36591 -0.00190 -0.00195 -0.00909 -0.01110 3.35481 R41 2.63939 -0.00060 -0.00059 -0.00091 -0.00156 2.63783 R42 2.63631 -0.00050 -0.00179 -0.00021 -0.00201 2.63430 R43 2.52882 0.00086 -0.00028 0.00156 0.00127 2.53010 R44 2.61682 -0.00105 0.00128 -0.00155 -0.00020 2.61662 R45 2.63679 0.00059 -0.00172 0.00128 -0.00031 2.63647 R46 2.52478 0.00138 -0.00334 0.00033 -0.00301 2.52177 R47 2.63627 -0.00004 -0.00163 0.00128 -0.00047 2.63580 R48 2.62393 -0.00033 -0.00110 0.00068 -0.00054 2.62338 R49 2.52486 0.00202 -0.00301 0.00257 -0.00043 2.52442 R50 2.52606 0.00051 -0.00024 0.00063 0.00039 2.52645 R51 2.62423 -0.00254 0.00035 -0.00432 -0.00379 2.62044 R52 2.52631 0.00065 -0.00226 0.00022 -0.00204 2.52427 R53 2.52483 0.00122 -0.00328 0.00060 -0.00269 2.52214 A1 1.76967 -0.00356 -0.00117 -0.02207 -0.02402 1.74566 A2 1.75601 -0.00002 -0.01775 -0.00705 -0.02520 1.73081 A3 2.10518 0.00092 -0.00392 0.00417 0.00084 2.10602 A4 2.11981 -0.00107 0.00213 -0.00858 -0.00647 2.11333 A5 2.05800 0.00015 0.00169 0.00446 0.00514 2.06314 A6 2.09718 0.00098 -0.00140 0.00636 0.00467 2.10185 A7 2.12097 -0.00155 -0.00361 -0.00864 -0.01201 2.10896 A8 2.06327 0.00062 0.00495 0.00390 0.00854 2.07181 A9 2.06123 -0.00006 0.00335 0.01265 0.00720 2.06843 A10 2.09381 0.00082 0.01228 0.01484 0.02024 2.11406 A11 1.67884 -0.00186 -0.02682 -0.06141 -0.08740 1.59144 A12 2.08175 0.00084 0.00468 0.01811 0.01414 2.09589 A13 1.49186 -0.00059 -0.03746 -0.05553 -0.09193 1.39993 A14 1.82025 -0.00248 0.00770 -0.02334 -0.01442 1.80583 A15 2.10848 0.00054 0.00367 0.00486 0.00776 2.11624 A16 2.06105 0.00028 -0.00172 0.00342 0.00171 2.06276 A17 2.10881 -0.00078 -0.00444 -0.00905 -0.01447 2.09434 A18 1.77720 -0.00262 -0.00723 -0.01813 -0.02479 1.75241 A19 1.79596 -0.00629 0.00441 -0.03652 -0.03134 1.76462 A20 2.12410 -0.00087 0.00042 -0.00645 -0.00592 2.11818 A21 2.10358 0.00027 -0.00170 0.00362 0.00179 2.10537 A22 2.05387 0.00062 0.00103 0.00360 0.00459 2.05846 A23 2.09426 0.00032 0.00051 0.00138 0.00188 2.09613 A24 2.11758 -0.00045 0.00014 -0.00192 -0.00177 2.11581 A25 2.07133 0.00013 -0.00066 0.00059 -0.00009 2.07124 A26 2.11011 0.00053 -0.00350 -0.00012 -0.00365 2.10646 A27 2.07074 0.00013 0.00095 0.00123 0.00219 2.07293 A28 2.10228 -0.00065 0.00253 -0.00106 0.00149 2.10377 A29 2.05887 -0.00043 0.00436 0.00195 0.00623 2.06510 A30 2.11882 -0.00070 -0.00086 -0.00547 -0.00607 2.11275 A31 2.10428 0.00115 -0.00418 0.00390 -0.00079 2.10348 A32 2.11160 0.00008 -0.00259 -0.00177 -0.00424 2.10735 A33 2.10318 -0.00033 0.00155 0.00015 0.00163 2.10481 A34 2.06828 0.00025 0.00098 0.00168 0.00258 2.07086 A35 2.11429 -0.00036 0.00062 -0.00175 -0.00116 2.11313 A36 2.09922 0.00020 -0.00116 0.00063 -0.00057 2.09866 A37 2.06955 0.00017 0.00045 0.00120 0.00161 2.07116 A38 2.11490 -0.00042 -0.00158 -0.00341 -0.00543 2.10946 A39 2.10385 -0.00055 0.00030 -0.00129 -0.00080 2.10304 A40 2.06422 0.00098 0.00114 0.00488 0.00618 2.07040 A41 2.10485 0.00123 -0.00100 0.00472 0.00225 2.10710 A42 2.10512 -0.00135 0.00130 -0.00546 -0.00403 2.10109 A43 2.07320 0.00012 0.00029 0.00082 0.00125 2.07445 A44 1.77202 -0.00306 -0.00427 -0.01980 -0.02498 1.74705 A45 1.75290 -0.00053 -0.00720 -0.00721 -0.01521 1.73769 A46 2.10326 0.00083 -0.00366 0.00268 -0.00168 2.10158 A47 2.11850 -0.00035 -0.00003 -0.00363 -0.00305 2.11544 A48 2.06135 -0.00048 0.00364 0.00098 0.00462 2.06597 A49 2.10292 -0.00007 0.00042 0.00132 0.00173 2.10466 A50 2.10937 0.00001 -0.00223 -0.00121 -0.00343 2.10595 A51 2.07089 0.00006 0.00181 -0.00011 0.00170 2.07258 A52 2.06955 0.00039 -0.00013 0.00022 0.00000 2.06955 A53 2.11499 -0.00046 0.00061 -0.00153 -0.00087 2.11412 A54 2.09864 0.00008 -0.00041 0.00135 0.00084 2.09949 A55 2.11530 0.00044 0.00009 0.00273 0.00169 2.11699 A56 2.05833 -0.00009 0.00055 0.00079 0.00117 2.05950 A57 2.10855 -0.00034 -0.00118 -0.00416 -0.00471 2.10384 A58 1.77678 -0.00100 -0.00060 -0.00665 -0.00728 1.76950 A59 1.79935 -0.00544 0.00386 -0.03280 -0.02897 1.77038 A60 2.12347 -0.00048 0.00092 -0.00356 -0.00215 2.12132 A61 2.10293 -0.00017 -0.00219 0.00117 -0.00164 2.10130 A62 2.05399 0.00068 0.00035 0.00371 0.00403 2.05802 A63 2.09383 0.00034 0.00038 0.00161 0.00203 2.09586 A64 2.11709 -0.00050 0.00081 -0.00215 -0.00146 2.11563 A65 2.07221 0.00016 -0.00123 0.00067 -0.00053 2.07168 A66 2.11079 0.00047 -0.00377 -0.00019 -0.00389 2.10691 A67 2.07036 0.00015 0.00163 0.00152 0.00309 2.07345 A68 2.10193 -0.00061 0.00207 -0.00115 0.00086 2.10279 A69 2.11763 -0.00036 0.00012 -0.00401 -0.00407 2.11356 A70 2.10564 0.00082 -0.00505 0.00252 -0.00269 2.10295 A71 2.05883 -0.00043 0.00425 0.00216 0.00636 2.06518 A72 2.11186 0.00000 -0.00220 -0.00235 -0.00456 2.10730 A73 2.10337 -0.00012 0.00113 0.00131 0.00244 2.10581 A74 2.06791 0.00012 0.00104 0.00102 0.00205 2.06996 A75 2.11373 -0.00023 0.00056 -0.00115 -0.00048 2.11325 A76 2.09983 0.00002 -0.00058 -0.00015 -0.00080 2.09903 A77 2.06962 0.00021 0.00002 0.00129 0.00123 2.07086 A78 2.11119 0.00034 0.00005 0.00054 0.00038 2.11157 A79 2.10555 -0.00076 0.00047 -0.00196 -0.00143 2.10413 A80 2.06644 0.00041 -0.00051 0.00145 0.00101 2.06745 A81 2.11112 0.00068 -0.00255 0.00053 -0.00217 2.10894 A82 2.10370 -0.00112 0.00180 -0.00349 -0.00161 2.10208 A83 2.06829 0.00044 0.00072 0.00301 0.00379 2.07209 D1 -1.35157 -0.00080 0.07459 -0.09698 -0.02305 -1.37462 D2 -1.45401 0.00052 -0.02296 0.02734 0.00397 -1.45004 D3 1.73883 -0.00011 0.00170 0.01154 0.01254 1.75137 D4 1.70842 -0.00016 0.03732 0.01994 0.05682 1.76524 D5 -1.45487 0.00007 0.01563 0.02257 0.03803 -1.41684 D6 -0.03385 0.00039 0.00294 0.00440 0.00711 -0.02674 D7 3.04279 0.00136 0.00198 0.03424 0.03561 3.07840 D8 3.12869 0.00019 0.02388 0.00202 0.02551 -3.12898 D9 -0.07786 0.00115 0.02292 0.03185 0.05402 -0.02384 D10 -3.13475 0.00057 0.02912 0.02567 0.05407 -3.08068 D11 0.01259 0.00017 0.00220 0.01019 0.01231 0.02491 D12 -0.01429 0.00080 0.00803 0.02824 0.03568 0.02139 D13 3.13305 0.00040 -0.01889 0.01275 -0.00608 3.12697 D14 2.98982 0.00226 0.02118 0.05903 0.08074 3.07056 D15 0.17291 -0.00334 -0.03929 -0.09895 -0.13875 0.03416 D16 -1.75457 0.00059 -0.03536 -0.03556 -0.07061 -1.82519 D17 -0.21551 0.00322 0.02002 0.08840 0.10864 -0.10687 D18 -3.03242 -0.00237 -0.04044 -0.06957 -0.11085 3.13992 D19 1.32328 0.00155 -0.03652 -0.00619 -0.04271 1.28057 D20 3.07657 0.00281 0.06208 0.11156 0.17537 -3.03125 D21 -0.16981 0.00325 0.02572 0.10281 0.12976 -0.04005 D22 0.26347 -0.00268 0.00119 -0.04725 -0.04629 0.21717 D23 -2.98291 -0.00225 -0.03517 -0.05600 -0.09189 -3.07481 D24 -1.35688 -0.00080 0.03961 0.02659 0.06664 -1.29024 D25 1.67993 -0.00036 0.00325 0.01784 0.02104 1.70097 D26 -1.56766 0.00127 -0.07541 0.08317 0.00744 -1.56023 D27 1.68159 0.00076 -0.03815 0.09138 0.05285 1.73444 D28 0.08003 -0.00151 0.00263 -0.04597 -0.04254 0.03750 D29 -3.08450 -0.00105 -0.00873 -0.03680 -0.04522 -3.12972 D30 3.11682 -0.00099 -0.03349 -0.05385 -0.08616 3.03065 D31 -0.04772 -0.00053 -0.04485 -0.04468 -0.08885 -0.13657 D32 1.63679 -0.00218 0.06444 -0.12945 -0.06460 1.57219 D33 1.16589 0.00016 0.00997 0.03608 0.04617 1.21206 D34 -2.03860 0.00059 0.00496 0.05097 0.05594 -1.98266 D35 -0.04774 0.00001 0.00498 0.00301 0.00791 -0.03984 D36 3.08688 0.00024 0.00298 0.01041 0.01328 3.10015 D37 -3.12815 -0.00039 0.00994 -0.01149 -0.00152 -3.12968 D38 0.00646 -0.00016 0.00793 -0.00408 0.00385 0.01031 D39 -3.07935 -0.00018 -0.00377 -0.01028 -0.01403 -3.09338 D40 0.07914 -0.00048 0.00873 -0.01570 -0.00694 0.07220 D41 0.00182 0.00017 -0.00860 0.00366 -0.00496 -0.00314 D42 -3.12288 -0.00012 0.00391 -0.00175 0.00213 -3.12074 D43 -0.01241 0.00002 -0.00127 0.00098 -0.00028 -0.01269 D44 3.14040 -0.00015 0.00084 -0.00496 -0.00414 3.13626 D45 3.12229 0.00025 -0.00325 0.00829 0.00503 3.12732 D46 -0.00808 0.00008 -0.00114 0.00235 0.00117 -0.00691 D47 0.00963 0.00011 -0.00477 0.00261 -0.00217 0.00746 D48 -3.07910 -0.00042 0.01589 -0.00576 0.01006 -3.06904 D49 3.13980 0.00029 -0.00692 0.00868 0.00177 3.14157 D50 0.05107 -0.00024 0.01374 0.00031 0.01399 0.06507 D51 -0.00139 -0.00009 0.00405 -0.00302 0.00104 -0.00035 D52 3.12337 0.00011 -0.00293 0.00142 -0.00153 3.12185 D53 3.08780 0.00037 -0.01638 0.00499 -0.01129 3.07651 D54 -0.07062 0.00057 -0.02336 0.00943 -0.01386 -0.08448 D55 -1.49424 0.00036 -0.02456 0.00941 -0.01498 -1.50922 D56 1.70158 -0.00013 -0.00348 0.00089 -0.00269 1.69889 D57 -0.00432 -0.00005 0.00270 -0.00014 0.00258 -0.00174 D58 3.12065 0.00024 -0.00960 0.00519 -0.00442 3.11623 D59 -3.12942 -0.00024 0.00954 -0.00447 0.00511 -3.12431 D60 -0.00444 0.00005 -0.00276 0.00085 -0.00190 -0.00634 D61 0.01193 -0.00063 -0.02052 -0.02058 -0.04083 -0.02889 D62 -3.13531 -0.00024 0.00594 -0.00540 0.00029 -3.13502 D63 -3.10722 -0.00106 -0.00941 -0.02947 -0.03811 3.13786 D64 0.02873 -0.00066 0.01705 -0.01429 0.00301 0.03173 D65 -1.34739 -0.00127 0.06008 -0.10421 -0.04294 -1.39033 D66 1.76746 -0.00008 0.04808 0.04890 0.09648 1.86394 D67 -1.38794 0.00011 0.03836 0.05102 0.08908 -1.29886 D68 -0.01086 -0.00012 -0.00631 -0.01194 -0.01813 -0.02899 D69 3.13043 -0.00010 -0.00515 -0.01141 -0.01633 3.11410 D70 -3.13909 -0.00030 0.00310 -0.01395 -0.01088 3.13322 D71 0.00220 -0.00028 0.00425 -0.01342 -0.00908 -0.00688 D72 -3.13457 0.00007 0.00286 0.00782 0.01056 -3.12401 D73 0.02049 -0.00005 0.00669 0.00333 0.00992 0.03041 D74 -0.00647 0.00027 -0.00663 0.00990 0.00326 -0.00321 D75 -3.13459 0.00014 -0.00280 0.00541 0.00262 -3.13197 D76 -3.13307 -0.00037 0.00929 -0.00971 -0.00049 -3.13356 D77 0.00383 0.00004 -0.00456 -0.00033 -0.00495 -0.00112 D78 0.00823 -0.00035 0.01042 -0.00919 0.00128 0.00951 D79 -3.13805 0.00006 -0.00343 0.00018 -0.00319 -3.14124 D80 -3.09929 0.00025 0.02447 0.03272 0.05717 -3.04212 D81 -0.00551 0.00020 0.00687 0.01743 0.02427 0.01876 D82 0.03754 0.00067 0.01039 0.04224 0.05263 0.09016 D83 3.13131 0.00062 -0.00721 0.02695 0.01973 -3.13214 D84 -1.54420 0.00037 -0.07457 0.01204 -0.06278 -1.60698 D85 1.64658 0.00041 -0.05648 0.02763 -0.02923 1.61736 D86 0.00123 -0.00021 -0.00923 -0.02092 -0.03009 -0.02886 D87 3.13955 -0.00010 -0.00689 -0.01043 -0.01736 3.12219 D88 3.09520 -0.00023 -0.02675 -0.03595 -0.06255 3.03266 D89 -0.04967 -0.00012 -0.02440 -0.02546 -0.04982 -0.09948 D90 1.60951 -0.00158 0.05340 -0.10935 -0.05800 1.55151 D91 1.15874 -0.00019 0.00058 -0.00425 -0.00426 1.15447 D92 -2.06493 0.00040 -0.01518 0.01519 -0.00043 -2.06536 D93 -0.06334 0.00012 -0.00342 0.00619 0.00284 -0.06051 D94 3.06689 0.00050 -0.01102 0.01964 0.00882 3.07571 D95 -3.12508 -0.00041 0.01200 -0.01263 -0.00065 -3.12573 D96 0.00516 -0.00003 0.00439 0.00083 0.00533 0.01049 D97 -3.05835 -0.00051 0.01157 -0.02081 -0.00943 -3.06778 D98 0.08518 -0.00044 0.01339 -0.01330 -0.00007 0.08510 D99 0.00437 0.00000 -0.00355 -0.00246 -0.00601 -0.00164 D100 -3.13529 0.00008 -0.00172 0.00505 0.00334 -3.13195 D101 -0.01371 0.00003 -0.00242 0.00090 -0.00163 -0.01534 D102 -3.13992 -0.00033 0.00530 -0.01281 -0.00762 3.13565 D103 3.11666 0.00041 -0.00994 0.01419 0.00429 3.12095 D104 -0.00955 0.00005 -0.00222 0.00049 -0.00170 -0.01125 D105 -3.07942 -0.00065 0.02364 -0.01637 0.00721 -3.07220 D106 0.01226 0.00000 -0.00045 -0.00096 -0.00143 0.01083 D107 0.04651 -0.00027 0.01578 -0.00239 0.01332 0.05984 D108 3.13819 0.00038 -0.00831 0.01302 0.00468 -3.14031 D109 3.08926 0.00059 -0.02263 0.01445 -0.00791 3.08135 D110 -0.06284 0.00061 -0.02614 0.01178 -0.01426 -0.07710 D111 -0.00277 -0.00002 0.00125 -0.00065 0.00072 -0.00205 D112 3.12831 0.00000 -0.00226 -0.00332 -0.00563 3.12268 D113 -0.00555 0.00003 0.00077 0.00242 0.00307 -0.00247 D114 3.13414 -0.00005 -0.00102 -0.00496 -0.00613 3.12801 D115 -3.13684 0.00000 0.00421 0.00504 0.00929 -3.12754 D116 0.00285 -0.00007 0.00242 -0.00234 0.00009 0.00294 D117 0.00481 -0.00003 0.00936 0.00745 0.01671 0.02153 D118 3.13320 0.00009 0.00561 0.01179 0.01731 -3.13268 D119 -3.13358 -0.00013 0.00706 -0.00281 0.00425 -3.12932 D120 -0.00519 -0.00002 0.00331 0.00153 0.00484 -0.00034 Item Value Threshold Converged? Maximum Force 0.006669 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.464402 0.001800 NO RMS Displacement 0.112268 0.001200 NO Predicted change in Energy=-3.963766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.671248 -2.314535 -0.941569 2 16 0 4.645939 -1.550325 1.065335 3 6 0 3.965326 0.064483 0.745579 4 6 0 2.621294 0.330274 0.992944 5 9 0 1.813740 -0.632140 1.445918 6 6 0 2.104847 1.604245 0.816266 7 9 0 0.792415 1.789975 0.987251 8 6 0 2.897248 2.639306 0.351516 9 16 0 2.287689 4.306311 0.280612 10 16 0 1.432061 4.322289 -1.683829 11 6 0 -0.228554 3.798152 -1.337807 12 6 0 -1.120272 4.619573 -0.647627 13 9 0 -0.718380 5.812445 -0.190565 14 6 0 -2.429463 4.227969 -0.421608 15 6 0 -2.897431 3.001618 -0.893828 16 6 0 -2.011303 2.178467 -1.590047 17 6 0 -0.698562 2.572128 -1.806290 18 9 0 0.122919 1.738431 -2.452756 19 9 0 -2.404962 0.984768 -2.042800 20 9 0 -3.238825 5.049604 0.249554 21 6 0 4.251744 2.378152 0.109373 22 6 0 4.772136 1.109913 0.286781 23 9 0 6.068381 0.907902 0.052017 24 9 0 5.062324 3.347920 -0.327299 25 16 0 -4.604302 2.536405 -0.705145 26 16 0 -4.542037 1.663002 1.256782 27 6 0 -3.881196 0.060588 0.846485 28 6 0 -2.562401 -0.261685 1.164815 29 9 0 -1.766144 0.635750 1.751288 30 6 0 -2.051991 -1.519667 0.876865 31 9 0 -0.783908 -1.787106 1.208868 32 6 0 -2.839430 -2.494414 0.264822 33 16 0 -2.240831 -4.150494 0.029475 34 16 0 -1.387448 -4.017002 -1.928954 35 6 0 0.272285 -3.509356 -1.555807 36 6 0 1.155252 -4.345902 -0.870943 37 9 0 0.738350 -5.534730 -0.417676 38 6 0 2.470964 -3.974640 -0.651087 39 6 0 2.956560 -2.756159 -1.126456 40 6 0 2.080276 -1.918106 -1.815860 41 6 0 0.759260 -2.290240 -2.024728 42 9 0 -0.048498 -1.448020 -2.677106 43 9 0 2.490192 -0.731485 -2.272412 44 9 0 3.271537 -4.808753 0.015344 45 6 0 -4.152162 -2.160263 -0.071457 46 6 0 -4.668560 -0.908121 0.225773 47 9 0 -5.932995 -0.640282 -0.107069 48 9 0 -4.944309 -3.047504 -0.679437 49 17 0 2.031277 2.081661 3.958987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.147631 0.000000 3 C 3.000753 1.781315 0.000000 4 C 3.865186 2.764251 1.392213 0.000000 5 F 4.086061 3.001543 2.367504 1.335503 0.000000 6 C 5.003322 4.058386 2.416039 1.385978 2.341500 7 F 5.967637 5.100329 3.619819 2.339991 2.668356 8 C 5.418457 4.595701 2.815278 2.412304 3.615808 9 S 7.142176 6.362179 4.585168 4.053095 5.096161 10 S 7.422312 7.237024 5.518004 4.951320 5.872594 11 C 7.844106 7.625089 5.989107 5.057688 5.616723 12 C 9.039356 8.616906 6.968011 5.923586 6.369603 13 F 9.780587 9.195846 7.473455 6.527504 7.114940 14 C 9.669271 9.255322 7.719473 6.534763 6.716627 15 C 9.249252 9.025572 7.642765 6.415007 6.393258 16 C 8.078619 8.079222 6.756047 5.616815 5.634496 17 C 7.311776 7.335158 5.878109 4.887030 5.211128 18 F 6.276744 6.606860 5.272148 4.483038 4.866019 19 F 7.884850 8.111869 7.014453 5.908244 5.708151 20 F 10.872836 10.314750 8.774808 7.560800 7.696877 21 C 4.827191 4.062289 2.416580 2.762766 4.097813 22 C 3.639487 2.774696 1.397986 2.394291 3.623597 23 F 3.650109 3.015466 2.369647 3.619587 4.734623 24 F 5.709086 5.109366 3.624285 4.099740 5.434931 25 S 10.470116 10.266592 9.036233 7.743368 7.473821 26 S 10.273176 9.735555 8.671321 7.291027 6.760129 27 C 9.054426 8.680724 7.847171 6.509727 5.768144 28 C 7.808759 7.323296 6.549302 5.220215 4.400780 29 F 7.575993 6.809132 5.847011 4.462960 3.810035 30 C 7.010025 6.700652 6.223734 5.027459 4.006919 31 F 5.887384 5.436903 5.118422 4.015635 2.852703 32 C 7.609075 7.587021 7.285861 6.191004 5.149276 33 S 7.217375 7.433808 7.536260 6.681752 5.551997 34 S 6.370331 7.173007 7.243192 6.595931 5.752796 35 C 4.599539 5.462329 5.630919 5.172690 4.434502 36 C 4.061239 4.873327 5.473678 5.243088 4.426452 37 F 5.109971 5.774432 6.566408 6.319303 5.353955 38 C 2.771566 3.681566 4.527506 4.610610 4.000210 39 C 1.780272 3.018606 3.532441 3.759033 3.526273 40 C 2.763092 3.875458 3.747671 3.638309 3.516240 41 C 4.059246 5.020183 4.847492 4.409150 3.988308 42 F 5.102837 6.004505 5.487552 4.874360 4.597055 43 F 3.005694 4.056883 3.452225 3.436142 3.780666 44 F 3.015957 3.689013 4.976245 5.271443 4.649280 45 C 8.867551 8.892183 8.456397 7.294891 6.342679 46 C 9.516969 9.374283 8.704030 7.433985 6.601903 47 F 10.767983 10.682535 9.959942 8.679162 7.900869 48 F 9.647015 9.861979 9.544460 8.452490 7.484807 49 Cl 7.093055 5.329259 4.258584 3.494694 3.705072 6 7 8 9 10 6 C 0.000000 7 F 1.336492 0.000000 8 C 1.383924 2.357085 0.000000 9 S 2.760709 3.011167 1.776371 0.000000 10 S 3.753782 3.735830 3.020237 2.142751 0.000000 11 C 3.859795 3.237444 3.737295 3.034630 1.775413 12 C 4.651514 3.786531 4.589141 3.545978 2.770649 13 F 5.166553 4.455335 4.841015 3.395128 3.012440 14 C 5.382957 4.278924 5.612078 4.769776 4.063676 15 C 5.468077 4.315263 5.938052 5.474212 4.594864 16 C 4.802371 3.828083 5.298671 5.148632 4.057281 17 C 3.959003 3.261694 4.194102 4.034878 2.760003 18 F 3.825252 3.504929 4.046285 4.330304 2.996903 19 F 5.375536 4.478034 6.048445 6.200956 5.098103 20 F 6.383298 5.236437 6.593279 5.576361 5.107263 21 C 2.389100 3.617124 1.400533 2.757650 3.865987 22 C 2.763901 4.097722 2.420421 4.048392 5.035749 23 F 4.096165 5.430334 3.625402 5.088719 6.013872 24 F 3.618677 4.731529 2.377073 2.997778 3.996045 25 S 6.942355 5.704902 7.576303 7.183579 6.370627 26 S 6.661724 5.342765 7.557489 7.388176 7.169996 27 C 6.181950 4.985302 7.269256 7.510094 7.266037 28 C 5.038490 3.936448 6.235782 6.720994 6.714411 29 F 4.098392 2.908988 5.265057 5.662991 5.968175 30 C 5.200173 4.365382 6.485987 7.289057 7.268028 31 F 4.472170 3.915280 5.820575 6.886660 7.113573 32 C 6.445849 5.662878 7.698836 8.516892 8.277096 33 S 7.254032 6.738478 8.520854 9.596255 9.392210 34 S 7.164550 6.853980 8.238058 9.363031 8.806447 35 C 5.927387 5.900897 6.952291 8.277616 7.918089 36 C 6.257208 6.421333 7.302197 8.801663 8.710622 37 F 7.372577 7.458421 8.489250 9.986698 9.962189 38 C 5.780236 6.223542 6.703075 8.335215 8.425255 39 C 4.848990 5.460642 5.594547 7.232268 7.262175 40 C 4.397232 4.823472 5.112237 6.571269 6.275361 41 C 5.004884 5.071614 5.875198 7.152983 6.655405 42 F 5.114378 4.961780 5.878453 6.878822 6.039464 43 F 3.891537 4.457086 4.291029 5.651400 5.196798 44 F 6.567281 7.115747 7.465031 9.171843 9.468199 45 C 7.355932 6.416704 8.538675 9.133029 8.706709 46 C 7.248427 6.138551 8.357123 8.693831 8.259621 47 F 8.396270 7.234281 9.430758 9.602016 9.019830 48 F 8.577091 7.686940 9.741288 10.358671 9.796977 49 Cl 3.179628 3.232812 3.751629 4.306420 6.100888 11 12 13 14 15 11 C 0.000000 12 C 1.395078 0.000000 13 F 2.369276 1.339166 0.000000 14 C 2.422429 1.385070 2.343448 0.000000 15 C 2.820371 2.415923 3.625409 1.394963 0.000000 16 C 2.421817 2.764252 4.103168 2.395947 1.395535 17 C 1.394102 2.390057 3.620858 2.766798 2.419106 18 F 2.368352 3.620081 4.735280 4.103414 3.626073 19 F 3.626141 4.099846 5.438915 3.625909 2.372835 20 F 3.625959 2.340540 2.669883 1.334395 2.370257 21 C 4.917703 5.869887 6.048674 6.952862 7.246091 22 C 5.905321 6.921799 7.244821 7.879538 7.987155 23 F 7.066579 8.120513 8.376962 9.135672 9.255487 24 F 5.405296 6.320143 6.285628 7.543888 7.987402 25 S 4.597764 4.059724 5.108583 2.769785 1.779166 26 S 5.467805 4.906787 5.825207 3.722770 3.020223 27 C 5.664125 5.535288 6.645504 4.591585 3.556141 28 C 5.309636 5.402903 6.490956 4.763549 3.872906 29 F 4.680543 4.694975 5.627323 4.250353 3.724753 30 C 6.042259 6.393938 7.528465 5.904561 4.928706 31 F 6.163528 6.678716 7.727605 6.445729 5.640938 32 C 6.998677 7.375423 8.585460 6.769763 5.617134 33 S 8.312623 8.867254 10.080993 8.392717 7.241293 34 S 7.922697 8.735193 10.004383 8.446149 7.253452 35 C 7.327894 8.297197 9.473187 8.273575 7.271733 36 C 8.273964 9.252438 10.352073 9.303942 8.391115 37 F 9.427843 10.325561 11.442552 10.263787 9.290579 38 C 8.256832 9.314370 10.303932 9.557700 8.806064 39 C 7.290309 8.441046 9.370274 8.847830 8.214336 40 C 6.183433 7.372213 8.380661 7.749575 7.059136 41 C 6.206138 7.292089 8.438073 7.431352 6.531009 42 F 5.417422 6.487154 7.703634 6.555388 5.576359 43 F 5.364949 6.656516 7.579713 7.226663 6.697988 44 F 9.389380 10.422132 11.347761 10.693674 9.994231 45 C 7.245762 7.449195 8.681539 6.625693 5.375469 46 C 6.656383 6.626354 7.806616 5.640219 4.435816 47 F 7.331784 7.149865 8.296798 6.006125 4.805942 48 F 8.338753 8.567866 9.828334 7.702170 6.389644 49 Cl 6.009093 6.131407 6.220783 6.610178 6.977700 16 17 18 19 20 16 C 0.000000 17 C 1.387451 0.000000 18 F 2.343673 1.337085 0.000000 19 F 1.335990 2.342531 2.669504 0.000000 20 F 3.624136 4.100892 5.437615 4.740580 0.000000 21 C 6.492586 5.311584 4.901117 7.133380 7.953926 22 C 7.118942 6.037181 5.432801 7.546744 8.927376 23 F 8.342182 7.212106 6.504782 8.728786 10.189052 24 F 7.279997 5.998090 5.612998 8.017967 8.493384 25 S 2.763116 4.058152 5.102697 3.005660 3.015318 26 S 3.843793 4.998122 5.960551 3.989277 3.765892 27 C 3.730763 4.845019 5.452805 3.373624 5.065495 28 C 3.721198 4.509086 4.929323 3.444884 5.431854 29 F 3.688441 4.188753 4.739034 3.863290 4.889386 30 C 4.445617 5.076798 5.141188 3.862801 6.705029 31 F 5.006614 5.301074 5.163258 4.569950 7.327175 32 C 5.095306 5.877301 5.837612 4.197450 7.554598 33 S 6.536917 7.137386 6.813826 5.540052 9.256686 34 S 6.236016 6.626179 5.973323 5.105487 9.506673 35 C 6.129215 6.163581 5.325983 5.253757 9.425657 36 C 7.287769 7.222924 6.370789 6.516473 10.432591 37 F 8.272149 8.349497 7.577544 7.417903 11.326572 38 C 7.670273 7.364819 6.434168 7.092760 10.716801 39 C 7.017487 6.497133 5.476307 6.601526 10.060126 40 C 5.794301 5.280553 4.196088 5.347480 9.005984 41 C 5.275823 5.080904 4.101016 4.553933 8.662006 42 F 4.264471 4.164432 3.198936 3.445827 7.807857 43 F 5.403416 4.615115 3.425930 5.192378 8.520736 44 F 8.905444 8.576563 7.672740 8.368004 11.816381 45 C 5.070895 6.110035 6.256734 4.102453 7.274573 46 C 4.459287 5.657057 6.094015 3.722006 6.126923 47 F 5.052151 6.372301 6.916257 4.339914 6.305595 48 F 6.061560 7.132771 7.192123 4.956436 8.326755 49 Cl 6.866120 6.397734 6.698513 7.543530 7.095249 21 22 23 24 25 21 C 0.000000 22 C 1.382285 0.000000 23 F 2.337754 1.332731 0.000000 24 F 1.337226 2.338799 2.666405 0.000000 25 S 8.894832 9.536057 10.822729 9.707986 0.000000 26 S 8.897110 9.380865 10.705260 9.878867 2.148457 27 C 8.488766 8.734673 10.017145 9.600567 3.010001 28 C 7.383446 7.513166 8.780470 8.566918 3.936422 29 F 6.476637 6.717047 8.021307 7.635730 4.207337 30 C 7.451115 7.337003 8.515510 8.703844 5.046659 31 F 6.626920 6.333451 7.453539 7.931377 6.078782 32 C 8.605279 8.421852 9.537827 9.844857 5.418924 33 S 9.207776 8.770394 9.727841 10.473280 7.130237 34 S 8.766600 8.314759 9.152503 9.920027 7.402229 35 C 7.298744 6.706820 7.462707 8.454344 7.813830 36 C 7.467408 6.647412 7.252113 8.646135 8.975862 37 F 8.673836 7.805061 8.374805 9.879595 9.683480 38 C 6.641344 5.659300 6.105325 7.774309 9.615405 39 C 5.437456 4.498896 4.949502 6.506357 9.238797 40 C 5.184558 4.564659 5.232616 6.232132 8.109250 41 C 6.208520 5.745197 6.536647 7.292906 7.335229 42 F 6.395010 6.210166 7.100331 7.392100 6.365502 43 F 4.294859 3.891977 4.570995 5.200084 7.966635 44 F 7.254051 6.111962 6.364262 8.357969 10.793483 45 C 9.552778 9.511335 10.671850 10.738357 4.760744 46 C 9.507101 9.654166 10.890823 10.635313 3.568682 47 F 10.624815 10.854406 12.101867 11.698346 3.494919 48 F 10.706417 10.612587 11.724317 11.881000 5.594310 49 Cl 4.453976 4.684197 5.739366 5.400269 8.123535 26 27 28 29 30 26 S 0.000000 27 C 1.781231 0.000000 28 C 2.762577 1.394423 0.000000 29 F 3.000893 2.371271 1.335427 0.000000 30 C 4.058824 2.417462 1.387788 2.343534 0.000000 31 F 5.101869 3.624705 2.343477 2.670064 1.337828 32 C 4.600756 2.819866 2.423182 3.627596 1.394556 33 S 6.371700 4.592550 4.063895 5.108630 2.770375 34 S 7.236214 5.527077 5.005430 5.944384 3.814567 35 C 7.605369 5.980544 5.097509 5.681019 3.908838 36 C 8.549458 6.908873 5.886093 6.342516 4.618316 37 F 9.082600 7.365181 6.419053 7.003693 5.057921 38 C 9.198106 7.673052 6.512933 6.706727 5.368300 39 C 9.024287 7.653853 6.475435 6.487711 5.534238 40 C 8.131451 6.822203 5.760435 5.834525 4.948247 41 C 7.382423 5.941724 5.032062 5.403460 4.112925 42 F 6.733930 5.420439 4.742094 5.186818 4.080419 43 F 8.224416 7.137891 6.128943 6.014640 5.583064 44 F 10.221385 8.692690 7.485449 7.618028 6.316664 45 C 4.066150 2.418310 2.767727 4.102825 2.391735 46 C 2.773023 1.394138 2.394908 3.624190 2.764840 47 F 3.016615 2.368620 3.622420 4.737551 4.099223 48 F 5.108779 3.621999 4.103113 5.438338 3.622411 49 Cl 7.119385 6.980669 5.865198 4.624392 6.256367 31 32 33 34 35 31 F 0.000000 32 C 2.369953 0.000000 33 S 3.016487 1.776601 0.000000 34 S 3.896489 3.039602 2.140450 0.000000 35 C 3.424195 3.745340 3.039726 1.775291 0.000000 36 C 3.825362 4.547027 3.518852 2.773606 1.395879 37 F 4.359771 4.744453 3.315354 3.017694 2.369535 38 C 4.340384 5.588403 4.763938 4.064736 2.422642 39 C 4.514854 5.966378 5.503928 4.593924 2.820812 40 C 4.167696 5.372604 5.201998 4.055029 2.422505 41 C 3.618100 4.270163 4.084218 2.756671 1.394013 42 F 3.969458 4.187980 4.408545 2.992020 2.368400 43 F 4.894219 6.160385 6.274623 5.093985 3.626183 44 F 5.196295 6.539291 5.551550 5.110118 3.626632 45 C 3.622652 1.395710 2.761230 3.813321 4.857889 46 C 4.102390 2.421480 4.055291 5.007363 5.861092 47 F 5.436909 3.625775 5.096303 5.948403 6.988270 48 F 4.739539 2.372351 3.004652 3.892619 5.309820 49 Cl 5.518676 7.636171 8.516557 9.140527 8.047762 36 37 38 39 40 36 C 0.000000 37 F 1.338870 0.000000 38 C 1.384654 2.343141 0.000000 39 C 2.416046 3.625367 1.395162 0.000000 40 C 2.764548 4.103127 2.395551 1.394806 0.000000 41 C 2.390350 3.620741 2.766590 2.419112 1.388234 42 F 3.620629 4.735541 4.103200 3.625758 2.344015 43 F 4.100023 5.438764 3.625896 2.372766 1.335867 44 F 2.340598 2.670503 1.334463 2.369823 3.623292 45 C 5.795243 5.951806 6.891570 7.211245 6.476486 46 C 6.851125 7.145223 7.819541 7.961547 7.122859 47 F 8.034822 8.280032 9.057616 9.194578 8.292485 48 F 6.239164 6.208657 7.473062 7.918866 7.204984 49 Cl 8.087596 8.878978 7.623969 7.079716 7.024913 41 42 43 44 45 41 C 0.000000 42 F 1.336939 0.000000 43 F 2.342476 2.668736 0.000000 44 F 4.100773 5.437504 4.740089 0.000000 45 C 5.287175 4.912917 7.141883 7.882470 0.000000 46 C 6.036243 5.482989 7.584185 8.848974 1.386677 47 F 7.154442 6.471849 8.697535 10.105173 2.341575 48 F 5.908803 5.524309 7.948165 8.431183 1.335789 49 Cl 7.519068 7.798836 6.852352 8.035445 8.513127 46 47 48 49 46 C 0.000000 47 F 1.334660 0.000000 48 F 2.339317 2.664549 0.000000 49 Cl 8.231859 9.347267 9.822531 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.981774 1.500092 -0.738337 2 16 0 -4.825851 0.589685 1.200520 3 6 0 -3.801474 -0.804926 0.777678 4 6 0 -2.436625 -0.792576 1.052070 5 9 0 -1.868568 0.279650 1.609933 6 6 0 -1.649848 -1.903795 0.793019 7 9 0 -0.332012 -1.813890 0.996578 8 6 0 -2.186954 -3.042349 0.218164 9 16 0 -1.224959 -4.524587 0.036424 10 16 0 -0.351026 -4.184963 -1.890303 11 6 0 1.147328 -3.344270 -1.442794 12 6 0 2.184942 -4.008594 -0.788369 13 9 0 2.046589 -5.295124 -0.443311 14 6 0 3.371810 -3.362797 -0.483889 15 6 0 3.567539 -2.028050 -0.838944 16 6 0 2.535108 -1.360309 -1.499040 17 6 0 1.345050 -2.009720 -1.794078 18 9 0 0.372453 -1.321961 -2.401401 19 9 0 2.665171 -0.075135 -1.840042 20 9 0 4.329487 -4.043589 0.148557 21 6 0 -3.561086 -3.061932 -0.051780 22 6 0 -4.350466 -1.957206 0.207394 23 9 0 -5.654924 -2.022270 -0.057800 24 9 0 -4.130777 -4.143370 -0.594106 25 16 0 5.126823 -1.221043 -0.551184 26 16 0 4.838472 -0.554370 1.470762 27 6 0 3.849421 0.895373 1.166119 28 6 0 2.486464 0.894695 1.460673 29 9 0 1.896194 -0.201434 1.943836 30 6 0 1.717562 2.031704 1.255842 31 9 0 0.415864 1.987554 1.561483 32 6 0 2.282717 3.203289 0.753074 33 16 0 1.339400 4.703668 0.629280 34 16 0 0.572044 4.557115 -1.363511 35 6 0 -0.942191 3.670699 -1.093291 36 6 0 -1.999674 4.233186 -0.376481 37 9 0 -1.862396 5.440632 0.185481 38 6 0 -3.205504 3.567343 -0.235429 39 6 0 -3.402870 2.318041 -0.824298 40 6 0 -2.351491 1.753028 -1.545996 41 6 0 -1.140879 2.419926 -1.675839 42 9 0 -0.156102 1.832779 -2.363500 43 9 0 -2.482379 0.549529 -2.110798 44 9 0 -4.181748 4.146959 0.465846 45 6 0 3.642697 3.192647 0.439469 46 6 0 4.415987 2.061818 0.654231 47 9 0 5.714230 2.104858 0.347588 48 9 0 4.231589 4.279823 -0.066083 49 17 0 -1.530559 -2.622706 3.888010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532956 0.0481400 0.0305802 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9799.0132045119 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9798.8371795347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.39D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 8.60D-07 NBFU= 1142 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998820 0.001456 -0.002892 -0.048465 Ang= 5.57 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 82027323. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 5208. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 5229 5151. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 5208. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 5229 5151. Error on total polarization charges = 0.03123 SCF Done: E(RB3LYP) = -6158.91402319 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001489438 0.000494943 0.005292985 2 16 -0.000943312 0.000859644 -0.006273041 3 6 0.002379194 -0.002404369 0.002378853 4 6 0.002107954 0.001166403 0.001831841 5 9 -0.000989589 -0.001162670 -0.000741268 6 6 -0.007794773 -0.006027583 -0.005761582 7 9 0.000527701 0.000284131 0.000934680 8 6 0.008279930 0.007466066 0.003230068 9 16 -0.002282369 -0.001851659 -0.006510810 10 16 0.002000900 0.001352149 0.004075786 11 6 0.000003534 0.000607426 -0.001299892 12 6 -0.001496276 0.000424227 0.000646300 13 9 0.000082848 -0.000291633 0.000173156 14 6 0.004189913 -0.000866202 -0.001512029 15 6 -0.004714195 -0.001196030 -0.002019509 16 6 0.002469302 0.002867914 0.001802553 17 6 -0.000368727 -0.000856773 0.001648405 18 9 0.000184529 -0.000612086 -0.000942672 19 9 -0.001020603 -0.001528531 -0.001053611 20 9 -0.001601042 0.001188778 0.000970870 21 6 -0.003743364 -0.002422216 -0.002031939 22 6 -0.005045825 0.001823177 0.004329347 23 9 0.005082885 -0.001519831 -0.002180064 24 9 0.001191516 0.001743113 0.000118512 25 16 0.001632109 -0.001425766 0.005687080 26 16 0.000206683 0.000361896 -0.005719411 27 6 -0.002010276 0.004114848 0.002292862 28 6 0.000008369 -0.002642281 -0.001638249 29 9 0.000341551 0.000602504 0.000659878 30 6 0.000675063 0.000604055 0.001719595 31 9 -0.000786976 -0.000300936 -0.000446923 32 6 -0.000021336 -0.001678986 -0.000063980 33 16 0.001891764 0.001014083 -0.004663063 34 16 -0.002167060 -0.000698709 0.004359400 35 6 -0.000053140 -0.000853533 -0.001427818 36 6 0.001709696 -0.000137319 0.000728325 37 9 -0.000180321 -0.000011880 0.000090809 38 6 -0.004459755 0.001023571 -0.001586556 39 6 0.005227301 0.001270709 -0.001866914 40 6 -0.002440020 -0.002602699 0.001986907 41 6 0.000583898 0.000844815 0.001393891 42 9 -0.000397567 0.000726620 -0.000831617 43 9 0.000902682 0.001460351 -0.001185239 44 9 0.001510987 -0.001245823 0.000941015 45 6 -0.000953331 0.003374525 0.001344175 46 6 0.003815947 -0.003468168 -0.000965029 47 9 -0.002173224 0.000867750 -0.000435400 48 9 -0.000771443 -0.001448412 -0.000329661 49 17 0.000897703 0.000710397 0.002848984 ------------------------------------------------------------------- Cartesian Forces: Max 0.008279930 RMS 0.002543534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006504212 RMS 0.001182703 Search for a local minimum. Step number 6 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.56D-03 DEPred=-3.96D-03 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 2.4000D+00 2.1351D+00 Trust test= 8.99D-01 RLast= 7.12D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.00757 0.00837 0.00905 0.00912 Eigenvalues --- 0.01062 0.01430 0.01530 0.01591 0.01972 Eigenvalues --- 0.02000 0.02028 0.02076 0.02100 0.02116 Eigenvalues --- 0.02140 0.02165 0.02239 0.02300 0.02306 Eigenvalues --- 0.02314 0.02320 0.02343 0.02354 0.02363 Eigenvalues --- 0.02376 0.02388 0.02398 0.02402 0.02407 Eigenvalues --- 0.02424 0.02429 0.02433 0.02436 0.02452 Eigenvalues --- 0.02453 0.02458 0.02473 0.02499 0.02525 Eigenvalues --- 0.02615 0.02654 0.06129 0.08849 0.09525 Eigenvalues --- 0.11180 0.11770 0.12718 0.16348 0.16617 Eigenvalues --- 0.17251 0.24713 0.24828 0.24873 0.24924 Eigenvalues --- 0.24949 0.24950 0.24966 0.24972 0.24979 Eigenvalues --- 0.24981 0.24985 0.24986 0.24990 0.24991 Eigenvalues --- 0.24993 0.24993 0.24994 0.24996 0.24997 Eigenvalues --- 0.24997 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.25324 0.25487 0.27641 0.27734 Eigenvalues --- 0.28683 0.28961 0.29581 0.29623 0.29793 Eigenvalues --- 0.29835 0.29926 0.30040 0.30126 0.30166 Eigenvalues --- 0.32121 0.43171 0.43446 0.44045 0.44106 Eigenvalues --- 0.44212 0.44773 0.44807 0.45318 0.46713 Eigenvalues --- 0.47529 0.47982 0.48294 0.48337 0.49018 Eigenvalues --- 0.49216 0.49765 0.49991 0.50113 0.50145 Eigenvalues --- 0.50414 0.50755 0.50969 0.52346 0.52946 Eigenvalues --- 0.54021 0.54244 0.54784 0.55021 0.55654 Eigenvalues --- 0.56302 0.56471 0.56518 0.56815 0.56831 Eigenvalues --- 0.56982 0.57522 0.57829 0.58451 0.59610 Eigenvalues --- 0.60509 RFO step: Lambda=-1.88360558D-03 EMin= 7.11791843D-03 Quartic linear search produced a step of -0.04480. Iteration 1 RMS(Cart)= 0.06331952 RMS(Int)= 0.00082060 Iteration 2 RMS(Cart)= 0.00170485 RMS(Int)= 0.00007700 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00007700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05844 -0.00401 -0.00160 -0.00656 -0.00820 4.05023 R2 3.36423 -0.00087 0.00026 -0.00386 -0.00360 3.36063 R3 3.36620 -0.00218 -0.00007 -0.00632 -0.00641 3.35979 R4 2.63090 0.00024 -0.00038 0.00104 0.00065 2.63155 R5 2.64181 0.00023 -0.00013 -0.00032 -0.00039 2.64142 R6 2.52373 0.00118 0.00042 0.00009 0.00050 2.52424 R7 2.61912 0.00081 0.00028 0.00002 0.00023 2.61935 R8 2.52560 -0.00036 0.00014 -0.00194 -0.00180 2.52380 R9 2.61524 0.00650 0.00071 0.00837 0.00903 2.62427 R10 6.00863 0.00290 -0.02297 0.09794 0.07497 6.08360 R11 3.35685 -0.00035 -0.00026 -0.00095 -0.00123 3.35563 R12 2.64662 -0.00154 -0.00042 -0.00205 -0.00248 2.64414 R13 4.04921 -0.00378 -0.00127 -0.00763 -0.00888 4.04033 R14 3.35505 0.00124 0.00043 0.00219 0.00260 3.35765 R15 2.63632 0.00073 0.00009 0.00059 0.00067 2.63698 R16 2.63447 0.00084 0.00005 0.00108 0.00112 2.63559 R17 2.53066 -0.00018 -0.00006 -0.00027 -0.00032 2.53033 R18 2.61740 -0.00050 -0.00002 -0.00140 -0.00140 2.61600 R19 2.63610 0.00112 0.00002 0.00145 0.00150 2.63759 R20 2.52164 0.00219 0.00014 0.00306 0.00319 2.52484 R21 2.63718 0.00004 0.00001 -0.00018 -0.00021 2.63697 R22 3.36214 -0.00080 0.00022 -0.00330 -0.00310 3.35904 R23 2.62190 0.00001 0.00002 -0.00014 -0.00016 2.62174 R24 2.52466 0.00202 0.00008 0.00291 0.00299 2.52764 R25 2.52673 0.00095 -0.00003 0.00148 0.00145 2.52818 R26 2.61214 0.00108 0.00020 -0.00003 0.00022 2.61236 R27 2.52699 0.00195 0.00041 0.00127 0.00168 2.52867 R28 2.51850 0.00556 0.00064 0.00678 0.00741 2.52591 R29 4.05999 -0.00449 -0.00175 -0.00751 -0.00928 4.05072 R30 3.36604 -0.00131 0.00012 -0.00481 -0.00466 3.36138 R31 2.63508 0.00079 -0.00003 0.00131 0.00130 2.63637 R32 2.63454 0.00122 -0.00003 0.00204 0.00201 2.63655 R33 2.52359 0.00090 0.00008 0.00108 0.00116 2.52475 R34 2.62254 -0.00060 -0.00006 -0.00113 -0.00114 2.62140 R35 2.52813 -0.00080 0.00001 -0.00136 -0.00134 2.52678 R36 2.63533 -0.00011 -0.00012 -0.00018 -0.00028 2.63505 R37 3.35729 -0.00023 0.00027 -0.00221 -0.00191 3.35538 R38 2.63751 0.00092 -0.00006 0.00124 0.00118 2.63869 R39 4.04486 -0.00382 -0.00144 -0.00704 -0.00845 4.03642 R40 3.35481 0.00128 0.00050 0.00196 0.00247 3.35728 R41 2.63783 0.00062 0.00007 0.00034 0.00041 2.63824 R42 2.63430 0.00097 0.00009 0.00124 0.00132 2.63563 R43 2.53010 0.00010 -0.00006 0.00019 0.00013 2.53023 R44 2.61662 -0.00059 0.00001 -0.00170 -0.00169 2.61493 R45 2.63647 0.00124 0.00001 0.00177 0.00178 2.63826 R46 2.52177 0.00215 0.00014 0.00302 0.00315 2.52492 R47 2.63580 0.00036 0.00002 0.00022 0.00025 2.63605 R48 2.62338 0.00020 0.00002 0.00010 0.00013 2.62351 R49 2.52442 0.00198 0.00002 0.00307 0.00309 2.52751 R50 2.52645 0.00110 -0.00002 0.00167 0.00165 2.52810 R51 2.62044 -0.00117 0.00017 -0.00325 -0.00309 2.61735 R52 2.52427 0.00157 0.00009 0.00201 0.00210 2.52637 R53 2.52214 0.00234 0.00012 0.00324 0.00336 2.52550 A1 1.74566 0.00272 0.00108 0.00749 0.00833 1.75399 A2 1.73081 0.00187 0.00113 0.00554 0.00651 1.73732 A3 2.10602 -0.00058 -0.00004 0.00014 -0.00020 2.10582 A4 2.11333 0.00089 0.00029 0.00202 0.00217 2.11550 A5 2.06314 -0.00028 -0.00023 -0.00112 -0.00132 2.06183 A6 2.10185 -0.00032 -0.00021 -0.00051 -0.00087 2.10098 A7 2.10896 0.00054 0.00054 0.00073 0.00128 2.11024 A8 2.07181 -0.00019 -0.00038 0.00064 0.00011 2.07192 A9 2.06843 0.00047 -0.00032 0.00307 0.00275 2.07117 A10 2.11406 -0.00079 -0.00091 -0.00000 -0.00083 2.11323 A11 1.59144 0.00034 0.00392 -0.01795 -0.01416 1.57728 A12 2.09589 0.00039 -0.00063 0.00196 0.00132 2.09721 A13 1.39993 0.00071 0.00412 -0.00887 -0.00473 1.39520 A14 1.80583 -0.00162 0.00065 -0.01961 -0.01904 1.78678 A15 2.11624 -0.00110 -0.00035 -0.00084 -0.00154 2.11470 A16 2.06276 -0.00089 -0.00008 -0.00139 -0.00156 2.06120 A17 2.09434 0.00213 0.00065 0.00633 0.00697 2.10131 A18 1.75241 0.00416 0.00111 0.01284 0.01407 1.76648 A19 1.76462 0.00197 0.00140 0.00015 0.00161 1.76623 A20 2.11818 0.00055 0.00027 -0.00046 -0.00005 2.11812 A21 2.10537 0.00031 -0.00008 0.00299 0.00276 2.10813 A22 2.05846 -0.00085 -0.00021 -0.00235 -0.00255 2.05591 A23 2.09613 -0.00015 -0.00008 -0.00052 -0.00058 2.09555 A24 2.11581 0.00015 0.00008 0.00055 0.00058 2.11639 A25 2.07124 0.00000 0.00000 -0.00003 -0.00000 2.07124 A26 2.10646 0.00118 0.00016 0.00356 0.00371 2.11016 A27 2.07293 -0.00019 -0.00010 -0.00024 -0.00034 2.07260 A28 2.10377 -0.00099 -0.00007 -0.00335 -0.00341 2.10036 A29 2.06510 -0.00180 -0.00028 -0.00557 -0.00585 2.05925 A30 2.11275 0.00082 0.00027 0.00149 0.00178 2.11453 A31 2.10348 0.00099 0.00004 0.00454 0.00452 2.10801 A32 2.10735 0.00123 0.00019 0.00375 0.00393 2.11128 A33 2.10481 -0.00099 -0.00007 -0.00317 -0.00327 2.10154 A34 2.07086 -0.00024 -0.00012 -0.00037 -0.00051 2.07035 A35 2.11313 0.00010 0.00005 0.00007 0.00010 2.11322 A36 2.09866 0.00041 0.00003 0.00164 0.00159 2.10025 A37 2.07116 -0.00050 -0.00007 -0.00130 -0.00145 2.06971 A38 2.10946 0.00054 0.00024 0.00077 0.00106 2.11052 A39 2.10304 -0.00055 0.00004 -0.00170 -0.00173 2.10131 A40 2.07040 0.00002 -0.00028 0.00124 0.00090 2.07130 A41 2.10710 0.00091 -0.00010 0.00242 0.00218 2.10928 A42 2.10109 -0.00091 0.00018 -0.00279 -0.00298 2.09810 A43 2.07445 0.00004 -0.00006 0.00173 0.00131 2.07576 A44 1.74705 0.00365 0.00112 0.00993 0.01077 1.75782 A45 1.73769 0.00246 0.00068 0.00452 0.00498 1.74268 A46 2.10158 0.00048 0.00008 0.00213 0.00226 2.10384 A47 2.11544 0.00111 0.00014 0.00266 0.00273 2.11817 A48 2.06597 -0.00158 -0.00021 -0.00462 -0.00486 2.06112 A49 2.10466 -0.00063 -0.00008 -0.00188 -0.00196 2.10270 A50 2.10595 0.00090 0.00015 0.00261 0.00277 2.10872 A51 2.07258 -0.00027 -0.00008 -0.00074 -0.00081 2.07177 A52 2.06955 0.00057 -0.00000 0.00210 0.00207 2.07162 A53 2.11412 0.00018 0.00004 0.00033 0.00034 2.11445 A54 2.09949 -0.00075 -0.00004 -0.00232 -0.00239 2.09710 A55 2.11699 -0.00129 -0.00008 -0.00338 -0.00340 2.11359 A56 2.05950 -0.00050 -0.00005 -0.00146 -0.00156 2.05795 A57 2.10384 0.00181 0.00021 0.00559 0.00575 2.10959 A58 1.76950 0.00149 0.00033 0.00088 0.00136 1.77086 A59 1.77038 0.00328 0.00130 0.00553 0.00704 1.77742 A60 2.12132 0.00058 0.00010 0.00069 0.00080 2.12213 A61 2.10130 0.00033 0.00007 0.00204 0.00211 2.10340 A62 2.05802 -0.00091 -0.00018 -0.00260 -0.00280 2.05522 A63 2.09586 -0.00026 -0.00009 -0.00069 -0.00078 2.09508 A64 2.11563 0.00020 0.00007 0.00045 0.00050 2.11612 A65 2.07168 0.00006 0.00002 0.00024 0.00027 2.07196 A66 2.10691 0.00139 0.00017 0.00427 0.00443 2.11134 A67 2.07345 -0.00039 -0.00014 -0.00083 -0.00097 2.07248 A68 2.10279 -0.00100 -0.00004 -0.00348 -0.00352 2.09926 A69 2.11356 0.00089 0.00018 0.00174 0.00193 2.11548 A70 2.10295 0.00116 0.00012 0.00498 0.00507 2.10802 A71 2.06518 -0.00204 -0.00028 -0.00623 -0.00653 2.05866 A72 2.10730 0.00122 0.00020 0.00361 0.00381 2.11111 A73 2.10581 -0.00078 -0.00011 -0.00236 -0.00250 2.10331 A74 2.06996 -0.00044 -0.00009 -0.00107 -0.00120 2.06876 A75 2.11325 0.00013 0.00002 0.00047 0.00046 2.11371 A76 2.09903 0.00025 0.00004 0.00085 0.00085 2.09987 A77 2.07086 -0.00038 -0.00006 -0.00117 -0.00127 2.06959 A78 2.11157 0.00017 -0.00002 0.00055 0.00053 2.11210 A79 2.10413 -0.00058 0.00006 -0.00227 -0.00221 2.10191 A80 2.06745 0.00041 -0.00005 0.00178 0.00172 2.06917 A81 2.10894 0.00084 0.00010 0.00289 0.00300 2.11194 A82 2.10208 -0.00096 0.00007 -0.00380 -0.00373 2.09835 A83 2.07209 0.00012 -0.00017 0.00088 0.00070 2.07279 D1 -1.37462 0.00055 0.00103 -0.00465 -0.00355 -1.37817 D2 -1.45004 -0.00063 -0.00018 -0.03293 -0.03310 -1.48314 D3 1.75137 -0.00093 -0.00056 -0.04253 -0.04315 1.70822 D4 1.76524 -0.00047 -0.00255 0.00652 0.00381 1.76906 D5 -1.41684 0.00047 -0.00170 0.03701 0.03519 -1.38165 D6 -0.02674 0.00068 -0.00032 0.02069 0.02038 -0.00636 D7 3.07840 0.00158 -0.00160 0.04862 0.04704 3.12544 D8 -3.12898 -0.00026 -0.00114 -0.00901 -0.01013 -3.13911 D9 -0.02384 0.00064 -0.00242 0.01892 0.01653 -0.00731 D10 -3.08068 -0.00144 -0.00242 -0.04266 -0.04506 -3.12574 D11 0.02491 -0.00002 -0.00055 0.00190 0.00130 0.02621 D12 0.02139 -0.00054 -0.00160 -0.01288 -0.01443 0.00696 D13 3.12697 0.00088 0.00027 0.03169 0.03193 -3.12428 D14 3.07056 0.00014 -0.00362 0.02448 0.02089 3.09145 D15 0.03416 -0.00076 0.00622 -0.03038 -0.02417 0.00999 D16 -1.82519 0.00110 0.00316 0.00428 0.00742 -1.81777 D17 -0.10687 0.00102 -0.00487 0.05193 0.04710 -0.05977 D18 3.13992 0.00012 0.00497 -0.00294 0.00204 -3.14123 D19 1.28057 0.00198 0.00191 0.03172 0.03363 1.31420 D20 -3.03125 -0.00059 -0.00786 0.00261 -0.00523 -3.03648 D21 -0.04005 0.00071 -0.00581 0.03418 0.02831 -0.01173 D22 0.21717 -0.00151 0.00207 -0.05317 -0.05105 0.16613 D23 -3.07481 -0.00021 0.00412 -0.02161 -0.01750 -3.09230 D24 -1.29024 -0.00151 -0.00299 -0.03208 -0.03499 -1.32523 D25 1.70097 -0.00021 -0.00094 -0.00052 -0.00144 1.69952 D26 -1.56023 0.00049 -0.00033 0.04162 0.04120 -1.51902 D27 1.73444 -0.00057 -0.00237 0.01016 0.00764 1.74208 D28 0.03750 -0.00057 0.00191 -0.02803 -0.02613 0.01137 D29 -3.12972 -0.00020 0.00203 -0.01383 -0.01184 -3.14157 D30 3.03065 0.00043 0.00386 0.00249 0.00640 3.03706 D31 -0.13657 0.00080 0.00398 0.01669 0.02069 -0.11588 D32 1.57219 -0.00087 0.00289 -0.01577 -0.01333 1.55887 D33 1.21206 -0.00009 -0.00207 -0.01563 -0.01787 1.19419 D34 -1.98266 0.00001 -0.00251 -0.01152 -0.01416 -1.99682 D35 -0.03984 -0.00019 -0.00035 -0.00677 -0.00712 -0.04696 D36 3.10015 -0.00017 -0.00059 -0.00533 -0.00589 3.09426 D37 -3.12968 -0.00032 0.00007 -0.01094 -0.01088 -3.14055 D38 0.01031 -0.00029 -0.00017 -0.00950 -0.00965 0.00066 D39 -3.09338 0.00022 0.00063 0.00852 0.00912 -3.08426 D40 0.07220 -0.00036 0.00031 -0.01155 -0.01128 0.06092 D41 -0.00314 0.00035 0.00022 0.01255 0.01277 0.00963 D42 -3.12074 -0.00023 -0.00010 -0.00752 -0.00763 -3.12838 D43 -0.01269 -0.00001 0.00001 -0.00148 -0.00151 -0.01420 D44 3.13626 0.00009 0.00019 0.00297 0.00312 3.13938 D45 3.12732 0.00001 -0.00023 -0.00007 -0.00030 3.12703 D46 -0.00691 0.00012 -0.00005 0.00438 0.00433 -0.00258 D47 0.00746 0.00025 0.00010 0.00942 0.00952 0.01698 D48 -3.06904 -0.00009 -0.00045 0.00123 0.00075 -3.06829 D49 3.14157 0.00015 -0.00008 0.00491 0.00483 -3.13679 D50 0.06507 -0.00019 -0.00063 -0.00329 -0.00394 0.06112 D51 -0.00035 -0.00018 -0.00005 -0.00636 -0.00638 -0.00673 D52 3.12185 0.00023 0.00007 0.00663 0.00668 3.12853 D53 3.07651 0.00015 0.00051 0.00167 0.00225 3.07876 D54 -0.08448 0.00056 0.00062 0.01467 0.01531 -0.06917 D55 -1.50922 0.00001 0.00067 -0.01948 -0.01893 -1.52815 D56 1.69889 -0.00024 0.00012 -0.02747 -0.02755 1.67134 D57 -0.00174 -0.00011 -0.00012 -0.00472 -0.00486 -0.00661 D58 3.11623 0.00047 0.00020 0.01508 0.01523 3.13146 D59 -3.12431 -0.00051 -0.00023 -0.01744 -0.01766 3.14121 D60 -0.00634 0.00008 0.00008 0.00236 0.00243 -0.00391 D61 -0.02889 0.00047 0.00183 0.01783 0.01966 -0.00923 D62 -3.13502 -0.00091 -0.00001 -0.02597 -0.02602 3.12214 D63 3.13786 0.00011 0.00171 0.00394 0.00566 -3.13967 D64 0.03173 -0.00126 -0.00013 -0.03987 -0.04003 -0.00830 D65 -1.39033 0.00020 0.00192 -0.00331 -0.00147 -1.39180 D66 1.86394 0.00036 -0.00432 0.05485 0.05041 1.91434 D67 -1.29886 0.00051 -0.00399 0.06394 0.05989 -1.23898 D68 -0.02899 0.00033 0.00081 0.01238 0.01320 -0.01579 D69 3.11410 0.00033 0.00073 0.01345 0.01420 3.12830 D70 3.13322 0.00015 0.00049 0.00345 0.00394 3.13715 D71 -0.00688 0.00015 0.00041 0.00453 0.00494 -0.00194 D72 -3.12401 -0.00025 -0.00047 -0.01336 -0.01384 -3.13785 D73 0.03041 -0.00025 -0.00044 -0.01075 -0.01121 0.01920 D74 -0.00321 -0.00007 -0.00015 -0.00436 -0.00450 -0.00771 D75 -3.13197 -0.00008 -0.00012 -0.00175 -0.00187 -3.13384 D76 -3.13356 -0.00029 0.00002 -0.00993 -0.00992 3.13971 D77 -0.00112 0.00012 0.00022 0.00460 0.00481 0.00369 D78 0.00951 -0.00029 -0.00006 -0.00887 -0.00893 0.00058 D79 -3.14124 0.00012 0.00014 0.00565 0.00580 -3.13544 D80 -3.04212 -0.00080 -0.00256 -0.02448 -0.02698 -3.06910 D81 0.01876 -0.00046 -0.00109 -0.01362 -0.01470 0.00406 D82 0.09016 -0.00038 -0.00236 -0.00968 -0.01202 0.07814 D83 -3.13214 -0.00004 -0.00088 0.00118 0.00026 -3.13188 D84 -1.60698 -0.00005 0.00281 -0.00644 -0.00372 -1.61070 D85 1.61736 -0.00028 0.00131 -0.01724 -0.01602 1.60134 D86 -0.02886 0.00054 0.00135 0.01379 0.01514 -0.01372 D87 3.12219 0.00032 0.00078 0.00659 0.00737 3.12956 D88 3.03266 0.00073 0.00280 0.02413 0.02696 3.05961 D89 -0.09948 0.00050 0.00223 0.01694 0.01919 -0.08030 D90 1.55151 -0.00041 0.00260 -0.01373 -0.01106 1.54045 D91 1.15447 -0.00031 0.00019 -0.00513 -0.00495 1.14952 D92 -2.06536 -0.00029 0.00002 -0.00326 -0.00327 -2.06863 D93 -0.06051 -0.00015 -0.00013 -0.00478 -0.00493 -0.06544 D94 3.07571 -0.00016 -0.00040 -0.00629 -0.00671 3.06900 D95 -3.12573 -0.00022 0.00003 -0.00680 -0.00677 -3.13250 D96 0.01049 -0.00023 -0.00024 -0.00831 -0.00855 0.00194 D97 -3.06778 0.00031 0.00042 0.00995 0.01039 -3.05739 D98 0.08510 -0.00023 0.00000 -0.00616 -0.00615 0.07895 D99 -0.00164 0.00039 0.00027 0.01189 0.01215 0.01051 D100 -3.13195 -0.00015 -0.00015 -0.00422 -0.00439 -3.13633 D101 -0.01534 -0.00014 0.00007 -0.00288 -0.00282 -0.01816 D102 3.13565 0.00006 0.00034 0.00315 0.00349 3.13914 D103 3.12095 -0.00015 -0.00019 -0.00437 -0.00458 3.11637 D104 -0.01125 0.00005 0.00008 0.00167 0.00173 -0.00951 D105 -3.07220 -0.00008 -0.00032 0.00064 0.00031 -3.07189 D106 0.01083 0.00032 0.00006 0.01040 0.01046 0.02130 D107 0.05984 -0.00028 -0.00060 -0.00548 -0.00608 0.05376 D108 -3.14031 0.00012 -0.00021 0.00429 0.00407 -3.13624 D109 3.08135 0.00023 0.00035 0.00279 0.00317 3.08453 D110 -0.07710 0.00061 0.00064 0.01613 0.01679 -0.06032 D111 -0.00205 -0.00015 -0.00003 -0.00681 -0.00683 -0.00888 D112 3.12268 0.00022 0.00025 0.00654 0.00679 3.12946 D113 -0.00247 -0.00020 -0.00014 -0.00442 -0.00455 -0.00702 D114 3.12801 0.00033 0.00027 0.01145 0.01172 3.13973 D115 -3.12754 -0.00056 -0.00042 -0.01748 -0.01789 3.13776 D116 0.00294 -0.00003 -0.00000 -0.00161 -0.00161 0.00133 D117 0.02153 -0.00028 -0.00075 -0.00493 -0.00569 0.01583 D118 -3.13268 -0.00028 -0.00078 -0.00753 -0.00832 -3.14100 D119 -3.12932 -0.00006 -0.00019 0.00209 0.00191 -3.12741 D120 -0.00034 -0.00007 -0.00022 -0.00051 -0.00072 -0.00106 Item Value Threshold Converged? Maximum Force 0.006504 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.284500 0.001800 NO RMS Displacement 0.063877 0.001200 NO Predicted change in Energy=-1.002165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.662284 -2.301858 -0.883138 2 16 0 4.622012 -1.533216 1.117179 3 6 0 3.970488 0.089601 0.796246 4 6 0 2.628698 0.375924 1.034632 5 9 0 1.808977 -0.569474 1.502136 6 6 0 2.119529 1.644376 0.804304 7 9 0 0.814168 1.854737 0.992577 8 6 0 2.927615 2.663887 0.318414 9 16 0 2.321108 4.326361 0.171710 10 16 0 1.429568 4.273717 -1.770879 11 6 0 -0.223766 3.755106 -1.377799 12 6 0 -1.099661 4.588031 -0.680465 13 9 0 -0.684454 5.784422 -0.245541 14 6 0 -2.404683 4.204191 -0.423658 15 6 0 -2.891421 2.974747 -0.870520 16 6 0 -2.017152 2.137553 -1.564764 17 6 0 -0.706287 2.519989 -1.810041 18 9 0 0.094189 1.675200 -2.469905 19 9 0 -2.428317 0.942147 -2.001851 20 9 0 -3.199545 5.040024 0.250658 21 6 0 4.276694 2.378874 0.080577 22 6 0 4.786862 1.114686 0.309911 23 9 0 6.076468 0.880459 0.047805 24 9 0 5.096705 3.327040 -0.387523 25 16 0 -4.594983 2.521960 -0.641458 26 16 0 -4.512752 1.634070 1.307821 27 6 0 -3.881581 0.026138 0.883337 28 6 0 -2.581779 -0.340317 1.233418 29 9 0 -1.785806 0.518227 1.877106 30 6 0 -2.088967 -1.598343 0.919120 31 9 0 -0.836269 -1.903955 1.272996 32 6 0 -2.872986 -2.531594 0.241829 33 16 0 -2.281025 -4.177478 -0.063724 34 16 0 -1.392642 -3.957612 -1.993709 35 6 0 0.262171 -3.461817 -1.578889 36 6 0 1.137891 -4.321342 -0.912991 37 9 0 0.715102 -5.524310 -0.504482 38 6 0 2.451097 -3.959954 -0.668697 39 6 0 2.949827 -2.729503 -1.100404 40 6 0 2.076788 -1.865919 -1.762129 41 6 0 0.755724 -2.224855 -1.993081 42 9 0 -0.040644 -1.359104 -2.630272 43 9 0 2.496843 -0.668688 -2.185331 44 9 0 3.245093 -4.820209 -0.024661 45 6 0 -4.170329 -2.158922 -0.115610 46 6 0 -4.667893 -0.907344 0.207388 47 9 0 -5.916183 -0.598125 -0.156225 48 9 0 -4.960833 -3.009341 -0.778326 49 17 0 2.095359 2.232213 3.969391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.143292 0.000000 3 C 3.002996 1.777925 0.000000 4 C 3.870895 2.761328 1.392554 0.000000 5 F 4.102688 2.998359 2.367443 1.335769 0.000000 6 C 4.988570 4.056773 2.417321 1.386101 2.341910 7 F 5.966874 5.098376 3.621686 2.341192 2.669475 8 C 5.395500 4.596160 2.818308 2.416008 3.620382 9 S 7.108241 6.365745 4.589186 4.055268 5.099167 10 S 7.380834 7.228627 5.527498 4.949909 5.857736 11 C 7.797755 7.594263 5.979479 5.037385 5.579253 12 C 8.983966 8.569640 6.937071 5.880822 6.310608 13 F 9.715043 9.141303 7.428647 6.470523 7.045819 14 C 9.616746 9.201438 7.685104 6.489774 6.652179 15 C 9.214184 8.984674 7.628104 6.391808 6.347027 16 C 8.049091 8.046482 6.754282 5.607507 5.601174 17 C 7.275363 7.306700 5.879774 4.879683 5.180912 18 F 6.261175 6.607745 5.311080 4.515932 4.874031 19 F 7.877291 8.097093 7.035687 5.925728 5.702420 20 F 10.816518 10.253541 8.730047 7.505788 7.623513 21 C 4.794442 4.061802 2.417998 2.763678 4.099171 22 C 3.621002 2.773129 1.397780 2.393462 3.622926 23 F 3.604679 3.014106 2.370818 3.621533 4.735912 24 F 5.667349 5.109947 3.626388 4.101545 5.437167 25 S 10.441485 10.222048 9.019460 7.719865 7.427157 26 S 10.221209 9.670159 8.637850 7.256575 6.697584 27 C 9.029819 8.648547 7.852808 6.521424 5.755008 28 C 7.797686 7.302817 6.580893 5.263230 4.404936 29 F 7.559742 6.770971 5.872555 4.496428 3.774409 30 C 7.022996 6.714218 6.291363 5.115412 4.073383 31 F 5.919571 5.473076 5.225558 4.154595 2.971645 32 C 7.622246 7.611702 7.349230 6.273016 5.230590 33 S 7.238712 7.485892 7.617672 6.785664 5.674305 34 S 6.374718 7.192453 7.275091 6.642406 5.826730 35 C 4.603322 5.476906 5.657336 5.211449 4.500108 36 C 4.062088 4.902483 5.513757 5.299061 4.512174 37 F 5.109582 5.815716 6.618566 6.390890 5.456508 38 C 2.772115 3.713662 4.566563 4.661835 4.076787 39 C 1.778369 3.024067 3.547729 3.782219 3.569381 40 C 2.765404 3.857366 3.735698 3.626615 3.522488 41 C 4.061910 5.010016 4.844766 4.408982 4.008263 42 F 5.104781 5.984485 5.470736 4.854609 4.595804 43 F 3.008668 4.021234 3.411222 3.387737 3.752388 44 F 3.014549 3.742195 5.030538 5.338711 4.739439 45 C 8.867051 8.900368 8.494718 7.346787 6.394963 46 C 9.496637 9.355307 8.715634 7.454619 6.613650 47 F 10.739417 10.655961 9.956225 8.682275 7.901208 48 F 9.649658 9.879413 9.583904 8.505752 7.548761 49 Cl 7.119967 5.357009 4.263301 3.513270 3.744169 6 7 8 9 10 6 C 0.000000 7 F 1.335539 0.000000 8 C 1.388703 2.361330 0.000000 9 S 2.762942 3.008922 1.775723 0.000000 10 S 3.744469 3.723824 3.033289 2.138053 0.000000 11 C 3.835073 3.210512 3.741537 3.033759 1.776790 12 C 4.607909 3.732654 4.573734 3.535016 2.772146 13 F 5.109254 4.384202 4.806540 3.366518 3.012968 14 C 5.341257 4.229262 5.599697 4.764713 4.064642 15 C 5.448352 4.296155 5.947384 5.484849 4.600969 16 C 4.792477 3.825749 5.317341 5.160109 4.060241 17 C 3.948003 3.257148 4.213819 4.044186 2.763868 18 F 3.850117 3.541100 4.096404 4.354992 3.004024 19 F 5.389855 4.507009 6.085559 6.223690 5.102546 20 F 6.334784 5.177488 6.572115 5.567150 5.109062 21 C 2.390947 3.618777 1.399218 2.761399 3.889016 22 C 2.763994 4.098294 2.420103 4.051407 5.057726 23 F 4.100394 5.434484 3.628929 5.098266 6.034525 24 F 3.621518 4.734182 2.375515 3.002552 4.032092 25 S 6.924236 5.689830 7.584917 7.193707 6.374907 26 S 6.651374 5.340800 7.576180 7.432417 7.194254 27 C 6.215967 5.040413 7.324070 7.581007 7.300348 28 C 5.121078 4.050768 6.341600 6.851526 6.812196 29 F 4.203660 3.054262 5.408301 5.854657 6.144113 30 C 5.314118 4.511912 6.610109 7.423577 7.355084 31 F 4.641881 4.114650 5.995267 7.070975 7.250021 32 C 6.533017 5.779155 7.787545 8.603202 8.299109 33 S 7.349308 6.861750 8.606988 9.672142 9.386457 34 S 7.179588 6.897197 8.237401 9.333016 8.704556 35 C 5.933177 5.931517 6.944681 8.243757 7.825481 36 C 6.285102 6.471472 7.315251 8.795416 8.642689 37 F 7.421280 7.530029 8.521674 10.003609 9.905329 38 C 5.804152 6.264982 6.713920 8.329837 8.369687 39 C 4.842327 5.473287 5.576934 7.197136 7.197625 40 C 4.348629 4.798531 5.056848 6.491822 6.173661 41 C 4.965508 5.055753 5.827513 7.074968 6.537191 42 F 5.048124 4.917776 5.804289 6.764133 5.884620 43 F 3.798756 4.392968 4.190508 5.526032 5.073284 44 F 6.613995 7.176286 7.498679 9.195218 9.436360 45 C 7.407674 6.494825 8.592362 9.180425 8.687785 46 C 7.275759 6.188586 8.393911 8.731499 8.242326 47 F 8.397862 7.254922 9.438154 9.602659 8.961138 48 F 8.619357 7.755385 9.778341 10.379873 9.739882 49 Cl 3.219303 3.262722 3.769433 4.342671 6.128761 11 12 13 14 15 11 C 0.000000 12 C 1.395432 0.000000 13 F 2.369043 1.338995 0.000000 14 C 2.422490 1.384328 2.342658 0.000000 15 C 2.825363 2.418514 3.627062 1.395755 0.000000 16 C 2.422327 2.761995 4.100743 2.392340 1.395426 17 C 1.394695 2.389034 3.620036 2.764623 2.421635 18 F 2.370612 3.621044 4.737065 4.102107 3.627771 19 F 3.627978 4.099251 5.438135 3.623835 2.371885 20 F 3.627415 2.341111 2.669462 1.336085 2.370094 21 C 4.926968 5.862145 6.026367 6.944554 7.255448 22 C 5.909871 6.906238 7.214587 7.861392 7.988071 23 F 7.070282 8.110074 8.357331 9.121370 9.254859 24 F 5.428747 6.330155 6.283365 7.552583 8.010466 25 S 4.601128 4.060473 5.108096 2.770333 1.777528 26 S 5.486962 4.932378 5.856127 3.747999 3.028415 27 C 5.691884 5.567353 6.682351 4.620128 3.570815 28 C 5.399182 5.490741 6.580242 4.840435 3.938538 29 F 4.848893 4.855437 5.783721 4.388947 3.847899 30 C 6.116717 6.465958 7.604887 5.964237 4.975931 31 F 6.279080 6.784634 7.838376 6.530543 5.711396 32 C 7.011716 7.394888 8.612975 6.784761 5.617602 33 S 8.299699 8.866236 10.090667 8.390305 7.223422 34 S 7.825065 8.650922 9.922946 8.372831 7.180912 35 C 7.236059 8.213513 9.389721 8.198435 7.202519 36 C 8.203607 9.188995 10.290428 9.245214 8.334871 37 F 9.367588 10.275396 11.397948 10.216815 9.239857 38 C 8.196332 9.256136 10.245175 9.502205 8.756330 39 C 7.224873 8.373828 9.296543 8.786630 8.167711 40 C 6.085736 7.274152 8.273586 7.662983 6.993577 41 C 6.090805 7.181979 8.323252 7.333750 6.449626 42 F 5.268527 6.347573 7.558532 6.434911 5.477767 43 F 5.255832 6.544658 7.451581 7.132558 6.636018 44 F 9.348796 10.383734 11.311424 10.654527 9.956587 45 C 7.221095 7.434342 8.675536 6.610719 5.344161 46 C 6.633364 6.612087 7.800811 5.625666 4.403222 47 F 7.269558 7.097177 8.253234 5.955198 4.735484 48 F 8.279910 8.522810 9.792934 7.661248 6.332477 49 Cl 6.024116 6.113852 6.173427 6.590748 6.988853 16 17 18 19 20 16 C 0.000000 17 C 1.387367 0.000000 18 F 2.343248 1.337853 0.000000 19 F 1.337571 2.343452 2.668235 0.000000 20 F 3.621897 4.100413 5.438031 4.739322 0.000000 21 C 6.509830 5.331458 4.949087 7.166440 7.937555 22 C 7.131289 6.053409 5.482950 7.578445 8.899128 23 F 8.347896 7.221178 6.538971 8.748501 10.167967 24 F 7.308060 6.029063 5.664809 8.057278 8.495254 25 S 2.765044 4.060486 5.103778 3.006812 3.013928 26 S 3.838393 4.999509 5.957920 3.972097 3.800345 27 C 3.731939 4.853459 5.456224 3.357880 5.099461 28 C 3.780009 4.578369 4.993768 3.483566 5.504136 29 F 3.810802 4.332144 4.875395 3.954597 5.009056 30 C 4.486843 5.130378 5.193048 3.886042 6.763736 31 F 5.077515 5.393820 5.261693 4.621638 7.406017 32 C 5.079091 5.867133 5.818483 4.159172 7.578662 33 S 6.496336 7.098274 6.759083 5.476185 9.268487 34 S 6.142072 6.516451 5.845169 5.008026 9.447726 35 C 6.045533 6.064103 5.216423 5.178081 9.360129 36 C 7.217786 7.142093 6.282660 6.450409 10.382803 37 F 8.203265 8.272580 7.488749 7.344268 11.291582 38 C 7.612344 7.298041 6.368228 7.043903 10.666516 39 C 6.969559 6.436452 5.425091 6.574044 10.000284 40 C 5.729493 5.194612 4.119608 5.314008 8.920933 41 C 5.186801 4.968352 3.984397 4.490891 8.570704 42 F 4.155540 4.020351 3.041529 3.375153 7.695924 43 F 5.351285 4.535255 3.368611 5.185138 8.424503 44 F 8.858533 8.525226 7.622188 8.324759 11.782756 45 C 5.019554 6.063242 6.199138 4.026058 7.273334 46 C 4.408894 5.613461 6.042752 3.649253 6.126099 47 F 4.966926 6.292913 6.829765 4.236034 6.271713 48 F 5.981159 7.052594 7.096451 4.850248 8.303807 49 Cl 6.895548 6.429142 6.766053 7.601555 7.053282 21 22 23 24 25 21 C 0.000000 22 C 1.382403 0.000000 23 F 2.342116 1.336655 0.000000 24 F 1.338117 2.340284 2.671181 0.000000 25 S 8.902160 9.534387 10.818941 9.728383 0.000000 26 S 8.905909 9.367412 10.690517 9.903636 2.143548 27 C 8.528612 8.755321 10.029492 9.649904 3.010493 28 C 7.467375 7.567481 8.823901 8.662337 3.969985 29 F 6.591163 6.783202 8.080403 7.770903 4.271954 30 C 7.552685 7.416784 8.577762 8.809120 5.068768 31 F 6.775460 6.454403 7.552482 8.082129 6.114065 32 C 8.675057 8.483706 9.579796 9.911390 5.411458 33 S 9.274171 8.837513 9.769487 10.528701 7.111304 34 S 8.751862 8.319924 9.130297 9.887245 7.353123 35 C 7.279003 6.707069 7.436905 8.419065 7.763782 36 C 7.465397 6.660396 7.236810 8.628214 8.931425 37 F 8.688356 7.830627 8.370803 9.877172 9.641484 38 C 6.638897 5.671458 6.089852 7.757486 9.574089 39 C 5.408401 4.487925 4.911833 6.465215 9.203947 40 C 5.123809 4.530105 5.178407 6.162489 8.063616 41 C 6.155615 5.718948 6.489877 7.228103 7.279368 42 F 6.321438 6.170018 7.043210 7.306314 6.305557 43 F 4.194024 3.827641 4.494493 5.094825 7.928289 44 F 7.273380 6.141007 6.365497 8.362883 10.758934 45 C 9.590739 9.546144 10.689313 10.772541 4.729430 46 C 9.530001 9.669100 10.893255 10.659798 3.533551 47 F 10.621362 10.849248 12.085178 11.693764 3.422857 48 F 10.728582 10.639991 11.731797 11.893550 5.545076 49 Cl 4.461233 4.678124 5.749374 5.402723 8.130470 26 27 28 29 30 26 S 0.000000 27 C 1.778766 0.000000 28 C 2.762679 1.395109 0.000000 29 F 3.000904 2.371075 1.336040 0.000000 30 C 4.058856 2.419438 1.387183 2.342970 0.000000 31 F 5.102486 3.626433 2.343787 2.670868 1.337117 32 C 4.601949 2.823259 2.422757 3.627327 1.394406 33 S 6.374624 4.596639 4.061630 5.105067 2.766732 34 S 7.204311 5.508400 4.991315 5.930507 3.812557 35 C 7.556524 5.949712 5.073548 5.654985 3.903900 36 C 8.504628 6.879133 5.855901 6.305083 4.602605 37 F 9.047503 7.339142 6.384631 6.959795 5.030176 38 C 9.148493 7.642025 6.484571 6.669824 5.358223 39 C 8.973873 7.628690 6.461703 6.468349 5.545038 40 C 8.068243 6.788264 5.744825 5.817887 4.961271 41 C 7.317383 5.902995 5.010061 5.381656 4.118944 42 F 6.668390 5.386756 4.735335 5.185212 4.105003 43 F 8.163285 7.112229 6.130912 6.021067 5.615294 44 F 10.179262 8.666084 7.456852 7.577965 6.302646 45 C 4.065735 2.419868 2.765989 4.101706 2.391021 46 C 2.773771 1.395200 2.392933 3.623069 2.763132 47 F 3.015914 2.368544 3.621577 4.737160 4.099315 48 F 5.110191 3.624920 4.102524 5.438368 3.622134 49 Cl 7.149046 7.079145 5.998256 4.730628 6.440954 31 32 33 34 35 31 F 0.000000 32 C 2.367584 0.000000 33 S 3.007166 1.775588 0.000000 34 S 3.898515 3.036869 2.135979 0.000000 35 C 3.430270 3.742932 3.045611 1.776597 0.000000 36 C 3.810460 4.541359 3.525754 2.775581 1.396097 37 F 4.321244 4.731565 3.314363 3.019093 2.369256 38 C 4.336366 5.587050 4.775593 4.065709 2.422392 39 C 4.544126 5.978788 5.525681 4.600357 2.826433 40 C 4.207057 5.381378 5.217128 4.057802 2.423489 41 C 3.647557 4.272757 4.093532 2.760059 1.394713 42 F 4.020619 4.200697 4.421506 2.997558 2.370338 43 F 4.959389 6.180339 6.296098 5.097238 3.628099 44 F 5.181309 6.537558 5.563507 5.111733 3.627489 45 C 3.620662 1.396333 2.765272 3.805008 4.846213 46 C 4.100012 2.420964 4.057637 4.987607 5.832808 47 F 5.436303 3.627368 5.102421 5.926628 6.956778 48 F 4.737281 2.372354 3.009414 3.886947 5.303339 49 Cl 5.742200 7.827709 8.746593 9.275701 8.158796 36 37 38 39 40 36 C 0.000000 37 F 1.338941 0.000000 38 C 1.383759 2.342617 0.000000 39 C 2.419129 3.627680 1.396106 0.000000 40 C 2.762547 4.101181 2.391795 1.394939 0.000000 41 C 2.389122 3.619942 2.763847 2.421906 1.388302 42 F 3.621167 4.736990 4.101337 3.627865 2.343939 43 F 4.099693 5.438467 3.624183 2.372598 1.337501 44 F 2.340577 2.669614 1.336133 2.369695 3.620989 45 C 5.786975 5.945124 6.884250 7.210548 6.467098 46 C 6.827720 7.127395 7.795252 7.941047 7.091444 47 F 8.012178 8.268163 9.031937 9.167354 8.250686 48 F 6.239705 6.214201 7.473445 7.922158 7.197457 49 Cl 8.228212 9.060038 7.744762 7.145037 7.045945 41 42 43 44 45 41 C 0.000000 42 F 1.337811 0.000000 43 F 2.343098 2.667112 0.000000 44 F 4.099694 5.437326 4.739567 0.000000 45 C 5.272120 4.900769 7.138328 7.879036 0.000000 46 C 5.999460 5.446819 7.557479 8.830611 1.385043 47 F 7.108772 6.420433 8.654551 10.088225 2.342166 48 F 5.896616 5.510104 7.941993 8.437089 1.336900 49 Cl 7.563804 7.811249 6.815938 8.186024 8.673416 46 47 48 49 46 C 0.000000 47 F 1.336435 0.000000 48 F 2.340051 2.667146 0.000000 49 Cl 8.351709 9.445439 9.990222 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.817448 1.927273 -0.678281 2 16 0 -4.729792 1.000210 1.252151 3 6 0 -3.861350 -0.490888 0.823838 4 6 0 -2.500396 -0.620895 1.088620 5 9 0 -1.825511 0.378532 1.663036 6 6 0 -1.822226 -1.788177 0.774271 7 9 0 -0.506051 -1.843522 0.994009 8 6 0 -2.475305 -2.857722 0.175892 9 16 0 -1.650914 -4.408880 -0.083877 10 16 0 -0.722279 -4.073642 -1.980327 11 6 0 0.836961 -3.381615 -1.483485 12 6 0 1.796102 -4.151485 -0.824259 13 9 0 1.530942 -5.424602 -0.505240 14 6 0 3.031657 -3.625829 -0.487429 15 6 0 3.363653 -2.309784 -0.812904 16 6 0 2.405476 -1.535754 -1.468640 17 6 0 1.163636 -2.061775 -1.794094 18 9 0 0.276654 -1.273676 -2.412167 19 9 0 2.666819 -0.263946 -1.790047 20 9 0 3.911506 -4.407056 0.145560 21 6 0 -3.843324 -2.729999 -0.088727 22 6 0 -4.521893 -1.566972 0.224242 23 9 0 -5.823626 -1.479632 -0.066465 24 9 0 -4.518115 -3.732148 -0.663976 25 16 0 4.985757 -1.662103 -0.482912 26 16 0 4.734709 -0.964213 1.528237 27 6 0 3.908419 0.579272 1.213746 28 6 0 2.562687 0.742975 1.543195 29 9 0 1.870024 -0.263677 2.083447 30 6 0 1.916729 1.949169 1.314918 31 9 0 0.625601 2.058530 1.644931 32 6 0 2.588587 3.030982 0.746888 33 16 0 1.792946 4.606742 0.555448 34 16 0 0.993521 4.441612 -1.418396 35 6 0 -0.591895 3.702067 -1.108837 36 6 0 -1.590986 4.380349 -0.408238 37 9 0 -1.341834 5.588004 0.113540 38 6 0 -2.851072 3.832480 -0.244491 39 6 0 -3.171223 2.589865 -0.794513 40 6 0 -2.174364 1.906867 -1.491392 41 6 0 -0.906526 2.452175 -1.641755 42 9 0 0.013988 1.755004 -2.317288 43 9 0 -2.421170 0.706502 -2.027227 44 9 0 -3.768695 4.523937 0.437497 45 6 0 3.932901 2.861456 0.409508 46 6 0 4.582482 1.661493 0.647159 47 9 0 5.869980 1.548841 0.306986 48 9 0 4.621728 3.861021 -0.150570 49 17 0 -1.805678 -2.639442 3.878942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532212 0.0480861 0.0306360 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9795.2839621367 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9795.1081719141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.48D-06 NBF= 1150 NBsUse= 1142 1.00D-06 EigRej= 9.05D-07 NBFU= 1142 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998993 -0.001834 0.000627 0.044831 Ang= -5.14 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81619968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 5214. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2538 986. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 5214. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 5214 5130. Error on total polarization charges = 0.03135 SCF Done: E(RB3LYP) = -6158.91536287 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000829521 0.000699216 0.003969023 2 16 -0.000336466 -0.000339380 -0.004237723 3 6 0.001797995 -0.000947184 0.001202177 4 6 0.001009265 0.001521226 -0.000187277 5 9 -0.001448643 -0.001080380 0.000059128 6 6 -0.003667877 -0.003167014 -0.002363038 7 9 -0.000080959 0.000019268 -0.000298182 8 6 0.004110677 0.003467436 0.001513826 9 16 -0.001449560 -0.001032071 -0.004580089 10 16 0.001542768 0.000398467 0.003447951 11 6 -0.000143885 0.000042581 -0.000573751 12 6 -0.000795698 0.000311337 0.000572747 13 9 0.000005134 0.000005022 0.000007360 14 6 0.001764508 -0.000373121 -0.001044326 15 6 -0.002295525 -0.000693576 -0.000576794 16 6 0.001078524 0.001310442 0.000582624 17 6 -0.000011000 -0.000341320 -0.000000731 18 9 -0.000011674 0.000123985 -0.000039544 19 9 -0.000342342 -0.000850293 -0.000389771 20 9 -0.000650187 0.000766018 0.000582782 21 6 -0.002229180 -0.000828104 -0.000265022 22 6 -0.002925076 0.000033219 0.000991419 23 9 0.002343780 -0.000330951 -0.000390902 24 9 0.000823323 0.000963559 -0.000171436 25 16 0.000922812 -0.001224690 0.004236611 26 16 0.000290610 0.000926944 -0.004360498 27 6 -0.001005400 0.001836045 0.001393939 28 6 -0.000356684 -0.001141621 -0.000968733 29 9 0.000640352 0.000543951 0.000584128 30 6 0.000303679 0.000237538 0.000270983 31 9 0.000259324 -0.000013276 0.000190655 32 6 -0.000386866 -0.000804386 0.000155403 33 16 0.001530364 0.000349258 -0.003549732 34 16 -0.001579843 -0.000317473 0.003278321 35 6 -0.000030011 -0.000102649 -0.000474736 36 6 0.000783171 -0.000346040 0.000423378 37 9 -0.000056622 -0.000031357 0.000030115 38 6 -0.001725473 0.000526240 -0.001018835 39 6 0.002393512 0.000851292 -0.000559846 40 6 -0.001240269 -0.001390080 0.000580720 41 6 0.000029645 0.000539643 -0.000031174 42 9 -0.000024390 -0.000039779 -0.000045127 43 9 0.000349056 0.000653960 -0.000490983 44 9 0.000662834 -0.000826756 0.000604731 45 6 -0.000283387 0.001590256 0.000427069 46 6 0.002068853 -0.001712686 -0.000619294 47 9 -0.001221787 0.000346413 -0.000183541 48 9 -0.000463412 -0.000700787 -0.000109422 49 17 0.000881551 0.000571658 0.002425418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004580089 RMS 0.001438903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003770512 RMS 0.000711964 Search for a local minimum. Step number 7 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.34D-03 DEPred=-1.00D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 3.5907D+00 6.6267D-01 Trust test= 1.34D+00 RLast= 2.21D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.00731 0.00788 0.00894 0.00907 Eigenvalues --- 0.01085 0.01438 0.01522 0.01586 0.01735 Eigenvalues --- 0.01990 0.02006 0.02025 0.02077 0.02114 Eigenvalues --- 0.02116 0.02163 0.02201 0.02298 0.02307 Eigenvalues --- 0.02314 0.02316 0.02334 0.02344 0.02358 Eigenvalues --- 0.02377 0.02388 0.02400 0.02402 0.02405 Eigenvalues --- 0.02412 0.02424 0.02429 0.02434 0.02438 Eigenvalues --- 0.02452 0.02453 0.02457 0.02481 0.02508 Eigenvalues --- 0.02572 0.03435 0.06058 0.08800 0.09470 Eigenvalues --- 0.10630 0.11564 0.12611 0.15955 0.16620 Eigenvalues --- 0.17221 0.22008 0.24884 0.24927 0.24939 Eigenvalues --- 0.24962 0.24969 0.24975 0.24983 0.24985 Eigenvalues --- 0.24988 0.24989 0.24992 0.24993 0.24995 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25035 0.25313 0.25761 0.26858 0.27650 Eigenvalues --- 0.27821 0.28873 0.28963 0.29592 0.29754 Eigenvalues --- 0.29802 0.29947 0.30100 0.30156 0.30166 Eigenvalues --- 0.34083 0.43193 0.43311 0.44037 0.44106 Eigenvalues --- 0.44184 0.44765 0.44924 0.45278 0.46775 Eigenvalues --- 0.47293 0.47956 0.48294 0.48342 0.48963 Eigenvalues --- 0.49213 0.49564 0.49946 0.50100 0.50143 Eigenvalues --- 0.50371 0.50755 0.50970 0.52375 0.52912 Eigenvalues --- 0.54015 0.54054 0.54782 0.54898 0.55407 Eigenvalues --- 0.55660 0.56471 0.56518 0.56815 0.56932 Eigenvalues --- 0.56983 0.57144 0.57823 0.58114 0.59751 Eigenvalues --- 0.60246 RFO step: Lambda=-1.71171762D-03 EMin= 6.51447846D-03 Quartic linear search produced a step of 0.91044. Iteration 1 RMS(Cart)= 0.18540904 RMS(Int)= 0.00469772 Iteration 2 RMS(Cart)= 0.01232064 RMS(Int)= 0.00046559 Iteration 3 RMS(Cart)= 0.00006253 RMS(Int)= 0.00046525 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00046525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05023 -0.00325 -0.00747 -0.01349 -0.02099 4.02924 R2 3.36063 -0.00076 -0.00327 -0.00343 -0.00666 3.35397 R3 3.35979 -0.00056 -0.00583 -0.00175 -0.00760 3.35220 R4 2.63155 0.00096 0.00059 0.00259 0.00292 2.63447 R5 2.64142 -0.00018 -0.00035 -0.00103 -0.00122 2.64020 R6 2.52424 0.00167 0.00046 0.00280 0.00325 2.52749 R7 2.61935 0.00017 0.00021 -0.00128 -0.00142 2.61794 R8 2.52380 0.00004 -0.00164 -0.00086 -0.00250 2.52130 R9 2.62427 0.00318 0.00822 0.00656 0.01466 2.63893 R10 6.08360 0.00248 0.06826 0.08780 0.15606 6.23966 R11 3.35563 -0.00025 -0.00112 0.00021 -0.00092 3.35471 R12 2.64414 -0.00129 -0.00226 -0.00369 -0.00577 2.63837 R13 4.04033 -0.00332 -0.00808 -0.01397 -0.02205 4.01828 R14 3.35765 0.00032 0.00237 0.00142 0.00373 3.36137 R15 2.63698 0.00043 0.00061 0.00096 0.00177 2.63875 R16 2.63559 0.00001 0.00102 -0.00115 -0.00036 2.63523 R17 2.53033 0.00001 -0.00029 0.00015 -0.00015 2.53019 R18 2.61600 -0.00039 -0.00128 -0.00102 -0.00189 2.61411 R19 2.63759 0.00073 0.00136 0.00216 0.00374 2.64133 R20 2.52484 0.00116 0.00291 0.00301 0.00592 2.53075 R21 2.63697 0.00016 -0.00019 -0.00017 -0.00061 2.63636 R22 3.35904 -0.00080 -0.00282 -0.00411 -0.00699 3.35205 R23 2.62174 -0.00013 -0.00014 -0.00131 -0.00192 2.61982 R24 2.52764 0.00099 0.00272 0.00223 0.00495 2.53259 R25 2.52818 -0.00007 0.00132 -0.00022 0.00110 2.52928 R26 2.61236 0.00058 0.00020 0.00078 0.00132 2.61368 R27 2.52867 0.00125 0.00153 0.00221 0.00375 2.53242 R28 2.52591 0.00240 0.00675 0.00443 0.01118 2.53709 R29 4.05072 -0.00377 -0.00844 -0.01584 -0.02430 4.02642 R30 3.36138 -0.00035 -0.00424 -0.00163 -0.00584 3.35554 R31 2.63637 0.00059 0.00118 0.00101 0.00206 2.63844 R32 2.63655 0.00075 0.00183 0.00228 0.00427 2.64081 R33 2.52475 0.00102 0.00106 0.00206 0.00311 2.52786 R34 2.62140 0.00017 -0.00104 0.00035 -0.00098 2.62042 R35 2.52678 0.00030 -0.00122 0.00061 -0.00061 2.52617 R36 2.63505 0.00061 -0.00026 0.00154 0.00111 2.63615 R37 3.35538 0.00023 -0.00174 0.00102 -0.00070 3.35468 R38 2.63869 0.00028 0.00107 0.00033 0.00157 2.64026 R39 4.03642 -0.00334 -0.00769 -0.01406 -0.02170 4.01472 R40 3.35728 0.00012 0.00225 0.00027 0.00256 3.35984 R41 2.63824 0.00040 0.00038 0.00099 0.00154 2.63978 R42 2.63563 0.00009 0.00120 -0.00056 0.00050 2.63612 R43 2.53023 0.00006 0.00012 0.00015 0.00028 2.53051 R44 2.61493 -0.00035 -0.00154 -0.00098 -0.00219 2.61274 R45 2.63826 0.00065 0.00162 0.00186 0.00367 2.64192 R46 2.52492 0.00122 0.00287 0.00318 0.00605 2.53098 R47 2.63605 0.00028 0.00023 0.00032 0.00040 2.63645 R48 2.62351 -0.00015 0.00012 -0.00098 -0.00115 2.62236 R49 2.52751 0.00085 0.00281 0.00182 0.00464 2.53215 R50 2.52810 0.00001 0.00150 0.00004 0.00154 2.52963 R51 2.61735 -0.00062 -0.00281 -0.00231 -0.00480 2.61255 R52 2.52637 0.00077 0.00191 0.00170 0.00362 2.52999 R53 2.52550 0.00127 0.00306 0.00310 0.00616 2.53165 A1 1.75399 0.00067 0.00759 0.00894 0.01548 1.76946 A2 1.73732 0.00194 0.00592 0.01248 0.01852 1.75584 A3 2.10582 0.00053 -0.00018 0.00358 0.00193 2.10775 A4 2.11550 -0.00001 0.00197 0.00057 0.00334 2.11884 A5 2.06183 -0.00052 -0.00120 -0.00415 -0.00540 2.05642 A6 2.10098 0.00040 -0.00079 0.00125 0.00003 2.10100 A7 2.11024 0.00016 0.00117 0.00149 0.00294 2.11318 A8 2.07192 -0.00057 0.00010 -0.00272 -0.00306 2.06887 A9 2.07117 0.00017 0.00250 0.00033 0.00148 2.07265 A10 2.11323 -0.00024 -0.00076 0.00083 -0.00042 2.11281 A11 1.57728 0.00003 -0.01289 -0.01381 -0.02704 1.55025 A12 2.09721 0.00007 0.00121 0.00056 0.00043 2.09764 A13 1.39520 0.00112 -0.00431 0.00601 0.00187 1.39706 A14 1.78678 -0.00115 -0.01734 -0.02002 -0.03755 1.74923 A15 2.11470 -0.00037 -0.00140 0.00085 -0.00260 2.11210 A16 2.06120 -0.00042 -0.00142 -0.00261 -0.00420 2.05699 A17 2.10131 0.00084 0.00634 0.00391 0.01090 2.11221 A18 1.76648 0.00183 0.01281 0.01326 0.02531 1.79179 A19 1.76623 -0.00019 0.00147 0.00295 0.00424 1.77047 A20 2.11812 0.00062 -0.00005 0.00479 0.00586 2.12398 A21 2.10813 -0.00050 0.00252 -0.00341 -0.00230 2.10583 A22 2.05591 -0.00011 -0.00232 -0.00036 -0.00273 2.05318 A23 2.09555 0.00008 -0.00053 0.00088 0.00041 2.09597 A24 2.11639 -0.00016 0.00053 -0.00113 -0.00076 2.11563 A25 2.07124 0.00008 -0.00000 0.00025 0.00030 2.07154 A26 2.11016 0.00050 0.00338 0.00254 0.00578 2.11594 A27 2.07260 -0.00032 -0.00031 -0.00199 -0.00225 2.07034 A28 2.10036 -0.00018 -0.00310 -0.00041 -0.00347 2.09690 A29 2.05925 -0.00069 -0.00532 -0.00340 -0.00875 2.05050 A30 2.11453 0.00013 0.00162 0.00109 0.00378 2.11832 A31 2.10801 0.00058 0.00412 0.00304 0.00586 2.11387 A32 2.11128 0.00035 0.00358 0.00186 0.00558 2.11686 A33 2.10154 -0.00020 -0.00298 -0.00111 -0.00420 2.09734 A34 2.07035 -0.00015 -0.00047 -0.00081 -0.00138 2.06897 A35 2.11322 0.00011 0.00009 0.00069 0.00092 2.11414 A36 2.10025 -0.00014 0.00145 -0.00133 -0.00003 2.10022 A37 2.06971 0.00003 -0.00132 0.00059 -0.00088 2.06883 A38 2.11052 0.00025 0.00096 0.00064 0.00148 2.11200 A39 2.10131 -0.00013 -0.00158 -0.00059 -0.00228 2.09903 A40 2.07130 -0.00012 0.00082 0.00007 0.00077 2.07207 A41 2.10928 0.00077 0.00198 0.00394 0.00536 2.11463 A42 2.09810 -0.00030 -0.00271 -0.00110 -0.00433 2.09378 A43 2.07576 -0.00047 0.00119 -0.00284 -0.00217 2.07359 A44 1.75782 0.00041 0.00981 0.00568 0.01403 1.77185 A45 1.74268 0.00219 0.00454 0.01336 0.01738 1.76006 A46 2.10384 0.00058 0.00206 0.00280 0.00396 2.10780 A47 2.11817 0.00027 0.00248 0.00199 0.00536 2.12353 A48 2.06112 -0.00085 -0.00442 -0.00485 -0.00930 2.05182 A49 2.10270 -0.00005 -0.00178 -0.00085 -0.00271 2.09999 A50 2.10872 0.00036 0.00252 0.00238 0.00502 2.11374 A51 2.07177 -0.00031 -0.00074 -0.00151 -0.00232 2.06945 A52 2.07162 -0.00013 0.00189 -0.00073 0.00108 2.07269 A53 2.11445 0.00001 0.00031 0.00047 0.00081 2.11527 A54 2.09710 0.00011 -0.00217 0.00027 -0.00198 2.09511 A55 2.11359 -0.00027 -0.00310 -0.00104 -0.00499 2.10860 A56 2.05795 -0.00028 -0.00142 -0.00203 -0.00357 2.05437 A57 2.10959 0.00056 0.00523 0.00353 0.00953 2.11912 A58 1.77086 0.00080 0.00124 0.00286 0.00309 1.77395 A59 1.77742 -0.00055 0.00641 -0.00241 0.00436 1.78178 A60 2.12213 0.00039 0.00073 0.00300 0.00453 2.12665 A61 2.10340 -0.00028 0.00192 -0.00136 -0.00034 2.10307 A62 2.05522 -0.00009 -0.00255 -0.00041 -0.00304 2.05219 A63 2.09508 -0.00000 -0.00071 0.00036 -0.00031 2.09477 A64 2.11612 -0.00008 0.00045 -0.00047 -0.00012 2.11600 A65 2.07196 0.00009 0.00025 0.00018 0.00046 2.07241 A66 2.11134 0.00049 0.00403 0.00249 0.00644 2.11778 A67 2.07248 -0.00033 -0.00089 -0.00190 -0.00276 2.06972 A68 2.09926 -0.00015 -0.00321 -0.00045 -0.00363 2.09564 A69 2.11548 0.00005 0.00175 -0.00038 0.00220 2.11768 A70 2.10802 0.00075 0.00462 0.00489 0.00857 2.11659 A71 2.05866 -0.00079 -0.00594 -0.00415 -0.01016 2.04850 A72 2.11111 0.00052 0.00347 0.00318 0.00677 2.11788 A73 2.10331 -0.00027 -0.00228 -0.00183 -0.00422 2.09909 A74 2.06876 -0.00025 -0.00109 -0.00136 -0.00255 2.06621 A75 2.11371 -0.00005 0.00042 -0.00046 0.00006 2.11377 A76 2.09987 -0.00003 0.00077 -0.00028 0.00037 2.10025 A77 2.06959 0.00008 -0.00115 0.00077 -0.00049 2.06910 A78 2.11210 0.00013 0.00048 0.00059 0.00095 2.11305 A79 2.10191 -0.00024 -0.00202 -0.00156 -0.00353 2.09839 A80 2.06917 0.00011 0.00157 0.00096 0.00257 2.07175 A81 2.11194 0.00063 0.00273 0.00344 0.00603 2.11797 A82 2.09835 -0.00046 -0.00340 -0.00251 -0.00585 2.09250 A83 2.07279 -0.00017 0.00064 -0.00081 -0.00011 2.07268 D1 -1.37817 -0.00037 -0.00323 -0.07390 -0.07524 -1.45341 D2 -1.48314 -0.00012 -0.03014 -0.01975 -0.04940 -1.53254 D3 1.70822 -0.00041 -0.03929 -0.02832 -0.06746 1.64076 D4 1.76906 0.00008 0.00347 0.06229 0.06518 1.83423 D5 -1.38165 0.00023 0.03204 0.06262 0.09432 -1.28734 D6 -0.00636 0.00013 0.01855 0.00330 0.02187 0.01551 D7 3.12544 0.00026 0.04283 0.00650 0.04941 -3.10833 D8 -3.13911 -0.00001 -0.00922 0.00296 -0.00630 3.13778 D9 -0.00731 0.00011 0.01505 0.00615 0.02124 0.01393 D10 -3.12574 -0.00029 -0.04102 -0.01116 -0.05222 3.10523 D11 0.02621 -0.00019 0.00119 -0.01073 -0.00962 0.01659 D12 0.00696 -0.00014 -0.01313 -0.01079 -0.02387 -0.01691 D13 -3.12428 -0.00004 0.02907 -0.01036 0.01873 -3.10554 D14 3.09145 -0.00006 0.01902 0.02850 0.04754 3.13899 D15 0.00999 -0.00017 -0.02201 -0.00444 -0.02651 -0.01652 D16 -1.81777 0.00121 0.00675 0.02766 0.03434 -1.78343 D17 -0.05977 0.00007 0.04288 0.03166 0.07460 0.01483 D18 -3.14123 -0.00004 0.00186 -0.00127 0.00055 -3.14068 D19 1.31420 0.00134 0.03061 0.03083 0.06140 1.37560 D20 -3.03648 -0.00033 -0.00477 -0.01423 -0.01891 -3.05539 D21 -0.01173 0.00023 0.02578 0.00696 0.03263 0.02090 D22 0.16613 -0.00043 -0.04647 -0.04765 -0.09405 0.07208 D23 -3.09230 0.00012 -0.01593 -0.02646 -0.04251 -3.13481 D24 -1.32523 -0.00110 -0.03185 -0.04346 -0.07504 -1.40027 D25 1.69952 -0.00055 -0.00131 -0.02227 -0.02350 1.67603 D26 -1.51902 0.00058 0.03751 0.06486 0.10215 -1.41688 D27 1.74208 0.00010 0.00695 0.04362 0.05000 1.79208 D28 0.01137 -0.00025 -0.02379 -0.01161 -0.03522 -0.02385 D29 -3.14157 -0.00001 -0.01078 0.00071 -0.01006 3.13156 D30 3.03706 0.00022 0.00583 0.00920 0.01539 3.05244 D31 -0.11588 0.00046 0.01883 0.02152 0.04054 -0.07534 D32 1.55887 -0.00122 -0.01213 -0.08508 -0.10009 1.45878 D33 1.19419 -0.00023 -0.01627 -0.02106 -0.03743 1.15677 D34 -1.99682 0.00016 -0.01289 0.00370 -0.00900 -2.00582 D35 -0.04696 0.00028 -0.00648 0.02284 0.01657 -0.03039 D36 3.09426 0.00048 -0.00537 0.03259 0.02757 3.12183 D37 -3.14055 -0.00008 -0.00990 -0.00111 -0.01104 3.13159 D38 0.00066 0.00012 -0.00879 0.00864 -0.00004 0.00062 D39 -3.08426 -0.00054 0.00830 -0.03545 -0.02746 -3.11172 D40 0.06092 -0.00037 -0.01027 -0.02005 -0.03050 0.03043 D41 0.00963 -0.00015 0.01162 -0.01140 0.00009 0.00971 D42 -3.12838 0.00002 -0.00695 0.00399 -0.00295 -3.13133 D43 -0.01420 0.00004 -0.00137 0.00346 0.00212 -0.01208 D44 3.13938 -0.00021 0.00284 -0.01050 -0.00777 3.13161 D45 3.12703 0.00023 -0.00027 0.01308 0.01297 3.14000 D46 -0.00258 -0.00001 0.00395 -0.00088 0.00308 0.00050 D47 0.01698 -0.00018 0.00866 -0.01274 -0.00421 0.01277 D48 -3.06829 -0.00055 0.00068 -0.02744 -0.02704 -3.09533 D49 -3.13679 0.00007 0.00439 0.00142 0.00584 -3.13095 D50 0.06112 -0.00030 -0.00359 -0.01327 -0.01699 0.04413 D51 -0.00673 0.00016 -0.00580 0.01000 0.00431 -0.00242 D52 3.12853 -0.00000 0.00608 -0.00186 0.00416 3.13269 D53 3.07876 0.00051 0.00205 0.02457 0.02701 3.10577 D54 -0.06917 0.00035 0.01394 0.01271 0.02686 -0.04231 D55 -1.52815 -0.00008 -0.01723 -0.04031 -0.05735 -1.58550 D56 1.67134 -0.00042 -0.02509 -0.05520 -0.08053 1.59080 D57 -0.00661 0.00001 -0.00443 0.00213 -0.00230 -0.00890 D58 3.13146 -0.00016 0.01386 -0.01301 0.00069 3.13215 D59 3.14121 0.00017 -0.01608 0.01378 -0.00214 3.13907 D60 -0.00391 0.00000 0.00221 -0.00135 0.00085 -0.00306 D61 -0.00923 0.00020 0.01790 0.01376 0.03173 0.02250 D62 3.12214 0.00011 -0.02369 0.01335 -0.01041 3.11173 D63 -3.13967 -0.00003 0.00515 0.00166 0.00697 -3.13270 D64 -0.00830 -0.00013 -0.03645 0.00125 -0.03516 -0.04346 D65 -1.39180 -0.00075 -0.00134 -0.07727 -0.07639 -1.46819 D66 1.91434 0.00011 0.04589 0.08022 0.12560 2.03994 D67 -1.23898 0.00006 0.05452 0.07449 0.12879 -1.11018 D68 -0.01579 0.00002 0.01202 0.00272 0.01493 -0.00086 D69 3.12830 -0.00011 0.01293 -0.00611 0.00718 3.13548 D70 3.13715 0.00006 0.00358 0.00823 0.01177 -3.13427 D71 -0.00194 -0.00007 0.00450 -0.00061 0.00402 0.00208 D72 -3.13785 0.00013 -0.01260 0.00392 -0.00898 3.13635 D73 0.01920 -0.00009 -0.01020 -0.00475 -0.01514 0.00406 D74 -0.00771 0.00009 -0.00410 -0.00163 -0.00580 -0.01351 D75 -3.13384 -0.00012 -0.00170 -0.01030 -0.01196 3.13739 D76 3.13971 0.00005 -0.00903 0.00773 -0.00144 3.13827 D77 0.00369 0.00004 0.00438 0.00447 0.00880 0.01249 D78 0.00058 -0.00007 -0.00813 -0.00095 -0.00906 -0.00848 D79 -3.13544 -0.00009 0.00528 -0.00422 0.00118 -3.13426 D80 -3.06910 -0.00014 -0.02457 -0.01364 -0.03836 -3.10746 D81 0.00406 -0.00004 -0.01338 -0.00592 -0.01937 -0.01531 D82 0.07814 -0.00016 -0.01094 -0.01695 -0.02800 0.05014 D83 -3.13188 -0.00005 0.00024 -0.00923 -0.00901 -3.14089 D84 -1.61070 0.00024 -0.00339 0.04856 0.04496 -1.56574 D85 1.60134 0.00017 -0.01458 0.04084 0.02580 1.62714 D86 -0.01372 0.00007 0.01379 0.00369 0.01762 0.00390 D87 3.12956 0.00020 0.00671 0.01150 0.01816 -3.13547 D88 3.05961 0.00014 0.02454 0.01120 0.03613 3.09574 D89 -0.08030 0.00027 0.01747 0.01901 0.03667 -0.04363 D90 1.54045 -0.00102 -0.01007 -0.09041 -0.10203 1.43842 D91 1.14952 -0.00048 -0.00451 -0.03382 -0.03801 1.11152 D92 -2.06863 -0.00013 -0.00298 -0.01450 -0.01701 -2.08564 D93 -0.06544 0.00024 -0.00449 0.01802 0.01362 -0.05182 D94 3.06900 0.00050 -0.00611 0.02823 0.02222 3.09123 D95 -3.13250 -0.00009 -0.00617 -0.00074 -0.00690 -3.13940 D96 0.00194 0.00017 -0.00778 0.00947 0.00171 0.00365 D97 -3.05739 -0.00047 0.00946 -0.02654 -0.01731 -3.07470 D98 0.07895 -0.00036 -0.00560 -0.01947 -0.02517 0.05379 D99 0.01051 -0.00011 0.01107 -0.00780 0.00314 0.01365 D100 -3.13633 -0.00001 -0.00399 -0.00072 -0.00472 -3.14105 D101 -0.01816 -0.00004 -0.00257 0.00029 -0.00219 -0.02035 D102 3.13914 -0.00026 0.00318 -0.01026 -0.00711 3.13203 D103 3.11637 0.00022 -0.00417 0.01036 0.00631 3.12268 D104 -0.00951 0.00000 0.00158 -0.00019 0.00138 -0.00813 D105 -3.07189 -0.00049 0.00028 -0.02031 -0.02021 -3.09210 D106 0.02130 -0.00017 0.00953 -0.01173 -0.00232 0.01898 D107 0.05376 -0.00027 -0.00554 -0.00961 -0.01520 0.03855 D108 -3.13624 0.00005 0.00371 -0.00104 0.00269 -3.13355 D109 3.08453 0.00054 0.00289 0.02180 0.02494 3.10946 D110 -0.06032 0.00041 0.01528 0.01594 0.03138 -0.02894 D111 -0.00888 0.00023 -0.00621 0.01341 0.00724 -0.00164 D112 3.12946 0.00011 0.00618 0.00756 0.01369 -3.14003 D113 -0.00702 -0.00009 -0.00414 -0.00370 -0.00778 -0.01480 D114 3.13973 -0.00019 0.01067 -0.01065 -0.00006 3.13967 D115 3.13776 0.00003 -0.01628 0.00205 -0.01410 3.12366 D116 0.00133 -0.00007 -0.00147 -0.00490 -0.00639 -0.00506 D117 0.01583 -0.00009 -0.00518 0.00007 -0.00519 0.01065 D118 -3.14100 0.00012 -0.00758 0.00860 0.00085 -3.14015 D119 -3.12741 -0.00022 0.00174 -0.00759 -0.00573 -3.13314 D120 -0.00106 -0.00001 -0.00065 0.00094 0.00031 -0.00075 Item Value Threshold Converged? Maximum Force 0.003771 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.819365 0.001800 NO RMS Displacement 0.190564 0.001200 NO Predicted change in Energy=-1.072803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.511062 -2.263040 -0.661138 2 16 0 4.308229 -1.446479 1.298018 3 6 0 3.788555 0.204886 0.911143 4 6 0 2.461787 0.594771 1.087764 5 9 0 1.561502 -0.268815 1.570040 6 6 0 2.040568 1.870848 0.751015 7 9 0 0.759368 2.193696 0.936569 8 6 0 2.935742 2.814078 0.242007 9 16 0 2.425226 4.485985 -0.067120 10 16 0 1.458469 4.336603 -1.955126 11 6 0 -0.170977 3.807809 -1.476298 12 6 0 -1.023857 4.633676 -0.741194 13 9 0 -0.610851 5.845028 -0.347805 14 6 0 -2.297773 4.221193 -0.393929 15 6 0 -2.783837 2.968262 -0.778075 16 6 0 -1.930208 2.143625 -1.511287 17 6 0 -0.649132 2.551985 -1.849009 18 9 0 0.127157 1.712188 -2.544373 19 9 0 -2.337501 0.927001 -1.898640 20 9 0 -3.067864 5.050716 0.321857 21 6 0 4.263154 2.421692 0.059549 22 6 0 4.682933 1.148421 0.399459 23 9 0 5.961405 0.806729 0.173087 24 9 0 5.160405 3.284537 -0.436744 25 16 0 -4.440465 2.463257 -0.394645 26 16 0 -4.167823 1.503878 1.488196 27 6 0 -3.677066 -0.121147 0.967157 28 6 0 -2.412668 -0.621381 1.284079 29 9 0 -1.549577 0.120587 1.986904 30 6 0 -2.024748 -1.892078 0.886977 31 9 0 -0.801709 -2.322309 1.212695 32 6 0 -2.877818 -2.709083 0.144834 33 16 0 -2.390810 -4.353331 -0.314160 34 16 0 -1.437047 -4.012301 -2.181652 35 6 0 0.192625 -3.507878 -1.680809 36 6 0 1.050478 -4.367130 -0.990058 37 9 0 0.632046 -5.588575 -0.634899 38 6 0 2.336360 -3.982339 -0.658352 39 6 0 2.836721 -2.728490 -1.021715 40 6 0 1.979453 -1.871325 -1.712225 41 6 0 0.681869 -2.248490 -2.027999 42 9 0 -0.093372 -1.380975 -2.690067 43 9 0 2.399548 -0.656381 -2.090257 44 9 0 3.109895 -4.844416 0.014170 45 6 0 -4.144624 -2.210364 -0.169098 46 6 0 -4.535772 -0.948557 0.238525 47 9 0 -5.761768 -0.517384 -0.086745 48 9 0 -5.006526 -2.954582 -0.873149 49 17 0 2.110535 2.665802 3.955013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.132183 0.000000 3 C 3.014090 1.773905 0.000000 4 C 3.927501 2.760481 1.394102 0.000000 5 F 4.201784 3.000900 2.370297 1.337491 0.000000 6 C 5.018621 4.055387 2.420027 1.385352 2.340612 7 F 6.040726 5.096659 3.623808 2.340439 2.666208 8 C 5.392071 4.599046 2.825405 2.421830 3.627180 9 S 7.088929 6.372082 4.598203 4.059143 5.102394 10 S 7.385663 7.221365 5.542191 4.926168 5.800628 11 C 7.709811 7.440945 5.861640 4.881544 5.375920 12 C 8.843440 8.340133 6.745643 5.639819 6.005023 13 F 9.595465 8.948305 7.262984 6.250374 6.765820 14 C 9.406216 8.867043 7.407923 6.164395 6.237896 15 C 8.977514 8.607991 7.327076 6.052387 5.905445 16 C 7.850568 7.726522 6.506237 5.333258 5.244662 17 C 7.157032 7.104007 5.728907 4.704587 4.953151 18 F 6.210285 6.497885 5.255320 4.459993 4.786451 19 F 7.655755 7.747113 6.778266 5.662345 5.353871 20 F 10.578158 9.877914 8.416638 7.142765 7.161452 21 C 4.746321 4.061845 2.421711 2.764017 4.101138 22 C 3.576656 2.771519 1.397136 2.390351 3.622450 23 F 3.496127 3.012542 2.372387 3.623381 4.739981 24 F 5.589956 5.110588 3.630843 4.103840 5.441102 25 S 10.126142 9.730920 8.632619 7.302730 6.880975 26 S 9.702183 8.976872 8.082347 6.703622 5.997858 27 C 8.618845 8.101291 7.472947 6.181634 5.275213 28 C 7.376784 6.771369 6.267134 5.027711 4.000012 29 F 7.030302 6.102799 5.446102 4.138157 3.162945 30 C 6.726892 6.361927 6.179995 5.133588 3.995340 31 F 5.633853 5.185155 5.248636 4.378969 3.151079 32 C 7.446080 7.386697 7.315667 6.349484 5.262479 33 S 7.219803 7.478371 7.775813 7.070842 5.987842 34 S 6.383721 7.190254 7.393036 6.864045 6.089350 35 C 4.608498 5.482790 5.782176 5.444798 4.788881 36 C 4.063376 4.937453 5.658177 5.561439 4.859160 37 F 5.109466 5.865787 6.776282 6.674526 5.833138 38 C 2.772242 3.761149 4.701600 4.900468 4.399591 39 C 1.774846 3.031510 3.639591 3.954054 3.793861 40 C 2.768983 3.829525 3.803362 3.762209 3.676410 41 C 4.065864 4.985590 4.930428 4.578234 4.199852 42 F 5.108367 5.939967 5.527479 4.970354 4.703618 43 F 3.013673 3.968340 3.417531 3.416002 3.774957 44 F 3.013770 3.824951 5.173064 5.581881 5.074877 45 C 8.669821 8.613169 8.362757 7.286505 6.273284 46 C 9.185993 8.921144 8.430734 7.215878 6.277876 47 F 10.435913 10.207136 9.629441 8.381122 7.512456 48 F 9.545033 9.682614 9.514168 8.498164 7.504765 49 Cl 7.166928 5.366594 4.258756 3.554386 3.821192 6 7 8 9 10 6 C 0.000000 7 F 1.334216 0.000000 8 C 1.396463 2.367254 0.000000 9 S 2.766992 3.006170 1.775235 0.000000 10 S 3.707018 3.666428 3.054146 2.126382 0.000000 11 C 3.688315 3.048414 3.686702 3.030837 1.778762 12 C 4.387551 3.456629 4.467219 3.517436 2.779177 13 F 4.902197 4.106013 4.702431 3.338195 3.023395 14 C 5.065196 3.902189 5.456561 4.741691 4.069399 15 C 5.178543 4.011765 5.811878 5.472045 4.610311 16 C 4.578152 3.637076 5.215459 5.151899 4.060699 17 C 3.802441 3.141924 4.158408 4.045635 2.763712 18 F 3.813908 3.570503 4.106851 4.371710 3.001192 19 F 5.203749 4.385604 5.995875 6.221286 5.102741 20 F 6.032562 4.815406 6.407199 5.535725 5.116864 21 C 2.391954 3.619069 1.396166 2.766827 3.948678 22 C 2.761808 4.095784 2.419066 4.056386 5.109377 23 F 4.103574 5.437626 3.631644 5.108737 6.104567 24 F 3.625282 4.737620 2.373006 3.010200 4.137228 25 S 6.608122 5.374296 7.411939 7.164943 6.382942 26 S 6.262764 5.005732 7.330092 7.401369 7.178855 27 C 6.058556 5.004136 7.271219 7.715786 7.401689 28 C 5.130952 4.255259 6.441566 7.163528 7.075292 29 F 4.180906 3.276005 5.515219 6.250981 6.508666 30 C 5.541199 4.944422 6.868067 7.835321 7.681589 31 F 5.086674 4.786179 6.425982 7.642244 7.712626 32 C 6.747870 6.155746 8.019491 8.940705 8.535509 33 S 7.714409 7.372347 8.947247 10.069197 9.644929 34 S 7.436787 7.284363 8.461375 9.571273 8.839657 35 C 6.185416 6.299192 7.154652 8.455197 7.950692 36 C 6.551640 6.844054 7.526085 9.006630 8.766571 37 F 7.716715 7.940370 8.756744 10.248640 10.046648 38 C 6.027737 6.570699 6.881947 8.489403 8.465053 39 C 4.993030 5.690183 5.685671 7.288980 7.258538 40 C 4.480530 5.002911 5.165899 6.581829 6.234484 41 C 5.151499 5.341132 5.988528 7.227551 6.631129 42 F 5.193179 5.163131 5.947358 6.902493 5.969845 43 F 3.819500 4.469318 4.215571 5.526090 5.082694 44 F 6.839677 7.477354 7.663861 9.355841 9.533962 45 C 7.467229 6.683366 8.691698 9.381600 8.800416 46 C 7.173558 6.196735 8.365462 8.836467 8.287095 47 F 8.202556 7.135989 9.319516 9.594839 8.898531 48 F 8.693918 7.938852 9.879303 10.547163 9.804500 49 Cl 3.301885 3.340590 3.806490 4.426020 6.176286 11 12 13 14 15 11 C 0.000000 12 C 1.396366 0.000000 13 F 2.370074 1.338918 0.000000 14 C 2.421914 1.383329 2.341938 0.000000 15 C 2.831853 2.423323 3.630810 1.397734 0.000000 16 C 2.421905 2.759505 4.098142 2.387442 1.395102 17 C 1.394503 2.387699 3.619283 2.760711 2.424284 18 F 2.370926 3.620963 4.738136 4.098755 3.629244 19 F 3.629222 4.099364 5.438143 3.621800 2.370998 20 F 3.629068 2.341360 2.667637 1.339216 2.372158 21 C 4.893022 5.786756 5.970016 6.818329 7.117614 22 C 5.843906 6.783475 7.116226 7.668222 7.775028 23 F 7.023750 8.017189 8.297611 8.955115 9.058488 24 F 5.456933 6.337030 6.314382 7.516886 7.957859 25 S 4.605032 4.062515 5.109257 2.771546 1.773828 26 S 5.483712 4.964911 5.904958 3.797800 3.032461 27 C 5.805155 5.706692 6.835645 4.755094 3.658981 28 C 5.680016 5.800530 6.908258 5.126347 4.156415 29 F 5.243082 5.299705 6.253103 4.800326 4.156652 30 C 6.442844 6.799867 7.961570 6.251987 5.193411 31 F 6.723604 7.228607 8.317270 6.901946 5.990170 32 C 7.240506 7.624849 8.863106 6.975345 5.752638 33 S 8.537120 9.100396 10.352580 8.575399 7.346796 34 S 7.953275 8.774883 10.060444 8.469193 7.246526 35 C 7.327572 8.285385 9.481526 8.221720 7.184334 36 C 8.279976 9.240092 10.366324 9.237177 8.279788 37 F 9.468095 10.356048 11.504543 10.240774 9.214566 38 C 8.224487 9.248440 10.264485 9.425659 8.633748 39 C 7.209445 8.317706 9.265264 8.663442 8.006436 40 C 6.077217 7.230340 8.253086 7.559851 6.854428 41 C 6.140886 7.206218 8.366554 7.307889 6.386543 42 F 5.329422 6.390613 7.613744 6.443285 5.459870 43 F 5.187825 6.443941 7.373395 6.980908 6.459670 44 F 9.372652 10.367869 11.324275 10.563838 9.818435 45 C 7.329191 7.543697 8.798229 6.695247 5.388948 46 C 6.679451 6.667438 7.867756 5.668770 4.409561 47 F 7.203824 7.029191 8.190261 5.877732 4.636349 48 F 8.335242 8.570924 9.850436 7.684969 6.326885 49 Cl 6.000718 5.979239 6.002305 6.384804 6.815312 16 17 18 19 20 16 C 0.000000 17 C 1.386350 0.000000 18 F 2.342254 1.338437 0.000000 19 F 1.340189 2.343848 2.666088 0.000000 20 F 3.620201 4.099582 5.437756 4.740154 0.000000 21 C 6.395512 5.271634 4.938652 7.045371 7.792585 22 C 6.955214 5.954537 5.453354 7.390316 8.678062 23 F 8.179362 7.129796 6.499454 8.554435 9.978039 24 F 7.261757 6.023441 5.678730 7.994605 8.449808 25 S 2.765944 4.061681 5.103783 3.007415 3.015353 26 S 3.796459 4.961517 5.895070 3.892753 3.892341 27 C 3.784626 4.923902 5.492183 3.332543 5.247448 28 C 3.961326 4.795471 5.152989 3.540175 5.790323 29 F 4.058929 4.629981 5.086954 4.045810 5.420678 30 C 4.695478 5.397002 5.421770 3.975510 7.043425 31 F 5.351463 5.758129 5.590664 4.753638 7.764699 32 C 5.214353 6.051552 5.984091 4.205810 7.764144 33 S 6.622364 7.285093 6.935743 5.513195 9.449815 34 S 6.211927 6.619767 5.945426 5.028680 9.542819 35 C 6.039425 6.120359 5.291420 5.110493 9.375020 36 C 7.179561 7.176393 6.342438 6.350728 10.362320 37 F 8.192688 8.329718 7.563211 7.271037 11.304832 38 C 7.513890 7.282048 6.392597 6.890930 10.571780 39 C 6.833798 6.381144 5.420318 6.395638 9.858263 40 C 5.607642 5.147217 4.118864 5.147958 8.804973 41 C 5.136206 4.984793 4.032533 4.383728 8.535850 42 F 4.145636 4.060102 3.104436 3.315000 7.699736 43 F 5.188644 4.432411 3.313624 4.998344 8.263282 44 F 8.749993 8.503439 7.644078 8.163469 11.669319 45 C 5.065801 6.141704 6.267093 4.012489 7.356883 46 C 4.405951 5.631835 6.047065 3.594105 6.176810 47 F 4.877616 6.218170 6.759464 4.134588 6.199017 48 F 5.988546 7.089532 7.136276 4.820997 8.322935 49 Cl 6.817676 6.427704 6.861864 7.554714 6.760433 21 22 23 24 25 21 C 0.000000 22 C 1.383102 0.000000 23 F 2.346285 1.342569 0.000000 24 F 1.340100 2.343119 2.674515 0.000000 25 S 8.715561 9.251799 10.548238 9.636025 0.000000 26 S 8.600278 8.924549 10.238007 9.689787 2.130689 27 C 8.386709 8.474884 9.715536 9.574472 3.019343 28 C 7.438169 7.366295 8.567316 8.693035 4.055252 29 F 6.541989 6.513110 7.757292 7.804390 4.417818 30 C 7.670134 7.380737 8.460014 8.954105 5.142683 31 F 7.034780 6.541301 7.524054 8.348903 6.223000 32 C 8.793499 8.491768 9.512813 10.043642 5.430102 33 S 9.503464 8.989792 9.829706 10.741178 7.118528 34 S 8.883218 8.411263 9.138104 9.990743 7.358449 35 C 7.399856 6.794962 7.438521 8.506671 7.666433 36 C 7.583606 6.748836 7.227650 8.703199 8.784029 37 F 8.822222 7.928852 8.363900 9.963806 9.519459 38 C 6.726035 5.740215 6.063615 7.799477 9.356314 39 C 5.452360 4.523126 4.867133 6.472882 8.961300 40 C 5.175372 4.570216 5.155804 6.190979 7.857479 41 C 6.244523 5.782739 6.484802 7.294092 7.148896 42 F 6.403124 6.225440 7.045852 7.378797 6.240537 43 F 4.191566 3.830122 4.466569 5.087954 7.706687 44 F 7.357200 6.207817 6.331809 8.395701 10.515568 45 C 9.602029 9.462053 10.552335 10.809678 4.688404 46 C 9.423997 9.455566 10.643122 10.601458 3.471378 47 F 10.447901 10.587873 11.800575 11.570262 3.274884 48 F 10.756450 10.599046 11.642061 11.936647 5.468307 49 Cl 4.457353 4.643451 5.708618 5.382571 7.866140 26 27 28 29 30 26 S 0.000000 27 C 1.775677 0.000000 28 C 2.763866 1.396201 0.000000 29 F 3.002901 2.371609 1.337686 0.000000 30 C 4.060388 2.423382 1.386667 2.342317 0.000000 31 F 5.103560 3.629474 2.343809 2.669541 1.336793 32 C 4.606275 2.830623 2.423374 3.628289 1.394992 33 S 6.380686 4.605172 4.059840 5.100834 2.763059 34 S 7.166111 5.483955 4.945854 5.871140 3.775873 35 C 7.360285 5.784132 4.889783 5.445470 3.757802 36 C 8.236573 6.648965 5.585313 5.980150 4.371059 37 F 8.823218 7.143375 6.133986 6.650404 4.799870 38 C 8.775571 7.328873 6.133706 6.239542 5.077055 39 C 8.560153 7.292686 6.108410 6.033957 5.289288 40 C 7.708677 6.499110 5.461770 5.486832 4.773878 41 C 7.068480 5.700602 4.815964 5.168300 3.993731 42 F 6.510100 5.273075 4.663684 5.123405 4.097155 43 F 7.784754 6.823452 5.877481 5.729093 5.474053 44 F 9.769277 8.323479 7.067206 7.088979 5.986873 45 C 4.067278 2.423740 2.763380 4.100726 2.389661 46 C 2.776959 1.397458 2.389100 3.621776 2.759703 47 F 3.017714 2.369324 3.620282 4.738099 4.099175 48 F 5.114415 3.630778 4.101897 5.439399 3.621872 49 Cl 6.844927 7.084539 6.196678 4.873191 6.876603 31 32 33 34 35 31 F 0.000000 32 C 2.366464 0.000000 33 S 2.996928 1.775220 0.000000 34 S 3.844648 3.030963 2.124497 0.000000 35 C 3.281256 3.660419 3.042475 1.777953 0.000000 36 C 3.530441 4.412325 3.507063 2.780932 1.396912 37 F 4.017183 4.606367 3.281214 3.026257 2.369877 38 C 4.012978 5.427149 4.754181 4.069391 2.422010 39 C 4.289026 5.832424 5.519766 4.610718 2.834272 40 C 4.061208 5.267219 5.216717 4.059140 2.423231 41 C 3.564906 4.195798 4.099872 2.761240 1.394976 42 F 4.076690 4.189710 4.445003 2.997970 2.371521 43 F 4.892122 6.087677 6.306305 5.098041 3.628939 44 F 4.806052 6.358415 5.532334 5.117493 3.629016 45 C 3.618973 1.397165 2.772943 3.824699 4.772897 46 C 4.096270 2.420131 4.061872 4.984564 5.708914 47 F 5.435851 3.629647 5.111708 5.941910 6.851196 48 F 4.736137 2.372331 3.018432 3.946153 5.290521 49 Cl 6.393960 8.263807 9.367826 9.738637 8.576433 36 37 38 39 40 36 C 0.000000 37 F 1.339086 0.000000 38 C 1.382601 2.342057 0.000000 39 C 2.424212 3.631846 1.398046 0.000000 40 C 2.759268 4.098059 2.386297 1.395150 0.000000 41 C 2.387850 3.619306 2.760345 2.426189 1.387693 42 F 3.621538 4.738549 4.098604 3.631066 2.343763 43 F 4.098791 5.437708 3.621649 2.372032 1.339954 44 F 2.340401 2.667358 1.339335 2.371671 3.619062 45 C 5.684602 5.869060 6.736648 7.052275 6.324596 46 C 6.663501 6.999927 7.565343 7.688304 6.863315 47 F 7.876751 8.179139 8.826796 8.927327 8.025076 48 F 6.220631 6.228015 7.417573 7.847911 7.119087 49 Cl 8.662539 9.559705 8.095178 7.375198 7.260874 41 42 43 44 45 41 C 0.000000 42 F 1.338624 0.000000 43 F 2.342885 2.664482 0.000000 44 F 4.099341 5.437761 4.740553 0.000000 45 C 5.172234 4.843120 6.995134 7.720095 0.000000 46 C 5.835300 5.338403 7.321697 8.583954 1.382501 47 F 6.948788 6.297125 8.404788 9.871160 2.342673 48 F 5.847228 5.469598 7.849396 8.380638 1.338814 49 Cl 7.873232 8.086451 6.904036 8.540043 8.939368 46 47 48 49 46 C 0.000000 47 F 1.339693 0.000000 48 F 2.341274 2.669974 0.000000 49 Cl 8.429073 9.404341 10.273870 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.193223 4.537488 -0.453658 2 16 0 -2.648330 3.656503 1.433919 3 6 0 -3.119411 2.023233 0.926719 4 6 0 -2.262911 0.940847 1.122599 5 9 0 -1.076156 1.115802 1.714110 6 6 0 -2.607661 -0.330575 0.693841 7 9 0 -1.751597 -1.332433 0.902575 8 6 0 -3.832872 -0.572580 0.069021 9 16 0 -4.329476 -2.221292 -0.362941 10 16 0 -3.294580 -2.556168 -2.190056 11 6 0 -1.696701 -3.070228 -1.601398 12 6 0 -1.521524 -4.268762 -0.906656 13 9 0 -2.575943 -5.048590 -0.636896 14 6 0 -0.270575 -4.670114 -0.473481 15 6 0 0.866565 -3.898061 -0.727467 16 6 0 0.689922 -2.700203 -1.420464 17 6 0 -0.565378 -2.291859 -1.844072 18 9 0 -0.673027 -1.127300 -2.494939 19 9 0 1.742117 -1.913091 -1.683990 20 9 0 -0.163921 -5.823701 0.198353 21 6 0 -4.688010 0.512509 -0.132477 22 6 0 -4.343917 1.780654 0.299241 23 9 0 -5.183751 2.798423 0.051621 24 9 0 -5.870695 0.337118 -0.737754 25 16 0 2.481271 -4.442486 -0.234728 26 16 0 2.642025 -3.590516 1.711586 27 6 0 3.197049 -1.951355 1.313935 28 6 0 2.413211 -0.837613 1.621433 29 9 0 1.227633 -0.991138 2.221633 30 6 0 2.842934 0.446007 1.320597 31 9 0 2.052936 1.478314 1.632460 32 6 0 4.065793 0.668781 0.687360 33 16 0 4.629602 2.318605 0.353287 34 16 0 3.807698 2.670453 -1.573931 35 6 0 2.142424 3.157236 -1.185315 36 6 0 1.864163 4.316993 -0.458062 37 9 0 2.866886 5.065792 0.018382 38 6 0 0.562882 4.715022 -0.213470 39 6 0 -0.524770 3.986523 -0.704218 40 6 0 -0.245836 2.828802 -1.431075 41 6 0 1.059454 2.417090 -1.659993 42 9 0 1.262775 1.296070 -2.362767 43 9 0 -1.244374 2.087397 -1.929789 44 9 0 0.357037 5.830098 0.499307 45 6 0 4.852217 -0.445228 0.383067 46 6 0 4.429286 -1.723884 0.695277 47 9 0 5.221147 -2.758668 0.383899 48 9 0 6.038186 -0.289119 -0.218207 49 17 0 -3.377708 -1.099150 3.811335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0518469 0.0494225 0.0309630 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9804.9919202422 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9804.8161584047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.05D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 8.08D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.933306 -0.003420 0.002468 0.359058 Ang= -42.09 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81057612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 5185. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 5175 2600. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 5187. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-13 for 4115 4043. Error on total polarization charges = 0.03153 SCF Done: E(RB3LYP) = -6158.91607726 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000689800 0.000384224 0.001375105 2 16 0.000631818 -0.001622387 -0.000598586 3 6 -0.000198556 0.001195096 -0.001144708 4 6 -0.000883260 0.000084486 -0.002091578 5 9 0.000029157 -0.000156307 0.000296319 6 6 0.002927268 0.001736846 0.002411363 7 9 -0.001303606 -0.000472150 -0.001401430 8 6 -0.002473692 -0.002516406 -0.000899400 9 16 -0.000379514 0.000756741 -0.000510031 10 16 0.000735267 -0.001089284 0.001382897 11 6 -0.000666412 0.000734881 0.000376562 12 6 0.000622243 -0.000034569 -0.000114707 13 9 -0.000193541 0.000049743 -0.000396645 14 6 -0.001706885 -0.000156210 0.000748956 15 6 0.002094401 0.000685325 0.000399550 16 6 -0.000732473 -0.001065378 -0.000528834 17 6 0.000208138 0.000042006 -0.001310110 18 9 -0.000095140 0.000157369 0.000168112 19 9 0.000404198 0.000483500 0.000487647 20 9 0.000613348 -0.000207662 -0.000474253 21 6 0.000453022 0.001607316 0.001346310 22 6 0.000765694 -0.002127297 -0.002078175 23 9 -0.001403253 0.001141538 0.001147942 24 9 0.000066760 -0.000509053 -0.000225465 25 16 -0.000697334 -0.000144022 0.001699890 26 16 -0.000238124 0.001125724 -0.001355712 27 6 0.000715381 -0.001945365 -0.001286785 28 6 -0.000320862 0.000964508 0.000853638 29 9 -0.000145353 0.000132578 -0.000159349 30 6 -0.000547969 -0.000043779 -0.001212125 31 9 0.001219884 0.000207873 0.000669399 32 6 -0.000615291 0.000544778 0.000377391 33 16 0.000364192 -0.000409235 -0.000595238 34 16 -0.000573369 0.000686219 0.000635509 35 6 0.000398444 -0.000557042 0.000694837 36 6 -0.000576551 -0.000151400 -0.000095231 37 9 0.000259958 0.000104901 -0.000284361 38 6 0.001965680 -0.000146677 0.000616563 39 6 -0.002329086 -0.000327177 0.000480468 40 6 0.000818701 0.001062671 -0.000654385 41 6 -0.000433116 -0.000077145 -0.000803318 42 9 0.000261992 -0.000338971 0.000249464 43 9 -0.000319095 -0.000401508 0.000703390 44 9 -0.000647742 0.000262100 -0.000363910 45 6 0.000544964 -0.001393494 -0.000745398 46 6 -0.000730491 0.001479270 0.000538394 47 9 0.000257564 -0.000564703 0.000121912 48 9 0.000154355 0.000558220 0.000150651 49 17 0.001008486 0.000269310 0.001397464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927268 RMS 0.000954455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168091 RMS 0.000611498 Search for a local minimum. Step number 8 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -7.14D-04 DEPred=-1.07D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 3.5907D+00 1.3662D+00 Trust test= 6.66D-01 RLast= 4.55D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00600 0.00726 0.00789 0.00888 0.00908 Eigenvalues --- 0.01357 0.01453 0.01511 0.01556 0.01804 Eigenvalues --- 0.01980 0.02009 0.02015 0.02082 0.02106 Eigenvalues --- 0.02120 0.02158 0.02194 0.02302 0.02306 Eigenvalues --- 0.02314 0.02318 0.02328 0.02345 0.02358 Eigenvalues --- 0.02381 0.02389 0.02398 0.02403 0.02408 Eigenvalues --- 0.02411 0.02421 0.02432 0.02436 0.02438 Eigenvalues --- 0.02452 0.02456 0.02459 0.02488 0.02510 Eigenvalues --- 0.02917 0.03418 0.06172 0.08802 0.09334 Eigenvalues --- 0.10057 0.11669 0.12653 0.15773 0.17052 Eigenvalues --- 0.17204 0.21761 0.24936 0.24961 0.24966 Eigenvalues --- 0.24970 0.24978 0.24986 0.24990 0.24991 Eigenvalues --- 0.24994 0.24994 0.24995 0.24996 0.24997 Eigenvalues --- 0.24997 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25032 Eigenvalues --- 0.25210 0.25418 0.26199 0.26716 0.27650 Eigenvalues --- 0.27848 0.28864 0.28968 0.29590 0.29758 Eigenvalues --- 0.29802 0.30000 0.30099 0.30161 0.30299 Eigenvalues --- 0.33953 0.43211 0.43458 0.44020 0.44124 Eigenvalues --- 0.44196 0.44788 0.44971 0.45244 0.46763 Eigenvalues --- 0.47433 0.47983 0.48303 0.48340 0.49051 Eigenvalues --- 0.49217 0.49639 0.49938 0.50105 0.50148 Eigenvalues --- 0.50392 0.50759 0.50973 0.52405 0.52916 Eigenvalues --- 0.54020 0.54151 0.54784 0.54995 0.55638 Eigenvalues --- 0.55803 0.56472 0.56529 0.56817 0.56919 Eigenvalues --- 0.56982 0.57318 0.57822 0.58069 0.59805 Eigenvalues --- 0.60212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.14906058D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.94508 0.05492 Iteration 1 RMS(Cart)= 0.09584202 RMS(Int)= 0.00129605 Iteration 2 RMS(Cart)= 0.00297283 RMS(Int)= 0.00004317 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00004311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02924 -0.00191 0.00115 -0.01126 -0.01008 4.01916 R2 3.35397 0.00032 0.00037 -0.00244 -0.00209 3.35188 R3 3.35220 0.00132 0.00042 0.00051 0.00093 3.35313 R4 2.63447 0.00015 -0.00016 0.00231 0.00216 2.63663 R5 2.64020 -0.00074 0.00007 -0.00165 -0.00158 2.63863 R6 2.52749 0.00019 -0.00018 0.00176 0.00158 2.52908 R7 2.61794 -0.00033 0.00008 -0.00023 -0.00018 2.61776 R8 2.52130 0.00095 0.00014 0.00053 0.00066 2.52197 R9 2.63893 -0.00174 -0.00081 0.00261 0.00177 2.64070 R10 6.23966 0.00144 -0.00857 0.04971 0.04114 6.28080 R11 3.35471 0.00049 0.00005 0.00023 0.00028 3.35499 R12 2.63837 0.00015 0.00032 -0.00160 -0.00127 2.63710 R13 4.01828 -0.00075 0.00121 -0.00974 -0.00854 4.00974 R14 3.36137 -0.00039 -0.00020 -0.00074 -0.00092 3.36045 R15 2.63875 -0.00031 -0.00010 -0.00010 -0.00019 2.63856 R16 2.63523 -0.00002 0.00002 0.00020 0.00022 2.63545 R17 2.53019 -0.00013 0.00001 -0.00021 -0.00020 2.52999 R18 2.61411 0.00020 0.00010 -0.00070 -0.00060 2.61351 R19 2.64133 -0.00064 -0.00021 0.00005 -0.00016 2.64117 R20 2.53075 -0.00074 -0.00032 0.00080 0.00048 2.53123 R21 2.63636 0.00017 0.00003 0.00040 0.00046 2.63682 R22 3.35205 0.00049 0.00038 -0.00162 -0.00121 3.35084 R23 2.61982 -0.00011 0.00011 -0.00028 -0.00015 2.61968 R24 2.53259 -0.00070 -0.00027 0.00079 0.00052 2.53311 R25 2.52928 -0.00024 -0.00006 -0.00007 -0.00013 2.52915 R26 2.61368 0.00008 -0.00007 -0.00004 -0.00009 2.61360 R27 2.53242 -0.00020 -0.00021 0.00085 0.00065 2.53307 R28 2.53709 -0.00182 -0.00061 0.00121 0.00060 2.53769 R29 4.02642 -0.00183 0.00133 -0.01225 -0.01090 4.01552 R30 3.35554 0.00089 0.00032 -0.00011 0.00019 3.35574 R31 2.63844 -0.00056 -0.00011 0.00029 0.00016 2.63860 R32 2.64081 -0.00059 -0.00023 0.00032 0.00010 2.64091 R33 2.52786 -0.00011 -0.00017 0.00121 0.00104 2.52890 R34 2.62042 0.00052 0.00005 0.00053 0.00056 2.62098 R35 2.52617 0.00121 0.00003 0.00147 0.00150 2.52768 R36 2.63615 0.00066 -0.00006 0.00207 0.00200 2.63815 R37 3.35468 0.00047 0.00004 0.00065 0.00068 3.35536 R38 2.64026 -0.00028 -0.00009 0.00013 0.00005 2.64031 R39 4.01472 -0.00100 0.00119 -0.00995 -0.00879 4.00593 R40 3.35984 -0.00026 -0.00014 -0.00101 -0.00116 3.35868 R41 2.63978 -0.00000 -0.00008 0.00017 0.00011 2.63989 R42 2.63612 -0.00023 -0.00003 -0.00013 -0.00018 2.63594 R43 2.53051 -0.00025 -0.00002 -0.00017 -0.00018 2.53032 R44 2.61274 0.00028 0.00012 -0.00064 -0.00050 2.61224 R45 2.64192 -0.00056 -0.00020 0.00021 0.00001 2.64194 R46 2.53098 -0.00072 -0.00033 0.00088 0.00055 2.53152 R47 2.63645 -0.00014 -0.00002 0.00004 0.00000 2.63645 R48 2.62236 -0.00014 0.00006 -0.00050 -0.00047 2.62189 R49 2.53215 -0.00066 -0.00025 0.00084 0.00058 2.53273 R50 2.52963 -0.00050 -0.00008 -0.00033 -0.00042 2.52922 R51 2.61255 0.00050 0.00026 -0.00115 -0.00087 2.61168 R52 2.52999 -0.00049 -0.00020 0.00050 0.00030 2.53029 R53 2.53165 -0.00045 -0.00034 0.00132 0.00099 2.53264 A1 1.76946 -0.00037 -0.00085 -0.00194 -0.00262 1.76685 A2 1.75584 -0.00053 -0.00102 0.00295 0.00204 1.75788 A3 2.10775 0.00006 -0.00011 0.00227 0.00208 2.10983 A4 2.11884 0.00025 -0.00018 -0.00011 -0.00024 2.11861 A5 2.05642 -0.00030 0.00030 -0.00200 -0.00171 2.05471 A6 2.10100 -0.00026 -0.00000 0.00035 0.00034 2.10135 A7 2.11318 0.00014 -0.00016 0.00071 0.00054 2.11372 A8 2.06887 0.00012 0.00017 -0.00092 -0.00077 2.06810 A9 2.07265 -0.00046 -0.00008 -0.00112 -0.00114 2.07151 A10 2.11281 0.00028 0.00002 0.00005 0.00008 2.11289 A11 1.55025 -0.00011 0.00148 -0.00711 -0.00562 1.54463 A12 2.09764 0.00019 -0.00002 0.00098 0.00101 2.09865 A13 1.39706 0.00166 -0.00010 0.01332 0.01322 1.41029 A14 1.74923 -0.00081 0.00206 -0.01256 -0.01049 1.73875 A15 2.11210 0.00158 0.00014 0.00337 0.00355 2.11565 A16 2.05699 -0.00011 0.00023 -0.00111 -0.00088 2.05611 A17 2.11221 -0.00149 -0.00060 -0.00200 -0.00256 2.10964 A18 1.79179 -0.00051 -0.00139 0.00302 0.00149 1.79328 A19 1.77047 0.00178 -0.00023 0.00048 0.00011 1.77058 A20 2.12398 0.00014 -0.00032 0.00080 0.00042 2.12440 A21 2.10583 -0.00065 0.00013 -0.00169 -0.00149 2.10434 A22 2.05318 0.00051 0.00015 0.00108 0.00120 2.05439 A23 2.09597 0.00004 -0.00002 0.00015 0.00012 2.09609 A24 2.11563 -0.00006 0.00004 -0.00055 -0.00050 2.11513 A25 2.07154 0.00002 -0.00002 0.00037 0.00035 2.07189 A26 2.11594 -0.00052 -0.00032 0.00032 0.00001 2.11595 A27 2.07034 -0.00012 0.00012 -0.00091 -0.00079 2.06955 A28 2.09690 0.00064 0.00019 0.00060 0.00078 2.09768 A29 2.05050 0.00077 0.00048 -0.00021 0.00025 2.05075 A30 2.11832 -0.00011 -0.00021 -0.00001 -0.00026 2.11806 A31 2.11387 -0.00066 -0.00032 0.00060 0.00030 2.11417 A32 2.11686 -0.00034 -0.00031 0.00049 0.00018 2.11705 A33 2.09734 0.00026 0.00023 -0.00039 -0.00017 2.09717 A34 2.06897 0.00008 0.00008 -0.00015 -0.00009 2.06888 A35 2.11414 -0.00036 -0.00005 -0.00104 -0.00110 2.11304 A36 2.10022 0.00013 0.00000 0.00054 0.00053 2.10075 A37 2.06883 0.00022 0.00005 0.00049 0.00054 2.06936 A38 2.11200 0.00007 -0.00008 0.00056 0.00048 2.11249 A39 2.09903 0.00044 0.00013 0.00058 0.00071 2.09974 A40 2.07207 -0.00052 -0.00004 -0.00118 -0.00122 2.07085 A41 2.11463 -0.00007 -0.00029 0.00187 0.00156 2.11620 A42 2.09378 0.00054 0.00024 0.00001 0.00024 2.09402 A43 2.07359 -0.00044 0.00012 -0.00147 -0.00135 2.07224 A44 1.77185 -0.00202 -0.00077 -0.00591 -0.00660 1.76525 A45 1.76006 0.00098 -0.00095 0.00704 0.00621 1.76626 A46 2.10780 -0.00122 -0.00022 -0.00190 -0.00217 2.10563 A47 2.12353 0.00062 -0.00029 0.00291 0.00265 2.12618 A48 2.05182 0.00060 0.00051 -0.00104 -0.00053 2.05130 A49 2.09999 -0.00023 0.00015 -0.00096 -0.00081 2.09918 A50 2.11374 -0.00001 -0.00028 0.00122 0.00094 2.11468 A51 2.06945 0.00024 0.00013 -0.00026 -0.00013 2.06931 A52 2.07269 -0.00069 -0.00006 -0.00206 -0.00212 2.07058 A53 2.11527 -0.00041 -0.00004 -0.00097 -0.00101 2.11425 A54 2.09511 0.00110 0.00011 0.00307 0.00317 2.09829 A55 2.10860 0.00145 0.00027 0.00242 0.00264 2.11124 A56 2.05437 0.00001 0.00020 -0.00051 -0.00032 2.05406 A57 2.11912 -0.00146 -0.00052 -0.00171 -0.00217 2.11695 A58 1.77395 -0.00070 -0.00017 -0.00134 -0.00172 1.77223 A59 1.78178 -0.00052 -0.00024 -0.00588 -0.00618 1.77560 A60 2.12665 0.00027 -0.00025 0.00172 0.00153 2.12818 A61 2.10307 -0.00065 0.00002 -0.00206 -0.00212 2.10095 A62 2.05219 0.00038 0.00017 0.00084 0.00101 2.05320 A63 2.09477 0.00016 0.00002 0.00040 0.00043 2.09520 A64 2.11600 -0.00007 0.00001 -0.00059 -0.00059 2.11541 A65 2.07241 -0.00009 -0.00003 0.00018 0.00016 2.07257 A66 2.11778 -0.00065 -0.00035 0.00021 -0.00016 2.11761 A67 2.06972 -0.00006 0.00015 -0.00095 -0.00079 2.06893 A68 2.09564 0.00071 0.00020 0.00078 0.00099 2.09662 A69 2.11768 -0.00009 -0.00012 -0.00021 -0.00024 2.11744 A70 2.11659 -0.00084 -0.00047 0.00040 -0.00017 2.11642 A71 2.04850 0.00092 0.00056 -0.00007 0.00050 2.04900 A72 2.11788 -0.00041 -0.00037 0.00031 -0.00006 2.11782 A73 2.09909 0.00011 0.00023 -0.00058 -0.00037 2.09872 A74 2.06621 0.00030 0.00014 0.00030 0.00042 2.06663 A75 2.11377 -0.00017 -0.00000 -0.00064 -0.00063 2.11314 A76 2.10025 0.00005 -0.00002 0.00029 0.00026 2.10051 A77 2.06910 0.00012 0.00003 0.00041 0.00042 2.06952 A78 2.11305 0.00021 -0.00005 0.00076 0.00069 2.11374 A79 2.09839 0.00029 0.00019 -0.00018 0.00001 2.09840 A80 2.07175 -0.00049 -0.00014 -0.00059 -0.00073 2.07102 A81 2.11797 -0.00040 -0.00033 0.00066 0.00031 2.11828 A82 2.09250 0.00069 0.00032 0.00008 0.00039 2.09290 A83 2.07268 -0.00030 0.00001 -0.00066 -0.00067 2.07201 D1 -1.45341 0.00130 0.00413 0.04953 0.05390 -1.39951 D2 -1.53254 -0.00049 0.00271 -0.04700 -0.04423 -1.57677 D3 1.64076 -0.00018 0.00371 -0.05176 -0.04797 1.59279 D4 1.83423 0.00102 -0.00358 0.05227 0.04883 1.88307 D5 -1.28734 0.00030 -0.00518 0.04293 0.03787 -1.24946 D6 0.01551 -0.00024 -0.00120 -0.00394 -0.00514 0.01036 D7 -3.10833 -0.00096 -0.00271 -0.01322 -0.01595 -3.12429 D8 3.13778 0.00046 0.00035 0.00509 0.00544 -3.13997 D9 0.01393 -0.00027 -0.00117 -0.00419 -0.00537 0.00857 D10 3.10523 0.00077 0.00287 0.00595 0.00879 3.11402 D11 0.01659 -0.00006 0.00053 -0.00309 -0.00257 0.01402 D12 -0.01691 0.00007 0.00131 -0.00317 -0.00188 -0.01879 D13 -3.10554 -0.00075 -0.00103 -0.01221 -0.01324 -3.11879 D14 3.13899 -0.00034 -0.00261 0.01788 0.01526 -3.12893 D15 -0.01652 0.00058 0.00146 0.01027 0.01175 -0.00477 D16 -1.78343 0.00157 -0.00189 0.02932 0.02744 -1.75599 D17 0.01483 -0.00104 -0.00410 0.00875 0.00465 0.01948 D18 -3.14068 -0.00012 -0.00003 0.00114 0.00113 -3.13955 D19 1.37560 0.00087 -0.00337 0.02019 0.01682 1.39241 D20 -3.05539 -0.00021 0.00104 -0.01316 -0.01216 -3.06756 D21 0.02090 -0.00068 -0.00179 -0.00866 -0.01046 0.01044 D22 0.07208 0.00072 0.00517 -0.02090 -0.01575 0.05633 D23 -3.13481 0.00024 0.00233 -0.01640 -0.01405 3.13432 D24 -1.40027 -0.00078 0.00412 -0.02940 -0.02530 -1.42556 D25 1.67603 -0.00126 0.00129 -0.02490 -0.02360 1.65243 D26 -1.41688 -0.00139 -0.00561 -0.06943 -0.07491 -1.49178 D27 1.79208 -0.00096 -0.00275 -0.07411 -0.07673 1.71535 D28 -0.02385 0.00049 0.00193 0.00132 0.00324 -0.02061 D29 3.13156 0.00026 0.00055 0.00466 0.00521 3.13676 D30 3.05244 0.00014 -0.00085 0.00603 0.00517 3.05762 D31 -0.07534 -0.00010 -0.00223 0.00937 0.00714 -0.06819 D32 1.45878 0.00152 0.00550 0.05660 0.06225 1.52103 D33 1.15677 -0.00004 0.00206 -0.00597 -0.00383 1.15294 D34 -2.00582 -0.00001 0.00049 0.00494 0.00551 -2.00030 D35 -0.03039 0.00040 -0.00091 0.01529 0.01439 -0.01600 D36 3.12183 0.00037 -0.00151 0.01897 0.01746 3.13929 D37 3.13159 0.00038 0.00061 0.00473 0.00533 3.13692 D38 0.00062 0.00035 0.00000 0.00841 0.00841 0.00903 D39 -3.11172 -0.00043 0.00151 -0.02034 -0.01884 -3.13056 D40 0.03043 -0.00004 0.00167 -0.01249 -0.01082 0.01961 D41 0.00971 -0.00040 -0.00000 -0.00986 -0.00987 -0.00016 D42 -3.13133 -0.00001 0.00016 -0.00202 -0.00185 -3.13318 D43 -0.01208 -0.00004 -0.00012 -0.00021 -0.00031 -0.01239 D44 3.13161 -0.00007 0.00043 -0.00538 -0.00494 3.12667 D45 3.14000 -0.00007 -0.00071 0.00343 0.00273 -3.14046 D46 0.00050 -0.00009 -0.00017 -0.00174 -0.00191 -0.00141 D47 0.01277 -0.00022 0.00023 -0.00660 -0.00638 0.00639 D48 -3.09533 -0.00020 0.00149 -0.01974 -0.01825 -3.11359 D49 -3.13095 -0.00020 -0.00032 -0.00136 -0.00167 -3.13263 D50 0.04413 -0.00018 0.00093 -0.01449 -0.01355 0.03059 D51 -0.00242 0.00017 -0.00024 0.00516 0.00491 0.00249 D52 3.13269 -0.00015 -0.00023 -0.00294 -0.00316 3.12952 D53 3.10577 0.00016 -0.00148 0.01825 0.01675 3.12252 D54 -0.04231 -0.00015 -0.00148 0.01015 0.00867 -0.03364 D55 -1.58550 -0.00039 0.00315 -0.02991 -0.02669 -1.61218 D56 1.59080 -0.00041 0.00442 -0.04351 -0.03899 1.55181 D57 -0.00890 0.00015 0.00013 0.00316 0.00330 -0.00561 D58 3.13215 -0.00024 -0.00004 -0.00455 -0.00459 3.12757 D59 3.13907 0.00045 0.00012 0.01112 0.01125 -3.13287 D60 -0.00306 0.00007 -0.00005 0.00342 0.00336 0.00031 D61 0.02250 -0.00019 -0.00174 0.00464 0.00292 0.02541 D62 3.11173 0.00065 0.00057 0.01362 0.01419 3.12592 D63 -3.13270 0.00005 -0.00038 0.00137 0.00099 -3.13170 D64 -0.04346 0.00089 0.00193 0.01035 0.01227 -0.03119 D65 -1.46819 0.00116 0.00420 0.04725 0.05146 -1.41673 D66 2.03994 -0.00039 -0.00690 -0.02448 -0.03137 2.00856 D67 -1.11018 -0.00063 -0.00707 -0.02960 -0.03668 -1.14686 D68 -0.00086 -0.00027 -0.00082 -0.00633 -0.00715 -0.00801 D69 3.13548 -0.00023 -0.00039 -0.00666 -0.00704 3.12844 D70 -3.13427 -0.00004 -0.00065 -0.00143 -0.00208 -3.13635 D71 0.00208 -0.00000 -0.00022 -0.00176 -0.00197 0.00011 D72 3.13635 0.00028 0.00049 0.00914 0.00965 -3.13719 D73 0.00406 0.00009 0.00083 -0.00123 -0.00040 0.00367 D74 -0.01351 0.00004 0.00032 0.00417 0.00449 -0.00902 D75 3.13739 -0.00015 0.00066 -0.00620 -0.00555 3.13184 D76 3.13827 0.00010 0.00008 -0.00118 -0.00112 3.13715 D77 0.01249 -0.00018 -0.00048 -0.00424 -0.00473 0.00776 D78 -0.00848 0.00013 0.00050 -0.00150 -0.00101 -0.00949 D79 -3.13426 -0.00014 -0.00007 -0.00457 -0.00462 -3.13888 D80 -3.10746 0.00034 0.00211 0.00324 0.00530 -3.10216 D81 -0.01531 0.00031 0.00106 0.00764 0.00870 -0.00660 D82 0.05014 0.00008 0.00154 0.00018 0.00169 0.05183 D83 -3.14089 0.00005 0.00049 0.00459 0.00509 -3.13580 D84 -1.56574 0.00004 -0.00247 0.02152 0.01906 -1.54668 D85 1.62714 0.00003 -0.00142 0.01690 0.01548 1.64262 D86 0.00390 -0.00027 -0.00097 -0.00521 -0.00618 -0.00228 D87 -3.13547 -0.00013 -0.00100 0.00087 -0.00013 -3.13560 D88 3.09574 -0.00022 -0.00198 -0.00065 -0.00262 3.09311 D89 -0.04363 -0.00007 -0.00201 0.00543 0.00342 -0.04021 D90 1.43842 0.00217 0.00560 0.05621 0.06168 1.50010 D91 1.11152 0.00065 0.00209 0.01407 0.01623 1.12775 D92 -2.08564 0.00058 0.00093 0.02512 0.02614 -2.05950 D93 -0.05182 0.00018 -0.00075 0.01186 0.01113 -0.04069 D94 3.09123 -0.00002 -0.00122 0.01469 0.01348 3.10470 D95 -3.13940 0.00027 0.00038 0.00121 0.00158 -3.13782 D96 0.00365 0.00007 -0.00009 0.00403 0.00393 0.00757 D97 -3.07470 -0.00012 0.00095 -0.01538 -0.01444 -3.08914 D98 0.05379 0.00009 0.00138 -0.00976 -0.00838 0.04540 D99 0.01365 -0.00018 -0.00017 -0.00475 -0.00493 0.00872 D100 -3.14105 0.00003 0.00026 0.00086 0.00113 -3.13992 D101 -0.02035 0.00007 0.00012 0.00031 0.00045 -0.01990 D102 3.13203 0.00012 0.00039 -0.00389 -0.00348 3.12855 D103 3.12268 -0.00013 -0.00035 0.00310 0.00276 3.12544 D104 -0.00813 -0.00008 -0.00008 -0.00109 -0.00116 -0.00930 D105 -3.09210 0.00024 0.00111 -0.00851 -0.00739 -3.09949 D106 0.01898 -0.00008 0.00013 -0.00393 -0.00380 0.01517 D107 0.03855 0.00018 0.00084 -0.00426 -0.00341 0.03514 D108 -3.13355 -0.00014 -0.00015 0.00032 0.00017 -3.13338 D109 3.10946 -0.00035 -0.00137 0.00778 0.00639 3.11585 D110 -0.02894 -0.00053 -0.00172 0.00124 -0.00050 -0.02943 D111 -0.00164 -0.00004 -0.00040 0.00321 0.00280 0.00117 D112 -3.14003 -0.00022 -0.00075 -0.00333 -0.00408 3.13907 D113 -0.01480 0.00017 0.00043 0.00115 0.00160 -0.01320 D114 3.13967 -0.00003 0.00000 -0.00436 -0.00435 3.13532 D115 3.12366 0.00035 0.00077 0.00758 0.00836 3.13201 D116 -0.00506 0.00014 0.00035 0.00206 0.00241 -0.00265 D117 0.01065 0.00010 0.00028 -0.00066 -0.00038 0.01027 D118 -3.14015 0.00029 -0.00005 0.00960 0.00956 -3.13060 D119 -3.13314 -0.00004 0.00031 -0.00665 -0.00633 -3.13947 D120 -0.00075 0.00015 -0.00002 0.00362 0.00360 0.00285 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.438168 0.001800 NO RMS Displacement 0.097745 0.001200 NO Predicted change in Energy=-6.031739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.595776 -2.319195 -0.634039 2 16 0 4.383996 -1.497938 1.316387 3 6 0 3.814181 0.136544 0.926174 4 6 0 2.491120 0.509751 1.164769 5 9 0 1.629210 -0.359707 1.705400 6 6 0 2.036144 1.778016 0.843146 7 9 0 0.764998 2.088357 1.105725 8 6 0 2.889331 2.727267 0.274180 9 16 0 2.342007 4.387259 -0.037025 10 16 0 1.419386 4.226842 -1.941056 11 6 0 -0.236263 3.757865 -1.492566 12 6 0 -1.079998 4.622478 -0.792490 13 9 0 -0.644335 5.833699 -0.424307 14 6 0 -2.366774 4.247338 -0.451615 15 6 0 -2.875023 2.995063 -0.807867 16 6 0 -2.032820 2.134875 -1.513384 17 6 0 -0.739369 2.506190 -1.846349 18 9 0 0.026730 1.631955 -2.509696 19 9 0 -2.460926 0.915645 -1.869826 20 9 0 -3.125357 5.111513 0.235355 21 6 0 4.210665 2.351135 0.029223 22 6 0 4.665993 1.088303 0.362053 23 9 0 5.941530 0.769276 0.088982 24 9 0 5.070611 3.220295 -0.520178 25 16 0 -4.538167 2.526866 -0.409208 26 16 0 -4.255158 1.559199 1.461305 27 6 0 -3.718505 -0.050939 0.938949 28 6 0 -2.430912 -0.502714 1.234947 29 9 0 -1.580255 0.279057 1.910298 30 6 0 -2.005767 -1.764224 0.845702 31 9 0 -0.760023 -2.143474 1.151370 32 6 0 -2.847591 -2.622721 0.136287 33 16 0 -2.319723 -4.258758 -0.308043 34 16 0 -1.388326 -3.910104 -2.180127 35 6 0 0.258775 -3.460583 -1.686242 36 6 0 1.107672 -4.361197 -1.038333 37 9 0 0.672595 -5.589439 -0.730076 38 6 0 2.400827 -4.009384 -0.699460 39 6 0 2.916835 -2.748298 -1.012432 40 6 0 2.069561 -1.851530 -1.663879 41 6 0 0.765219 -2.196317 -1.987636 42 9 0 -0.001708 -1.290383 -2.606047 43 9 0 2.504399 -0.625972 -1.988269 44 9 0 3.163862 -4.909718 -0.065608 45 6 0 -4.135603 -2.170022 -0.160751 46 6 0 -4.561372 -0.916749 0.236819 47 9 0 -5.811023 -0.536155 -0.062673 48 9 0 -4.987531 -2.954385 -0.832938 49 17 0 2.342403 2.605521 4.047540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.126846 0.000000 3 C 3.012609 1.774398 0.000000 4 C 3.958311 2.763473 1.395242 0.000000 5 F 4.255947 3.005952 2.372247 1.338330 0.000000 6 C 5.051825 4.058109 2.421309 1.385259 2.340713 7 F 6.093288 5.099317 3.624820 2.339867 2.664487 8 C 5.404035 4.601367 2.827063 2.422622 3.628457 9 S 7.100171 6.374715 4.600394 4.062218 5.106644 10 S 7.392452 7.223085 5.539547 4.961001 5.863199 11 C 7.811294 7.540588 5.947298 5.005026 5.537271 12 C 8.968073 8.471250 6.857870 5.787769 6.196888 13 F 9.693939 9.059086 7.359330 6.379708 6.932744 14 C 9.572343 9.039188 7.549909 6.338879 6.468807 15 C 9.169754 8.797322 7.478199 6.234064 6.152976 16 C 8.034319 7.898130 6.643206 5.502687 5.476675 17 C 7.295054 7.230824 5.834116 4.846510 5.141833 18 F 6.325018 6.589454 5.327873 4.564455 4.929675 19 F 7.860560 7.926556 6.913868 5.822051 5.580141 20 F 10.751147 10.062000 8.566488 7.320166 7.396025 21 C 4.732886 4.062290 2.422010 2.763512 4.101481 22 C 3.550799 2.771086 1.396302 2.389382 3.622618 23 F 3.445645 3.012092 2.372100 3.623535 4.741679 24 F 5.560970 5.109416 3.630436 4.103641 5.441769 25 S 10.342330 9.938899 8.789687 7.480443 7.130246 26 S 9.887944 9.165264 8.211244 6.833852 6.194156 27 C 8.760511 8.239344 7.535029 6.238975 5.411177 28 C 7.494468 6.887675 6.285314 5.025575 4.089788 29 F 7.167142 6.251618 5.485320 4.145494 3.278821 30 C 6.788078 6.412607 6.123005 5.049234 3.990590 31 F 5.648287 5.186991 5.115910 4.196393 3.032690 32 C 7.489275 7.413071 7.253735 6.274711 5.255959 33 S 7.189736 7.429721 7.646355 6.931960 5.903442 34 S 6.382073 7.166858 7.286326 6.765615 6.066973 35 C 4.606460 5.466736 5.692535 5.373563 4.795494 36 C 4.062031 4.947450 5.604833 5.522113 4.879754 37 F 5.108333 5.890915 6.737923 6.640602 5.847799 38 C 2.771069 3.782057 4.672149 4.889385 4.438342 39 C 1.773740 3.023137 3.589671 3.941614 3.840567 40 C 2.767859 3.789936 3.701960 3.708721 3.710995 41 C 4.064541 4.949732 4.819616 4.498800 4.214040 42 F 5.107262 5.887526 5.392004 4.865566 4.702619 43 F 3.012441 3.900508 3.284956 3.351372 3.805265 44 F 3.014017 3.877999 5.183754 5.597951 5.118029 45 C 8.745469 8.672785 8.348695 7.269913 6.323988 46 C 9.304763 9.029001 8.469623 7.254904 6.386731 47 F 10.573890 10.332727 9.699221 8.457311 7.649463 48 F 9.606394 9.724523 9.493073 8.480642 7.546971 49 Cl 7.158750 5.335323 4.243218 3.567174 3.845366 6 7 8 9 10 6 C 0.000000 7 F 1.334567 0.000000 8 C 1.397400 2.369064 0.000000 9 S 2.770632 3.012936 1.775383 0.000000 10 S 3.758845 3.779446 3.052333 2.121861 0.000000 11 C 3.813028 3.246674 3.735353 3.026915 1.778273 12 C 4.525108 3.664560 4.526056 3.512289 2.778966 13 F 5.023940 4.284251 4.756533 3.340721 3.023485 14 C 5.211491 4.110292 5.519424 4.729068 4.068644 15 C 5.322274 4.211140 5.871143 5.454338 4.609050 16 C 4.715617 3.832712 5.270093 5.137312 4.059182 17 C 3.932822 3.339527 4.208679 4.038187 2.762216 18 F 3.911601 3.718146 4.140550 4.366499 2.999380 19 F 5.322362 4.542658 6.041853 6.203179 5.101561 20 F 6.174358 5.003187 6.470132 5.521848 5.116062 21 C 2.391543 3.619465 1.395494 2.764430 3.897630 22 C 2.761025 4.095230 2.418770 4.055031 5.069043 23 F 4.103457 5.437851 3.630970 5.105119 6.043642 24 F 3.625853 4.739530 2.373197 3.006745 4.045179 25 S 6.734295 5.532710 7.461562 7.136973 6.381922 26 S 6.325384 5.060476 7.336032 7.332497 7.133921 27 C 6.039059 4.970533 7.198878 7.574954 7.279544 28 C 5.030887 4.116332 6.297685 6.950576 6.876081 29 F 4.057589 3.069384 5.352365 6.004459 6.278199 30 C 5.374432 4.752592 6.667992 7.584398 7.442484 31 F 4.826141 4.498463 6.149095 7.327029 7.409039 32 C 6.611884 6.015386 7.845614 8.723634 8.333005 33 S 7.532693 7.197230 8.733715 9.826433 9.415576 34 S 7.295333 7.170437 8.269018 9.346363 8.611057 35 C 6.082743 6.232341 7.003754 8.285433 7.778718 36 C 6.487832 6.805230 7.425855 8.891664 8.640978 37 F 7.655958 7.894761 8.665451 10.139120 9.918848 38 C 6.000552 6.566359 6.824153 8.422938 8.386907 39 C 4.970544 5.701773 5.624761 7.224819 7.194253 40 C 4.411337 4.989519 5.039194 6.453167 6.119327 41 C 5.042212 5.284630 5.819737 7.045184 6.456553 42 F 5.046270 5.077497 5.726720 6.657965 5.735983 43 F 3.743706 4.468321 4.063380 5.382026 4.972855 44 F 6.842760 7.489968 7.649468 9.333276 9.488795 45 C 7.394949 6.614654 8.574514 9.218062 8.657209 46 C 7.152385 6.177045 8.294168 8.710002 8.183467 47 F 8.231277 7.176160 9.298363 9.524314 8.859643 48 F 8.633475 7.891721 9.775062 10.404583 9.687442 49 Cl 3.323658 3.377860 3.814734 4.456261 6.272473 11 12 13 14 15 11 C 0.000000 12 C 1.396263 0.000000 13 F 2.369977 1.338812 0.000000 14 C 2.421207 1.383011 2.341812 0.000000 15 C 2.830854 2.422979 3.630556 1.397649 0.000000 16 C 2.421187 2.759660 4.098204 2.387756 1.395344 17 C 1.394621 2.388581 3.619883 2.761399 2.424553 18 F 2.371331 3.621722 4.738548 4.099365 3.629664 19 F 3.629003 4.099783 5.438454 3.622204 2.371331 20 F 3.628352 2.340751 2.666866 1.339468 2.372833 21 C 4.906108 5.815954 5.992076 6.862179 7.163961 22 C 5.882030 6.843958 7.164965 7.752507 7.865835 23 F 7.042591 8.057668 8.323790 9.023141 9.137290 24 F 5.421939 6.314290 6.284877 7.508276 7.954029 25 S 4.603847 4.061703 5.108552 2.770699 1.773186 26 S 5.450780 4.954282 5.904653 3.801493 3.019209 27 C 5.704845 5.639186 6.777754 4.715509 3.611227 28 C 5.514376 5.674774 6.789338 5.040992 4.074895 29 F 5.048554 5.140100 6.097572 4.684496 4.054816 30 C 6.252368 6.658128 7.822714 6.160538 5.112798 31 F 6.487721 7.046920 8.132124 6.781865 5.892062 32 C 7.084072 7.515312 8.756692 6.911912 5.696638 33 S 8.367206 8.980420 10.231233 8.507437 7.292195 34 S 7.784454 8.650176 9.928652 8.395771 7.195464 35 C 7.237994 8.241782 9.422939 8.235888 7.229633 36 C 8.242066 9.249473 10.362552 9.301768 8.368365 37 F 9.422287 10.361405 11.502865 10.299393 9.288990 38 C 8.240959 9.307729 10.307037 9.537552 8.769756 39 C 7.245875 8.387572 9.310129 8.784643 8.159268 40 C 6.067246 7.252021 8.244060 7.638511 6.976470 41 C 6.058080 7.164437 8.301326 7.327307 6.449314 42 F 5.174907 6.278027 7.478336 6.395426 5.463922 43 F 5.193743 6.467149 7.354445 7.059659 6.591163 44 F 9.419344 10.459515 11.404036 10.704607 9.975201 45 C 7.219309 7.474883 8.736016 6.663022 5.355925 46 C 6.599194 6.622875 7.832549 5.653140 4.386048 47 F 7.180609 7.037522 8.209780 5.907278 4.652409 48 F 8.250088 8.525216 9.811257 7.673239 6.313419 49 Cl 6.218536 6.261536 6.272094 6.716719 7.137804 16 17 18 19 20 16 C 0.000000 17 C 1.386274 0.000000 18 F 2.342502 1.338367 0.000000 19 F 1.340465 2.343959 2.666640 0.000000 20 F 3.621063 4.100504 5.438592 4.741156 0.000000 21 C 6.434867 5.295720 4.946579 7.083583 7.840880 22 C 7.034676 6.008775 5.483179 7.470212 8.769686 23 F 8.247587 7.169156 6.517837 8.628999 10.054098 24 F 7.254193 6.002045 5.649932 7.991058 8.445201 25 S 2.765796 4.061609 5.104039 3.007386 3.015277 26 S 3.757521 4.919160 5.840266 3.837950 3.924072 27 C 3.692324 4.813735 5.362096 3.225679 5.243832 28 C 3.829971 4.627008 4.961771 3.413540 5.744648 29 F 3.920520 4.447426 4.893780 3.933213 5.342790 30 C 4.557301 5.204549 5.188812 3.842259 6.992979 31 F 5.198576 5.532280 5.317542 4.623733 7.685618 32 C 5.100979 5.889073 5.776263 4.085834 7.739855 33 S 6.512580 7.115365 6.712199 5.406806 9.420525 34 S 6.115692 6.457661 5.729347 4.953243 9.499547 35 C 6.049003 6.051802 5.163900 5.155759 9.414123 36 C 7.230997 7.157196 6.265079 6.424277 10.453375 37 F 8.221793 8.293306 7.465435 7.309864 11.395915 38 C 7.620473 7.323174 6.382632 7.018711 10.705295 39 C 6.971041 6.455454 5.457207 6.563529 9.992080 40 C 5.722203 5.187785 4.125922 5.312719 8.892594 41 C 5.178143 4.939365 3.933647 4.483994 8.572202 42 F 4.129373 3.941479 2.924064 3.384721 7.669095 43 F 5.332368 4.511387 3.392486 5.200487 8.340107 44 F 8.872871 8.567493 7.655628 8.296282 11.835113 45 C 4.978298 6.020183 6.107175 3.904718 7.361946 46 C 4.332343 5.537491 5.923675 3.493923 6.196942 47 F 4.849101 6.177300 6.690888 4.073902 6.260813 48 F 5.924010 6.992264 6.999204 4.736666 8.346715 49 Cl 7.091400 6.651699 7.021931 7.806591 7.121036 21 22 23 24 25 21 C 0.000000 22 C 1.383056 0.000000 23 F 2.345579 1.342886 0.000000 24 F 1.340443 2.342528 2.671529 0.000000 25 S 8.761574 9.347773 10.637734 9.634406 0.000000 26 S 8.622539 9.000945 10.318900 9.677576 2.124921 27 C 8.334824 8.481184 9.731982 9.490973 3.022325 28 C 7.328627 7.325253 8.545700 8.556524 4.040065 29 F 6.431695 6.485950 7.754660 7.667601 4.379726 30 C 7.499790 7.272084 8.375607 8.762772 5.138219 31 F 6.794738 6.364672 7.384010 8.096937 6.206597 32 C 8.635375 8.383115 9.421069 9.862540 5.447372 33 S 9.297871 8.822716 9.679208 10.516571 7.139777 34 S 8.685220 8.252365 8.987338 9.762985 7.381885 35 C 7.234385 6.656685 7.303208 8.315503 7.777597 36 C 7.471523 6.657311 7.138543 8.570437 8.928421 37 F 8.726236 7.856985 8.298542 9.848757 9.650358 38 C 6.653022 5.678398 5.999485 7.708965 9.537108 39 C 5.363139 4.434892 4.768147 6.364367 9.152502 40 C 5.011319 4.414576 4.993325 6.003146 8.025374 41 C 6.051293 5.614785 6.316747 7.073155 7.275012 42 F 6.160308 6.021229 6.843059 7.101090 6.322734 43 F 3.980551 3.624258 4.251537 4.851237 7.876012 44 F 7.336537 6.198028 6.323790 8.362980 10.711773 45 C 9.494058 9.399898 10.500022 10.674225 4.720651 46 C 9.363269 9.443526 10.638397 10.510151 3.503765 47 F 10.429723 10.610707 11.825805 11.520858 3.335017 48 F 10.653576 10.533843 11.582745 11.806384 5.515939 49 Cl 4.438691 4.613440 5.656473 5.355848 8.198234 26 27 28 29 30 26 S 0.000000 27 C 1.775780 0.000000 28 C 2.762353 1.396285 0.000000 29 F 2.999244 2.371609 1.338239 0.000000 30 C 4.060032 2.424358 1.386963 2.342951 0.000000 31 F 5.101158 3.629937 2.343277 2.667847 1.337588 32 C 4.607100 2.831400 2.423862 3.629542 1.396050 33 S 6.381623 4.606226 4.062148 5.104861 2.766296 34 S 7.168823 5.481927 4.935587 5.858112 3.760541 35 C 7.448547 5.859698 4.951439 5.504728 3.796910 36 C 8.370139 6.766089 5.707650 6.119749 4.470723 37 F 8.954771 7.262396 6.274380 6.818075 4.928384 38 C 8.943162 7.469932 6.275695 6.407071 5.181345 39 C 8.724183 7.423703 6.220269 6.158818 5.352857 40 C 7.835937 6.596859 5.520575 5.534915 4.786848 41 C 7.155646 5.768131 4.844438 5.179055 3.986587 42 F 6.538754 5.283730 4.612449 5.035109 4.019372 43 F 7.897223 6.901000 5.895897 5.718592 5.446890 44 F 9.960933 8.484329 7.239794 7.303028 6.119614 45 C 4.068470 2.423598 2.762944 4.100857 2.390359 46 C 2.779110 1.397512 2.388837 3.621815 2.760447 47 F 3.022206 2.370087 3.620785 4.738838 4.100398 48 F 5.115893 3.630429 4.101602 5.439671 3.622876 49 Cl 7.163185 7.311273 6.352664 5.036614 6.946439 31 32 33 34 35 31 F 0.000000 32 C 2.370234 0.000000 33 S 3.006156 1.775581 0.000000 34 S 3.822906 3.025323 2.119848 0.000000 35 C 3.290101 3.697720 3.030704 1.777339 0.000000 36 C 3.633370 4.477291 3.505831 2.781579 1.396967 37 F 4.179343 4.684411 3.301938 3.028236 2.370133 38 C 4.110737 5.492467 4.743309 4.069387 2.421426 39 C 4.308960 5.879109 5.495379 4.609524 2.833135 40 C 4.002174 5.292798 5.186410 4.057243 2.422498 41 C 3.490346 4.212513 4.073274 2.758963 1.394881 42 F 3.926956 4.170680 4.411946 2.994504 2.371426 43 F 4.776672 6.094632 6.268369 5.096630 3.628921 44 F 4.952778 6.434957 5.527407 5.117893 3.628495 45 C 3.621726 1.397191 2.771629 3.827962 4.827341 46 C 4.097744 2.420226 4.060897 4.986985 5.779539 47 F 5.437828 3.629776 5.109516 5.952091 6.930419 48 F 4.739924 2.372497 3.015642 3.960125 5.339297 49 Cl 6.369129 8.340771 9.371491 9.754770 8.603219 36 37 38 39 40 36 C 0.000000 37 F 1.338989 0.000000 38 C 1.382338 2.341857 0.000000 39 C 2.423878 3.631586 1.398054 0.000000 40 C 2.759523 4.098227 2.386666 1.395151 0.000000 41 C 2.388547 3.619850 2.760765 2.425934 1.387446 42 F 3.621926 4.738759 4.098806 3.630842 2.343655 43 F 4.099406 5.438250 3.622048 2.372051 1.340263 44 F 2.339869 2.666448 1.339624 2.372601 3.620011 45 C 5.750072 5.927505 6.811634 7.127176 6.392565 46 C 6.754872 7.082608 7.675494 7.799921 6.961016 47 F 7.965626 8.247328 8.938864 9.053790 8.148477 48 F 6.258818 6.244287 7.464493 7.909089 7.190918 49 Cl 8.713542 9.631782 8.142136 7.388955 7.249830 41 42 43 44 45 41 C 0.000000 42 F 1.338404 0.000000 43 F 2.343231 2.665270 0.000000 44 F 4.100027 5.438221 4.741518 0.000000 45 C 5.230321 4.882861 7.057870 7.797254 0.000000 46 C 5.912535 5.386282 7.413548 8.701408 1.382040 47 F 7.050431 6.386373 8.535937 9.983818 2.342259 48 F 5.916259 5.547184 7.930026 8.417679 1.338971 49 Cl 7.872008 8.058731 6.848341 8.606485 9.081854 46 47 48 49 46 C 0.000000 47 F 1.340215 0.000000 48 F 2.340503 2.668199 0.000000 49 Cl 8.636555 9.656207 10.414391 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.484765 2.497290 -0.463575 2 16 0 -4.358320 1.503711 1.412669 3 6 0 -3.746769 -0.082847 0.905392 4 6 0 -2.432010 -0.463536 1.175917 5 9 0 -1.610360 0.361246 1.836034 6 6 0 -1.943732 -1.692773 0.764210 7 9 0 -0.682898 -2.013546 1.061653 8 6 0 -2.754136 -2.594345 0.069126 9 16 0 -2.168602 -4.213723 -0.363019 10 16 0 -1.155094 -3.871544 -2.195506 11 6 0 0.469479 -3.429538 -1.623098 12 6 0 1.289634 -4.346237 -0.962370 13 9 0 0.853454 -5.590105 -0.727942 14 6 0 2.552488 -3.991403 -0.524179 15 6 0 3.059984 -2.707045 -0.739345 16 6 0 2.241691 -1.794243 -1.405808 17 6 0 0.971725 -2.146053 -1.836123 18 9 0 0.227145 -1.222376 -2.455517 19 9 0 2.669629 -0.543542 -1.628216 20 9 0 3.288247 -4.907287 0.119240 21 6 0 -4.066897 -2.210147 -0.207373 22 6 0 -4.556004 -0.987345 0.214970 23 9 0 -5.820827 -0.657008 -0.092344 24 9 0 -4.886154 -3.033813 -0.876087 25 16 0 4.694524 -2.261201 -0.216189 26 16 0 4.305461 -1.470852 1.717530 27 6 0 3.772610 0.174976 1.316639 28 6 0 2.465658 0.585507 1.586734 29 9 0 1.593726 -0.262705 2.144545 30 6 0 2.042507 1.873111 1.292308 31 9 0 0.777895 2.210942 1.567573 32 6 0 2.906218 2.800748 0.707119 33 16 0 2.377907 4.465337 0.386623 34 16 0 1.545488 4.279883 -1.554109 35 6 0 -0.117538 3.771421 -1.187036 36 6 0 -1.010180 4.601029 -0.504057 37 9 0 -0.608359 5.800172 -0.064185 38 6 0 -2.313430 4.207392 -0.264380 39 6 0 -2.795376 2.975196 -0.716016 40 6 0 -1.904235 2.149725 -1.402247 41 6 0 -0.590462 2.535095 -1.626960 42 9 0 0.218932 1.696714 -2.285233 43 9 0 -2.305056 0.954728 -1.857910 44 9 0 -3.119624 5.038826 0.408942 45 6 0 4.213653 2.389396 0.435927 46 6 0 4.636899 1.109241 0.739410 47 9 0 5.905125 0.769546 0.470364 48 9 0 5.086661 3.239913 -0.118438 49 17 0 -2.396710 -2.811864 3.860845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0518047 0.0493561 0.0309371 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9808.4569870940 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9808.2809547878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.03D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953316 0.000130 0.005689 -0.301921 Ang= 35.15 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 80310828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 5141. Iteration 1 A*A^-1 deviation from orthogonality is 9.19D-15 for 2511 972. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 8.82D-14 for 3228 3213. Error on total polarization charges = 0.03185 SCF Done: E(RB3LYP) = -6158.91649737 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001240373 0.000465135 0.000267999 2 16 -0.000090186 -0.001138688 0.000540716 3 6 -0.000773363 0.001521367 -0.000726599 4 6 -0.000239305 -0.000790453 -0.001238037 5 9 0.000717487 0.000218617 0.000073070 6 6 0.002422521 0.002700824 0.001637585 7 9 -0.001185638 -0.000246947 -0.002456726 8 6 -0.003132135 -0.002811426 -0.000527062 9 16 0.000257363 0.000943084 0.000719020 10 16 0.000414742 -0.000292032 0.000041737 11 6 -0.000137517 -0.000221087 0.000793519 12 6 0.000881499 -0.000060542 -0.000260835 13 9 -0.000067733 -0.000000247 -0.000231690 14 6 -0.002027015 -0.000075523 0.001020479 15 6 0.002533932 0.001053088 0.000121612 16 6 -0.000908899 -0.001049210 -0.000325203 17 6 0.000518881 -0.000445104 -0.000511727 18 9 -0.000298834 0.000714893 0.000308092 19 9 0.000415677 0.000617925 -0.000108541 20 9 0.000569893 -0.000443811 -0.000616642 21 6 0.001041513 0.001282365 0.000965573 22 6 0.001490128 -0.001437539 -0.001928301 23 9 -0.001603021 0.000887265 0.000910606 24 9 -0.000230115 -0.000708837 -0.000113033 25 16 -0.001189332 -0.000455704 0.000394027 26 16 -0.000121475 0.000698290 0.000262571 27 6 0.000425579 -0.002290970 -0.001330907 28 6 -0.000059556 0.001147236 0.000957510 29 9 -0.000301068 -0.000284768 -0.000522247 30 6 -0.000936953 -0.000172705 -0.000786737 31 9 0.000156362 -0.000120119 0.000071688 32 6 0.000620715 0.001487567 0.000643141 33 16 -0.000557319 -0.000630241 -0.000023448 34 16 -0.000143243 -0.000318557 -0.000076293 35 6 0.000728720 0.000133092 0.000391049 36 6 -0.001169147 0.000056980 -0.000476888 37 9 0.000021278 0.000098488 -0.000104586 38 6 0.002279936 -0.000115283 0.000919613 39 6 -0.002614397 -0.001040388 0.000328744 40 6 0.000699666 0.001267214 -0.000411392 41 6 -0.000089693 0.000134440 -0.000614393 42 9 0.000380645 -0.000676103 0.000379505 43 9 -0.000371893 -0.000524459 0.000163697 44 9 -0.000642719 0.000463076 -0.000571602 45 6 0.000587283 -0.002044894 -0.000452045 46 6 -0.001467935 0.002091114 0.001247234 47 9 0.000881178 -0.000350557 -0.000119326 48 9 0.000243578 0.000568640 0.000074262 49 17 0.000829541 0.000195495 0.001301211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132135 RMS 0.000988939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788851 RMS 0.000540282 Search for a local minimum. Step number 9 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.20D-04 DEPred=-6.03D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.5907D+00 6.7008D-01 Trust test= 6.96D-01 RLast= 2.23D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00537 0.00745 0.00790 0.00885 0.00925 Eigenvalues --- 0.01420 0.01507 0.01546 0.01595 0.01927 Eigenvalues --- 0.01970 0.02012 0.02076 0.02097 0.02105 Eigenvalues --- 0.02130 0.02158 0.02214 0.02298 0.02306 Eigenvalues --- 0.02316 0.02321 0.02334 0.02344 0.02363 Eigenvalues --- 0.02378 0.02388 0.02399 0.02404 0.02407 Eigenvalues --- 0.02415 0.02423 0.02434 0.02436 0.02450 Eigenvalues --- 0.02453 0.02456 0.02477 0.02509 0.02600 Eigenvalues --- 0.02964 0.03595 0.06412 0.08051 0.09102 Eigenvalues --- 0.09724 0.12054 0.12490 0.16112 0.16928 Eigenvalues --- 0.17381 0.22080 0.24878 0.24970 0.24971 Eigenvalues --- 0.24980 0.24982 0.24992 0.24993 0.24995 Eigenvalues --- 0.24995 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25010 0.25170 Eigenvalues --- 0.25399 0.25500 0.26307 0.27016 0.27715 Eigenvalues --- 0.27776 0.28920 0.28975 0.29620 0.29768 Eigenvalues --- 0.29803 0.29904 0.30102 0.30148 0.30644 Eigenvalues --- 0.33894 0.43251 0.43527 0.44026 0.44110 Eigenvalues --- 0.44191 0.44787 0.44969 0.45424 0.46844 Eigenvalues --- 0.47511 0.47985 0.48302 0.48340 0.49084 Eigenvalues --- 0.49241 0.49883 0.50075 0.50147 0.50262 Eigenvalues --- 0.50507 0.50765 0.50993 0.52385 0.52929 Eigenvalues --- 0.54021 0.54224 0.54784 0.54997 0.55660 Eigenvalues --- 0.56023 0.56471 0.56518 0.56816 0.56901 Eigenvalues --- 0.56985 0.57749 0.57822 0.58297 0.59704 Eigenvalues --- 0.60261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-5.66510768D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19807 -0.08808 -0.10998 Iteration 1 RMS(Cart)= 0.07341705 RMS(Int)= 0.00075299 Iteration 2 RMS(Cart)= 0.00219079 RMS(Int)= 0.00007418 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00007417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01916 -0.00036 -0.00431 -0.00286 -0.00715 4.01201 R2 3.35188 0.00114 -0.00115 0.00287 0.00172 3.35361 R3 3.35313 0.00132 -0.00065 0.00315 0.00250 3.35562 R4 2.63663 -0.00072 0.00075 -0.00117 -0.00044 2.63618 R5 2.63863 -0.00014 -0.00045 -0.00027 -0.00069 2.63794 R6 2.52908 -0.00057 0.00067 -0.00084 -0.00017 2.52891 R7 2.61776 0.00016 -0.00019 -0.00008 -0.00033 2.61743 R8 2.52197 0.00059 -0.00014 0.00104 0.00089 2.52286 R9 2.64070 -0.00279 0.00196 -0.00380 -0.00188 2.63883 R10 6.28080 0.00138 0.02531 0.02160 0.04691 6.32772 R11 3.35499 -0.00005 -0.00005 0.00051 0.00046 3.35545 R12 2.63710 0.00057 -0.00089 0.00103 0.00017 2.63727 R13 4.00974 -0.00048 -0.00412 -0.00234 -0.00647 4.00326 R14 3.36045 0.00021 0.00023 0.00085 0.00108 3.36153 R15 2.63856 -0.00037 0.00016 -0.00054 -0.00036 2.63820 R16 2.63545 -0.00007 0.00000 0.00009 0.00007 2.63552 R17 2.52999 -0.00009 -0.00006 -0.00016 -0.00022 2.52977 R18 2.61351 0.00070 -0.00033 0.00112 0.00084 2.61435 R19 2.64117 -0.00058 0.00038 -0.00093 -0.00053 2.64064 R20 2.53123 -0.00093 0.00074 -0.00111 -0.00036 2.53086 R21 2.63682 0.00033 0.00002 0.00049 0.00050 2.63732 R22 3.35084 0.00158 -0.00101 0.00405 0.00305 3.35389 R23 2.61968 0.00033 -0.00024 0.00037 0.00009 2.61976 R24 2.53311 -0.00066 0.00065 -0.00078 -0.00013 2.53298 R25 2.52915 -0.00079 0.00010 -0.00074 -0.00064 2.52850 R26 2.61360 -0.00002 0.00013 0.00042 0.00061 2.61420 R27 2.53307 -0.00056 0.00054 -0.00056 -0.00002 2.53305 R28 2.53769 -0.00192 0.00135 -0.00237 -0.00102 2.53667 R29 4.01552 -0.00023 -0.00483 -0.00245 -0.00726 4.00826 R30 3.35574 0.00062 -0.00060 0.00164 0.00103 3.35677 R31 2.63860 -0.00078 0.00026 -0.00148 -0.00125 2.63734 R32 2.64091 -0.00083 0.00049 -0.00123 -0.00071 2.64020 R33 2.52890 -0.00062 0.00055 -0.00086 -0.00031 2.52860 R34 2.62098 0.00000 0.00000 -0.00013 -0.00019 2.62079 R35 2.52768 0.00020 0.00023 0.00041 0.00064 2.52832 R36 2.63815 -0.00075 0.00052 -0.00108 -0.00060 2.63755 R37 3.35536 0.00054 0.00006 0.00166 0.00171 3.35707 R38 2.64031 -0.00046 0.00018 -0.00040 -0.00018 2.64013 R39 4.00593 0.00024 -0.00413 -0.00080 -0.00495 4.00098 R40 3.35868 0.00036 0.00005 0.00141 0.00147 3.36015 R41 2.63989 -0.00064 0.00019 -0.00068 -0.00046 2.63943 R42 2.63594 -0.00010 0.00002 -0.00010 -0.00012 2.63583 R43 2.53032 -0.00012 -0.00001 -0.00020 -0.00020 2.53012 R44 2.61224 0.00077 -0.00034 0.00131 0.00103 2.61327 R45 2.64194 -0.00047 0.00041 -0.00064 -0.00021 2.64173 R46 2.53152 -0.00094 0.00077 -0.00115 -0.00038 2.53114 R47 2.63645 0.00002 0.00004 -0.00001 0.00001 2.63646 R48 2.62189 -0.00013 -0.00022 -0.00027 -0.00055 2.62134 R49 2.53273 -0.00064 0.00063 -0.00071 -0.00009 2.53264 R50 2.52922 -0.00085 0.00009 -0.00090 -0.00081 2.52840 R51 2.61168 0.00112 -0.00070 0.00164 0.00099 2.61267 R52 2.53029 -0.00053 0.00046 -0.00057 -0.00011 2.53017 R53 2.53264 -0.00089 0.00087 -0.00091 -0.00003 2.53261 A1 1.76685 -0.00043 0.00118 0.00166 0.00292 1.76977 A2 1.75788 0.00148 0.00244 0.00382 0.00639 1.76427 A3 2.10983 -0.00032 0.00062 -0.00253 -0.00218 2.10765 A4 2.11861 0.00034 0.00032 0.00290 0.00332 2.12193 A5 2.05471 -0.00002 -0.00093 -0.00020 -0.00116 2.05355 A6 2.10135 -0.00054 0.00007 -0.00230 -0.00230 2.09905 A7 2.11372 0.00014 0.00043 0.00066 0.00113 2.11485 A8 2.06810 0.00040 -0.00049 0.00173 0.00117 2.06927 A9 2.07151 0.00049 -0.00006 0.00049 0.00030 2.07181 A10 2.11289 0.00009 -0.00003 0.00007 -0.00000 2.11288 A11 1.54463 -0.00045 -0.00409 -0.00167 -0.00579 1.53884 A12 2.09865 -0.00056 0.00025 -0.00037 -0.00025 2.09841 A13 1.41029 0.00176 0.00282 0.01440 0.01724 1.42753 A14 1.73875 -0.00038 -0.00621 -0.00194 -0.00816 1.73059 A15 2.11565 -0.00034 0.00042 -0.00029 -0.00008 2.11557 A16 2.05611 0.00038 -0.00064 0.00042 -0.00023 2.05588 A17 2.10964 -0.00006 0.00069 -0.00059 0.00019 2.10983 A18 1.79328 -0.00213 0.00308 -0.00741 -0.00463 1.78865 A19 1.77058 -0.00019 0.00049 0.00250 0.00280 1.77338 A20 2.12440 0.00013 0.00073 0.00085 0.00165 2.12605 A21 2.10434 -0.00024 -0.00055 -0.00119 -0.00187 2.10247 A22 2.05439 0.00011 -0.00006 0.00025 0.00016 2.05455 A23 2.09609 -0.00006 0.00007 -0.00012 -0.00006 2.09603 A24 2.11513 0.00002 -0.00018 0.00010 -0.00009 2.11504 A25 2.07189 0.00004 0.00010 0.00011 0.00020 2.07209 A26 2.11595 -0.00023 0.00064 -0.00066 -0.00004 2.11591 A27 2.06955 -0.00006 -0.00040 -0.00024 -0.00065 2.06890 A28 2.09768 0.00029 -0.00023 0.00092 0.00069 2.09836 A29 2.05075 0.00043 -0.00091 0.00101 0.00008 2.05083 A30 2.11806 -0.00089 0.00037 -0.00205 -0.00158 2.11647 A31 2.11417 0.00046 0.00070 0.00078 0.00131 2.11548 A32 2.11705 -0.00042 0.00065 -0.00075 -0.00007 2.11697 A33 2.09717 0.00059 -0.00050 0.00131 0.00079 2.09795 A34 2.06888 -0.00017 -0.00017 -0.00047 -0.00066 2.06822 A35 2.11304 0.00010 -0.00012 0.00005 -0.00005 2.11299 A36 2.10075 -0.00036 0.00010 -0.00062 -0.00053 2.10022 A37 2.06936 0.00026 0.00001 0.00061 0.00061 2.06997 A38 2.11249 -0.00023 0.00026 -0.00027 -0.00002 2.11247 A39 2.09974 0.00052 -0.00011 0.00148 0.00136 2.10110 A40 2.07085 -0.00029 -0.00016 -0.00114 -0.00131 2.06954 A41 2.11620 -0.00036 0.00090 -0.00049 0.00034 2.11654 A42 2.09402 0.00048 -0.00043 0.00157 0.00108 2.09510 A43 2.07224 -0.00010 -0.00051 -0.00036 -0.00093 2.07131 A44 1.76525 0.00059 0.00024 0.00426 0.00444 1.76969 A45 1.76626 0.00025 0.00314 0.00500 0.00825 1.77451 A46 2.10563 -0.00066 0.00001 -0.00372 -0.00391 2.10172 A47 2.12618 -0.00001 0.00111 0.00196 0.00323 2.12941 A48 2.05130 0.00067 -0.00113 0.00165 0.00053 2.05182 A49 2.09918 0.00020 -0.00046 -0.00014 -0.00061 2.09857 A50 2.11468 -0.00036 0.00074 -0.00068 0.00008 2.11476 A51 2.06931 0.00016 -0.00028 0.00084 0.00054 2.06985 A52 2.07058 -0.00006 -0.00030 -0.00022 -0.00053 2.07005 A53 2.11425 0.00024 -0.00011 0.00029 0.00019 2.11445 A54 2.09829 -0.00018 0.00041 -0.00004 0.00036 2.09865 A55 2.11124 0.00020 -0.00003 0.00099 0.00080 2.11204 A56 2.05406 0.00012 -0.00046 0.00014 -0.00032 2.05374 A57 2.11695 -0.00033 0.00062 -0.00118 -0.00041 2.11653 A58 1.77223 0.00016 -0.00000 -0.00018 -0.00051 1.77172 A59 1.77560 0.00049 -0.00074 0.00292 0.00212 1.77771 A60 2.12818 0.00013 0.00080 0.00113 0.00205 2.13023 A61 2.10095 -0.00034 -0.00046 -0.00151 -0.00212 2.09882 A62 2.05320 0.00021 -0.00013 0.00032 0.00017 2.05337 A63 2.09520 0.00001 0.00005 0.00003 0.00008 2.09528 A64 2.11541 -0.00013 -0.00013 -0.00013 -0.00028 2.11513 A65 2.07257 0.00012 0.00008 0.00012 0.00020 2.07277 A66 2.11761 -0.00039 0.00068 -0.00107 -0.00042 2.11720 A67 2.06893 -0.00005 -0.00046 -0.00029 -0.00075 2.06818 A68 2.09662 0.00044 -0.00020 0.00134 0.00115 2.09777 A69 2.11744 -0.00067 0.00019 -0.00078 -0.00043 2.11702 A70 2.11642 0.00000 0.00091 -0.00121 -0.00049 2.11593 A71 2.04900 0.00067 -0.00102 0.00174 0.00070 2.04970 A72 2.11782 -0.00062 0.00073 -0.00141 -0.00065 2.11717 A73 2.09872 0.00050 -0.00054 0.00103 0.00048 2.09920 A74 2.06663 0.00011 -0.00020 0.00038 0.00017 2.06681 A75 2.11314 0.00026 -0.00012 0.00063 0.00053 2.11366 A76 2.10051 -0.00032 0.00009 -0.00065 -0.00057 2.09994 A77 2.06952 0.00006 0.00003 0.00003 0.00005 2.06957 A78 2.11374 -0.00021 0.00024 -0.00004 0.00019 2.11393 A79 2.09840 0.00041 -0.00039 0.00097 0.00059 2.09899 A80 2.07102 -0.00020 0.00014 -0.00091 -0.00077 2.07025 A81 2.11828 -0.00046 0.00072 -0.00137 -0.00067 2.11761 A82 2.09290 0.00051 -0.00057 0.00163 0.00107 2.09397 A83 2.07201 -0.00005 -0.00014 -0.00026 -0.00040 2.07161 D1 -1.39951 -0.00185 0.00240 -0.03898 -0.03617 -1.43568 D2 -1.57677 -0.00000 -0.01419 -0.00506 -0.01914 -1.59590 D3 1.59279 0.00018 -0.01692 0.00579 -0.01102 1.58177 D4 1.88307 0.00012 0.01684 0.02934 0.04625 1.92931 D5 -1.24946 -0.00058 0.01787 0.00719 0.02514 -1.22432 D6 0.01036 -0.00053 0.00139 -0.01560 -0.01419 -0.00383 D7 -3.12429 -0.00104 0.00227 -0.02939 -0.02707 3.13183 D8 -3.13997 0.00014 0.00039 0.00577 0.00613 -3.13384 D9 0.00857 -0.00037 0.00127 -0.00802 -0.00675 0.00182 D10 3.11402 0.00108 -0.00400 0.02730 0.02329 3.13732 D11 0.01402 0.00022 -0.00157 0.00688 0.00533 0.01935 D12 -0.01879 0.00040 -0.00300 0.00584 0.00283 -0.01596 D13 -3.11879 -0.00046 -0.00056 -0.01457 -0.01514 -3.13393 D14 -3.12893 -0.00076 0.00825 -0.00175 0.00650 -3.12243 D15 -0.00477 0.00022 -0.00059 0.01049 0.00993 0.00516 D16 -1.75599 0.00093 0.00921 0.01378 0.02299 -1.73300 D17 0.01948 -0.00126 0.00913 -0.01526 -0.00615 0.01333 D18 -3.13955 -0.00028 0.00028 -0.00302 -0.00272 3.14091 D19 1.39241 0.00044 0.01008 0.00026 0.01034 1.40275 D20 -3.06756 0.00030 -0.00449 -0.00207 -0.00661 -3.07417 D21 0.01044 -0.00009 0.00152 -0.01020 -0.00871 0.00173 D22 0.05633 0.00131 -0.01346 0.01036 -0.00312 0.05320 D23 3.13432 0.00092 -0.00746 0.00224 -0.00522 3.12910 D24 -1.42556 -0.00045 -0.01326 -0.00524 -0.01849 -1.44406 D25 1.65243 -0.00084 -0.00726 -0.01336 -0.02059 1.63184 D26 -1.49178 -0.00024 -0.00360 -0.03491 -0.03840 -1.53019 D27 1.71535 0.00015 -0.00970 -0.02658 -0.03622 1.67913 D28 -0.02061 0.00012 -0.00323 0.00801 0.00479 -0.01581 D29 3.13676 0.00002 -0.00008 0.00255 0.00248 3.13925 D30 3.05762 -0.00028 0.00272 -0.00007 0.00269 3.06031 D31 -0.06819 -0.00038 0.00587 -0.00553 0.00038 -0.06781 D32 1.52103 -0.00093 0.00132 -0.04013 -0.03901 1.48202 D33 1.15294 -0.00016 -0.00487 0.01439 0.00961 1.16255 D34 -2.00030 -0.00047 0.00010 0.00434 0.00458 -1.99572 D35 -0.01600 -0.00003 0.00467 0.00102 0.00573 -0.01027 D36 3.13929 -0.00021 0.00649 -0.00703 -0.00050 3.13880 D37 3.13692 0.00027 -0.00016 0.01081 0.01064 -3.13562 D38 0.00903 0.00009 0.00166 0.00275 0.00441 0.01345 D39 -3.13056 0.00028 -0.00675 0.00649 -0.00032 -3.13088 D40 0.01961 0.00008 -0.00550 0.00115 -0.00436 0.01524 D41 -0.00016 -0.00002 -0.00195 -0.00316 -0.00514 -0.00530 D42 -3.13318 -0.00022 -0.00069 -0.00850 -0.00918 3.14082 D43 -0.01239 -0.00007 0.00017 -0.00011 0.00009 -0.01229 D44 3.12667 0.00017 -0.00183 0.00808 0.00625 3.13291 D45 -3.14046 -0.00025 0.00197 -0.00805 -0.00605 3.13667 D46 -0.00141 -0.00001 -0.00004 0.00014 0.00010 -0.00130 D47 0.00639 -0.00002 -0.00173 -0.00213 -0.00388 0.00251 D48 -3.11359 0.00030 -0.00659 0.01147 0.00484 -3.10875 D49 -3.13263 -0.00027 0.00031 -0.01045 -0.01013 3.14042 D50 0.03059 0.00006 -0.00455 0.00315 -0.00141 0.02917 D51 0.00249 0.00009 0.00145 0.00170 0.00315 0.00564 D52 3.12952 0.00024 -0.00017 0.00905 0.00888 3.13840 D53 3.12252 -0.00025 0.00629 -0.01190 -0.00560 3.11691 D54 -0.03364 -0.00010 0.00467 -0.00456 0.00013 -0.03351 D55 -1.61218 -0.00004 -0.01159 0.02181 0.01035 -1.60183 D56 1.55181 0.00030 -0.01658 0.03590 0.01941 1.57123 D57 -0.00561 -0.00007 0.00040 0.00096 0.00138 -0.00422 D58 3.12757 0.00012 -0.00083 0.00620 0.00535 3.13292 D59 -3.13287 -0.00023 0.00199 -0.00628 -0.00427 -3.13713 D60 0.00031 -0.00004 0.00076 -0.00105 -0.00029 0.00001 D61 0.02541 -0.00029 0.00407 -0.00608 -0.00198 0.02343 D62 3.12592 0.00057 0.00167 0.01413 0.01579 -3.14147 D63 -3.13170 -0.00018 0.00096 -0.00069 0.00031 -3.13139 D64 -0.03119 0.00068 -0.00144 0.01952 0.01809 -0.01311 D65 -1.41673 -0.00130 0.00179 -0.04161 -0.03945 -1.45617 D66 2.00856 -0.00041 0.00760 -0.01122 -0.00364 2.00493 D67 -1.14686 -0.00054 0.00690 -0.02048 -0.01357 -1.16043 D68 -0.00801 -0.00022 0.00023 -0.00973 -0.00947 -0.01748 D69 3.12844 -0.00007 -0.00061 -0.00623 -0.00678 3.12166 D70 -3.13635 -0.00009 0.00088 -0.00087 0.00001 -3.13634 D71 0.00011 0.00006 0.00005 0.00263 0.00270 0.00280 D72 -3.13719 0.00011 0.00092 0.00653 0.00744 -3.12975 D73 0.00367 0.00027 -0.00174 0.01077 0.00903 0.01270 D74 -0.00902 -0.00002 0.00025 -0.00249 -0.00226 -0.01128 D75 3.13184 0.00013 -0.00241 0.00175 -0.00067 3.13117 D76 3.13715 0.00002 -0.00038 -0.00010 -0.00050 3.13665 D77 0.00776 -0.00009 0.00003 -0.00239 -0.00236 0.00541 D78 -0.00949 0.00017 -0.00120 0.00334 0.00214 -0.00735 D79 -3.13888 0.00005 -0.00079 0.00104 0.00028 -3.13860 D80 -3.10216 0.00019 -0.00317 0.00299 -0.00024 -3.10240 D81 -0.00660 0.00009 -0.00041 0.00187 0.00144 -0.00516 D82 0.05183 0.00007 -0.00275 0.00066 -0.00212 0.04971 D83 -3.13580 -0.00002 0.00002 -0.00047 -0.00044 -3.13624 D84 -1.54668 -0.00026 0.00872 -0.00342 0.00534 -1.54134 D85 1.64262 -0.00017 0.00590 -0.00229 0.00359 1.64621 D86 -0.00228 -0.00006 0.00071 -0.00173 -0.00101 -0.00329 D87 -3.13560 -0.00016 0.00197 -0.00432 -0.00236 -3.13796 D88 3.09311 -0.00014 0.00345 -0.00280 0.00071 3.09382 D89 -0.04021 -0.00024 0.00471 -0.00539 -0.00064 -0.04084 D90 1.50010 -0.00129 0.00100 -0.03078 -0.03005 1.47006 D91 1.12775 -0.00005 -0.00097 0.02958 0.02873 1.15647 D92 -2.05950 -0.00004 0.00331 0.02814 0.03158 -2.02792 D93 -0.04069 0.00012 0.00370 0.00391 0.00764 -0.03305 D94 3.10470 0.00011 0.00511 -0.00072 0.00441 3.10911 D95 -3.13782 0.00012 -0.00045 0.00536 0.00491 -3.13291 D96 0.00757 0.00012 0.00097 0.00073 0.00168 0.00926 D97 -3.08914 -0.00018 -0.00476 -0.00244 -0.00724 -3.09637 D98 0.04540 -0.00005 -0.00443 -0.00093 -0.00536 0.04004 D99 0.00872 -0.00017 -0.00063 -0.00380 -0.00445 0.00427 D100 -3.13992 -0.00004 -0.00030 -0.00229 -0.00258 3.14068 D101 -0.01990 0.00004 -0.00015 0.00242 0.00230 -0.01760 D102 3.12855 0.00007 -0.00147 0.00643 0.00497 3.13351 D103 3.12544 0.00004 0.00124 -0.00215 -0.00089 3.12456 D104 -0.00930 0.00007 -0.00008 0.00186 0.00178 -0.00751 D105 -3.09949 0.00005 -0.00369 0.00808 0.00439 -3.09510 D106 0.01517 -0.00014 -0.00101 -0.00242 -0.00344 0.01173 D107 0.03514 0.00002 -0.00235 0.00401 0.00167 0.03681 D108 -3.13338 -0.00017 0.00033 -0.00649 -0.00616 -3.13954 D109 3.11585 -0.00012 0.00401 -0.01117 -0.00717 3.10868 D110 -0.02943 -0.00015 0.00335 -0.00899 -0.00563 -0.03506 D111 0.00117 0.00007 0.00135 -0.00069 0.00066 0.00183 D112 3.13907 0.00005 0.00070 0.00150 0.00220 3.14127 D113 -0.01320 0.00008 -0.00054 0.00385 0.00334 -0.00987 D114 3.13532 -0.00005 -0.00087 0.00237 0.00150 3.13682 D115 3.13201 0.00010 0.00010 0.00170 0.00182 3.13384 D116 -0.00265 -0.00002 -0.00023 0.00022 -0.00001 -0.00266 D117 0.01027 0.00002 -0.00064 0.00212 0.00148 0.01175 D118 -3.13060 -0.00013 0.00199 -0.00208 -0.00010 -3.13070 D119 -3.13947 0.00013 -0.00188 0.00467 0.00281 -3.13666 D120 0.00285 -0.00003 0.00075 0.00048 0.00123 0.00408 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.359352 0.001800 NO RMS Displacement 0.075168 0.001200 NO Predicted change in Energy=-2.880772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.530241 -2.300575 -0.631292 2 16 0 4.311444 -1.461329 1.306541 3 6 0 3.767340 0.181267 0.907779 4 6 0 2.462454 0.588039 1.186806 5 9 0 1.598921 -0.260291 1.757363 6 6 0 2.032376 1.870746 0.889898 7 9 0 0.779772 2.214565 1.198292 8 6 0 2.889920 2.798540 0.295114 9 16 0 2.375518 4.473127 0.005271 10 16 0 1.459219 4.347283 -1.900596 11 6 0 -0.190023 3.836966 -1.471799 12 6 0 -1.056889 4.669719 -0.761807 13 9 0 -0.652120 5.885190 -0.373347 14 6 0 -2.338226 4.260711 -0.438025 15 6 0 -2.816844 3.005297 -0.822079 16 6 0 -1.952811 2.178654 -1.541688 17 6 0 -0.665441 2.584079 -1.858217 18 9 0 0.120769 1.744284 -2.541541 19 9 0 -2.354814 0.961693 -1.934185 20 9 0 -3.121813 5.098452 0.253235 21 6 0 4.193039 2.389587 0.008242 22 6 0 4.625103 1.113133 0.320833 23 9 0 5.888391 0.769900 0.023870 24 9 0 5.058910 3.237150 -0.565044 25 16 0 -4.476749 2.499063 -0.450113 26 16 0 -4.209531 1.523377 1.414183 27 6 0 -3.697368 -0.098232 0.900957 28 6 0 -2.415888 -0.562512 1.200981 29 9 0 -1.553588 0.218809 1.861603 30 6 0 -2.007826 -1.834529 0.828360 31 9 0 -0.765971 -2.225001 1.137197 32 6 0 -2.862468 -2.692601 0.134560 33 16 0 -2.357047 -4.342117 -0.289170 34 16 0 -1.420765 -4.029163 -2.162159 35 6 0 0.219389 -3.545726 -1.674429 36 6 0 1.091280 -4.426806 -1.030730 37 9 0 0.688496 -5.667351 -0.728382 38 6 0 2.376488 -4.043724 -0.693313 39 6 0 2.858919 -2.768418 -1.001695 40 6 0 1.989061 -1.891506 -1.650413 41 6 0 0.694441 -2.269248 -1.975178 42 9 0 -0.095211 -1.382726 -2.592189 43 9 0 2.392412 -0.654681 -1.972519 44 9 0 3.164010 -4.928986 -0.068672 45 6 0 -4.145208 -2.227528 -0.165706 46 6 0 -4.554056 -0.962872 0.215049 47 9 0 -5.799547 -0.571048 -0.087202 48 9 0 -5.008971 -3.009074 -0.825842 49 17 0 2.532564 2.666814 4.103685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123064 0.000000 3 C 3.018327 1.775720 0.000000 4 C 3.990654 2.762790 1.395008 0.000000 5 F 4.296634 3.000585 2.370402 1.338240 0.000000 6 C 5.094436 4.058383 2.421727 1.385085 2.341303 7 F 6.148162 5.098688 3.625501 2.340329 2.666173 8 C 5.435978 4.603281 2.827604 2.421603 3.627850 9 S 7.136602 6.376432 4.601277 4.061711 5.106680 10 S 7.432115 7.222249 5.529022 4.966936 5.884719 11 C 7.788245 7.486942 5.889587 4.965817 5.515009 12 C 8.934095 8.407545 6.797566 5.730880 6.140403 13 F 9.691757 9.023875 7.328550 6.339910 6.882881 14 C 9.500720 8.944460 7.465319 6.259004 6.384381 15 C 9.064675 8.677226 7.370144 6.144082 6.067666 16 C 7.932357 7.784779 6.535256 5.428564 5.426509 17 C 7.236043 7.151951 5.750981 4.800008 5.127397 18 F 6.281193 6.530348 5.257215 4.552029 4.968283 19 F 7.729419 7.798227 6.794600 5.752068 5.545520 20 F 10.680914 9.969628 8.489261 7.238744 7.298209 21 C 4.745559 4.065606 2.422203 2.762158 4.100088 22 C 3.545271 2.774501 1.395936 2.388029 3.620454 23 F 3.420764 3.018342 2.372054 3.622505 4.739814 24 F 5.563298 5.112460 3.629847 4.102238 5.440330 25 S 10.207606 9.798105 8.670700 7.381332 7.028567 26 S 9.756547 9.029234 8.104824 6.741064 6.085833 27 C 8.653996 8.134101 7.469941 6.204521 5.367529 28 C 7.390994 6.787931 6.234699 5.012204 4.064430 29 F 7.040938 6.126137 5.405873 4.089043 3.190411 30 C 6.715214 6.348315 6.117375 5.097128 4.043500 31 F 5.584185 5.137315 5.137476 4.282334 3.136464 32 C 7.442605 7.372556 7.267141 6.342288 5.334193 33 S 7.191639 7.437338 7.707256 7.050711 6.041463 34 S 6.383263 7.175226 7.353140 6.900255 6.219771 35 C 4.606732 5.475017 5.757276 5.505090 4.947159 36 C 4.062864 4.962494 5.670401 5.652102 5.038949 37 F 5.109170 5.912469 6.809011 6.778258 6.020307 38 C 2.771473 3.796344 4.727421 4.999546 4.574361 39 C 1.774653 3.024279 3.629319 4.026478 3.935822 40 C 2.768311 3.784454 3.742059 3.797638 3.798158 41 C 4.064526 4.950265 4.874338 4.613903 4.334265 42 F 5.107091 5.884291 5.441980 4.970550 4.800890 43 F 3.013001 3.884019 3.299295 3.395673 3.833691 44 F 3.015240 3.902878 5.237570 5.701400 5.251725 45 C 8.688241 8.617977 8.340448 7.308755 6.368927 46 C 9.221182 8.946335 8.428200 7.251279 6.382122 47 F 10.487698 10.245353 9.647864 8.439623 7.631273 48 F 9.567465 9.685696 9.497754 8.533004 7.608745 49 Cl 7.147424 5.294335 4.232780 3.582513 3.865858 6 7 8 9 10 6 C 0.000000 7 F 1.335041 0.000000 8 C 1.396406 2.368435 0.000000 9 S 2.769963 3.011778 1.775629 0.000000 10 S 3.774731 3.822727 3.044117 2.118435 0.000000 11 C 3.792451 3.271402 3.699507 3.027943 1.778845 12 C 4.483964 3.639106 4.493961 3.522566 2.780576 13 F 4.991799 4.241916 4.745555 3.362121 3.025788 14 C 5.155334 4.072611 5.478042 4.739305 4.070282 15 C 5.266213 4.200334 5.818764 5.458906 4.609646 16 C 4.678582 3.869857 5.216334 5.137326 4.058783 17 C 3.916528 3.401093 4.162141 4.035904 2.761316 18 F 3.930014 3.826461 4.101983 4.360818 2.996309 19 F 5.296155 4.605186 5.987572 6.202234 5.100020 20 F 6.114661 4.942904 6.436791 5.538336 5.117528 21 C 2.390602 3.619011 1.395585 2.764874 3.866523 22 C 2.760443 4.095077 2.419116 4.055832 5.041557 23 F 4.102526 5.437307 3.630397 5.104362 6.009892 24 F 3.625442 4.739838 2.374188 3.008902 3.996732 25 S 6.675261 5.516266 7.410321 7.145479 6.384006 26 S 6.273511 5.041577 7.299354 7.351798 7.148213 27 C 6.058627 5.047992 7.221544 7.653726 7.362180 28 C 5.079819 4.233722 6.345775 7.053010 6.981570 29 F 4.065986 3.141272 5.371560 6.081370 6.346293 30 C 5.482342 4.929778 6.762957 7.725134 7.594893 31 F 4.966593 4.701362 6.269817 7.484326 7.574601 32 C 6.734551 6.203041 7.954142 8.876986 8.507574 33 S 7.697850 7.419047 8.880373 10.009615 9.626331 34 S 7.486532 7.424227 8.440245 9.560254 8.861579 35 C 6.261059 6.461231 7.159647 8.471853 7.992992 36 C 6.650838 7.012374 7.562975 9.051595 8.824777 37 F 7.826095 8.114494 8.807107 10.305998 10.112418 38 C 6.132367 6.730071 6.932328 8.545453 8.526894 39 C 5.077710 5.830344 5.716091 7.327184 7.307557 40 C 4.539780 5.141724 5.156855 6.587807 6.266244 41 C 5.209442 5.493885 5.971334 7.225498 6.661001 42 F 5.218873 5.298476 5.893260 6.866027 5.977254 43 F 3.834167 4.570254 4.161059 5.496031 5.088779 44 F 6.959584 7.636760 7.740938 9.435408 9.607883 45 C 7.488170 6.771123 8.658334 9.351357 8.811787 46 C 7.201798 6.285905 8.340708 8.809829 8.296577 47 F 8.261725 7.259447 9.327761 9.606453 8.953662 48 F 8.737103 8.055623 9.867999 10.545366 9.854368 49 Cl 3.348483 3.423173 3.827567 4.481565 6.326724 11 12 13 14 15 11 C 0.000000 12 C 1.396074 0.000000 13 F 2.369673 1.338696 0.000000 14 C 2.421369 1.383455 2.342236 0.000000 15 C 2.830900 2.423092 3.630588 1.397368 0.000000 16 C 2.421220 2.759764 4.098198 2.387798 1.395610 17 C 1.394656 2.388564 3.619716 2.761566 2.424776 18 F 2.370708 3.621119 4.737671 4.099249 3.629914 19 F 3.628680 4.099822 5.438401 3.622471 2.372039 20 F 3.628014 2.340520 2.666636 1.339275 2.372889 21 C 4.847335 5.775267 5.986686 6.808647 7.085688 22 C 5.815344 6.790173 7.148671 7.679262 7.763318 23 F 6.970727 8.003923 8.312776 8.948538 9.027388 24 F 5.360343 6.284422 6.297993 7.468697 7.883357 25 S 4.605415 4.062554 5.108771 2.770709 1.774801 26 S 5.462421 4.957173 5.905579 3.798086 3.022671 27 C 5.780763 5.698269 6.833647 4.758206 3.657331 28 C 5.608353 5.751144 6.867477 5.094688 4.121019 29 F 5.105089 5.190336 6.157557 4.716027 4.069702 30 C 6.384433 6.762999 7.929444 6.234168 5.177101 31 F 6.624652 7.157375 8.250449 6.856951 5.949863 32 C 7.235855 7.633305 8.872548 6.996516 5.777827 33 S 8.543535 9.117400 10.368783 8.604136 7.381050 34 S 7.991702 8.818387 10.103715 8.516830 7.295785 35 C 7.396811 8.363928 9.560047 8.307259 7.270565 36 C 8.374139 9.350600 10.478972 9.358727 8.399591 37 F 9.573740 10.483440 11.635485 10.383245 9.354732 38 C 8.324559 9.365728 10.385479 9.552871 8.756482 39 C 7.290277 8.409339 9.359868 8.759948 8.098292 40 C 6.131533 7.288148 8.311662 7.618732 6.910972 41 C 6.190437 7.258698 8.418666 7.362084 6.440465 42 F 5.339424 6.395875 7.619449 6.443596 5.458509 43 F 5.205245 6.458540 7.388940 6.992474 6.469567 44 F 9.490005 10.508642 11.471794 10.717348 9.964491 45 C 7.357136 7.580572 8.835212 6.740667 5.438551 46 C 6.702886 6.701531 7.903624 5.711587 4.454201 47 F 7.267356 7.100250 8.262015 5.953967 4.714532 48 F 8.396891 8.636372 9.914375 7.754551 6.401414 49 Cl 6.314092 6.369365 6.367415 6.847790 7.279690 16 17 18 19 20 16 C 0.000000 17 C 1.386319 0.000000 18 F 2.342673 1.338027 0.000000 19 F 1.340394 2.343478 2.666429 0.000000 20 F 3.621261 4.100495 5.438341 4.741927 0.000000 21 C 6.341786 5.208294 4.847803 6.977556 7.804167 22 C 6.919052 5.907775 5.374064 7.336708 8.712178 23 F 8.119114 7.055935 6.387192 8.474739 9.998637 24 F 7.158106 5.904829 5.524530 7.874996 8.429606 25 S 2.768476 4.063994 5.106950 3.011409 3.014527 26 S 3.776156 4.939055 5.869247 3.868726 3.913068 27 C 3.767520 4.899022 5.461120 3.311182 5.268428 28 C 3.905210 4.724806 5.075668 3.486574 5.782998 29 F 3.947500 4.496706 4.951588 3.949917 5.371879 30 C 4.661094 5.342639 5.356776 3.946000 7.045421 31 F 5.289348 5.666557 5.484036 4.702429 7.743665 32 C 5.231292 6.053218 5.978894 4.229809 7.796272 33 S 6.652268 7.300386 6.946728 5.553060 9.487013 34 S 6.261394 6.663173 5.987733 5.082624 9.593803 35 C 6.124100 6.196064 5.361512 5.197193 9.465798 36 C 7.291068 7.274842 6.427036 6.459700 10.494249 37 F 8.318520 8.437759 7.651287 7.393235 11.462310 38 C 7.627619 7.384993 6.481146 6.998513 10.710119 39 C 6.922273 6.465599 5.498461 6.478139 9.961508 40 C 5.667132 5.207728 4.183730 5.204856 8.865913 41 C 5.194198 5.041602 4.093691 4.442816 8.591427 42 F 4.151826 4.074239 3.134869 3.321908 7.698209 43 F 5.205225 4.455682 3.352489 5.015006 8.274007 44 F 8.880889 8.620517 7.740086 8.284784 11.839117 45 C 5.110223 6.174539 6.294319 4.062531 7.408970 46 C 4.440922 5.656909 6.064773 3.627647 6.228357 47 F 4.947097 6.280952 6.814300 4.198431 6.279283 48 F 6.063421 7.156494 7.200852 4.903056 8.393911 49 Cl 7.226834 6.765970 7.129295 7.952973 7.260221 21 22 23 24 25 21 C 0.000000 22 C 1.383376 0.000000 23 F 2.344749 1.342346 0.000000 24 F 1.340430 2.341883 2.668742 0.000000 25 S 8.682586 9.238986 10.519068 9.564872 0.000000 26 S 8.563304 8.911480 10.220995 9.631115 2.121078 27 C 8.321340 8.430152 9.664870 9.484004 3.029648 28 C 7.335900 7.290953 8.492465 8.569065 4.043080 29 F 6.416459 6.430397 7.685312 7.663167 4.369034 30 C 7.547613 7.276128 8.353472 8.809214 5.148795 31 F 6.867368 6.393220 7.381698 8.164678 6.213390 32 C 8.696251 8.401311 9.411626 9.919659 5.468192 33 S 9.397229 8.881569 9.706594 10.607442 7.163852 34 S 8.799193 8.316308 9.012963 9.865915 7.408635 35 C 7.338202 6.715382 7.324373 8.405898 7.751911 36 C 7.560661 6.708618 7.150539 8.642637 8.905489 37 F 8.816955 7.910290 8.309212 9.920552 9.666825 38 C 6.721572 5.716461 6.001565 7.760346 9.478084 39 C 5.422625 4.464854 4.769610 6.410731 9.047797 40 C 5.092781 4.456724 5.009100 6.074959 7.907244 41 C 6.154583 5.671179 6.341115 7.166415 7.197487 42 F 6.275482 6.082465 6.876123 7.212319 6.233350 43 F 4.053793 3.656438 4.270465 4.923165 7.710330 44 F 7.390963 6.228459 6.317287 8.397786 10.663142 45 C 9.532805 9.397611 10.473472 10.711581 4.746733 46 C 9.369814 9.411586 10.586962 10.519404 3.526104 47 F 10.422391 10.567700 11.765134 11.516805 3.362601 48 F 10.701319 10.541481 11.565256 11.850973 5.546531 49 Cl 4.427943 4.593758 5.612908 5.338983 8.360364 26 27 28 29 30 26 S 0.000000 27 C 1.776324 0.000000 28 C 2.759265 1.395622 0.000000 29 F 2.992677 2.370474 1.338075 0.000000 30 C 4.057859 2.423747 1.386863 2.343100 0.000000 31 F 5.097565 3.629331 2.343111 2.667830 1.337929 32 C 4.607221 2.831108 2.423627 3.629346 1.395730 33 S 6.382564 4.606888 4.063179 5.106213 2.767459 34 S 7.169250 5.478852 4.931395 5.852655 3.755565 35 C 7.406123 5.818832 4.910421 5.460649 3.761999 36 C 8.335519 6.737887 5.675697 6.078047 4.447536 37 F 8.960347 7.273626 6.278458 6.810422 4.938029 38 C 8.877489 7.416221 6.218847 6.335794 5.139868 39 C 8.615043 7.330408 6.127103 6.049150 5.282656 40 C 7.712050 6.485429 5.412970 5.416461 4.703474 41 C 7.065459 5.680972 4.761836 5.095581 3.918042 42 F 6.436154 5.179529 4.521773 4.952579 3.944918 43 F 7.733003 6.756620 5.761887 5.570852 5.347808 44 F 9.909639 8.447181 7.198151 7.244410 6.093292 45 C 4.070562 2.423269 2.762365 4.100127 2.389774 46 C 2.781736 1.397136 2.388329 3.620818 2.760295 47 F 3.028023 2.370479 3.620585 4.738131 4.100218 48 F 5.118586 3.629757 4.100946 5.438866 3.622543 49 Cl 7.348246 7.530936 6.583419 5.264627 7.183660 31 32 33 34 35 31 F 0.000000 32 C 2.370492 0.000000 33 S 3.008026 1.776485 0.000000 34 S 3.817002 3.023214 2.117227 0.000000 35 C 3.258909 3.673977 3.031700 1.778116 0.000000 36 C 3.605167 4.471856 3.528179 2.783635 1.396727 37 F 4.176797 4.712022 3.350296 3.031230 2.369886 38 C 4.066149 5.473351 4.760118 4.071469 2.421502 39 C 4.243817 5.833618 5.494591 4.609974 2.832649 40 C 3.933470 5.231177 5.171762 4.056892 2.422552 41 C 3.438260 4.157141 4.055981 2.757963 1.394819 42 F 3.881709 4.099834 4.379245 2.990928 2.370617 43 F 4.702299 6.017197 6.244053 5.095430 3.628915 44 F 4.920406 6.431264 5.556537 5.119817 3.628038 45 C 3.621713 1.397095 2.772048 3.828094 4.802457 46 C 4.097917 2.420725 4.062066 4.987060 5.746915 47 F 5.437978 3.629958 5.110044 5.952960 6.898955 48 F 4.740395 2.372762 3.016243 3.962518 5.323893 49 Cl 6.603805 8.578092 9.608880 9.986277 8.793920 36 37 38 39 40 36 C 0.000000 37 F 1.338881 0.000000 38 C 1.382882 2.342374 0.000000 39 C 2.423973 3.631701 1.397943 0.000000 40 C 2.760029 4.098611 2.387087 1.395157 0.000000 41 C 2.388413 3.619618 2.760657 2.425243 1.387156 42 F 3.621096 4.737719 4.098285 3.629972 2.343072 43 F 4.099858 5.438572 3.622462 2.372343 1.340217 44 F 2.339647 2.666190 1.339423 2.373113 3.620593 45 C 5.745076 5.959336 6.790395 7.074549 6.320326 46 C 6.739483 7.106795 7.638666 7.726103 6.866927 47 F 7.952397 8.275150 8.903617 8.979631 8.052928 48 F 6.266180 6.287851 7.458758 7.873534 7.134516 49 Cl 8.874624 9.808556 8.250264 7.464124 7.360932 41 42 43 44 45 41 C 0.000000 42 F 1.337974 0.000000 43 F 2.343062 2.665016 0.000000 44 F 4.099724 5.437519 4.742328 0.000000 45 C 5.167023 4.796247 6.962679 7.793071 0.000000 46 C 5.835275 5.285656 7.289297 8.682114 1.382565 47 F 6.972819 6.282772 8.406521 9.966810 2.342419 48 F 5.864914 5.469005 7.851019 8.429530 1.338910 49 Cl 8.043381 8.254617 6.926198 8.689272 9.315306 46 47 48 49 46 C 0.000000 47 F 1.340197 0.000000 48 F 2.340372 2.667314 0.000000 49 Cl 8.860942 9.872759 10.648506 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.356640 4.479859 -0.488462 2 16 0 -2.801407 3.565811 1.375432 3 6 0 -3.172891 1.906967 0.862189 4 6 0 -2.314208 0.853571 1.176937 5 9 0 -1.192008 1.081978 1.869313 6 6 0 -2.601315 -0.445260 0.790842 7 9 0 -1.756248 -1.418930 1.137486 8 6 0 -3.758162 -0.742824 0.067578 9 16 0 -4.182040 -2.417788 -0.341914 10 16 0 -3.160262 -2.713883 -2.173871 11 6 0 -1.540584 -3.184125 -1.608356 12 6 0 -1.317810 -4.382736 -0.928117 13 9 0 -2.339056 -5.210107 -0.673911 14 6 0 -0.051921 -4.737075 -0.496937 15 6 0 1.052305 -3.915656 -0.738998 16 6 0 0.829610 -2.723275 -1.429188 17 6 0 -0.440167 -2.363021 -1.853175 18 9 0 -0.593750 -1.202788 -2.501701 19 9 0 1.849698 -1.892982 -1.687432 20 9 0 0.099776 -5.894536 0.159515 21 6 0 -4.613451 0.311828 -0.254674 22 6 0 -4.332827 1.605724 0.146341 23 9 0 -5.188309 2.584085 -0.189593 24 9 0 -5.736957 0.085443 -0.949827 25 16 0 2.684257 -4.392438 -0.229756 26 16 0 2.796309 -3.511586 1.696514 27 6 0 3.270949 -1.845733 1.302842 28 6 0 2.406973 -0.782842 1.570363 29 9 0 1.203369 -1.011769 2.108298 30 6 0 2.771097 0.525881 1.290997 31 9 0 1.900669 1.504901 1.562895 32 6 0 4.012003 0.825198 0.726530 33 16 0 4.498517 2.506901 0.424738 34 16 0 3.722746 2.828914 -1.518749 35 6 0 2.037196 3.274987 -1.169986 36 6 0 1.706131 4.455042 -0.500126 37 9 0 2.672822 5.272981 -0.065287 38 6 0 0.387381 4.803032 -0.271732 39 6 0 -0.664283 3.998591 -0.720199 40 6 0 -0.332248 2.823371 -1.394790 41 6 0 0.990404 2.465265 -1.610550 42 9 0 1.246680 1.323341 -2.259015 43 9 0 -1.295559 2.009780 -1.848973 44 9 0 0.131506 5.942404 0.384327 45 6 0 4.876645 -0.239025 0.458769 46 6 0 4.516298 -1.542328 0.746928 47 9 0 5.388447 -2.524732 0.481663 48 9 0 6.081556 -0.010713 -0.078581 49 17 0 -3.751774 -0.997128 3.886682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0510196 0.0492745 0.0306356 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9777.8747617376 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9777.6996186231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.05D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.94D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.959010 0.001156 0.003107 0.283352 Ang= 32.92 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 82561548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 5234. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 4132 2694. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 5234. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 4336 4211. Error on total polarization charges = 0.03197 SCF Done: E(RB3LYP) = -6158.91677821 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001041938 0.000111805 -0.000143959 2 16 0.000026211 -0.000477769 0.000650433 3 6 -0.000932754 0.001338770 -0.000524383 4 6 -0.000050652 -0.001126349 -0.000426322 5 9 0.000241233 0.000280691 0.000070769 6 6 0.001743565 0.002384858 0.000933376 7 9 -0.001273342 -0.000295847 -0.002155770 8 6 -0.001865252 -0.001930962 -0.000525678 9 16 0.000022477 0.000736640 0.001418228 10 16 -0.000024421 -0.000271245 -0.000862662 11 6 0.000068229 -0.000106523 0.000586933 12 6 0.000620637 -0.000093678 -0.000257189 13 9 0.000012734 -0.000046027 0.000033467 14 6 -0.001583168 0.000226609 0.000628995 15 6 0.002127516 0.000622103 -0.000037596 16 6 -0.001031815 -0.001088374 -0.000441208 17 6 0.000248786 -0.000120789 -0.000062847 18 9 -0.000061172 -0.000000811 0.000132192 19 9 0.000221495 0.000655993 0.000484771 20 9 0.000535546 -0.000476258 -0.000306285 21 6 0.000958925 0.000465194 0.000497859 22 6 0.001624920 -0.000665684 -0.001124346 23 9 -0.001301751 0.000430262 0.000406579 24 9 -0.000418419 -0.000541933 0.000082683 25 16 -0.000859983 -0.000302841 -0.000385705 26 16 -0.000547461 0.000367233 0.000859661 27 6 0.000372167 -0.001703145 -0.001171450 28 6 0.000463193 0.000953693 0.000616139 29 9 -0.000160558 -0.000257410 -0.000514245 30 6 -0.000663574 -0.000229140 -0.000447556 31 9 0.000210995 -0.000152102 0.000082716 32 6 0.000235819 0.001195731 0.000432476 33 16 -0.000355586 -0.000445498 0.000689532 34 16 0.000347860 -0.000359068 -0.000825193 35 6 0.000524995 0.000105237 0.000250366 36 6 -0.001152147 0.000035804 -0.000628929 37 9 -0.000076524 0.000151304 0.000133751 38 6 0.001965228 -0.000152826 0.000615723 39 6 -0.002348973 -0.000914887 0.000165051 40 6 0.000685581 0.001119716 -0.000631266 41 6 -0.000018171 0.000002837 -0.000149628 42 9 0.000124644 0.000090983 0.000096710 43 9 -0.000220461 -0.000703604 0.000398888 44 9 -0.000515078 0.000499711 -0.000339078 45 6 0.000387320 -0.001710045 -0.000481578 46 6 -0.001315949 0.002003178 0.000838088 47 9 0.000912881 -0.000181133 -0.000055588 48 9 0.000283657 0.000431269 0.000165613 49 17 0.000768663 0.000144323 0.001227462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384858 RMS 0.000807430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584396 RMS 0.000474952 Search for a local minimum. Step number 10 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.81D-04 DEPred=-2.88D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 3.5907D+00 4.5177D-01 Trust test= 9.75D-01 RLast= 1.51D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00366 0.00733 0.00854 0.00890 0.01029 Eigenvalues --- 0.01358 0.01454 0.01547 0.01712 0.01879 Eigenvalues --- 0.01990 0.02019 0.02038 0.02089 0.02106 Eigenvalues --- 0.02156 0.02164 0.02228 0.02269 0.02311 Eigenvalues --- 0.02315 0.02322 0.02334 0.02343 0.02365 Eigenvalues --- 0.02382 0.02390 0.02397 0.02405 0.02408 Eigenvalues --- 0.02419 0.02423 0.02435 0.02445 0.02450 Eigenvalues --- 0.02453 0.02461 0.02500 0.02509 0.02645 Eigenvalues --- 0.02897 0.03796 0.05727 0.07464 0.09280 Eigenvalues --- 0.09447 0.12353 0.12473 0.16152 0.16991 Eigenvalues --- 0.17380 0.23630 0.24102 0.24964 0.24971 Eigenvalues --- 0.24980 0.24984 0.24991 0.24992 0.24994 Eigenvalues --- 0.24995 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25083 0.25229 Eigenvalues --- 0.25398 0.26055 0.26997 0.27661 0.27750 Eigenvalues --- 0.28038 0.28951 0.29249 0.29580 0.29683 Eigenvalues --- 0.29812 0.29991 0.30098 0.30211 0.30957 Eigenvalues --- 0.36941 0.43239 0.43408 0.44013 0.44188 Eigenvalues --- 0.44510 0.44806 0.45042 0.45448 0.46849 Eigenvalues --- 0.47383 0.47964 0.48302 0.48394 0.49003 Eigenvalues --- 0.49237 0.49755 0.50086 0.50137 0.50373 Eigenvalues --- 0.50391 0.50775 0.50982 0.52280 0.52934 Eigenvalues --- 0.54021 0.54150 0.54784 0.55060 0.55612 Eigenvalues --- 0.55764 0.56471 0.56511 0.56818 0.56978 Eigenvalues --- 0.57100 0.57249 0.57828 0.58144 0.59691 Eigenvalues --- 0.60246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.77778224D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71120 -0.15133 -0.38590 -0.17397 Iteration 1 RMS(Cart)= 0.06367490 RMS(Int)= 0.00115521 Iteration 2 RMS(Cart)= 0.00346833 RMS(Int)= 0.00014605 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00014597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01201 0.00019 -0.01438 0.00489 -0.00948 4.00253 R2 3.35361 0.00078 -0.00110 0.00392 0.00278 3.35639 R3 3.35562 0.00073 0.00098 0.00302 0.00396 3.35959 R4 2.63618 -0.00036 0.00140 -0.00127 0.00008 2.63626 R5 2.63794 -0.00003 -0.00159 0.00064 -0.00088 2.63705 R6 2.52891 -0.00030 0.00133 -0.00178 -0.00045 2.52846 R7 2.61743 0.00031 -0.00058 0.00029 -0.00045 2.61699 R8 2.52286 0.00062 0.00057 0.00120 0.00177 2.52463 R9 2.63883 -0.00207 0.00221 -0.00642 -0.00433 2.63450 R10 6.32772 0.00133 0.08355 0.03503 0.11857 6.44629 R11 3.35545 -0.00017 0.00033 0.00012 0.00041 3.35587 R12 2.63727 0.00046 -0.00159 0.00231 0.00078 2.63806 R13 4.00326 0.00029 -0.01322 0.00501 -0.00822 3.99504 R14 3.36153 0.00004 0.00090 0.00011 0.00106 3.36259 R15 2.63820 -0.00021 -0.00006 -0.00053 -0.00056 2.63764 R16 2.63552 0.00033 0.00011 0.00076 0.00086 2.63638 R17 2.52977 -0.00003 -0.00029 0.00001 -0.00028 2.52949 R18 2.61435 0.00030 -0.00007 0.00118 0.00119 2.61554 R19 2.64064 -0.00056 0.00018 -0.00145 -0.00122 2.63943 R20 2.53086 -0.00077 0.00104 -0.00208 -0.00105 2.52982 R21 2.63732 -0.00021 0.00051 -0.00041 0.00007 2.63740 R22 3.35389 0.00082 0.00027 0.00392 0.00424 3.35812 R23 2.61976 0.00035 -0.00035 0.00080 0.00042 2.62018 R24 2.53298 -0.00080 0.00106 -0.00198 -0.00093 2.53205 R25 2.52850 -0.00010 -0.00034 -0.00016 -0.00050 2.52801 R26 2.61420 -0.00031 0.00061 -0.00033 0.00041 2.61461 R27 2.53305 -0.00065 0.00100 -0.00188 -0.00089 2.53216 R28 2.53667 -0.00143 0.00155 -0.00420 -0.00265 2.53402 R29 4.00826 -0.00005 -0.01549 0.00483 -0.01063 3.99763 R30 3.35677 0.00037 -0.00018 0.00184 0.00168 3.35845 R31 2.63734 -0.00009 -0.00044 -0.00060 -0.00108 2.63626 R32 2.64020 -0.00092 0.00029 -0.00226 -0.00191 2.63830 R33 2.52860 -0.00051 0.00091 -0.00158 -0.00068 2.52792 R34 2.62079 0.00011 0.00001 0.00029 0.00023 2.62102 R35 2.52832 0.00026 0.00119 0.00018 0.00138 2.52970 R36 2.63755 -0.00042 0.00088 -0.00147 -0.00062 2.63693 R37 3.35707 0.00032 0.00148 0.00122 0.00272 3.35979 R38 2.64013 -0.00045 0.00017 -0.00078 -0.00057 2.63955 R39 4.00098 0.00085 -0.01222 0.00729 -0.00497 3.99601 R40 3.36015 -0.00014 0.00084 -0.00003 0.00078 3.36093 R41 2.63943 -0.00064 0.00000 -0.00132 -0.00122 2.63821 R42 2.63583 0.00023 -0.00010 0.00053 0.00034 2.63616 R43 2.53012 -0.00009 -0.00020 -0.00011 -0.00031 2.52981 R44 2.61327 0.00047 0.00007 0.00148 0.00169 2.61496 R45 2.64173 -0.00074 0.00050 -0.00179 -0.00124 2.64049 R46 2.53114 -0.00079 0.00109 -0.00216 -0.00108 2.53007 R47 2.63646 -0.00011 0.00008 -0.00012 -0.00012 2.63634 R48 2.62134 -0.00009 -0.00085 0.00010 -0.00093 2.62042 R49 2.53264 -0.00081 0.00107 -0.00191 -0.00084 2.53180 R50 2.52840 -0.00006 -0.00054 -0.00010 -0.00064 2.52776 R51 2.61267 0.00084 -0.00062 0.00220 0.00168 2.61435 R52 2.53017 -0.00052 0.00071 -0.00126 -0.00055 2.52963 R53 2.53261 -0.00089 0.00160 -0.00226 -0.00066 2.53195 A1 1.76977 -0.00074 0.00331 -0.00189 0.00117 1.77094 A2 1.76427 0.00004 0.00891 -0.00224 0.00675 1.77102 A3 2.10765 -0.00011 -0.00005 -0.00268 -0.00342 2.10423 A4 2.12193 -0.00025 0.00281 0.00014 0.00322 2.12514 A5 2.05355 0.00036 -0.00272 0.00244 -0.00032 2.05324 A6 2.09905 0.00014 -0.00144 -0.00021 -0.00179 2.09725 A7 2.11485 -0.00021 0.00162 -0.00140 0.00031 2.11516 A8 2.06927 0.00007 -0.00013 0.00160 0.00133 2.07061 A9 2.07181 0.00032 -0.00017 0.00036 0.00002 2.07183 A10 2.11288 -0.00001 -0.00003 0.00024 0.00015 2.11303 A11 1.53884 -0.00037 -0.01197 -0.00259 -0.01466 1.52418 A12 2.09841 -0.00029 0.00046 -0.00044 -0.00014 2.09826 A13 1.42753 0.00153 0.01999 0.00933 0.02936 1.45688 A14 1.73059 -0.00022 -0.01821 0.00543 -0.01280 1.71779 A15 2.11557 -0.00060 0.00148 -0.00272 -0.00167 2.11390 A16 2.05588 0.00047 -0.00139 0.00211 0.00070 2.05657 A17 2.10983 0.00013 0.00060 0.00024 0.00109 2.11093 A18 1.78865 -0.00258 0.00195 -0.01436 -0.01284 1.77582 A19 1.77338 -0.00125 0.00279 -0.00426 -0.00163 1.77175 A20 2.12605 -0.00068 0.00243 -0.00256 0.00002 2.12607 A21 2.10247 0.00060 -0.00256 0.00191 -0.00084 2.10163 A22 2.05455 0.00008 0.00031 0.00053 0.00078 2.05533 A23 2.09603 -0.00007 0.00010 -0.00021 -0.00011 2.09593 A24 2.11504 0.00013 -0.00048 0.00056 0.00006 2.11511 A25 2.07209 -0.00006 0.00039 -0.00033 0.00006 2.07215 A26 2.11591 -0.00039 0.00098 -0.00220 -0.00122 2.11469 A27 2.06890 0.00011 -0.00130 0.00080 -0.00051 2.06840 A28 2.09836 0.00028 0.00032 0.00138 0.00169 2.10005 A29 2.05083 0.00067 -0.00133 0.00315 0.00178 2.05260 A30 2.11647 -0.00032 -0.00061 -0.00162 -0.00213 2.11435 A31 2.11548 -0.00036 0.00212 -0.00185 0.00014 2.11561 A32 2.11697 -0.00030 0.00102 -0.00165 -0.00061 2.11636 A33 2.09795 0.00001 -0.00027 0.00042 0.00014 2.09810 A34 2.06822 0.00029 -0.00076 0.00124 0.00047 2.06870 A35 2.11299 -0.00019 -0.00050 -0.00035 -0.00082 2.11217 A36 2.10022 0.00015 -0.00008 0.00034 0.00024 2.10045 A37 2.06997 0.00004 0.00058 0.00003 0.00059 2.07056 A38 2.11247 -0.00011 0.00052 -0.00096 -0.00046 2.11201 A39 2.10110 0.00017 0.00096 0.00093 0.00187 2.10297 A40 2.06954 -0.00006 -0.00148 0.00015 -0.00136 2.06819 A41 2.11654 -0.00049 0.00205 -0.00225 -0.00034 2.11620 A42 2.09510 0.00029 0.00015 0.00139 0.00141 2.09651 A43 2.07131 0.00021 -0.00179 0.00108 -0.00084 2.07047 A44 1.76969 -0.00075 0.00191 -0.00061 0.00124 1.77094 A45 1.77451 -0.00232 0.01236 -0.00897 0.00356 1.77807 A46 2.10172 0.00024 -0.00331 0.00014 -0.00339 2.09833 A47 2.12941 -0.00092 0.00472 -0.00363 0.00124 2.13065 A48 2.05182 0.00067 -0.00154 0.00348 0.00192 2.05374 A49 2.09857 0.00037 -0.00136 0.00144 0.00006 2.09863 A50 2.11476 -0.00050 0.00146 -0.00245 -0.00096 2.11379 A51 2.06985 0.00013 -0.00010 0.00102 0.00090 2.07076 A52 2.07005 0.00004 -0.00138 0.00064 -0.00076 2.06928 A53 2.11445 0.00008 -0.00029 0.00039 0.00014 2.11458 A54 2.09865 -0.00012 0.00169 -0.00102 0.00064 2.09929 A55 2.11204 0.00012 0.00118 0.00107 0.00198 2.11402 A56 2.05374 0.00029 -0.00102 0.00126 0.00020 2.05394 A57 2.11653 -0.00041 0.00015 -0.00255 -0.00215 2.11439 A58 1.77172 0.00040 -0.00079 0.00232 0.00098 1.77270 A59 1.77771 -0.00147 -0.00120 -0.00317 -0.00448 1.77323 A60 2.13023 -0.00096 0.00310 -0.00417 -0.00079 2.12945 A61 2.09882 0.00063 -0.00276 0.00300 -0.00021 2.09861 A62 2.05337 0.00034 0.00016 0.00131 0.00144 2.05481 A63 2.09528 -0.00006 0.00024 -0.00027 -0.00002 2.09526 A64 2.11513 0.00001 -0.00055 0.00031 -0.00027 2.11486 A65 2.07277 0.00005 0.00031 -0.00005 0.00027 2.07305 A66 2.11720 -0.00053 0.00073 -0.00272 -0.00207 2.11513 A67 2.06818 0.00020 -0.00146 0.00117 -0.00025 2.06793 A68 2.09777 0.00033 0.00074 0.00156 0.00234 2.10011 A69 2.11702 -0.00039 -0.00005 -0.00150 -0.00108 2.11594 A70 2.11593 -0.00040 0.00105 -0.00239 -0.00185 2.11408 A71 2.04970 0.00079 -0.00099 0.00373 0.00273 2.05244 A72 2.11717 -0.00035 0.00068 -0.00190 -0.00116 2.11601 A73 2.09920 0.00006 -0.00060 0.00062 -0.00002 2.09919 A74 2.06681 0.00030 -0.00008 0.00127 0.00114 2.06795 A75 2.11366 -0.00026 0.00003 -0.00072 -0.00065 2.11301 A76 2.09994 0.00033 -0.00019 0.00109 0.00087 2.10081 A77 2.06957 -0.00006 0.00019 -0.00036 -0.00020 2.06937 A78 2.11393 -0.00022 0.00069 -0.00070 -0.00004 2.11389 A79 2.09899 0.00027 -0.00019 0.00116 0.00098 2.09997 A80 2.07025 -0.00005 -0.00051 -0.00045 -0.00094 2.06931 A81 2.11761 -0.00033 0.00075 -0.00200 -0.00126 2.11634 A82 2.09397 0.00020 -0.00003 0.00123 0.00119 2.09516 A83 2.07161 0.00013 -0.00068 0.00075 0.00006 2.07167 D1 -1.43568 -0.00023 -0.00863 0.00492 -0.00253 -1.43821 D2 -1.59590 -0.00013 -0.04697 -0.00492 -0.05160 -1.64751 D3 1.58177 -0.00017 -0.04643 0.00041 -0.04581 1.53596 D4 1.92931 0.00020 0.07157 0.01468 0.08629 2.01561 D5 -1.22432 0.00000 0.05549 0.00527 0.06085 -1.16347 D6 -0.00383 -0.00019 -0.00917 -0.00858 -0.01765 -0.02147 D7 3.13183 -0.00036 -0.01959 -0.01239 -0.03183 3.10000 D8 -3.13384 0.00000 0.00631 0.00048 0.00675 -3.12709 D9 0.00182 -0.00017 -0.00411 -0.00333 -0.00743 -0.00561 D10 3.13732 0.00038 0.01241 0.01844 0.03079 -3.11508 D11 0.01935 0.00013 0.00067 0.00730 0.00794 0.02729 D12 -0.01596 0.00019 -0.00319 0.00927 0.00604 -0.00992 D13 -3.13393 -0.00006 -0.01493 -0.00186 -0.01680 3.13245 D14 -3.12243 -0.00091 0.02144 -0.01533 0.00610 -3.11633 D15 0.00516 0.00012 0.00903 -0.00132 0.00776 0.01291 D16 -1.73300 0.00060 0.03769 -0.00612 0.03156 -1.70145 D17 0.01333 -0.00107 0.01121 -0.01908 -0.00788 0.00545 D18 3.14091 -0.00005 -0.00121 -0.00508 -0.00622 3.13469 D19 1.40275 0.00043 0.02745 -0.00988 0.01758 1.42033 D20 -3.07417 0.00001 -0.01480 0.00658 -0.00833 -3.08250 D21 0.00173 -0.00008 -0.00638 0.00024 -0.00621 -0.00448 D22 0.05320 0.00106 -0.02740 0.02080 -0.00665 0.04655 D23 3.12910 0.00097 -0.01898 0.01446 -0.00452 3.12458 D24 -1.44406 -0.00056 -0.04037 0.00689 -0.03344 -1.47750 D25 1.63184 -0.00065 -0.03194 0.00055 -0.03131 1.60053 D26 -1.53019 0.00023 -0.05148 0.02153 -0.02980 -1.55998 D27 1.67913 0.00032 -0.06002 0.02800 -0.03197 1.64716 D28 -0.01581 0.00009 -0.00090 0.00566 0.00481 -0.01101 D29 3.13925 -0.00007 0.00293 -0.00482 -0.00189 3.13736 D30 3.06031 -0.00003 0.00749 -0.00078 0.00682 3.06713 D31 -0.06781 -0.00018 0.01132 -0.01126 0.00013 -0.06769 D32 1.48202 0.00021 -0.01031 -0.01607 -0.02685 1.45517 D33 1.16255 -0.00009 -0.00182 -0.00085 -0.00261 1.15994 D34 -1.99572 -0.00022 0.00478 -0.01036 -0.00547 -2.00119 D35 -0.01027 -0.00018 0.01501 -0.00980 0.00527 -0.00500 D36 3.13880 -0.00023 0.01422 -0.01471 -0.00041 3.13838 D37 -3.13562 -0.00006 0.00863 -0.00056 0.00807 -3.12755 D38 0.01345 -0.00011 0.00784 -0.00546 0.00239 0.01583 D39 -3.13088 0.00031 -0.01555 0.01705 0.00145 -3.12943 D40 0.01524 0.00022 -0.01447 0.01060 -0.00389 0.01135 D41 -0.00530 0.00018 -0.00917 0.00790 -0.00130 -0.00660 D42 3.14082 0.00009 -0.00808 0.00144 -0.00664 3.13419 D43 -0.01229 -0.00005 0.00026 -0.00206 -0.00177 -0.01406 D44 3.13291 0.00003 0.00032 0.00461 0.00492 3.13784 D45 3.13667 -0.00010 -0.00052 -0.00690 -0.00738 3.12930 D46 -0.00130 -0.00003 -0.00046 -0.00023 -0.00068 -0.00199 D47 0.00251 0.00015 -0.00706 0.00710 0.00001 0.00251 D48 -3.10875 0.00023 -0.01148 0.01866 0.00714 -3.10161 D49 3.14042 0.00007 -0.00713 0.00031 -0.00681 3.13361 D50 0.02917 0.00016 -0.01155 0.01187 0.00032 0.02949 D51 0.00564 -0.00008 0.00574 -0.00467 0.00107 0.00672 D52 3.13840 -0.00017 0.00527 -0.00338 0.00189 3.14029 D53 3.11691 -0.00017 0.01009 -0.01622 -0.00611 3.11081 D54 -0.03351 -0.00025 0.00962 -0.01493 -0.00529 -0.03880 D55 -1.60183 -0.00040 -0.01755 -0.02132 -0.03877 -1.64060 D56 1.57123 -0.00032 -0.02203 -0.00942 -0.03140 1.53982 D57 -0.00422 -0.00008 0.00243 -0.00286 -0.00042 -0.00464 D58 3.13292 0.00001 0.00136 0.00348 0.00483 3.13775 D59 -3.13713 0.00001 0.00289 -0.00413 -0.00122 -3.13835 D60 0.00001 0.00009 0.00182 0.00221 0.00403 0.00404 D61 0.02343 -0.00016 0.00574 -0.01070 -0.00492 0.01851 D62 -3.14147 0.00008 0.01737 0.00030 0.01762 -3.12385 D63 -3.13139 -0.00001 0.00199 -0.00039 0.00167 -3.12972 D64 -0.01311 0.00024 0.01361 0.01060 0.02421 0.01110 D65 -1.45617 0.00011 -0.01253 0.01448 0.00215 -1.45403 D66 2.00493 -0.00030 0.00170 -0.00511 -0.00351 2.00142 D67 -1.16043 -0.00022 -0.00778 -0.00532 -0.01319 -1.17363 D68 -0.01748 -0.00015 -0.00814 -0.00804 -0.01614 -0.03362 D69 3.12166 -0.00005 -0.00752 -0.00454 -0.01197 3.10969 D70 -3.13634 -0.00020 0.00089 -0.00774 -0.00687 3.13998 D71 0.00280 -0.00011 0.00151 -0.00423 -0.00270 0.00010 D72 -3.12975 -0.00000 0.00913 0.00152 0.01067 -3.11909 D73 0.01270 0.00015 0.00357 0.01079 0.01438 0.02708 D74 -0.01128 0.00007 -0.00010 0.00127 0.00115 -0.01013 D75 3.13117 0.00023 -0.00566 0.01054 0.00487 3.13604 D76 3.13665 0.00007 -0.00123 0.00335 0.00208 3.13874 D77 0.00541 0.00005 -0.00279 0.00316 0.00035 0.00576 D78 -0.00735 0.00016 -0.00062 0.00680 0.00618 -0.00117 D79 -3.13860 0.00015 -0.00218 0.00661 0.00446 -3.13414 D80 -3.10240 0.00010 -0.00387 0.00668 0.00273 -3.09966 D81 -0.00516 0.00005 0.00253 0.00100 0.00352 -0.00164 D82 0.04971 0.00008 -0.00544 0.00647 0.00099 0.05070 D83 -3.13624 0.00003 0.00097 0.00079 0.00177 -3.13447 D84 -1.54134 0.00002 0.02229 0.00378 0.02603 -1.51532 D85 1.64621 0.00005 0.01571 0.00956 0.02515 1.67136 D86 -0.00329 -0.00008 -0.00111 -0.00398 -0.00507 -0.00836 D87 -3.13796 -0.00012 0.00141 -0.00628 -0.00488 3.14034 D88 3.09382 -0.00012 0.00532 -0.00958 -0.00418 3.08964 D89 -0.04084 -0.00015 0.00784 -0.01188 -0.00399 -0.04483 D90 1.47006 -0.00075 -0.00459 -0.00726 -0.01243 1.45763 D91 1.15647 -0.00046 0.02291 -0.02423 -0.00108 1.15539 D92 -2.02792 -0.00021 0.03414 -0.02018 0.01425 -2.01366 D93 -0.03305 0.00008 0.01403 -0.00075 0.01335 -0.01970 D94 3.10911 0.00033 0.01455 0.00395 0.01857 3.12768 D95 -3.13291 -0.00016 0.00318 -0.00475 -0.00158 -3.13449 D96 0.00926 0.00008 0.00369 -0.00004 0.00364 0.01290 D97 -3.09637 -0.00025 -0.01624 -0.00349 -0.01982 -3.11620 D98 0.04004 -0.00010 -0.01289 -0.00066 -0.01357 0.02647 D99 0.00427 -0.00005 -0.00538 0.00025 -0.00518 -0.00091 D100 3.14068 0.00010 -0.00202 0.00308 0.00107 -3.14143 D101 -0.01760 0.00000 0.00151 0.00071 0.00228 -0.01532 D102 3.13351 -0.00014 0.00035 -0.00046 -0.00011 3.13341 D103 3.12456 0.00024 0.00201 0.00535 0.00743 3.13199 D104 -0.00751 0.00011 0.00086 0.00419 0.00505 -0.00247 D105 -3.09510 -0.00012 -0.00453 0.00378 -0.00082 -3.09592 D106 0.01173 -0.00011 -0.00498 -0.00147 -0.00651 0.00522 D107 0.03681 0.00002 -0.00337 0.00496 0.00159 0.03840 D108 -3.13954 0.00003 -0.00382 -0.00029 -0.00409 3.13955 D109 3.10868 0.00015 0.00281 -0.00358 -0.00072 3.10796 D110 -0.03506 -0.00009 0.00118 -0.00890 -0.00767 -0.04274 D111 0.00183 0.00013 0.00330 0.00164 0.00494 0.00677 D112 3.14127 -0.00011 0.00166 -0.00367 -0.00201 3.13926 D113 -0.00987 -0.00006 0.00191 -0.00108 0.00089 -0.00897 D114 3.13682 -0.00021 -0.00138 -0.00387 -0.00525 3.13156 D115 3.13384 0.00018 0.00352 0.00415 0.00773 3.14156 D116 -0.00266 0.00003 0.00023 0.00136 0.00158 -0.00109 D117 0.01175 0.00002 -0.00006 0.00287 0.00279 0.01454 D118 -3.13070 -0.00013 0.00543 -0.00629 -0.00087 -3.13157 D119 -3.13666 0.00005 -0.00254 0.00514 0.00262 -3.13404 D120 0.00408 -0.00010 0.00295 -0.00402 -0.00105 0.00303 Item Value Threshold Converged? Maximum Force 0.002584 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.451271 0.001800 NO RMS Displacement 0.066460 0.001200 NO Predicted change in Energy=-2.884936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.494978 -2.320588 -0.527881 2 16 0 4.207976 -1.428392 1.371523 3 6 0 3.690806 0.210869 0.917665 4 6 0 2.409612 0.663482 1.233655 5 9 0 1.547242 -0.143958 1.861836 6 6 0 2.009713 1.954067 0.929882 7 9 0 0.781385 2.344732 1.281206 8 6 0 2.870017 2.840508 0.283616 9 16 0 2.391135 4.522104 -0.027093 10 16 0 1.463035 4.362595 -1.919854 11 6 0 -0.178947 3.846866 -1.467960 12 6 0 -1.043965 4.682624 -0.759826 13 9 0 -0.645406 5.907567 -0.395991 14 6 0 -2.320034 4.269469 -0.418289 15 6 0 -2.793452 3.007527 -0.784640 16 6 0 -1.932541 2.177725 -1.504431 17 6 0 -0.650290 2.586861 -1.837503 18 9 0 0.132278 1.747332 -2.524810 19 9 0 -2.332488 0.955706 -1.881330 20 9 0 -3.103323 5.113021 0.265125 21 6 0 4.149260 2.386468 -0.042269 22 6 0 4.553085 1.102546 0.278352 23 9 0 5.799474 0.722994 -0.038793 24 9 0 5.017752 3.192276 -0.668281 25 16 0 -4.452251 2.500491 -0.398400 26 16 0 -4.165163 1.483118 1.433998 27 6 0 -3.665594 -0.130637 0.881987 28 6 0 -2.380588 -0.599803 1.155489 29 9 0 -1.503188 0.176417 1.801350 30 6 0 -1.983662 -1.870513 0.766288 31 9 0 -0.737547 -2.267384 1.052110 32 6 0 -2.853313 -2.720602 0.082036 33 16 0 -2.365298 -4.371879 -0.360850 34 16 0 -1.412467 -4.048038 -2.220627 35 6 0 0.222417 -3.572369 -1.706762 36 6 0 1.082029 -4.460821 -1.058100 37 9 0 0.676479 -5.706998 -0.784727 38 6 0 2.356752 -4.077167 -0.680310 39 6 0 2.835743 -2.792676 -0.950600 40 6 0 1.980192 -1.909238 -1.609279 41 6 0 0.697729 -2.288683 -1.975545 42 9 0 -0.081502 -1.394906 -2.594596 43 9 0 2.383465 -0.663458 -1.892808 44 9 0 3.132581 -4.969835 -0.052804 45 6 0 -4.138095 -2.248020 -0.195501 46 6 0 -4.536896 -0.984792 0.203443 47 9 0 -5.784345 -0.585065 -0.078128 48 9 0 -5.014847 -3.018902 -0.850446 49 17 0 2.771366 2.777764 4.151357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.118046 0.000000 3 C 3.023999 1.777816 0.000000 4 C 4.044309 2.762075 1.395051 0.000000 5 F 4.374656 2.994942 2.369014 1.338004 0.000000 6 C 5.155026 4.058133 2.421769 1.384849 2.341822 7 F 6.231274 5.097661 3.626329 2.340937 2.667817 8 C 5.471374 4.604040 2.826785 2.419502 3.625955 9 S 7.176307 6.376946 4.600920 4.059408 5.104150 10 S 7.469619 7.204401 5.500119 4.952177 5.883646 11 C 7.795307 7.425369 5.821226 4.912565 5.476673 12 C 8.931890 8.334870 6.725223 5.661684 6.073168 13 F 9.702756 8.971941 7.278791 6.284052 6.821030 14 C 9.480783 8.847822 7.374768 6.172650 6.295486 15 C 9.031940 8.564251 7.263934 6.053093 5.981414 16 C 7.905787 7.679918 6.430949 5.352041 5.369438 17 C 7.229934 7.072683 5.664045 4.742826 5.096237 18 F 6.290377 6.471317 5.184060 4.526261 4.982145 19 F 7.692868 7.683921 6.683504 5.681200 5.502078 20 F 10.659342 9.872654 8.403398 7.150447 7.198130 21 C 4.744651 4.068834 2.421752 2.760985 4.098679 22 C 3.517277 2.778448 1.395469 2.387437 3.618879 23 F 3.347284 3.024950 2.371406 3.621303 4.737666 24 F 5.539375 5.115380 3.628333 4.100555 5.438418 25 S 10.164274 9.673069 8.560594 7.288577 6.935106 26 S 9.659979 8.865114 7.975053 6.628696 5.954998 27 C 8.566128 7.994805 7.364409 6.136971 5.304144 28 C 7.284795 6.643975 6.129892 4.954595 4.016786 29 F 6.902053 5.947903 5.268744 3.983655 3.067804 30 C 6.621950 6.236839 6.046045 5.093174 4.080257 31 F 5.466125 5.026343 5.076428 4.304363 3.222554 32 C 7.384402 7.293448 7.219231 6.362125 5.401080 33 S 7.162337 7.407641 7.701466 7.120187 6.174432 34 S 6.383367 7.166272 7.350548 6.981316 6.377164 35 C 4.605594 5.473313 5.764567 5.601099 5.122895 36 C 4.063244 4.987007 5.703863 5.768284 5.232376 37 F 5.110252 5.952088 6.856052 6.903668 6.221731 38 C 2.771428 3.827931 4.766600 5.112710 4.752677 39 C 1.776125 3.022672 3.639070 4.110667 4.072559 40 C 2.768172 3.752254 3.715709 3.858181 3.918201 41 C 4.063970 4.925931 4.855609 4.684527 4.477389 42 F 5.106110 5.842160 5.398592 5.009802 4.906879 43 F 3.011244 3.817043 3.220612 3.396501 3.881559 44 F 3.016676 3.965728 5.300294 5.823395 5.428465 45 C 8.639774 8.531369 8.281121 7.306969 6.401779 46 C 9.159363 8.833684 8.344747 7.213329 6.361919 47 F 10.434500 10.132086 9.560523 8.391697 7.596723 48 F 9.540883 9.619112 9.452303 8.545526 7.660469 49 Cl 7.131570 5.242430 4.229785 3.621331 3.908560 6 7 8 9 10 6 C 0.000000 7 F 1.335977 0.000000 8 C 1.394116 2.367142 0.000000 9 S 2.766966 3.007307 1.775847 0.000000 10 S 3.771055 3.844893 3.025166 2.114085 0.000000 11 C 3.758000 3.276669 3.657452 3.022807 1.779407 12 C 4.430021 3.600480 4.449879 3.516046 2.780851 13 F 4.943456 4.188379 4.714544 3.358002 3.025660 14 C 5.091695 4.026375 5.428741 4.734129 4.071238 15 C 5.207663 4.181683 5.765756 5.454151 4.608969 16 C 4.638671 3.892693 5.167297 5.135447 4.059085 17 C 3.890303 3.440155 4.117772 4.033983 2.761549 18 F 3.937309 3.906916 4.071549 4.363529 2.996079 19 F 5.268239 4.650509 5.941846 6.202419 5.100429 20 F 6.046819 4.877172 6.391044 5.533863 5.117508 21 C 2.389500 3.618827 1.395999 2.766256 3.827037 22 C 2.760131 4.095663 2.419350 4.057179 5.000843 23 F 4.100752 5.436327 3.628985 5.103935 5.965718 24 F 3.624305 4.739792 2.375418 3.013084 3.946149 25 S 6.619659 5.498753 7.361818 7.145398 6.385362 26 S 6.213294 5.023352 7.256697 7.372603 7.156558 27 C 6.046271 5.105139 7.204163 7.691449 7.371721 28 C 5.084082 4.322519 6.337567 7.099421 6.989747 29 F 4.032365 3.192399 5.340957 6.115060 6.337974 30 C 5.531837 5.067437 6.781216 7.786774 7.612274 31 F 5.038157 4.861199 6.300449 7.553177 7.591558 32 C 6.798558 6.348752 7.982674 8.942759 8.532884 33 S 7.798994 7.596764 8.935457 10.091481 9.663212 34 S 7.593569 7.612052 8.488991 9.629450 8.893690 35 C 6.378700 6.652254 7.217782 8.546644 8.034189 36 C 6.779636 7.202659 7.635870 9.136174 8.873582 37 F 7.962997 8.313209 8.888916 10.399451 10.163852 38 C 6.252115 6.897109 7.003343 8.624113 8.576991 39 C 5.172051 5.966096 5.766907 7.386240 7.349944 40 C 4.623131 5.280938 5.189887 6.635838 6.300778 41 C 5.306952 5.664094 6.010927 7.283606 6.695394 42 F 5.292518 5.454476 5.910524 6.907750 5.999141 43 F 3.867649 4.657277 4.153472 5.510989 5.109710 44 F 7.082862 7.798115 7.821993 9.520888 9.662687 45 C 7.531239 6.890234 8.673887 9.407114 8.834381 46 C 7.212676 6.366429 8.336769 8.853060 8.312768 47 F 8.258972 7.317125 9.314687 9.639723 8.966371 48 F 8.788881 8.179781 9.888875 10.601568 9.878921 49 Cl 3.411230 3.519276 3.869507 4.543869 6.409603 11 12 13 14 15 11 C 0.000000 12 C 1.395780 0.000000 13 F 2.369217 1.338548 0.000000 14 C 2.421705 1.384087 2.342699 0.000000 15 C 2.829674 2.422245 3.629791 1.396724 0.000000 16 C 2.421251 2.760167 4.098424 2.388567 1.395649 17 C 1.395113 2.389266 3.620092 2.762858 2.424587 18 F 2.371042 3.621417 4.737534 4.100299 3.629901 19 F 3.628694 4.099754 5.438144 3.622385 2.371747 20 F 3.627493 2.340239 2.666408 1.338721 2.373001 21 C 4.785262 5.723356 5.959202 6.748248 7.009855 22 C 5.742214 6.724711 7.111067 7.599636 7.663582 23 F 6.895115 7.939221 8.279123 8.868366 8.922654 24 F 5.298458 6.242911 6.286359 7.420643 7.814255 25 S 4.606279 4.063095 5.108839 2.770565 1.777043 26 S 5.467960 4.979114 5.942499 3.820893 3.021220 27 C 5.787874 5.721535 6.871293 4.781441 3.658735 28 C 5.612716 5.775728 6.911137 5.117642 4.116720 29 F 5.090599 5.203500 6.197595 4.727273 4.045653 30 C 6.398225 6.793795 7.977490 6.262248 5.182316 31 F 6.636779 7.188853 8.302729 6.884532 5.951897 32 C 7.258537 7.667478 8.919006 7.028215 5.793632 33 S 8.576339 9.159101 10.422393 8.641658 7.403954 34 S 8.026057 8.859695 10.150456 8.558798 7.331451 35 C 7.433920 8.405077 9.609392 8.343779 7.296629 36 C 8.412830 9.392093 10.532136 9.391558 8.418453 37 F 9.616386 10.531134 11.696008 10.423208 9.379944 38 C 8.357061 9.397081 10.430182 9.571171 8.759473 39 C 7.310235 8.424288 9.387237 8.760096 8.084412 40 C 6.149357 7.302037 8.334763 7.621471 6.902339 41 C 6.218615 7.287701 8.454438 7.385208 6.454179 42 F 5.362367 6.420988 7.647088 6.467804 5.478323 43 F 5.204755 6.450699 7.388700 6.973585 6.442409 44 F 9.523818 10.541033 11.519932 10.734493 9.964524 45 C 7.378458 7.610909 8.874270 6.769981 5.456732 46 C 6.717904 6.726668 7.937735 5.736575 4.467048 47 F 7.279707 7.119302 8.286374 5.973580 4.727718 48 F 8.420571 8.665426 9.948888 7.782617 6.423143 49 Cl 6.436151 6.504227 6.492178 7.002086 7.442046 16 17 18 19 20 16 C 0.000000 17 C 1.386541 0.000000 18 F 2.343052 1.337765 0.000000 19 F 1.339903 2.343582 2.667548 0.000000 20 F 3.621881 4.101207 5.438816 4.741806 0.000000 21 C 6.258578 5.128226 4.765254 6.887836 7.754259 22 C 6.811583 5.809917 5.274182 7.217818 8.643186 23 F 8.003024 6.950454 6.272691 8.341337 9.930987 24 F 7.073545 5.818961 5.422400 7.778159 8.397164 25 S 2.770635 4.066126 5.109479 3.013111 3.014164 26 S 3.755189 4.926997 5.848930 3.824691 3.958531 27 C 3.745263 4.885946 5.436623 3.254725 5.309671 28 C 3.871767 4.701782 5.036680 3.412358 5.826788 29 F 3.888157 4.447350 4.884484 3.854499 5.412068 30 C 4.641875 5.331584 5.328915 3.888325 7.090454 31 F 5.265255 5.649882 5.446916 4.640820 7.790161 32 C 5.230517 6.058639 5.972590 4.200156 7.839750 33 S 6.662760 7.317501 6.954520 5.540406 9.534141 34 S 6.288365 6.689513 6.005420 5.098923 9.641730 35 C 6.143969 6.222123 5.382986 5.202064 9.507096 36 C 7.304597 7.299193 6.449374 6.455648 10.532167 37 F 8.336295 8.465031 7.674052 7.392431 11.509209 38 C 7.628950 7.402071 6.501942 6.982924 10.731533 39 C 6.910003 6.471355 5.513486 6.451917 9.962456 40 C 5.658952 5.214061 4.198034 5.184701 8.869478 41 C 5.204716 5.060350 4.112279 4.440400 8.617065 42 F 4.168752 4.092820 3.150274 3.331826 7.724151 43 F 5.181801 4.446493 3.358448 4.986185 8.254043 44 F 8.879769 8.637066 7.760989 8.265744 11.859661 45 C 5.115172 6.183610 6.294808 4.045503 7.447674 46 C 4.438583 5.659317 6.058800 3.601559 6.264364 47 F 4.950126 6.286099 6.814159 4.188177 6.306654 48 F 6.077272 7.172741 7.212030 4.904618 8.427727 49 Cl 7.380699 6.900044 7.252433 8.109410 7.420795 21 22 23 24 25 21 C 0.000000 22 C 1.383592 0.000000 23 F 2.343153 1.340943 0.000000 24 F 1.339962 2.340727 2.665464 0.000000 25 S 8.609635 9.138288 10.410892 9.499071 0.000000 26 S 8.492646 8.802738 10.101530 9.574274 2.115455 27 C 8.262082 8.332574 9.547986 9.425793 3.030025 28 C 7.279516 7.193273 8.371948 8.511254 4.039577 29 F 6.342982 6.313135 7.550745 7.597180 4.351689 30 C 7.509220 7.197654 8.243279 8.758403 5.153261 31 F 6.836438 6.320278 7.270837 8.117333 6.215757 32 C 8.667966 8.337249 9.313629 9.873134 5.481536 33 S 9.392348 8.845446 9.629379 10.574516 7.182357 34 S 8.779573 8.268084 8.918253 9.807122 7.446075 35 C 7.327917 6.674593 7.234351 8.356680 7.774571 36 C 7.571340 6.692188 7.082740 8.614626 8.917585 37 F 8.838305 7.907471 8.255076 9.902388 9.685865 38 C 6.737859 5.707218 5.941836 7.741180 9.471408 39 C 5.419771 4.430840 4.687753 6.376560 9.024266 40 C 5.060975 4.387912 4.897140 6.011464 7.892291 41 C 6.124350 5.607518 6.232897 7.100173 7.207348 42 F 6.221937 5.997540 6.753037 7.124277 6.253066 43 F 3.980524 3.541180 4.126589 4.827590 7.679247 44 F 7.426233 6.245103 6.286558 8.399568 10.651520 45 C 9.496431 9.326706 10.373368 10.660670 4.763215 46 C 9.320680 9.326861 10.479302 10.464182 3.537878 47 F 10.368597 10.480342 11.657505 11.458703 3.376049 48 F 10.670146 10.478827 11.472144 11.801057 5.566377 49 Cl 4.431500 4.580506 5.563171 5.333570 8.541534 26 27 28 29 30 26 S 0.000000 27 C 1.777214 0.000000 28 C 2.756961 1.395049 0.000000 29 F 2.988064 2.369707 1.337717 0.000000 30 C 4.056059 2.422694 1.386985 2.343529 0.000000 31 F 5.095160 3.628786 2.343309 2.668282 1.338658 32 C 4.606518 2.829778 2.423542 3.629270 1.395401 33 S 6.382945 4.606903 4.065473 5.109338 2.770004 34 S 7.178252 5.481681 4.921965 5.833571 3.740260 35 C 7.394131 5.802048 4.878960 5.416452 3.725463 36 C 8.311076 6.712254 5.638896 6.030239 4.408691 37 F 8.947737 7.261359 6.260474 6.786259 4.919413 38 C 8.827369 7.367803 6.156671 6.257056 5.079485 39 C 8.542915 7.260317 6.037749 5.934228 5.198534 40 C 7.650817 6.422206 5.326815 5.302479 4.621359 41 C 7.035566 5.644576 4.704436 5.018535 3.857768 42 F 6.417856 5.150798 4.470024 4.880019 3.891010 43 F 7.652448 6.676413 5.656179 5.427547 5.253530 44 F 9.854352 8.396836 7.138080 7.170227 6.037604 45 C 4.071534 2.422303 2.762358 4.099762 2.389379 46 C 2.782630 1.396127 2.388362 3.620097 2.760489 47 F 3.030784 2.370112 3.620440 4.737151 4.100073 48 F 5.119456 3.628206 4.100625 5.438183 3.622251 49 Cl 7.561454 7.783446 6.850242 5.528232 7.461599 31 32 33 34 35 31 F 0.000000 32 C 2.371269 0.000000 33 S 3.012462 1.777927 0.000000 34 S 3.786430 3.023306 2.114599 0.000000 35 C 3.199357 3.658609 3.024394 1.778528 0.000000 36 C 3.546126 4.451426 3.518257 2.782870 1.396081 37 F 4.147817 4.704176 3.348824 3.029464 2.369169 38 C 3.981367 5.437483 4.742011 4.071908 2.421531 39 C 4.129792 5.782464 5.467404 4.608274 2.830049 40 C 3.820650 5.184750 5.148442 4.056889 2.421834 41 C 3.350696 4.126753 4.040925 2.758318 1.394996 42 F 3.806583 4.074895 4.366659 2.991727 2.371067 43 F 4.581030 5.962860 6.216915 5.096268 3.628568 44 F 4.847883 6.395949 5.538873 5.119240 3.627333 45 C 3.622242 1.396791 2.771449 3.843208 4.801236 46 C 4.098821 2.421204 4.062834 5.002164 5.744170 47 F 5.438548 3.630030 5.109773 5.974597 6.903450 48 F 4.741286 2.372917 3.015023 3.989193 5.335591 49 Cl 6.882682 8.855982 9.892558 10.232214 9.007712 36 37 38 39 40 36 C 0.000000 37 F 1.338716 0.000000 38 C 1.383776 2.343196 0.000000 39 C 2.422762 3.630869 1.397285 0.000000 40 C 2.760629 4.099089 2.388450 1.395094 0.000000 41 C 2.389053 3.619858 2.762004 2.423969 1.386666 42 F 3.621389 4.737541 4.099280 3.628608 2.342215 43 F 4.100054 5.438652 3.622743 2.371893 1.339771 44 F 2.339760 2.666750 1.338854 2.373641 3.621859 45 C 5.735003 5.957503 6.764899 7.035712 6.288639 46 C 6.726558 7.103167 7.606983 7.678285 6.827371 47 F 7.945371 8.275006 8.878900 8.940955 8.024082 48 F 6.268504 6.294551 7.449117 7.854487 7.123043 49 Cl 9.076861 10.037163 8.396843 7.554065 7.468525 41 42 43 44 45 41 C 0.000000 42 F 1.337633 0.000000 43 F 2.343056 2.665255 0.000000 44 F 4.100489 5.437936 4.742538 0.000000 45 C 5.153193 4.789510 6.922603 7.764752 0.000000 46 C 5.818025 5.277097 7.238019 8.646798 1.383453 47 F 6.965615 6.285768 8.367337 9.936721 2.342933 48 F 5.867928 5.478806 7.833878 8.415637 1.338620 49 Cl 8.216312 8.429585 6.965945 8.822173 9.586153 46 47 48 49 46 C 0.000000 47 F 1.339848 0.000000 48 F 2.340239 2.666864 0.000000 49 Cl 9.118857 10.119157 10.919911 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.947446 4.947775 -0.404392 2 16 0 -1.640982 4.117284 1.416436 3 6 0 -2.473908 2.654894 0.843478 4 6 0 -2.007568 1.388466 1.196826 5 9 0 -0.910775 1.262672 1.952785 6 6 0 -2.674177 0.241840 0.798468 7 9 0 -2.200275 -0.944513 1.189389 8 6 0 -3.826529 0.314301 0.017190 9 16 0 -4.732422 -1.149199 -0.420030 10 16 0 -3.789796 -1.715515 -2.225605 11 6 0 -2.379529 -2.617448 -1.622322 12 6 0 -2.516610 -3.828721 -0.942449 13 9 0 -3.733607 -4.340900 -0.722670 14 6 0 -1.410300 -4.521385 -0.482026 15 6 0 -0.116315 -4.041114 -0.695989 16 6 0 0.020338 -2.836689 -1.387743 17 6 0 -1.087988 -2.136847 -1.839773 18 9 0 -0.896394 -0.985410 -2.493302 19 9 0 1.237546 -2.327295 -1.620689 20 9 0 -1.603981 -5.675958 0.167300 21 6 0 -4.289400 1.580341 -0.345726 22 6 0 -3.632254 2.725292 0.068486 23 9 0 -4.130175 3.917430 -0.290695 24 9 0 -5.389236 1.711785 -1.099769 25 16 0 1.305948 -4.960495 -0.157672 26 16 0 1.668949 -4.100350 1.740625 27 6 0 2.608639 -2.653753 1.313039 28 6 0 2.085193 -1.381905 1.546632 29 9 0 0.857123 -1.242287 2.058333 30 6 0 2.817633 -0.240791 1.254880 31 9 0 2.264324 0.954006 1.496362 32 6 0 4.100121 -0.325379 0.711543 33 16 0 5.062998 1.135696 0.396663 34 16 0 4.407766 1.665530 -1.542790 35 6 0 2.922349 2.574829 -1.182411 36 6 0 2.948182 3.797525 -0.509068 37 9 0 4.113228 4.309405 -0.093367 38 6 0 1.783062 4.498418 -0.252012 39 6 0 0.540912 4.016506 -0.672998 40 6 0 0.517296 2.800311 -1.356078 41 6 0 1.683040 2.090659 -1.601588 42 9 0 1.597162 0.924506 -2.251184 43 9 0 -0.644808 2.287124 -1.781684 44 9 0 1.869382 5.661162 0.406097 45 6 0 4.621330 -1.599252 0.473603 46 6 0 3.894597 -2.736986 0.775864 47 9 0 4.446165 -3.934728 0.538421 48 9 0 5.846021 -1.741769 -0.047668 49 17 0 -4.154366 0.226626 3.871788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512376 0.0488798 0.0305865 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9777.8500963955 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9777.6747281367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.05D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.92D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.989535 0.000599 0.005053 0.144204 Ang= 16.59 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81182412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 5185. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3197 2282. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 5185. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-13 for 3963 3917. Error on total polarization charges = 0.03228 SCF Done: E(RB3LYP) = -6158.91694588 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000717905 -0.000323786 -0.000732025 2 16 -0.000221110 0.000460625 0.000791219 3 6 -0.000686710 0.000893697 0.000005018 4 6 0.000674844 -0.001536186 0.000525834 5 9 -0.000205032 0.000139974 -0.000019847 6 6 0.000747340 0.001392583 0.000858593 7 9 -0.001193047 -0.000287482 -0.001338967 8 6 -0.000097628 -0.000441448 -0.000537175 9 16 0.000462454 0.000370114 0.001893304 10 16 -0.000856075 0.000021840 -0.001909018 11 6 0.000168070 -0.000033928 0.000211258 12 6 0.000222788 -0.000184357 -0.000406049 13 9 0.000110011 -0.000084132 0.000316946 14 6 -0.000742384 0.000376361 0.000043148 15 6 0.001141240 0.000177292 -0.000007716 16 6 -0.000714043 -0.000360273 -0.000367866 17 6 -0.000071611 0.000261063 0.000292213 18 9 0.000161436 -0.000292697 0.000137835 19 9 0.000095142 0.000314882 0.000237130 20 9 0.000276086 -0.000395298 0.000042069 21 6 0.000285059 -0.000685327 -0.000195278 22 6 0.001190933 0.000555027 0.000175386 23 9 -0.000509701 -0.000206734 -0.000206349 24 9 -0.000373928 0.000027949 0.000299235 25 16 -0.000347743 0.000230180 -0.001501028 26 16 -0.000396094 -0.000149588 0.001593658 27 6 0.000072014 -0.000890622 -0.000397363 28 6 0.000637682 0.000337279 0.000117775 29 9 -0.000065835 -0.000416277 -0.000148701 30 6 -0.000311214 0.000125118 0.000283243 31 9 -0.000055995 -0.000127987 0.000127956 32 6 0.000102328 0.000653286 0.000030394 33 16 -0.000675977 -0.000206301 0.001302582 34 16 0.000630873 -0.000217473 -0.001280892 35 6 0.000273279 0.000188106 -0.000121999 36 6 -0.000638603 0.000220466 -0.000471093 37 9 0.000013513 0.000015697 0.000116947 38 6 0.000872599 -0.000081154 0.000288328 39 6 -0.001198507 -0.000717433 -0.000166397 40 6 0.000205881 0.000625528 -0.000174233 41 6 0.000359801 -0.000151621 0.000139242 42 9 -0.000270201 0.000263833 -0.000078495 43 9 -0.000134458 -0.000453220 0.000085841 44 9 -0.000205208 0.000409308 -0.000125299 45 6 0.000205971 -0.001050833 -0.000293231 46 6 -0.001042140 0.001284693 0.000263302 47 9 0.000753417 -0.000136568 0.000060703 48 9 0.000192578 0.000205910 0.000138260 49 17 0.000440000 -0.000120081 0.000101604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909018 RMS 0.000584850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678127 RMS 0.000349056 Search for a local minimum. Step number 11 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.68D-04 DEPred=-2.88D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.5907D+00 6.6710D-01 Trust test= 5.81D-01 RLast= 2.22D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00515 0.00807 0.00884 0.00901 0.01007 Eigenvalues --- 0.01378 0.01452 0.01555 0.01692 0.01875 Eigenvalues --- 0.01993 0.02017 0.02044 0.02088 0.02111 Eigenvalues --- 0.02155 0.02192 0.02215 0.02265 0.02309 Eigenvalues --- 0.02318 0.02326 0.02342 0.02346 0.02365 Eigenvalues --- 0.02376 0.02386 0.02398 0.02405 0.02411 Eigenvalues --- 0.02417 0.02432 0.02434 0.02446 0.02451 Eigenvalues --- 0.02453 0.02480 0.02496 0.02523 0.02594 Eigenvalues --- 0.02869 0.03804 0.05361 0.07385 0.09247 Eigenvalues --- 0.09412 0.12258 0.12556 0.16134 0.17042 Eigenvalues --- 0.17338 0.23214 0.24442 0.24951 0.24972 Eigenvalues --- 0.24975 0.24986 0.24989 0.24993 0.24994 Eigenvalues --- 0.24995 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25077 0.25213 0.25371 Eigenvalues --- 0.25452 0.26056 0.27239 0.27654 0.27744 Eigenvalues --- 0.28513 0.28953 0.29226 0.29498 0.29648 Eigenvalues --- 0.29813 0.30051 0.30104 0.30234 0.31140 Eigenvalues --- 0.36412 0.43240 0.43454 0.44014 0.44195 Eigenvalues --- 0.44462 0.44810 0.45038 0.45453 0.46839 Eigenvalues --- 0.47407 0.48001 0.48296 0.48391 0.48922 Eigenvalues --- 0.49231 0.49684 0.50086 0.50134 0.50321 Eigenvalues --- 0.50408 0.50770 0.50980 0.52233 0.52925 Eigenvalues --- 0.54019 0.54092 0.54785 0.55000 0.55474 Eigenvalues --- 0.55747 0.56471 0.56509 0.56818 0.56976 Eigenvalues --- 0.57140 0.57208 0.57851 0.58125 0.59684 Eigenvalues --- 0.60310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-2.38313265D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65386 0.67275 -0.24142 -0.11203 0.02684 Iteration 1 RMS(Cart)= 0.02828505 RMS(Int)= 0.00017122 Iteration 2 RMS(Cart)= 0.00031825 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00253 0.00100 0.00065 0.00189 0.00255 4.00508 R2 3.35639 0.00066 -0.00040 0.00207 0.00167 3.35805 R3 3.35959 -0.00016 -0.00027 0.00085 0.00057 3.36015 R4 2.63626 -0.00057 -0.00007 -0.00056 -0.00062 2.63564 R5 2.63705 0.00025 -0.00002 0.00030 0.00029 2.63735 R6 2.52846 0.00004 0.00015 -0.00032 -0.00017 2.52829 R7 2.61699 0.00059 0.00007 0.00054 0.00059 2.61758 R8 2.52463 0.00066 -0.00020 0.00103 0.00083 2.52547 R9 2.63450 -0.00037 0.00064 -0.00228 -0.00166 2.63284 R10 6.44629 0.00017 -0.02640 0.02630 -0.00011 6.44618 R11 3.35587 0.00010 0.00006 0.00025 0.00030 3.35617 R12 2.63806 0.00012 -0.00017 0.00071 0.00053 2.63859 R13 3.99504 0.00158 0.00060 0.00302 0.00362 3.99866 R14 3.36259 -0.00009 -0.00019 -0.00030 -0.00049 3.36210 R15 2.63764 -0.00017 0.00001 -0.00036 -0.00036 2.63729 R16 2.63638 0.00008 -0.00025 0.00034 0.00010 2.63648 R17 2.52949 0.00004 0.00001 0.00004 0.00006 2.52954 R18 2.61554 0.00008 -0.00014 0.00038 0.00023 2.61577 R19 2.63943 -0.00031 0.00013 -0.00076 -0.00063 2.63879 R20 2.52982 -0.00039 0.00013 -0.00095 -0.00083 2.52899 R21 2.63740 -0.00034 0.00019 -0.00045 -0.00025 2.63715 R22 3.35812 0.00031 -0.00039 0.00148 0.00110 3.35922 R23 2.62018 0.00013 -0.00008 0.00035 0.00029 2.62047 R24 2.53205 -0.00038 0.00019 -0.00093 -0.00074 2.53131 R25 2.52801 0.00021 -0.00008 0.00008 0.00001 2.52801 R26 2.61461 -0.00037 0.00001 -0.00046 -0.00043 2.61418 R27 2.53216 -0.00037 0.00025 -0.00088 -0.00063 2.53153 R28 2.53402 -0.00037 0.00034 -0.00173 -0.00139 2.53262 R29 3.99763 0.00138 0.00103 0.00237 0.00340 4.00103 R30 3.35845 0.00023 -0.00007 0.00109 0.00102 3.35947 R31 2.63626 0.00036 -0.00008 0.00033 0.00027 2.63653 R32 2.63830 -0.00045 0.00032 -0.00120 -0.00088 2.63742 R33 2.52792 -0.00036 0.00014 -0.00066 -0.00052 2.52740 R34 2.62102 -0.00027 -0.00007 0.00009 0.00004 2.62107 R35 2.52970 0.00001 -0.00012 0.00031 0.00019 2.52989 R36 2.63693 -0.00013 0.00016 -0.00025 -0.00009 2.63684 R37 3.35979 0.00009 -0.00031 0.00079 0.00048 3.36028 R38 2.63955 -0.00030 0.00010 -0.00059 -0.00050 2.63906 R39 3.99601 0.00168 -0.00006 0.00403 0.00396 3.99997 R40 3.36093 -0.00002 0.00004 -0.00029 -0.00025 3.36068 R41 2.63821 -0.00040 0.00024 -0.00082 -0.00058 2.63763 R42 2.63616 0.00012 -0.00018 0.00028 0.00009 2.63625 R43 2.52981 0.00000 0.00002 -0.00004 -0.00002 2.52979 R44 2.61496 0.00020 -0.00023 0.00056 0.00032 2.61528 R45 2.64049 -0.00060 0.00027 -0.00125 -0.00098 2.63950 R46 2.53007 -0.00045 0.00013 -0.00101 -0.00088 2.52919 R47 2.63634 0.00008 0.00003 0.00013 0.00016 2.63651 R48 2.62042 -0.00003 0.00013 0.00000 0.00014 2.62055 R49 2.53180 -0.00048 0.00019 -0.00100 -0.00081 2.53099 R50 2.52776 0.00037 -0.00012 0.00022 0.00010 2.52786 R51 2.61435 0.00052 -0.00020 0.00100 0.00078 2.61513 R52 2.52963 -0.00031 0.00008 -0.00063 -0.00055 2.52907 R53 2.53195 -0.00076 0.00014 -0.00126 -0.00112 2.53082 A1 1.77094 -0.00058 -0.00009 -0.00202 -0.00204 1.76890 A2 1.77102 -0.00015 -0.00057 -0.00053 -0.00103 1.76998 A3 2.10423 -0.00047 0.00060 -0.00146 -0.00097 2.10326 A4 2.12514 -0.00014 -0.00014 -0.00032 -0.00053 2.12461 A5 2.05324 0.00061 -0.00027 0.00178 0.00150 2.05474 A6 2.09725 0.00051 -0.00010 0.00116 0.00102 2.09827 A7 2.11516 -0.00041 0.00023 -0.00130 -0.00108 2.11408 A8 2.07061 -0.00010 -0.00006 0.00017 0.00007 2.07068 A9 2.07183 0.00003 -0.00005 -0.00027 -0.00030 2.07153 A10 2.11303 -0.00004 -0.00003 0.00017 0.00013 2.11316 A11 1.52418 -0.00037 0.00343 -0.00331 0.00012 1.52430 A12 2.09826 0.00002 0.00004 0.00018 0.00024 2.09850 A13 1.45688 0.00108 -0.00345 0.00974 0.00629 1.46317 A14 1.71779 -0.00012 0.00188 0.00051 0.00240 1.72018 A15 2.11390 -0.00035 0.00093 -0.00133 -0.00038 2.11352 A16 2.05657 0.00016 -0.00028 0.00095 0.00066 2.05724 A17 2.11093 0.00019 -0.00083 0.00030 -0.00051 2.11042 A18 1.77582 -0.00084 0.00238 -0.00630 -0.00388 1.77193 A19 1.77175 -0.00087 0.00137 -0.00350 -0.00218 1.76957 A20 2.12607 -0.00040 0.00041 -0.00146 -0.00109 2.12498 A21 2.10163 0.00045 -0.00038 0.00108 0.00074 2.10238 A22 2.05533 -0.00005 -0.00004 0.00036 0.00031 2.05564 A23 2.09593 -0.00002 0.00002 -0.00001 0.00000 2.09593 A24 2.11511 0.00010 -0.00007 0.00023 0.00016 2.11526 A25 2.07215 -0.00009 0.00006 -0.00022 -0.00016 2.07199 A26 2.11469 -0.00022 0.00026 -0.00116 -0.00089 2.11379 A27 2.06840 0.00020 -0.00004 0.00050 0.00045 2.06885 A28 2.10005 0.00002 -0.00020 0.00067 0.00046 2.10052 A29 2.05260 0.00035 -0.00033 0.00176 0.00142 2.05402 A30 2.11435 -0.00009 0.00010 -0.00098 -0.00094 2.11341 A31 2.11561 -0.00027 0.00025 -0.00092 -0.00063 2.11498 A32 2.11636 -0.00016 0.00005 -0.00094 -0.00089 2.11547 A33 2.09810 -0.00000 0.00031 0.00014 0.00045 2.09854 A34 2.06870 0.00016 -0.00035 0.00078 0.00043 2.06913 A35 2.11217 -0.00003 0.00015 -0.00021 -0.00007 2.11209 A36 2.10045 0.00011 -0.00021 0.00028 0.00007 2.10052 A37 2.07056 -0.00009 0.00006 -0.00006 0.00000 2.07057 A38 2.11201 0.00009 0.00015 -0.00023 -0.00007 2.11194 A39 2.10297 -0.00040 -0.00008 -0.00035 -0.00044 2.10253 A40 2.06819 0.00030 -0.00008 0.00060 0.00052 2.06871 A41 2.11620 -0.00042 0.00022 -0.00131 -0.00111 2.11510 A42 2.09651 -0.00004 0.00000 0.00038 0.00031 2.09682 A43 2.07047 0.00045 -0.00007 0.00093 0.00080 2.07127 A44 1.77094 0.00051 0.00008 0.00031 0.00042 1.77136 A45 1.77807 -0.00145 0.00152 -0.00487 -0.00336 1.77471 A46 2.09833 0.00047 -0.00040 0.00137 0.00100 2.09934 A47 2.13065 -0.00081 0.00071 -0.00301 -0.00236 2.12829 A48 2.05374 0.00034 -0.00029 0.00169 0.00140 2.05513 A49 2.09863 0.00048 -0.00022 0.00140 0.00118 2.09981 A50 2.11379 -0.00030 0.00031 -0.00132 -0.00102 2.11278 A51 2.07076 -0.00019 -0.00009 -0.00008 -0.00016 2.07059 A52 2.06928 0.00005 -0.00012 0.00005 -0.00007 2.06921 A53 2.11458 0.00007 -0.00009 0.00008 -0.00001 2.11457 A54 2.09929 -0.00012 0.00022 -0.00013 0.00009 2.09938 A55 2.11402 0.00005 -0.00007 0.00141 0.00139 2.11540 A56 2.05394 0.00024 -0.00010 0.00073 0.00062 2.05456 A57 2.11439 -0.00029 0.00017 -0.00223 -0.00211 2.11228 A58 1.77270 0.00022 -0.00073 0.00157 0.00079 1.77348 A59 1.77323 0.00031 0.00160 -0.00184 -0.00022 1.77300 A60 2.12945 -0.00052 0.00095 -0.00272 -0.00177 2.12768 A61 2.09861 0.00042 -0.00079 0.00201 0.00123 2.09985 A62 2.05481 0.00010 -0.00027 0.00084 0.00057 2.05539 A63 2.09526 0.00005 0.00008 0.00006 0.00014 2.09541 A64 2.11486 0.00006 -0.00004 0.00015 0.00011 2.11497 A65 2.07305 -0.00011 -0.00003 -0.00024 -0.00027 2.07278 A66 2.11513 -0.00018 0.00039 -0.00136 -0.00097 2.11415 A67 2.06793 0.00025 -0.00015 0.00078 0.00063 2.06856 A68 2.10011 -0.00007 -0.00025 0.00061 0.00036 2.10046 A69 2.11594 -0.00035 0.00015 -0.00152 -0.00136 2.11458 A70 2.11408 0.00004 0.00023 -0.00031 -0.00009 2.11399 A71 2.05244 0.00031 -0.00040 0.00190 0.00149 2.05393 A72 2.11601 -0.00016 0.00000 -0.00090 -0.00089 2.11512 A73 2.09919 0.00007 0.00024 0.00025 0.00049 2.09968 A74 2.06795 0.00009 -0.00023 0.00061 0.00038 2.06833 A75 2.11301 -0.00013 0.00034 -0.00064 -0.00031 2.11270 A76 2.10081 0.00004 -0.00047 0.00047 -0.00001 2.10080 A77 2.06937 0.00009 0.00014 0.00017 0.00031 2.06968 A78 2.11389 -0.00014 0.00011 -0.00033 -0.00022 2.11367 A79 2.09997 0.00010 -0.00005 0.00050 0.00045 2.10042 A80 2.06931 0.00005 -0.00006 -0.00016 -0.00022 2.06909 A81 2.11634 -0.00021 0.00008 -0.00087 -0.00078 2.11557 A82 2.09516 0.00006 0.00013 0.00043 0.00056 2.09571 A83 2.07167 0.00015 -0.00021 0.00042 0.00021 2.07188 D1 -1.43821 0.00005 -0.00433 0.00279 -0.00148 -1.43968 D2 -1.64751 0.00017 0.00917 0.00219 0.01140 -1.63610 D3 1.53596 0.00004 0.00998 0.00025 0.01028 1.54624 D4 2.01561 -0.00048 -0.01235 -0.00873 -0.02102 1.99458 D5 -1.16347 -0.00026 -0.01216 -0.00878 -0.02090 -1.18437 D6 -0.02147 0.00006 0.00045 -0.00215 -0.00169 -0.02317 D7 3.10000 0.00027 -0.00051 -0.00051 -0.00101 3.09900 D8 -3.12709 -0.00013 0.00030 -0.00206 -0.00177 -3.12886 D9 -0.00561 0.00007 -0.00066 -0.00042 -0.00108 -0.00670 D10 -3.11508 -0.00020 -0.00090 0.00335 0.00247 -3.11261 D11 0.02729 0.00007 -0.00097 0.00227 0.00131 0.02860 D12 -0.00992 -0.00001 -0.00069 0.00323 0.00254 -0.00738 D13 3.13245 0.00025 -0.00076 0.00216 0.00138 3.13383 D14 -3.11633 -0.00076 0.00004 -0.00958 -0.00953 -3.12586 D15 0.01291 -0.00010 0.00227 -0.00162 0.00067 0.01358 D16 -1.70145 0.00027 -0.00200 -0.00022 -0.00221 -1.70366 D17 0.00545 -0.00056 -0.00089 -0.00796 -0.00885 -0.00340 D18 3.13469 0.00011 0.00135 0.00000 0.00135 3.13604 D19 1.42033 0.00047 -0.00292 0.00140 -0.00153 1.41881 D20 -3.08250 0.00006 0.00020 0.00218 0.00237 -3.08013 D21 -0.00448 0.00006 -0.00246 0.00086 -0.00160 -0.00608 D22 0.04655 0.00073 0.00246 0.01026 0.01273 0.05928 D23 3.12458 0.00073 -0.00020 0.00894 0.00875 3.13333 D24 -1.47750 -0.00045 0.00539 -0.00139 0.00400 -1.47350 D25 1.60053 -0.00045 0.00273 -0.00271 0.00002 1.60055 D26 -1.55998 0.00020 -0.01135 0.01481 0.00350 -1.55648 D27 1.64716 0.00020 -0.00864 0.01615 0.00756 1.65471 D28 -0.01101 -0.00001 0.00112 0.00192 0.00304 -0.00797 D29 3.13736 0.00001 0.00218 -0.00131 0.00087 3.13823 D30 3.06713 -0.00002 -0.00145 0.00055 -0.00093 3.06620 D31 -0.06769 -0.00001 -0.00040 -0.00269 -0.00309 -0.07078 D32 1.45517 0.00038 0.00454 0.00218 0.00676 1.46193 D33 1.15994 0.00018 0.00472 0.00161 0.00631 1.16625 D34 -2.00119 0.00015 0.00410 0.00038 0.00445 -1.99673 D35 -0.00500 -0.00031 0.00083 -0.00686 -0.00603 -0.01103 D36 3.13838 -0.00022 0.00073 -0.00545 -0.00472 3.13367 D37 -3.12755 -0.00029 0.00143 -0.00566 -0.00423 -3.13178 D38 0.01583 -0.00020 0.00133 -0.00425 -0.00292 0.01291 D39 -3.12943 0.00024 -0.00147 0.00667 0.00519 -3.12424 D40 0.01135 0.00026 -0.00018 0.00648 0.00629 0.01764 D41 -0.00660 0.00021 -0.00207 0.00546 0.00339 -0.00320 D42 3.13419 0.00023 -0.00078 0.00527 0.00450 3.13868 D43 -0.01406 0.00006 0.00056 0.00009 0.00065 -0.01341 D44 3.13784 -0.00008 0.00012 -0.00164 -0.00152 3.13632 D45 3.12930 0.00014 0.00046 0.00149 0.00194 3.13124 D46 -0.00199 0.00000 0.00003 -0.00025 -0.00022 -0.00221 D47 0.00251 0.00008 -0.00170 0.00290 0.00121 0.00372 D48 -3.10161 0.00016 -0.00172 0.00716 0.00544 -3.09616 D49 3.13361 0.00022 -0.00125 0.00467 0.00341 3.13703 D50 0.02949 0.00031 -0.00127 0.00893 0.00765 0.03714 D51 0.00672 -0.00007 0.00096 -0.00170 -0.00073 0.00598 D52 3.14029 -0.00012 0.00187 -0.00428 -0.00241 3.13788 D53 3.11081 -0.00015 0.00099 -0.00596 -0.00498 3.10583 D54 -0.03880 -0.00020 0.00189 -0.00855 -0.00666 -0.04546 D55 -1.64060 0.00031 0.01607 -0.00370 0.01234 -1.62826 D56 1.53982 0.00039 0.01605 0.00066 0.01668 1.55651 D57 -0.00464 -0.00008 0.00094 -0.00254 -0.00161 -0.00625 D58 3.13775 -0.00009 -0.00033 -0.00236 -0.00269 3.13505 D59 -3.13835 -0.00002 0.00004 0.00000 0.00004 -3.13831 D60 0.00404 -0.00004 -0.00123 0.00019 -0.00104 0.00300 D61 0.01851 -0.00002 0.00045 -0.00407 -0.00361 0.01491 D62 -3.12385 -0.00028 0.00055 -0.00301 -0.00246 -3.12631 D63 -3.12972 -0.00004 -0.00058 -0.00090 -0.00148 -3.13121 D64 0.01110 -0.00030 -0.00048 0.00016 -0.00034 0.01076 D65 -1.45403 0.00043 -0.00719 0.01155 0.00425 -1.44978 D66 2.00142 0.00010 -0.00602 0.01179 0.00577 2.00719 D67 -1.17363 0.00026 -0.00645 0.01362 0.00717 -1.16646 D68 -0.03362 0.00017 0.00148 -0.00025 0.00125 -0.03237 D69 3.10969 0.00016 0.00113 -0.00049 0.00066 3.11035 D70 3.13998 0.00004 0.00189 -0.00191 -0.00002 3.13996 D71 0.00010 0.00003 0.00154 -0.00215 -0.00061 -0.00051 D72 -3.11909 -0.00020 -0.00020 -0.00152 -0.00170 -3.12078 D73 0.02708 -0.00005 -0.00166 0.00304 0.00140 0.02848 D74 -0.01013 -0.00005 -0.00060 0.00026 -0.00034 -0.01047 D75 3.13604 0.00011 -0.00205 0.00482 0.00276 3.13880 D76 3.13874 0.00006 -0.00094 0.00354 0.00260 3.14133 D77 0.00576 0.00008 -0.00153 0.00308 0.00154 0.00730 D78 -0.00117 0.00005 -0.00128 0.00330 0.00202 0.00085 D79 -3.13414 0.00007 -0.00188 0.00283 0.00097 -3.13318 D80 -3.09966 -0.00014 0.00046 0.00060 0.00105 -3.09862 D81 -0.00164 -0.00016 0.00052 -0.00197 -0.00146 -0.00310 D82 0.05070 -0.00012 -0.00014 0.00012 -0.00002 0.05067 D83 -3.13447 -0.00015 -0.00008 -0.00245 -0.00253 -3.13700 D84 -1.51532 -0.00062 -0.00685 -0.03099 -0.03785 -1.55316 D85 1.67136 -0.00061 -0.00691 -0.02841 -0.03533 1.63603 D86 -0.00836 0.00014 0.00043 0.00008 0.00050 -0.00786 D87 3.14034 0.00000 0.00042 -0.00154 -0.00112 3.13922 D88 3.08964 0.00013 0.00049 -0.00240 -0.00190 3.08774 D89 -0.04483 -0.00001 0.00048 -0.00401 -0.00353 -0.04836 D90 1.45763 -0.00055 0.00248 0.00744 0.00999 1.46762 D91 1.15539 -0.00007 0.01216 -0.00770 0.00451 1.15991 D92 -2.01366 0.00004 0.00806 -0.00192 0.00618 -2.00748 D93 -0.01970 0.00000 -0.00155 0.00183 0.00028 -0.01942 D94 3.12768 0.00014 -0.00444 0.00690 0.00245 3.13013 D95 -3.13449 -0.00011 0.00247 -0.00383 -0.00136 -3.13584 D96 0.01290 0.00003 -0.00042 0.00124 0.00081 0.01371 D97 -3.11620 -0.00011 0.00373 -0.00670 -0.00296 -3.11915 D98 0.02647 -0.00001 0.00291 -0.00234 0.00058 0.02705 D99 -0.00091 -0.00001 -0.00016 -0.00123 -0.00139 -0.00231 D100 -3.14143 0.00008 -0.00099 0.00314 0.00214 -3.13929 D101 -0.01532 -0.00001 0.00006 0.00043 0.00050 -0.01482 D102 3.13341 -0.00013 0.00155 -0.00381 -0.00224 3.13117 D103 3.13199 0.00012 -0.00280 0.00543 0.00264 3.13463 D104 -0.00247 0.00000 -0.00130 0.00120 -0.00010 -0.00257 D105 -3.09592 -0.00014 0.00163 -0.00390 -0.00226 -3.09818 D106 0.00522 -0.00003 0.00087 -0.00206 -0.00120 0.00402 D107 0.03840 -0.00002 0.00011 0.00041 0.00054 0.03894 D108 3.13955 0.00010 -0.00065 0.00225 0.00159 3.14114 D109 3.10796 0.00015 -0.00222 0.00387 0.00163 3.10959 D110 -0.04274 0.00008 -0.00007 -0.00061 -0.00069 -0.04342 D111 0.00677 0.00004 -0.00145 0.00207 0.00061 0.00737 D112 3.13926 -0.00003 0.00070 -0.00241 -0.00171 3.13755 D113 -0.00897 -0.00002 0.00113 -0.00044 0.00070 -0.00827 D114 3.13156 -0.00011 0.00194 -0.00472 -0.00277 3.12879 D115 3.14156 0.00005 -0.00099 0.00397 0.00298 -3.13865 D116 -0.00109 -0.00004 -0.00017 -0.00032 -0.00050 -0.00158 D117 0.01454 -0.00004 -0.00038 0.00076 0.00038 0.01492 D118 -3.13157 -0.00019 0.00106 -0.00374 -0.00268 -3.13424 D119 -3.13404 0.00010 -0.00037 0.00235 0.00198 -3.13207 D120 0.00303 -0.00006 0.00106 -0.00215 -0.00108 0.00195 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.153873 0.001800 NO RMS Displacement 0.028358 0.001200 NO Predicted change in Energy=-1.125823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.504377 -2.315865 -0.571194 2 16 0 4.233936 -1.436050 1.337896 3 6 0 3.707795 0.204467 0.897922 4 6 0 2.420039 0.641831 1.207190 5 9 0 1.557640 -0.180237 1.815864 6 6 0 2.013067 1.933317 0.915445 7 9 0 0.774081 2.306485 1.249621 8 6 0 2.871890 2.833637 0.288582 9 16 0 2.383616 4.516228 -0.002418 10 16 0 1.465453 4.367294 -1.903009 11 6 0 -0.176723 3.845471 -1.459925 12 6 0 -1.047379 4.678853 -0.756286 13 9 0 -0.651596 5.902410 -0.384731 14 6 0 -2.326020 4.264441 -0.425581 15 6 0 -2.794819 3.003130 -0.798706 16 6 0 -1.928036 2.174168 -1.512132 17 6 0 -0.643142 2.584796 -1.833611 18 9 0 0.147062 1.745600 -2.512543 19 9 0 -2.323496 0.952059 -1.892076 20 9 0 -3.114294 5.104617 0.255398 21 6 0 4.158661 2.394768 -0.029558 22 6 0 4.569505 1.109918 0.277130 23 9 0 5.820651 0.743453 -0.033491 24 9 0 5.025788 3.216050 -0.636350 25 16 0 -4.459496 2.497632 -0.433646 26 16 0 -4.201442 1.500407 1.416143 27 6 0 -3.683960 -0.115291 0.884976 28 6 0 -2.404180 -0.579769 1.189904 29 9 0 -1.542976 0.200332 1.852116 30 6 0 -1.996538 -1.851538 0.815436 31 9 0 -0.757384 -2.245976 1.133536 32 6 0 -2.848618 -2.705519 0.114228 33 16 0 -2.350898 -4.359079 -0.309973 34 16 0 -1.420587 -4.055755 -2.186913 35 6 0 0.220586 -3.575342 -1.698607 36 6 0 1.087835 -4.460279 -1.055995 37 9 0 0.685355 -5.704597 -0.769962 38 6 0 2.366842 -4.074480 -0.694594 39 6 0 2.840660 -2.791057 -0.976146 40 6 0 1.978037 -1.910596 -1.629751 41 6 0 0.691831 -2.292796 -1.979949 42 9 0 -0.096303 -1.401892 -2.591945 43 9 0 2.376623 -0.665606 -1.921244 44 9 0 3.149593 -4.962341 -0.069865 45 6 0 -4.127586 -2.237272 -0.194444 46 6 0 -4.538300 -0.973097 0.190611 47 9 0 -5.778211 -0.576040 -0.123340 48 9 0 -4.986824 -3.011520 -0.867771 49 17 0 2.729182 2.721030 4.156245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.119395 0.000000 3 C 3.024056 1.778116 0.000000 4 C 4.031759 2.761321 1.394722 0.000000 5 F 4.352265 2.994675 2.369342 1.337913 0.000000 6 C 5.145121 4.057506 2.421019 1.385163 2.342067 7 F 6.212616 5.097544 3.626134 2.341378 2.668029 8 C 5.470063 4.602875 2.825344 2.419095 3.625366 9 S 7.176254 6.375715 4.599494 4.058993 5.103446 10 S 7.461461 7.200470 5.495675 4.946073 5.875249 11 C 7.788748 7.428067 5.822871 4.911210 5.472214 12 C 8.932096 8.346851 6.735593 5.672369 6.083818 13 F 9.703549 8.982698 7.288076 6.296257 6.835345 14 C 9.485565 8.867833 7.392021 6.189856 6.313640 15 C 9.034475 8.583402 7.279771 6.065814 5.992805 16 C 7.900741 7.689358 6.438220 5.352432 5.363648 17 C 7.218527 7.071884 5.661969 4.733356 5.080110 18 F 6.265024 6.453783 5.165770 4.496793 4.943044 19 F 7.684004 7.689974 6.687261 5.674752 5.485812 20 F 10.667284 9.896899 8.424085 7.172950 7.224382 21 C 4.754256 4.068263 2.420934 2.761365 4.098968 22 C 3.529856 2.778450 1.395624 2.388371 3.619880 23 F 3.373593 3.024666 2.371117 3.621295 4.737782 24 F 5.556815 5.115341 3.627772 4.100630 5.438397 25 S 10.175446 9.705049 8.586986 7.311932 6.959685 26 S 9.711062 8.932217 8.031441 6.680181 6.012601 27 C 8.603013 8.040063 7.398679 6.159210 5.324016 28 C 7.337824 6.694752 6.168997 4.976515 4.030815 29 F 6.983850 6.026183 5.336769 4.039349 3.124095 30 C 6.663351 6.266131 6.064105 5.086896 4.052936 31 F 5.531466 5.060733 5.098824 4.294284 3.176820 32 C 7.395146 7.298732 7.215868 6.337040 5.356093 33 S 7.158056 7.390508 7.680672 7.076209 6.103980 34 S 6.383022 7.159661 7.346155 6.952529 6.317571 35 C 4.605238 5.468445 5.761037 5.573670 5.066158 36 C 4.062795 4.977411 5.695773 5.738319 5.175621 37 F 5.109594 5.937675 6.843538 6.869892 6.161650 38 C 2.770742 3.818162 4.758534 5.085588 4.703439 39 C 1.777006 3.021928 3.638299 4.090061 4.032102 40 C 2.768968 3.757818 3.722188 3.841677 3.878549 41 C 4.064559 4.928348 4.859476 4.664397 4.429529 42 F 5.107352 5.847716 5.406545 4.994218 4.863821 43 F 3.012197 3.829515 3.236780 3.390926 3.856462 44 F 3.015064 3.948711 5.286219 5.793951 5.381339 45 C 8.640539 8.538446 8.279405 7.288704 6.371384 46 C 9.173515 8.859046 8.359726 7.215255 6.358503 47 F 10.438352 10.154699 9.572695 8.394333 7.598150 48 F 9.521282 9.610905 9.436983 8.515519 7.618929 49 Cl 7.132342 5.242966 4.231719 3.621542 3.907332 6 7 8 9 10 6 C 0.000000 7 F 1.336419 0.000000 8 C 1.393237 2.366915 0.000000 9 S 2.766082 3.006854 1.776008 0.000000 10 S 3.764015 3.829361 3.022125 2.115998 0.000000 11 C 3.754184 3.257936 3.657202 3.021519 1.779147 12 C 4.438354 3.601321 4.456147 3.516603 2.779634 13 F 4.954250 4.199326 4.720771 3.358598 3.023846 14 C 5.104916 4.031193 5.438336 4.735307 4.070459 15 C 5.215227 4.173489 5.772566 5.453415 4.607640 16 C 4.635023 3.866035 5.168826 5.133696 4.059354 17 C 3.877781 3.404747 4.113524 4.030504 2.761936 18 F 3.907469 3.855078 4.056453 4.356522 2.997160 19 F 5.258405 4.615161 5.940340 6.199275 5.100988 20 F 6.064869 4.892594 6.402566 5.535313 5.116292 21 C 2.389464 3.619320 1.396280 2.766245 3.828060 22 C 2.760581 4.096676 2.419346 4.056994 4.999864 23 F 4.100482 5.436664 3.628745 5.103724 5.966161 24 F 3.623528 4.739325 2.375082 3.012208 3.950414 25 S 6.635705 5.500932 7.374533 7.147648 6.384331 26 S 6.249658 5.043146 7.285665 7.380412 7.165856 27 C 6.054242 5.086462 7.213254 7.684654 7.374475 28 C 5.089499 4.293643 6.348278 7.093223 7.000971 29 F 4.065222 3.188673 5.373079 6.122449 6.365153 30 C 5.514713 5.015376 6.777170 7.771942 7.619002 31 F 5.018910 4.804556 6.299845 7.542127 7.609004 32 C 6.767328 6.287547 7.964726 8.918717 8.526730 33 S 7.755004 7.525129 8.909037 10.063860 9.656701 34 S 7.568592 7.556747 8.486292 9.629271 8.908287 35 C 6.355437 6.602597 7.214800 8.545715 8.042197 36 C 6.754310 7.155655 7.628365 9.130539 8.876152 37 F 7.933546 8.262204 8.877099 10.389344 10.165399 38 C 6.229848 6.858103 6.995983 8.618564 8.575332 39 C 5.155845 5.933778 5.765214 7.386030 7.347942 40 C 4.610306 5.246338 5.194874 6.642046 6.304706 41 C 5.290463 5.620522 6.014915 7.289415 6.705311 42 F 5.279664 5.409922 5.920077 6.919522 6.016412 43 F 3.864373 4.632046 4.168132 5.525699 5.114748 44 F 7.057806 7.760150 7.809153 9.509708 9.656026 45 C 7.505550 6.837938 8.656795 9.383090 8.821653 46 C 7.203682 6.332341 8.331370 8.836451 8.303497 47 F 8.251059 7.288793 9.306977 9.620875 8.948432 48 F 8.753842 8.121118 9.862170 10.570677 9.856495 49 Cl 3.411172 3.527425 3.871933 4.542756 6.404822 11 12 13 14 15 11 C 0.000000 12 C 1.395592 0.000000 13 F 2.369081 1.338577 0.000000 14 C 2.421752 1.384206 2.342713 0.000000 15 C 2.828635 2.421445 3.629133 1.396388 0.000000 16 C 2.421380 2.760491 4.098795 2.389189 1.395517 17 C 1.395167 2.389375 3.620206 2.763301 2.423994 18 F 2.371139 3.621478 4.737564 4.100745 3.629502 19 F 3.628667 4.099693 5.438135 3.622497 2.371602 20 F 3.627273 2.340282 2.666668 1.338284 2.372645 21 C 4.790202 5.731320 5.963914 6.760443 7.022292 22 C 5.746937 6.734585 7.118001 7.615318 7.679515 23 F 6.901139 7.948563 8.284214 8.883656 8.939689 24 F 5.304767 6.248002 6.285899 7.429173 7.825189 25 S 4.605656 4.062557 5.108327 2.770090 1.777624 26 S 5.474436 4.976955 5.934827 3.814320 3.023627 27 C 5.786787 5.712190 6.857121 4.769026 3.653752 28 C 5.618354 5.769027 6.897077 5.107080 4.116350 29 F 5.111096 5.206393 6.189647 4.724197 4.055816 30 C 6.398820 6.783599 7.960715 6.249310 5.177887 31 F 6.645971 7.183926 8.289302 6.875827 5.952968 32 C 7.247927 7.650569 8.897882 7.010338 5.781437 33 S 8.565283 9.142351 10.401508 8.624331 7.391756 34 S 8.031505 8.858857 10.149101 8.552646 7.324171 35 C 7.435273 8.404013 9.608056 8.340742 7.292378 36 C 8.411168 9.390032 10.529081 9.390025 8.416869 37 F 9.613689 10.527041 11.690101 10.419630 9.377471 38 C 8.353506 9.395826 10.428102 9.572509 8.760488 39 C 7.306308 8.424057 9.387331 8.762291 8.084721 40 C 6.148507 7.303213 8.337152 7.622730 6.900398 41 C 6.221183 7.288764 8.456412 7.383822 6.449720 42 F 5.368682 6.422589 7.650684 6.463133 5.468264 43 F 5.204056 6.453229 7.393904 6.975473 6.439218 44 F 9.517048 10.537475 11.514817 10.735100 9.965740 45 C 7.362779 7.591846 8.852860 6.750654 5.440883 46 C 6.705685 6.710267 7.918969 5.718887 4.452960 47 F 7.260365 7.098965 8.265641 5.953086 4.708206 48 F 8.396788 8.641383 9.923995 7.759834 6.402006 49 Cl 6.422617 6.498342 6.493944 6.995020 7.426016 16 17 18 19 20 16 C 0.000000 17 C 1.386693 0.000000 18 F 2.343188 1.337767 0.000000 19 F 1.339513 2.343680 2.668023 0.000000 20 F 3.622003 4.101226 5.438836 4.741386 0.000000 21 C 6.268538 5.133033 4.762306 6.897009 7.766618 22 C 6.822912 5.813964 5.267292 7.227990 8.660188 23 F 8.017199 6.957845 6.272130 8.356135 9.946680 24 F 7.085773 5.828266 5.429944 7.791949 8.403739 25 S 2.770569 4.065964 5.109574 3.013024 3.013423 26 S 3.767906 4.939463 5.865508 3.843393 3.939485 27 C 3.751135 4.891601 5.448191 3.271408 5.288508 28 C 3.887400 4.717771 5.062044 3.442616 5.804292 29 F 3.919498 4.481066 4.928928 3.897855 5.391711 30 C 4.650653 5.341366 5.348819 3.911225 7.067610 31 F 5.282770 5.670394 5.481295 4.672736 7.769000 32 C 5.225309 6.053563 5.973816 4.204626 7.815928 33 S 6.656374 7.311313 6.954008 5.541840 9.511254 34 S 6.286872 6.695233 6.018245 5.097094 9.630469 35 C 6.140701 6.221860 5.383337 5.196839 9.501644 36 C 7.302016 7.296167 6.443564 6.452102 10.529239 37 F 8.334001 8.462286 7.670188 7.390764 11.503382 38 C 7.626267 7.396169 6.488890 6.978491 10.733180 39 C 6.905158 6.463119 5.495201 6.443474 9.965934 40 C 5.653011 5.207752 4.183247 5.173664 8.871236 41 C 5.199646 5.059097 4.109631 4.430463 8.614237 42 F 4.160462 4.094848 3.157884 3.315311 7.716883 43 F 5.173179 4.437541 3.336838 4.970796 8.257325 44 F 8.876498 8.628726 7.744568 8.261676 11.861101 45 C 5.102462 6.170944 6.285656 4.038381 7.425123 46 C 4.429230 5.650515 6.054004 3.598495 6.242643 47 F 4.931149 6.267762 6.797586 4.171159 6.285679 48 F 6.054977 7.149767 7.189733 4.883900 8.404734 49 Cl 7.356578 6.875282 7.217447 8.077190 7.419185 21 22 23 24 25 21 C 0.000000 22 C 1.383362 0.000000 23 F 2.342876 1.340205 0.000000 24 F 1.339630 2.340605 2.666268 0.000000 25 S 8.628239 9.162632 10.436413 9.514611 0.000000 26 S 8.531193 8.853210 10.154643 9.607181 2.117255 27 C 8.285136 8.366020 9.587422 9.448384 3.027802 28 C 7.307930 7.233290 8.419944 8.540952 4.041118 29 F 6.392567 6.377331 7.620597 7.644323 4.359861 30 C 7.525397 7.223082 8.280284 8.780728 5.151859 31 F 6.859795 6.353833 7.319097 8.149313 6.218000 32 C 8.668077 8.343419 9.331316 9.881023 5.474292 33 S 9.384426 8.840056 9.637764 10.578497 7.174676 34 S 8.797240 8.284738 8.950148 9.840688 7.433424 35 C 7.344139 6.690911 7.265352 8.386976 7.770734 36 C 7.581241 6.702711 7.108016 8.637685 8.920356 37 F 8.843742 7.913320 8.275930 9.921449 9.688094 38 C 6.745670 5.716113 5.964758 7.760490 9.479433 39 C 5.433777 4.447158 4.718232 6.401217 9.030882 40 C 5.084477 4.413095 4.935353 6.046332 7.893350 41 C 6.147861 5.631095 6.269953 7.136934 7.202460 42 F 6.251814 6.025823 6.794008 7.168372 6.237147 43 F 4.014975 3.576880 4.172576 4.871990 7.677992 44 F 7.426096 6.245710 6.300156 8.409941 10.662166 45 C 9.494465 9.330887 10.386436 10.663876 4.752547 46 C 9.328886 9.343369 10.502601 10.473995 3.527303 47 F 10.371881 10.491809 11.674020 11.461654 3.358982 48 F 10.656944 10.469980 11.471590 11.793583 5.551333 49 Cl 4.435178 4.585848 5.569729 5.337453 8.531946 26 27 28 29 30 26 S 0.000000 27 C 1.777753 0.000000 28 C 2.758345 1.395191 0.000000 29 F 2.991272 2.370399 1.337443 0.000000 30 C 4.056844 2.422144 1.387009 2.343202 0.000000 31 F 5.096743 3.628561 2.343366 2.667946 1.338758 32 C 4.605966 2.828627 2.423513 3.628902 1.395356 33 S 6.382599 4.605942 4.066406 5.110342 2.771260 34 S 7.182346 5.485127 4.944980 5.868817 3.768871 35 C 7.417494 5.821712 4.919994 5.474805 3.769290 36 C 8.343722 6.739164 5.683009 6.090942 4.452095 37 F 8.976186 7.284921 6.296838 6.834394 4.955008 38 C 8.870002 7.401515 6.207011 6.328225 5.124524 39 C 8.586670 7.293433 6.090149 6.013630 5.243181 40 C 7.687546 6.450208 5.378232 5.383024 4.666870 41 C 7.061582 5.665410 4.750549 5.088691 3.903359 42 F 6.429640 5.159031 4.506059 4.940614 3.927254 43 F 7.687698 6.701372 5.704620 5.509206 5.293429 44 F 9.900154 8.432263 7.185983 7.236533 6.078118 45 C 4.070588 2.421726 2.762945 4.100065 2.389564 46 C 2.780939 1.395661 2.389091 3.620704 2.760909 47 F 3.027845 2.369574 3.620595 4.737340 4.099908 48 F 5.117673 3.627357 4.100913 5.438186 3.622231 49 Cl 7.551929 7.737849 6.785710 5.469394 7.375758 31 32 33 34 35 31 F 0.000000 32 C 2.371378 0.000000 33 S 3.014666 1.778183 0.000000 34 S 3.839338 3.026162 2.116693 0.000000 35 C 3.277906 3.669192 3.025736 1.778394 0.000000 36 C 3.619671 4.465901 3.520181 2.781151 1.395775 37 F 4.203196 4.718605 3.352736 3.026784 2.368991 38 C 4.055400 5.452456 4.741941 4.070871 2.421487 39 C 4.206399 5.793455 5.463951 4.606912 2.828753 40 C 3.902660 5.193261 5.145538 4.057435 2.421725 41 C 3.434560 4.134089 4.039374 2.759196 1.395045 42 F 3.876689 4.074071 4.362976 2.993454 2.371151 43 F 4.653091 5.967205 6.211875 5.097302 3.628309 44 F 4.908287 6.411371 5.538680 5.117649 3.627072 45 C 3.622412 1.396528 2.769844 3.821604 4.791611 46 C 4.099348 2.421186 4.062042 4.987538 5.743502 47 F 5.438486 3.629549 5.108100 5.946060 6.889327 48 F 4.741250 2.372737 3.012501 3.943173 5.303329 49 Cl 6.779680 8.769105 9.791949 10.167647 8.956374 36 37 38 39 40 36 C 0.000000 37 F 1.338705 0.000000 38 C 1.383947 2.343152 0.000000 39 C 2.421791 3.629954 1.396764 0.000000 40 C 2.760894 4.099354 2.389159 1.395180 0.000000 41 C 2.389246 3.620014 2.762644 2.423500 1.386738 42 F 3.621473 4.737498 4.099970 3.628545 2.342538 43 F 4.099899 5.438499 3.622870 2.371936 1.339343 44 F 2.339949 2.667123 1.338388 2.373028 3.622007 45 C 5.734514 5.959695 6.767797 7.033789 6.280561 46 C 6.735567 7.113112 7.621230 7.688651 6.830466 47 F 7.943535 8.276346 8.882978 8.939716 8.013095 48 F 6.247865 6.279797 7.432112 7.831338 7.092386 49 Cl 9.024005 9.971757 8.357086 7.532395 7.449425 41 42 43 44 45 41 C 0.000000 42 F 1.337686 0.000000 43 F 2.343015 2.665956 0.000000 44 F 4.100670 5.438155 4.742048 0.000000 45 C 5.139833 4.764149 6.910623 7.771670 0.000000 46 C 5.814396 5.259070 7.236756 8.665195 1.383869 47 F 6.946631 6.249809 8.351156 9.947270 2.342927 48 F 5.831006 5.429630 7.799582 8.404977 1.338327 49 Cl 8.181817 8.397614 6.966310 8.779006 9.514648 46 47 48 49 46 C 0.000000 47 F 1.339253 0.000000 48 F 2.340196 2.666839 0.000000 49 Cl 9.065821 10.077761 10.846180 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.206725 4.897598 -0.442418 2 16 0 -1.855882 4.051885 1.389303 3 6 0 -2.610674 2.541602 0.831601 4 6 0 -2.063146 1.306479 1.177918 5 9 0 -0.946802 1.246986 1.912934 6 6 0 -2.668378 0.121583 0.792701 7 9 0 -2.111703 -1.034368 1.166738 8 6 0 -3.835957 0.124428 0.032529 9 16 0 -4.663372 -1.391021 -0.383410 10 16 0 -3.711314 -1.907328 -2.201228 11 6 0 -2.249776 -2.732103 -1.610451 12 6 0 -2.316897 -3.951535 -0.935058 13 9 0 -3.503485 -4.526575 -0.704566 14 6 0 -1.171559 -4.587790 -0.488509 15 6 0 0.092718 -4.038857 -0.712513 16 6 0 0.160455 -2.825080 -1.397804 17 6 0 -0.987541 -2.181892 -1.835220 18 9 0 -0.863211 -1.016674 -2.480533 19 9 0 1.346712 -2.250643 -1.636788 20 9 0 -1.298150 -5.752347 0.158627 21 6 0 -4.380754 1.360072 -0.322402 22 6 0 -3.784577 2.542822 0.076806 23 9 0 -4.357052 3.702353 -0.275203 24 9 0 -5.500025 1.423468 -1.055766 25 16 0 1.566828 -4.889539 -0.199398 26 16 0 1.894224 -4.048398 1.715821 27 6 0 2.744296 -2.541608 1.306716 28 6 0 2.153966 -1.305987 1.573753 29 9 0 0.928374 -1.244311 2.105613 30 6 0 2.818062 -0.120615 1.295070 31 9 0 2.204583 1.036830 1.571178 32 6 0 4.094226 -0.123525 0.730788 33 16 0 4.973182 1.393226 0.432735 34 16 0 4.318774 1.888583 -1.518358 35 6 0 2.784847 2.722280 -1.179681 36 6 0 2.742781 3.947428 -0.512276 37 9 0 3.876378 4.518570 -0.086968 38 6 0 1.541343 4.589609 -0.268429 39 6 0 0.329939 4.042369 -0.697356 40 6 0 0.373195 2.823883 -1.375553 41 6 0 1.575828 2.173799 -1.608158 42 9 0 1.555410 1.000660 -2.250600 43 9 0 -0.757579 2.249591 -1.806108 44 9 0 1.561926 5.756504 0.386716 45 6 0 4.681722 -1.361109 0.459628 46 6 0 4.023997 -2.543619 0.749732 47 9 0 4.635680 -3.703515 0.477549 48 9 0 5.903007 -1.425218 -0.083945 49 17 0 -4.082748 0.020724 3.895197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0510964 0.0490197 0.0305923 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9775.8331574795 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9775.6579453072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.05D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.83D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999670 -0.000357 -0.001491 -0.025640 Ang= -2.94 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81901875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 5219. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 5220 5143. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 5219. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 3972 3935. Error on total polarization charges = 0.03218 SCF Done: E(RB3LYP) = -6158.91700117 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000372523 -0.000182308 -0.000582488 2 16 -0.000172684 0.000480468 0.000440262 3 6 -0.000586051 0.000341859 0.000250286 4 6 0.000598391 -0.001082306 0.000436485 5 9 -0.000116299 0.000177341 -0.000105726 6 6 -0.000103567 0.000637257 0.000603150 7 9 -0.000755956 -0.000287620 -0.000995134 8 6 0.000514583 0.000159988 -0.000253675 9 16 0.000362209 0.000084415 0.001191337 10 16 -0.000771395 0.000148625 -0.001358436 11 6 0.000118597 -0.000112007 -0.000059497 12 6 0.000012646 -0.000075842 -0.000244576 13 9 0.000068116 -0.000025237 0.000213906 14 6 -0.000186250 0.000257040 -0.000006809 15 6 0.000363325 0.000017299 -0.000003721 16 6 -0.000372249 -0.000253145 -0.000064812 17 6 -0.000123406 0.000293359 0.000245258 18 9 0.000108486 -0.000270597 0.000031737 19 9 0.000016553 0.000188900 0.000144259 20 9 0.000107241 -0.000179449 0.000068189 21 6 -0.000029087 -0.000630114 -0.000260137 22 6 0.000673454 0.000591128 0.000447569 23 9 -0.000095064 -0.000349785 -0.000332123 24 9 -0.000178572 0.000146723 0.000190723 25 16 -0.000002448 0.000113280 -0.001084391 26 16 -0.000206794 -0.000111529 0.001087157 27 6 0.000148892 -0.000218507 -0.000013794 28 6 0.000394938 0.000158613 -0.000085332 29 9 -0.000030330 -0.000201686 0.000022404 30 6 0.000095688 -0.000196556 0.000203889 31 9 -0.000202828 -0.000091087 -0.000215502 32 6 0.000111210 0.000171742 -0.000050886 33 16 -0.000364882 0.000013503 0.001060841 34 16 0.000375927 -0.000215609 -0.001050944 35 6 -0.000058572 0.000293904 -0.000062302 36 6 -0.000369680 0.000124288 -0.000117330 37 9 0.000021950 -0.000023033 0.000069931 38 6 0.000353694 -0.000057966 0.000188482 39 6 -0.000432235 -0.000357051 -0.000218506 40 6 0.000069388 0.000265784 -0.000028021 41 6 0.000166810 0.000108258 0.000351193 42 9 -0.000142838 0.000157283 -0.000083529 43 9 -0.000010121 -0.000279346 -0.000000108 44 9 -0.000065672 0.000176857 -0.000081979 45 6 -0.000064053 -0.000330148 -0.000097389 46 6 -0.000463381 0.000477064 -0.000218742 47 9 0.000313451 -0.000084599 0.000139920 48 9 0.000082605 0.000062414 0.000076770 49 17 0.000453736 -0.000031871 0.000212140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358436 RMS 0.000373631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345204 RMS 0.000252478 Search for a local minimum. Step number 12 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.53D-05 DEPred=-1.13D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 7.67D-02 DXMaxT set to 2.14D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00492 0.00848 0.00886 0.00910 0.01331 Eigenvalues --- 0.01406 0.01546 0.01667 0.01713 0.01891 Eigenvalues --- 0.01998 0.02010 0.02023 0.02089 0.02110 Eigenvalues --- 0.02174 0.02182 0.02205 0.02251 0.02311 Eigenvalues --- 0.02320 0.02327 0.02344 0.02354 0.02361 Eigenvalues --- 0.02382 0.02387 0.02405 0.02408 0.02415 Eigenvalues --- 0.02432 0.02434 0.02436 0.02450 0.02453 Eigenvalues --- 0.02470 0.02492 0.02517 0.02596 0.02653 Eigenvalues --- 0.03025 0.03904 0.03913 0.07344 0.09253 Eigenvalues --- 0.09934 0.12324 0.12541 0.15793 0.17023 Eigenvalues --- 0.17227 0.21040 0.24712 0.24948 0.24970 Eigenvalues --- 0.24976 0.24985 0.24991 0.24993 0.24994 Eigenvalues --- 0.24995 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25038 0.25123 0.25366 0.25385 Eigenvalues --- 0.25771 0.26580 0.26740 0.27550 0.27770 Eigenvalues --- 0.28216 0.28954 0.29060 0.29476 0.29697 Eigenvalues --- 0.29841 0.30020 0.30100 0.30223 0.31007 Eigenvalues --- 0.36119 0.43281 0.43638 0.44033 0.44200 Eigenvalues --- 0.44232 0.44790 0.45026 0.45483 0.46807 Eigenvalues --- 0.47611 0.48068 0.48296 0.48388 0.49077 Eigenvalues --- 0.49266 0.49507 0.49947 0.50123 0.50229 Eigenvalues --- 0.50455 0.50796 0.50981 0.52215 0.52953 Eigenvalues --- 0.54015 0.54104 0.54785 0.54861 0.55545 Eigenvalues --- 0.55794 0.56471 0.56516 0.56823 0.56977 Eigenvalues --- 0.56991 0.57334 0.57842 0.58113 0.59770 Eigenvalues --- 0.60337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.58197542D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56783 -0.32235 -0.21036 -0.14346 0.12215 RFO-DIIS coefs: -0.01381 Iteration 1 RMS(Cart)= 0.01860488 RMS(Int)= 0.00005722 Iteration 2 RMS(Cart)= 0.00010046 RMS(Int)= 0.00002168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00508 0.00072 -0.00033 0.00218 0.00186 4.00694 R2 3.35805 0.00036 0.00182 0.00115 0.00297 3.36103 R3 3.36015 -0.00035 0.00118 -0.00089 0.00029 3.36044 R4 2.63564 -0.00050 -0.00054 -0.00099 -0.00153 2.63412 R5 2.63735 0.00024 0.00008 0.00037 0.00044 2.63779 R6 2.52829 -0.00008 -0.00034 -0.00010 -0.00044 2.52785 R7 2.61758 0.00040 0.00022 0.00073 0.00096 2.61853 R8 2.52547 0.00038 0.00083 0.00081 0.00165 2.52711 R9 2.63284 0.00025 -0.00206 0.00065 -0.00140 2.63143 R10 6.44618 0.00029 0.02839 0.00623 0.03462 6.48080 R11 3.35617 0.00011 0.00025 0.00107 0.00132 3.35749 R12 2.63859 0.00002 0.00056 0.00003 0.00059 2.63918 R13 3.99866 0.00135 0.00043 0.00521 0.00563 4.00429 R14 3.36210 -0.00011 0.00017 -0.00092 -0.00075 3.36135 R15 2.63729 -0.00006 -0.00031 -0.00023 -0.00053 2.63676 R16 2.63648 0.00004 0.00024 -0.00020 0.00004 2.63653 R17 2.52954 0.00006 -0.00003 0.00013 0.00011 2.52965 R18 2.61577 -0.00006 0.00049 -0.00017 0.00032 2.61609 R19 2.63879 -0.00008 -0.00061 -0.00023 -0.00084 2.63796 R20 2.52899 -0.00014 -0.00071 -0.00035 -0.00106 2.52793 R21 2.63715 -0.00031 -0.00016 -0.00059 -0.00075 2.63640 R22 3.35922 -0.00011 0.00181 -0.00067 0.00113 3.36036 R23 2.62047 0.00003 0.00026 -0.00012 0.00014 2.62061 R24 2.53131 -0.00022 -0.00064 -0.00044 -0.00108 2.53023 R25 2.52801 0.00022 -0.00011 0.00031 0.00020 2.52821 R26 2.61418 -0.00015 -0.00010 -0.00033 -0.00044 2.61373 R27 2.53153 -0.00012 -0.00059 -0.00020 -0.00080 2.53074 R28 2.53262 0.00008 -0.00139 -0.00022 -0.00161 2.53102 R29 4.00103 0.00089 -0.00009 0.00315 0.00307 4.00410 R30 3.35947 0.00014 0.00093 0.00086 0.00178 3.36125 R31 2.63653 0.00032 -0.00015 0.00068 0.00053 2.63706 R32 2.63742 0.00001 -0.00095 0.00019 -0.00075 2.63666 R33 2.52740 -0.00013 -0.00054 -0.00016 -0.00070 2.52670 R34 2.62107 -0.00002 0.00000 0.00017 0.00015 2.62122 R35 2.52989 -0.00021 0.00030 -0.00020 0.00010 2.52998 R36 2.63684 -0.00027 -0.00042 -0.00030 -0.00073 2.63611 R37 3.36028 -0.00029 0.00092 -0.00125 -0.00034 3.35994 R38 2.63906 -0.00008 -0.00041 -0.00025 -0.00066 2.63840 R39 3.99997 0.00094 0.00151 0.00315 0.00464 4.00462 R40 3.36068 0.00009 0.00026 0.00017 0.00043 3.36111 R41 2.63763 -0.00008 -0.00063 -0.00005 -0.00069 2.63694 R42 2.63625 0.00018 0.00016 0.00023 0.00039 2.63664 R43 2.52979 0.00003 -0.00007 0.00005 -0.00002 2.52977 R44 2.61528 0.00013 0.00066 0.00016 0.00082 2.61610 R45 2.63950 -0.00027 -0.00082 -0.00064 -0.00146 2.63804 R46 2.52919 -0.00019 -0.00075 -0.00044 -0.00119 2.52800 R47 2.63651 0.00005 0.00007 0.00014 0.00021 2.63672 R48 2.62055 0.00007 -0.00013 0.00022 0.00009 2.62064 R49 2.53099 -0.00026 -0.00067 -0.00052 -0.00119 2.52980 R50 2.52786 0.00022 -0.00006 0.00022 0.00015 2.52802 R51 2.61513 0.00012 0.00092 0.00002 0.00096 2.61609 R52 2.52907 -0.00012 -0.00044 -0.00028 -0.00072 2.52836 R53 2.53082 -0.00035 -0.00082 -0.00067 -0.00149 2.52933 A1 1.76890 0.00001 -0.00027 0.00011 -0.00010 1.76880 A2 1.76998 -0.00069 0.00133 -0.00247 -0.00118 1.76880 A3 2.10326 -0.00014 -0.00166 0.00003 -0.00163 2.10163 A4 2.12461 -0.00028 0.00068 -0.00119 -0.00054 2.12408 A5 2.05474 0.00042 0.00084 0.00143 0.00226 2.05700 A6 2.09827 0.00039 0.00002 0.00167 0.00169 2.09995 A7 2.11408 -0.00024 -0.00052 -0.00105 -0.00155 2.11253 A8 2.07068 -0.00014 0.00045 -0.00054 -0.00010 2.07058 A9 2.07153 -0.00005 -0.00001 -0.00123 -0.00129 2.07023 A10 2.11316 -0.00004 0.00009 0.00027 0.00034 2.11350 A11 1.52430 -0.00020 -0.00350 -0.00155 -0.00505 1.51926 A12 2.09850 0.00009 -0.00001 0.00097 0.00090 2.09940 A13 1.46317 0.00088 0.00998 0.00973 0.01971 1.48288 A14 1.72018 -0.00024 -0.00145 -0.00143 -0.00288 1.71730 A15 2.11352 -0.00030 -0.00105 0.00022 -0.00083 2.11269 A16 2.05724 0.00001 0.00058 -0.00017 0.00042 2.05765 A17 2.11042 0.00029 0.00041 -0.00016 0.00021 2.11063 A18 1.77193 -0.00008 -0.00533 0.00259 -0.00288 1.76906 A19 1.76957 -0.00057 -0.00149 -0.00090 -0.00244 1.76712 A20 2.12498 -0.00030 -0.00052 -0.00075 -0.00129 2.12369 A21 2.10238 0.00033 0.00028 0.00050 0.00078 2.10316 A22 2.05564 -0.00003 0.00021 0.00034 0.00054 2.05618 A23 2.09593 0.00002 -0.00003 0.00022 0.00017 2.09611 A24 2.11526 0.00003 0.00015 -0.00007 0.00008 2.11534 A25 2.07199 -0.00005 -0.00010 -0.00016 -0.00028 2.07171 A26 2.11379 -0.00012 -0.00073 -0.00066 -0.00139 2.11240 A27 2.06885 0.00012 0.00016 0.00040 0.00055 2.06940 A28 2.10052 0.00000 0.00057 0.00030 0.00086 2.10138 A29 2.05402 0.00021 0.00109 0.00107 0.00216 2.05618 A30 2.11341 0.00006 -0.00103 0.00016 -0.00087 2.11254 A31 2.11498 -0.00027 -0.00023 -0.00117 -0.00143 2.11355 A32 2.11547 -0.00009 -0.00060 -0.00067 -0.00127 2.11421 A33 2.09854 -0.00004 0.00028 0.00023 0.00050 2.09905 A34 2.06913 0.00014 0.00033 0.00041 0.00073 2.06986 A35 2.11209 -0.00000 -0.00011 -0.00001 -0.00013 2.11197 A36 2.10052 0.00013 0.00002 0.00035 0.00037 2.10090 A37 2.07057 -0.00013 0.00010 -0.00034 -0.00025 2.07032 A38 2.11194 0.00006 -0.00019 0.00030 0.00011 2.11205 A39 2.10253 -0.00032 0.00015 -0.00135 -0.00121 2.10132 A40 2.06871 0.00026 0.00006 0.00106 0.00110 2.06981 A41 2.11510 -0.00022 -0.00079 -0.00078 -0.00159 2.11351 A42 2.09682 -0.00016 0.00047 -0.00058 -0.00011 2.09671 A43 2.07127 0.00038 0.00033 0.00136 0.00168 2.07295 A44 1.77136 -0.00004 0.00161 -0.00145 0.00020 1.77156 A45 1.77471 -0.00113 -0.00118 -0.00436 -0.00542 1.76929 A46 2.09934 0.00054 -0.00011 0.00194 0.00177 2.10111 A47 2.12829 -0.00065 -0.00114 -0.00251 -0.00359 2.12470 A48 2.05513 0.00012 0.00121 0.00069 0.00190 2.05704 A49 2.09981 0.00026 0.00071 0.00094 0.00165 2.10147 A50 2.11278 -0.00022 -0.00084 -0.00078 -0.00162 2.11116 A51 2.07059 -0.00004 0.00013 -0.00016 -0.00003 2.07056 A52 2.06921 0.00024 -0.00000 0.00073 0.00073 2.06994 A53 2.11457 0.00005 0.00015 -0.00014 0.00002 2.11459 A54 2.09938 -0.00029 -0.00015 -0.00061 -0.00076 2.09862 A55 2.11540 -0.00042 0.00095 -0.00080 0.00011 2.11551 A56 2.05456 0.00026 0.00038 0.00099 0.00137 2.05593 A57 2.11228 0.00016 -0.00137 -0.00014 -0.00148 2.11080 A58 1.77348 -0.00032 0.00090 -0.00300 -0.00210 1.77138 A59 1.77300 -0.00061 -0.00042 -0.00228 -0.00275 1.77025 A60 2.12768 -0.00055 -0.00123 -0.00194 -0.00317 2.12450 A61 2.09985 0.00059 0.00080 0.00192 0.00271 2.10255 A62 2.05539 -0.00004 0.00053 -0.00005 0.00048 2.05587 A63 2.09541 0.00001 0.00003 0.00030 0.00032 2.09573 A64 2.11497 0.00012 0.00005 0.00043 0.00048 2.11545 A65 2.07278 -0.00013 -0.00009 -0.00070 -0.00079 2.07199 A66 2.11415 -0.00009 -0.00097 -0.00052 -0.00149 2.11266 A67 2.06856 0.00013 0.00032 0.00043 0.00075 2.06931 A68 2.10046 -0.00004 0.00066 0.00007 0.00073 2.10120 A69 2.11458 -0.00006 -0.00100 -0.00081 -0.00180 2.11278 A70 2.11399 -0.00004 -0.00039 0.00026 -0.00013 2.11386 A71 2.05393 0.00010 0.00135 0.00051 0.00186 2.05579 A72 2.11512 0.00003 -0.00071 -0.00007 -0.00078 2.11434 A73 2.09968 -0.00008 0.00027 -0.00011 0.00016 2.09984 A74 2.06833 0.00005 0.00042 0.00021 0.00063 2.06896 A75 2.11270 -0.00012 -0.00025 -0.00029 -0.00054 2.11216 A76 2.10080 0.00006 0.00017 -0.00019 -0.00003 2.10077 A77 2.06968 0.00006 0.00007 0.00050 0.00058 2.07025 A78 2.11367 -0.00016 -0.00019 -0.00055 -0.00074 2.11293 A79 2.10042 0.00006 0.00046 0.00036 0.00082 2.10124 A80 2.06909 0.00009 -0.00027 0.00019 -0.00008 2.06901 A81 2.11557 -0.00005 -0.00073 -0.00020 -0.00094 2.11463 A82 2.09571 -0.00002 0.00052 0.00023 0.00076 2.09647 A83 2.07188 0.00007 0.00019 -0.00001 0.00018 2.07206 D1 -1.43968 0.00017 -0.00961 0.00273 -0.00688 -1.44656 D2 -1.63610 -0.00010 -0.00276 -0.00624 -0.00901 -1.64512 D3 1.54624 -0.00014 -0.00153 -0.00536 -0.00691 1.53933 D4 1.99458 -0.00018 0.00648 -0.00563 0.00087 1.99545 D5 -1.18437 0.00011 0.00115 0.00302 0.00420 -1.18017 D6 -0.02317 0.00019 -0.00493 0.00610 0.00119 -0.02198 D7 3.09900 0.00039 -0.00693 0.01083 0.00393 3.10293 D8 -3.12886 -0.00008 0.00019 -0.00215 -0.00197 -3.13083 D9 -0.00670 0.00012 -0.00180 0.00258 0.00078 -0.00592 D10 -3.11261 -0.00038 0.00811 -0.01173 -0.00363 -3.11623 D11 0.02860 0.00000 0.00303 -0.00095 0.00208 0.03068 D12 -0.00738 -0.00010 0.00290 -0.00334 -0.00045 -0.00783 D13 3.13383 0.00028 -0.00218 0.00744 0.00526 3.13908 D14 -3.12586 -0.00059 -0.00469 -0.00733 -0.01201 -3.13788 D15 0.01358 -0.00008 0.00099 0.00054 0.00153 0.01511 D16 -1.70366 0.00032 0.00480 0.00313 0.00793 -1.69573 D17 -0.00340 -0.00038 -0.00665 -0.00265 -0.00929 -0.01269 D18 3.13604 0.00012 -0.00097 0.00522 0.00425 3.14029 D19 1.41881 0.00053 0.00284 0.00781 0.01065 1.42945 D20 -3.08013 -0.00008 0.00013 -0.00097 -0.00087 -3.08100 D21 -0.00608 0.00002 -0.00115 -0.00289 -0.00406 -0.01014 D22 0.05928 0.00043 0.00589 0.00701 0.01290 0.07218 D23 3.13333 0.00053 0.00461 0.00509 0.00971 -3.14015 D24 -1.47350 -0.00047 -0.00488 -0.00362 -0.00852 -1.48202 D25 1.60055 -0.00037 -0.00617 -0.00554 -0.01171 1.58885 D26 -1.55648 0.00022 0.00285 -0.00480 -0.00191 -1.55840 D27 1.65471 0.00013 0.00417 -0.00282 0.00136 1.65607 D28 -0.00797 0.00000 0.00224 0.00211 0.00435 -0.00362 D29 3.13823 0.00000 -0.00059 0.00291 0.00233 3.14056 D30 3.06620 0.00007 0.00090 0.00021 0.00113 3.06733 D31 -0.07078 0.00007 -0.00193 0.00101 -0.00090 -0.07167 D32 1.46193 -0.00001 -0.01225 0.00458 -0.00760 1.45433 D33 1.16625 0.00009 0.00317 -0.00214 0.00111 1.16736 D34 -1.99673 0.00015 0.00063 0.00270 0.00341 -1.99332 D35 -0.01103 -0.00013 -0.00326 -0.00203 -0.00529 -0.01632 D36 3.13367 -0.00003 -0.00431 0.00431 -0.00000 3.13367 D37 -3.13178 -0.00020 -0.00078 -0.00675 -0.00753 -3.13932 D38 0.01291 -0.00009 -0.00183 -0.00041 -0.00225 0.01067 D39 -3.12424 0.00004 0.00495 -0.00350 0.00144 -3.12280 D40 0.01764 0.00009 0.00322 0.00192 0.00514 0.02278 D41 -0.00320 0.00010 0.00250 0.00114 0.00364 0.00043 D42 3.13868 0.00015 0.00076 0.00657 0.00733 -3.13717 D43 -0.01341 0.00002 -0.00000 -0.00024 -0.00023 -0.01364 D44 3.13632 -0.00008 0.00099 -0.00545 -0.00445 3.13186 D45 3.13124 0.00012 -0.00104 0.00601 0.00499 3.13623 D46 -0.00221 0.00002 -0.00004 0.00080 0.00076 -0.00145 D47 0.00372 0.00005 0.00118 0.00018 0.00136 0.00508 D48 -3.09616 0.00004 0.00662 -0.00154 0.00507 -3.09109 D49 3.13703 0.00015 0.00017 0.00549 0.00566 -3.14050 D50 0.03714 0.00014 0.00561 0.00377 0.00938 0.04652 D51 0.00598 -0.00005 -0.00051 0.00054 0.00002 0.00601 D52 3.13788 -0.00009 -0.00019 -0.00345 -0.00364 3.13424 D53 3.10583 -0.00003 -0.00597 0.00230 -0.00368 3.10215 D54 -0.04546 -0.00007 -0.00565 -0.00170 -0.00735 -0.05281 D55 -1.62826 0.00010 -0.00005 -0.00053 -0.00049 -1.62875 D56 1.55651 0.00007 0.00556 -0.00237 0.00326 1.55976 D57 -0.00625 -0.00003 -0.00136 -0.00123 -0.00257 -0.00883 D58 3.13505 -0.00008 0.00035 -0.00657 -0.00621 3.12885 D59 -3.13831 0.00001 -0.00167 0.00270 0.00103 -3.13728 D60 0.00300 -0.00004 0.00004 -0.00263 -0.00260 0.00040 D61 0.01491 0.00004 -0.00320 0.00102 -0.00217 0.01273 D62 -3.12631 -0.00033 0.00180 -0.00961 -0.00781 -3.13411 D63 -3.13121 0.00004 -0.00043 0.00023 -0.00019 -3.13140 D64 0.01076 -0.00033 0.00457 -0.01040 -0.00582 0.00494 D65 -1.44978 0.00003 -0.00508 -0.00111 -0.00610 -1.45588 D66 2.00719 0.00008 0.00742 0.00469 0.01214 2.01932 D67 -1.16646 0.00016 0.00611 0.00924 0.01537 -1.15109 D68 -0.03237 0.00009 -0.00261 0.00584 0.00323 -0.02914 D69 3.11035 0.00001 -0.00194 0.00298 0.00103 3.11138 D70 3.13996 0.00002 -0.00131 0.00153 0.00022 3.14018 D71 -0.00051 -0.00005 -0.00065 -0.00133 -0.00198 -0.00249 D72 -3.12078 -0.00005 0.00075 -0.00285 -0.00209 -3.12287 D73 0.02848 -0.00008 0.00448 -0.00604 -0.00155 0.02694 D74 -0.01047 0.00005 -0.00055 0.00162 0.00107 -0.00940 D75 3.13880 0.00001 0.00318 -0.00157 0.00160 3.14041 D76 3.14133 -0.00002 0.00207 -0.00189 0.00019 3.14152 D77 0.00730 0.00004 0.00151 0.00029 0.00181 0.00912 D78 0.00085 -0.00009 0.00272 -0.00470 -0.00198 -0.00113 D79 -3.13318 -0.00003 0.00217 -0.00252 -0.00035 -3.13353 D80 -3.09862 -0.00003 0.00015 -0.00074 -0.00058 -3.09920 D81 -0.00310 -0.00002 -0.00113 0.00048 -0.00064 -0.00375 D82 0.05067 0.00004 -0.00042 0.00147 0.00106 0.05173 D83 -3.13700 0.00004 -0.00169 0.00269 0.00100 -3.13600 D84 -1.55316 0.00005 -0.01636 0.00454 -0.01179 -1.56495 D85 1.63603 0.00005 -0.01508 0.00325 -0.01180 1.62423 D86 -0.00786 0.00002 -0.00008 -0.00019 -0.00028 -0.00814 D87 3.13922 0.00001 -0.00165 -0.00029 -0.00195 3.13728 D88 3.08774 0.00000 -0.00130 0.00101 -0.00030 3.08744 D89 -0.04836 -0.00001 -0.00287 0.00091 -0.00196 -0.05033 D90 1.46762 -0.00037 -0.00653 -0.00558 -0.01215 1.45547 D91 1.15991 -0.00013 0.00102 0.00799 0.00899 1.16890 D92 -2.00748 -0.00014 0.00505 0.00469 0.00973 -1.99775 D93 -0.01942 -0.00007 0.00269 -0.00307 -0.00039 -0.01980 D94 3.13013 -0.00008 0.00495 -0.00708 -0.00213 3.12800 D95 -3.13584 -0.00007 -0.00125 0.00012 -0.00113 -3.13698 D96 0.01371 -0.00008 0.00101 -0.00389 -0.00288 0.01083 D97 -3.11915 0.00016 -0.00547 0.00842 0.00293 -3.11622 D98 0.02705 0.00004 -0.00263 0.00356 0.00092 0.02797 D99 -0.00231 0.00014 -0.00164 0.00522 0.00358 0.00128 D100 -3.13929 0.00003 0.00120 0.00037 0.00157 -3.13772 D101 -0.01482 -0.00003 0.00084 -0.00075 0.00009 -0.01473 D102 3.13117 0.00001 -0.00085 0.00264 0.00180 3.13296 D103 3.13463 -0.00004 0.00308 -0.00471 -0.00164 3.13299 D104 -0.00257 0.00000 0.00139 -0.00132 0.00007 -0.00250 D105 -3.09818 0.00005 -0.00081 0.00491 0.00411 -3.09407 D106 0.00402 0.00009 -0.00202 0.00405 0.00203 0.00606 D107 0.03894 0.00000 0.00091 0.00146 0.00237 0.04131 D108 3.14114 0.00004 -0.00030 0.00060 0.00030 3.14144 D109 3.10959 0.00001 0.00015 -0.00360 -0.00346 3.10613 D110 -0.04342 0.00004 -0.00198 -0.00053 -0.00252 -0.04594 D111 0.00737 -0.00003 0.00138 -0.00272 -0.00134 0.00604 D112 3.13755 0.00001 -0.00076 0.00036 -0.00040 3.13715 D113 -0.00827 -0.00009 0.00045 -0.00195 -0.00150 -0.00978 D114 3.12879 0.00003 -0.00234 0.00282 0.00047 3.12926 D115 -3.13865 -0.00012 0.00255 -0.00497 -0.00243 -3.14107 D116 -0.00158 -0.00001 -0.00024 -0.00020 -0.00045 -0.00203 D117 0.01492 -0.00003 0.00092 -0.00089 0.00004 0.01496 D118 -3.13424 0.00000 -0.00276 0.00226 -0.00049 -3.13473 D119 -3.13207 -0.00002 0.00247 -0.00079 0.00168 -3.13039 D120 0.00195 0.00001 -0.00121 0.00236 0.00115 0.00310 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.066789 0.001800 NO RMS Displacement 0.018645 0.001200 NO Predicted change in Energy=-7.879687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.485990 -2.303531 -0.569300 2 16 0 4.216224 -1.425992 1.342026 3 6 0 3.698714 0.217546 0.902471 4 6 0 2.413007 0.658776 1.211134 5 9 0 1.546321 -0.158804 1.819247 6 6 0 2.011070 1.951507 0.915550 7 9 0 0.767855 2.324966 1.236935 8 6 0 2.872082 2.845845 0.284789 9 16 0 2.388162 4.529497 -0.011556 10 16 0 1.470625 4.371175 -1.915010 11 6 0 -0.167430 3.841485 -1.467616 12 6 0 -1.040582 4.673560 -0.766082 13 9 0 -0.648090 5.898443 -0.395205 14 6 0 -2.316757 4.254492 -0.431043 15 6 0 -2.778520 2.989478 -0.798711 16 6 0 -1.909699 2.160457 -1.508810 17 6 0 -0.626877 2.575761 -1.832863 18 9 0 0.169212 1.734313 -2.502272 19 9 0 -2.298840 0.933920 -1.878865 20 9 0 -3.106091 5.091096 0.252005 21 6 0 4.158626 2.402748 -0.029755 22 6 0 4.565207 1.117481 0.279798 23 9 0 5.811960 0.742430 -0.034556 24 9 0 5.027311 3.220804 -0.637743 25 16 0 -4.442862 2.479586 -0.435316 26 16 0 -4.186305 1.492063 1.421733 27 6 0 -3.672040 -0.125708 0.890598 28 6 0 -2.397873 -0.599970 1.205098 29 9 0 -1.537270 0.168835 1.880421 30 6 0 -1.997120 -1.873166 0.827762 31 9 0 -0.764065 -2.279948 1.154125 32 6 0 -2.848924 -2.715897 0.113499 33 16 0 -2.360670 -4.370844 -0.315518 34 16 0 -1.430802 -4.062980 -2.194711 35 6 0 0.206109 -3.572078 -1.701721 36 6 0 1.077578 -4.457510 -1.066328 37 9 0 0.682425 -5.706752 -0.791825 38 6 0 2.355163 -4.068675 -0.701504 39 6 0 2.821004 -2.781055 -0.973198 40 6 0 1.953821 -1.898031 -1.617485 41 6 0 0.669193 -2.283550 -1.970010 42 9 0 -0.124637 -1.391574 -2.573198 43 9 0 2.346568 -0.649335 -1.897952 44 9 0 3.143002 -4.957528 -0.085998 45 6 0 -4.121093 -2.237285 -0.205625 46 6 0 -4.526400 -0.971873 0.182902 47 9 0 -5.759127 -0.563520 -0.141319 48 9 0 -4.978383 -3.000110 -0.893561 49 17 0 2.764525 2.739852 4.167049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.120381 0.000000 3 C 3.023531 1.778270 0.000000 4 C 4.030194 2.759526 1.393914 0.000000 5 F 4.352777 2.993642 2.369581 1.337679 0.000000 6 C 5.141533 4.056118 2.419697 1.385669 2.342237 7 F 6.205642 5.096271 3.625330 2.341662 2.667247 8 C 5.463538 4.601420 2.823616 2.419119 3.624931 9 S 7.169535 6.375096 4.598469 4.059319 5.103010 10 S 7.446816 7.194008 5.491376 4.943962 5.871211 11 C 7.760316 7.406540 5.804939 4.895303 5.453689 12 C 8.902894 8.323621 6.715732 5.652889 6.060341 13 F 9.677885 8.962526 7.269887 6.277320 6.812450 14 C 9.450087 8.836941 7.366212 6.164138 6.282067 15 C 8.991200 8.544330 7.247909 6.035197 5.955639 16 C 7.855870 7.649628 6.406518 5.323432 5.329072 17 C 7.179519 7.039146 5.635065 4.709739 5.053567 18 F 6.218934 6.414395 5.133248 4.469987 4.914860 19 F 7.630856 7.641294 6.649787 5.641391 5.445671 20 F 10.629899 9.862905 8.395234 7.143237 7.187673 21 C 4.748403 4.067475 2.419849 2.761960 4.099328 22 C 3.525700 2.778376 1.395856 2.389510 3.621116 23 F 3.364821 3.023806 2.370513 3.620997 4.737561 24 F 5.551215 5.115669 3.627257 4.100844 5.438368 25 S 10.130181 9.663967 8.555218 7.282108 6.922028 26 S 9.673648 8.895162 8.004221 6.655047 5.978828 27 C 8.568995 8.007449 7.378752 6.143775 5.300451 28 C 7.310143 6.666884 6.158594 4.972831 4.016027 29 F 6.956536 5.994668 5.326752 4.036419 3.101551 30 C 6.645879 6.250606 6.067881 5.099699 4.059317 31 F 5.525742 5.056464 5.120273 4.328180 3.206169 32 C 7.378159 7.286251 7.217973 6.346743 5.363439 33 S 7.156462 7.394264 7.697593 7.100404 6.128872 34 S 6.383264 7.165970 7.363923 6.976362 6.341744 35 C 4.605320 5.472760 5.774197 5.590639 5.083682 36 C 4.062504 4.984112 5.709875 5.757307 5.198571 37 F 5.108673 5.946929 6.860462 6.893962 6.192232 38 C 2.770133 3.824047 4.769649 5.100031 4.721811 39 C 1.778579 3.023756 3.644189 4.095144 4.037173 40 C 2.770380 3.754996 3.724311 3.840468 3.873254 41 C 4.065751 4.928125 4.866685 4.670958 4.431971 42 F 5.109320 5.845788 5.411797 4.996473 4.858538 43 F 3.013106 3.820506 3.228335 3.373719 3.833873 44 F 3.013453 3.957626 5.297856 5.810191 5.404360 45 C 8.615018 8.518467 8.270638 7.286209 6.367085 46 C 9.141241 8.830813 8.341761 7.202197 6.341659 47 F 10.400636 10.121847 9.547267 8.372987 7.574772 48 F 9.495511 9.592523 9.427144 8.511748 7.616043 49 Cl 7.129666 5.238553 4.229918 3.632062 3.924080 6 7 8 9 10 6 C 0.000000 7 F 1.337289 0.000000 8 C 1.392495 2.367629 0.000000 9 S 2.765458 3.007339 1.776705 0.000000 10 S 3.762837 3.823037 3.021561 2.118979 0.000000 11 C 3.741304 3.238701 3.647034 3.020682 1.778751 12 C 4.421542 3.577488 4.444526 3.513737 2.778062 13 F 4.936346 4.175945 4.708753 3.352614 3.021805 14 C 5.084008 4.002506 5.424090 4.731581 4.069402 15 C 5.191940 4.142729 5.755337 5.448474 4.605479 16 C 4.614499 3.838681 5.152881 5.130860 4.059416 17 C 3.860340 3.381099 4.098793 4.027989 2.762204 18 F 3.888588 3.832612 4.038406 4.352063 2.998599 19 F 5.236368 4.587791 5.922439 6.195401 5.101460 20 F 6.040086 4.860969 6.385983 5.529165 5.114740 21 C 2.389397 3.620481 1.396592 2.767298 3.828086 22 C 2.761050 4.098050 2.419492 4.057865 4.998014 23 F 4.100163 5.437288 3.628942 5.105369 5.962473 24 F 3.622367 4.739189 2.374168 3.011626 3.950288 25 S 6.614903 5.474660 7.359423 7.144550 6.382549 26 S 6.234963 5.027085 7.276414 7.382679 7.171053 27 C 6.050883 5.083151 7.212674 7.694860 7.385147 28 C 5.102220 4.310231 6.363414 7.120240 7.029412 29 F 4.086516 3.221269 5.399519 6.164736 6.411894 30 C 5.540886 5.043493 6.802427 7.805719 7.651134 31 F 5.065916 4.853748 6.344373 7.593675 7.658385 32 C 6.785830 6.305037 7.980741 8.940830 8.544001 33 S 7.784584 7.551930 8.934353 10.092565 9.677814 34 S 7.595674 7.577344 8.508502 9.653047 8.923648 35 C 6.373224 6.612593 7.227958 8.558827 8.046102 36 C 6.773090 7.169583 7.640992 9.143110 8.878087 37 F 7.957974 8.284422 8.893853 10.406688 10.170910 38 C 6.243064 6.867003 7.003611 8.625872 8.572401 39 C 5.159506 5.930561 5.766034 7.386222 7.339273 40 C 4.608523 5.233348 5.192900 6.639335 6.294835 41 C 5.297433 5.615394 6.020593 7.294382 6.703036 42 F 5.282877 5.396881 5.924874 6.923529 6.015592 43 F 3.846132 4.600686 4.154132 5.511853 5.096380 44 F 7.072421 7.773429 7.816874 9.517299 9.652297 45 C 7.510422 6.840828 8.659285 9.391348 8.823891 46 C 7.198710 6.325287 8.326036 8.838215 8.301427 47 F 8.235186 7.269417 9.289946 9.609057 8.931209 48 F 8.754647 8.118787 9.858677 10.570663 9.847279 49 Cl 3.429494 3.569928 3.885195 4.561274 6.428594 11 12 13 14 15 11 C 0.000000 12 C 1.395311 0.000000 13 F 2.369003 1.338633 0.000000 14 C 2.421707 1.384375 2.342714 0.000000 15 C 2.826860 2.420253 3.628172 1.395946 0.000000 16 C 2.421374 2.760924 4.099307 2.390034 1.395123 17 C 1.395189 2.389547 3.620432 2.763862 2.422849 18 F 2.371500 3.621758 4.737900 4.101382 3.628592 19 F 3.628493 4.099561 5.438080 3.622527 2.371105 20 F 3.626893 2.340335 2.666919 1.337725 2.372363 21 C 4.780394 5.721060 5.954658 6.746894 7.004251 22 C 5.733368 6.720449 7.105751 7.596550 7.654925 23 F 6.885557 7.933866 8.273257 8.863849 8.912323 24 F 5.297100 6.240696 6.280027 7.419337 7.810916 25 S 4.604317 4.061828 5.107886 2.769591 1.778224 26 S 5.479004 4.980365 5.936027 3.815626 3.025638 27 C 5.795005 5.718578 6.862067 4.771758 3.654658 28 C 5.643120 5.791193 6.917520 5.123411 4.128472 29 F 5.155014 5.248164 6.228766 4.758473 4.083439 30 C 6.424466 6.805508 7.982070 6.263781 5.186647 31 F 6.685914 7.219068 8.324660 6.900908 5.969795 32 C 7.258760 7.658188 8.905578 7.011851 5.778269 33 S 8.577877 9.151332 10.411414 8.626221 7.387991 34 S 8.037745 8.861173 10.152872 8.548438 7.314528 35 C 7.426658 8.391675 9.598302 8.320737 7.264809 36 C 8.401452 9.378336 10.520176 9.371450 8.390396 37 F 9.609775 10.522371 11.687948 10.409209 9.359626 38 C 8.337927 9.378802 10.414259 9.548565 8.728211 39 C 7.282391 8.397977 9.364954 8.728656 8.042646 40 C 6.120801 7.271667 8.309568 7.582811 6.852239 41 C 6.202289 7.264582 8.435654 7.350531 6.408080 42 F 5.348743 6.394566 7.626402 6.424350 5.420841 43 F 5.164576 6.409924 7.355245 6.924301 6.380894 44 F 9.502129 10.522488 11.503047 10.713979 9.936161 45 C 7.360402 7.587058 8.848038 6.741633 5.428933 46 C 6.700242 6.702418 7.910546 5.707393 4.439701 47 F 7.240870 7.076864 8.242823 5.928498 4.684013 48 F 8.383450 8.625993 9.908787 7.741281 6.381501 49 Cl 6.446658 6.523331 6.514353 7.018263 7.446236 16 17 18 19 20 16 C 0.000000 17 C 1.386766 0.000000 18 F 2.343168 1.337872 0.000000 19 F 1.338941 2.343762 2.668435 0.000000 20 F 3.622220 4.101230 5.438901 4.740714 0.000000 21 C 6.250670 5.116851 4.740840 6.875720 7.751304 22 C 6.797891 5.792033 5.238813 7.197823 8.639398 23 F 7.988005 6.932072 6.238113 8.320048 9.925958 24 F 7.071435 5.815000 5.411769 7.774490 8.392965 25 S 2.769684 4.064989 5.108715 3.011602 3.013197 26 S 3.770646 4.943312 5.867456 3.842915 3.935501 27 C 3.753606 4.897775 5.452198 3.267784 5.286128 28 C 3.901739 4.738239 5.077736 3.445788 5.813621 29 F 3.948690 4.517808 4.956895 3.911211 5.416788 30 C 4.662331 5.361851 5.366193 3.911087 7.075469 31 F 5.302914 5.702529 5.509496 4.677982 7.786604 32 C 5.224257 6.060319 5.979614 4.194434 7.812456 33 S 6.654713 7.318722 6.960973 5.530678 9.508209 34 S 6.279408 6.697023 6.021898 5.081561 9.622377 35 C 6.113576 6.205400 5.366566 5.158504 9.478307 36 C 7.274414 7.277338 6.420727 6.413106 10.507948 37 F 8.314213 8.449737 7.652350 7.359899 11.490690 38 C 7.592290 7.370282 6.457229 6.933388 10.706814 39 C 6.861848 6.428249 5.455145 6.390154 9.929871 40 C 5.604455 5.169256 4.142656 5.115994 8.828680 41 C 5.158738 5.031055 4.083688 4.378315 8.577618 42 F 4.115372 4.066951 3.140469 3.258402 7.674363 43 F 5.114896 4.387124 3.284488 4.907838 8.204045 44 F 8.844201 8.603137 7.711196 8.218101 11.838085 45 C 5.092023 6.166269 6.281314 4.022050 7.412478 46 C 4.418201 5.644050 6.048336 3.583985 6.227492 47 F 4.910008 6.249512 6.782281 4.151503 6.258434 48 F 6.035462 7.135001 7.176382 4.860800 8.383640 49 Cl 7.375598 6.894017 7.226797 8.090248 7.437745 21 22 23 24 25 21 C 0.000000 22 C 1.383128 0.000000 23 F 2.343116 1.339356 0.000000 24 F 1.339209 2.340810 2.668679 0.000000 25 S 8.611387 9.138492 10.408635 9.501292 0.000000 26 S 8.519040 8.833646 10.131537 9.597954 2.118881 27 C 8.280065 8.352894 9.568481 9.445299 3.023205 28 C 7.316341 7.231203 8.410715 8.551476 4.044330 29 F 6.409553 6.379824 7.616254 7.664815 4.375463 30 C 7.544003 7.232453 8.280499 8.799936 5.150094 31 F 6.896528 6.380291 7.334291 8.185909 6.221980 32 C 8.679102 8.348161 9.326996 9.891606 5.462131 33 S 9.405552 8.856855 9.644500 10.598076 7.160884 34 S 8.816710 8.301355 8.956329 9.858239 7.414388 35 C 7.356385 6.702247 7.267735 8.397576 7.735590 36 C 7.591474 6.712386 7.107622 8.645264 8.888011 37 F 8.855998 7.924299 8.275115 9.929906 9.664977 38 C 6.751521 5.722190 5.961626 7.764080 9.442654 39 C 5.436095 4.450935 4.716122 6.403330 8.984843 40 C 5.087116 4.417276 4.935882 6.050513 7.840829 41 C 6.156470 5.639820 6.273004 7.146051 7.153730 42 F 6.261974 6.035692 6.800136 7.180709 6.180897 43 F 4.011100 3.575834 4.173511 4.873653 7.617467 44 F 7.430230 6.249976 6.294085 8.410717 10.629112 45 C 9.492870 9.324264 10.371765 10.661649 4.733410 46 C 9.320030 9.329100 10.481784 10.465437 3.507384 47 F 10.352439 10.468761 11.645039 11.441800 3.328585 48 F 10.649975 10.459992 11.453209 11.784699 5.524838 49 Cl 4.435123 4.580967 5.561478 5.332686 8.555462 26 27 28 29 30 26 S 0.000000 27 C 1.778695 0.000000 28 C 2.760801 1.395470 0.000000 29 F 2.996451 2.371445 1.337072 0.000000 30 C 4.058338 2.421346 1.387089 2.342931 0.000000 31 F 5.100139 3.628570 2.343983 2.668688 1.338809 32 C 4.605105 2.826744 2.423259 3.628241 1.394969 33 S 6.381588 4.603867 4.066097 5.109679 2.770857 34 S 7.178438 5.481277 4.948371 5.875909 3.775095 35 C 7.395593 5.799795 4.905481 5.464938 3.760160 36 C 8.324442 6.719594 5.667341 6.076499 4.440741 37 F 8.968128 7.275986 6.289290 6.825721 4.949687 38 C 8.844250 7.376243 6.185337 6.306652 5.108941 39 C 8.549715 7.258390 6.061253 5.986614 5.223221 40 C 7.644000 6.409518 5.346885 5.356772 4.646481 41 C 7.023891 5.629002 4.724685 5.070354 3.886537 42 F 6.385295 5.117067 4.479929 4.925965 3.912116 43 F 7.634417 6.653859 5.669310 5.479936 5.272087 44 F 9.878727 8.411007 7.166348 7.214663 6.063753 45 C 4.069470 2.421180 2.764133 4.100872 2.389923 46 C 2.778732 1.395263 2.390360 3.621834 2.761418 47 F 3.023627 2.369063 3.621076 4.737916 4.099632 48 F 5.115427 3.626561 4.101717 5.438608 3.622277 49 Cl 7.576792 7.770196 6.824801 5.508560 7.423209 31 32 33 34 35 31 F 0.000000 32 C 2.370568 0.000000 33 S 3.013444 1.778003 0.000000 34 S 3.852070 3.025482 2.119151 0.000000 35 C 3.281264 3.655311 3.024556 1.778623 0.000000 36 C 3.614393 4.454507 3.520338 2.778645 1.395411 37 F 4.197861 4.715427 3.357372 3.022548 2.368886 38 C 4.046292 5.438452 4.741241 4.069794 2.421874 39 C 4.198729 5.773495 5.459827 4.605787 2.827391 40 C 3.900588 5.170259 5.140501 4.059048 2.421575 41 C 3.437217 4.111579 4.034130 2.761673 1.395252 42 F 3.884715 4.048940 4.355802 2.997621 2.371384 43 F 4.652967 5.942201 6.205788 5.099957 3.628015 44 F 4.896173 6.400617 5.539611 5.115327 3.627034 45 C 3.622206 1.396181 2.768255 3.811469 4.769135 46 C 4.099939 2.420818 4.061011 4.979027 5.719222 47 F 5.438285 3.628627 5.106424 5.932709 6.860781 48 F 4.740478 2.372666 3.010892 3.925305 5.278184 49 Cl 6.835719 8.815173 9.844949 10.215247 8.990462 36 37 38 39 40 36 C 0.000000 37 F 1.338695 0.000000 38 C 1.384382 2.342970 0.000000 39 C 2.420477 3.628515 1.395991 0.000000 40 C 2.760889 4.099331 2.389935 1.395293 0.000000 41 C 2.389460 3.620304 2.763742 2.423104 1.386783 42 F 3.621593 4.737657 4.101160 3.628699 2.343048 43 F 4.099283 5.437862 3.622629 2.371600 1.338713 44 F 2.340308 2.667203 1.337759 2.372308 3.622172 45 C 5.718076 5.954378 6.748464 7.005538 6.246041 46 C 6.716756 7.106407 7.597911 7.654675 6.789140 47 F 7.922079 8.268590 8.856727 8.901018 7.965522 48 F 6.231254 6.275429 7.413475 7.802869 7.056494 49 Cl 9.057375 10.013525 8.380120 7.543589 7.458420 41 42 43 44 45 41 C 0.000000 42 F 1.337768 0.000000 43 F 2.342955 2.667157 0.000000 44 F 4.101145 5.438718 4.741098 0.000000 45 C 5.105099 4.721472 6.871404 7.757649 0.000000 46 C 5.774920 5.210350 7.188300 8.647397 1.384375 47 F 6.901152 6.192510 8.294299 9.927652 2.342814 48 F 5.793731 5.382139 7.758212 8.392887 1.337948 49 Cl 8.202955 8.417058 6.960281 8.802347 9.555308 46 47 48 49 46 C 0.000000 47 F 1.338464 0.000000 48 F 2.340258 2.666908 0.000000 49 Cl 9.099885 10.105787 10.886210 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.036628 4.913003 -0.445816 2 16 0 -1.714902 4.093371 1.388349 3 6 0 -2.527745 2.613295 0.830762 4 6 0 -2.026755 1.359631 1.177654 5 9 0 -0.914185 1.256952 1.913201 6 6 0 -2.675125 0.198458 0.788587 7 9 0 -2.154159 -0.978419 1.151762 8 6 0 -3.837789 0.245747 0.023722 9 16 0 -4.718589 -1.238668 -0.397449 10 16 0 -3.775840 -1.781690 -2.215807 11 6 0 -2.341063 -2.646557 -1.617997 12 6 0 -2.447171 -3.863345 -0.943415 13 9 0 -3.651442 -4.401080 -0.714265 14 6 0 -1.323152 -4.532634 -0.490506 15 6 0 -0.043417 -4.019314 -0.708327 16 6 0 0.064300 -2.807649 -1.391431 17 6 0 -1.062625 -2.131084 -1.833493 18 9 0 -0.901683 -0.965601 -2.470399 19 9 0 1.267454 -2.266334 -1.619820 20 9 0 -1.486576 -5.690077 0.159977 21 6 0 -4.337308 1.501380 -0.328892 22 6 0 -3.699092 2.660757 0.073063 23 9 0 -4.222039 3.841212 -0.283202 24 9 0 -5.451578 1.605217 -1.064487 25 16 0 1.403778 -4.915611 -0.194164 26 16 0 1.750484 -4.091999 1.727063 27 6 0 2.655065 -2.616151 1.317965 28 6 0 2.116412 -1.358790 1.594070 29 9 0 0.900294 -1.248330 2.138695 30 6 0 2.826437 -0.200882 1.312769 31 9 0 2.264351 0.980518 1.596957 32 6 0 4.095361 -0.254558 0.735805 33 16 0 5.033247 1.225359 0.433295 34 16 0 4.395172 1.737413 -1.521561 35 6 0 2.884551 2.612484 -1.181304 36 6 0 2.881557 3.842537 -0.522416 37 9 0 4.033369 4.384367 -0.107867 38 6 0 1.700584 4.522012 -0.277201 39 6 0 0.472976 4.006729 -0.697024 40 6 0 0.475868 2.781610 -1.364796 41 6 0 1.657738 2.094495 -1.597653 42 9 0 1.600401 0.917048 -2.230072 43 9 0 -0.673267 2.238460 -1.785067 44 9 0 1.758255 5.692728 0.367545 45 6 0 4.629997 -1.513286 0.454573 46 6 0 3.927488 -2.669517 0.748009 47 9 0 4.487960 -3.851764 0.465781 48 9 0 5.840913 -1.625107 -0.103354 49 17 0 -4.121925 0.175340 3.897873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513837 0.0488659 0.0306519 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9781.6366504178 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9781.4612520246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.81D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999857 0.000487 0.000643 0.016917 Ang= 1.94 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81494832. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 5187. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3826 2693. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 5187. Iteration 1 A^-1*A deviation from orthogonality is 6.73D-15 for 3998 3927. Error on total polarization charges = 0.03223 SCF Done: E(RB3LYP) = -6158.91713196 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210831 -0.000213373 -0.000339003 2 16 0.000079909 0.000359359 0.000122716 3 6 -0.000151475 -0.000288241 0.000488153 4 6 0.000385963 -0.000022095 0.000443058 5 9 -0.000106590 0.000032434 -0.000051850 6 6 -0.000946263 -0.000314697 -0.000006467 7 9 -0.000159786 -0.000058744 -0.000485581 8 6 0.000769292 0.000861010 0.000137089 9 16 0.000254576 -0.000381314 0.000514539 10 16 -0.000401706 0.000120010 -0.000744191 11 6 0.000225677 -0.000055421 -0.000231943 12 6 -0.000235438 -0.000037825 0.000199684 13 9 0.000001820 0.000040319 -0.000021272 14 6 0.000561413 0.000134391 -0.000085191 15 6 -0.000714301 -0.000213023 0.000006649 16 6 0.000216985 0.000059153 0.000052463 17 6 -0.000046747 0.000034791 0.000267560 18 9 0.000027237 0.000014619 -0.000128080 19 9 -0.000093365 -0.000025968 -0.000038789 20 9 -0.000184250 0.000075322 0.000074175 21 6 -0.000251561 -0.000479919 -0.000139638 22 6 -0.000299344 0.000553081 0.000315556 23 9 0.000475343 -0.000293371 -0.000238261 24 9 0.000126936 0.000228461 0.000016183 25 16 0.000236380 0.000375318 -0.000624938 26 16 0.000131286 -0.000278904 0.000426828 27 6 0.000199728 0.000509225 0.000443534 28 6 -0.000184776 -0.000411915 -0.000115598 29 9 -0.000110108 0.000159992 0.000053810 30 6 0.000286807 0.000021709 0.000153575 31 9 -0.000129784 0.000035881 -0.000071100 32 6 -0.000226020 -0.000501379 -0.000215163 33 16 -0.000016438 0.000106083 0.000615881 34 16 0.000287281 0.000046905 -0.000574546 35 6 -0.000280015 0.000070533 -0.000072137 36 6 0.000208139 -0.000090810 0.000010472 37 9 -0.000037712 -0.000023165 0.000083078 38 6 -0.000426495 -0.000064519 -0.000225982 39 6 0.000510318 0.000308204 -0.000114415 40 6 -0.000190149 -0.000257982 0.000018196 41 6 0.000078571 0.000055691 0.000210703 42 9 -0.000070381 0.000016926 -0.000035541 43 9 0.000123565 0.000081644 -0.000090709 44 9 0.000121609 -0.000114217 0.000124250 45 6 -0.000151969 0.000580471 0.000054712 46 6 0.000233748 -0.000551018 -0.000353088 47 9 -0.000207379 0.000029407 0.000100598 48 9 -0.000039775 -0.000120190 0.000029017 49 17 0.000330076 -0.000112848 0.000041004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946263 RMS 0.000289970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813848 RMS 0.000166541 Search for a local minimum. Step number 13 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.31D-04 DEPred=-7.88D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 3.5907D+00 2.1138D-01 Trust test= 1.66D+00 RLast= 7.05D-02 DXMaxT set to 2.14D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.00849 0.00875 0.00903 0.01187 Eigenvalues --- 0.01344 0.01504 0.01622 0.01717 0.01949 Eigenvalues --- 0.01998 0.02021 0.02048 0.02088 0.02108 Eigenvalues --- 0.02146 0.02180 0.02211 0.02268 0.02312 Eigenvalues --- 0.02327 0.02331 0.02344 0.02349 0.02371 Eigenvalues --- 0.02382 0.02398 0.02405 0.02414 0.02422 Eigenvalues --- 0.02431 0.02436 0.02447 0.02450 0.02457 Eigenvalues --- 0.02486 0.02504 0.02548 0.02620 0.02639 Eigenvalues --- 0.03092 0.03385 0.03910 0.07409 0.09273 Eigenvalues --- 0.09902 0.12349 0.12490 0.15444 0.17041 Eigenvalues --- 0.17566 0.20949 0.24690 0.24920 0.24969 Eigenvalues --- 0.24976 0.24985 0.24987 0.24992 0.24994 Eigenvalues --- 0.24995 0.24995 0.24996 0.24997 0.24997 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 0.25069 0.25194 0.25340 0.25395 Eigenvalues --- 0.25760 0.26561 0.27322 0.27630 0.28102 Eigenvalues --- 0.28346 0.29020 0.29278 0.29671 0.29772 Eigenvalues --- 0.29847 0.30039 0.30130 0.30498 0.31283 Eigenvalues --- 0.37709 0.43293 0.43582 0.44043 0.44219 Eigenvalues --- 0.44652 0.44818 0.45109 0.45549 0.46881 Eigenvalues --- 0.47773 0.48038 0.48283 0.48470 0.49099 Eigenvalues --- 0.49263 0.49875 0.49981 0.50156 0.50321 Eigenvalues --- 0.50743 0.50872 0.51043 0.52377 0.52970 Eigenvalues --- 0.54022 0.54286 0.54785 0.55010 0.55639 Eigenvalues --- 0.56459 0.56481 0.56583 0.56824 0.56978 Eigenvalues --- 0.57112 0.57831 0.58107 0.58466 0.59871 Eigenvalues --- 0.60462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-7.24628756D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15502 0.31391 -0.35956 -0.11880 -0.02427 RFO-DIIS coefs: 0.02530 0.00839 Iteration 1 RMS(Cart)= 0.01183129 RMS(Int)= 0.00003038 Iteration 2 RMS(Cart)= 0.00005867 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00694 0.00050 0.00103 0.00051 0.00154 4.00848 R2 3.36103 -0.00009 0.00166 -0.00053 0.00113 3.36215 R3 3.36044 -0.00021 0.00075 -0.00071 0.00004 3.36049 R4 2.63412 -0.00004 -0.00061 0.00005 -0.00056 2.63356 R5 2.63779 0.00024 0.00018 0.00025 0.00043 2.63821 R6 2.52785 0.00003 -0.00028 0.00014 -0.00013 2.52771 R7 2.61853 0.00013 0.00040 0.00018 0.00058 2.61912 R8 2.52711 0.00002 0.00083 -0.00005 0.00078 2.52789 R9 2.63143 0.00061 -0.00163 0.00155 -0.00008 2.63135 R10 6.48080 0.00009 0.01515 0.00559 0.02074 6.50154 R11 3.35749 -0.00018 0.00039 -0.00036 0.00003 3.35751 R12 2.63918 -0.00005 0.00052 -0.00032 0.00020 2.63937 R13 4.00429 0.00081 0.00220 0.00159 0.00380 4.00809 R14 3.36135 0.00001 -0.00024 -0.00004 -0.00028 3.36107 R15 2.63676 0.00019 -0.00031 0.00035 0.00004 2.63679 R16 2.63653 -0.00003 0.00014 -0.00014 -0.00000 2.63652 R17 2.52965 0.00003 0.00002 0.00004 0.00006 2.52971 R18 2.61609 -0.00009 0.00031 -0.00024 0.00007 2.61616 R19 2.63796 0.00026 -0.00058 0.00055 -0.00003 2.63792 R20 2.52793 0.00019 -0.00073 0.00045 -0.00028 2.52766 R21 2.63640 0.00005 -0.00024 0.00003 -0.00021 2.63619 R22 3.36036 -0.00025 0.00123 -0.00110 0.00012 3.36048 R23 2.62061 0.00004 0.00022 -0.00008 0.00014 2.62075 R24 2.53023 0.00006 -0.00067 0.00021 -0.00046 2.52977 R25 2.52821 0.00007 -0.00002 0.00013 0.00011 2.52832 R26 2.61373 -0.00003 -0.00024 -0.00007 -0.00031 2.61342 R27 2.53074 0.00021 -0.00057 0.00042 -0.00015 2.53059 R28 2.53102 0.00058 -0.00130 0.00112 -0.00018 2.53083 R29 4.00410 0.00069 0.00155 0.00080 0.00235 4.00646 R30 3.36125 0.00003 0.00097 -0.00008 0.00089 3.36214 R31 2.63706 -0.00016 0.00008 -0.00023 -0.00015 2.63691 R32 2.63666 0.00038 -0.00077 0.00086 0.00009 2.63675 R33 2.52670 0.00005 -0.00048 0.00021 -0.00027 2.52643 R34 2.62122 -0.00000 0.00006 0.00001 0.00006 2.62128 R35 2.52998 -0.00015 0.00020 -0.00019 0.00001 2.52999 R36 2.63611 0.00013 -0.00029 0.00025 -0.00004 2.63607 R37 3.35994 -0.00011 0.00044 -0.00061 -0.00017 3.35977 R38 2.63840 0.00019 -0.00041 0.00036 -0.00005 2.63835 R39 4.00462 0.00058 0.00256 0.00060 0.00316 4.00777 R40 3.36111 -0.00004 0.00004 -0.00010 -0.00006 3.36105 R41 2.63694 0.00015 -0.00052 0.00032 -0.00020 2.63675 R42 2.63664 0.00004 0.00014 0.00008 0.00022 2.63686 R43 2.52977 0.00005 -0.00004 0.00007 0.00003 2.52979 R44 2.61610 -0.00007 0.00049 -0.00019 0.00030 2.61640 R45 2.63804 0.00026 -0.00085 0.00054 -0.00032 2.63772 R46 2.52800 0.00021 -0.00078 0.00048 -0.00030 2.52769 R47 2.63672 -0.00000 0.00009 -0.00003 0.00006 2.63678 R48 2.62064 0.00004 0.00001 0.00003 0.00003 2.62068 R49 2.52980 0.00013 -0.00071 0.00030 -0.00041 2.52939 R50 2.52802 0.00007 0.00001 0.00009 0.00010 2.52811 R51 2.61609 -0.00017 0.00076 -0.00047 0.00029 2.61638 R52 2.52836 0.00008 -0.00047 0.00021 -0.00026 2.52809 R53 2.52933 0.00017 -0.00091 0.00045 -0.00047 2.52887 A1 1.76880 0.00030 -0.00091 0.00146 0.00055 1.76936 A2 1.76880 0.00017 -0.00021 0.00094 0.00071 1.76951 A3 2.10163 0.00016 -0.00115 0.00113 -0.00003 2.10159 A4 2.12408 -0.00016 -0.00003 -0.00070 -0.00073 2.12335 A5 2.05700 0.00000 0.00113 -0.00027 0.00086 2.05786 A6 2.09995 0.00013 0.00055 0.00048 0.00102 2.10097 A7 2.11253 -0.00001 -0.00077 0.00015 -0.00060 2.11193 A8 2.07058 -0.00012 0.00021 -0.00058 -0.00038 2.07020 A9 2.07023 0.00011 -0.00032 0.00011 -0.00025 2.06999 A10 2.11350 -0.00003 0.00013 -0.00005 0.00006 2.11355 A11 1.51926 -0.00038 -0.00186 -0.00343 -0.00528 1.51398 A12 2.09940 -0.00008 0.00020 -0.00003 0.00012 2.09952 A13 1.48288 0.00059 0.00859 0.00467 0.01325 1.49613 A14 1.71730 -0.00018 0.00002 -0.00319 -0.00317 1.71413 A15 2.11269 -0.00016 -0.00059 -0.00017 -0.00077 2.11193 A16 2.05765 -0.00008 0.00052 -0.00038 0.00015 2.05780 A17 2.11063 0.00025 -0.00009 0.00073 0.00064 2.11127 A18 1.76906 0.00063 -0.00389 0.00363 -0.00030 1.76876 A19 1.76712 -0.00000 -0.00165 0.00039 -0.00127 1.76586 A20 2.12369 0.00010 -0.00079 0.00048 -0.00030 2.12339 A21 2.10316 -0.00000 0.00046 -0.00015 0.00032 2.10347 A22 2.05618 -0.00010 0.00030 -0.00030 -0.00001 2.05617 A23 2.09611 -0.00001 0.00001 0.00001 0.00002 2.09613 A24 2.11534 0.00002 0.00012 0.00001 0.00012 2.11546 A25 2.07171 -0.00001 -0.00013 -0.00001 -0.00014 2.07157 A26 2.11240 0.00010 -0.00082 0.00040 -0.00041 2.11199 A27 2.06940 0.00006 0.00029 0.00009 0.00038 2.06978 A28 2.10138 -0.00016 0.00053 -0.00049 0.00004 2.10141 A29 2.05618 -0.00018 0.00126 -0.00068 0.00058 2.05676 A30 2.11254 0.00013 -0.00082 0.00075 -0.00007 2.11246 A31 2.11355 0.00005 -0.00057 -0.00001 -0.00060 2.11296 A32 2.11421 0.00007 -0.00073 0.00035 -0.00038 2.11382 A33 2.09905 -0.00011 0.00034 -0.00045 -0.00011 2.09893 A34 2.06986 0.00004 0.00039 0.00011 0.00050 2.07036 A35 2.11197 0.00009 -0.00011 0.00022 0.00011 2.11207 A36 2.10090 -0.00008 0.00010 -0.00019 -0.00009 2.10080 A37 2.07032 -0.00001 0.00001 -0.00003 -0.00001 2.07030 A38 2.11205 0.00004 -0.00009 0.00019 0.00009 2.11214 A39 2.10132 -0.00012 -0.00021 -0.00047 -0.00068 2.10064 A40 2.06981 0.00008 0.00031 0.00028 0.00059 2.07040 A41 2.11351 0.00008 -0.00090 0.00037 -0.00053 2.11298 A42 2.09671 -0.00015 0.00030 -0.00059 -0.00029 2.09642 A43 2.07295 0.00007 0.00062 0.00020 0.00081 2.07376 A44 1.77156 0.00016 0.00043 -0.00012 0.00032 1.77187 A45 1.76929 0.00051 -0.00246 0.00154 -0.00089 1.76840 A46 2.10111 -0.00002 0.00045 -0.00005 0.00039 2.10150 A47 2.12470 0.00024 -0.00169 0.00099 -0.00069 2.12400 A48 2.05704 -0.00022 0.00125 -0.00093 0.00032 2.05736 A49 2.10147 -0.00035 0.00087 -0.00118 -0.00031 2.10116 A50 2.11116 0.00021 -0.00091 0.00076 -0.00015 2.11101 A51 2.07056 0.00014 0.00004 0.00043 0.00046 2.07102 A52 2.06994 0.00003 0.00006 0.00015 0.00021 2.07015 A53 2.11459 -0.00001 0.00004 -0.00008 -0.00004 2.11455 A54 2.09862 -0.00002 -0.00010 -0.00008 -0.00018 2.09844 A55 2.11551 -0.00028 0.00083 -0.00137 -0.00055 2.11496 A56 2.05593 -0.00013 0.00057 -0.00036 0.00021 2.05615 A57 2.11080 0.00041 -0.00145 0.00178 0.00034 2.11114 A58 1.77138 0.00008 0.00019 -0.00066 -0.00047 1.77091 A59 1.77025 0.00005 -0.00087 -0.00084 -0.00172 1.76854 A60 2.12450 -0.00002 -0.00152 0.00002 -0.00149 2.12302 A61 2.10255 0.00010 0.00107 0.00029 0.00135 2.10390 A62 2.05587 -0.00008 0.00049 -0.00033 0.00016 2.05602 A63 2.09573 0.00001 0.00010 0.00007 0.00017 2.09590 A64 2.11545 -0.00000 0.00012 0.00000 0.00012 2.11557 A65 2.07199 -0.00001 -0.00023 -0.00008 -0.00030 2.07169 A66 2.11266 0.00012 -0.00096 0.00053 -0.00043 2.11223 A67 2.06931 -0.00003 0.00044 -0.00023 0.00021 2.06952 A68 2.10120 -0.00009 0.00052 -0.00029 0.00023 2.10143 A69 2.11278 0.00009 -0.00104 0.00027 -0.00076 2.11201 A70 2.11386 0.00010 -0.00033 0.00059 0.00025 2.11410 A71 2.05579 -0.00019 0.00135 -0.00081 0.00054 2.05633 A72 2.11434 0.00010 -0.00071 0.00050 -0.00022 2.11412 A73 2.09984 -0.00013 0.00030 -0.00055 -0.00026 2.09959 A74 2.06896 0.00003 0.00040 0.00007 0.00047 2.06943 A75 2.11216 0.00005 -0.00029 0.00011 -0.00017 2.11199 A76 2.10077 -0.00008 0.00008 -0.00022 -0.00014 2.10063 A77 2.07025 0.00003 0.00020 0.00011 0.00031 2.07056 A78 2.11293 0.00005 -0.00025 0.00015 -0.00011 2.11282 A79 2.10124 -0.00011 0.00047 -0.00040 0.00007 2.10131 A80 2.06901 0.00005 -0.00021 0.00024 0.00004 2.06905 A81 2.11463 0.00009 -0.00070 0.00047 -0.00024 2.11439 A82 2.09647 -0.00008 0.00053 -0.00036 0.00017 2.09664 A83 2.07206 -0.00001 0.00016 -0.00008 0.00008 2.07214 D1 -1.44656 0.00008 -0.00288 -0.00242 -0.00528 -1.45184 D2 -1.64512 0.00014 0.00039 0.00477 0.00516 -1.63995 D3 1.53933 0.00011 0.00102 0.00351 0.00453 1.54385 D4 1.99545 -0.00022 -0.00291 -0.00660 -0.00951 1.98594 D5 -1.18017 -0.00007 -0.00480 -0.00106 -0.00585 -1.18601 D6 -0.02198 0.00011 -0.00242 0.00436 0.00195 -0.02003 D7 3.10293 0.00025 -0.00297 0.00763 0.00468 3.10760 D8 -3.13083 -0.00003 -0.00059 -0.00096 -0.00155 -3.13238 D9 -0.00592 0.00011 -0.00113 0.00231 0.00117 -0.00475 D10 -3.11623 -0.00016 0.00389 -0.00747 -0.00359 -3.11982 D11 0.03068 -0.00005 0.00192 -0.00238 -0.00045 0.03023 D12 -0.00783 -0.00001 0.00202 -0.00204 -0.00002 -0.00786 D13 3.13908 0.00010 0.00005 0.00305 0.00311 -3.14099 D14 -3.13788 -0.00021 -0.00664 0.00002 -0.00662 3.13870 D15 0.01511 -0.00020 0.00113 -0.00235 -0.00122 0.01389 D16 -1.69573 0.00024 0.00221 0.00345 0.00566 -1.69007 D17 -0.01269 -0.00008 -0.00718 0.00325 -0.00392 -0.01661 D18 3.14029 -0.00006 0.00060 0.00087 0.00147 -3.14142 D19 1.42945 0.00038 0.00168 0.00667 0.00835 1.43780 D20 -3.08100 0.00010 0.00070 -0.00099 -0.00030 -3.08130 D21 -0.01014 0.00018 -0.00190 0.00199 0.00009 -0.01005 D22 0.07218 0.00011 0.00859 -0.00340 0.00519 0.07736 D23 -3.14015 0.00020 0.00599 -0.00043 0.00557 -3.13457 D24 -1.48202 -0.00047 -0.00145 -0.00698 -0.00844 -1.49046 D25 1.58885 -0.00038 -0.00404 -0.00401 -0.00806 1.58079 D26 -1.55840 0.00006 0.00012 0.00083 0.00096 -1.55744 D27 1.65607 -0.00002 0.00276 -0.00219 0.00058 1.65665 D28 -0.00362 -0.00009 0.00277 -0.00171 0.00106 -0.00256 D29 3.14056 -0.00001 0.00045 0.00066 0.00111 -3.14152 D30 3.06733 -0.00002 0.00016 0.00122 0.00138 3.06872 D31 -0.07167 0.00006 -0.00216 0.00359 0.00143 -0.07024 D32 1.45433 -0.00009 -0.00183 0.00218 0.00034 1.45467 D33 1.16736 0.00004 0.00320 0.00120 0.00441 1.17177 D34 -1.99332 0.00003 0.00187 0.00263 0.00451 -1.98881 D35 -0.01632 0.00001 -0.00375 0.00202 -0.00173 -0.01804 D36 3.13367 -0.00005 -0.00307 0.00087 -0.00220 3.13147 D37 -3.13932 0.00002 -0.00246 0.00063 -0.00183 -3.14115 D38 0.01067 -0.00005 -0.00178 -0.00052 -0.00230 0.00836 D39 -3.12280 0.00004 0.00368 -0.00141 0.00227 -3.12052 D40 0.02278 -0.00005 0.00398 -0.00299 0.00100 0.02378 D41 0.00043 0.00003 0.00239 -0.00003 0.00237 0.00280 D42 -3.13717 -0.00006 0.00269 -0.00160 0.00109 -3.13608 D43 -0.01364 0.00002 0.00007 0.00046 0.00053 -0.01311 D44 3.13186 0.00006 -0.00069 0.00087 0.00018 3.13204 D45 3.13623 -0.00004 0.00073 -0.00067 0.00007 3.13630 D46 -0.00145 -0.00001 -0.00002 -0.00026 -0.00029 -0.00174 D47 0.00508 0.00002 0.00106 0.00014 0.00120 0.00628 D48 -3.09109 0.00003 0.00492 -0.00143 0.00348 -3.08760 D49 -3.14050 -0.00001 0.00184 -0.00027 0.00157 -3.13893 D50 0.04652 -0.00001 0.00569 -0.00185 0.00384 0.05037 D51 0.00601 -0.00004 -0.00045 -0.00069 -0.00114 0.00486 D52 3.13424 0.00004 -0.00150 0.00081 -0.00069 3.13354 D53 3.10215 -0.00004 -0.00431 0.00091 -0.00341 3.09874 D54 -0.05281 0.00004 -0.00536 0.00241 -0.00296 -0.05577 D55 -1.62875 0.00010 0.00275 0.00192 0.00469 -1.62406 D56 1.55976 0.00011 0.00670 0.00031 0.00702 1.56678 D57 -0.00883 0.00001 -0.00130 0.00064 -0.00066 -0.00949 D58 3.12885 0.00010 -0.00160 0.00219 0.00059 3.12944 D59 -3.13728 -0.00007 -0.00027 -0.00083 -0.00110 -3.13838 D60 0.00040 0.00002 -0.00057 0.00072 0.00015 0.00055 D61 0.01273 0.00000 -0.00291 0.00180 -0.00111 0.01163 D62 -3.13411 -0.00010 -0.00098 -0.00323 -0.00420 -3.13832 D63 -3.13140 -0.00007 -0.00064 -0.00053 -0.00116 -3.13256 D64 0.00494 -0.00018 0.00130 -0.00556 -0.00426 0.00069 D65 -1.45588 -0.00016 0.00056 -0.00306 -0.00249 -1.45837 D66 2.01932 -0.00010 0.00424 -0.00797 -0.00372 2.01560 D67 -1.15109 -0.00011 0.00458 -0.00756 -0.00297 -1.15406 D68 -0.02914 0.00001 -0.00047 0.00118 0.00071 -0.02844 D69 3.11138 0.00005 -0.00060 0.00220 0.00160 3.11297 D70 3.14018 0.00002 -0.00076 0.00075 -0.00000 3.14018 D71 -0.00249 0.00006 -0.00088 0.00177 0.00089 -0.00160 D72 -3.12287 -0.00001 -0.00027 -0.00098 -0.00124 -3.12411 D73 0.02694 -0.00010 0.00205 -0.00519 -0.00314 0.02379 D74 -0.00940 -0.00002 0.00005 -0.00056 -0.00051 -0.00991 D75 3.14041 -0.00012 0.00237 -0.00478 -0.00241 3.13800 D76 3.14152 -0.00005 0.00153 -0.00238 -0.00085 3.14067 D77 0.00912 -0.00005 0.00115 -0.00172 -0.00057 0.00854 D78 -0.00113 -0.00001 0.00141 -0.00138 0.00002 -0.00110 D79 -3.13353 -0.00001 0.00103 -0.00073 0.00030 -3.13323 D80 -3.09920 -0.00001 0.00084 -0.00105 -0.00020 -3.09940 D81 -0.00375 0.00000 -0.00054 0.00040 -0.00014 -0.00389 D82 0.05173 -0.00000 0.00046 -0.00038 0.00008 0.05181 D83 -3.13600 0.00000 -0.00093 0.00107 0.00014 -3.13586 D84 -1.56495 -0.00007 -0.01780 0.00607 -0.01172 -1.57667 D85 1.62423 -0.00006 -0.01642 0.00464 -0.01178 1.61245 D86 -0.00814 0.00003 -0.00029 0.00082 0.00052 -0.00762 D87 3.13728 0.00008 -0.00149 0.00264 0.00116 3.13843 D88 3.08744 0.00002 -0.00162 0.00218 0.00056 3.08800 D89 -0.05033 0.00007 -0.00281 0.00400 0.00119 -0.04914 D90 1.45547 0.00015 0.00050 0.00219 0.00267 1.45814 D91 1.16890 0.00005 0.00289 0.00185 0.00475 1.17365 D92 -1.99775 0.00000 0.00493 0.00080 0.00573 -1.99202 D93 -0.01980 -0.00009 0.00097 -0.00245 -0.00149 -0.02129 D94 3.12800 -0.00006 0.00217 -0.00180 0.00036 3.12837 D95 -3.13698 -0.00005 -0.00103 -0.00144 -0.00246 -3.13944 D96 0.01083 -0.00002 0.00017 -0.00078 -0.00061 0.01021 D97 -3.11622 0.00008 -0.00240 0.00261 0.00020 -3.11602 D98 0.02797 0.00002 -0.00053 0.00016 -0.00038 0.02759 D99 0.00128 0.00003 -0.00048 0.00160 0.00112 0.00240 D100 -3.13772 -0.00002 0.00139 -0.00085 0.00055 -3.13717 D101 -0.01473 0.00000 0.00048 -0.00011 0.00036 -0.01437 D102 3.13296 -0.00004 -0.00065 -0.00091 -0.00156 3.13140 D103 3.13299 0.00003 0.00166 0.00053 0.00219 3.13518 D104 -0.00250 -0.00000 0.00053 -0.00026 0.00026 -0.00223 D105 -3.09407 -0.00004 -0.00013 -0.00105 -0.00119 -3.09526 D106 0.00606 -0.00000 -0.00078 0.00020 -0.00058 0.00548 D107 0.04131 -0.00000 0.00102 -0.00025 0.00077 0.04208 D108 3.14144 0.00004 0.00037 0.00101 0.00138 -3.14037 D109 3.10613 0.00005 -0.00021 0.00188 0.00167 3.10780 D110 -0.04594 0.00009 -0.00174 0.00302 0.00128 -0.04466 D111 0.00604 0.00002 0.00046 0.00063 0.00108 0.00712 D112 3.13715 0.00005 -0.00108 0.00177 0.00069 3.13784 D113 -0.00978 -0.00003 0.00017 -0.00156 -0.00139 -0.01117 D114 3.12926 0.00002 -0.00167 0.00085 -0.00083 3.12844 D115 -3.14107 -0.00007 0.00168 -0.00269 -0.00100 3.14111 D116 -0.00203 -0.00001 -0.00016 -0.00028 -0.00044 -0.00247 D117 0.01496 -0.00002 0.00053 -0.00073 -0.00020 0.01476 D118 -3.13473 0.00007 -0.00175 0.00342 0.00167 -3.13306 D119 -3.13039 -0.00007 0.00171 -0.00253 -0.00082 -3.13121 D120 0.00310 0.00003 -0.00058 0.00163 0.00105 0.00416 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.043494 0.001800 NO RMS Displacement 0.011846 0.001200 NO Predicted change in Energy=-3.193879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.481638 -2.295400 -0.589631 2 16 0 4.221139 -1.426833 1.327971 3 6 0 3.703742 0.219859 0.900148 4 6 0 2.416523 0.656990 1.206990 5 9 0 1.547979 -0.164911 1.806411 6 6 0 2.013335 1.950544 0.915291 7 9 0 0.765678 2.318244 1.227693 8 6 0 2.875203 2.849205 0.291982 9 16 0 2.387940 4.532869 0.001151 10 16 0 1.476118 4.379453 -1.907680 11 6 0 -0.161415 3.844296 -1.465501 12 6 0 -1.039587 4.674042 -0.767445 13 9 0 -0.651661 5.899781 -0.394472 14 6 0 -2.316431 4.252130 -0.438420 15 6 0 -2.773174 2.986045 -0.808599 16 6 0 -1.898940 2.158343 -1.513354 17 6 0 -0.615485 2.576755 -1.831163 18 9 0 0.186074 1.736990 -2.496259 19 9 0 -2.283619 0.930953 -1.884353 20 9 0 -3.110932 5.086343 0.241267 21 6 0 4.163965 2.410012 -0.019408 22 6 0 4.571518 1.123964 0.284836 23 9 0 5.818445 0.750391 -0.030172 24 9 0 5.033180 3.233489 -0.619094 25 16 0 -4.439627 2.473866 -0.457996 26 16 0 -4.198476 1.496188 1.407728 27 6 0 -3.679461 -0.124394 0.888334 28 6 0 -2.406388 -0.595591 1.211406 29 9 0 -1.550326 0.177799 1.886983 30 6 0 -2.002181 -1.869890 0.841424 31 9 0 -0.770024 -2.273711 1.174801 32 6 0 -2.849579 -2.716812 0.126921 33 16 0 -2.356233 -4.372612 -0.292502 34 16 0 -1.439056 -4.073581 -2.181220 35 6 0 0.199054 -3.575856 -1.699289 36 6 0 1.076436 -4.458619 -1.068568 37 9 0 0.685671 -5.708193 -0.789261 38 6 0 2.355226 -4.066333 -0.711134 39 6 0 2.815486 -2.777522 -0.985813 40 6 0 1.942572 -1.896939 -1.625754 41 6 0 0.656755 -2.285833 -1.970216 42 9 0 -0.143431 -1.396274 -2.568670 43 9 0 2.331030 -0.647778 -1.909062 44 9 0 3.148307 -4.952064 -0.098212 45 6 0 -4.120998 -2.241607 -0.200073 46 6 0 -4.529757 -0.974786 0.180720 47 9 0 -5.762059 -0.570387 -0.149009 48 9 0 -4.974382 -3.009092 -0.887416 49 17 0 2.781507 2.716869 4.180177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.121195 0.000000 3 C 3.025077 1.778293 0.000000 4 C 4.026059 2.759274 1.393618 0.000000 5 F 4.345844 2.994518 2.369953 1.337608 0.000000 6 C 5.136667 4.056030 2.419292 1.385976 2.342178 7 F 6.196510 5.096652 3.625290 2.342110 2.667014 8 C 5.461212 4.601013 2.823084 2.419387 3.624902 9 S 7.166440 6.374882 4.597999 4.059225 5.102317 10 S 7.438015 7.191491 5.490758 4.943911 5.869486 11 C 7.747320 7.402369 5.802782 4.893556 5.449878 12 C 8.893181 8.323863 6.717126 5.655068 6.060998 13 F 9.672117 8.966062 7.273726 6.282141 6.816362 14 C 9.439638 8.838020 7.368410 6.167111 6.283564 15 C 8.976297 8.541595 7.247210 6.034903 5.953080 16 C 7.835871 7.640811 6.400997 5.317664 5.319737 17 C 7.159606 7.028640 5.627677 4.702015 5.042743 18 F 6.192517 6.396582 5.119693 4.455935 4.897446 19 F 7.606206 7.628241 6.641355 5.632299 5.431740 20 F 10.622036 9.867202 8.399797 7.148745 7.192413 21 C 4.750471 4.066950 2.419537 2.762371 4.099662 22 C 3.530556 2.778032 1.396083 2.390070 3.621902 23 F 3.372965 3.022622 2.370428 3.621101 4.737900 24 F 5.556409 5.115572 3.627322 4.101198 5.438642 25 S 10.116926 9.665092 8.558012 7.285603 6.924024 26 S 9.680391 8.912931 8.020705 6.671039 5.994993 27 C 8.573283 8.019296 7.391234 6.154114 5.307602 28 C 7.319699 6.680469 6.172158 4.982916 4.022006 29 F 6.973874 6.016407 5.346106 4.053135 3.118243 30 C 6.653487 6.258015 6.076847 5.103304 4.054848 31 F 5.540184 5.064817 5.129124 4.329448 3.196733 32 C 7.378197 7.287087 7.222738 6.346725 5.354569 33 S 7.152593 7.386838 7.696526 7.093981 6.111714 34 S 6.383550 7.166416 7.374065 6.980241 6.332557 35 C 4.605588 5.473553 5.783370 5.592907 5.073862 36 C 4.062548 4.982398 5.715482 5.757035 5.188814 37 F 5.108461 5.942411 6.863283 6.891764 6.181348 38 C 2.769945 3.821851 4.773486 5.098308 4.712831 39 C 1.779175 3.025528 3.651046 4.094316 4.028501 40 C 2.771133 3.759968 3.736674 3.843387 3.864632 41 C 4.066428 4.931608 4.878690 4.674572 4.422160 42 F 5.110410 5.851002 5.426355 5.002486 4.849583 43 F 3.013415 3.828554 3.244810 3.379276 3.827671 44 F 3.012827 3.951230 5.296604 5.805217 5.394949 45 C 8.611621 8.519979 8.276223 7.288407 6.362071 46 C 9.140170 8.837348 8.350765 7.208795 6.343315 47 F 10.397267 10.128140 9.556496 8.380596 7.577911 48 F 9.487589 9.590052 9.430342 8.511884 7.608368 49 Cl 7.124911 5.232388 4.224236 3.635403 3.932049 6 7 8 9 10 6 C 0.000000 7 F 1.337702 0.000000 8 C 1.392452 2.368031 0.000000 9 S 2.764848 3.006777 1.776720 0.000000 10 S 3.762627 3.818884 3.022848 2.120988 0.000000 11 C 3.739520 3.231352 3.646916 3.020664 1.778603 12 C 4.423729 3.576219 4.447246 3.515481 2.777713 13 F 4.941069 4.179436 4.713386 3.356209 3.021364 14 C 5.086916 4.001906 5.427223 4.733196 4.069197 15 C 5.191795 4.137140 5.756229 5.448437 4.605003 16 C 4.609490 3.826108 5.150628 5.129273 4.059537 17 C 3.853031 3.366162 4.094737 4.025459 2.762313 18 F 3.875973 3.813348 4.030226 4.347668 2.998875 19 F 5.228899 4.572485 5.918578 6.192930 5.101795 20 F 6.045301 4.864517 6.390710 5.531870 5.114557 21 C 2.389557 3.621055 1.396697 2.767889 3.829985 22 C 2.761341 4.098743 2.419502 4.058217 4.998683 23 F 4.100382 5.437908 3.629253 5.106514 5.962460 24 F 3.622119 4.739185 2.373731 3.011708 3.953021 25 S 6.618195 5.473662 7.362750 7.146047 6.381919 26 S 6.247842 5.034979 7.287830 7.387879 7.176779 27 C 6.059210 5.083395 7.222295 7.700036 7.394749 28 C 5.109251 4.307285 6.372375 7.124002 7.039433 29 F 4.097132 3.221807 5.409783 6.167085 6.419714 30 C 5.543063 5.034949 6.808863 7.808620 7.662273 31 F 5.065448 4.842233 6.349119 7.594717 7.668861 32 C 6.786286 6.295520 7.986296 8.944569 8.556181 33 S 7.780372 7.538227 8.936676 10.094603 9.689910 34 S 7.602465 7.572118 8.523762 9.668487 8.945773 35 C 6.377205 6.605203 7.239361 8.569373 8.059855 36 C 6.774279 7.162071 7.647938 9.149383 8.886809 37 F 7.957666 8.276363 8.899000 10.411620 10.180190 38 C 6.242192 6.859194 7.007231 8.628714 8.575305 39 C 5.158706 5.921836 5.770301 7.389094 7.339348 40 C 4.611404 5.224462 5.203210 6.647376 6.300013 41 C 5.302202 5.606782 6.033876 7.306024 6.715750 42 F 5.290635 5.388552 5.943028 6.940214 6.034805 43 F 3.850867 4.592041 4.167686 5.521889 5.099405 44 F 7.068334 7.764813 7.815794 9.515881 9.651300 45 C 7.513203 6.834498 8.666333 9.396824 8.836406 46 C 7.204805 6.323119 8.334790 8.844266 8.312630 47 F 8.242851 7.269859 9.300020 9.617082 8.943436 48 F 8.756479 8.111873 9.865425 10.577075 9.861059 49 Cl 3.440468 3.597169 3.891574 4.573512 6.444394 11 12 13 14 15 11 C 0.000000 12 C 1.395330 0.000000 13 F 2.369064 1.338667 0.000000 14 C 2.421842 1.384413 2.342679 0.000000 15 C 2.826553 2.419991 3.627972 1.395929 0.000000 16 C 2.421513 2.761089 4.099508 2.390340 1.395011 17 C 1.395188 2.389555 3.620482 2.764025 2.422556 18 F 2.371488 3.621785 4.737947 4.101605 3.628428 19 F 3.628602 4.099490 5.438040 3.622432 2.370720 20 F 3.627036 2.340505 2.667182 1.337579 2.372247 21 C 4.780927 5.723840 5.958978 6.750149 7.005608 22 C 5.732760 6.722711 7.109957 7.599498 7.655550 23 F 6.884122 7.935440 8.277150 8.865949 8.911791 24 F 5.298425 6.243052 6.283072 7.422066 7.812574 25 S 4.603938 4.061627 5.107800 2.769579 1.778290 26 S 5.483331 4.980835 5.934597 3.813865 3.027088 27 C 5.802387 5.721497 6.863224 4.772011 3.657289 28 C 5.649632 5.792498 6.917208 5.121564 4.128325 29 F 5.158626 5.246241 6.225248 4.753376 4.080167 30 C 6.431349 6.807209 7.982426 6.262258 5.186242 31 F 6.691159 7.219159 8.323617 6.897859 5.967539 32 C 7.267061 7.661638 8.907770 7.012133 5.779586 33 S 8.585495 9.154293 10.413358 8.626068 7.388506 34 S 8.052168 8.870133 10.162697 8.551292 7.314525 35 C 7.432581 8.394248 9.602810 8.318342 7.258513 36 C 8.404061 9.379432 10.523174 9.369407 8.385112 37 F 9.613787 10.524628 11.691423 10.408830 9.357016 38 C 8.335503 9.376678 10.414657 9.544401 8.720437 39 C 7.276023 8.392561 9.363033 8.720792 8.030145 40 C 6.116717 7.266895 8.308728 7.573634 6.837363 41 C 6.205048 7.263890 8.437961 7.343786 6.395815 42 F 5.355454 6.395018 7.630063 6.415946 5.405378 43 F 5.156332 6.402040 7.352616 6.911641 6.361493 44 F 9.497352 10.518947 11.501742 10.709635 9.928855 45 C 7.370064 7.592313 8.851909 6.744027 5.432797 46 C 6.709397 6.707426 7.913921 5.709885 4.444380 47 F 7.251882 7.084366 8.248605 5.934035 4.692195 48 F 8.394508 8.632934 9.914480 7.745427 6.386954 49 Cl 6.465722 6.550591 6.545608 7.048222 7.470932 16 17 18 19 20 16 C 0.000000 17 C 1.386841 0.000000 18 F 2.343272 1.337930 0.000000 19 F 1.338695 2.343964 2.668990 0.000000 20 F 3.622265 4.101251 5.438977 4.740251 0.000000 21 C 6.249323 5.114040 4.734065 6.872916 7.755955 22 C 6.794870 5.787318 5.228997 7.192742 8.644211 23 F 7.983745 6.926372 6.227244 8.313485 9.930153 24 F 7.071770 5.814450 5.409038 7.774194 8.396419 25 S 2.769192 4.064510 5.108289 3.010556 3.013211 26 S 3.776114 4.949330 5.875660 3.850191 3.928434 27 C 3.761548 4.907119 5.464666 3.278708 5.281449 28 C 3.907170 4.746404 5.090047 3.453858 5.807059 29 F 3.950491 4.522558 4.965780 3.915090 5.407188 30 C 4.667151 5.370131 5.379421 3.918391 7.069561 31 F 5.305067 5.708479 5.520555 4.681802 7.779572 32 C 5.230808 6.070184 5.994382 4.203775 7.808368 33 S 6.659802 7.327441 6.974747 5.537785 9.504015 34 S 6.284458 6.710275 6.041774 5.083973 9.621218 35 C 6.108780 6.207696 5.372305 5.148713 9.473936 36 C 7.268761 7.276032 6.420017 6.403356 10.505048 37 F 8.311854 8.450972 7.654684 7.354874 11.489047 38 C 7.582090 7.362759 6.447515 6.918685 10.703151 39 C 6.845938 6.415174 5.438388 6.368754 9.923131 40 C 5.587053 5.157499 4.128983 5.091615 8.819859 41 C 5.146940 5.028190 4.084282 4.359000 8.569428 42 F 4.102537 4.068380 3.151374 3.234915 7.663298 43 F 5.091517 4.368711 3.260790 4.877293 8.192620 44 F 8.833754 8.593740 7.698629 8.204024 11.834819 45 C 5.101158 6.177840 6.297030 4.034589 7.410390 46 C 4.428045 5.655320 6.062921 3.597431 6.225272 47 F 4.922509 6.262697 6.798078 4.167132 6.259344 48 F 6.045868 7.147890 7.193328 4.874222 8.383462 49 Cl 7.391538 6.906185 7.229885 8.100834 7.473303 21 22 23 24 25 21 C 0.000000 22 C 1.382962 0.000000 23 F 2.343451 1.339259 0.000000 24 F 1.339131 2.341008 2.670065 0.000000 25 S 8.615001 9.141924 10.410641 9.504581 0.000000 26 S 8.532421 8.849419 10.147043 9.609875 2.120126 27 C 8.292559 8.366675 9.582229 9.458215 3.023476 28 C 7.329263 7.246142 8.426213 8.565031 4.042590 29 F 6.424191 6.398365 7.635584 7.678556 4.372517 30 C 7.555128 7.244755 8.293838 8.813280 5.147606 31 F 6.907072 6.392832 7.348815 8.199054 6.218641 32 C 8.688817 8.357582 9.337067 9.904571 5.460175 33 S 9.412309 8.862246 9.650873 10.609565 7.158364 34 S 8.837661 8.320031 8.976026 9.885512 7.405538 35 C 7.373815 6.718892 7.285597 8.420379 7.723814 36 C 7.603399 6.724027 7.120302 8.661777 8.880265 37 F 8.865464 7.932960 8.284618 9.944017 9.660461 38 C 6.759665 5.730890 5.971468 7.776074 9.434422 39 C 5.446360 4.463159 4.730453 6.417546 8.971752 40 C 5.105366 4.437067 4.957482 6.073427 7.823047 41 C 6.177146 5.660154 6.294877 7.172276 7.135450 42 F 6.288101 6.060103 6.826135 7.213381 6.155504 43 F 4.034913 3.601672 4.200853 4.902027 7.595529 44 F 7.432223 6.252229 6.297004 8.415898 10.623117 45 C 9.503201 9.333919 10.381400 10.674795 4.733258 46 C 9.331544 9.340706 10.493141 10.478504 3.508458 47 F 10.364629 10.480547 11.656185 11.455463 3.333432 48 F 10.659714 10.468072 11.460964 11.798013 5.525684 49 Cl 4.431914 4.573310 5.551312 5.326343 8.585830 26 27 28 29 30 26 S 0.000000 27 C 1.779167 0.000000 28 C 2.761460 1.395391 0.000000 29 F 2.996753 2.371041 1.336928 0.000000 30 C 4.058928 2.421203 1.387122 2.343159 0.000000 31 F 5.101047 3.628560 2.344166 2.669452 1.338815 32 C 4.605362 2.826497 2.423243 3.628312 1.394946 33 S 6.381806 4.603548 4.065727 5.109391 2.770335 34 S 7.177554 5.480661 4.953994 5.885311 3.782822 35 C 7.397125 5.800970 4.913497 5.478284 3.769745 36 C 8.331655 6.725587 5.679025 6.093565 4.452805 37 F 8.976901 7.283372 6.300967 6.841554 4.961477 38 C 8.853374 7.383402 6.197998 6.325837 5.120723 39 C 8.555074 7.261945 6.070960 6.003931 5.231874 40 C 7.643808 6.408573 5.353171 5.370679 4.652825 41 C 7.020502 5.625467 4.728898 5.081207 3.892077 42 F 6.373497 5.106080 4.477839 4.930507 3.912544 43 F 7.630999 6.650215 5.673022 5.491490 5.275932 44 F 9.890553 8.420100 7.179734 7.234200 6.075380 45 C 4.069661 2.421193 2.764332 4.100937 2.390037 46 C 2.778670 1.395309 2.390565 3.621711 2.761591 47 F 3.023071 2.369009 3.621035 4.737482 4.099554 48 F 5.115395 3.626512 4.101784 5.438540 3.622243 49 Cl 7.608987 7.788011 6.833758 5.520000 7.420869 31 32 33 34 35 31 F 0.000000 32 C 2.370431 0.000000 33 S 3.012378 1.777914 0.000000 34 S 3.866525 3.026204 2.120823 0.000000 35 C 3.300771 3.656113 3.023799 1.778592 0.000000 36 C 3.635374 4.458327 3.520354 2.777400 1.395307 37 F 4.215715 4.720778 3.359126 3.020591 2.368925 38 C 4.066624 5.441833 4.739927 4.069126 2.422003 39 C 4.216392 5.773632 5.456342 4.605420 2.827031 40 C 3.917045 5.168053 5.136754 4.059769 2.421575 41 C 3.453545 4.108297 4.030815 2.762787 1.395368 42 F 3.895650 4.041443 4.351553 2.999455 2.371433 43 F 4.665877 5.938421 6.201459 5.101348 3.628081 44 F 4.914006 6.404817 5.538364 5.114152 3.627050 45 C 3.622201 1.396156 2.768415 3.804456 4.763478 46 C 4.100122 2.420857 4.061203 4.973302 5.715038 47 F 5.438217 3.628473 5.106580 5.923733 6.853545 48 F 4.740269 2.372571 3.011281 3.912237 5.267333 49 Cl 6.822869 8.812656 9.831682 10.217179 8.990861 36 37 38 39 40 36 C 0.000000 37 F 1.338710 0.000000 38 C 1.384540 2.342909 0.000000 39 C 2.420172 3.628165 1.395824 0.000000 40 C 2.760952 4.099412 2.390206 1.395324 0.000000 41 C 2.389582 3.620503 2.764105 2.423000 1.386802 42 F 3.621649 4.737758 4.101578 3.628839 2.343324 43 F 4.099140 5.437735 3.622449 2.371264 1.338494 44 F 2.340454 2.667181 1.337598 2.372180 3.622287 45 C 5.716883 5.955538 6.747762 7.001386 6.238450 46 C 6.717680 7.109620 7.599741 7.652663 6.782681 47 F 7.920162 8.269232 8.855955 8.896402 7.956247 48 F 6.224656 6.271442 7.407563 7.793930 7.044592 49 Cl 9.052305 10.003475 8.373677 7.541680 7.463234 41 42 43 44 45 41 C 0.000000 42 F 1.337819 0.000000 43 F 2.343109 2.668013 0.000000 44 F 4.101344 5.438965 4.740674 0.000000 45 C 5.095320 4.705941 6.862187 7.758850 0.000000 46 C 5.765872 5.193905 7.179452 8.651544 1.384530 47 F 6.889174 6.172992 8.282625 9.929567 2.342790 48 F 5.779728 5.363383 7.745232 8.389044 1.337810 49 Cl 8.207857 8.427345 6.971557 8.789294 9.561258 46 47 48 49 46 C 0.000000 47 F 1.338218 0.000000 48 F 2.340301 2.667014 0.000000 49 Cl 9.114744 10.126224 10.891324 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.089784 4.892575 -0.469498 2 16 0 -1.758988 4.079864 1.372006 3 6 0 -2.559989 2.588603 0.827153 4 6 0 -2.041367 1.342274 1.173368 5 9 0 -0.922092 1.253638 1.900392 6 6 0 -2.677725 0.172474 0.789250 7 9 0 -2.135950 -0.997753 1.144911 8 6 0 -3.845701 0.204455 0.031799 9 16 0 -4.709235 -1.292070 -0.382272 10 16 0 -3.768380 -1.825380 -2.206817 11 6 0 -2.320049 -2.670371 -1.613728 12 6 0 -2.407475 -3.889787 -0.941175 13 9 0 -3.603642 -4.444078 -0.708843 14 6 0 -1.273034 -4.545253 -0.493952 15 6 0 -0.001248 -4.014082 -0.715393 16 6 0 0.088099 -2.798833 -1.394541 17 6 0 -1.049514 -2.136325 -1.830716 18 9 0 -0.906623 -0.966847 -2.464718 19 9 0 1.283051 -2.241072 -1.624965 20 9 0 -1.418282 -5.706021 0.154615 21 6 0 -4.363360 1.453391 -0.318843 22 6 0 -3.736813 2.621088 0.076769 23 9 0 -4.273530 3.794812 -0.280891 24 9 0 -5.484206 1.541453 -1.046318 25 16 0 1.460108 -4.894394 -0.213591 26 16 0 1.801154 -4.083938 1.715601 27 6 0 2.687376 -2.593658 1.316715 28 6 0 2.133083 -1.344918 1.600480 29 9 0 0.915797 -1.253440 2.145664 30 6 0 2.828308 -0.176576 1.325260 31 9 0 2.251508 0.996206 1.615621 32 6 0 4.097584 -0.211102 0.747661 33 16 0 5.015693 1.282630 0.453009 34 16 0 4.387473 1.783363 -1.509768 35 6 0 2.863246 2.639018 -1.181169 36 6 0 2.842050 3.872032 -0.528401 37 9 0 3.984960 4.429710 -0.110196 38 6 0 1.651531 4.537768 -0.290894 39 6 0 0.432524 4.004338 -0.712554 40 6 0 0.453309 2.776235 -1.374566 41 6 0 1.644671 2.102825 -1.599052 42 9 0 1.605101 0.921295 -2.225295 43 9 0 -0.687296 2.217210 -1.796562 44 9 0 1.691513 5.711247 0.349823 45 6 0 4.648278 -1.461288 0.459524 46 6 0 3.960373 -2.628067 0.746467 47 9 0 4.536444 -3.801407 0.459688 48 9 0 5.860761 -1.554620 -0.098071 49 17 0 -4.118308 0.161714 3.913578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0514039 0.0487820 0.0306296 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9779.1147446173 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9778.9394491244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.79D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.000408 -0.000231 -0.005298 Ang= 0.61 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81463563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 5197. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 5202 5127. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 5197. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 5202 5127. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91715313 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000402883 -0.000116165 -0.000269726 2 16 0.000112537 0.000230665 0.000061988 3 6 0.000001985 -0.000564887 0.000343660 4 6 0.000144982 0.000434445 0.000340456 5 9 -0.000015909 -0.000006310 -0.000079011 6 6 -0.001097357 -0.000632705 -0.000289522 7 9 0.000185589 -0.000038623 -0.000188031 8 6 0.000651033 0.000883204 0.000298824 9 16 0.000191395 -0.000404869 0.000075548 10 16 -0.000233288 0.000105327 -0.000252887 11 6 0.000187994 -0.000070752 -0.000224520 12 6 -0.000307272 0.000048839 0.000212371 13 9 0.000000638 0.000024786 -0.000048173 14 6 0.000705854 0.000029279 -0.000135856 15 6 -0.000937262 -0.000252382 0.000044955 16 6 0.000352859 0.000174559 0.000104803 17 6 -0.000067475 -0.000003504 0.000097287 18 9 -0.000000967 0.000030225 -0.000107810 19 9 -0.000061504 -0.000142787 -0.000090746 20 9 -0.000216341 0.000150510 0.000072813 21 6 -0.000247884 -0.000227877 -0.000047060 22 6 -0.000551063 0.000326866 0.000237283 23 9 0.000514462 -0.000179987 -0.000153826 24 9 0.000190683 0.000179427 -0.000068770 25 16 0.000299215 0.000279777 -0.000303491 26 16 0.000166010 -0.000339330 0.000144485 27 6 0.000066128 0.000702936 0.000435913 28 6 -0.000223340 -0.000392549 -0.000242103 29 9 0.000022261 0.000167207 0.000124692 30 6 0.000372615 0.000006557 0.000143275 31 9 -0.000143273 0.000078084 -0.000071217 32 6 -0.000187520 -0.000565304 -0.000216342 33 16 0.000012462 0.000123549 0.000283419 34 16 0.000165244 0.000115240 -0.000238842 35 6 -0.000335816 0.000073929 -0.000064997 36 6 0.000399693 -0.000101087 0.000201098 37 9 -0.000022690 -0.000028892 0.000007569 38 6 -0.000688135 -0.000024825 -0.000217743 39 6 0.000828258 0.000411643 -0.000042786 40 6 -0.000185217 -0.000362670 0.000104236 41 6 -0.000000400 0.000024010 0.000096902 42 9 -0.000016498 -0.000009091 -0.000013892 43 9 0.000111290 0.000213883 -0.000059430 44 9 0.000171280 -0.000186464 0.000113845 45 6 -0.000196994 0.000754916 0.000178305 46 6 0.000438282 -0.000766646 -0.000231918 47 9 -0.000324607 0.000122154 -0.000027825 48 9 -0.000078249 -0.000167870 -0.000038128 49 17 0.000249195 -0.000106445 0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097357 RMS 0.000301896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623637 RMS 0.000145942 Search for a local minimum. Step number 14 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.12D-05 DEPred=-3.19D-05 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 3.5907D+00 1.3367D-01 Trust test= 6.63D-01 RLast= 4.46D-02 DXMaxT set to 2.14D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00404 0.00788 0.00883 0.00913 0.01197 Eigenvalues --- 0.01375 0.01535 0.01620 0.01772 0.01960 Eigenvalues --- 0.01994 0.02019 0.02047 0.02098 0.02124 Eigenvalues --- 0.02133 0.02186 0.02217 0.02274 0.02313 Eigenvalues --- 0.02327 0.02334 0.02343 0.02351 0.02366 Eigenvalues --- 0.02382 0.02403 0.02411 0.02415 0.02426 Eigenvalues --- 0.02436 0.02445 0.02450 0.02451 0.02462 Eigenvalues --- 0.02498 0.02527 0.02567 0.02617 0.02669 Eigenvalues --- 0.03074 0.03433 0.03910 0.07132 0.09356 Eigenvalues --- 0.09906 0.12396 0.12465 0.15217 0.17216 Eigenvalues --- 0.17640 0.21034 0.24579 0.24906 0.24961 Eigenvalues --- 0.24971 0.24981 0.24987 0.24994 0.24994 Eigenvalues --- 0.24995 0.24996 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25060 0.25186 0.25200 0.25344 0.25632 Eigenvalues --- 0.26224 0.26675 0.27220 0.27652 0.28173 Eigenvalues --- 0.28323 0.29039 0.29320 0.29647 0.29805 Eigenvalues --- 0.29931 0.30099 0.30145 0.30537 0.31514 Eigenvalues --- 0.37850 0.43314 0.43546 0.44049 0.44251 Eigenvalues --- 0.44640 0.44862 0.45116 0.45636 0.46900 Eigenvalues --- 0.47609 0.48037 0.48296 0.48461 0.49083 Eigenvalues --- 0.49267 0.49837 0.50078 0.50193 0.50371 Eigenvalues --- 0.50762 0.51001 0.51099 0.52535 0.52967 Eigenvalues --- 0.54023 0.54254 0.54786 0.55064 0.55663 Eigenvalues --- 0.56375 0.56474 0.56518 0.56824 0.56983 Eigenvalues --- 0.57146 0.57746 0.58102 0.58748 0.59832 Eigenvalues --- 0.60386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.65816216D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65517 -0.42039 -0.15459 -0.06236 -0.04879 RFO-DIIS coefs: 0.04802 0.01640 -0.03346 Iteration 1 RMS(Cart)= 0.01129096 RMS(Int)= 0.00003159 Iteration 2 RMS(Cart)= 0.00005679 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00848 0.00021 0.00083 0.00012 0.00094 4.00942 R2 3.36215 -0.00034 0.00131 -0.00133 -0.00002 3.36213 R3 3.36049 -0.00019 -0.00010 -0.00027 -0.00037 3.36012 R4 2.63356 0.00008 -0.00063 0.00039 -0.00025 2.63331 R5 2.63821 0.00014 0.00035 0.00009 0.00043 2.63865 R6 2.52771 -0.00002 -0.00007 -0.00006 -0.00014 2.52757 R7 2.61912 -0.00008 0.00060 -0.00026 0.00034 2.61945 R8 2.52789 -0.00022 0.00090 -0.00052 0.00038 2.52827 R9 2.63135 0.00062 -0.00001 0.00093 0.00092 2.63227 R10 6.50154 0.00003 0.02829 0.00241 0.03071 6.53225 R11 3.35751 -0.00020 0.00032 -0.00070 -0.00038 3.35713 R12 2.63937 -0.00008 0.00011 -0.00014 -0.00002 2.63935 R13 4.00809 0.00040 0.00327 0.00022 0.00349 4.01158 R14 3.36107 -0.00002 -0.00030 0.00001 -0.00029 3.36078 R15 2.63679 0.00018 -0.00007 0.00030 0.00024 2.63703 R16 2.63652 -0.00003 0.00002 -0.00002 -0.00001 2.63651 R17 2.52971 0.00001 0.00007 -0.00002 0.00004 2.52976 R18 2.61616 -0.00016 0.00006 -0.00027 -0.00020 2.61597 R19 2.63792 0.00028 -0.00015 0.00050 0.00035 2.63828 R20 2.52766 0.00026 -0.00030 0.00043 0.00014 2.52780 R21 2.63619 0.00018 -0.00036 0.00048 0.00011 2.63630 R22 3.36048 -0.00034 0.00016 -0.00086 -0.00070 3.35978 R23 2.62075 -0.00002 0.00009 -0.00001 0.00006 2.62081 R24 2.52977 0.00018 -0.00046 0.00035 -0.00010 2.52966 R25 2.52832 0.00003 0.00016 -0.00001 0.00015 2.52847 R26 2.61342 0.00004 -0.00031 0.00008 -0.00023 2.61319 R27 2.53059 0.00026 -0.00021 0.00038 0.00017 2.53076 R28 2.53083 0.00056 -0.00024 0.00077 0.00053 2.53137 R29 4.00646 0.00038 0.00157 0.00044 0.00201 4.00847 R30 3.36214 -0.00018 0.00089 -0.00083 0.00006 3.36220 R31 2.63691 -0.00007 0.00014 -0.00020 -0.00007 2.63684 R32 2.63675 0.00033 -0.00006 0.00051 0.00046 2.63721 R33 2.52643 0.00017 -0.00026 0.00031 0.00005 2.52648 R34 2.62128 0.00000 0.00007 -0.00004 0.00001 2.62129 R35 2.52999 -0.00017 0.00005 -0.00020 -0.00014 2.52985 R36 2.63607 0.00017 -0.00013 0.00038 0.00025 2.63632 R37 3.35977 -0.00017 -0.00017 -0.00045 -0.00062 3.35915 R38 2.63835 0.00020 -0.00018 0.00037 0.00020 2.63855 R39 4.00777 0.00019 0.00267 -0.00003 0.00263 4.01041 R40 3.36105 -0.00003 0.00008 -0.00017 -0.00009 3.36096 R41 2.63675 0.00025 -0.00029 0.00046 0.00018 2.63692 R42 2.63686 0.00000 0.00027 -0.00005 0.00021 2.63708 R43 2.52979 0.00003 0.00002 0.00003 0.00005 2.52984 R44 2.61640 -0.00018 0.00033 -0.00034 0.00000 2.61640 R45 2.63772 0.00033 -0.00052 0.00069 0.00018 2.63790 R46 2.52769 0.00028 -0.00034 0.00048 0.00013 2.52783 R47 2.63678 -0.00002 0.00011 -0.00009 0.00002 2.63680 R48 2.62068 0.00006 0.00001 0.00004 0.00003 2.62071 R49 2.52939 0.00025 -0.00046 0.00047 0.00001 2.52940 R50 2.52811 0.00001 0.00017 -0.00005 0.00012 2.52823 R51 2.61638 -0.00033 0.00030 -0.00057 -0.00025 2.61613 R52 2.52809 0.00017 -0.00026 0.00030 0.00004 2.52813 R53 2.52887 0.00034 -0.00053 0.00064 0.00011 2.52897 A1 1.76936 0.00014 0.00058 -0.00021 0.00033 1.76968 A2 1.76951 -0.00023 0.00068 -0.00088 -0.00022 1.76929 A3 2.10159 0.00031 -0.00038 0.00134 0.00095 2.10254 A4 2.12335 -0.00014 -0.00058 -0.00041 -0.00096 2.12239 A5 2.05786 -0.00016 0.00104 -0.00092 0.00011 2.05798 A6 2.10097 -0.00004 0.00119 -0.00053 0.00066 2.10163 A7 2.11193 0.00009 -0.00077 0.00059 -0.00017 2.11176 A8 2.07020 -0.00005 -0.00039 -0.00006 -0.00046 2.06975 A9 2.06999 0.00006 -0.00047 0.00032 -0.00018 2.06981 A10 2.11355 0.00000 0.00012 -0.00003 0.00008 2.11364 A11 1.51398 -0.00035 -0.00572 -0.00323 -0.00898 1.50499 A12 2.09952 -0.00007 0.00035 -0.00021 0.00010 2.09963 A13 1.49613 0.00038 0.01409 0.00054 0.01464 1.51077 A14 1.71413 -0.00014 -0.00397 -0.00191 -0.00589 1.70823 A15 2.11193 0.00001 -0.00078 0.00044 -0.00038 2.11154 A16 2.05780 -0.00013 0.00011 -0.00033 -0.00022 2.05759 A17 2.11127 0.00012 0.00076 -0.00000 0.00076 2.11204 A18 1.76876 0.00058 -0.00040 0.00196 0.00152 1.77028 A19 1.76586 0.00003 -0.00155 0.00049 -0.00106 1.76480 A20 2.12339 0.00008 -0.00044 0.00025 -0.00016 2.12323 A21 2.10347 -0.00002 0.00039 -0.00001 0.00035 2.10382 A22 2.05617 -0.00006 0.00008 -0.00024 -0.00016 2.05601 A23 2.09613 -0.00002 0.00007 -0.00009 -0.00002 2.09611 A24 2.11546 -0.00000 0.00008 -0.00002 0.00005 2.11552 A25 2.07157 0.00002 -0.00016 0.00012 -0.00004 2.07153 A26 2.11199 0.00015 -0.00050 0.00062 0.00012 2.11211 A27 2.06978 -0.00000 0.00034 -0.00013 0.00020 2.06998 A28 2.10141 -0.00015 0.00017 -0.00050 -0.00033 2.10109 A29 2.05676 -0.00025 0.00074 -0.00092 -0.00018 2.05658 A30 2.11246 0.00011 -0.00020 0.00024 0.00007 2.11253 A31 2.11296 0.00014 -0.00061 0.00072 0.00009 2.11304 A32 2.11382 0.00009 -0.00044 0.00043 -0.00001 2.11382 A33 2.09893 -0.00004 -0.00009 -0.00006 -0.00015 2.09879 A34 2.07036 -0.00005 0.00051 -0.00035 0.00016 2.07052 A35 2.11207 0.00007 0.00003 0.00014 0.00018 2.11225 A36 2.10080 -0.00006 0.00006 -0.00019 -0.00012 2.10068 A37 2.07030 -0.00001 -0.00010 0.00005 -0.00005 2.07025 A38 2.11214 0.00000 0.00013 -0.00004 0.00009 2.11223 A39 2.10064 -0.00000 -0.00084 0.00029 -0.00055 2.10010 A40 2.07040 0.00000 0.00071 -0.00025 0.00046 2.07085 A41 2.11298 0.00019 -0.00062 0.00075 0.00012 2.11310 A42 2.09642 -0.00011 -0.00034 -0.00018 -0.00051 2.09590 A43 2.07376 -0.00008 0.00091 -0.00056 0.00036 2.07412 A44 1.77187 0.00007 0.00053 -0.00016 0.00036 1.77223 A45 1.76840 0.00040 -0.00163 0.00120 -0.00042 1.76798 A46 2.10150 0.00005 0.00091 -0.00013 0.00074 2.10224 A47 2.12400 0.00017 -0.00134 0.00087 -0.00044 2.12357 A48 2.05736 -0.00022 0.00047 -0.00074 -0.00027 2.05709 A49 2.10116 -0.00023 0.00019 -0.00071 -0.00052 2.10064 A50 2.11101 0.00019 -0.00040 0.00066 0.00026 2.11127 A51 2.07102 0.00005 0.00020 0.00005 0.00026 2.07128 A52 2.07015 0.00000 0.00031 -0.00020 0.00010 2.07026 A53 2.11455 -0.00004 -0.00001 -0.00010 -0.00011 2.11445 A54 2.09844 0.00004 -0.00030 0.00030 -0.00001 2.09843 A55 2.11496 -0.00021 -0.00034 -0.00066 -0.00104 2.11392 A56 2.05615 -0.00012 0.00040 -0.00044 -0.00005 2.05610 A57 2.11114 0.00034 -0.00004 0.00121 0.00120 2.11234 A58 1.77091 -0.00023 -0.00063 -0.00086 -0.00152 1.76939 A59 1.76854 0.00007 -0.00189 0.00061 -0.00130 1.76723 A60 2.12302 0.00009 -0.00176 0.00086 -0.00088 2.12214 A61 2.10390 0.00001 0.00163 -0.00058 0.00101 2.10491 A62 2.05602 -0.00010 0.00020 -0.00032 -0.00013 2.05590 A63 2.09590 -0.00001 0.00019 -0.00006 0.00013 2.09604 A64 2.11557 -0.00000 0.00019 -0.00011 0.00008 2.11565 A65 2.07169 0.00001 -0.00039 0.00017 -0.00022 2.07147 A66 2.11223 0.00015 -0.00052 0.00058 0.00005 2.11228 A67 2.06952 -0.00007 0.00028 -0.00032 -0.00004 2.06948 A68 2.10143 -0.00009 0.00025 -0.00027 -0.00001 2.10141 A69 2.11201 0.00018 -0.00097 0.00078 -0.00015 2.11186 A70 2.11410 0.00005 0.00039 -0.00000 0.00036 2.11446 A71 2.05633 -0.00023 0.00060 -0.00075 -0.00015 2.05618 A72 2.11412 0.00012 -0.00017 0.00034 0.00017 2.11430 A73 2.09959 -0.00011 -0.00025 -0.00027 -0.00052 2.09906 A74 2.06943 -0.00001 0.00042 -0.00007 0.00035 2.06978 A75 2.11199 0.00006 -0.00030 0.00027 -0.00003 2.11196 A76 2.10063 -0.00005 -0.00005 -0.00013 -0.00018 2.10045 A77 2.07056 -0.00001 0.00035 -0.00013 0.00022 2.07078 A78 2.11282 0.00007 -0.00022 0.00025 0.00002 2.11284 A79 2.10131 -0.00013 0.00015 -0.00044 -0.00028 2.10102 A80 2.06905 0.00006 0.00007 0.00019 0.00026 2.06932 A81 2.11439 0.00012 -0.00023 0.00038 0.00014 2.11454 A82 2.09664 -0.00010 0.00013 -0.00035 -0.00021 2.09643 A83 2.07214 -0.00002 0.00011 -0.00003 0.00007 2.07221 D1 -1.45184 0.00008 -0.00571 0.00138 -0.00427 -1.45611 D2 -1.63995 0.00003 -0.00055 -0.00348 -0.00403 -1.64398 D3 1.54385 0.00001 -0.00138 -0.00416 -0.00554 1.53831 D4 1.98594 -0.00011 -0.00459 -0.00629 -0.01089 1.97505 D5 -1.18601 -0.00003 -0.00041 -0.00603 -0.00645 -1.19246 D6 -0.02003 0.00007 0.00219 0.00062 0.00281 -0.01722 D7 3.10760 0.00015 0.00556 0.00058 0.00615 3.11375 D8 -3.13238 -0.00000 -0.00181 0.00036 -0.00145 -3.13383 D9 -0.00475 0.00008 0.00156 0.00032 0.00188 -0.00286 D10 -3.11982 -0.00008 -0.00477 0.00002 -0.00477 -3.12459 D11 0.03023 -0.00006 -0.00009 -0.00159 -0.00169 0.02854 D12 -0.00786 0.00000 -0.00073 0.00031 -0.00042 -0.00827 D13 -3.14099 0.00003 0.00395 -0.00130 0.00266 -3.13833 D14 3.13870 -0.00003 -0.00616 0.00358 -0.00258 3.13612 D15 0.01389 -0.00018 -0.00124 -0.00181 -0.00305 0.01084 D16 -1.69007 0.00021 0.00686 0.00236 0.00922 -1.68085 D17 -0.01661 0.00005 -0.00284 0.00354 0.00071 -0.01591 D18 -3.14142 -0.00010 0.00208 -0.00185 0.00023 -3.14119 D19 1.43780 0.00028 0.01018 0.00232 0.01251 1.45031 D20 -3.08130 0.00010 -0.00099 0.00084 -0.00016 -3.08146 D21 -0.01005 0.00018 0.00005 0.00258 0.00262 -0.00743 D22 0.07736 -0.00006 0.00401 -0.00465 -0.00064 0.07672 D23 -3.13457 0.00003 0.00505 -0.00291 0.00214 -3.13243 D24 -1.49046 -0.00041 -0.01017 -0.00413 -0.01429 -1.50475 D25 1.58079 -0.00032 -0.00913 -0.00239 -0.01151 1.56928 D26 -1.55744 0.00008 0.00325 0.00375 0.00701 -1.55043 D27 1.65665 0.00000 0.00222 0.00197 0.00418 1.66084 D28 -0.00256 -0.00010 0.00077 -0.00193 -0.00115 -0.00371 D29 -3.14152 -0.00004 0.00099 -0.00083 0.00016 -3.14136 D30 3.06872 -0.00002 0.00174 -0.00018 0.00158 3.07030 D31 -0.07024 0.00004 0.00195 0.00093 0.00289 -0.06735 D32 1.45467 -0.00014 -0.00257 0.00169 -0.00093 1.45374 D33 1.17177 0.00003 0.00199 0.00018 0.00219 1.17396 D34 -1.98881 0.00006 0.00367 0.00023 0.00392 -1.98489 D35 -0.01804 0.00007 -0.00214 0.00284 0.00070 -0.01734 D36 3.13147 0.00004 -0.00059 0.00126 0.00068 3.13215 D37 -3.14115 0.00004 -0.00377 0.00279 -0.00098 3.14106 D38 0.00836 0.00001 -0.00222 0.00121 -0.00101 0.00736 D39 -3.12052 -0.00007 0.00104 -0.00216 -0.00112 -3.12165 D40 0.02378 -0.00009 0.00122 -0.00304 -0.00181 0.02197 D41 0.00280 -0.00004 0.00265 -0.00210 0.00054 0.00334 D42 -3.13608 -0.00006 0.00283 -0.00299 -0.00015 -3.13623 D43 -0.01311 0.00002 0.00038 0.00023 0.00062 -0.01249 D44 3.13204 0.00004 -0.00150 0.00187 0.00037 3.13242 D45 3.13630 -0.00002 0.00191 -0.00132 0.00059 3.13689 D46 -0.00174 0.00001 0.00003 0.00032 0.00035 -0.00139 D47 0.00628 -0.00001 0.00108 -0.00081 0.00027 0.00655 D48 -3.08760 -0.00004 0.00267 -0.00180 0.00087 -3.08674 D49 -3.13893 -0.00004 0.00299 -0.00247 0.00051 -3.13842 D50 0.05037 -0.00007 0.00458 -0.00347 0.00112 0.05148 D51 0.00486 -0.00001 -0.00065 -0.00008 -0.00074 0.00413 D52 3.13354 0.00004 -0.00166 0.00151 -0.00015 3.13339 D53 3.09874 0.00001 -0.00224 0.00090 -0.00134 3.09740 D54 -0.05577 0.00007 -0.00325 0.00249 -0.00075 -0.05652 D55 -1.62406 0.00007 0.00056 0.00196 0.00255 -1.62151 D56 1.56678 0.00006 0.00218 0.00098 0.00318 1.56996 D57 -0.00949 0.00004 -0.00124 0.00157 0.00033 -0.00916 D58 3.12944 0.00006 -0.00142 0.00244 0.00101 3.13045 D59 -3.13838 -0.00001 -0.00025 0.00000 -0.00024 -3.13862 D60 0.00055 0.00001 -0.00043 0.00087 0.00044 0.00099 D61 0.01163 0.00001 -0.00044 0.00052 0.00008 0.01171 D62 -3.13832 -0.00001 -0.00506 0.00211 -0.00296 -3.14128 D63 -3.13256 -0.00005 -0.00065 -0.00057 -0.00121 -3.13377 D64 0.00069 -0.00007 -0.00528 0.00103 -0.00425 -0.00356 D65 -1.45837 -0.00007 -0.00314 -0.00166 -0.00474 -1.46310 D66 2.01560 0.00001 0.00459 -0.00298 0.00160 2.01720 D67 -1.15406 0.00000 0.00610 -0.00305 0.00305 -1.15101 D68 -0.02844 0.00001 0.00170 0.00010 0.00181 -0.02663 D69 3.11297 0.00002 0.00146 0.00093 0.00240 3.11537 D70 3.14018 0.00002 0.00028 0.00013 0.00041 3.14059 D71 -0.00160 0.00002 0.00004 0.00096 0.00100 -0.00060 D72 -3.12411 -0.00000 -0.00162 -0.00038 -0.00200 -3.12612 D73 0.02379 -0.00003 -0.00285 0.00014 -0.00271 0.02108 D74 -0.00991 -0.00001 -0.00014 -0.00044 -0.00057 -0.01048 D75 3.13800 -0.00004 -0.00136 0.00008 -0.00128 3.13672 D76 3.14067 -0.00004 -0.00032 -0.00127 -0.00160 3.13907 D77 0.00854 -0.00002 0.00047 -0.00102 -0.00055 0.00799 D78 -0.00110 -0.00004 -0.00056 -0.00045 -0.00102 -0.00212 D79 -3.13323 -0.00002 0.00022 -0.00020 0.00003 -3.13320 D80 -3.09940 -0.00004 -0.00132 -0.00193 -0.00326 -3.10266 D81 -0.00389 0.00001 -0.00084 0.00049 -0.00035 -0.00424 D82 0.05181 -0.00002 -0.00053 -0.00167 -0.00220 0.04962 D83 -3.13586 0.00003 -0.00005 0.00076 0.00071 -3.13515 D84 -1.57667 0.00011 -0.01135 0.00661 -0.00474 -1.58141 D85 1.61245 0.00007 -0.01186 0.00416 -0.00771 1.60475 D86 -0.00762 0.00001 0.00074 0.00004 0.00079 -0.00683 D87 3.13843 0.00003 0.00080 -0.00004 0.00077 3.13920 D88 3.08800 0.00004 0.00121 0.00241 0.00363 3.09162 D89 -0.04914 0.00006 0.00127 0.00233 0.00361 -0.04553 D90 1.45814 0.00021 -0.00195 0.00186 -0.00017 1.45797 D91 1.17365 0.00010 0.00368 0.00489 0.00857 1.18222 D92 -1.99202 0.00003 0.00569 0.00267 0.00837 -1.98366 D93 -0.02129 -0.00007 -0.00040 -0.00126 -0.00165 -0.02294 D94 3.12837 -0.00011 0.00110 -0.00259 -0.00148 3.12689 D95 -3.13944 0.00000 -0.00237 0.00091 -0.00146 -3.14091 D96 0.01021 -0.00004 -0.00088 -0.00042 -0.00130 0.00892 D97 -3.11602 0.00011 -0.00037 0.00232 0.00193 -3.11409 D98 0.02759 0.00005 -0.00105 0.00173 0.00068 0.02827 D99 0.00240 0.00004 0.00153 0.00019 0.00172 0.00412 D100 -3.13717 -0.00001 0.00086 -0.00039 0.00047 -3.13670 D101 -0.01437 0.00000 0.00020 -0.00016 0.00004 -0.01433 D102 3.13140 0.00003 -0.00123 0.00108 -0.00016 3.13125 D103 3.13518 -0.00004 0.00168 -0.00148 0.00020 3.13538 D104 -0.00223 -0.00001 0.00024 -0.00023 0.00001 -0.00223 D105 -3.09526 0.00002 -0.00095 0.00028 -0.00067 -3.09593 D106 0.00548 0.00004 -0.00015 0.00096 0.00080 0.00628 D107 0.04208 -0.00001 0.00052 -0.00099 -0.00047 0.04161 D108 -3.14037 0.00001 0.00131 -0.00031 0.00100 -3.13936 D109 3.10780 -0.00002 0.00157 -0.00049 0.00109 3.10890 D110 -0.04466 0.00002 0.00127 -0.00009 0.00119 -0.04347 D111 0.00712 -0.00004 0.00080 -0.00118 -0.00037 0.00675 D112 3.13784 0.00000 0.00051 -0.00078 -0.00028 3.13757 D113 -0.01117 0.00000 -0.00153 0.00062 -0.00091 -0.01208 D114 3.12844 0.00005 -0.00087 0.00119 0.00032 3.12875 D115 3.14111 -0.00004 -0.00124 0.00023 -0.00100 3.14011 D116 -0.00247 0.00001 -0.00058 0.00080 0.00023 -0.00224 D117 0.01476 -0.00000 -0.00027 -0.00006 -0.00033 0.01444 D118 -3.13306 0.00002 0.00095 -0.00057 0.00037 -3.13268 D119 -3.13121 -0.00003 -0.00033 0.00002 -0.00031 -3.13152 D120 0.00416 0.00000 0.00089 -0.00050 0.00039 0.00455 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.043726 0.001800 NO RMS Displacement 0.011316 0.001200 NO Predicted change in Energy=-2.259816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.475259 -2.287223 -0.599248 2 16 0 4.220109 -1.425710 1.322804 3 6 0 3.704361 0.223176 0.902316 4 6 0 2.414627 0.657929 1.201287 5 9 0 1.541805 -0.166440 1.790860 6 6 0 2.011415 1.951331 0.908106 7 9 0 0.760079 2.315879 1.210169 8 6 0 2.877384 2.853293 0.294230 9 16 0 2.388556 4.536052 0.002016 10 16 0 1.480591 4.384243 -1.910831 11 6 0 -0.156479 3.845806 -1.471549 12 6 0 -1.037770 4.674305 -0.775694 13 9 0 -0.653338 5.901426 -0.403568 14 6 0 -2.314007 4.249794 -0.448093 15 6 0 -2.767173 2.981794 -0.816817 16 6 0 -1.889488 2.154971 -1.518426 17 6 0 -0.606728 2.576349 -1.835269 18 9 0 0.197825 1.737721 -2.498346 19 9 0 -2.270499 0.925982 -1.887712 20 9 0 -3.111870 5.082936 0.229108 21 6 0 4.168838 2.416173 -0.008756 22 6 0 4.575599 1.129989 0.295422 23 9 0 5.824293 0.756952 -0.014379 24 9 0 5.041559 3.242994 -0.598875 25 16 0 -4.432984 2.466714 -0.469300 26 16 0 -4.195718 1.497304 1.402435 27 6 0 -3.678679 -0.126450 0.890930 28 6 0 -2.407676 -0.599838 1.218764 29 9 0 -1.552318 0.173558 1.895274 30 6 0 -2.004700 -1.875526 0.852222 31 9 0 -0.773836 -2.280561 1.188589 32 6 0 -2.851807 -2.722239 0.136867 33 16 0 -2.356919 -4.377473 -0.281580 34 16 0 -1.446622 -4.076321 -2.174851 35 6 0 0.191216 -3.574323 -1.696623 36 6 0 1.075127 -4.458665 -1.077123 37 9 0 0.690331 -5.711637 -0.804714 38 6 0 2.354470 -4.064610 -0.723630 39 6 0 2.808913 -2.772131 -0.991143 40 6 0 1.929116 -1.889643 -1.618936 41 6 0 0.642605 -2.280188 -1.958979 42 9 0 -0.164205 -1.388905 -2.546007 43 9 0 2.312145 -0.637059 -1.894444 44 9 0 3.153801 -4.952129 -0.121351 45 6 0 -4.121689 -2.245336 -0.194050 46 6 0 -4.528869 -0.977005 0.182906 47 9 0 -5.759863 -0.571106 -0.150081 48 9 0 -4.974750 -3.013048 -0.881579 49 17 0 2.799264 2.697296 4.190136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.121695 0.000000 3 C 3.025075 1.778098 0.000000 4 C 4.020204 2.759725 1.393487 0.000000 5 F 4.337682 2.996356 2.370224 1.337535 0.000000 6 C 5.129130 4.056441 2.419218 1.386155 2.341953 7 F 6.185878 5.097448 3.625324 2.342308 2.666496 8 C 5.456776 4.601167 2.823327 2.420025 3.625253 9 S 7.160512 6.375083 4.598128 4.059406 5.101998 10 S 7.429451 7.191447 5.493034 4.943998 5.866428 11 C 7.734852 7.399447 5.802134 4.890521 5.442940 12 C 8.881862 8.322209 6.716849 5.653209 6.055924 13 F 9.664097 8.967596 7.275809 6.283490 6.815656 14 C 9.426004 8.834143 7.366003 6.162948 6.275613 15 C 8.958944 8.533825 7.241970 6.026952 5.939583 16 C 7.815880 7.630272 6.393979 5.306919 5.302273 17 C 7.142035 7.020559 5.622924 4.693570 5.028707 18 F 6.172778 6.386490 5.114112 4.446060 4.881536 19 F 7.582221 7.613532 6.631527 5.618201 5.409153 20 F 10.609898 9.864916 8.398302 7.146188 7.186912 21 C 4.750211 4.066417 2.419717 2.762767 4.099977 22 C 3.533814 2.777316 1.396312 2.390237 3.622288 23 F 3.380675 3.020841 2.370519 3.621252 4.738275 24 F 5.559136 5.115118 3.627806 4.101697 5.439058 25 S 10.098197 9.656014 8.551676 7.276836 6.909408 26 S 9.670327 8.909349 8.017779 6.666460 5.986492 27 C 8.565995 8.016573 7.391322 6.151419 5.297634 28 C 7.316231 6.679853 6.175313 4.983663 4.014166 29 F 6.972071 6.017167 5.349869 4.056216 3.114498 30 C 6.653280 6.258757 6.082799 5.105947 4.047186 31 F 5.545214 5.068360 5.138569 4.336033 3.192871 32 C 7.376788 7.286936 7.228050 6.347744 5.345243 33 S 7.151833 7.385408 7.701084 7.093787 6.101463 34 S 6.383734 7.167368 7.381548 6.980019 6.320183 35 C 4.605853 5.474071 5.789444 5.590473 5.059673 36 C 4.062564 4.984915 5.722821 5.758901 5.183271 37 F 5.108279 5.945994 6.871706 6.897000 6.181523 38 C 2.769896 3.825219 4.780274 5.100127 4.709439 39 C 1.779164 3.026330 3.654980 4.089929 4.016805 40 C 2.771403 3.757355 3.737942 3.831384 3.840071 41 C 4.066713 4.929378 4.881413 4.664748 4.397474 42 F 5.110916 5.847329 5.427295 4.988197 4.818018 43 F 3.013244 3.822693 3.240391 3.357237 3.794254 44 F 3.012700 3.957048 5.304224 5.811066 5.399805 45 C 8.606594 8.518112 8.279047 7.286930 6.351129 46 C 9.132511 8.834326 8.351291 7.205710 6.332109 47 F 10.387710 10.124208 9.555624 8.376098 7.566066 48 F 9.482046 9.587720 9.433048 8.509835 7.596748 49 Cl 7.112847 5.219155 4.213103 3.638707 3.941918 6 7 8 9 10 6 C 0.000000 7 F 1.337901 0.000000 8 C 1.392939 2.368699 0.000000 9 S 2.764782 3.006783 1.776519 0.000000 10 S 3.761282 3.812862 3.026075 2.122836 0.000000 11 C 3.735179 3.220616 3.647928 3.020768 1.778450 12 C 4.421233 3.569046 4.448511 3.516199 2.777556 13 F 4.942130 4.178283 4.716358 3.358849 3.021149 14 C 5.082468 3.992476 5.426951 4.732720 4.068987 15 C 5.183832 4.122332 5.754299 5.446811 4.605131 16 C 4.598541 3.806748 5.147470 5.126690 4.059688 17 C 3.843362 3.348239 4.092737 4.023404 2.762443 18 F 3.865056 3.795192 4.027781 4.345316 2.999124 19 F 5.215624 4.551164 5.914060 6.189546 5.102037 20 F 6.042850 4.859123 6.391143 5.532209 5.114510 21 C 2.389809 3.621529 1.396685 2.768286 3.836386 22 C 2.761345 4.098938 2.419445 4.058388 5.003678 23 F 4.100678 5.438385 3.629622 5.107461 5.968376 24 F 3.622314 4.739541 2.373428 3.011892 3.962848 25 S 6.610079 5.459970 7.360292 7.144068 6.381638 26 S 6.243317 5.026625 7.286673 7.385651 7.178624 27 C 6.057611 5.076363 7.226125 7.703275 7.403668 28 C 5.112078 4.305363 6.380496 7.131738 7.053655 29 F 4.103069 3.225847 5.419094 6.176267 6.435436 30 C 5.547715 5.033886 6.819665 7.818689 7.678960 31 F 5.073974 4.845681 6.362998 7.607555 7.688203 32 C 6.788814 6.291290 7.995933 8.953345 8.571162 33 S 7.781482 7.532725 8.945024 10.102024 9.703020 34 S 7.602318 7.562282 8.533049 9.675759 8.956530 35 C 6.374213 6.592990 7.245221 8.572739 8.065181 36 C 6.775383 7.157192 7.654637 9.153938 8.891372 37 F 7.962418 8.276813 8.907800 10.418730 10.186992 38 C 6.242740 6.855093 7.011909 8.631288 8.576493 39 C 5.153081 5.910274 5.770812 7.387328 7.336481 40 C 4.598456 5.201625 5.201428 6.642901 6.296667 41 C 5.291462 5.584006 6.035214 7.304449 6.717081 42 F 5.274599 5.356172 5.942596 6.936435 6.036393 43 F 3.826812 4.557123 4.158406 5.510307 5.089717 44 F 7.072665 7.767032 7.821363 9.519790 9.652446 45 C 7.512772 6.827018 8.673030 9.402604 8.847836 46 C 7.202527 6.314375 8.338834 8.847446 8.321077 47 F 8.238642 7.259105 9.301933 9.617845 8.948738 48 F 8.755258 8.103156 9.871803 10.582435 9.871713 49 Cl 3.456717 3.630972 3.899811 4.592391 6.465794 11 12 13 14 15 11 C 0.000000 12 C 1.395456 0.000000 13 F 2.369183 1.338691 0.000000 14 C 2.421899 1.384310 2.342582 0.000000 15 C 2.826820 2.420148 3.628130 1.396116 0.000000 16 C 2.421660 2.761180 4.099622 2.390420 1.395070 17 C 1.395183 2.389543 3.620508 2.763960 2.422633 18 F 2.371469 3.621843 4.738039 4.101627 3.628562 19 F 3.628725 4.099528 5.438101 3.622447 2.370625 20 F 3.627267 2.340620 2.667318 1.337652 2.372251 21 C 4.784557 5.726789 5.962906 6.751478 7.005793 22 C 5.735016 6.724535 7.113156 7.599518 7.653924 23 F 6.887234 7.938083 8.281110 8.866790 8.911067 24 F 5.305143 6.248052 6.287866 7.425680 7.816138 25 S 4.603791 4.061381 5.107572 2.769456 1.777921 26 S 5.485499 4.980986 5.933498 3.813331 3.028124 27 C 5.810854 5.727066 6.867584 4.775649 3.661752 28 C 5.662986 5.802679 6.926478 5.128948 4.135325 29 F 5.173902 5.258854 6.237091 4.763112 4.088703 30 C 6.445888 6.818016 7.992758 6.269452 5.192361 31 F 6.707446 7.231751 8.336330 6.906257 5.973896 32 C 7.279492 7.670225 8.915881 7.017167 5.783828 33 S 8.595363 9.160730 10.419829 8.628980 7.390101 34 S 8.057245 8.871203 10.164752 8.547411 7.307879 35 C 7.431679 8.390374 9.600785 8.309739 7.246295 36 C 8.404562 9.379036 10.524864 9.365850 8.378033 37 F 9.618029 10.528768 11.697419 10.410731 9.355759 38 C 8.333002 9.374360 10.414952 9.539387 8.711585 39 C 7.267835 8.384079 9.357512 8.708997 8.014410 40 C 6.104654 7.252508 8.297406 7.554313 6.813914 41 C 6.197090 7.251812 8.428379 7.325639 6.373348 42 F 5.343848 6.376491 7.614343 6.388882 5.372946 43 F 5.135077 6.378409 7.332706 6.882916 6.329047 44 F 9.496559 10.519774 11.505373 10.708831 9.924149 45 C 7.379492 7.598046 8.856811 6.746774 5.435572 46 C 6.716734 6.711482 7.916850 5.711672 4.446921 47 F 7.256259 7.085470 8.248304 5.933280 4.692955 48 F 8.402837 8.637501 9.918213 7.747021 6.388718 49 Cl 6.489235 6.579579 6.579440 7.075942 7.492379 16 17 18 19 20 16 C 0.000000 17 C 1.386875 0.000000 18 F 2.343334 1.338011 0.000000 19 F 1.338640 2.344056 2.669160 0.000000 20 F 3.622302 4.101264 5.439076 4.740159 0.000000 21 C 6.249052 5.115451 4.735747 6.871406 7.757378 22 C 6.792495 5.786909 5.228708 7.188655 8.644499 23 F 7.982420 6.927039 6.228093 8.310452 9.931185 24 F 7.075930 5.820329 5.416235 7.777907 8.399366 25 S 2.768974 4.064250 5.108116 3.010330 3.012928 26 S 3.779240 4.952567 5.880231 3.854601 3.925325 27 C 3.769760 4.916724 5.476277 3.288075 5.281760 28 C 3.917869 4.760115 5.105852 3.463688 5.811129 29 F 3.961443 4.537014 4.981315 3.923380 5.413898 30 C 4.677409 5.384805 5.397497 3.927637 7.073492 31 F 5.314750 5.723742 5.539333 4.688875 7.785120 32 C 5.239583 6.083151 6.011309 4.212642 7.810051 33 S 6.664916 7.337081 6.988302 5.541999 9.504214 34 S 6.281403 6.714071 6.050780 5.077820 9.614783 35 C 6.098024 6.203765 5.372207 5.133157 9.463982 36 C 7.261121 7.272884 6.417533 6.390985 10.501396 37 F 8.309536 8.451930 7.655318 7.348291 11.491229 38 C 7.571399 7.355731 6.439548 6.903002 10.698887 39 C 6.828568 6.401983 5.424777 6.346677 9.911950 40 C 5.563340 5.140271 4.114426 5.063275 8.800208 41 C 5.126033 5.016182 4.078276 4.332525 8.549818 42 F 4.073277 4.052680 3.147876 3.198207 7.633788 43 F 5.058709 4.341579 3.236452 4.841876 8.163807 44 F 8.825954 8.588194 7.690383 8.191169 11.835708 45 C 5.108757 6.188473 6.311317 4.043841 7.409613 46 C 4.435103 5.664146 6.074577 3.606806 6.223577 47 F 4.927846 6.269062 6.807281 4.175679 6.254905 48 F 6.052507 7.157549 7.206891 4.882749 8.381462 49 Cl 7.407172 6.922493 7.240446 8.110505 7.504833 21 22 23 24 25 21 C 0.000000 22 C 1.382841 0.000000 23 F 2.343838 1.339541 0.000000 24 F 1.339222 2.341298 2.671089 0.000000 25 S 8.614290 9.139267 10.408744 9.507174 0.000000 26 S 8.532385 8.848526 10.146729 9.611450 2.121189 27 C 8.298066 8.370566 9.586786 9.466532 3.023856 28 C 7.338506 7.253344 8.433673 8.576845 4.044152 29 F 6.433217 6.405128 7.642089 7.689046 4.375843 30 C 7.567863 7.255583 8.305063 8.829196 5.147623 31 F 6.922642 6.406719 7.362671 8.217269 6.218889 32 C 8.701376 8.368462 9.348922 9.921217 5.458277 33 S 9.424095 8.872704 9.662606 10.625896 7.154591 34 S 8.853126 8.335170 8.994129 9.907197 7.391790 35 C 7.386231 6.732132 7.302153 8.438405 7.706080 36 C 7.614188 6.735744 7.133489 8.676224 8.869588 37 F 8.876647 7.944398 8.296074 9.957961 9.656411 38 C 6.767831 5.740710 5.982489 7.786983 9.422972 39 C 5.452796 4.472468 4.743523 6.428088 8.953373 40 C 5.113618 4.448238 4.975085 6.088661 7.795885 41 C 6.188174 5.672749 6.313127 7.190704 7.107307 42 F 6.300121 6.073243 6.846601 7.235039 6.115634 43 F 4.040465 3.611260 4.220556 4.917623 7.560502 44 F 7.438740 6.259982 6.303695 8.423283 10.616949 45 C 9.512983 9.342121 10.390793 10.688815 4.730336 46 C 9.338121 9.345771 10.499214 10.488692 3.506247 47 F 10.369326 10.483987 11.660824 11.463834 3.330294 48 F 10.669746 10.476605 11.471018 11.812893 5.521891 49 Cl 4.425547 4.558576 5.531156 5.316042 8.606330 26 27 28 29 30 26 S 0.000000 27 C 1.779198 0.000000 28 C 2.762034 1.395356 0.000000 29 F 2.997125 2.370680 1.336954 0.000000 30 C 4.059468 2.421357 1.387128 2.343364 0.000000 31 F 5.101694 3.628624 2.344180 2.669858 1.338740 32 C 4.605682 2.826737 2.423291 3.628540 1.395079 33 S 6.382013 4.603588 4.064989 5.108616 2.769351 34 S 7.170761 5.475634 4.952391 5.885453 3.783929 35 C 7.387203 5.793043 4.909306 5.476153 3.768895 36 C 8.330881 6.726067 5.682566 6.098861 4.458734 37 F 8.984087 7.290938 6.310516 6.852368 4.972362 38 C 8.852119 7.383413 6.201256 6.331171 5.126184 39 C 8.545300 7.254700 6.067565 6.002402 5.231899 40 C 7.623234 6.391842 5.340778 5.359744 4.645615 41 C 6.998423 5.606608 4.714429 5.068907 3.882631 42 F 6.338257 5.075220 4.453009 4.908475 3.895149 43 F 7.601131 6.626386 5.654216 5.472946 5.264326 44 F 9.896088 8.425834 7.188072 7.244792 6.084691 45 C 4.069595 2.421387 2.764335 4.100975 2.390206 46 C 2.778570 1.395552 2.390547 3.621582 2.761657 47 F 3.022446 2.369124 3.621011 4.737239 4.099679 48 F 5.115358 3.626849 4.101815 5.438604 3.622322 49 Cl 7.625027 7.798849 6.841957 5.529187 7.424988 31 32 33 34 35 31 F 0.000000 32 C 2.370477 0.000000 33 S 3.010746 1.777586 0.000000 34 S 3.871707 3.025248 2.122217 0.000000 35 C 3.305993 3.653454 3.023308 1.778544 0.000000 36 C 3.646401 4.462035 3.523978 2.776762 1.395399 37 F 4.229577 4.729675 3.367402 3.019619 2.369120 38 C 4.077463 5.444973 4.742413 4.068719 2.422140 39 C 4.222435 5.772231 5.455862 4.605611 2.827287 40 C 3.916754 5.160745 5.133023 4.060321 2.421668 41 C 3.451592 4.098645 4.026092 2.763614 1.395481 42 F 3.887661 4.024773 4.343635 3.000759 2.371461 43 F 4.661487 5.927950 6.196143 5.102497 3.628359 44 F 4.927428 6.411429 5.542918 5.113491 3.627222 45 C 3.622300 1.396260 2.769130 3.798955 4.756583 46 C 4.100114 2.420846 4.061563 4.966389 5.705952 47 F 5.438267 3.628567 5.107421 5.915258 6.842985 48 F 4.740233 2.372486 3.012422 3.905226 5.259899 49 Cl 6.823151 8.816743 9.830302 10.218732 8.988273 36 37 38 39 40 36 C 0.000000 37 F 1.338736 0.000000 38 C 1.384541 2.342782 0.000000 39 C 2.420290 3.628201 1.395917 0.000000 40 C 2.760930 4.099413 2.390185 1.395332 0.000000 41 C 2.389667 3.620698 2.764188 2.423140 1.386819 42 F 3.621738 4.737968 4.101729 3.629097 2.343542 43 F 4.099134 5.437751 3.622252 2.370921 1.338500 44 F 2.340490 2.666931 1.337669 2.372315 3.622352 45 C 5.717126 5.961853 6.747655 6.996150 6.226481 46 C 6.716725 7.115629 7.598385 7.644862 6.766470 47 F 7.917677 8.273972 8.853018 8.886834 7.938292 48 F 6.223267 6.275463 7.405956 7.788161 7.033428 49 Cl 9.051212 10.005313 8.370563 7.533948 7.452684 41 42 43 44 45 41 C 0.000000 42 F 1.337882 0.000000 43 F 2.343374 2.668729 0.000000 44 F 4.101494 5.439180 4.740472 0.000000 45 C 5.080815 4.682612 6.846321 7.763039 0.000000 46 C 5.747181 5.164002 7.157542 8.655495 1.384397 47 F 6.869109 6.141714 8.258599 9.932150 2.342775 48 F 5.766502 5.343174 7.731109 8.391145 1.337830 49 Cl 8.199887 8.417530 6.955381 8.787965 9.568192 46 47 48 49 46 C 0.000000 47 F 1.338275 0.000000 48 F 2.340386 2.667316 0.000000 49 Cl 9.124687 10.137978 10.897964 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.103835 4.878340 -0.485472 2 16 0 -1.768913 4.075014 1.362209 3 6 0 -2.569674 2.580441 0.826797 4 6 0 -2.043206 1.335899 1.167022 5 9 0 -0.917545 1.249995 1.884315 6 6 0 -2.676300 0.163963 0.783378 7 9 0 -2.125254 -1.004688 1.130625 8 6 0 -3.850961 0.192349 0.035284 9 16 0 -4.708781 -1.307582 -0.377482 10 16 0 -3.770743 -1.839070 -2.206153 11 6 0 -2.317445 -2.676705 -1.615243 12 6 0 -2.397969 -3.896824 -0.942842 13 9 0 -3.591055 -4.457512 -0.709886 14 6 0 -1.259903 -4.546365 -0.496507 15 6 0 0.009132 -4.008164 -0.717930 16 6 0 0.091523 -2.791737 -1.395971 17 6 0 -1.049885 -2.135453 -1.831748 18 9 0 -0.913557 -0.965083 -2.465721 19 9 0 1.283330 -2.227317 -1.626154 20 9 0 -1.398350 -5.708320 0.151574 21 6 0 -4.376435 1.439824 -0.308825 22 6 0 -3.752207 2.609269 0.084859 23 9 0 -4.294440 3.781891 -0.269132 24 9 0 -5.503746 1.523992 -1.026879 25 16 0 1.475128 -4.881335 -0.218499 26 16 0 1.810917 -4.075873 1.714871 27 6 0 2.695677 -2.583158 1.321742 28 6 0 2.140618 -1.335627 1.609133 29 9 0 0.923734 -1.247223 2.155779 30 6 0 2.834006 -0.165795 1.335580 31 9 0 2.255611 1.005657 1.627783 32 6 0 4.102826 -0.197602 0.756503 33 16 0 5.015178 1.298927 0.460150 34 16 0 4.388253 1.788847 -1.507272 35 6 0 2.859373 2.637775 -1.183134 36 6 0 2.833129 3.877650 -0.543478 37 9 0 3.973916 4.445782 -0.133547 38 6 0 1.639709 4.539751 -0.310398 39 6 0 0.422429 3.995581 -0.723548 40 6 0 0.448146 2.760106 -1.371541 41 6 0 1.642394 2.090161 -1.591115 42 9 0 1.607684 0.901471 -2.204089 43 9 0 -0.690818 2.190993 -1.784402 44 9 0 1.675073 5.720171 0.317868 45 6 0 4.654912 -1.446661 0.465654 46 6 0 3.968567 -2.614714 0.750499 47 9 0 4.546049 -3.786902 0.461584 48 9 0 5.867330 -1.537088 -0.092608 49 17 0 -4.115746 0.181620 3.926080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0514843 0.0487147 0.0306323 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9780.2290241781 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9780.0536976450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.03D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.83D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000770 -0.000254 -0.001307 Ang= 0.18 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81369792. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 5186. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 5190 5120. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 5186. Iteration 1 A^-1*A deviation from orthogonality is 6.10D-15 for 3989 3923. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91717716 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000374976 -0.000086488 -0.000195317 2 16 0.000101860 0.000102021 0.000102539 3 6 0.000131066 -0.000454707 0.000133508 4 6 -0.000049970 0.000733119 0.000213344 5 9 0.000061769 -0.000047738 -0.000056935 6 6 -0.000719953 -0.000596015 -0.000330678 7 9 0.000358085 -0.000018987 0.000010340 8 6 0.000185119 0.000494352 0.000298319 9 16 0.000119922 -0.000268036 -0.000214239 10 16 -0.000036946 0.000028709 0.000156482 11 6 0.000088193 -0.000061201 -0.000146280 12 6 -0.000235774 0.000081636 0.000158712 13 9 -0.000004244 0.000011633 -0.000060389 14 6 0.000546863 -0.000073230 -0.000110139 15 6 -0.000725687 -0.000184672 0.000041602 16 6 0.000301277 0.000170823 0.000106809 17 6 -0.000033875 -0.000044491 -0.000063148 18 9 -0.000051401 0.000099383 -0.000032049 19 9 -0.000033117 -0.000115857 -0.000085016 20 9 -0.000153927 0.000146209 0.000041681 21 6 -0.000144687 0.000098663 0.000065308 22 6 -0.000505806 -0.000041365 0.000136536 23 9 0.000315319 -0.000006846 -0.000040483 24 9 0.000161904 0.000047969 -0.000104237 25 16 0.000226858 0.000180985 -0.000052980 26 16 0.000170902 -0.000299299 -0.000034789 27 6 -0.000027944 0.000582478 0.000248675 28 6 -0.000221250 -0.000231620 -0.000193338 29 9 0.000050017 0.000124242 0.000102492 30 6 0.000245931 0.000011450 0.000059728 31 9 -0.000114631 0.000075976 -0.000007593 32 6 -0.000075695 -0.000389329 -0.000116924 33 16 0.000002973 0.000056199 -0.000008952 34 16 0.000105333 0.000143753 0.000037687 35 6 -0.000251246 0.000023910 -0.000021481 36 6 0.000375141 -0.000085175 0.000187962 37 9 -0.000029102 0.000015444 -0.000014593 38 6 -0.000582183 0.000014292 -0.000189813 39 6 0.000695967 0.000338004 0.000071119 40 6 -0.000129772 -0.000365705 0.000049811 41 6 -0.000093532 0.000003530 -0.000063174 42 9 0.000090892 -0.000093139 0.000024598 43 9 0.000036674 0.000207713 -0.000091333 44 9 0.000140182 -0.000150619 0.000077214 45 6 -0.000120593 0.000599167 0.000191272 46 6 0.000428857 -0.000637505 -0.000091406 47 9 -0.000287687 0.000104621 -0.000066084 48 9 -0.000078514 -0.000135662 -0.000051288 49 17 0.000141408 -0.000108593 -0.000073080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733119 RMS 0.000235010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539269 RMS 0.000121376 Search for a local minimum. Step number 15 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.40D-05 DEPred=-2.26D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 3.5907D+00 1.5733D-01 Trust test= 1.06D+00 RLast= 5.24D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00825 0.00893 0.00967 0.01091 Eigenvalues --- 0.01388 0.01504 0.01696 0.01791 0.01936 Eigenvalues --- 0.01955 0.02024 0.02036 0.02092 0.02121 Eigenvalues --- 0.02161 0.02194 0.02225 0.02269 0.02314 Eigenvalues --- 0.02329 0.02333 0.02341 0.02354 0.02380 Eigenvalues --- 0.02386 0.02405 0.02411 0.02417 0.02426 Eigenvalues --- 0.02440 0.02443 0.02450 0.02453 0.02475 Eigenvalues --- 0.02492 0.02546 0.02584 0.02630 0.02663 Eigenvalues --- 0.03045 0.03411 0.04036 0.06520 0.09378 Eigenvalues --- 0.09942 0.12296 0.12446 0.15104 0.17233 Eigenvalues --- 0.17430 0.21790 0.23874 0.24905 0.24959 Eigenvalues --- 0.24976 0.24984 0.24988 0.24994 0.24995 Eigenvalues --- 0.24995 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25060 Eigenvalues --- 0.25096 0.25186 0.25196 0.25453 0.25859 Eigenvalues --- 0.26112 0.26582 0.27073 0.27658 0.27880 Eigenvalues --- 0.28327 0.29054 0.29357 0.29615 0.29766 Eigenvalues --- 0.29925 0.30060 0.30212 0.30406 0.31353 Eigenvalues --- 0.38831 0.43305 0.43549 0.44045 0.44315 Eigenvalues --- 0.44634 0.44856 0.45157 0.45858 0.46884 Eigenvalues --- 0.47393 0.48046 0.48300 0.48424 0.48976 Eigenvalues --- 0.49283 0.49698 0.50110 0.50198 0.50400 Eigenvalues --- 0.50717 0.50793 0.51148 0.52355 0.52941 Eigenvalues --- 0.54022 0.54129 0.54788 0.55019 0.55514 Eigenvalues --- 0.55809 0.56472 0.56519 0.56823 0.56983 Eigenvalues --- 0.57128 0.57486 0.58004 0.58114 0.59719 Eigenvalues --- 0.60800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.02142298D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95328 0.81311 -0.73971 -0.13470 0.10381 RFO-DIIS coefs: -0.01520 0.04577 0.01448 -0.04085 Iteration 1 RMS(Cart)= 0.00582952 RMS(Int)= 0.00002490 Iteration 2 RMS(Cart)= 0.00004125 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00942 0.00017 -0.00004 0.00036 0.00033 4.00975 R2 3.36213 -0.00032 0.00039 -0.00116 -0.00077 3.36136 R3 3.36012 -0.00006 -0.00035 -0.00007 -0.00043 3.35969 R4 2.63331 0.00012 -0.00021 0.00029 0.00008 2.63339 R5 2.63865 -0.00004 0.00021 -0.00011 0.00011 2.63875 R6 2.52757 -0.00004 0.00009 -0.00015 -0.00006 2.52751 R7 2.61945 -0.00029 0.00034 -0.00047 -0.00014 2.61931 R8 2.52827 -0.00034 0.00042 -0.00056 -0.00014 2.52813 R9 2.63227 0.00027 0.00074 0.00028 0.00102 2.63329 R10 6.53225 -0.00006 0.02144 0.00099 0.02244 6.55469 R11 3.35713 -0.00015 0.00000 -0.00055 -0.00055 3.35658 R12 2.63935 -0.00005 -0.00016 -0.00001 -0.00017 2.63919 R13 4.01158 0.00002 0.00154 -0.00002 0.00152 4.01310 R14 3.36078 -0.00001 -0.00007 -0.00009 -0.00016 3.36063 R15 2.63703 0.00011 0.00012 0.00013 0.00025 2.63728 R16 2.63651 -0.00006 -0.00003 0.00000 -0.00003 2.63649 R17 2.52976 -0.00001 0.00004 -0.00004 0.00000 2.52976 R18 2.61597 -0.00012 -0.00007 -0.00025 -0.00030 2.61566 R19 2.63828 0.00020 0.00017 0.00027 0.00044 2.63872 R20 2.52780 0.00020 0.00011 0.00026 0.00037 2.52816 R21 2.63630 0.00013 -0.00018 0.00039 0.00020 2.63650 R22 3.35978 -0.00026 -0.00036 -0.00063 -0.00098 3.35880 R23 2.62081 -0.00005 -0.00001 -0.00002 -0.00004 2.62078 R24 2.52966 0.00014 -0.00008 0.00023 0.00016 2.52982 R25 2.52847 -0.00008 0.00014 -0.00009 0.00005 2.52852 R26 2.61319 0.00012 -0.00016 0.00011 -0.00004 2.61315 R27 2.53076 0.00018 0.00010 0.00019 0.00029 2.53106 R28 2.53137 0.00030 0.00045 0.00030 0.00075 2.53212 R29 4.00847 0.00013 0.00033 0.00043 0.00076 4.00922 R30 3.36220 -0.00021 0.00036 -0.00091 -0.00055 3.36165 R31 2.63684 -0.00009 -0.00001 -0.00003 -0.00005 2.63679 R32 2.63721 0.00021 0.00032 0.00016 0.00048 2.63769 R33 2.52648 0.00015 -0.00001 0.00025 0.00024 2.52671 R34 2.62129 0.00002 0.00002 -0.00002 -0.00001 2.62128 R35 2.52985 -0.00013 -0.00001 -0.00018 -0.00019 2.52967 R36 2.63632 0.00012 0.00006 0.00029 0.00034 2.63665 R37 3.35915 -0.00006 -0.00022 -0.00028 -0.00049 3.35866 R38 2.63855 0.00014 0.00006 0.00019 0.00026 2.63881 R39 4.01041 -0.00002 0.00099 0.00007 0.00107 4.01148 R40 3.36096 -0.00007 0.00004 -0.00026 -0.00022 3.36074 R41 2.63692 0.00018 -0.00004 0.00030 0.00027 2.63720 R42 2.63708 -0.00010 0.00018 -0.00014 0.00003 2.63710 R43 2.52984 -0.00001 0.00003 -0.00002 0.00001 2.52986 R44 2.61640 -0.00016 0.00009 -0.00032 -0.00022 2.61618 R45 2.63790 0.00025 -0.00002 0.00042 0.00040 2.63830 R46 2.52783 0.00022 0.00010 0.00028 0.00038 2.52821 R47 2.63680 0.00000 0.00005 -0.00004 -0.00000 2.63680 R48 2.62071 -0.00000 -0.00003 0.00001 -0.00004 2.62067 R49 2.52940 0.00023 -0.00005 0.00036 0.00031 2.52970 R50 2.52823 -0.00013 0.00013 -0.00014 -0.00001 2.52822 R51 2.61613 -0.00027 -0.00007 -0.00047 -0.00052 2.61561 R52 2.52813 0.00016 -0.00000 0.00023 0.00023 2.52836 R53 2.52897 0.00031 0.00000 0.00046 0.00046 2.52944 A1 1.76968 0.00029 0.00113 -0.00034 0.00074 1.77043 A2 1.76929 0.00015 0.00129 -0.00095 0.00033 1.76962 A3 2.10254 0.00021 0.00018 0.00095 0.00111 2.10366 A4 2.12239 0.00003 -0.00042 -0.00016 -0.00054 2.12185 A5 2.05798 -0.00023 0.00031 -0.00084 -0.00053 2.05744 A6 2.10163 -0.00018 0.00075 -0.00076 -0.00002 2.10162 A7 2.11176 0.00017 -0.00027 0.00057 0.00031 2.11207 A8 2.06975 0.00001 -0.00045 0.00018 -0.00028 2.06947 A9 2.06981 0.00002 -0.00016 0.00014 -0.00003 2.06978 A10 2.11364 0.00005 0.00002 0.00005 0.00007 2.11370 A11 1.50499 -0.00031 -0.00485 -0.00291 -0.00781 1.49719 A12 2.09963 -0.00006 0.00014 -0.00012 0.00001 2.09964 A13 1.51077 0.00019 0.00929 0.00040 0.00970 1.52047 A14 1.70823 -0.00007 -0.00409 -0.00126 -0.00536 1.70287 A15 2.11154 0.00014 -0.00055 0.00071 0.00012 2.11166 A16 2.05759 -0.00013 -0.00013 -0.00028 -0.00042 2.05717 A17 2.11204 -0.00001 0.00088 -0.00043 0.00046 2.11250 A18 1.77028 0.00043 0.00126 0.00077 0.00199 1.77228 A19 1.76480 0.00037 -0.00062 0.00061 0.00000 1.76481 A20 2.12323 0.00014 0.00008 -0.00002 0.00007 2.12330 A21 2.10382 -0.00011 0.00007 0.00011 0.00014 2.10397 A22 2.05601 -0.00003 -0.00011 -0.00009 -0.00020 2.05581 A23 2.09611 -0.00000 0.00004 -0.00007 -0.00003 2.09608 A24 2.11552 -0.00003 0.00003 -0.00007 -0.00004 2.11548 A25 2.07153 0.00004 -0.00008 0.00015 0.00007 2.07160 A26 2.11211 0.00014 -0.00002 0.00049 0.00046 2.11258 A27 2.06998 -0.00005 0.00015 -0.00019 -0.00004 2.06994 A28 2.10109 -0.00009 -0.00013 -0.00030 -0.00042 2.10067 A29 2.05658 -0.00022 -0.00000 -0.00063 -0.00064 2.05594 A30 2.11253 0.00009 0.00020 0.00002 0.00026 2.11279 A31 2.11304 0.00012 -0.00021 0.00065 0.00041 2.11346 A32 2.11382 0.00008 0.00001 0.00026 0.00027 2.11409 A33 2.09879 -0.00001 -0.00031 0.00012 -0.00019 2.09860 A34 2.07052 -0.00007 0.00030 -0.00037 -0.00007 2.07044 A35 2.11225 0.00006 0.00009 0.00006 0.00015 2.11241 A36 2.10068 -0.00007 -0.00004 -0.00008 -0.00012 2.10056 A37 2.07025 0.00001 -0.00005 0.00002 -0.00004 2.07022 A38 2.11223 -0.00002 0.00015 -0.00008 0.00008 2.11231 A39 2.10010 0.00010 -0.00059 0.00047 -0.00012 2.09997 A40 2.07085 -0.00008 0.00043 -0.00039 0.00004 2.07090 A41 2.11310 0.00016 -0.00008 0.00059 0.00050 2.11360 A42 2.09590 0.00000 -0.00043 0.00009 -0.00034 2.09557 A43 2.07412 -0.00017 0.00046 -0.00066 -0.00019 2.07394 A44 1.77223 0.00005 0.00049 -0.00033 0.00014 1.77237 A45 1.76798 0.00054 0.00025 0.00039 0.00065 1.76863 A46 2.10224 -0.00007 0.00040 0.00006 0.00042 2.10266 A47 2.12357 0.00026 -0.00013 0.00031 0.00022 2.12379 A48 2.05709 -0.00019 -0.00025 -0.00040 -0.00065 2.05644 A49 2.10064 -0.00015 -0.00042 -0.00011 -0.00053 2.10011 A50 2.11127 0.00015 0.00017 0.00033 0.00051 2.11177 A51 2.07128 -0.00000 0.00025 -0.00023 0.00002 2.07130 A52 2.07026 -0.00005 0.00019 -0.00026 -0.00008 2.07018 A53 2.11445 -0.00002 -0.00002 -0.00006 -0.00008 2.11437 A54 2.09843 0.00006 -0.00017 0.00033 0.00015 2.09858 A55 2.11392 -0.00004 -0.00068 -0.00001 -0.00074 2.11318 A56 2.05610 -0.00014 -0.00001 -0.00031 -0.00033 2.05577 A57 2.11234 0.00018 0.00074 0.00035 0.00113 2.11348 A58 1.76939 0.00007 -0.00035 -0.00031 -0.00069 1.76869 A59 1.76723 0.00023 -0.00131 0.00098 -0.00035 1.76688 A60 2.12214 0.00021 -0.00080 0.00075 -0.00003 2.12211 A61 2.10491 -0.00014 0.00090 -0.00058 0.00027 2.10517 A62 2.05590 -0.00008 -0.00003 -0.00022 -0.00026 2.05564 A63 2.09604 -0.00003 0.00012 -0.00013 -0.00001 2.09602 A64 2.11565 -0.00001 0.00008 -0.00007 0.00000 2.11565 A65 2.07147 0.00005 -0.00020 0.00021 0.00001 2.07148 A66 2.11228 0.00014 0.00001 0.00042 0.00042 2.11270 A67 2.06948 -0.00006 -0.00000 -0.00018 -0.00018 2.06931 A68 2.10141 -0.00008 0.00000 -0.00024 -0.00024 2.10117 A69 2.11186 0.00014 -0.00038 0.00055 0.00021 2.11207 A70 2.11446 0.00008 0.00054 -0.00005 0.00046 2.11492 A71 2.05618 -0.00022 -0.00012 -0.00053 -0.00065 2.05553 A72 2.11430 0.00010 0.00019 0.00020 0.00040 2.11470 A73 2.09906 0.00000 -0.00041 0.00006 -0.00035 2.09871 A74 2.06978 -0.00010 0.00022 -0.00026 -0.00004 2.06974 A75 2.11196 0.00008 -0.00013 0.00021 0.00009 2.11204 A76 2.10045 -0.00003 -0.00007 -0.00000 -0.00007 2.10038 A77 2.07078 -0.00004 0.00020 -0.00021 -0.00001 2.07077 A78 2.11284 0.00009 -0.00003 0.00022 0.00019 2.11303 A79 2.10102 -0.00011 -0.00012 -0.00032 -0.00044 2.10058 A80 2.06932 0.00002 0.00014 0.00011 0.00025 2.06957 A81 2.11454 0.00011 0.00014 0.00023 0.00037 2.11490 A82 2.09643 -0.00006 -0.00015 -0.00021 -0.00036 2.09606 A83 2.07221 -0.00004 0.00002 -0.00002 -0.00000 2.07221 D1 -1.45611 0.00006 -0.00481 0.00303 -0.00171 -1.45782 D2 -1.64398 0.00016 0.00008 0.00232 0.00240 -1.64158 D3 1.53831 0.00019 -0.00118 0.00300 0.00181 1.54012 D4 1.97505 0.00003 -0.00180 -0.00070 -0.00251 1.97254 D5 -1.19246 -0.00001 0.00230 -0.00304 -0.00076 -1.19322 D6 -0.01722 0.00001 0.00269 -0.00114 0.00155 -0.01567 D7 3.11375 0.00002 0.00577 -0.00231 0.00346 3.11722 D8 -3.13383 0.00004 -0.00124 0.00111 -0.00014 -3.13397 D9 -0.00286 0.00005 0.00184 -0.00006 0.00178 -0.00109 D10 -3.12459 0.00004 -0.00537 0.00274 -0.00265 -3.12723 D11 0.02854 -0.00002 -0.00095 0.00011 -0.00085 0.02768 D12 -0.00827 0.00001 -0.00139 0.00048 -0.00092 -0.00919 D13 -3.13833 -0.00004 0.00303 -0.00215 0.00088 -3.13746 D14 3.13612 0.00010 -0.00205 0.00353 0.00148 3.13760 D15 0.01084 -0.00013 -0.00182 -0.00086 -0.00268 0.00816 D16 -1.68085 0.00014 0.00590 0.00236 0.00827 -1.67259 D17 -0.01591 0.00011 0.00099 0.00237 0.00336 -0.01255 D18 -3.14119 -0.00011 0.00121 -0.00202 -0.00080 3.14120 D19 1.45031 0.00015 0.00894 0.00120 0.01015 1.46045 D20 -3.08146 0.00011 -0.00143 0.00126 -0.00018 -3.08164 D21 -0.00743 0.00013 0.00126 0.00133 0.00258 -0.00485 D22 0.07672 -0.00012 -0.00119 -0.00321 -0.00441 0.07232 D23 -3.13243 -0.00010 0.00150 -0.00314 -0.00165 -3.13409 D24 -1.50475 -0.00029 -0.00969 -0.00292 -0.01258 -1.51733 D25 1.56928 -0.00027 -0.00700 -0.00285 -0.00983 1.55945 D26 -1.55043 -0.00005 0.00304 -0.00118 0.00186 -1.54858 D27 1.66084 -0.00007 0.00033 -0.00126 -0.00095 1.65989 D28 -0.00371 -0.00007 -0.00081 -0.00091 -0.00171 -0.00542 D29 -3.14136 -0.00004 0.00050 -0.00103 -0.00053 3.14130 D30 3.07030 -0.00004 0.00180 -0.00079 0.00103 3.07133 D31 -0.06735 -0.00001 0.00311 -0.00091 0.00221 -0.06514 D32 1.45374 -0.00013 -0.00220 0.00131 -0.00093 1.45281 D33 1.17396 -0.00000 0.00082 -0.00157 -0.00073 1.17323 D34 -1.98489 -0.00001 0.00260 -0.00201 0.00061 -1.98428 D35 -0.01734 0.00006 0.00008 0.00147 0.00155 -0.01579 D36 3.13215 0.00003 0.00039 0.00115 0.00154 3.13369 D37 3.14106 0.00006 -0.00165 0.00189 0.00024 3.14130 D38 0.00736 0.00004 -0.00134 0.00157 0.00024 0.00759 D39 -3.12165 -0.00006 -0.00035 -0.00187 -0.00222 -3.12386 D40 0.02197 -0.00006 -0.00112 -0.00144 -0.00256 0.01940 D41 0.00334 -0.00006 0.00137 -0.00229 -0.00092 0.00241 D42 -3.13623 -0.00006 0.00059 -0.00186 -0.00127 -3.13750 D43 -0.01249 0.00000 0.00039 -0.00007 0.00033 -0.01216 D44 3.13242 0.00003 -0.00042 0.00094 0.00052 3.13294 D45 3.13689 -0.00002 0.00070 -0.00038 0.00032 3.13721 D46 -0.00139 0.00001 -0.00011 0.00063 0.00052 -0.00088 D47 0.00655 -0.00002 0.00055 -0.00076 -0.00021 0.00634 D48 -3.08674 -0.00004 0.00047 -0.00146 -0.00100 -3.08773 D49 -3.13842 -0.00005 0.00138 -0.00179 -0.00041 -3.13882 D50 0.05148 -0.00007 0.00129 -0.00249 -0.00119 0.05029 D51 0.00413 -0.00000 -0.00052 0.00005 -0.00048 0.00365 D52 3.13339 0.00004 -0.00045 0.00083 0.00037 3.13376 D53 3.09740 0.00001 -0.00043 0.00073 0.00031 3.09771 D54 -0.05652 0.00006 -0.00036 0.00151 0.00115 -0.05537 D55 -1.62151 0.00005 -0.00095 0.00243 0.00149 -1.62002 D56 1.56996 0.00005 -0.00105 0.00174 0.00071 1.57066 D57 -0.00916 0.00004 -0.00045 0.00151 0.00106 -0.00809 D58 3.13045 0.00005 0.00031 0.00109 0.00140 3.13185 D59 -3.13862 0.00000 -0.00051 0.00074 0.00023 -3.13839 D60 0.00099 0.00000 0.00025 0.00032 0.00057 0.00156 D61 0.01171 -0.00001 0.00091 0.00001 0.00093 0.01263 D62 -3.14128 0.00005 -0.00346 0.00262 -0.00085 3.14106 D63 -3.13377 -0.00003 -0.00038 0.00014 -0.00023 -3.13400 D64 -0.00356 0.00003 -0.00475 0.00274 -0.00201 -0.00557 D65 -1.46310 -0.00006 -0.00331 0.00038 -0.00287 -1.46598 D66 2.01720 0.00005 0.00116 0.00200 0.00315 2.02035 D67 -1.15101 -0.00002 0.00183 0.00081 0.00263 -1.14838 D68 -0.02663 -0.00003 0.00108 -0.00067 0.00042 -0.02621 D69 3.11537 -0.00006 0.00136 -0.00148 -0.00012 3.11525 D70 3.14059 0.00003 0.00044 0.00047 0.00091 3.14150 D71 -0.00060 -0.00000 0.00072 -0.00034 0.00038 -0.00022 D72 -3.12612 0.00007 -0.00103 0.00148 0.00044 -3.12568 D73 0.02108 0.00004 -0.00334 0.00308 -0.00026 0.02082 D74 -0.01048 0.00000 -0.00038 0.00032 -0.00006 -0.01054 D75 3.13672 -0.00002 -0.00268 0.00192 -0.00076 3.13596 D76 3.13907 0.00002 -0.00094 0.00052 -0.00042 3.13865 D77 0.00799 -0.00001 -0.00025 -0.00003 -0.00028 0.00771 D78 -0.00212 -0.00002 -0.00067 -0.00028 -0.00095 -0.00307 D79 -3.13320 -0.00004 0.00002 -0.00083 -0.00081 -3.13401 D80 -3.10266 0.00002 -0.00157 -0.00043 -0.00199 -3.10465 D81 -0.00424 0.00002 -0.00056 0.00042 -0.00014 -0.00438 D82 0.04962 -0.00001 -0.00087 -0.00098 -0.00185 0.04777 D83 -3.13515 -0.00001 0.00014 -0.00014 0.00001 -3.13515 D84 -1.58141 0.00006 -0.00286 0.00253 -0.00033 -1.58174 D85 1.60475 0.00007 -0.00388 0.00168 -0.00221 1.60254 D86 -0.00683 -0.00001 0.00090 -0.00044 0.00046 -0.00637 D87 3.13920 0.00002 0.00172 -0.00083 0.00089 3.14009 D88 3.09162 -0.00002 0.00187 0.00039 0.00227 3.09389 D89 -0.04553 0.00001 0.00269 0.00000 0.00269 -0.04283 D90 1.45797 0.00011 -0.00125 -0.00039 -0.00173 1.45624 D91 1.18222 0.00001 0.00131 -0.00153 -0.00022 1.18199 D92 -1.98366 -0.00006 0.00291 -0.00424 -0.00132 -1.98497 D93 -0.02294 -0.00004 -0.00046 -0.00100 -0.00145 -0.02439 D94 3.12689 -0.00007 0.00113 -0.00270 -0.00156 3.12532 D95 -3.14091 0.00003 -0.00203 0.00164 -0.00039 -3.14130 D96 0.00892 -0.00000 -0.00045 -0.00006 -0.00051 0.00841 D97 -3.11409 0.00004 -0.00040 0.00202 0.00160 -3.11248 D98 0.02827 0.00002 -0.00145 0.00180 0.00035 0.02863 D99 0.00412 -0.00002 0.00113 -0.00057 0.00055 0.00468 D100 -3.13670 -0.00004 0.00009 -0.00079 -0.00070 -3.13740 D101 -0.01433 0.00002 0.00009 0.00008 0.00018 -0.01415 D102 3.13125 0.00003 -0.00138 0.00165 0.00027 3.13151 D103 3.13538 -0.00001 0.00165 -0.00159 0.00007 3.13545 D104 -0.00223 -0.00000 0.00018 -0.00003 0.00016 -0.00207 D105 -3.09593 0.00001 -0.00163 0.00116 -0.00048 -3.09640 D106 0.00628 -0.00001 -0.00040 0.00051 0.00011 0.00640 D107 0.04161 0.00000 -0.00013 -0.00043 -0.00057 0.04104 D108 -3.13936 -0.00003 0.00110 -0.00108 0.00002 -3.13934 D109 3.10890 -0.00003 0.00229 -0.00178 0.00053 3.10942 D110 -0.04347 0.00001 0.00234 -0.00121 0.00115 -0.04232 D111 0.00675 -0.00000 0.00108 -0.00115 -0.00006 0.00669 D112 3.13757 0.00004 0.00114 -0.00057 0.00056 3.13813 D113 -0.01208 0.00002 -0.00148 0.00120 -0.00028 -0.01236 D114 3.12875 0.00005 -0.00046 0.00141 0.00095 3.12970 D115 3.14011 -0.00002 -0.00153 0.00064 -0.00089 3.13922 D116 -0.00224 0.00000 -0.00051 0.00085 0.00034 -0.00190 D117 0.01444 0.00000 -0.00044 0.00008 -0.00037 0.01407 D118 -3.13268 0.00003 0.00183 -0.00151 0.00032 -3.13236 D119 -3.13152 -0.00003 -0.00125 0.00046 -0.00079 -3.13230 D120 0.00455 -0.00000 0.00102 -0.00112 -0.00010 0.00445 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.062675 0.001800 NO RMS Displacement 0.005861 0.001200 NO Predicted change in Energy=-1.267620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.471138 -2.283110 -0.601250 2 16 0 4.218065 -1.424168 1.322419 3 6 0 3.702746 0.225486 0.905380 4 6 0 2.412842 0.660738 1.203081 5 9 0 1.538889 -0.163565 1.790997 6 6 0 2.009613 1.953723 0.908433 7 9 0 0.758655 2.318850 1.211037 8 6 0 2.877057 2.856600 0.296768 9 16 0 2.387965 4.538617 0.002501 10 16 0 1.481575 4.388878 -1.912147 11 6 0 -0.155617 3.849196 -1.475185 12 6 0 -1.037786 4.676100 -0.778280 13 9 0 -0.654591 5.903245 -0.404953 14 6 0 -2.313361 4.249873 -0.451008 15 6 0 -2.765671 2.981521 -0.820458 16 6 0 -1.886871 2.156480 -1.522976 17 6 0 -0.604890 2.579808 -1.840292 18 9 0 0.199914 1.743189 -2.505650 19 9 0 -2.266619 0.927403 -1.893572 20 9 0 -3.112353 5.081798 0.226742 21 6 0 4.168556 2.418959 -0.004865 22 6 0 4.574664 1.132755 0.300017 23 9 0 5.823632 0.759084 -0.009626 24 9 0 5.042538 3.245933 -0.593253 25 16 0 -4.429982 2.464114 -0.471876 26 16 0 -4.190358 1.495592 1.400472 27 6 0 -3.675907 -0.129114 0.890391 28 6 0 -2.406397 -0.605336 1.219796 29 9 0 -1.550603 0.166678 1.897580 30 6 0 -2.005373 -1.881980 0.854471 31 9 0 -0.775608 -2.288866 1.192232 32 6 0 -2.853471 -2.727631 0.138687 33 16 0 -2.359026 -4.382601 -0.280214 34 16 0 -1.449245 -4.079637 -2.174076 35 6 0 0.187533 -3.574990 -1.695442 36 6 0 1.072788 -4.458001 -1.075638 37 9 0 0.689363 -5.711098 -0.801842 38 6 0 2.351914 -4.062463 -0.723474 39 6 0 2.805496 -2.769703 -0.992195 40 6 0 1.924102 -1.888763 -1.619921 41 6 0 0.637664 -2.280584 -1.958690 42 9 0 -0.169945 -1.390686 -2.546703 43 9 0 2.306127 -0.636109 -1.897285 44 9 0 3.152539 -4.949047 -0.121092 45 6 0 -4.122212 -2.248151 -0.193462 46 6 0 -4.526977 -0.978909 0.182008 47 9 0 -5.757262 -0.570849 -0.151942 48 9 0 -4.976384 -3.015223 -0.880561 49 17 0 2.832430 2.686366 4.197403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.121869 0.000000 3 C 3.025461 1.777873 0.000000 4 C 4.019756 2.760417 1.393529 0.000000 5 F 4.337442 2.997776 2.370222 1.337503 0.000000 6 C 5.127280 4.056943 2.419403 1.386081 2.341668 7 F 6.184251 5.098049 3.625365 2.342165 2.665991 8 C 5.455653 4.601655 2.823992 2.420476 3.625577 9 S 7.158218 6.375441 4.598580 4.059551 5.101976 10 S 7.427743 7.193211 5.495989 4.946810 5.868671 11 C 7.731482 7.400273 5.803906 4.892479 5.444406 12 C 8.877511 8.321669 6.716794 5.652943 6.054982 13 F 9.660644 8.967584 7.276009 6.283216 6.814671 14 C 9.419759 8.831721 7.364035 6.160754 6.272548 15 C 8.951861 8.530802 7.239797 6.024760 5.936371 16 C 7.809214 7.628076 6.392923 5.306238 5.301025 17 C 7.137875 7.021072 5.624702 4.695919 5.030720 18 F 6.170995 6.389976 5.119412 4.452352 4.887714 19 F 7.574620 7.610755 6.630244 5.617626 5.408156 20 F 10.603621 9.862207 8.395826 7.143304 7.182951 21 C 4.749388 4.066172 2.420093 2.762789 4.099963 22 C 3.534280 2.776747 1.396368 2.389937 3.622070 23 F 3.381450 3.019731 2.370680 3.621301 4.738412 24 F 5.558496 5.114625 3.628229 4.101871 5.439198 25 S 10.088747 9.650230 8.546903 7.271993 6.903095 26 S 9.659555 8.901273 8.009955 6.658693 5.977423 27 C 8.557981 8.011154 7.387183 6.147723 5.292105 28 C 7.309694 6.675665 6.173390 4.982799 4.010825 29 F 6.964695 6.011582 5.346549 4.054050 3.108920 30 C 6.650205 6.257775 6.084951 5.109557 4.048682 31 F 5.544813 5.069656 5.143919 4.343558 3.198800 32 C 7.375297 7.287445 7.231368 6.352010 5.347653 33 S 7.152767 7.387752 7.706178 7.099730 6.106057 34 S 6.383747 7.169058 7.386484 6.985132 6.323478 35 C 4.606027 5.475282 5.793497 5.594178 5.061545 36 C 4.062509 4.984735 5.725046 5.761058 5.184306 37 F 5.108146 5.944913 6.872998 6.898579 6.182202 38 C 2.769864 3.824761 4.781675 5.101368 4.710093 39 C 1.778757 3.027087 3.657459 4.091618 4.017761 40 C 2.771389 3.759718 3.743096 3.835122 3.841752 41 C 4.066716 4.931368 4.886513 4.668986 4.399333 42 F 5.110858 5.850287 5.433840 4.993997 4.820953 43 F 3.013237 3.826622 3.247741 3.362360 3.796759 44 F 3.012719 3.955230 5.303976 5.811220 5.400073 45 C 8.603092 8.516869 8.279873 7.288271 6.350720 46 C 9.125816 8.830319 8.348782 7.203618 6.328378 47 F 10.380457 10.119735 9.552163 8.372783 7.561397 48 F 9.479962 9.587620 9.434992 8.512045 7.597234 49 Cl 7.099867 5.204037 4.201284 3.639393 3.947928 6 7 8 9 10 6 C 0.000000 7 F 1.337828 0.000000 8 C 1.393477 2.369111 0.000000 9 S 2.765056 3.007087 1.776228 0.000000 10 S 3.763572 3.816007 3.028953 2.123639 0.000000 11 C 3.736666 3.223917 3.649956 3.021368 1.778367 12 C 4.420744 3.569483 4.448855 3.516290 2.777649 13 F 4.941830 4.178106 4.716672 3.359372 3.021283 14 C 5.080205 3.991055 5.425939 4.731967 4.068881 15 C 5.181580 4.121526 5.753623 5.446262 4.605599 16 C 4.597330 3.807886 5.147489 5.126000 4.059739 17 C 3.844879 3.352307 4.094825 4.023680 2.762469 18 F 3.869793 3.802281 4.032410 4.346586 2.999095 19 F 5.214472 4.552691 5.914117 6.188789 5.102069 20 F 6.040206 4.856688 6.389792 5.531621 5.114603 21 C 2.389894 3.621583 1.396597 2.768304 3.839032 22 C 2.761094 4.098622 2.419405 4.058332 5.006316 23 F 4.100822 5.438464 3.629843 5.107722 5.970633 24 F 3.622637 4.739894 2.373400 3.012094 3.965635 25 S 6.605613 5.456670 7.357830 7.142338 6.381661 26 S 6.236316 5.020595 7.281405 7.381644 7.177422 27 C 6.055053 5.075498 7.225524 7.703675 7.407165 28 C 5.113401 4.309117 6.383718 7.136383 7.061697 29 F 4.104519 3.230458 5.422402 6.182030 6.444773 30 C 5.552985 5.041227 6.826660 7.826323 7.690035 31 F 5.083066 4.856477 6.373353 7.618279 7.702228 32 C 6.793907 6.297965 8.002972 8.960444 8.581564 33 S 7.787612 7.540107 8.952960 10.109500 9.713509 34 S 7.607036 7.567989 8.540102 9.681734 8.965158 35 C 6.377053 6.596298 7.250364 8.576452 8.071226 36 C 6.776753 7.159139 7.657824 9.155938 8.895736 37 F 7.963515 8.278680 8.910577 10.420598 10.191657 38 C 6.242979 6.855798 7.013565 8.631738 8.578787 39 C 5.153307 5.910767 5.772506 7.387509 7.337872 40 C 4.600498 5.203518 5.205793 6.645196 6.299999 41 C 5.294525 5.587182 6.040912 7.308305 6.722802 42 F 5.279536 5.361303 5.950545 6.942476 6.044298 43 F 3.829778 4.559399 4.163994 5.513045 5.092209 44 F 7.072089 7.767083 7.821676 9.519223 9.653851 45 C 7.514599 6.830299 8.676899 9.406436 8.854743 46 C 7.201044 6.314429 8.339305 8.848262 8.324741 47 F 8.235424 7.257082 9.300549 9.616404 8.949747 48 F 8.757572 8.106651 9.876281 10.586498 9.878771 49 Cl 3.468590 3.654311 3.904602 4.607123 6.484594 11 12 13 14 15 11 C 0.000000 12 C 1.395589 0.000000 13 F 2.369280 1.338692 0.000000 14 C 2.421846 1.384149 2.342494 0.000000 15 C 2.827351 2.420529 3.628467 1.396350 0.000000 16 C 2.421738 2.761160 4.099602 2.390252 1.395176 17 C 1.395169 2.389500 3.620484 2.763711 2.422893 18 F 2.371398 3.621834 4.738056 4.101411 3.628779 19 F 3.628809 4.099589 5.438164 3.622427 2.370660 20 F 3.627417 2.340617 2.667285 1.337847 2.372336 21 C 4.786010 5.727028 5.963478 6.750299 7.004653 22 C 5.736371 6.724404 7.113344 7.597719 7.652053 23 F 6.888257 7.938067 8.281670 8.865161 8.909142 24 F 5.306839 6.248996 6.289200 7.425454 7.815987 25 S 4.603833 4.061251 5.107414 2.769378 1.777400 26 S 5.485253 4.980091 5.932000 3.812763 3.028242 27 C 5.815096 5.730116 6.869907 4.778222 3.664912 28 C 5.672018 5.810247 6.933272 5.135493 4.142132 29 F 5.184831 5.268595 6.246015 4.771807 4.097250 30 C 6.457188 6.827189 8.001281 6.276842 5.199719 31 F 6.721259 7.243094 8.347235 6.915203 5.982329 32 C 7.289558 7.678071 8.923152 7.023177 5.789826 33 S 8.604967 9.168087 10.426855 8.634284 7.395101 34 S 8.064014 8.875837 10.169524 8.549643 7.309256 35 C 7.435375 8.391846 9.602680 8.308523 7.243952 36 C 8.407029 9.379485 10.525639 9.363932 8.375284 37 F 9.621154 10.529838 11.698577 10.409628 9.354102 38 C 8.333494 9.373129 10.414215 9.535929 8.707284 39 C 7.267138 8.381919 9.356126 8.704598 8.008993 40 C 6.104945 7.251108 8.297059 7.550185 6.808287 41 C 6.199780 7.252307 8.429655 7.323149 6.369302 42 F 5.348338 6.378586 7.617310 6.387650 5.369722 43 F 5.133840 6.376009 7.331852 6.877805 6.322178 44 F 9.496660 10.518278 11.504219 10.705374 9.920093 45 C 7.386091 7.602694 8.860835 6.750007 5.439008 46 C 6.720541 6.713846 7.918582 5.713227 4.448836 47 F 7.257148 7.084930 8.247131 5.932053 4.692107 48 F 8.409139 8.641728 9.921853 7.749698 6.391542 49 Cl 6.516046 6.610222 6.609789 7.108547 7.523614 16 17 18 19 20 16 C 0.000000 17 C 1.386856 0.000000 18 F 2.343315 1.338037 0.000000 19 F 1.338723 2.344061 2.669069 0.000000 20 F 3.622266 4.101214 5.439062 4.740253 0.000000 21 C 6.248339 5.116683 4.739273 6.870475 7.756029 22 C 6.791373 5.788148 5.232861 7.187291 8.642368 23 F 7.980902 6.927646 6.230956 8.308414 9.929429 24 F 7.075874 5.821707 5.419087 7.777543 8.399109 25 S 2.768911 4.064145 5.108024 3.010455 3.012720 26 S 3.780130 4.953146 5.881631 3.856726 3.924362 27 C 3.774776 4.921995 5.482755 3.294354 5.283146 28 C 3.926873 4.770189 5.117360 3.473022 5.816187 29 F 3.971472 4.548544 4.993809 3.932456 5.421178 30 C 4.687799 5.397282 5.412537 3.938606 7.079100 31 F 5.326196 5.738409 5.557287 4.699967 7.792256 32 C 5.248808 6.094373 6.025272 4.223002 7.814215 33 S 6.672853 7.347515 7.001860 5.550460 9.507858 34 S 6.285269 6.721053 6.060938 5.081066 9.615704 35 C 6.097757 6.207290 5.379555 5.131633 9.461713 36 C 7.260237 7.275304 6.423519 6.389306 10.498541 37 F 8.309981 8.455329 7.662174 7.348428 11.489022 38 C 7.568471 7.355932 6.443046 6.899184 10.694795 39 C 6.824025 6.400568 5.426398 6.340932 9.907210 40 C 5.558498 5.139308 4.116845 5.056463 8.795724 41 C 5.123539 5.018104 4.084303 4.327849 8.546544 42 F 4.071638 4.056231 3.155891 3.193142 7.631698 43 F 5.051721 4.338132 3.235320 4.832658 8.158791 44 F 8.823233 8.588223 7.693512 8.187895 11.831641 45 C 5.115187 6.196192 6.321217 4.051882 7.411110 46 C 4.439346 5.668944 6.080857 3.612655 6.223772 47 F 4.929299 6.270893 6.810482 4.178830 6.252309 48 F 6.058407 7.164873 7.216471 4.890125 8.382272 49 Cl 7.434737 6.948401 7.262964 8.135983 7.539542 21 22 23 24 25 21 C 0.000000 22 C 1.382822 0.000000 23 F 2.344032 1.339938 0.000000 24 F 1.339377 2.341443 2.671170 0.000000 25 S 8.611329 9.135205 10.404682 9.505504 0.000000 26 S 8.526372 8.841282 10.139568 9.606508 2.121589 27 C 8.296370 8.367363 9.583328 9.465908 3.024770 28 C 7.340038 7.252734 8.432467 8.579396 4.046995 29 F 6.434349 6.403468 7.639877 7.691265 4.379881 30 C 7.573238 7.258990 8.307539 8.835408 5.150384 31 F 6.931191 6.413186 7.367797 8.226346 6.222100 32 C 8.707287 8.372920 9.352609 9.928049 5.460072 33 S 9.431138 8.878732 9.667784 10.633704 7.155634 34 S 8.859848 8.341322 8.999600 9.914949 7.389381 35 C 7.391482 6.737332 7.306968 8.444577 7.699956 36 C 7.617277 6.738851 7.136167 8.679989 8.863446 37 F 8.879064 7.946570 8.297685 9.961026 9.651459 38 C 6.769447 5.742686 5.984122 7.789034 9.415605 39 C 5.454811 4.475372 4.746254 6.430504 8.945150 40 C 5.118832 4.454348 4.981012 6.094570 7.787164 41 C 6.194378 5.679138 6.319232 7.197896 7.099564 42 F 6.308480 6.081355 6.854286 7.244596 6.108380 43 F 4.047633 3.619845 4.228790 4.925311 7.551048 44 F 7.438636 6.260040 6.303168 8.423344 10.610025 45 C 9.516003 9.343966 10.392164 10.692868 4.730505 46 C 9.337704 9.344138 10.497259 10.489324 3.505906 47 F 10.367374 10.481184 11.657877 11.462908 3.327917 48 F 10.673664 10.479599 11.473634 11.817927 5.521658 49 Cl 4.417668 4.542983 5.510063 5.305476 8.636792 26 27 28 29 30 26 S 0.000000 27 C 1.778908 0.000000 28 C 2.762075 1.395332 0.000000 29 F 2.996904 2.370409 1.337079 0.000000 30 C 4.059590 2.421675 1.387120 2.343479 0.000000 31 F 5.101569 3.628687 2.344036 2.669800 1.338642 32 C 4.605972 2.827322 2.423388 3.628801 1.395257 33 S 6.382134 4.603982 4.064481 5.108060 2.768698 34 S 7.167585 5.473172 4.950280 5.883864 3.782998 35 C 7.379797 5.786774 4.903664 5.470923 3.765259 36 C 8.323286 6.719719 5.675981 6.091786 4.453794 37 F 8.977652 7.285450 6.303931 6.844894 4.966600 38 C 8.843328 7.376342 6.194316 6.323385 5.121559 39 C 8.535782 7.247442 6.061453 5.995726 5.229023 40 C 7.613360 6.384209 5.335203 5.354551 4.643644 41 C 6.989512 5.599373 4.709091 5.064427 3.880516 42 F 6.330443 5.069215 4.450281 4.907469 3.895914 43 F 7.591025 6.619132 5.650222 5.469902 5.264350 44 F 9.887703 8.419176 7.181056 7.236382 6.079694 45 C 4.069506 2.421620 2.764084 4.100857 2.390241 46 C 2.778690 1.395807 2.390276 3.621375 2.761563 47 F 3.022475 2.369310 3.620933 4.737137 4.099829 48 F 5.115505 3.627277 4.101693 5.438615 3.622358 49 Cl 7.652472 7.824430 6.866349 5.554186 7.446430 31 32 33 34 35 31 F 0.000000 32 C 2.370651 0.000000 33 S 3.009823 1.777324 0.000000 34 S 3.872038 3.024673 2.122781 0.000000 35 C 3.304605 3.650993 3.023254 1.778426 0.000000 36 C 3.642107 4.459178 3.523596 2.776756 1.395544 37 F 4.223048 4.726240 3.365958 3.019658 2.369243 38 C 4.073938 5.442530 4.742565 4.068581 2.422168 39 C 4.222230 5.771011 5.457164 4.606038 2.827857 40 C 3.918765 5.159613 5.134124 4.060356 2.421722 41 C 3.453363 4.097178 4.026899 2.763725 1.395495 42 F 3.892710 4.024929 4.345182 3.000986 2.371417 43 F 4.666241 5.927992 6.197965 5.102677 3.628526 44 F 4.922572 6.408926 5.542881 5.113417 3.627378 45 C 3.622370 1.396398 2.769879 3.797621 4.752930 46 C 4.099916 2.420853 4.061870 4.963676 5.700092 47 F 5.438315 3.628798 5.108221 5.912667 6.837239 48 F 4.740315 2.372412 3.013420 3.904724 5.257699 49 Cl 6.841193 8.838212 9.847363 10.232657 8.995870 36 37 38 39 40 36 C 0.000000 37 F 1.338742 0.000000 38 C 1.384425 2.342694 0.000000 39 C 2.420659 3.628505 1.396128 0.000000 40 C 2.760791 4.099278 2.389898 1.395332 0.000000 41 C 2.389615 3.620690 2.763965 2.423395 1.386798 42 F 3.621718 4.738028 4.101503 3.629247 2.343510 43 F 4.099157 5.437778 3.622130 2.370819 1.338662 44 F 2.340437 2.666716 1.337870 2.372509 3.622276 45 C 5.713991 5.959310 6.744401 6.993077 6.222689 46 C 6.711417 7.111384 7.592585 7.638773 6.759526 47 F 7.912822 8.270641 8.847415 8.880417 7.930650 48 F 6.221908 6.274921 7.404414 7.786552 7.030808 49 Cl 9.052252 10.005127 8.366158 7.530029 7.456414 41 42 43 44 45 41 C 0.000000 42 F 1.337875 0.000000 43 F 2.343466 2.668719 0.000000 44 F 4.101470 5.439156 4.740539 0.000000 45 C 5.076762 4.679039 6.842897 7.760289 0.000000 46 C 5.740250 5.157436 7.150684 8.650366 1.384120 47 F 6.861677 6.133932 8.250377 9.927443 2.342745 48 F 5.763644 5.340131 7.728446 8.390224 1.337951 49 Cl 8.208840 8.433241 6.961397 8.777892 9.591465 46 47 48 49 46 C 0.000000 47 F 1.338521 0.000000 48 F 2.340426 2.667512 0.000000 49 Cl 9.149781 10.164106 10.921145 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.096303 4.872730 -0.495189 2 16 0 -1.762853 4.076357 1.355170 3 6 0 -2.566832 2.581894 0.825049 4 6 0 -2.042378 1.336653 1.165996 5 9 0 -0.916172 1.249339 1.882202 6 6 0 -2.676563 0.165356 0.782468 7 9 0 -2.128055 -1.003698 1.132088 8 6 0 -3.852851 0.194754 0.035970 9 16 0 -4.711758 -1.304207 -0.376802 10 16 0 -3.776273 -1.839995 -2.206458 11 6 0 -2.323132 -2.678060 -1.616020 12 6 0 -2.403996 -3.896634 -0.940588 13 9 0 -3.597279 -4.456191 -0.705914 14 6 0 -1.266178 -4.545497 -0.493135 15 6 0 0.003461 -4.008582 -0.715691 16 6 0 0.085877 -2.793666 -1.396650 17 6 0 -1.055278 -2.138274 -1.834366 18 9 0 -0.918433 -0.970197 -2.472497 19 9 0 1.277925 -2.230308 -1.628660 20 9 0 -1.404924 -5.706293 0.157355 21 6 0 -4.376213 1.442844 -0.308773 22 6 0 -3.750045 2.611494 0.084122 23 9 0 -4.290212 3.785003 -0.271589 24 9 0 -5.504328 1.528368 -1.025692 25 16 0 1.468590 -4.880458 -0.213319 26 16 0 1.802610 -4.071496 1.719335 27 6 0 2.691938 -2.581914 1.325949 28 6 0 2.141488 -1.332342 1.613223 29 9 0 0.925125 -1.240128 2.160705 30 6 0 2.838536 -0.164718 1.339581 31 9 0 2.263675 1.008436 1.631482 32 6 0 4.107441 -0.200659 0.760506 33 16 0 5.022209 1.293611 0.461781 34 16 0 4.395723 1.779909 -1.507288 35 6 0 2.866714 2.628939 -1.184672 36 6 0 2.840142 3.869875 -0.546773 37 9 0 3.980625 4.438037 -0.136017 38 6 0 1.646821 4.532894 -0.316505 39 6 0 0.429404 3.989064 -0.730410 40 6 0 0.455744 2.752474 -1.376247 41 6 0 1.649829 2.081386 -1.593063 42 9 0 1.615258 0.892207 -2.205083 43 9 0 -0.683072 2.183637 -1.790417 44 9 0 1.682121 5.714504 0.309953 45 6 0 4.655307 -1.451847 0.470159 46 6 0 3.965049 -2.617314 0.754798 47 9 0 4.538986 -3.791700 0.466611 48 9 0 5.868011 -1.546109 -0.087135 49 17 0 -4.131770 0.224347 3.930485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0515078 0.0486329 0.0306238 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9778.1964870671 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9778.0212345193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.87D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000864 0.000203 0.000785 Ang= 0.14 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81276075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 5188. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 5201 5124. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 5188. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 5201 5124. Error on total polarization charges = 0.03225 SCF Done: E(RB3LYP) = -6158.91719435 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000230179 -0.000024256 -0.000188454 2 16 0.000045344 0.000001383 0.000200788 3 6 0.000167515 -0.000230543 -0.000072014 4 6 -0.000145907 0.000601454 0.000093726 5 9 0.000063849 -0.000084638 -0.000018804 6 6 -0.000253573 -0.000263814 -0.000220256 7 9 0.000287851 -0.000006552 0.000007504 8 6 -0.000198280 0.000062833 0.000183510 9 16 0.000049328 -0.000085261 -0.000249373 10 16 0.000080293 -0.000045226 0.000287836 11 6 0.000032181 -0.000046461 -0.000028879 12 6 -0.000106589 0.000071530 0.000095301 13 9 -0.000009230 -0.000003313 -0.000056437 14 6 0.000240653 -0.000101247 -0.000040545 15 6 -0.000317480 -0.000056955 0.000033227 16 6 0.000125287 0.000099504 0.000069665 17 6 0.000014630 -0.000045017 -0.000101380 18 9 -0.000051845 0.000078789 0.000012665 19 9 -0.000001772 -0.000053018 -0.000048340 20 9 -0.000054204 0.000079056 0.000001427 21 6 0.000005703 0.000268951 0.000118958 22 6 -0.000254535 -0.000248629 -0.000008901 23 9 0.000060825 0.000115291 0.000052345 24 9 0.000073267 -0.000061512 -0.000081464 25 16 0.000087186 0.000086028 0.000026015 26 16 0.000138088 -0.000197428 -0.000047067 27 6 -0.000065899 0.000297982 0.000033143 28 6 -0.000177805 -0.000045762 -0.000049255 29 9 0.000054456 0.000067402 0.000036450 30 6 0.000085265 -0.000018929 -0.000031600 31 9 -0.000060003 0.000059916 0.000017882 32 6 0.000040252 -0.000131777 -0.000017237 33 16 -0.000031159 0.000000555 -0.000131359 34 16 0.000051190 0.000144290 0.000153717 35 6 -0.000133067 -0.000030966 0.000014239 36 6 0.000287627 -0.000045644 0.000147617 37 9 -0.000021058 0.000029942 -0.000038769 38 6 -0.000356856 -0.000001295 -0.000093043 39 6 0.000379369 0.000164666 0.000113626 40 6 0.000029982 -0.000183987 0.000031649 41 6 -0.000127754 -0.000056826 -0.000158210 42 9 0.000079733 -0.000062141 0.000046572 43 9 -0.000029436 0.000132140 -0.000037016 44 9 0.000058415 -0.000058852 0.000028144 45 6 -0.000031598 0.000264334 0.000123000 46 6 0.000232792 -0.000316013 0.000015051 47 9 -0.000145161 0.000042977 -0.000050244 48 9 -0.000043656 -0.000052438 -0.000041556 49 17 0.000075966 -0.000110522 -0.000133855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601454 RMS 0.000139043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269161 RMS 0.000081514 Search for a local minimum. Step number 16 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.72D-05 DEPred=-1.27D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 3.5907D+00 1.1061D-01 Trust test= 1.36D+00 RLast= 3.69D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.00711 0.00897 0.00915 0.01163 Eigenvalues --- 0.01399 0.01522 0.01663 0.01724 0.01936 Eigenvalues --- 0.02000 0.02031 0.02070 0.02087 0.02126 Eigenvalues --- 0.02147 0.02194 0.02249 0.02279 0.02314 Eigenvalues --- 0.02332 0.02335 0.02347 0.02355 0.02379 Eigenvalues --- 0.02385 0.02405 0.02409 0.02416 0.02426 Eigenvalues --- 0.02438 0.02448 0.02451 0.02454 0.02461 Eigenvalues --- 0.02492 0.02541 0.02627 0.02637 0.02673 Eigenvalues --- 0.03116 0.03389 0.04078 0.05651 0.09365 Eigenvalues --- 0.10144 0.12179 0.12615 0.14960 0.17058 Eigenvalues --- 0.17319 0.21886 0.23159 0.24930 0.24956 Eigenvalues --- 0.24977 0.24986 0.24989 0.24995 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25047 0.25061 Eigenvalues --- 0.25099 0.25185 0.25203 0.25409 0.25734 Eigenvalues --- 0.26159 0.26678 0.27614 0.27668 0.27898 Eigenvalues --- 0.28634 0.29054 0.29315 0.29515 0.29699 Eigenvalues --- 0.29879 0.30083 0.30185 0.30421 0.31368 Eigenvalues --- 0.38310 0.43299 0.43700 0.44058 0.44278 Eigenvalues --- 0.44549 0.44821 0.45144 0.45794 0.46830 Eigenvalues --- 0.47763 0.48151 0.48306 0.48354 0.48850 Eigenvalues --- 0.49281 0.49407 0.50041 0.50130 0.50201 Eigenvalues --- 0.50600 0.50789 0.51143 0.52176 0.52962 Eigenvalues --- 0.54021 0.54156 0.54786 0.54924 0.55527 Eigenvalues --- 0.55905 0.56473 0.56538 0.56823 0.56986 Eigenvalues --- 0.57049 0.57434 0.57891 0.58145 0.59698 Eigenvalues --- 0.61018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.67125352D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72858 -0.58409 -0.03864 -0.29173 0.10926 RFO-DIIS coefs: 0.09476 -0.11309 0.06401 0.01224 0.01872 Iteration 1 RMS(Cart)= 0.00879548 RMS(Int)= 0.00001785 Iteration 2 RMS(Cart)= 0.00002321 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00975 0.00009 0.00121 -0.00065 0.00056 4.01031 R2 3.36136 -0.00024 -0.00105 -0.00019 -0.00124 3.36012 R3 3.35969 0.00001 -0.00051 0.00001 -0.00049 3.35920 R4 2.63339 0.00011 0.00022 0.00002 0.00024 2.63363 R5 2.63875 -0.00012 0.00020 -0.00028 -0.00008 2.63867 R6 2.52751 0.00000 -0.00008 0.00019 0.00010 2.52762 R7 2.61931 -0.00026 -0.00016 -0.00018 -0.00033 2.61899 R8 2.52813 -0.00027 -0.00036 -0.00006 -0.00042 2.52771 R9 2.63329 -0.00009 0.00102 -0.00024 0.00079 2.63408 R10 6.55469 -0.00013 0.01005 -0.00348 0.00657 6.56126 R11 3.35658 -0.00010 -0.00075 0.00002 -0.00073 3.35585 R12 2.63919 -0.00002 -0.00011 -0.00007 -0.00018 2.63900 R13 4.01310 -0.00022 0.00183 -0.00141 0.00042 4.01352 R14 3.36063 0.00000 -0.00013 0.00004 -0.00010 3.36053 R15 2.63728 0.00005 0.00034 -0.00005 0.00029 2.63757 R16 2.63649 -0.00005 -0.00003 -0.00004 -0.00006 2.63643 R17 2.52976 -0.00002 0.00002 -0.00004 -0.00002 2.52974 R18 2.61566 -0.00005 -0.00032 0.00001 -0.00031 2.61535 R19 2.63872 0.00005 0.00054 -0.00014 0.00039 2.63911 R20 2.52816 0.00008 0.00041 -0.00001 0.00040 2.52857 R21 2.63650 0.00006 0.00025 -0.00005 0.00020 2.63670 R22 3.35880 -0.00011 -0.00114 0.00012 -0.00103 3.35777 R23 2.62078 -0.00003 -0.00001 -0.00002 -0.00003 2.62075 R24 2.52982 0.00006 0.00019 0.00005 0.00024 2.53006 R25 2.52852 -0.00009 0.00007 -0.00011 -0.00004 2.52848 R26 2.61315 0.00009 -0.00005 0.00018 0.00012 2.61328 R27 2.53106 0.00005 0.00031 -0.00001 0.00031 2.53136 R28 2.53212 0.00001 0.00083 -0.00020 0.00063 2.53275 R29 4.00922 0.00000 0.00155 -0.00090 0.00065 4.00987 R30 3.36165 -0.00017 -0.00067 -0.00027 -0.00094 3.36071 R31 2.63679 -0.00009 -0.00012 0.00006 -0.00006 2.63674 R32 2.63769 0.00006 0.00058 -0.00014 0.00044 2.63813 R33 2.52671 0.00009 0.00025 0.00007 0.00032 2.52703 R34 2.62128 0.00003 -0.00001 0.00003 0.00003 2.62131 R35 2.52967 -0.00007 -0.00026 -0.00002 -0.00028 2.52939 R36 2.63665 0.00003 0.00038 -0.00014 0.00025 2.63690 R37 3.35866 0.00000 -0.00056 0.00018 -0.00038 3.35827 R38 2.63881 0.00005 0.00035 -0.00009 0.00025 2.63906 R39 4.01148 -0.00011 0.00138 -0.00095 0.00044 4.01191 R40 3.36074 -0.00008 -0.00038 0.00003 -0.00035 3.36039 R41 2.63720 0.00010 0.00036 0.00004 0.00040 2.63760 R42 2.63710 -0.00011 0.00001 -0.00014 -0.00013 2.63697 R43 2.52986 -0.00003 0.00004 -0.00006 -0.00002 2.52983 R44 2.61618 -0.00014 -0.00032 -0.00010 -0.00043 2.61575 R45 2.63830 0.00012 0.00056 -0.00006 0.00049 2.63879 R46 2.52821 0.00009 0.00044 -0.00003 0.00041 2.52861 R47 2.63680 -0.00001 -0.00005 0.00005 0.00000 2.63680 R48 2.62067 0.00002 0.00002 0.00004 0.00007 2.62074 R49 2.52970 0.00012 0.00035 0.00007 0.00042 2.53012 R50 2.52822 -0.00011 0.00003 -0.00011 -0.00008 2.52813 R51 2.61561 -0.00015 -0.00057 0.00003 -0.00055 2.61505 R52 2.52836 0.00008 0.00024 0.00005 0.00029 2.52866 R53 2.52944 0.00016 0.00051 0.00002 0.00053 2.52997 A1 1.77043 0.00004 0.00036 -0.00055 -0.00019 1.77024 A2 1.76962 -0.00001 -0.00031 -0.00057 -0.00088 1.76874 A3 2.10366 0.00008 0.00137 -0.00042 0.00099 2.10465 A4 2.12185 0.00008 -0.00078 0.00055 -0.00025 2.12160 A5 2.05744 -0.00017 -0.00056 -0.00018 -0.00074 2.05670 A6 2.10162 -0.00019 -0.00002 -0.00050 -0.00052 2.10110 A7 2.11207 0.00011 0.00033 0.00017 0.00049 2.11256 A8 2.06947 0.00008 -0.00030 0.00032 0.00003 2.06949 A9 2.06978 0.00002 0.00017 -0.00006 0.00013 2.06991 A10 2.11370 0.00006 0.00000 0.00001 0.00002 2.11372 A11 1.49719 -0.00027 -0.00565 -0.00097 -0.00661 1.49058 A12 2.09964 -0.00007 -0.00017 0.00004 -0.00011 2.09952 A13 1.52047 0.00013 0.00489 0.00255 0.00743 1.52790 A14 1.70287 -0.00001 -0.00317 -0.00089 -0.00406 1.69881 A15 2.11166 0.00018 0.00005 0.00047 0.00054 2.11220 A16 2.05717 -0.00006 -0.00031 -0.00007 -0.00038 2.05679 A17 2.11250 -0.00012 0.00039 -0.00049 -0.00011 2.11238 A18 1.77228 0.00007 0.00216 -0.00068 0.00153 1.77381 A19 1.76481 0.00024 -0.00004 0.00062 0.00060 1.76541 A20 2.12330 0.00006 0.00004 0.00007 0.00011 2.12341 A21 2.10397 -0.00005 0.00024 -0.00014 0.00011 2.10408 A22 2.05581 -0.00001 -0.00028 0.00005 -0.00023 2.05558 A23 2.09608 -0.00001 -0.00006 0.00001 -0.00005 2.09603 A24 2.11548 -0.00002 0.00000 -0.00008 -0.00007 2.11540 A25 2.07160 0.00003 0.00006 0.00006 0.00012 2.07172 A26 2.11258 0.00007 0.00051 0.00007 0.00058 2.11316 A27 2.06994 -0.00005 0.00002 -0.00020 -0.00017 2.06976 A28 2.10067 -0.00002 -0.00054 0.00013 -0.00041 2.10026 A29 2.05594 -0.00011 -0.00076 -0.00003 -0.00078 2.05516 A30 2.11279 0.00006 0.00047 0.00001 0.00048 2.11326 A31 2.11346 0.00004 0.00032 0.00001 0.00036 2.11381 A32 2.11409 0.00005 0.00034 0.00004 0.00038 2.11447 A33 2.09860 0.00001 -0.00029 0.00017 -0.00011 2.09848 A34 2.07044 -0.00006 -0.00004 -0.00021 -0.00026 2.07019 A35 2.11241 0.00001 0.00019 -0.00006 0.00013 2.11254 A36 2.10056 -0.00003 -0.00015 0.00007 -0.00008 2.10048 A37 2.07022 0.00001 -0.00004 -0.00001 -0.00005 2.07017 A38 2.11231 -0.00003 0.00001 0.00001 0.00003 2.11233 A39 2.09997 0.00013 -0.00006 0.00031 0.00025 2.10023 A40 2.07090 -0.00010 0.00004 -0.00032 -0.00028 2.07062 A41 2.11360 0.00008 0.00052 0.00005 0.00058 2.11418 A42 2.09557 0.00008 -0.00036 0.00039 0.00005 2.09562 A43 2.07394 -0.00016 -0.00022 -0.00042 -0.00062 2.07331 A44 1.77237 -0.00002 -0.00034 0.00010 -0.00023 1.77214 A45 1.76863 0.00025 0.00035 0.00026 0.00058 1.76921 A46 2.10266 -0.00014 0.00035 -0.00039 -0.00001 2.10264 A47 2.12379 0.00023 0.00041 0.00034 0.00072 2.12451 A48 2.05644 -0.00009 -0.00076 0.00002 -0.00074 2.05570 A49 2.10011 -0.00006 -0.00075 0.00038 -0.00037 2.09974 A50 2.11177 0.00008 0.00062 -0.00005 0.00056 2.11234 A51 2.07130 -0.00002 0.00013 -0.00032 -0.00019 2.07111 A52 2.07018 -0.00006 -0.00006 -0.00012 -0.00018 2.07000 A53 2.11437 -0.00001 -0.00008 0.00004 -0.00004 2.11433 A54 2.09858 0.00007 0.00014 0.00009 0.00023 2.09881 A55 2.11318 0.00012 -0.00090 0.00068 -0.00019 2.11299 A56 2.05577 -0.00009 -0.00041 -0.00003 -0.00044 2.05533 A57 2.11348 -0.00003 0.00136 -0.00069 0.00064 2.11412 A58 1.76869 0.00005 -0.00038 0.00029 -0.00006 1.76864 A59 1.76688 0.00022 -0.00027 0.00115 0.00088 1.76776 A60 2.12211 0.00020 0.00008 0.00061 0.00067 2.12277 A61 2.10517 -0.00017 0.00015 -0.00060 -0.00040 2.10477 A62 2.05564 -0.00003 -0.00029 -0.00003 -0.00032 2.05532 A63 2.09602 -0.00004 -0.00006 -0.00010 -0.00016 2.09586 A64 2.11565 -0.00001 -0.00003 -0.00001 -0.00003 2.11562 A65 2.07148 0.00005 0.00008 0.00012 0.00020 2.07168 A66 2.11270 0.00008 0.00050 0.00008 0.00059 2.11329 A67 2.06931 -0.00003 -0.00016 -0.00000 -0.00016 2.06914 A68 2.10117 -0.00005 -0.00034 -0.00008 -0.00043 2.10074 A69 2.11207 0.00009 0.00047 0.00014 0.00058 2.11265 A70 2.11492 0.00002 0.00030 -0.00008 0.00026 2.11518 A71 2.05553 -0.00011 -0.00074 -0.00007 -0.00081 2.05472 A72 2.11470 0.00003 0.00042 -0.00001 0.00040 2.11510 A73 2.09871 0.00007 -0.00038 0.00040 0.00002 2.09873 A74 2.06974 -0.00010 -0.00004 -0.00039 -0.00042 2.06932 A75 2.11204 0.00004 0.00012 0.00005 0.00017 2.11221 A76 2.10038 0.00000 -0.00004 0.00003 0.00000 2.10038 A77 2.07077 -0.00004 -0.00009 -0.00008 -0.00017 2.07060 A78 2.11303 0.00007 0.00022 0.00007 0.00029 2.11332 A79 2.10058 -0.00005 -0.00051 0.00008 -0.00044 2.10015 A80 2.06957 -0.00002 0.00029 -0.00015 0.00014 2.06971 A81 2.11490 0.00004 0.00042 -0.00005 0.00037 2.11527 A82 2.09606 -0.00000 -0.00044 0.00018 -0.00027 2.09580 A83 2.07221 -0.00004 0.00003 -0.00013 -0.00010 2.07211 D1 -1.45782 0.00003 0.00210 0.00160 0.00362 -1.45421 D2 -1.64158 0.00012 0.00569 0.00088 0.00656 -1.63502 D3 1.54012 0.00014 0.00446 0.00134 0.00579 1.54592 D4 1.97254 0.00005 -0.00852 -0.00002 -0.00856 1.96398 D5 -1.19322 -0.00003 -0.00551 -0.00289 -0.00840 -1.20162 D6 -0.01567 -0.00004 0.00243 -0.00213 0.00030 -0.01537 D7 3.11722 -0.00007 0.00482 -0.00421 0.00059 3.11781 D8 -3.13397 0.00004 -0.00048 0.00062 0.00014 -3.13383 D9 -0.00109 0.00000 0.00190 -0.00146 0.00044 -0.00065 D10 -3.12723 0.00011 -0.00346 0.00301 -0.00044 -3.12768 D11 0.02768 0.00001 -0.00150 0.00089 -0.00061 0.02707 D12 -0.00919 0.00004 -0.00049 0.00022 -0.00027 -0.00946 D13 -3.13746 -0.00007 0.00146 -0.00191 -0.00044 -3.13790 D14 3.13760 0.00011 0.00110 0.00170 0.00280 3.14039 D15 0.00816 -0.00007 -0.00353 0.00247 -0.00106 0.00710 D16 -1.67259 0.00011 0.00355 0.00409 0.00763 -1.66495 D17 -0.01255 0.00007 0.00344 -0.00036 0.00309 -0.00946 D18 3.14120 -0.00010 -0.00119 0.00042 -0.00077 3.14043 D19 1.46045 0.00007 0.00589 0.00204 0.00792 1.46838 D20 -3.08164 0.00012 0.00100 -0.00047 0.00055 -3.08109 D21 -0.00485 0.00009 0.00357 -0.00213 0.00145 -0.00341 D22 0.07232 -0.00005 -0.00370 0.00032 -0.00337 0.06894 D23 -3.13409 -0.00009 -0.00114 -0.00134 -0.00248 -3.13656 D24 -1.51733 -0.00019 -0.00751 -0.00213 -0.00965 -1.52698 D25 1.55945 -0.00023 -0.00494 -0.00380 -0.00875 1.55070 D26 -1.54858 -0.00002 0.00607 0.00090 0.00695 -1.54162 D27 1.65989 0.00001 0.00344 0.00260 0.00604 1.66592 D28 -0.00542 -0.00005 -0.00215 0.00088 -0.00127 -0.00669 D29 3.14130 -0.00004 -0.00099 0.00032 -0.00066 3.14063 D30 3.07133 -0.00007 0.00041 -0.00074 -0.00035 3.07099 D31 -0.06514 -0.00006 0.00157 -0.00130 0.00026 -0.06488 D32 1.45281 0.00002 0.00328 0.00060 0.00390 1.45671 D33 1.17323 -0.00002 -0.00058 -0.00215 -0.00276 1.17047 D34 -1.98428 -0.00005 -0.00003 -0.00301 -0.00306 -1.98735 D35 -0.01579 0.00003 0.00129 -0.00045 0.00084 -0.01495 D36 3.13369 0.00000 0.00033 0.00013 0.00046 3.13415 D37 3.14130 0.00005 0.00074 0.00039 0.00113 -3.14075 D38 0.00759 0.00003 -0.00021 0.00097 0.00076 0.00835 D39 -3.12386 -0.00001 -0.00105 0.00014 -0.00090 -3.12476 D40 0.01940 -0.00001 -0.00221 0.00106 -0.00115 0.01825 D41 0.00241 -0.00004 -0.00051 -0.00069 -0.00119 0.00122 D42 -3.13750 -0.00004 -0.00167 0.00023 -0.00144 -3.13895 D43 -0.01216 -0.00001 0.00030 -0.00048 -0.00018 -0.01234 D44 3.13294 0.00002 0.00119 -0.00051 0.00069 3.13362 D45 3.13721 -0.00003 -0.00064 0.00009 -0.00055 3.13665 D46 -0.00088 0.00000 0.00025 0.00006 0.00031 -0.00056 D47 0.00634 -0.00001 0.00031 -0.00031 0.00001 0.00635 D48 -3.08773 -0.00001 -0.00085 -0.00031 -0.00116 -3.08889 D49 -3.13882 -0.00004 -0.00059 -0.00028 -0.00087 -3.13969 D50 0.05029 -0.00004 -0.00175 -0.00029 -0.00204 0.04825 D51 0.00365 0.00000 -0.00103 0.00059 -0.00045 0.00321 D52 3.13376 0.00002 0.00025 0.00038 0.00062 3.13439 D53 3.09771 0.00000 0.00013 0.00060 0.00073 3.09843 D54 -0.05537 0.00003 0.00142 0.00038 0.00180 -0.05357 D55 -1.62002 -0.00001 0.00131 0.00070 0.00198 -1.61804 D56 1.57066 -0.00000 0.00013 0.00069 0.00081 1.57147 D57 -0.00809 0.00002 0.00116 -0.00009 0.00106 -0.00703 D58 3.13185 0.00002 0.00230 -0.00099 0.00131 3.13316 D59 -3.13839 -0.00000 -0.00010 0.00012 0.00001 -3.13838 D60 0.00156 0.00000 0.00104 -0.00078 0.00025 0.00181 D61 0.01263 -0.00001 0.00066 0.00005 0.00071 0.01334 D62 3.14106 0.00009 -0.00127 0.00216 0.00089 -3.14124 D63 -3.13400 -0.00003 -0.00048 0.00060 0.00012 -3.13388 D64 -0.00557 0.00008 -0.00242 0.00271 0.00029 -0.00528 D65 -1.46598 0.00003 0.00139 0.00180 0.00315 -1.46283 D66 2.02035 0.00003 -0.00166 0.00159 -0.00006 2.02029 D67 -1.14838 -0.00002 -0.00159 0.00015 -0.00143 -1.14982 D68 -0.02621 -0.00003 0.00049 -0.00098 -0.00049 -0.02670 D69 3.11525 -0.00004 0.00070 -0.00164 -0.00094 3.11431 D70 3.14150 0.00001 0.00040 0.00040 0.00081 -3.14088 D71 -0.00022 0.00000 0.00061 -0.00025 0.00035 0.00013 D72 -3.12568 0.00004 -0.00023 0.00156 0.00133 -3.12435 D73 0.02082 0.00004 -0.00104 0.00184 0.00080 0.02162 D74 -0.01054 -0.00000 -0.00015 0.00014 0.00000 -0.01054 D75 3.13596 -0.00001 -0.00095 0.00043 -0.00053 3.13544 D76 3.13865 0.00002 -0.00072 0.00079 0.00007 3.13872 D77 0.00771 -0.00000 -0.00059 0.00027 -0.00032 0.00739 D78 -0.00307 0.00001 -0.00051 0.00014 -0.00037 -0.00344 D79 -3.13401 -0.00001 -0.00039 -0.00038 -0.00077 -3.13478 D80 -3.10465 0.00002 -0.00129 0.00081 -0.00047 -3.10512 D81 -0.00438 0.00001 0.00008 -0.00016 -0.00007 -0.00445 D82 0.04777 0.00000 -0.00116 0.00028 -0.00087 0.04690 D83 -3.13515 -0.00001 0.00021 -0.00069 -0.00047 -3.13562 D84 -1.58174 0.00005 0.00146 0.00070 0.00216 -1.57958 D85 1.60254 0.00007 0.00009 0.00168 0.00178 1.60432 D86 -0.00637 -0.00001 0.00039 0.00005 0.00043 -0.00594 D87 3.14009 0.00000 0.00113 -0.00043 0.00070 3.14078 D88 3.09389 -0.00002 0.00170 -0.00089 0.00081 3.09470 D89 -0.04283 -0.00001 0.00244 -0.00137 0.00107 -0.04176 D90 1.45624 0.00014 0.00312 -0.00045 0.00274 1.45898 D91 1.18199 0.00002 -0.00298 -0.00194 -0.00493 1.17707 D92 -1.98497 -0.00002 -0.00466 -0.00267 -0.00734 -1.99231 D93 -0.02439 -0.00001 -0.00249 0.00097 -0.00152 -0.02591 D94 3.12532 -0.00003 -0.00202 -0.00018 -0.00221 3.12311 D95 -3.14130 0.00003 -0.00086 0.00169 0.00083 -3.14047 D96 0.00841 0.00001 -0.00040 0.00054 0.00014 0.00855 D97 -3.11248 0.00000 0.00225 -0.00029 0.00197 -3.11052 D98 0.02863 0.00002 0.00109 0.00081 0.00190 0.03053 D99 0.00468 -0.00003 0.00063 -0.00098 -0.00034 0.00433 D100 -3.13740 -0.00001 -0.00052 0.00011 -0.00041 -3.13781 D101 -0.01415 0.00001 -0.00003 -0.00009 -0.00013 -0.01428 D102 3.13151 0.00002 -0.00039 0.00071 0.00033 3.13184 D103 3.13545 -0.00001 0.00043 -0.00123 -0.00080 3.13465 D104 -0.00207 -0.00001 0.00007 -0.00042 -0.00035 -0.00242 D105 -3.09640 0.00001 -0.00099 0.00051 -0.00047 -3.09688 D106 0.00640 -0.00002 0.00022 0.00007 0.00029 0.00669 D107 0.04104 0.00000 -0.00062 -0.00031 -0.00093 0.04011 D108 -3.13934 -0.00002 0.00059 -0.00075 -0.00017 -3.13951 D109 3.10942 -0.00003 0.00124 -0.00095 0.00028 3.10970 D110 -0.04232 -0.00002 0.00149 -0.00095 0.00053 -0.04179 D111 0.00669 -0.00001 0.00002 -0.00051 -0.00049 0.00620 D112 3.13813 0.00000 0.00027 -0.00051 -0.00024 3.13789 D113 -0.01236 0.00003 -0.00046 0.00099 0.00053 -0.01183 D114 3.12970 0.00001 0.00067 -0.00008 0.00059 3.13030 D115 3.13922 0.00002 -0.00070 0.00099 0.00028 3.13950 D116 -0.00190 0.00000 0.00043 -0.00009 0.00034 -0.00156 D117 0.01407 0.00001 -0.00035 -0.00004 -0.00040 0.01368 D118 -3.13236 0.00001 0.00044 -0.00032 0.00012 -3.13224 D119 -3.13230 -0.00000 -0.00108 0.00043 -0.00066 -3.13296 D120 0.00445 0.00000 -0.00029 0.00015 -0.00014 0.00431 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.050389 0.001800 NO RMS Displacement 0.008802 0.001200 NO Predicted change in Energy=-7.917365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.478707 -2.284484 -0.603990 2 16 0 4.228933 -1.426799 1.320996 3 6 0 3.709053 0.221305 0.904607 4 6 0 2.415886 0.651792 1.195598 5 9 0 1.541825 -0.176874 1.777310 6 6 0 2.009298 1.943446 0.900544 7 9 0 0.756518 2.304381 1.199645 8 6 0 2.877192 2.851205 0.295832 9 16 0 2.384325 4.531725 0.001653 10 16 0 1.476896 4.382960 -1.912828 11 6 0 -0.161408 3.846607 -1.476141 12 6 0 -1.041174 4.674197 -0.776713 13 9 0 -0.654918 5.899818 -0.401578 14 6 0 -2.317289 4.250211 -0.449338 15 6 0 -2.773609 2.983704 -0.820964 16 6 0 -1.897039 2.158375 -1.526137 17 6 0 -0.614510 2.579458 -1.844160 18 9 0 0.187069 1.742869 -2.513394 19 9 0 -2.280101 0.931142 -1.899885 20 9 0 -3.114092 5.083107 0.230215 21 6 0 4.171659 2.418417 0.000429 22 6 0 4.580629 1.133163 0.305780 23 9 0 5.833266 0.765200 0.002738 24 9 0 5.046421 3.249221 -0.581741 25 16 0 -4.437792 2.468993 -0.470562 26 16 0 -4.196693 1.498660 1.401046 27 6 0 -3.680435 -0.124733 0.890341 28 6 0 -2.410365 -0.599546 1.219497 29 9 0 -1.555529 0.173871 1.897227 30 6 0 -2.007495 -1.875831 0.854880 31 9 0 -0.777205 -2.280462 1.192859 32 6 0 -2.854700 -2.723343 0.139987 33 16 0 -2.357400 -4.377363 -0.278430 34 16 0 -1.445440 -4.072688 -2.171227 35 6 0 0.191617 -3.570237 -1.691929 36 6 0 1.074680 -4.452623 -1.067644 37 9 0 0.687968 -5.703464 -0.788278 38 6 0 2.354687 -4.058790 -0.717675 39 6 0 2.812557 -2.768618 -0.992839 40 6 0 1.933166 -1.888671 -1.624758 41 6 0 0.645645 -2.278619 -1.961730 42 9 0 -0.159121 -1.389412 -2.554566 43 9 0 2.318234 -0.638156 -1.908551 44 9 0 3.153107 -4.944851 -0.111133 45 6 0 -4.124349 -2.245483 -0.191589 46 6 0 -4.530465 -0.976687 0.182848 47 9 0 -5.761859 -0.570685 -0.150649 48 9 0 -4.978053 -3.014706 -0.877167 49 17 0 2.843003 2.659701 4.194048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122164 0.000000 3 C 3.024435 1.777611 0.000000 4 C 4.014407 2.761052 1.393656 0.000000 5 F 4.328727 2.998513 2.370028 1.337557 0.000000 6 C 5.122205 4.057352 2.419701 1.385907 2.341582 7 F 6.177821 5.098440 3.625426 2.341915 2.665902 8 C 5.454341 4.602117 2.824708 2.420702 3.625913 9 S 7.156391 6.375520 4.598908 4.059603 5.102320 10 S 7.428239 7.196154 5.499077 4.946274 5.866296 11 C 7.738319 7.409985 5.813024 4.897701 5.447417 12 C 8.883814 8.330460 6.724563 5.658711 6.060348 13 F 9.663223 8.972100 7.279827 6.286699 6.819049 14 C 9.429300 8.843955 7.374418 6.169066 6.280908 15 C 8.966435 8.548457 7.254885 6.036157 5.946702 16 C 7.825566 7.647691 6.410072 5.317796 5.309609 17 C 7.151000 7.037560 5.640018 4.705244 5.036089 18 F 6.187370 6.409837 5.138313 4.462588 4.891925 19 F 7.596122 7.635541 6.651241 5.631371 5.418172 20 F 10.612628 9.873636 8.405191 7.151865 7.192946 21 C 4.751513 4.066062 2.420505 2.762631 4.099862 22 C 3.538132 2.776285 1.396325 2.389478 3.621591 23 F 3.391684 3.019362 2.370964 3.621362 4.738467 24 F 5.562795 5.114085 3.628507 4.101864 5.439250 25 S 10.105310 9.669488 8.562376 7.283626 6.914432 26 S 9.674445 8.919410 8.023646 6.669751 5.989956 27 C 8.571414 8.027387 7.397599 6.153153 5.297304 28 C 7.322802 6.691407 6.182251 4.985891 4.013679 29 F 6.979369 6.029443 5.357552 4.061136 3.119456 30 C 6.660789 6.269923 6.089283 5.106003 4.041659 31 F 5.554574 5.080017 5.144748 4.335199 3.185054 32 C 7.384102 7.297511 7.234532 6.347041 5.338049 33 S 7.156709 7.392143 7.703841 7.088682 6.088853 34 S 6.383527 7.169020 7.380239 6.968935 6.300164 35 C 4.606074 5.474666 5.787067 5.577698 5.037221 36 C 4.062413 4.981016 5.716231 5.742487 5.156939 37 F 5.108139 5.939472 6.862630 6.878280 6.152602 38 C 2.769935 3.820517 4.773396 5.084677 4.685612 39 C 1.778101 3.026620 3.652895 4.079928 4.000703 40 C 2.770995 3.763156 3.742120 3.826406 3.828507 41 C 4.066430 4.933745 4.883644 4.657229 4.381883 42 F 5.110317 5.854604 5.433512 4.986071 4.809222 43 F 3.013290 3.834410 3.253753 3.362922 3.794887 44 F 3.012918 3.947795 5.294333 5.794260 5.375504 45 C 8.613023 8.528510 8.285462 7.286505 6.345175 46 C 9.137539 8.844492 8.357379 7.206205 6.328880 47 F 10.392872 10.134820 9.562373 8.377490 7.564120 48 F 9.488843 9.598018 9.439930 8.509400 7.590016 49 Cl 7.081078 5.184082 4.185241 3.633845 3.947131 6 7 8 9 10 6 C 0.000000 7 F 1.337608 0.000000 8 C 1.393895 2.369209 0.000000 9 S 2.765473 3.007658 1.775840 0.000000 10 S 3.761615 3.811421 3.030723 2.123863 0.000000 11 C 3.739334 3.221938 3.655654 3.022254 1.778316 12 C 4.424429 3.571235 4.452779 3.515707 2.777814 13 F 4.944335 4.181296 4.717650 3.357271 3.021484 14 C 5.085538 3.994207 5.430941 4.731576 4.068816 15 C 5.188634 4.123850 5.761626 5.447692 4.606178 16 C 4.603742 3.806911 5.156827 5.128061 4.059771 17 C 3.849971 3.349647 4.104314 4.026336 2.762483 18 F 3.875012 3.798188 4.044369 4.350990 2.999069 19 F 5.221695 4.551255 5.924988 6.191681 5.101984 20 F 6.046151 4.862379 6.393838 5.530719 5.114685 21 C 2.389897 3.621369 1.396501 2.767785 3.844702 22 C 2.760805 4.098118 2.419394 4.057890 5.011643 23 F 4.100859 5.438293 3.629834 5.107044 5.977921 24 F 3.623028 4.740183 2.373628 3.011963 3.974754 25 S 6.612193 5.458713 7.364946 7.142768 6.381766 26 S 6.242007 5.022354 7.286338 7.380215 7.175692 27 C 6.053968 5.067821 7.225795 7.697641 7.401021 28 C 5.109008 4.296781 6.381152 7.127562 7.053200 29 F 4.102775 3.220443 5.420480 6.173050 6.436502 30 C 5.542886 5.023226 6.820379 7.814912 7.679431 31 F 5.068673 4.834577 6.363433 7.603956 7.689438 32 C 6.783498 6.280269 7.997153 8.950002 8.571833 33 S 7.772429 7.518436 8.943317 10.096249 9.701357 34 S 7.587150 7.541776 8.527122 9.665631 8.950128 35 C 6.358111 6.572020 7.238676 8.562592 8.059410 36 C 6.756994 7.134348 7.645523 9.142050 8.885023 37 F 7.941867 8.251188 8.896648 10.404840 10.179537 38 C 6.226134 6.835217 7.003444 8.620629 8.571000 39 C 5.141368 5.896575 5.766044 7.380203 7.333174 40 C 4.589996 5.190707 5.200604 6.638542 6.294802 41 C 5.279961 5.568705 6.032536 7.297854 6.713420 42 F 5.267614 5.345708 5.943635 6.932765 6.033959 43 F 3.827678 4.556135 4.165018 5.511888 5.091117 44 F 7.055523 7.746814 7.811545 9.508377 9.646960 45 C 7.507430 6.816132 8.673833 9.398443 8.847195 46 C 7.197969 6.304876 8.338999 8.842497 8.319018 47 F 8.235092 7.251105 9.302788 9.613433 8.946700 48 F 8.750233 8.092659 9.873687 10.579487 9.872406 49 Cl 3.472068 3.666896 3.903067 4.614221 6.490748 11 12 13 14 15 11 C 0.000000 12 C 1.395741 0.000000 13 F 2.369370 1.338682 0.000000 14 C 2.421785 1.383982 2.342427 0.000000 15 C 2.827977 2.420962 3.628838 1.396558 0.000000 16 C 2.421785 2.761069 4.099500 2.389955 1.395282 17 C 1.395136 2.389439 3.620424 2.763404 2.423232 18 F 2.371296 3.621785 4.738031 4.101085 3.628995 19 F 3.628823 4.099624 5.438188 3.622387 2.370787 20 F 3.627523 2.340534 2.667155 1.338060 2.372425 21 C 4.795358 5.732898 5.964697 6.757529 7.016479 22 C 5.746733 6.731670 7.115638 7.607066 7.666738 23 F 6.900599 7.946428 8.283979 8.875878 8.926283 24 F 5.317735 6.255189 6.289944 7.432613 7.828193 25 S 4.603962 4.061239 5.107393 2.769426 1.776855 26 S 5.484030 4.978350 5.929909 3.811445 3.027846 27 C 5.809934 5.724901 6.864257 4.774206 3.662414 28 C 5.665029 5.802750 6.924682 5.129700 4.139458 29 F 5.178048 5.259986 6.235550 4.764787 4.094807 30 C 6.448876 6.818998 7.991801 6.270993 5.197159 31 F 6.711464 7.232992 8.335117 6.907848 5.979344 32 C 7.282166 7.671559 8.915786 7.019015 5.787952 33 S 8.595962 9.160320 10.417968 8.629359 7.392758 34 S 8.052770 8.866572 10.159107 8.543750 7.306155 35 C 7.428376 8.386184 9.594977 8.306506 7.246053 36 C 8.400715 9.373384 10.517043 9.360933 8.376702 37 F 9.612411 10.520737 11.687131 10.402985 9.351496 38 C 8.330744 9.370188 10.408243 9.536186 8.712451 39 C 7.269061 8.384119 9.354932 8.710607 8.020224 40 C 6.107597 7.255144 8.297886 7.558693 6.822012 41 C 6.197219 7.251984 8.426884 7.327477 6.378455 42 F 5.345924 6.380136 7.616696 6.394921 5.381920 43 F 5.142830 6.386531 7.338645 6.893004 6.342522 44 F 9.494155 10.514802 11.497489 10.704614 9.924303 45 C 7.380280 7.598046 8.855901 6.747291 5.437371 46 C 6.716031 6.710320 7.915033 5.711241 4.447345 47 F 7.254960 7.084180 8.246892 5.932564 4.691763 48 F 8.404549 8.638769 9.918892 7.748659 6.390903 49 Cl 6.525817 6.622197 6.622204 7.121754 7.536688 16 17 18 19 20 16 C 0.000000 17 C 1.386842 0.000000 18 F 2.343252 1.338015 0.000000 19 F 1.338852 2.343981 2.668750 0.000000 20 F 3.622160 4.101122 5.438956 4.740430 0.000000 21 C 6.263155 5.131847 4.759477 6.888279 7.761156 22 C 6.809343 5.805469 5.255745 7.209395 8.649653 23 F 8.002250 6.948120 6.258298 8.335120 9.937367 24 F 7.091789 5.838529 5.441846 7.796725 8.403355 25 S 2.768781 4.064045 5.107814 3.010578 3.012783 26 S 3.780481 4.952931 5.882164 3.858957 3.923153 27 C 3.772592 4.918337 5.480049 3.295629 5.279972 28 C 3.925320 4.766252 5.115472 3.477142 5.810891 29 F 3.971688 4.546465 4.995196 3.939102 5.413746 30 C 4.685751 5.392108 5.408916 3.942352 7.074007 31 F 5.324495 5.733130 5.554578 4.705121 7.785234 32 C 5.246356 6.088924 6.019954 4.224512 7.811279 33 S 6.669676 7.340745 6.994757 5.551154 9.504303 34 S 6.280623 6.711815 6.050030 5.080216 9.611446 35 C 6.099751 6.204173 5.376237 5.139557 9.460587 36 C 7.262687 7.273686 6.423563 6.397821 10.495732 37 F 8.308743 8.450925 7.659948 7.352761 11.482295 38 C 7.575218 7.358766 6.448443 6.912185 10.694873 39 C 6.836663 6.408701 5.436799 6.359727 9.913153 40 C 5.573040 5.148103 4.126331 5.077269 8.804625 41 C 5.132436 5.020232 4.084971 4.343545 8.551915 42 F 4.082257 4.057584 3.151623 3.211251 7.640704 43 F 5.073003 4.354098 3.252227 4.858751 8.174187 44 F 8.829610 8.591480 7.700249 8.200407 11.830225 45 C 5.112328 6.191124 6.315541 4.050984 7.409910 46 C 4.436685 5.664771 6.076252 3.611333 6.223299 47 F 4.927126 6.267901 6.806235 4.175877 6.254685 48 F 6.055953 7.160325 7.210426 4.888211 8.383031 49 Cl 7.445794 6.958505 7.272163 8.146787 7.554592 21 22 23 24 25 21 C 0.000000 22 C 1.382886 0.000000 23 F 2.343943 1.340273 0.000000 24 F 1.339540 2.341444 2.670413 0.000000 25 S 8.622473 9.149812 10.422166 9.516902 0.000000 26 S 8.534459 8.852941 10.153486 9.614107 2.121932 27 C 8.301501 8.376705 9.596370 9.471463 3.025403 28 C 7.342837 7.260244 8.443961 8.582606 4.047554 29 F 6.437120 6.411347 7.650689 7.693427 4.379663 30 C 7.573149 7.263534 8.317375 8.836729 5.151761 31 F 6.927669 6.414524 7.375010 8.224429 6.222877 32 C 8.707864 8.377603 9.363200 9.930767 5.462536 33 S 9.428095 8.879382 9.675330 10.633595 7.158040 34 S 8.854508 8.339661 9.006155 9.913681 7.391889 35 C 7.387069 6.736189 7.314104 8.444327 7.706845 36 C 7.612046 6.736391 7.142516 8.679242 8.868632 37 F 8.872604 7.942873 8.303216 9.959385 9.652120 38 C 6.765446 5.740962 5.990858 7.789155 9.423948 39 C 5.453354 4.476201 4.754337 6.432227 8.959515 40 C 5.118895 4.457300 4.990246 6.097392 7.804518 41 C 6.192333 5.680313 6.327352 7.199182 7.113701 42 F 6.307393 6.083600 6.862277 7.246146 6.126777 43 F 4.052409 3.627569 4.240033 4.931037 7.574040 44 F 7.434218 6.257306 6.308795 8.423119 10.616780 45 C 9.519064 9.350896 10.404617 10.697992 4.733113 46 C 9.342749 9.353000 10.510639 10.495697 3.508311 47 F 10.374600 10.491828 11.672832 11.471549 3.330937 48 F 10.677369 10.486780 11.486798 11.824303 5.525229 49 Cl 4.405676 4.524189 5.486153 5.292518 8.648985 26 27 28 29 30 26 S 0.000000 27 C 1.778410 0.000000 28 C 2.761593 1.395302 0.000000 29 F 2.996165 2.370275 1.337249 0.000000 30 C 4.059319 2.422051 1.387138 2.343510 0.000000 31 F 5.100784 3.628695 2.343800 2.669395 1.338496 32 C 4.606139 2.828011 2.423487 3.628992 1.395387 33 S 6.382106 4.604488 4.064294 5.107857 2.768480 34 S 7.167317 5.473093 4.948818 5.881980 3.781456 35 C 7.383594 5.790717 4.906293 5.472924 3.767405 36 C 8.324636 6.721270 5.676509 6.092036 4.453736 37 F 8.973496 7.281686 6.299270 6.840196 4.961478 38 C 8.848435 7.381410 6.198768 6.327947 5.125122 39 C 8.548095 7.259163 6.072744 6.007570 5.238706 40 C 7.629198 6.399196 5.349569 5.369306 4.655918 41 C 7.001738 5.611462 4.720031 5.074586 3.890332 42 F 6.347426 5.085907 4.464923 4.920596 3.908633 43 F 7.613389 6.639385 5.669729 5.490845 5.280183 44 F 9.890655 8.422219 7.183625 7.239203 6.081437 45 C 4.069438 2.421821 2.763696 4.100641 2.390149 46 C 2.778984 1.396039 2.389917 3.621204 2.761424 47 F 3.023192 2.369569 3.620862 4.737232 4.099968 48 F 5.115784 3.627650 4.101465 5.438561 3.622324 49 Cl 7.661997 7.824500 6.860651 5.549940 7.432929 31 32 33 34 35 31 F 0.000000 32 C 2.370795 0.000000 33 S 3.009767 1.777122 0.000000 34 S 3.869843 3.024642 2.123012 0.000000 35 C 3.305168 3.654202 3.024387 1.778240 0.000000 36 C 3.641104 4.459688 3.522457 2.777274 1.395757 37 F 4.217651 4.721578 3.360470 3.020498 2.369305 38 C 4.076928 5.445799 4.743226 4.068657 2.422133 39 C 4.231071 5.779546 5.461401 4.606488 2.828542 40 C 3.929195 5.170557 5.139566 4.059991 2.421811 41 C 3.460627 4.106996 4.031936 2.763188 1.395425 42 F 3.901179 4.038086 4.352135 3.000256 2.371320 43 F 4.679494 5.941698 6.204879 5.101985 3.628571 44 F 4.924095 6.410297 5.542176 5.113833 3.627520 45 C 3.622333 1.396532 2.770300 3.799237 4.757474 46 C 4.099624 2.420915 4.061968 4.964300 5.704327 47 F 5.438301 3.629046 5.108567 5.914239 6.842275 48 F 4.740384 2.372366 3.013825 3.908103 5.262883 49 Cl 6.820429 8.824761 9.826877 10.209433 8.971438 36 37 38 39 40 36 C 0.000000 37 F 1.338729 0.000000 38 C 1.384197 2.342625 0.000000 39 C 2.421092 3.628918 1.396389 0.000000 40 C 2.760656 4.099129 2.389538 1.395334 0.000000 41 C 2.389509 3.620545 2.763604 2.423708 1.386838 42 F 3.621666 4.737972 4.101095 3.629335 2.343387 43 F 4.099233 5.437842 3.622189 2.371024 1.338882 44 F 2.340312 2.666632 1.338085 2.372629 3.622092 45 C 5.715667 5.955843 6.748538 7.002595 6.234964 46 C 6.712937 7.107570 7.597080 7.649394 6.773306 47 F 7.915086 8.267542 8.852497 8.891614 7.945029 48 F 6.224104 6.272250 7.408416 7.795354 7.042143 49 Cl 9.022058 9.970470 8.336761 7.508087 7.441371 41 42 43 44 45 41 C 0.000000 42 F 1.337831 0.000000 43 F 2.343396 2.668147 0.000000 44 F 4.101325 5.438967 4.740817 0.000000 45 C 5.087961 4.694630 6.858451 7.762372 0.000000 46 C 5.752074 5.174208 7.168908 8.652747 1.383827 47 F 6.874093 6.151406 8.269382 9.930332 2.342661 48 F 5.774433 5.355124 7.742580 8.392140 1.338107 49 Cl 8.192008 8.423293 6.956505 8.744138 9.583248 46 47 48 49 46 C 0.000000 47 F 1.338801 0.000000 48 F 2.340403 2.667473 0.000000 49 Cl 9.147737 10.166388 10.912609 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.277183 4.835036 -0.501834 2 16 0 -1.915154 4.019732 1.350692 3 6 0 -2.660265 2.494436 0.823263 4 6 0 -2.084366 1.270546 1.158988 5 9 0 -0.951612 1.227953 1.868996 6 6 0 -2.672366 0.075214 0.776658 7 9 0 -2.076964 -1.071096 1.124023 8 6 0 -3.853765 0.057945 0.037103 9 16 0 -4.654082 -1.473215 -0.373564 10 16 0 -3.700469 -1.977621 -2.203043 11 6 0 -2.219099 -2.764935 -1.613054 12 6 0 -2.257778 -3.983896 -0.934281 13 9 0 -3.431114 -4.583053 -0.696876 14 6 0 -1.098141 -4.592552 -0.486859 15 6 0 0.152814 -4.014127 -0.712495 16 6 0 0.192787 -2.798927 -1.396969 17 6 0 -0.970356 -2.183841 -1.835259 18 9 0 -0.873657 -1.014341 -2.478068 19 9 0 1.364854 -2.196396 -1.633061 20 9 0 -1.196743 -5.756239 0.166221 21 6 0 -4.428478 1.284455 -0.302886 22 6 0 -3.847779 2.476776 0.088946 23 9 0 -4.437714 3.628017 -0.261696 24 9 0 -5.563177 1.326041 -1.013587 25 16 0 1.646698 -4.833581 -0.208492 26 16 0 1.952205 -4.009031 1.722668 27 6 0 2.784503 -2.488078 1.326784 28 6 0 2.187753 -1.259695 1.612851 29 9 0 0.968765 -1.212964 2.160683 30 6 0 2.840148 -0.066694 1.338474 31 9 0 2.221162 1.083807 1.629632 32 6 0 4.109860 -0.055042 0.759855 33 16 0 4.966844 1.472583 0.459682 34 16 0 4.319422 1.934424 -1.508750 35 6 0 2.761964 2.729318 -1.185321 36 6 0 2.691172 3.966942 -0.543905 37 9 0 3.810533 4.572526 -0.128582 38 6 0 1.475449 4.588200 -0.315742 39 6 0 0.277943 4.005090 -0.735103 40 6 0 0.348703 2.771917 -1.384129 41 6 0 1.565556 2.142378 -1.599230 42 9 0 1.573000 0.954790 -2.215161 43 9 0 -0.768787 2.165475 -1.803713 44 9 0 1.468756 5.768843 0.313946 45 6 0 4.704442 -1.285238 0.471081 46 6 0 4.058508 -2.475410 0.756103 47 9 0 4.676815 -3.627736 0.469349 48 9 0 5.920553 -1.333999 -0.085001 49 17 0 -4.124104 0.103143 3.930534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0514255 0.0486922 0.0306180 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9777.1355790315 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9776.9603607950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999836 0.000537 -0.000232 -0.018126 Ang= 2.08 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 82215675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 5234. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 5229 1825. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 5234. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2820 1489. Error on total polarization charges = 0.03224 SCF Done: E(RB3LYP) = -6158.91718151 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018823 0.000019411 -0.000199031 2 16 -0.000073083 -0.000027661 0.000220425 3 6 0.000151569 0.000023682 -0.000178495 4 6 -0.000125865 0.000325604 0.000036844 5 9 0.000046029 -0.000021573 -0.000011890 6 6 0.000143903 0.000000546 -0.000123470 7 9 0.000102443 0.000013145 -0.000040028 8 6 -0.000374879 -0.000310840 0.000129376 9 16 -0.000039281 0.000088872 -0.000280045 10 16 0.000145172 -0.000063660 0.000379541 11 6 -0.000050239 -0.000009486 0.000042137 12 6 0.000014012 0.000040668 -0.000027948 13 9 -0.000018895 0.000000647 -0.000031117 14 6 -0.000087174 -0.000088564 0.000042423 15 6 0.000109632 0.000075950 -0.000001553 16 6 -0.000045533 0.000004810 0.000072583 17 6 0.000004441 -0.000021521 -0.000155608 18 9 -0.000049436 0.000026067 0.000030114 19 9 0.000054418 -0.000003344 0.000009673 20 9 0.000052347 -0.000003059 -0.000038651 21 6 0.000087999 0.000323637 0.000094447 22 6 0.000100842 -0.000297294 -0.000044429 23 9 -0.000180927 0.000130318 0.000085348 24 9 -0.000042020 -0.000134220 -0.000037038 25 16 -0.000074305 -0.000065282 0.000106489 26 16 0.000047644 -0.000053261 -0.000049807 27 6 -0.000083956 -0.000029012 -0.000133889 28 6 0.000016868 0.000157197 0.000003629 29 9 0.000080048 -0.000011589 -0.000001957 30 6 -0.000099650 -0.000040644 -0.000060417 31 9 -0.000006921 -0.000000479 0.000010524 32 6 0.000184873 0.000113081 0.000027390 33 16 -0.000036574 -0.000009610 -0.000186216 34 16 -0.000024492 0.000103893 0.000212508 35 6 0.000013507 -0.000036857 0.000044304 36 6 0.000079789 0.000028584 0.000058339 37 9 -0.000005220 0.000011708 -0.000036484 38 6 -0.000042601 -0.000007885 0.000025214 39 6 0.000004666 -0.000026608 0.000109294 40 6 0.000153334 0.000020295 0.000016017 41 6 -0.000160842 -0.000063553 -0.000139482 42 9 0.000060588 -0.000063748 0.000025153 43 9 -0.000058146 -0.000002701 0.000004626 44 9 -0.000031374 0.000033387 -0.000019303 45 6 -0.000008978 -0.000108907 0.000045438 46 6 0.000015570 0.000049951 0.000105976 47 9 0.000034638 -0.000000601 -0.000022470 48 9 -0.000014834 0.000025862 -0.000007863 49 17 0.000049717 -0.000115355 -0.000110619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379541 RMS 0.000105671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326216 RMS 0.000072588 Search for a local minimum. Step number 17 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= 1.28D-05 DEPred=-7.92D-06 R=-1.62D+00 Trust test=-1.62D+00 RLast= 3.21D-02 DXMaxT set to 1.07D+00 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00478 0.00915 0.00959 0.01106 Eigenvalues --- 0.01341 0.01495 0.01657 0.01728 0.01942 Eigenvalues --- 0.02011 0.02025 0.02064 0.02096 0.02137 Eigenvalues --- 0.02158 0.02190 0.02203 0.02286 0.02314 Eigenvalues --- 0.02330 0.02336 0.02349 0.02354 0.02385 Eigenvalues --- 0.02389 0.02399 0.02409 0.02420 0.02430 Eigenvalues --- 0.02436 0.02449 0.02451 0.02461 0.02477 Eigenvalues --- 0.02491 0.02520 0.02654 0.02684 0.02750 Eigenvalues --- 0.03211 0.03380 0.04156 0.05214 0.09356 Eigenvalues --- 0.10125 0.11895 0.12607 0.14764 0.17104 Eigenvalues --- 0.17595 0.21356 0.23870 0.24911 0.24956 Eigenvalues --- 0.24978 0.24987 0.24989 0.24995 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25032 0.25052 0.25078 Eigenvalues --- 0.25122 0.25188 0.25329 0.25410 0.25878 Eigenvalues --- 0.26215 0.26883 0.27536 0.27805 0.28087 Eigenvalues --- 0.28719 0.29009 0.29249 0.29435 0.29707 Eigenvalues --- 0.29988 0.30135 0.30218 0.30661 0.31252 Eigenvalues --- 0.41198 0.43315 0.43701 0.44063 0.44260 Eigenvalues --- 0.44704 0.44948 0.45338 0.46355 0.46920 Eigenvalues --- 0.48062 0.48175 0.48293 0.48715 0.49140 Eigenvalues --- 0.49279 0.49874 0.50030 0.50151 0.50222 Eigenvalues --- 0.50790 0.50896 0.51608 0.52466 0.53004 Eigenvalues --- 0.54022 0.54392 0.54791 0.55079 0.55662 Eigenvalues --- 0.56472 0.56517 0.56759 0.56825 0.56976 Eigenvalues --- 0.57208 0.57824 0.58081 0.59668 0.60182 Eigenvalues --- 0.69247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.25283746D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.55998 0.00000 0.44002 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02908674 RMS(Int)= 0.00019402 Iteration 2 RMS(Cart)= 0.00032313 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01031 0.00009 -0.00039 0.00180 0.00141 4.01172 R2 3.36012 -0.00009 0.00088 -0.00361 -0.00272 3.35740 R3 3.35920 0.00002 0.00040 -0.00174 -0.00134 3.35786 R4 2.63363 0.00004 -0.00014 0.00034 0.00020 2.63383 R5 2.63867 -0.00015 -0.00001 -0.00033 -0.00034 2.63833 R6 2.52762 -0.00002 -0.00002 0.00019 0.00017 2.52779 R7 2.61899 -0.00023 0.00021 -0.00132 -0.00111 2.61787 R8 2.52771 -0.00010 0.00024 -0.00081 -0.00057 2.52714 R9 2.63408 -0.00033 -0.00079 0.00232 0.00152 2.63560 R10 6.56126 -0.00011 -0.01277 0.03740 0.02464 6.58590 R11 3.35585 0.00004 0.00057 -0.00179 -0.00123 3.35463 R12 2.63900 0.00002 0.00015 -0.00052 -0.00037 2.63863 R13 4.01352 -0.00032 -0.00085 0.00159 0.00073 4.01425 R14 3.36053 -0.00000 0.00011 -0.00017 -0.00006 3.36047 R15 2.63757 -0.00002 -0.00024 0.00094 0.00070 2.63827 R16 2.63643 -0.00001 0.00004 -0.00005 -0.00001 2.63642 R17 2.52974 -0.00001 0.00001 -0.00006 -0.00006 2.52969 R18 2.61535 -0.00001 0.00027 -0.00097 -0.00069 2.61465 R19 2.63911 -0.00009 -0.00037 0.00106 0.00070 2.63981 R20 2.52857 -0.00005 -0.00034 0.00114 0.00080 2.52937 R21 2.63670 -0.00002 -0.00018 0.00052 0.00035 2.63705 R22 3.35777 0.00001 0.00089 -0.00300 -0.00211 3.35566 R23 2.62075 -0.00003 0.00003 -0.00018 -0.00016 2.62060 R24 2.53006 -0.00002 -0.00018 0.00066 0.00048 2.53055 R25 2.52848 -0.00006 -0.00000 -0.00006 -0.00007 2.52842 R26 2.61328 0.00007 -0.00004 0.00067 0.00063 2.61390 R27 2.53136 -0.00010 -0.00026 0.00086 0.00060 2.53196 R28 2.53275 -0.00023 -0.00061 0.00185 0.00124 2.53399 R29 4.00987 -0.00013 -0.00062 0.00152 0.00090 4.01077 R30 3.36071 -0.00010 0.00066 -0.00305 -0.00240 3.35831 R31 2.63674 0.00002 0.00004 0.00001 0.00005 2.63679 R32 2.63813 -0.00010 -0.00041 0.00115 0.00075 2.63888 R33 2.52703 0.00004 -0.00025 0.00103 0.00079 2.52782 R34 2.62131 0.00004 -0.00001 0.00008 0.00007 2.62138 R35 2.52939 -0.00001 0.00020 -0.00087 -0.00067 2.52872 R36 2.63690 -0.00007 -0.00026 0.00059 0.00033 2.63723 R37 3.35827 -0.00002 0.00039 -0.00151 -0.00112 3.35715 R38 2.63906 -0.00004 -0.00023 0.00076 0.00053 2.63960 R39 4.01191 -0.00021 -0.00066 0.00145 0.00079 4.01270 R40 3.36039 -0.00007 0.00025 -0.00110 -0.00085 3.35953 R41 2.63760 -0.00002 -0.00030 0.00117 0.00087 2.63847 R42 2.63697 -0.00011 0.00005 -0.00055 -0.00050 2.63647 R43 2.52983 -0.00002 0.00001 -0.00006 -0.00006 2.52977 R44 2.61575 -0.00007 0.00029 -0.00125 -0.00097 2.61479 R45 2.63879 -0.00003 -0.00039 0.00144 0.00104 2.63984 R46 2.52861 -0.00005 -0.00035 0.00115 0.00081 2.52942 R47 2.63680 -0.00003 -0.00000 -0.00006 -0.00006 2.63674 R48 2.62074 0.00005 -0.00002 0.00035 0.00033 2.62107 R49 2.53012 -0.00002 -0.00032 0.00115 0.00083 2.53095 R50 2.52813 -0.00009 0.00004 -0.00032 -0.00027 2.52786 R51 2.61505 -0.00003 0.00047 -0.00167 -0.00119 2.61386 R52 2.52866 0.00000 -0.00023 0.00093 0.00070 2.52935 R53 2.52997 -0.00002 -0.00044 0.00152 0.00109 2.53105 A1 1.77024 -0.00019 -0.00024 -0.00120 -0.00144 1.76880 A2 1.76874 -0.00004 0.00024 -0.00182 -0.00159 1.76716 A3 2.10465 -0.00003 -0.00092 0.00230 0.00137 2.10602 A4 2.12160 0.00009 0.00035 -0.00008 0.00027 2.12186 A5 2.05670 -0.00006 0.00056 -0.00222 -0.00166 2.05504 A6 2.10110 -0.00008 0.00024 -0.00153 -0.00130 2.09980 A7 2.11256 0.00005 -0.00035 0.00178 0.00143 2.11399 A8 2.06949 0.00003 0.00011 -0.00024 -0.00013 2.06936 A9 2.06991 0.00002 -0.00005 0.00043 0.00038 2.07029 A10 2.11372 0.00006 -0.00004 0.00005 0.00001 2.11373 A11 1.49058 -0.00027 0.00634 -0.02895 -0.02263 1.46795 A12 2.09952 -0.00008 0.00005 -0.00040 -0.00036 2.09916 A13 1.52790 0.00012 -0.00754 0.03668 0.02914 1.55704 A14 1.69881 0.00009 0.00415 -0.01664 -0.01249 1.68632 A15 2.11220 0.00013 -0.00029 0.00167 0.00138 2.11358 A16 2.05679 0.00000 0.00035 -0.00135 -0.00100 2.05579 A17 2.11238 -0.00014 -0.00015 -0.00003 -0.00019 2.11220 A18 1.77381 -0.00021 -0.00155 0.00520 0.00363 1.77744 A19 1.76541 0.00001 -0.00027 0.00239 0.00212 1.76753 A20 2.12341 -0.00002 -0.00008 0.00045 0.00037 2.12378 A21 2.10408 0.00001 -0.00011 0.00036 0.00025 2.10433 A22 2.05558 0.00002 0.00019 -0.00076 -0.00058 2.05501 A23 2.09603 0.00001 0.00003 -0.00005 -0.00001 2.09602 A24 2.11540 -0.00001 0.00005 -0.00021 -0.00016 2.11524 A25 2.07172 -0.00000 -0.00009 0.00025 0.00016 2.07188 A26 2.11316 -0.00000 -0.00046 0.00175 0.00130 2.11445 A27 2.06976 -0.00004 0.00010 -0.00060 -0.00051 2.06926 A28 2.10026 0.00005 0.00036 -0.00116 -0.00079 2.09947 A29 2.05516 0.00002 0.00063 -0.00235 -0.00173 2.05343 A30 2.11326 -0.00001 -0.00032 0.00144 0.00111 2.11437 A31 2.11381 -0.00001 -0.00034 0.00120 0.00085 2.11467 A32 2.11447 0.00000 -0.00029 0.00121 0.00092 2.11539 A33 2.09848 0.00006 0.00013 -0.00005 0.00009 2.09857 A34 2.07019 -0.00006 0.00014 -0.00115 -0.00101 2.06918 A35 2.11254 -0.00003 -0.00012 0.00036 0.00023 2.11277 A36 2.10048 0.00003 0.00009 0.00003 0.00012 2.10060 A37 2.07017 -0.00001 0.00004 -0.00040 -0.00036 2.06981 A38 2.11233 -0.00003 -0.00005 0.00025 0.00021 2.11254 A39 2.10023 0.00010 -0.00006 0.00070 0.00065 2.10087 A40 2.07062 -0.00007 0.00010 -0.00096 -0.00086 2.06976 A41 2.11418 -0.00003 -0.00048 0.00146 0.00099 2.11517 A42 2.09562 0.00008 0.00013 0.00009 0.00022 2.09584 A43 2.07331 -0.00005 0.00036 -0.00158 -0.00122 2.07209 A44 1.77214 -0.00029 0.00004 -0.00202 -0.00198 1.77016 A45 1.76921 -0.00011 -0.00054 0.00088 0.00035 1.76957 A46 2.10264 -0.00000 -0.00018 0.00070 0.00052 2.10316 A47 2.12451 -0.00004 -0.00042 0.00118 0.00077 2.12528 A48 2.05570 0.00004 0.00061 -0.00201 -0.00140 2.05430 A49 2.09974 0.00012 0.00040 -0.00054 -0.00014 2.09959 A50 2.11234 -0.00008 -0.00047 0.00118 0.00071 2.11304 A51 2.07111 -0.00004 0.00007 -0.00064 -0.00057 2.07054 A52 2.07000 -0.00002 0.00011 -0.00047 -0.00035 2.06965 A53 2.11433 0.00003 0.00005 0.00019 0.00025 2.11457 A54 2.09881 -0.00001 -0.00017 0.00028 0.00011 2.09892 A55 2.11299 0.00013 0.00041 -0.00067 -0.00027 2.11272 A56 2.05533 0.00001 0.00034 -0.00121 -0.00087 2.05446 A57 2.11412 -0.00015 -0.00078 0.00189 0.00112 2.11524 A58 1.76864 0.00002 0.00033 -0.00061 -0.00028 1.76836 A59 1.76776 -0.00015 -0.00023 0.00219 0.00195 1.76972 A60 2.12277 0.00008 -0.00028 0.00222 0.00194 2.12471 A61 2.10477 -0.00011 0.00006 -0.00141 -0.00136 2.10341 A62 2.05532 0.00003 0.00025 -0.00094 -0.00068 2.05464 A63 2.09586 -0.00003 0.00008 -0.00044 -0.00037 2.09549 A64 2.11562 -0.00000 0.00001 -0.00008 -0.00007 2.11555 A65 2.07168 0.00003 -0.00009 0.00054 0.00044 2.07213 A66 2.11329 -0.00000 -0.00044 0.00177 0.00133 2.11462 A67 2.06914 -0.00000 0.00015 -0.00051 -0.00036 2.06878 A68 2.10074 0.00000 0.00030 -0.00127 -0.00097 2.09977 A69 2.11265 0.00002 -0.00035 0.00193 0.00159 2.11424 A70 2.11518 -0.00003 -0.00032 0.00064 0.00032 2.11550 A71 2.05472 0.00001 0.00064 -0.00248 -0.00184 2.05288 A72 2.11510 -0.00003 -0.00035 0.00127 0.00092 2.11602 A73 2.09873 0.00007 0.00015 -0.00004 0.00011 2.09883 A74 2.06932 -0.00005 0.00020 -0.00122 -0.00102 2.06830 A75 2.11221 -0.00001 -0.00011 0.00046 0.00035 2.11256 A76 2.10038 0.00001 0.00003 -0.00018 -0.00014 2.10023 A77 2.07060 -0.00000 0.00008 -0.00029 -0.00021 2.07039 A78 2.11332 -0.00002 -0.00021 0.00055 0.00033 2.11365 A79 2.10015 0.00005 0.00039 -0.00100 -0.00061 2.09953 A80 2.06971 -0.00002 -0.00017 0.00045 0.00028 2.06999 A81 2.11527 0.00002 -0.00033 0.00131 0.00099 2.11626 A82 2.09580 0.00000 0.00028 -0.00099 -0.00071 2.09509 A83 2.07211 -0.00002 0.00004 -0.00032 -0.00028 2.07183 D1 -1.45421 -0.00007 -0.00084 0.00809 0.00726 -1.44695 D2 -1.63502 0.00008 -0.00394 0.02742 0.02347 -1.61155 D3 1.54592 0.00009 -0.00335 0.02467 0.02132 1.56724 D4 1.96398 0.00005 0.00487 -0.03366 -0.02879 1.93519 D5 -1.20162 -0.00002 0.00403 -0.03399 -0.02996 -1.23159 D6 -0.01537 -0.00005 -0.00081 0.00056 -0.00025 -0.01562 D7 3.11781 -0.00009 -0.00179 0.00097 -0.00081 3.11700 D8 -3.13383 0.00002 -0.00000 0.00085 0.00085 -3.13298 D9 -0.00065 -0.00003 -0.00098 0.00127 0.00029 -0.00035 D10 -3.12768 0.00010 0.00136 -0.00195 -0.00060 -3.12827 D11 0.02707 0.00003 0.00065 0.00015 0.00079 0.02786 D12 -0.00946 0.00003 0.00052 -0.00221 -0.00170 -0.01115 D13 -3.13790 -0.00004 -0.00019 -0.00011 -0.00030 -3.13820 D14 3.14039 0.00006 -0.00188 0.00903 0.00715 -3.13564 D15 0.00710 -0.00001 0.00165 -0.00181 -0.00016 0.00694 D16 -1.66495 0.00005 -0.00700 0.03496 0.02797 -1.63698 D17 -0.00946 0.00002 -0.00284 0.00943 0.00659 -0.00287 D18 3.14043 -0.00005 0.00069 -0.00140 -0.00071 3.13971 D19 1.46838 0.00001 -0.00795 0.03536 0.02742 1.49579 D20 -3.08109 0.00007 -0.00016 -0.00200 -0.00217 -3.08326 D21 -0.00341 0.00004 -0.00177 0.00313 0.00136 -0.00205 D22 0.06894 -0.00000 0.00342 -0.01303 -0.00960 0.05934 D23 -3.13656 -0.00003 0.00182 -0.00789 -0.00607 3.14055 D24 -1.52698 -0.00018 0.00978 -0.04599 -0.03620 -1.56318 D25 1.55070 -0.00021 0.00818 -0.04085 -0.03266 1.51804 D26 -1.54162 0.00006 -0.00388 0.02631 0.02244 -1.51919 D27 1.66592 0.00008 -0.00224 0.02106 0.01882 1.68474 D28 -0.00669 -0.00004 0.00131 -0.00406 -0.00275 -0.00944 D29 3.14063 -0.00004 0.00053 -0.00296 -0.00244 3.13819 D30 3.07099 -0.00006 -0.00030 0.00114 0.00084 3.07183 D31 -0.06488 -0.00006 -0.00109 0.00224 0.00115 -0.06373 D32 1.45671 0.00007 -0.00131 0.01552 0.01422 1.47093 D33 1.17047 0.00002 0.00154 -0.00314 -0.00159 1.16887 D34 -1.98735 0.00004 0.00108 0.00027 0.00136 -1.98599 D35 -0.01495 0.00005 -0.00105 0.00712 0.00607 -0.00888 D36 3.13415 0.00007 -0.00088 0.00852 0.00764 -3.14140 D37 -3.14075 0.00003 -0.00061 0.00379 0.00318 -3.13757 D38 0.00835 0.00005 -0.00044 0.00520 0.00476 0.01311 D39 -3.12476 -0.00008 0.00137 -0.01080 -0.00943 -3.13420 D40 0.01825 -0.00002 0.00163 -0.00760 -0.00597 0.01229 D41 0.00122 -0.00006 0.00093 -0.00751 -0.00658 -0.00536 D42 -3.13895 -0.00000 0.00119 -0.00431 -0.00312 3.14112 D43 -0.01234 -0.00001 -0.00006 -0.00083 -0.00090 -0.01324 D44 3.13362 -0.00002 -0.00053 0.00001 -0.00053 3.13310 D45 3.13665 0.00001 0.00010 0.00055 0.00066 3.13731 D46 -0.00056 -0.00000 -0.00037 0.00139 0.00103 0.00047 D47 0.00635 -0.00002 0.00009 -0.00136 -0.00128 0.00508 D48 -3.08889 -0.00005 0.00095 -0.00843 -0.00749 -3.09638 D49 -3.13969 -0.00001 0.00056 -0.00221 -0.00165 -3.14134 D50 0.04825 -0.00004 0.00142 -0.00929 -0.00786 0.04039 D51 0.00321 0.00001 0.00041 -0.00096 -0.00055 0.00266 D52 3.13439 -0.00002 -0.00044 0.00003 -0.00040 3.13399 D53 3.09843 0.00004 -0.00045 0.00613 0.00567 3.10410 D54 -0.05357 0.00002 -0.00130 0.00712 0.00582 -0.04775 D55 -1.61804 -0.00003 -0.00153 0.00077 -0.00075 -1.61878 D56 1.57147 -0.00006 -0.00067 -0.00645 -0.00711 1.56436 D57 -0.00703 0.00003 -0.00094 0.00553 0.00459 -0.00243 D58 3.13316 -0.00003 -0.00119 0.00238 0.00119 3.13435 D59 -3.13838 0.00006 -0.00011 0.00455 0.00444 -3.13393 D60 0.00181 0.00000 -0.00036 0.00140 0.00104 0.00285 D61 0.01334 0.00000 -0.00072 0.00372 0.00300 0.01634 D62 -3.14124 0.00007 -0.00002 0.00165 0.00163 -3.13960 D63 -3.13388 0.00001 0.00005 0.00264 0.00269 -3.13119 D64 -0.00528 0.00007 0.00075 0.00058 0.00133 -0.00395 D65 -1.46283 0.00000 -0.00012 0.00491 0.00480 -1.45803 D66 2.02029 0.00002 -0.00136 -0.00407 -0.00543 2.01487 D67 -1.14982 -0.00001 -0.00053 -0.00949 -0.01002 -1.15983 D68 -0.02670 -0.00004 0.00003 -0.00200 -0.00197 -0.02867 D69 3.11431 -0.00007 0.00047 -0.00539 -0.00493 3.10938 D70 -3.14088 -0.00001 -0.00076 0.00316 0.00241 -3.13847 D71 0.00013 -0.00004 -0.00032 -0.00023 -0.00055 -0.00042 D72 -3.12435 0.00005 -0.00078 0.00573 0.00495 -3.11940 D73 0.02162 0.00006 -0.00024 0.00465 0.00441 0.02603 D74 -0.01054 0.00002 0.00003 0.00049 0.00051 -0.01002 D75 3.13544 0.00002 0.00056 -0.00059 -0.00003 3.13541 D76 3.13872 0.00004 0.00015 0.00197 0.00212 3.14084 D77 0.00739 0.00003 0.00027 0.00133 0.00160 0.00898 D78 -0.00344 0.00001 0.00058 -0.00137 -0.00079 -0.00423 D79 -3.13478 0.00000 0.00069 -0.00201 -0.00132 -3.13610 D80 -3.10512 0.00003 0.00108 -0.00279 -0.00171 -3.10683 D81 -0.00445 -0.00000 0.00009 -0.00259 -0.00249 -0.00695 D82 0.04690 0.00003 0.00120 -0.00344 -0.00224 0.04466 D83 -3.13562 -0.00001 0.00021 -0.00323 -0.00303 -3.13865 D84 -1.57958 0.00012 -0.00081 0.01548 0.01467 -1.56490 D85 1.60432 0.00016 0.00019 0.01535 0.01554 1.61986 D86 -0.00594 -0.00002 -0.00039 0.00285 0.00246 -0.00348 D87 3.14078 -0.00001 -0.00070 0.00307 0.00238 -3.14003 D88 3.09470 -0.00005 -0.00135 0.00299 0.00164 3.09634 D89 -0.04176 -0.00004 -0.00166 0.00321 0.00155 -0.04021 D90 1.45898 0.00003 -0.00044 0.00598 0.00552 1.46451 D91 1.17707 -0.00007 0.00227 -0.02096 -0.01870 1.15836 D92 -1.99231 -0.00005 0.00381 -0.02659 -0.02279 -2.01510 D93 -0.02591 0.00004 0.00131 -0.00268 -0.00137 -0.02728 D94 3.12311 0.00004 0.00166 -0.00478 -0.00312 3.12000 D95 -3.14047 0.00002 -0.00019 0.00281 0.00262 -3.13785 D96 0.00855 0.00002 0.00016 0.00071 0.00087 0.00942 D97 -3.11052 -0.00005 -0.00157 0.00384 0.00226 -3.10826 D98 0.03053 -0.00003 -0.00099 0.00279 0.00179 0.03232 D99 0.00433 -0.00003 -0.00009 -0.00153 -0.00162 0.00271 D100 -3.13781 -0.00001 0.00049 -0.00258 -0.00209 -3.13990 D101 -0.01428 0.00000 -0.00002 -0.00038 -0.00040 -0.01468 D102 3.13184 -0.00001 -0.00026 0.00058 0.00032 3.13216 D103 3.13465 0.00000 0.00032 -0.00245 -0.00212 3.13252 D104 -0.00242 -0.00001 0.00009 -0.00149 -0.00141 -0.00383 D105 -3.09688 -0.00000 0.00042 -0.00192 -0.00151 -3.09838 D106 0.00669 -0.00002 -0.00018 0.00079 0.00062 0.00730 D107 0.04011 0.00000 0.00066 -0.00290 -0.00224 0.03787 D108 -3.13951 -0.00001 0.00006 -0.00018 -0.00011 -3.13963 D109 3.10970 -0.00001 -0.00035 0.00115 0.00079 3.11050 D110 -0.04179 -0.00001 -0.00074 0.00242 0.00168 -0.04011 D111 0.00620 0.00000 0.00024 -0.00160 -0.00136 0.00484 D112 3.13789 -0.00000 -0.00014 -0.00033 -0.00047 3.13742 D113 -0.01183 0.00002 -0.00011 0.00202 0.00191 -0.00993 D114 3.13030 -0.00000 -0.00068 0.00305 0.00237 3.13267 D115 3.13950 0.00003 0.00027 0.00076 0.00103 3.14052 D116 -0.00156 0.00001 -0.00030 0.00179 0.00149 -0.00007 D117 0.01368 0.00001 0.00034 -0.00185 -0.00151 0.01217 D118 -3.13224 0.00001 -0.00020 -0.00078 -0.00098 -3.13321 D119 -3.13296 0.00000 0.00064 -0.00207 -0.00143 -3.13439 D120 0.00431 -0.00001 0.00010 -0.00100 -0.00090 0.00341 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.196465 0.001800 NO RMS Displacement 0.029178 0.001200 NO Predicted change in Energy=-1.530802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.495505 -2.287965 -0.613833 2 16 0 4.251007 -1.435719 1.315068 3 6 0 3.721060 0.209395 0.902579 4 6 0 2.417052 0.623702 1.168059 5 9 0 1.540087 -0.220679 1.722369 6 6 0 2.002087 1.912953 0.876949 7 9 0 0.741508 2.259151 1.158861 8 6 0 2.873021 2.837439 0.300764 9 16 0 2.368291 4.514084 0.008510 10 16 0 1.466233 4.369714 -1.909273 11 6 0 -0.178003 3.844655 -1.481370 12 6 0 -1.055830 4.677560 -0.785082 13 9 0 -0.665399 5.902572 -0.412391 14 6 0 -2.333033 4.258531 -0.457125 15 6 0 -2.794923 2.992530 -0.824965 16 6 0 -1.920723 2.163558 -1.529168 17 6 0 -0.637468 2.579987 -1.850017 18 9 0 0.159896 1.739472 -2.519298 19 9 0 -2.306827 0.936091 -1.899920 20 9 0 -3.127342 5.096550 0.219880 21 6 0 4.177881 2.421083 0.029372 22 6 0 4.594693 1.137575 0.332964 23 9 0 5.858873 0.787769 0.054437 24 9 0 5.056505 3.265693 -0.527288 25 16 0 -4.456395 2.480371 -0.463790 26 16 0 -4.199879 1.509391 1.405973 27 6 0 -3.681146 -0.110728 0.891808 28 6 0 -2.405124 -0.579077 1.207025 29 9 0 -1.545498 0.200356 1.872513 30 6 0 -2.001380 -1.855751 0.844604 31 9 0 -0.766243 -2.253530 1.171462 32 6 0 -2.853119 -2.710659 0.143702 33 16 0 -2.352455 -4.363386 -0.273285 34 16 0 -1.438092 -4.057081 -2.165129 35 6 0 0.200625 -3.560535 -1.687025 36 6 0 1.076183 -4.438537 -1.045202 37 9 0 0.679602 -5.681600 -0.745820 38 6 0 2.358201 -4.048386 -0.700531 39 6 0 2.828373 -2.767047 -0.998114 40 6 0 1.956126 -1.892435 -1.647043 41 6 0 0.666167 -2.278381 -1.979985 42 9 0 -0.129381 -1.394280 -2.592255 43 9 0 2.350580 -0.649675 -1.953213 44 9 0 3.148913 -4.930109 -0.076871 45 6 0 -4.129434 -2.239724 -0.173045 46 6 0 -4.535725 -0.971058 0.199305 47 9 0 -5.773545 -0.572066 -0.120906 48 9 0 -4.989045 -3.017111 -0.842565 49 17 0 2.868839 2.555736 4.190790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122913 0.000000 3 C 3.022594 1.776904 0.000000 4 C 3.996612 2.761560 1.393761 0.000000 5 F 4.297209 2.998550 2.369317 1.337649 0.000000 6 C 5.107570 4.057485 2.420255 1.385319 2.341061 7 F 6.157207 5.098337 3.625591 2.341415 2.665488 8 C 5.453320 4.602992 2.826299 2.420897 3.626260 9 S 7.154035 6.375881 4.599966 4.059804 5.103060 10 S 7.428280 7.200999 5.504454 4.940307 5.853716 11 C 7.759080 7.437643 5.839609 4.912059 5.453689 12 C 8.908714 8.363332 6.755100 5.684139 6.084311 13 F 9.682995 9.000315 7.306329 6.313937 6.849495 14 C 9.460978 8.883396 7.409207 6.198106 6.309880 15 C 9.004363 8.592686 7.293031 6.062027 5.967072 16 C 7.862689 7.689910 6.446850 5.335024 5.313595 17 C 7.181401 7.073955 5.673911 4.718678 5.034622 18 F 6.216796 6.443709 5.170326 4.465008 4.872254 19 F 7.636772 7.678985 6.687116 5.641375 5.409053 20 F 10.645841 9.915140 8.441030 7.186496 7.232932 21 C 4.763373 4.066113 2.421309 2.761830 4.099159 22 C 3.555360 2.775696 1.396143 2.388216 3.620210 23 F 3.430087 3.019656 2.371520 3.621216 4.738235 24 F 5.582591 5.113352 3.628896 4.101345 5.438836 25 S 10.143769 9.711794 8.596224 7.304411 6.930567 26 S 9.700991 8.949827 8.042678 6.680181 6.003371 27 C 8.594471 8.053185 7.409133 6.148473 5.288024 28 C 7.338563 6.711899 6.184215 4.970068 3.994837 29 F 6.990520 6.048715 5.355137 4.046885 3.117796 30 C 6.672583 6.284115 6.083955 5.076893 3.998240 31 F 5.556479 5.085492 5.125836 4.290902 3.123322 32 C 7.399649 7.312056 7.233426 6.319966 5.290789 33 S 7.163652 7.395932 7.692891 7.049589 6.024661 34 S 6.383092 7.165832 7.364136 6.919682 6.220946 35 C 4.606210 5.471105 5.771645 5.529185 4.957092 36 C 4.062364 4.966618 5.691441 5.685307 5.066062 37 F 5.108356 5.918589 6.831655 6.814580 6.054259 38 C 2.770319 3.804127 4.749321 5.032246 4.603379 39 C 1.776660 3.024422 3.642627 4.044585 3.942676 40 C 2.769912 3.774806 3.746099 3.803708 3.784283 41 C 4.065747 4.941511 4.881658 4.625782 4.324962 42 F 5.109050 5.869981 5.441648 4.969560 4.772886 43 F 3.013078 3.861495 3.282037 3.371682 3.788250 44 F 3.013730 3.919550 5.263191 5.738492 5.291911 45 C 8.636330 8.549426 8.293697 7.270092 6.309723 46 C 9.162890 8.869470 8.370339 7.198809 6.308589 47 F 10.423084 10.163639 9.581532 8.377182 7.550521 48 F 9.515286 9.619497 9.451021 8.494021 7.551721 49 Cl 7.013692 5.109978 4.128429 3.615767 3.945524 6 7 8 9 10 6 C 0.000000 7 F 1.337306 0.000000 8 C 1.394700 2.369409 0.000000 9 S 2.766618 3.009063 1.775191 0.000000 10 S 3.753112 3.793830 3.034993 2.124251 0.000000 11 C 3.747791 3.214054 3.674131 3.025144 1.778286 12 C 4.444801 3.585811 4.472245 3.518682 2.778376 13 F 4.969400 4.209838 4.735404 3.362787 3.022278 14 C 5.106345 4.007710 5.449487 4.731234 4.068848 15 C 5.203202 4.120650 5.780737 5.446889 4.607582 16 C 4.608758 3.784457 5.175205 5.126897 4.059935 17 C 3.853379 3.325336 4.125006 4.028578 2.762642 18 F 3.867591 3.759946 4.064398 4.354916 2.999470 19 F 5.218430 4.516523 5.940452 6.188770 5.101553 20 F 6.072732 4.888816 6.412058 5.530455 5.114931 21 C 2.389699 3.620861 1.396305 2.766895 3.861158 22 C 2.760206 4.097204 2.419655 4.057456 5.026093 23 F 4.100898 5.438028 3.630032 5.106045 5.998481 24 F 3.623707 4.740825 2.374168 3.011985 4.002349 25 S 6.620539 5.449782 7.377831 7.136904 6.382520 26 S 6.237557 5.004049 7.280873 7.356762 7.160805 27 C 6.032798 5.024690 7.210973 7.665820 7.376715 28 C 5.073724 4.237823 6.352378 7.082530 7.013505 29 F 4.063188 3.158849 5.380327 6.115595 6.384040 30 C 5.498357 4.955260 6.788341 7.769677 7.639672 31 F 5.010985 4.757915 6.318253 7.548402 7.638209 32 C 6.744514 6.216984 7.974631 8.915061 8.544190 33 S 7.725122 7.448600 8.915549 10.058545 9.670877 34 S 7.531957 7.462864 8.497101 9.626948 8.916919 35 C 6.307004 6.500797 7.212979 8.530714 8.033679 36 C 6.700253 7.058960 7.614465 9.106551 8.859122 37 F 7.877791 8.166221 8.858919 10.362078 10.148957 38 C 6.176798 6.771710 6.977264 8.591783 8.551086 39 C 5.108915 5.854076 5.753202 7.364770 7.322499 40 C 4.566577 5.155973 5.196764 6.629798 6.286753 41 C 5.245383 5.517900 6.020269 7.279349 6.696438 42 F 5.245601 5.308189 5.940658 6.921785 6.019641 43 F 3.833840 4.553612 4.184892 5.523865 5.096888 44 F 7.003748 7.681673 7.781615 9.476785 9.626828 45 C 7.479490 6.763129 8.662358 9.373757 8.832363 46 C 7.177724 6.261325 8.330935 8.819787 8.306230 47 F 8.223837 7.217999 9.304066 9.600791 8.946163 48 F 8.725720 8.042628 9.868892 10.562842 9.867809 49 Cl 3.485106 3.715655 3.900214 4.645120 6.516792 11 12 13 14 15 11 C 0.000000 12 C 1.396111 0.000000 13 F 2.369661 1.338652 0.000000 14 C 2.421678 1.383615 2.342195 0.000000 15 C 2.829356 2.421851 3.629523 1.396928 0.000000 16 C 2.421868 2.760780 4.099177 2.389181 1.395465 17 C 1.395132 2.389335 3.620375 2.762716 2.423951 18 F 2.371343 3.621858 4.738309 4.100355 3.629307 19 F 3.628611 4.099566 5.438103 3.622285 2.371225 20 F 3.627684 2.340228 2.666571 1.338484 2.372574 21 C 4.825208 5.757322 5.981078 6.782692 7.048152 22 C 5.779163 6.760912 7.136478 7.639241 7.706367 23 F 6.938814 7.977994 8.303328 8.911522 8.973434 24 F 5.352153 6.278572 6.301311 7.456268 7.861816 25 S 4.604495 4.061368 5.107421 2.769578 1.775737 26 S 5.474093 4.972229 5.924444 3.809727 3.025010 27 C 5.792153 5.712438 6.852405 4.767332 3.655532 28 C 5.635329 5.781117 6.903689 5.116350 4.127627 29 F 5.138043 5.229526 6.205693 4.745125 4.078442 30 C 6.421019 6.799566 7.972231 6.260107 5.188738 31 F 6.676182 7.207769 8.309077 6.893045 5.968452 32 C 7.264244 7.660200 8.904106 7.014349 5.785159 33 S 8.576692 9.147780 10.404586 8.623899 7.389833 34 S 8.030740 8.851249 10.142181 8.536252 7.303016 35 C 7.417714 8.382027 9.587756 8.310828 7.256660 36 C 8.388951 9.365701 10.505812 9.359892 8.381809 37 F 9.593021 10.503592 11.666758 10.390646 9.344470 38 C 8.327193 9.370427 10.404170 9.543155 8.726092 39 C 7.279178 8.399678 9.365458 8.734502 8.051346 40 C 6.123411 7.278715 8.316183 7.592574 6.863758 41 C 6.201033 7.264859 8.435544 7.351566 6.410594 42 F 5.355639 6.402455 7.634342 6.431885 5.428861 43 F 5.178356 6.430209 7.375785 6.947302 6.404280 44 F 9.488808 10.511362 11.489497 10.706421 9.932626 45 C 7.371918 7.594106 8.851768 6.747968 5.438970 46 C 6.708614 6.707129 7.912041 5.712386 4.448545 47 F 7.257298 7.089185 8.252215 5.940104 4.698322 48 F 8.404643 8.641842 9.921678 7.754865 6.397676 49 Cl 6.566426 6.683148 6.699360 7.180675 7.578046 16 17 18 19 20 16 C 0.000000 17 C 1.386759 0.000000 18 F 2.342900 1.337980 0.000000 19 F 1.339108 2.343426 2.667165 0.000000 20 F 3.621815 4.100858 5.438658 4.740909 0.000000 21 C 6.299869 5.171551 4.806716 6.926674 7.782076 22 C 6.853527 5.849912 5.307081 7.256539 8.678485 23 F 8.057464 7.002959 6.325203 8.397629 9.967198 24 F 7.134436 5.885671 5.502202 7.844095 8.419362 25 S 2.768580 4.063958 5.107268 3.011297 3.013002 26 S 3.773266 4.943523 5.870973 3.852434 3.927450 27 C 3.759335 4.901177 5.460081 3.283037 5.279578 28 C 3.904285 4.738122 5.083353 3.458107 5.805928 29 F 3.945427 4.510476 4.956334 3.918186 5.404271 30 C 4.668635 5.366285 5.377042 3.926843 7.070542 31 F 5.304423 5.701650 5.515751 4.688334 7.778431 32 C 5.236970 6.072476 5.997791 4.215876 7.812395 33 S 6.660678 7.323776 6.971467 5.543689 9.504423 34 S 6.271661 6.692605 6.023207 5.075116 9.608892 35 C 6.106576 6.199595 5.365110 5.152891 9.468726 36 C 7.266590 7.269388 6.417190 6.407958 10.497045 37 F 8.301917 8.438468 7.647720 7.351499 11.471439 38 C 7.588418 7.364149 6.452888 6.931525 10.703654 39 C 6.866353 6.428730 5.453759 6.395058 9.939326 40 C 5.612035 5.174021 4.144638 5.122234 8.841548 41 C 5.160045 5.031908 4.085378 4.379262 8.580194 42 F 4.122775 4.074785 3.147921 3.263623 7.682888 43 F 5.132068 4.401113 3.290528 4.920258 8.230982 44 F 8.839146 8.595480 7.706036 8.215894 11.832723 45 C 5.109439 6.183500 6.303749 4.048431 7.414816 46 C 4.433021 5.657389 6.065198 3.607208 6.228952 47 F 4.930627 6.269335 6.804499 4.178225 6.265121 48 F 6.060145 7.160914 7.207503 4.892862 8.392033 49 Cl 7.470718 6.984706 7.282166 8.155214 7.627453 21 22 23 24 25 21 C 0.000000 22 C 1.383218 0.000000 23 F 2.343944 1.340929 0.000000 24 F 1.339857 2.341407 2.668764 0.000000 25 S 8.648552 9.184777 10.466051 9.545471 0.000000 26 S 8.538916 8.867587 10.174767 9.617834 2.122408 27 C 8.301697 8.388092 9.618755 9.474207 3.025302 28 C 7.329651 7.260050 8.455198 8.571231 4.044694 29 F 6.409826 6.399261 7.646906 7.664318 4.373797 30 C 7.559046 7.261540 8.330434 8.827514 5.151791 31 F 6.899329 6.398618 7.374917 8.200729 6.221020 32 C 8.705332 8.385382 9.388598 9.936254 5.466839 33 S 9.421566 8.882059 9.698851 10.637671 7.162392 34 S 8.849949 8.343825 9.035748 9.923977 7.398850 35 C 7.385413 6.742434 7.345489 8.457064 7.725068 36 C 7.604579 6.735895 7.169212 8.687137 8.877992 37 F 8.859591 7.936804 8.325743 9.962885 9.647578 38 C 6.760031 5.741446 6.017730 7.797859 9.440309 39 C 5.458350 4.487508 4.788373 6.448270 8.993817 40 C 5.133517 4.479221 5.030901 6.121477 7.851239 41 C 6.201179 5.696649 6.364303 7.219567 7.154384 42 F 6.323166 6.106068 6.901123 7.271371 6.185979 43 F 4.086469 3.668366 4.290108 4.968440 7.638748 44 F 7.423617 6.251003 6.328923 8.426918 10.625706 45 C 9.527622 9.368703 10.439528 10.715249 4.740330 46 C 9.352136 9.371699 10.543346 10.511369 3.515445 47 F 10.392902 10.518044 11.712944 11.497109 3.342129 48 F 10.694240 10.511485 11.530787 11.852683 5.536198 49 Cl 4.364530 4.457867 5.401428 5.248827 8.679277 26 27 28 29 30 26 S 0.000000 27 C 1.777143 0.000000 28 C 2.760874 1.395329 0.000000 29 F 2.996159 2.370558 1.337665 0.000000 30 C 4.058659 2.422591 1.387175 2.343502 0.000000 31 F 5.099454 3.628563 2.343287 2.668383 1.338143 32 C 4.606073 2.829299 2.423839 3.629417 1.395561 33 S 6.381410 4.605210 4.063876 5.107188 2.767880 34 S 7.166997 5.472646 4.939948 5.868548 3.771159 35 C 7.391564 5.798249 4.904543 5.464755 3.763543 36 C 8.320032 6.716704 5.664579 6.074998 4.439994 37 F 8.952647 7.261719 6.274144 6.812058 4.935000 38 C 8.850687 7.383387 6.193880 6.317534 5.118695 39 C 8.571107 7.280224 6.085995 6.014709 5.249055 40 C 7.667446 6.434212 5.375046 5.387803 4.676698 41 C 7.034936 5.643141 4.741043 5.086977 3.908033 42 F 6.402038 5.138214 4.503120 4.947970 3.940728 43 F 7.671649 6.690764 5.710412 5.526133 5.312433 44 F 9.882850 8.415134 7.171276 7.222137 6.068468 45 C 4.068676 2.422291 2.763256 4.100612 2.389908 46 C 2.778753 1.396437 2.389270 3.621229 2.760797 47 F 3.023285 2.369928 3.620734 4.737799 4.099914 48 F 5.115459 3.628458 4.101399 5.438911 3.622353 49 Cl 7.669212 7.803564 6.822360 5.514399 7.374090 31 32 33 34 35 31 F 0.000000 32 C 2.370719 0.000000 33 S 3.009129 1.776527 0.000000 34 S 3.851885 3.024211 2.123430 0.000000 35 C 3.288471 3.660492 3.026788 1.777789 0.000000 36 C 3.616959 4.454040 3.515262 2.778727 1.396219 37 F 4.185463 4.700836 3.339812 3.022933 2.369431 38 C 4.060544 5.446109 4.740469 4.069025 2.422046 39 C 4.229896 5.795366 5.469429 4.607476 2.830067 40 C 3.935182 5.196643 5.153318 4.058919 2.421970 41 C 3.461796 4.133071 4.046251 2.761513 1.395160 42 F 3.912732 4.078856 4.374388 2.997610 2.370865 43 F 4.695799 5.976888 6.223531 5.099937 3.628535 44 F 4.904167 6.403046 5.533968 5.115038 3.627772 45 C 3.622009 1.396814 2.770856 3.809791 4.773477 46 C 4.098637 2.420840 4.061760 4.970857 5.718098 47 F 5.437888 3.629392 5.108932 5.926241 6.861077 48 F 4.740403 2.372512 3.014655 3.929374 5.285934 49 Cl 6.742344 8.766678 9.750083 10.132951 8.892516 36 37 38 39 40 36 C 0.000000 37 F 1.338698 0.000000 38 C 1.383686 2.342463 0.000000 39 C 2.422037 3.629806 1.396942 0.000000 40 C 2.760280 4.098718 2.388655 1.395303 0.000000 41 C 2.389185 3.620116 2.762770 2.424459 1.387011 42 F 3.621361 4.737603 4.100117 3.629611 2.343272 43 F 4.099273 5.437852 3.622224 2.371447 1.339323 44 F 2.339982 2.666407 1.338511 2.372820 3.621553 45 C 5.717857 5.941499 6.755658 7.026371 6.271150 46 C 6.713101 7.090987 7.603018 7.673938 6.811907 47 F 7.919767 8.254754 8.862622 8.920787 7.988760 48 F 6.232857 6.264377 7.420629 7.822963 7.081489 49 Cl 8.919029 9.849700 8.234088 7.433598 7.395915 41 42 43 44 45 41 C 0.000000 42 F 1.337686 0.000000 43 F 2.343213 2.667023 0.000000 44 F 4.100919 5.438423 4.741319 0.000000 45 C 5.124872 4.750556 6.905637 7.760268 0.000000 46 C 5.789480 5.233335 7.222037 8.648932 1.383195 47 F 6.916471 6.216124 8.328552 9.929992 2.342414 48 F 5.815571 5.413994 7.791558 8.394773 1.338476 49 Cl 8.142414 8.402478 6.949246 8.621442 9.540194 46 47 48 49 46 C 0.000000 47 F 1.339376 0.000000 48 F 2.340368 2.667298 0.000000 49 Cl 9.121283 10.152077 10.869113 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.756058 4.696463 -0.525758 2 16 0 -2.310157 3.835817 1.334086 3 6 0 -2.893495 2.239005 0.817079 4 6 0 -2.178793 1.084759 1.132493 5 9 0 -1.031528 1.166599 1.815421 6 6 0 -2.639646 -0.167206 0.759256 7 9 0 -1.917266 -1.241686 1.093993 8 6 0 -3.830346 -0.314203 0.048049 9 16 0 -4.465777 -1.922305 -0.353871 10 16 0 -3.475768 -2.336445 -2.187123 11 6 0 -1.925343 -2.985177 -1.606066 12 6 0 -1.848139 -4.202721 -0.927277 13 9 0 -2.959411 -4.910079 -0.689142 14 6 0 -0.636300 -4.697902 -0.479358 15 6 0 0.555257 -4.004369 -0.704330 16 6 0 0.479215 -2.791971 -1.391084 17 6 0 -0.736406 -2.291115 -1.832118 18 9 0 -0.749766 -1.119433 -2.478008 19 9 0 1.588495 -2.080019 -1.627370 20 9 0 -0.624545 -5.865906 0.174221 21 6 0 -4.543782 0.842311 -0.273122 22 6 0 -4.089299 2.090708 0.111900 23 9 0 -4.812541 3.170176 -0.219401 24 9 0 -5.692217 0.761405 -0.958517 25 16 0 2.117957 -4.672370 -0.189561 26 16 0 2.331916 -3.805461 1.735876 27 6 0 3.007102 -2.212368 1.330394 28 6 0 2.285948 -1.048378 1.598739 29 9 0 1.062656 -1.120949 2.135058 30 6 0 2.817305 0.202763 1.322042 31 9 0 2.081969 1.286013 1.598586 32 6 0 4.085806 0.339497 0.756534 33 16 0 4.785045 1.943921 0.451682 34 16 0 4.090437 2.334143 -1.516618 35 6 0 2.465463 2.979195 -1.194281 36 6 0 2.275507 4.197345 -0.538954 37 9 0 3.331111 4.898274 -0.107086 38 6 0 1.006313 4.701406 -0.316114 39 6 0 -0.130219 4.017587 -0.754444 40 6 0 0.060081 2.804332 -1.416764 41 6 0 1.331489 2.291695 -1.627777 42 9 0 1.452862 1.118902 -2.259622 43 9 0 -0.992970 2.102453 -1.855210 44 9 0 0.885950 5.869014 0.327171 45 6 0 4.805721 -0.826639 0.486463 46 6 0 4.280305 -2.073455 0.773894 47 9 0 5.016233 -3.159509 0.504032 48 9 0 6.028145 -0.755540 -0.054041 49 17 0 -4.065210 -0.194603 3.939348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512629 0.0488832 0.0306235 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9778.7891377338 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9778.6138504041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998803 0.001989 -0.000745 -0.048862 Ang= 5.61 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 80777163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 5181. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 5177 5027. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 5181. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 5185 5178. Error on total polarization charges = 0.03221 SCF Done: E(RB3LYP) = -6158.91720232 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000372051 0.000168654 -0.000072401 2 16 0.000028038 -0.000101835 0.000340586 3 6 0.000232179 0.000613997 -0.000379300 4 6 -0.000383914 -0.000395068 0.000095736 5 9 -0.000010039 -0.000015838 0.000015792 6 6 0.000928820 0.000596064 -0.000013142 7 9 -0.000219715 0.000135312 -0.000020662 8 6 -0.000832049 -0.001212494 -0.000125760 9 16 -0.000222117 0.000517390 -0.000283337 10 16 0.000290528 -0.000020045 0.000242616 11 6 -0.000229695 -0.000051206 0.000238407 12 6 0.000495392 -0.000161109 -0.000194091 13 9 0.000021195 -0.000028845 0.000031545 14 6 -0.000814764 0.000027021 0.000127380 15 6 0.001103328 0.000313466 -0.000085824 16 6 -0.000170897 -0.000075647 -0.000072013 17 6 -0.000000615 0.000083085 0.000070382 18 9 0.000078396 -0.000080156 0.000199806 19 9 -0.000063771 0.000088328 0.000069362 20 9 0.000191156 -0.000155160 -0.000102095 21 6 0.000360022 0.000408635 0.000128688 22 6 0.000653399 -0.000479173 -0.000258769 23 9 -0.000696432 0.000159359 0.000101663 24 9 -0.000218590 -0.000188408 0.000129156 25 16 -0.000479262 -0.000196847 0.000092975 26 16 -0.000195270 0.000364642 0.000006772 27 6 -0.000119028 -0.000872979 -0.000199360 28 6 0.000239784 0.000350709 0.000398485 29 9 -0.000079641 -0.000188279 -0.000314622 30 6 -0.000275242 0.000042871 -0.000143279 31 9 0.000095304 -0.000099630 -0.000074601 32 6 0.000202294 0.000564464 0.000242141 33 16 -0.000022766 -0.000082437 -0.000366052 34 16 -0.000170168 -0.000074319 0.000227811 35 6 0.000282120 -0.000153811 0.000139367 36 6 -0.000240097 0.000097002 -0.000168329 37 9 0.000006599 -0.000004018 -0.000013402 38 6 0.000532371 -0.000033408 0.000250898 39 6 -0.000847409 -0.000351903 0.000054313 40 6 0.000352412 0.000515364 -0.000026062 41 6 0.000048284 -0.000197109 -0.000044671 42 9 -0.000025064 0.000112087 -0.000076060 43 9 -0.000078948 -0.000206667 0.000019635 44 9 -0.000177585 0.000191869 -0.000141284 45 6 0.000190864 -0.000737745 -0.000331425 46 6 -0.000563690 0.000755439 0.000271599 47 9 0.000378958 -0.000107954 0.000058607 48 9 0.000137568 0.000221527 0.000051391 49 17 -0.000084297 -0.000055196 -0.000098574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212494 RMS 0.000328719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120160 RMS 0.000196049 Search for a local minimum. Step number 18 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -2.08D-05 DEPred=-1.53D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.7954D+00 3.3654D-01 Trust test= 1.36D+00 RLast= 1.12D-01 DXMaxT set to 1.07D+00 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00415 0.00925 0.00953 0.01114 Eigenvalues --- 0.01284 0.01544 0.01623 0.01750 0.01940 Eigenvalues --- 0.02005 0.02059 0.02080 0.02095 0.02126 Eigenvalues --- 0.02146 0.02184 0.02211 0.02293 0.02320 Eigenvalues --- 0.02330 0.02339 0.02349 0.02368 0.02383 Eigenvalues --- 0.02398 0.02406 0.02413 0.02419 0.02431 Eigenvalues --- 0.02437 0.02449 0.02454 0.02475 0.02494 Eigenvalues --- 0.02503 0.02599 0.02658 0.02692 0.02878 Eigenvalues --- 0.03142 0.03270 0.04598 0.05428 0.09334 Eigenvalues --- 0.10413 0.11880 0.12615 0.14800 0.17147 Eigenvalues --- 0.17709 0.20832 0.24015 0.24861 0.24946 Eigenvalues --- 0.24979 0.24986 0.24989 0.24994 0.24996 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25032 0.25058 0.25069 Eigenvalues --- 0.25121 0.25262 0.25390 0.25568 0.26046 Eigenvalues --- 0.26369 0.27000 0.27431 0.27982 0.28078 Eigenvalues --- 0.28594 0.29066 0.29262 0.29599 0.29789 Eigenvalues --- 0.30091 0.30162 0.30253 0.30656 0.32873 Eigenvalues --- 0.41581 0.43362 0.43634 0.44059 0.44398 Eigenvalues --- 0.44696 0.44951 0.45347 0.46364 0.46923 Eigenvalues --- 0.48061 0.48085 0.48317 0.48659 0.49110 Eigenvalues --- 0.49284 0.49893 0.50121 0.50192 0.50275 Eigenvalues --- 0.50804 0.50973 0.51764 0.52696 0.53103 Eigenvalues --- 0.54024 0.54415 0.54796 0.55077 0.55649 Eigenvalues --- 0.56473 0.56519 0.56759 0.56837 0.56991 Eigenvalues --- 0.57210 0.57919 0.58110 0.59702 0.60324 Eigenvalues --- 0.80299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.96577187D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48359 1.32502 -0.38042 -0.40393 0.08497 RFO-DIIS coefs: -0.32722 0.13120 0.12168 -0.02422 -0.01066 Iteration 1 RMS(Cart)= 0.00810392 RMS(Int)= 0.00001856 Iteration 2 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01172 0.00001 -0.00098 0.00008 -0.00090 4.01082 R2 3.35740 0.00029 -0.00048 0.00067 0.00019 3.35759 R3 3.35786 0.00004 0.00016 0.00020 0.00036 3.35822 R4 2.63383 0.00021 0.00044 -0.00024 0.00021 2.63404 R5 2.63833 -0.00030 0.00006 -0.00010 -0.00005 2.63828 R6 2.52779 0.00002 0.00004 -0.00004 0.00000 2.52779 R7 2.61787 0.00011 0.00004 0.00007 0.00012 2.61799 R8 2.52714 0.00023 -0.00037 0.00032 -0.00005 2.52709 R9 2.63560 -0.00075 0.00058 -0.00077 -0.00018 2.63542 R10 6.58590 -0.00013 0.00231 -0.00218 0.00013 6.58603 R11 3.35463 0.00028 -0.00050 0.00051 0.00001 3.35464 R12 2.63863 0.00004 -0.00015 0.00015 0.00000 2.63863 R13 4.01425 -0.00062 -0.00078 -0.00015 -0.00093 4.01332 R14 3.36047 0.00003 0.00010 -0.00004 0.00006 3.36053 R15 2.63827 -0.00025 0.00011 -0.00022 -0.00011 2.63816 R16 2.63642 -0.00011 -0.00004 0.00002 -0.00003 2.63639 R17 2.52969 -0.00001 -0.00002 0.00000 -0.00002 2.52967 R18 2.61465 0.00026 -0.00006 0.00018 0.00011 2.61477 R19 2.63981 -0.00031 0.00034 -0.00037 -0.00003 2.63978 R20 2.52937 -0.00026 0.00030 -0.00033 -0.00003 2.52934 R21 2.63705 -0.00020 0.00024 -0.00017 0.00007 2.63712 R22 3.35566 0.00051 -0.00033 0.00067 0.00035 3.35601 R23 2.62060 -0.00005 0.00002 0.00001 0.00003 2.62063 R24 2.53055 -0.00008 0.00023 -0.00020 0.00002 2.53057 R25 2.52842 -0.00000 -0.00003 -0.00002 -0.00005 2.52836 R26 2.61390 -0.00012 -0.00013 0.00003 -0.00010 2.61380 R27 2.53196 -0.00031 0.00025 -0.00027 -0.00001 2.53195 R28 2.53399 -0.00072 0.00055 -0.00067 -0.00012 2.53387 R29 4.01077 -0.00015 -0.00072 -0.00004 -0.00077 4.01000 R30 3.35831 0.00030 -0.00007 0.00036 0.00030 3.35861 R31 2.63679 0.00011 -0.00030 0.00018 -0.00012 2.63667 R32 2.63888 -0.00035 0.00036 -0.00042 -0.00006 2.63882 R33 2.52782 -0.00031 0.00010 -0.00019 -0.00009 2.52773 R34 2.62138 0.00000 -0.00004 0.00002 -0.00002 2.62137 R35 2.52872 0.00010 0.00006 0.00008 0.00013 2.52886 R36 2.63723 -0.00023 0.00031 -0.00028 0.00004 2.63726 R37 3.35715 0.00018 0.00017 0.00017 0.00034 3.35749 R38 2.63960 -0.00017 0.00020 -0.00023 -0.00003 2.63957 R39 4.01270 -0.00023 -0.00077 0.00008 -0.00070 4.01200 R40 3.35953 0.00011 0.00002 0.00016 0.00018 3.35971 R41 2.63847 -0.00018 0.00013 -0.00020 -0.00008 2.63839 R42 2.63647 0.00007 0.00011 -0.00002 0.00009 2.63656 R43 2.52977 0.00000 0.00001 -0.00002 -0.00001 2.52976 R44 2.61479 0.00010 -0.00005 0.00018 0.00013 2.61492 R45 2.63984 -0.00025 0.00036 -0.00040 -0.00004 2.63980 R46 2.52942 -0.00030 0.00034 -0.00036 -0.00002 2.52940 R47 2.63674 -0.00005 -0.00002 0.00003 0.00000 2.63674 R48 2.62107 0.00003 -0.00019 0.00006 -0.00013 2.62094 R49 2.53095 -0.00022 0.00029 -0.00029 0.00000 2.53096 R50 2.52786 0.00013 0.00001 -0.00001 -0.00001 2.52785 R51 2.61386 0.00035 -0.00024 0.00036 0.00012 2.61398 R52 2.52935 -0.00025 0.00013 -0.00019 -0.00006 2.52930 R53 2.53105 -0.00040 0.00042 -0.00042 -0.00000 2.53105 A1 1.76880 -0.00032 0.00125 -0.00071 0.00054 1.76933 A2 1.76716 -0.00051 0.00097 -0.00064 0.00032 1.76748 A3 2.10602 -0.00019 0.00088 -0.00082 0.00007 2.10609 A4 2.12186 -0.00009 -0.00036 0.00029 -0.00008 2.12178 A5 2.05504 0.00028 -0.00052 0.00050 -0.00002 2.05503 A6 2.09980 0.00014 -0.00017 0.00010 -0.00007 2.09973 A7 2.11399 -0.00029 0.00018 -0.00030 -0.00012 2.11387 A8 2.06936 0.00015 -0.00001 0.00019 0.00018 2.06954 A9 2.07029 0.00012 0.00018 -0.00015 0.00002 2.07031 A10 2.11373 0.00000 -0.00003 0.00005 0.00001 2.11374 A11 1.46795 -0.00007 0.00272 0.00061 0.00331 1.47126 A12 2.09916 -0.00012 -0.00011 0.00010 -0.00002 2.09914 A13 1.55704 -0.00003 -0.00671 0.00154 -0.00517 1.55187 A14 1.68632 0.00015 0.00027 0.00098 0.00125 1.68757 A15 2.11358 0.00020 -0.00016 0.00012 -0.00004 2.11355 A16 2.05579 0.00026 -0.00008 0.00021 0.00013 2.05592 A17 2.11220 -0.00046 0.00033 -0.00043 -0.00012 2.11208 A18 1.77744 -0.00083 0.00069 -0.00151 -0.00082 1.77662 A19 1.76753 -0.00048 -0.00007 -0.00026 -0.00032 1.76720 A20 2.12378 -0.00025 0.00029 -0.00027 0.00001 2.12378 A21 2.10433 0.00018 -0.00022 0.00009 -0.00012 2.10421 A22 2.05501 0.00007 -0.00009 0.00019 0.00009 2.05510 A23 2.09602 -0.00005 -0.00009 0.00003 -0.00006 2.09597 A24 2.11524 0.00006 -0.00001 0.00002 0.00001 2.11525 A25 2.07188 -0.00001 0.00011 -0.00006 0.00005 2.07194 A26 2.11445 -0.00026 0.00029 -0.00039 -0.00010 2.11436 A27 2.06926 0.00009 -0.00004 0.00004 0.00001 2.06926 A28 2.09947 0.00018 -0.00027 0.00035 0.00008 2.09955 A29 2.05343 0.00025 -0.00049 0.00058 0.00009 2.05352 A30 2.11437 0.00007 0.00010 -0.00027 -0.00019 2.11419 A31 2.11467 -0.00033 0.00035 -0.00032 0.00004 2.11470 A32 2.11539 -0.00003 0.00023 -0.00028 -0.00005 2.11534 A33 2.09857 -0.00012 -0.00037 0.00025 -0.00011 2.09846 A34 2.06918 0.00015 0.00015 0.00002 0.00017 2.06935 A35 2.11277 -0.00008 0.00007 -0.00011 -0.00004 2.11273 A36 2.10060 0.00004 -0.00027 0.00015 -0.00012 2.10048 A37 2.06981 0.00004 0.00021 -0.00004 0.00017 2.06998 A38 2.11254 -0.00005 -0.00008 -0.00002 -0.00009 2.11245 A39 2.10087 0.00001 0.00011 -0.00001 0.00010 2.10097 A40 2.06976 0.00004 -0.00004 0.00003 -0.00001 2.06975 A41 2.11517 -0.00020 0.00055 -0.00044 0.00011 2.11527 A42 2.09584 0.00009 -0.00020 0.00023 0.00003 2.09586 A43 2.07209 0.00011 -0.00033 0.00022 -0.00011 2.07199 A44 1.77016 -0.00022 0.00095 -0.00030 0.00065 1.77081 A45 1.76957 -0.00112 0.00215 -0.00140 0.00076 1.77033 A46 2.10316 0.00004 -0.00067 0.00021 -0.00046 2.10270 A47 2.12528 -0.00024 0.00126 -0.00082 0.00044 2.12572 A48 2.05430 0.00021 -0.00059 0.00063 0.00004 2.05434 A49 2.09959 0.00020 -0.00097 0.00073 -0.00023 2.09936 A50 2.11304 -0.00016 0.00070 -0.00057 0.00014 2.11318 A51 2.07054 -0.00003 0.00027 -0.00017 0.00010 2.07064 A52 2.06965 0.00012 -0.00016 0.00011 -0.00005 2.06960 A53 2.11457 0.00002 -0.00020 0.00008 -0.00011 2.11446 A54 2.09892 -0.00014 0.00036 -0.00020 0.00016 2.09909 A55 2.11272 0.00019 -0.00048 0.00056 0.00007 2.11279 A56 2.05446 0.00013 -0.00037 0.00035 -0.00002 2.05444 A57 2.11524 -0.00033 0.00092 -0.00095 -0.00003 2.11521 A58 1.76836 0.00043 0.00013 0.00016 0.00030 1.76866 A59 1.76972 -0.00028 -0.00018 0.00010 -0.00008 1.76964 A60 2.12471 -0.00007 0.00018 -0.00022 -0.00003 2.12468 A61 2.10341 0.00001 -0.00007 0.00006 -0.00002 2.10339 A62 2.05464 0.00006 -0.00010 0.00017 0.00006 2.05470 A63 2.09549 0.00000 -0.00001 0.00003 0.00002 2.09551 A64 2.11555 -0.00000 -0.00010 0.00006 -0.00005 2.11551 A65 2.07213 0.00000 0.00011 -0.00008 0.00002 2.07215 A66 2.11462 -0.00013 0.00026 -0.00037 -0.00011 2.11451 A67 2.06878 0.00006 -0.00023 0.00018 -0.00006 2.06873 A68 2.09977 0.00007 -0.00002 0.00019 0.00017 2.09994 A69 2.11424 -0.00003 0.00012 -0.00027 -0.00015 2.11409 A70 2.11550 -0.00024 0.00024 -0.00030 -0.00006 2.11543 A71 2.05288 0.00027 -0.00036 0.00054 0.00019 2.05306 A72 2.11602 -0.00019 0.00020 -0.00032 -0.00012 2.11590 A73 2.09883 0.00013 -0.00030 0.00031 -0.00000 2.09883 A74 2.06830 0.00006 0.00010 0.00002 0.00012 2.06842 A75 2.11256 -0.00001 0.00010 -0.00007 0.00003 2.11259 A76 2.10023 0.00007 0.00006 0.00000 0.00006 2.10029 A77 2.07039 -0.00006 -0.00016 0.00007 -0.00009 2.07030 A78 2.11365 -0.00006 0.00031 -0.00021 0.00010 2.11375 A79 2.09953 0.00012 -0.00040 0.00036 -0.00004 2.09949 A80 2.06999 -0.00006 0.00008 -0.00015 -0.00007 2.06993 A81 2.11626 -0.00014 0.00015 -0.00029 -0.00014 2.11612 A82 2.09509 0.00007 -0.00015 0.00027 0.00011 2.09520 A83 2.07183 0.00007 0.00001 0.00002 0.00003 2.07186 D1 -1.44695 0.00035 -0.00108 0.00148 0.00041 -1.44654 D2 -1.61155 0.00008 -0.00635 -0.00063 -0.00699 -1.61854 D3 1.56724 0.00010 -0.00629 0.00018 -0.00612 1.56112 D4 1.93519 0.00009 0.01071 -0.00012 0.01059 1.94578 D5 -1.23159 0.00009 0.01085 -0.00146 0.00939 -1.22220 D6 -0.01562 -0.00005 0.00044 -0.00131 -0.00087 -0.01649 D7 3.11700 -0.00009 0.00087 -0.00245 -0.00158 3.11542 D8 -3.13298 -0.00004 0.00030 -0.00001 0.00028 -3.13269 D9 -0.00035 -0.00008 0.00073 -0.00116 -0.00042 -0.00078 D10 -3.12827 0.00009 0.00021 0.00185 0.00206 -3.12621 D11 0.02786 0.00006 -0.00160 0.00132 -0.00028 0.02759 D12 -0.01115 0.00009 0.00037 0.00053 0.00090 -0.01025 D13 -3.13820 0.00005 -0.00143 -0.00001 -0.00144 -3.13964 D14 -3.13564 0.00001 0.00215 -0.00157 0.00058 -3.13506 D15 0.00694 0.00007 -0.00215 0.00207 -0.00008 0.00686 D16 -1.63698 -0.00007 -0.00408 0.00056 -0.00352 -1.64050 D17 -0.00287 -0.00003 0.00257 -0.00269 -0.00012 -0.00299 D18 3.13971 0.00003 -0.00172 0.00094 -0.00078 3.13894 D19 1.49579 -0.00011 -0.00366 -0.00056 -0.00421 1.49158 D20 -3.08326 0.00004 0.00108 -0.00043 0.00064 -3.08262 D21 -0.00205 -0.00004 0.00236 -0.00223 0.00012 -0.00193 D22 0.05934 0.00009 -0.00329 0.00326 -0.00003 0.05931 D23 3.14055 0.00001 -0.00200 0.00146 -0.00055 3.14000 D24 -1.56318 0.00005 0.00438 0.00088 0.00527 -1.55791 D25 1.51804 -0.00003 0.00566 -0.00093 0.00475 1.52279 D26 -1.51919 0.00010 -0.00623 0.00017 -0.00605 -1.52524 D27 1.68474 0.00016 -0.00753 0.00201 -0.00552 1.67922 D28 -0.00944 0.00004 -0.00125 0.00160 0.00036 -0.00908 D29 3.13819 0.00000 -0.00001 0.00038 0.00038 3.13857 D30 3.07183 -0.00002 0.00002 -0.00018 -0.00016 3.07167 D31 -0.06373 -0.00006 0.00126 -0.00140 -0.00014 -0.06387 D32 1.47093 0.00034 -0.00486 0.00095 -0.00389 1.46704 D33 1.16887 0.00007 -0.00196 0.00136 -0.00060 1.16827 D34 -1.98599 0.00001 -0.00360 0.00151 -0.00210 -1.98808 D35 -0.00888 -0.00010 -0.00004 -0.00095 -0.00100 -0.00988 D36 -3.14140 -0.00013 -0.00275 0.00039 -0.00235 3.13944 D37 -3.13757 -0.00005 0.00156 -0.00110 0.00046 -3.13711 D38 0.01311 -0.00008 -0.00115 0.00025 -0.00090 0.01221 D39 -3.13420 0.00019 0.00270 0.00003 0.00273 -3.13146 D40 0.01229 0.00020 -0.00073 0.00181 0.00109 0.01338 D41 -0.00536 0.00014 0.00112 0.00017 0.00130 -0.00407 D42 3.14112 0.00014 -0.00230 0.00195 -0.00035 3.14077 D43 -0.01324 -0.00002 0.00046 -0.00030 0.00016 -0.01308 D44 3.13310 0.00001 0.00242 -0.00126 0.00116 3.13426 D45 3.13731 -0.00004 -0.00220 0.00102 -0.00118 3.13613 D46 0.00047 -0.00001 -0.00025 0.00007 -0.00018 0.00029 D47 0.00508 0.00006 0.00027 -0.00006 0.00021 0.00529 D48 -3.09638 0.00008 0.00163 0.00022 0.00185 -3.09453 D49 -3.14134 0.00003 -0.00172 0.00091 -0.00081 3.14103 D50 0.04039 0.00005 -0.00036 0.00119 0.00083 0.04122 D51 0.00266 -0.00001 -0.00029 0.00048 0.00019 0.00285 D52 3.13399 -0.00005 0.00195 -0.00093 0.00103 3.13501 D53 3.10410 -0.00002 -0.00165 0.00020 -0.00145 3.10265 D54 -0.04775 -0.00006 0.00060 -0.00121 -0.00062 -0.04837 D55 -1.61878 -0.00037 0.00100 -0.00268 -0.00167 -1.62046 D56 1.56436 -0.00036 0.00242 -0.00241 0.00002 1.56438 D57 -0.00243 -0.00010 -0.00042 -0.00055 -0.00097 -0.00340 D58 3.13435 -0.00010 0.00295 -0.00230 0.00065 3.13500 D59 -3.13393 -0.00005 -0.00263 0.00084 -0.00179 -3.13572 D60 0.00285 -0.00005 0.00074 -0.00091 -0.00017 0.00268 D61 0.01634 -0.00007 -0.00010 -0.00079 -0.00089 0.01545 D62 -3.13960 -0.00004 0.00168 -0.00026 0.00142 -3.13818 D63 -3.13119 -0.00003 -0.00132 0.00041 -0.00091 -3.13209 D64 -0.00395 0.00000 0.00046 0.00094 0.00140 -0.00254 D65 -1.45803 0.00034 -0.00093 0.00122 0.00027 -1.45776 D66 2.01487 -0.00017 0.00043 0.00010 0.00052 2.01539 D67 -1.15983 0.00008 0.00031 0.00101 0.00132 -1.15852 D68 -0.02867 0.00007 -0.00056 0.00030 -0.00026 -0.02893 D69 3.10938 0.00022 0.00119 -0.00009 0.00110 3.11048 D70 -3.13847 -0.00017 -0.00048 -0.00055 -0.00103 -3.13950 D71 -0.00042 -0.00002 0.00127 -0.00095 0.00033 -0.00010 D72 -3.11940 -0.00028 -0.00043 -0.00052 -0.00095 -3.12034 D73 0.02603 -0.00015 -0.00133 0.00074 -0.00059 0.02544 D74 -0.01002 -0.00003 -0.00055 0.00036 -0.00018 -0.01020 D75 3.13541 0.00010 -0.00146 0.00163 0.00017 3.13558 D76 3.14084 -0.00004 -0.00155 0.00076 -0.00079 3.14006 D77 0.00898 0.00004 -0.00182 0.00098 -0.00085 0.00814 D78 -0.00423 0.00010 0.00018 0.00037 0.00055 -0.00369 D79 -3.13610 0.00019 -0.00010 0.00059 0.00049 -3.13561 D80 -3.10683 0.00002 -0.00033 0.00084 0.00052 -3.10631 D81 -0.00695 -0.00001 0.00155 -0.00038 0.00117 -0.00578 D82 0.04466 0.00010 -0.00060 0.00106 0.00046 0.04511 D83 -3.13865 0.00008 0.00127 -0.00016 0.00111 -3.13754 D84 -1.56490 0.00022 -0.00054 0.00039 -0.00016 -1.56506 D85 1.61986 0.00023 -0.00245 0.00162 -0.00083 1.61902 D86 -0.00348 -0.00005 -0.00082 -0.00020 -0.00102 -0.00451 D87 -3.14003 -0.00006 0.00019 -0.00097 -0.00078 -3.14081 D88 3.09634 -0.00006 0.00102 -0.00139 -0.00037 3.09597 D89 -0.04021 -0.00007 0.00203 -0.00215 -0.00013 -0.04033 D90 1.46451 0.00007 -0.00006 -0.00072 -0.00080 1.46370 D91 1.15836 -0.00010 0.00422 -0.00155 0.00267 1.16103 D92 -2.01510 -0.00004 0.00427 -0.00122 0.00304 -2.01206 D93 -0.02728 0.00007 -0.00074 0.00109 0.00035 -0.02694 D94 3.12000 0.00011 0.00010 0.00046 0.00056 3.12056 D95 -3.13785 0.00001 -0.00079 0.00077 -0.00002 -3.13787 D96 0.00942 0.00005 0.00005 0.00015 0.00020 0.00962 D97 -3.10826 -0.00011 0.00003 -0.00060 -0.00058 -3.10883 D98 0.03232 -0.00007 -0.00005 -0.00021 -0.00026 0.03206 D99 0.00271 -0.00006 0.00007 -0.00029 -0.00022 0.00249 D100 -3.13990 -0.00002 0.00000 0.00010 0.00010 -3.13979 D101 -0.01468 -0.00000 0.00026 -0.00012 0.00014 -0.01454 D102 3.13216 -0.00002 -0.00011 0.00046 0.00035 3.13251 D103 3.13252 0.00004 0.00110 -0.00074 0.00036 3.13288 D104 -0.00383 0.00002 0.00073 -0.00016 0.00057 -0.00326 D105 -3.09838 -0.00001 -0.00064 0.00103 0.00039 -3.09799 D106 0.00730 -0.00004 -0.00068 0.00022 -0.00046 0.00685 D107 0.03787 0.00001 -0.00026 0.00044 0.00018 0.03805 D108 -3.13963 -0.00002 -0.00030 -0.00036 -0.00067 -3.14030 D109 3.11050 0.00000 0.00076 -0.00118 -0.00041 3.11008 D110 -0.04011 0.00001 0.00050 -0.00109 -0.00059 -0.04069 D111 0.00484 0.00003 0.00081 -0.00037 0.00044 0.00527 D112 3.13742 0.00004 0.00055 -0.00028 0.00026 3.13768 D113 -0.00993 0.00002 -0.00052 0.00042 -0.00010 -0.01003 D114 3.13267 -0.00002 -0.00045 0.00003 -0.00042 3.13225 D115 3.14052 0.00001 -0.00026 0.00033 0.00007 3.14059 D116 -0.00007 -0.00003 -0.00019 -0.00006 -0.00025 -0.00032 D117 0.01217 0.00007 0.00035 0.00021 0.00055 0.01272 D118 -3.13321 -0.00006 0.00124 -0.00104 0.00020 -3.13301 D119 -3.13439 0.00008 -0.00064 0.00096 0.00031 -3.13408 D120 0.00341 -0.00005 0.00025 -0.00029 -0.00004 0.00338 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.049948 0.001800 NO RMS Displacement 0.008111 0.001200 NO Predicted change in Energy=-1.140470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.493350 -2.289523 -0.604929 2 16 0 4.245113 -1.432621 1.320904 3 6 0 3.716756 0.212028 0.903736 4 6 0 2.415974 0.631727 1.177043 5 9 0 1.540554 -0.207406 1.741669 6 6 0 2.003306 1.921319 0.883889 7 9 0 0.746202 2.273154 1.174103 8 6 0 2.873177 2.840540 0.297993 9 16 0 2.372329 4.518009 0.003761 10 16 0 1.466929 4.371027 -1.911700 11 6 0 -0.175712 3.844298 -1.479612 12 6 0 -1.052728 4.676437 -0.781502 13 9 0 -0.662292 5.901559 -0.409208 14 6 0 -2.329683 4.257121 -0.452690 15 6 0 -2.791866 2.991494 -0.821386 16 6 0 -1.918278 2.163070 -1.527064 17 6 0 -0.635158 2.579657 -1.848321 18 9 0 0.161533 1.740196 -2.519667 19 9 0 -2.305341 0.936433 -1.899607 20 9 0 -3.123691 5.094925 0.224904 21 6 0 4.174648 2.418806 0.018739 22 6 0 4.589123 1.134943 0.323783 23 9 0 5.850522 0.780420 0.038979 24 9 0 5.052234 3.258415 -0.547028 25 16 0 -4.454060 2.480169 -0.461447 26 16 0 -4.200196 1.505259 1.406170 27 6 0 -3.682540 -0.114851 0.890353 28 6 0 -2.407501 -0.584612 1.207150 29 9 0 -1.548555 0.193560 1.874895 30 6 0 -2.003520 -1.860621 0.842686 31 9 0 -0.768863 -2.259311 1.170541 32 6 0 -2.854590 -2.713821 0.138858 33 16 0 -2.354226 -4.366280 -0.280315 34 16 0 -1.436908 -4.057891 -2.169974 35 6 0 0.201074 -3.561892 -1.688451 36 6 0 1.076575 -4.441595 -1.048971 37 9 0 0.680711 -5.686133 -0.754834 38 6 0 2.357815 -4.051539 -0.701037 39 6 0 2.826916 -2.768496 -0.992824 40 6 0 1.954868 -1.892227 -1.639788 41 6 0 0.665816 -2.278159 -1.975947 42 9 0 -0.129781 -1.392348 -2.585667 43 9 0 2.348644 -0.647947 -1.940614 44 9 0 3.148646 -4.935128 -0.080203 45 6 0 -4.129813 -2.241296 -0.179850 46 6 0 -4.536285 -0.973180 0.194409 47 9 0 -5.773161 -0.572780 -0.127678 48 9 0 -4.988385 -3.016674 -0.852963 49 17 0 2.881616 2.582168 4.191199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122437 0.000000 3 C 3.022735 1.777093 0.000000 4 C 4.003076 2.761880 1.393872 0.000000 5 F 4.308217 2.998805 2.369370 1.337650 0.000000 6 C 5.113521 4.057782 2.420327 1.385381 2.341238 7 F 6.166368 5.098695 3.625677 2.341459 2.665765 8 C 5.455069 4.603093 2.826239 2.420871 3.626301 9 S 7.156236 6.375906 4.599882 4.059763 5.103109 10 S 7.431675 7.200720 5.503242 4.942002 5.857865 11 C 7.758155 7.431855 5.833099 4.908693 5.453305 12 C 8.905883 8.355107 6.746773 5.676924 6.078110 13 F 9.680535 8.992558 7.298674 6.305794 6.840925 14 C 9.457034 8.873936 7.400141 6.190377 6.302852 15 C 9.000576 8.583780 7.284480 6.056717 5.964233 16 C 7.860336 7.682923 6.439640 5.333193 5.316699 17 C 7.180288 7.068197 5.667332 4.717697 5.038797 18 F 6.218480 6.441458 5.166681 4.469549 4.884039 19 F 7.635782 7.674148 6.682002 5.643530 5.418318 20 F 10.641335 9.905016 8.431798 7.177367 7.222913 21 C 4.760136 4.066213 2.421312 2.761928 4.099259 22 C 3.549457 2.775784 1.396116 2.388274 3.620231 23 F 3.417761 3.019640 2.371461 3.621245 4.738225 24 F 5.576318 5.113359 3.628869 4.101436 5.438929 25 S 10.140350 9.703727 8.588972 7.300600 6.929083 26 S 9.696527 8.942128 8.037601 6.677519 6.000166 27 C 8.591289 8.047955 7.406526 6.150728 5.292828 28 C 7.335673 6.707408 6.183302 4.974566 4.001891 29 F 6.987120 6.043009 5.354157 4.049257 3.117871 30 C 6.669997 6.281503 6.084502 5.084832 4.012698 31 F 5.553746 5.083894 5.128303 4.301318 3.141642 32 C 7.397666 7.310573 7.233825 6.328457 5.307392 33 S 7.162931 7.397400 7.695434 7.061075 6.045988 34 S 6.383138 7.166843 7.364792 6.931071 6.244395 35 C 4.606145 5.472135 5.772515 5.541054 4.981216 36 C 4.062380 4.970901 5.695597 5.699800 5.092279 37 F 5.108389 5.925032 6.837889 6.830713 6.081801 38 C 2.770278 3.809050 4.753947 5.046142 4.627319 39 C 1.776761 3.024762 3.643114 4.054469 3.961233 40 C 2.769957 3.771227 3.741878 3.810184 3.800596 41 C 4.065690 4.939183 4.878714 4.633772 4.344405 42 F 5.108971 5.865375 5.435605 4.973504 4.787478 43 F 3.013069 3.853545 3.271332 3.370739 3.795562 44 F 3.013766 3.928472 5.271062 5.753899 5.315687 45 C 8.633768 8.546672 8.292262 7.276177 6.323133 46 C 9.160022 8.865270 8.367828 7.202444 6.317309 47 F 10.419991 10.158913 9.578010 8.379443 7.557670 48 F 9.512810 9.617297 9.449339 8.500370 7.566449 49 Cl 7.023810 5.120180 4.137926 3.620245 3.947197 6 7 8 9 10 6 C 0.000000 7 F 1.337281 0.000000 8 C 1.394603 2.369286 0.000000 9 S 2.766514 3.008880 1.775196 0.000000 10 S 3.755541 3.800355 3.033590 2.123757 0.000000 11 C 3.745945 3.218792 3.669215 3.024367 1.778318 12 C 4.438867 3.582779 4.466380 3.517492 2.778362 13 F 4.961836 4.201910 4.729641 3.360607 3.022183 14 C 5.100706 4.005452 5.444261 4.731313 4.068900 15 C 5.200664 4.125035 5.776548 5.447938 4.607520 16 C 4.609768 3.795771 5.171832 5.128204 4.059883 17 C 3.854851 3.337237 4.121061 4.028945 2.762570 18 F 3.874161 3.777541 4.062385 4.355634 2.999159 19 F 5.223245 4.532817 5.939033 6.191210 5.101628 20 F 6.065652 4.882565 6.407029 5.530639 5.114968 21 C 2.389708 3.620817 1.396305 2.766809 3.856100 22 C 2.760173 4.097146 2.419545 4.057305 5.021725 23 F 4.100804 5.437907 3.629843 5.105745 5.992786 24 F 3.623716 4.740774 2.374231 3.011949 3.994327 25 S 6.619654 5.455329 7.375298 7.139244 6.382530 26 S 6.239336 5.011025 7.283106 7.364882 7.164998 27 C 6.039443 5.039528 7.215446 7.675342 7.381845 28 C 5.083248 4.256027 6.359544 7.094481 7.021168 29 F 4.072218 3.175175 5.389326 6.129872 6.393957 30 C 5.509938 4.975832 6.795570 7.780666 7.646182 31 F 5.024417 4.778983 6.327265 7.560458 7.645938 32 C 6.755645 6.237576 7.980198 8.924029 8.548414 33 S 7.738046 7.470614 8.921796 10.067354 9.674874 34 S 7.544012 7.485383 8.500356 9.632314 8.918836 35 C 6.319065 6.522204 7.216456 8.535967 8.036383 36 C 6.714272 7.080894 7.620471 9.113820 8.863350 37 F 7.893541 8.189953 8.866763 10.371188 10.153962 38 C 6.189725 6.790816 6.983151 8.598493 8.555641 39 C 5.118081 5.868831 5.755835 7.368377 7.325755 40 C 4.573230 5.170035 5.195899 6.630735 6.288114 41 C 5.253871 5.535678 6.020326 7.281437 6.697581 42 F 5.250550 5.323450 5.937221 6.920838 6.018323 43 F 3.833823 4.560933 4.178042 5.519805 5.095916 44 F 7.017987 7.700932 7.789732 9.485331 9.632604 45 C 7.488261 6.781517 8.665752 9.380819 8.834345 46 C 7.184689 6.277193 8.333985 8.827142 8.308720 47 F 8.229048 7.231602 9.305434 9.606373 8.946668 48 F 8.734081 8.060817 9.870958 10.568138 9.867631 49 Cl 3.485175 3.709225 3.901779 4.641281 6.515116 11 12 13 14 15 11 C 0.000000 12 C 1.396055 0.000000 13 F 2.369566 1.338643 0.000000 14 C 2.421689 1.383675 2.342277 0.000000 15 C 2.829275 2.421823 3.629526 1.396911 0.000000 16 C 2.421842 2.760807 4.099196 2.389264 1.395502 17 C 1.395118 2.389342 3.620333 2.762804 2.423963 18 F 2.371222 3.621762 4.738107 4.100422 3.629390 19 F 3.628690 4.099613 5.438141 3.622310 2.371191 20 F 3.627674 2.340272 2.666692 1.338469 2.372605 21 C 4.816920 5.750021 5.975675 6.775541 7.040320 22 C 5.770311 6.752356 7.129885 7.630254 7.696570 23 F 6.928850 7.969127 8.297208 8.901962 8.962139 24 F 5.342696 6.271868 6.297699 7.449766 7.853435 25 S 4.604538 4.061415 5.107460 2.769587 1.775922 26 S 5.476797 4.974820 5.927884 3.811420 3.025605 27 C 5.795639 5.715545 6.856234 4.769499 3.656874 28 C 5.640463 5.785222 6.908603 5.118936 4.129314 29 F 5.144444 5.234355 6.211589 4.747667 4.079729 30 C 6.424956 6.802582 7.976062 6.261880 5.189764 31 F 6.680508 7.210801 8.313048 6.894557 5.969193 32 C 7.266688 7.662224 8.906813 7.015660 5.785899 33 S 8.578918 9.149635 10.407102 8.625158 7.390611 34 S 8.031925 8.852341 10.143519 8.537303 7.304002 35 C 7.418709 8.382401 9.588471 8.310764 7.256471 36 C 8.391049 9.367175 10.507796 9.360865 8.382568 37 F 9.596243 10.506587 11.670377 10.393366 9.346894 38 C 8.328816 9.371010 10.405304 9.542962 8.725710 39 C 7.278859 8.397817 9.364029 8.731641 8.048453 40 C 6.121500 7.275276 8.313059 7.588219 6.859447 41 C 6.199920 7.262679 8.433643 7.348688 6.407638 42 F 5.352376 6.398202 7.630309 6.426947 5.423786 43 F 5.173506 6.423545 7.369325 6.939765 6.397112 44 F 9.491471 10.513113 11.491965 10.707393 9.933296 45 C 7.372839 7.595095 8.853383 6.748654 5.439095 46 C 6.710070 6.708632 7.914178 5.713482 4.448986 47 F 7.257392 7.089729 8.253321 5.940633 4.698233 48 F 8.404014 8.641670 9.922040 7.754806 6.397169 49 Cl 6.564932 6.677782 6.688900 7.178357 7.581686 16 17 18 19 20 16 C 0.000000 17 C 1.386776 0.000000 18 F 2.343010 1.337952 0.000000 19 F 1.339120 2.343571 2.667578 0.000000 20 F 3.621904 4.100931 5.438711 4.740918 0.000000 21 C 6.291157 5.161978 4.796781 6.918651 7.776237 22 C 6.843168 5.839379 5.296705 7.246826 8.670567 23 F 8.044779 6.990222 6.311294 8.384542 9.959218 24 F 7.123784 5.873714 5.487737 7.832942 8.415130 25 S 2.768805 4.064152 5.107595 3.011382 3.012957 26 S 3.774086 4.945254 5.872995 3.852558 3.929370 27 C 3.761043 4.903799 5.463179 3.284167 5.281752 28 C 3.907048 4.742331 5.088598 3.460630 5.808174 29 F 3.948289 4.515539 4.962727 3.920644 5.406191 30 C 4.670446 5.369358 5.381334 3.928712 7.072204 31 F 5.306193 5.705000 5.520809 4.690347 7.779732 32 C 5.237942 6.074181 6.000251 4.216796 7.813856 33 S 6.661594 7.325291 6.973721 5.544661 9.505879 34 S 6.272592 6.693528 6.024543 5.076470 9.610137 35 C 6.106791 6.200280 5.366994 5.153798 9.468658 36 C 7.267690 7.270968 6.419874 6.409689 10.498105 37 F 8.304280 8.441002 7.650787 7.354277 11.474518 38 C 7.588719 7.365250 6.455638 6.932637 10.703368 39 C 6.864592 6.428108 5.455623 6.394436 9.936095 40 C 5.608869 5.171989 4.145448 5.120372 8.836806 41 C 5.157863 5.030627 4.086210 4.378036 8.577091 42 F 4.118295 4.071352 3.146752 3.259901 7.677729 43 F 5.126350 4.396478 3.289678 4.916453 8.222925 44 F 8.840336 8.597407 7.709330 8.217751 11.833734 45 C 5.109237 6.183688 6.304179 4.047743 7.415946 46 C 4.433226 5.658108 6.066144 3.606749 6.230430 47 F 4.929835 6.268775 6.803827 4.176510 6.266330 48 F 6.058854 7.159626 7.206065 4.890935 8.392671 49 Cl 7.477510 6.988814 7.289958 8.167673 7.622936 21 22 23 24 25 21 C 0.000000 22 C 1.383165 0.000000 23 F 2.343772 1.340868 0.000000 24 F 1.339849 2.341350 2.668544 0.000000 25 S 8.642277 9.176349 10.455811 9.538482 0.000000 26 S 8.538005 8.863454 10.169146 9.617484 2.122002 27 C 8.301477 8.384712 9.612784 9.473187 3.026010 28 C 7.331952 7.258784 8.451206 8.572844 4.045431 29 F 6.414989 6.400253 7.646001 7.670037 4.373676 30 C 7.560564 7.259862 8.325083 8.827203 5.152512 31 F 6.902878 6.398904 7.371340 8.202471 6.221474 32 C 8.704508 8.381887 9.380760 9.932568 5.467743 33 S 9.420882 8.879104 9.690633 10.633098 7.163517 34 S 8.844638 8.336510 9.021938 9.913186 7.400575 35 C 7.380551 6.735304 7.331845 8.447082 7.725433 36 C 7.602838 6.732029 7.158466 8.680320 8.879410 37 F 8.859799 7.935122 8.317054 9.957828 9.650929 38 C 6.759017 5.738343 6.007866 7.792242 9.440459 39 C 5.454149 4.480587 4.775104 6.440065 8.991299 40 C 5.124757 4.467512 5.013723 6.108757 7.847337 41 C 6.192912 5.685979 6.347914 7.206673 7.151820 42 F 6.311571 6.092631 6.882856 7.255269 6.181269 43 F 4.071649 3.650470 4.268743 4.950873 7.632157 44 F 7.425820 6.251714 6.323118 8.424709 10.627000 45 C 9.524707 9.363358 10.430040 10.709418 4.740956 46 C 9.349694 9.366642 10.534943 10.506942 3.516039 47 F 10.388932 10.511758 11.703372 11.491001 3.342443 48 F 10.689503 10.504728 11.519348 11.844171 5.536612 49 Cl 4.371274 4.468439 5.413097 5.255444 8.687328 26 27 28 29 30 26 S 0.000000 27 C 1.777299 0.000000 28 C 2.760603 1.395264 0.000000 29 F 2.995239 2.370302 1.337619 0.000000 30 C 4.058578 2.422622 1.387167 2.343524 0.000000 31 F 5.099172 3.628599 2.343307 2.668447 1.338215 32 C 4.606232 2.829292 2.423771 3.629382 1.395580 33 S 6.381756 4.605381 4.064037 5.107463 2.768114 34 S 7.167511 5.473211 4.940717 5.869265 3.771627 35 C 7.390797 5.797826 4.904423 5.464619 3.763139 36 C 8.320884 6.717951 5.666144 6.076591 4.441484 37 F 8.955965 7.265245 6.277893 6.815855 4.938796 38 C 8.850188 7.383490 6.194271 6.317912 5.119028 39 C 8.567407 7.277445 6.083450 6.011850 5.246565 40 C 7.661958 6.429701 5.370771 5.383074 4.672528 41 C 7.030722 5.639484 4.737667 5.083485 3.904406 42 F 6.395246 5.131940 4.497322 4.942129 3.934944 43 F 7.663195 6.683842 5.703801 5.518550 5.306474 44 F 9.883996 8.416779 7.173217 7.224233 6.070349 45 C 4.069041 2.422221 2.763101 4.100414 2.389899 46 C 2.779205 1.396405 2.389215 3.621028 2.760926 47 F 3.024096 2.369974 3.620714 4.737601 4.100041 48 F 5.115937 3.628355 4.101214 5.438680 3.622307 49 Cl 7.685583 7.826727 6.848927 5.540499 7.403746 31 32 33 34 35 31 F 0.000000 32 C 2.370908 0.000000 33 S 3.009597 1.776708 0.000000 34 S 3.852300 3.024410 2.123061 0.000000 35 C 3.288059 3.659967 3.026457 1.777882 0.000000 36 C 3.618596 4.455356 3.516661 2.778754 1.396178 37 F 4.189444 4.704431 3.343355 3.022929 2.369407 38 C 4.060911 5.446474 4.741245 4.069120 2.422039 39 C 4.227180 5.793376 5.468530 4.607431 2.829915 40 C 3.930829 5.193215 5.151446 4.058983 2.421971 41 C 3.458186 4.129825 4.044264 2.761619 1.395210 42 F 3.907576 4.073562 4.371164 2.997750 2.370946 43 F 4.689843 5.972075 6.220899 5.100072 3.628598 44 F 4.906245 6.404766 5.535814 5.115075 3.627729 45 C 3.622135 1.396800 2.770985 3.809508 4.772466 46 C 4.098833 2.420953 4.062003 4.971106 5.717443 47 F 5.438083 3.629484 5.109115 5.926218 6.860196 48 F 4.740520 2.372449 3.014657 3.928313 5.284486 49 Cl 6.774237 8.796193 9.782096 10.158965 8.916561 36 37 38 39 40 36 C 0.000000 37 F 1.338693 0.000000 38 C 1.383755 2.342535 0.000000 39 C 2.422004 3.629798 1.396923 0.000000 40 C 2.760387 4.098822 2.388775 1.395305 0.000000 41 C 2.389238 3.620169 2.762812 2.424317 1.386940 42 F 3.621414 4.737662 4.100154 3.629462 2.343146 43 F 4.099384 5.437958 3.622302 2.371451 1.339324 44 F 2.339992 2.666428 1.338498 2.372905 3.621692 45 C 5.718668 5.944632 6.755585 7.023884 6.267106 46 C 6.714171 7.094366 7.603074 7.671337 6.807643 47 F 7.920568 8.257855 8.862464 8.918014 7.984351 48 F 6.233183 6.266921 7.420289 7.820491 7.077588 49 Cl 8.947111 9.882915 8.259201 7.450281 7.408069 41 42 43 44 45 41 C 0.000000 42 F 1.337683 0.000000 43 F 2.343235 2.666987 0.000000 44 F 4.100948 5.438449 4.741419 0.000000 45 C 5.121072 4.744357 6.899960 7.761612 0.000000 46 C 5.785782 5.227026 7.215701 8.650469 1.383260 47 F 6.912658 6.209761 8.322025 9.931313 2.342490 48 F 5.811754 5.408025 7.786260 8.395767 1.338446 49 Cl 8.158814 8.413751 6.951030 8.650197 9.567236 46 47 48 49 46 C 0.000000 47 F 1.339374 0.000000 48 F 2.340353 2.667307 0.000000 49 Cl 9.145495 10.174063 10.896216 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.666615 4.728127 -0.515513 2 16 0 -2.237641 3.871072 1.340321 3 6 0 -2.850329 2.287012 0.817417 4 6 0 -2.163999 1.117460 1.139876 5 9 0 -1.021571 1.174605 1.833346 6 6 0 -2.649310 -0.124351 0.763497 7 9 0 -1.954246 -1.214335 1.105755 8 6 0 -3.836764 -0.245516 0.042255 9 16 0 -4.504683 -1.839513 -0.363184 10 16 0 -3.517195 -2.271203 -2.193172 11 6 0 -1.979987 -2.946452 -1.607128 12 6 0 -1.926033 -4.164460 -0.927044 13 9 0 -3.050351 -4.851406 -0.690440 14 6 0 -0.723940 -4.681731 -0.477646 15 6 0 0.480427 -4.010620 -0.702304 16 6 0 0.427498 -2.797486 -1.390003 17 6 0 -0.778328 -2.274313 -1.832070 18 9 0 -0.769582 -1.103473 -2.479506 19 9 0 1.550260 -2.107193 -1.626950 20 9 0 -0.734328 -5.849714 0.175966 21 6 0 -4.521664 0.926167 -0.285982 22 6 0 -4.042692 2.164519 0.101592 23 9 0 -4.739866 3.259210 -0.235343 24 9 0 -5.665917 0.870092 -0.980774 25 16 0 2.030329 -4.708612 -0.188001 26 16 0 2.263611 -3.845372 1.736392 27 6 0 2.969312 -2.265468 1.330581 28 6 0 2.271016 -1.088114 1.600734 29 9 0 1.047293 -1.137920 2.138549 30 6 0 2.825144 0.152848 1.322908 31 9 0 2.110534 1.249692 1.600552 32 6 0 4.095064 0.265655 0.755262 33 16 0 4.824252 1.856718 0.449499 34 16 0 4.134548 2.260871 -1.517316 35 6 0 2.522043 2.935462 -1.192326 36 6 0 2.355480 4.157909 -0.538726 37 9 0 3.424480 4.840777 -0.110906 38 6 0 1.095927 4.684655 -0.313240 39 6 0 -0.053605 4.019972 -0.747021 40 6 0 0.113357 2.802549 -1.407991 41 6 0 1.374907 2.267327 -1.621608 42 9 0 1.473768 1.091399 -2.251541 43 9 0 -0.953172 2.118675 -1.842296 44 9 0 0.998049 5.855544 0.327864 45 6 0 4.791928 -0.913876 0.482981 46 6 0 4.243708 -2.150677 0.771401 47 9 0 4.958278 -3.250393 0.499489 48 9 0 6.014149 -0.865829 -0.060439 49 17 0 -4.097097 -0.133048 3.933715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512779 0.0488288 0.0306107 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9777.3509350808 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9777.1756829202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.91D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999958 -0.000315 0.000429 0.009192 Ang= -1.06 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 80714907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 5166. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 5179 4842. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 5166. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3176 836. Error on total polarization charges = 0.03224 SCF Done: E(RB3LYP) = -6158.91719694 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000365500 0.000122646 -0.000161835 2 16 -0.000082181 -0.000041699 0.000366787 3 6 0.000145719 0.000571686 -0.000369181 4 6 -0.000221309 -0.000403818 0.000092493 5 9 -0.000043990 -0.000017204 0.000001972 6 6 0.000857484 0.000566046 0.000034266 7 9 -0.000216649 0.000118274 -0.000055513 8 6 -0.000709226 -0.001091362 -0.000132935 9 16 -0.000168495 0.000487023 -0.000182656 10 16 0.000216088 -0.000050669 0.000193192 11 6 -0.000196910 -0.000013754 0.000220527 12 6 0.000400819 -0.000119873 -0.000224146 13 9 0.000010306 -0.000024572 0.000050898 14 6 -0.000751766 0.000029630 0.000104727 15 6 0.001059459 0.000278283 -0.000086779 16 6 -0.000227421 -0.000071810 -0.000055022 17 6 -0.000001180 0.000081018 0.000032036 18 9 0.000050830 -0.000107307 0.000187391 19 9 -0.000014954 0.000093540 0.000103761 20 9 0.000198022 -0.000170597 -0.000077319 21 6 0.000293194 0.000333509 0.000061027 22 6 0.000689835 -0.000373430 -0.000141294 23 9 -0.000640550 0.000117582 0.000068250 24 9 -0.000246179 -0.000192504 0.000132622 25 16 -0.000438099 -0.000203657 0.000024104 26 16 -0.000179806 0.000307324 0.000067852 27 6 -0.000155973 -0.000789924 -0.000241531 28 6 0.000273467 0.000366015 0.000295817 29 9 -0.000038533 -0.000198191 -0.000236728 30 6 -0.000311511 0.000029142 -0.000097739 31 9 0.000085782 -0.000095746 -0.000066500 32 6 0.000281879 0.000566235 0.000174622 33 16 -0.000064259 -0.000046287 -0.000269772 34 16 -0.000126055 -0.000051121 0.000180608 35 6 0.000263340 -0.000125001 0.000112294 36 6 -0.000245641 0.000121076 -0.000157583 37 9 0.000008332 -0.000002120 -0.000009237 38 6 0.000499188 -0.000033722 0.000225441 39 6 -0.000769806 -0.000366923 0.000059553 40 6 0.000343028 0.000481608 -0.000012403 41 6 0.000006945 -0.000190688 -0.000045284 42 9 -0.000024258 0.000089279 -0.000088545 43 9 -0.000073481 -0.000216791 0.000022342 44 9 -0.000174627 0.000206638 -0.000124845 45 6 0.000145673 -0.000742261 -0.000266395 46 6 -0.000540462 0.000746589 0.000250024 47 9 0.000389156 -0.000110870 0.000065069 48 9 0.000120790 0.000201063 0.000057247 49 17 -0.000041513 -0.000062305 -0.000081680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091362 RMS 0.000304819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164415 RMS 0.000185723 Search for a local minimum. Step number 19 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= 5.38D-06 DEPred=-1.14D-06 R=-4.72D+00 Trust test=-4.72D+00 RLast= 2.43D-02 DXMaxT set to 5.34D-01 ITU= -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00445 0.00647 0.00984 0.01051 Eigenvalues --- 0.01320 0.01604 0.01635 0.01733 0.01914 Eigenvalues --- 0.01970 0.02033 0.02077 0.02092 0.02119 Eigenvalues --- 0.02169 0.02187 0.02203 0.02262 0.02322 Eigenvalues --- 0.02328 0.02333 0.02348 0.02360 0.02374 Eigenvalues --- 0.02385 0.02402 0.02413 0.02415 0.02432 Eigenvalues --- 0.02438 0.02445 0.02460 0.02475 0.02496 Eigenvalues --- 0.02532 0.02624 0.02662 0.02740 0.02929 Eigenvalues --- 0.03094 0.03469 0.04181 0.05543 0.09301 Eigenvalues --- 0.10302 0.11949 0.12617 0.14496 0.16961 Eigenvalues --- 0.17618 0.20538 0.23870 0.24542 0.24729 Eigenvalues --- 0.24942 0.24963 0.24980 0.24991 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25032 0.25055 0.25073 Eigenvalues --- 0.25123 0.25223 0.25379 0.25583 0.26095 Eigenvalues --- 0.26621 0.27035 0.27648 0.27964 0.28246 Eigenvalues --- 0.28921 0.29265 0.29393 0.29591 0.29755 Eigenvalues --- 0.30060 0.30177 0.30515 0.31831 0.33195 Eigenvalues --- 0.41188 0.43348 0.43564 0.44047 0.44405 Eigenvalues --- 0.44673 0.45182 0.45286 0.46239 0.46985 Eigenvalues --- 0.48029 0.48104 0.48492 0.48554 0.49164 Eigenvalues --- 0.49294 0.49869 0.50135 0.50205 0.50337 Eigenvalues --- 0.50802 0.51063 0.51629 0.52685 0.53120 Eigenvalues --- 0.54024 0.54381 0.54800 0.55076 0.55708 Eigenvalues --- 0.56474 0.56517 0.56703 0.56837 0.57030 Eigenvalues --- 0.57148 0.57824 0.58168 0.59690 0.60288 Eigenvalues --- 0.70925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.13454754D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02482470 RMS(Int)= 0.00010814 Iteration 2 RMS(Cart)= 0.00019017 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01082 0.00011 0.00000 -0.00000 -0.00000 4.01082 R2 3.35759 0.00024 0.00000 -0.00173 -0.00173 3.35586 R3 3.35822 -0.00001 0.00000 -0.00054 -0.00053 3.35769 R4 2.63404 0.00009 0.00000 0.00079 0.00079 2.63483 R5 2.63828 -0.00025 0.00000 -0.00061 -0.00062 2.63766 R6 2.52779 0.00004 0.00000 0.00027 0.00027 2.52806 R7 2.61799 0.00008 0.00000 -0.00060 -0.00060 2.61740 R8 2.52709 0.00022 0.00000 -0.00079 -0.00079 2.52631 R9 2.63542 -0.00071 0.00000 0.00033 0.00033 2.63575 R10 6.58603 -0.00010 0.00000 -0.00873 -0.00873 6.57729 R11 3.35464 0.00028 0.00000 -0.00051 -0.00051 3.35413 R12 2.63863 0.00002 0.00000 -0.00037 -0.00038 2.63826 R13 4.01332 -0.00047 0.00000 -0.00274 -0.00274 4.01058 R14 3.36053 0.00004 0.00000 0.00027 0.00027 3.36080 R15 2.63816 -0.00020 0.00000 0.00017 0.00017 2.63833 R16 2.63639 -0.00006 0.00000 -0.00027 -0.00027 2.63612 R17 2.52967 -0.00001 0.00000 -0.00008 -0.00008 2.52959 R18 2.61477 0.00022 0.00000 -0.00006 -0.00005 2.61471 R19 2.63978 -0.00031 0.00000 0.00030 0.00030 2.64008 R20 2.52934 -0.00026 0.00000 0.00047 0.00047 2.52981 R21 2.63712 -0.00025 0.00000 0.00029 0.00028 2.63740 R22 3.35601 0.00045 0.00000 -0.00020 -0.00020 3.35581 R23 2.62063 -0.00006 0.00000 -0.00020 -0.00020 2.62042 R24 2.53057 -0.00011 0.00000 0.00058 0.00058 2.53115 R25 2.52836 0.00000 0.00000 -0.00028 -0.00028 2.52809 R26 2.61380 -0.00009 0.00000 0.00033 0.00033 2.61413 R27 2.53195 -0.00034 0.00000 0.00031 0.00031 2.53225 R28 2.53387 -0.00065 0.00000 0.00038 0.00038 2.53426 R29 4.01000 -0.00014 0.00000 -0.00059 -0.00059 4.00941 R30 3.35861 0.00022 0.00000 -0.00110 -0.00110 3.35751 R31 2.63667 0.00015 0.00000 -0.00007 -0.00007 2.63659 R32 2.63882 -0.00035 0.00000 0.00024 0.00025 2.63907 R33 2.52773 -0.00026 0.00000 0.00027 0.00027 2.52801 R34 2.62137 -0.00002 0.00000 -0.00008 -0.00008 2.62129 R35 2.52886 0.00009 0.00000 -0.00032 -0.00032 2.52854 R36 2.63726 -0.00025 0.00000 0.00004 0.00004 2.63730 R37 3.35749 0.00011 0.00000 0.00007 0.00007 3.35756 R38 2.63957 -0.00017 0.00000 0.00028 0.00028 2.63985 R39 4.01200 -0.00017 0.00000 -0.00164 -0.00163 4.01037 R40 3.35971 0.00005 0.00000 -0.00002 -0.00002 3.35969 R41 2.63839 -0.00019 0.00000 0.00052 0.00052 2.63891 R42 2.63656 0.00003 0.00000 -0.00029 -0.00029 2.63627 R43 2.52976 -0.00000 0.00000 -0.00004 -0.00004 2.52972 R44 2.61492 0.00008 0.00000 -0.00058 -0.00058 2.61434 R45 2.63980 -0.00028 0.00000 0.00073 0.00073 2.64053 R46 2.52940 -0.00030 0.00000 0.00045 0.00045 2.52985 R47 2.63674 -0.00005 0.00000 -0.00005 -0.00005 2.63669 R48 2.62094 0.00005 0.00000 0.00015 0.00014 2.62108 R49 2.53096 -0.00023 0.00000 0.00068 0.00068 2.53163 R50 2.52785 0.00011 0.00000 -0.00019 -0.00019 2.52766 R51 2.61398 0.00031 0.00000 -0.00045 -0.00045 2.61353 R52 2.52930 -0.00023 0.00000 0.00033 0.00033 2.52963 R53 2.53105 -0.00041 0.00000 0.00062 0.00062 2.53167 A1 1.76933 -0.00031 0.00000 -0.00069 -0.00071 1.76862 A2 1.76748 -0.00036 0.00000 -0.00199 -0.00201 1.76547 A3 2.10609 -0.00025 0.00000 0.00086 0.00086 2.10695 A4 2.12178 -0.00003 0.00000 0.00005 0.00004 2.12183 A5 2.05503 0.00027 0.00000 -0.00099 -0.00099 2.05404 A6 2.09973 0.00015 0.00000 -0.00125 -0.00125 2.09849 A7 2.11387 -0.00025 0.00000 0.00059 0.00059 2.11446 A8 2.06954 0.00010 0.00000 0.00064 0.00063 2.07017 A9 2.07031 0.00011 0.00000 0.00083 0.00082 2.07113 A10 2.11374 0.00002 0.00000 -0.00005 -0.00005 2.11369 A11 1.47126 -0.00009 0.00000 -0.00545 -0.00545 1.46581 A12 2.09914 -0.00012 0.00000 -0.00078 -0.00079 2.09835 A13 1.55187 0.00003 0.00000 0.00307 0.00308 1.55494 A14 1.68757 0.00014 0.00000 -0.00279 -0.00279 1.68478 A15 2.11355 0.00016 0.00000 0.00161 0.00161 2.11516 A16 2.05592 0.00021 0.00000 -0.00017 -0.00017 2.05575 A17 2.11208 -0.00037 0.00000 -0.00147 -0.00147 2.11061 A18 1.77662 -0.00088 0.00000 0.00017 0.00018 1.77680 A19 1.76720 -0.00028 0.00000 0.00171 0.00173 1.76893 A20 2.12378 -0.00019 0.00000 0.00047 0.00047 2.12425 A21 2.10421 0.00015 0.00000 -0.00023 -0.00023 2.10398 A22 2.05510 0.00004 0.00000 -0.00028 -0.00028 2.05482 A23 2.09597 -0.00001 0.00000 -0.00016 -0.00016 2.09580 A24 2.11525 0.00004 0.00000 -0.00006 -0.00006 2.11520 A25 2.07194 -0.00003 0.00000 0.00023 0.00023 2.07217 A26 2.11436 -0.00023 0.00000 0.00066 0.00066 2.11502 A27 2.06926 0.00008 0.00000 -0.00029 -0.00029 2.06897 A28 2.09955 0.00015 0.00000 -0.00039 -0.00039 2.09916 A29 2.05352 0.00025 0.00000 -0.00111 -0.00111 2.05242 A30 2.11419 0.00005 0.00000 0.00071 0.00071 2.11490 A31 2.11470 -0.00030 0.00000 0.00045 0.00045 2.11515 A32 2.11534 -0.00003 0.00000 0.00065 0.00065 2.11599 A33 2.09846 -0.00008 0.00000 -0.00016 -0.00016 2.09829 A34 2.06935 0.00011 0.00000 -0.00047 -0.00047 2.06888 A35 2.11273 -0.00008 0.00000 0.00013 0.00013 2.11285 A36 2.10048 0.00008 0.00000 -0.00021 -0.00021 2.10027 A37 2.06998 -0.00001 0.00000 0.00008 0.00008 2.07006 A38 2.11245 -0.00002 0.00000 -0.00014 -0.00013 2.11231 A39 2.10097 -0.00003 0.00000 0.00082 0.00082 2.10179 A40 2.06975 0.00005 0.00000 -0.00069 -0.00069 2.06907 A41 2.11527 -0.00023 0.00000 0.00075 0.00075 2.11603 A42 2.09586 0.00008 0.00000 0.00043 0.00043 2.09629 A43 2.07199 0.00015 0.00000 -0.00115 -0.00115 2.07084 A44 1.77081 -0.00032 0.00000 -0.00051 -0.00052 1.77029 A45 1.77033 -0.00116 0.00000 0.00032 0.00032 1.77064 A46 2.10270 0.00007 0.00000 -0.00064 -0.00065 2.10205 A47 2.12572 -0.00028 0.00000 0.00159 0.00160 2.12732 A48 2.05434 0.00022 0.00000 -0.00085 -0.00085 2.05348 A49 2.09936 0.00026 0.00000 -0.00015 -0.00015 2.09920 A50 2.11318 -0.00019 0.00000 0.00070 0.00070 2.11388 A51 2.07064 -0.00006 0.00000 -0.00054 -0.00055 2.07010 A52 2.06960 0.00011 0.00000 -0.00012 -0.00012 2.06948 A53 2.11446 0.00003 0.00000 0.00002 0.00002 2.11448 A54 2.09909 -0.00014 0.00000 0.00009 0.00009 2.09918 A55 2.11279 0.00021 0.00000 0.00044 0.00043 2.11322 A56 2.05444 0.00015 0.00000 -0.00063 -0.00063 2.05381 A57 2.11521 -0.00036 0.00000 0.00009 0.00010 2.11531 A58 1.76866 0.00045 0.00000 0.00254 0.00255 1.77121 A59 1.76964 -0.00033 0.00000 0.00312 0.00312 1.77276 A60 2.12468 -0.00011 0.00000 0.00216 0.00217 2.12685 A61 2.10339 0.00004 0.00000 -0.00174 -0.00176 2.10163 A62 2.05470 0.00007 0.00000 -0.00054 -0.00054 2.05416 A63 2.09551 0.00000 0.00000 -0.00029 -0.00029 2.09522 A64 2.11551 0.00001 0.00000 -0.00019 -0.00020 2.11531 A65 2.07215 -0.00001 0.00000 0.00049 0.00049 2.07264 A66 2.11451 -0.00012 0.00000 0.00095 0.00095 2.11545 A67 2.06873 0.00007 0.00000 -0.00035 -0.00035 2.06838 A68 2.09994 0.00005 0.00000 -0.00060 -0.00061 2.09934 A69 2.11409 -0.00004 0.00000 0.00116 0.00116 2.11525 A70 2.11543 -0.00021 0.00000 -0.00019 -0.00019 2.11524 A71 2.05306 0.00025 0.00000 -0.00101 -0.00101 2.05205 A72 2.11590 -0.00017 0.00000 0.00017 0.00017 2.11607 A73 2.09883 0.00011 0.00000 0.00058 0.00058 2.09941 A74 2.06842 0.00006 0.00000 -0.00074 -0.00074 2.06768 A75 2.11259 -0.00003 0.00000 0.00063 0.00063 2.11323 A76 2.10029 0.00007 0.00000 -0.00012 -0.00012 2.10017 A77 2.07030 -0.00003 0.00000 -0.00052 -0.00052 2.06978 A78 2.11375 -0.00008 0.00000 0.00045 0.00044 2.11420 A79 2.09949 0.00012 0.00000 -0.00042 -0.00042 2.09907 A80 2.06993 -0.00004 0.00000 -0.00002 -0.00002 2.06991 A81 2.11612 -0.00013 0.00000 0.00031 0.00031 2.11643 A82 2.09520 0.00006 0.00000 -0.00021 -0.00021 2.09499 A83 2.07186 0.00006 0.00000 -0.00011 -0.00011 2.07175 D1 -1.44654 0.00030 0.00000 0.01385 0.01385 -1.43269 D2 -1.61854 0.00012 0.00000 0.01607 0.01606 -1.60248 D3 1.56112 0.00013 0.00000 0.01741 0.01740 1.57852 D4 1.94578 0.00015 0.00000 -0.00212 -0.00212 1.94365 D5 -1.22220 0.00014 0.00000 -0.00575 -0.00576 -1.22796 D6 -0.01649 -0.00005 0.00000 -0.00290 -0.00290 -0.01940 D7 3.11542 -0.00008 0.00000 -0.00571 -0.00571 3.10971 D8 -3.13269 -0.00004 0.00000 0.00059 0.00059 -3.13211 D9 -0.00078 -0.00007 0.00000 -0.00222 -0.00222 -0.00300 D10 -3.12621 0.00006 0.00000 0.00497 0.00497 -3.12124 D11 0.02759 0.00008 0.00000 0.00129 0.00129 0.02888 D12 -0.01025 0.00004 0.00000 0.00146 0.00146 -0.00879 D13 -3.13964 0.00006 0.00000 -0.00222 -0.00222 3.14133 D14 -3.13506 -0.00000 0.00000 0.00773 0.00773 -3.12733 D15 0.00686 0.00008 0.00000 0.00160 0.00160 0.00846 D16 -1.64050 -0.00003 0.00000 0.00812 0.00812 -1.63238 D17 -0.00299 -0.00003 0.00000 0.00496 0.00496 0.00198 D18 3.13894 0.00005 0.00000 -0.00117 -0.00117 3.13777 D19 1.49158 -0.00006 0.00000 0.00535 0.00535 1.49692 D20 -3.08262 0.00000 0.00000 0.00050 0.00050 -3.08212 D21 -0.00193 -0.00006 0.00000 -0.00015 -0.00015 -0.00208 D22 0.05931 0.00009 0.00000 -0.00573 -0.00573 0.05358 D23 3.14000 0.00003 0.00000 -0.00638 -0.00638 3.13363 D24 -1.55791 -0.00001 0.00000 -0.00756 -0.00756 -1.56547 D25 1.52279 -0.00007 0.00000 -0.00821 -0.00821 1.51458 D26 -1.52524 0.00009 0.00000 0.00582 0.00582 -1.51942 D27 1.67922 0.00014 0.00000 0.00644 0.00643 1.68565 D28 -0.00908 0.00002 0.00000 -0.00060 -0.00060 -0.00968 D29 3.13857 -0.00000 0.00000 -0.00069 -0.00069 3.13789 D30 3.07167 -0.00002 0.00000 -0.00113 -0.00113 3.07053 D31 -0.06387 -0.00004 0.00000 -0.00122 -0.00122 -0.06509 D32 1.46704 0.00038 0.00000 0.00694 0.00694 1.47399 D33 1.16827 0.00014 0.00000 0.00808 0.00808 1.17636 D34 -1.98808 0.00010 0.00000 0.00441 0.00441 -1.98367 D35 -0.00988 -0.00010 0.00000 -0.00042 -0.00042 -0.01030 D36 3.13944 -0.00011 0.00000 -0.00278 -0.00278 3.13666 D37 -3.13711 -0.00006 0.00000 0.00314 0.00314 -3.13396 D38 0.01221 -0.00007 0.00000 0.00079 0.00079 0.01300 D39 -3.13146 0.00015 0.00000 0.00303 0.00303 -3.12843 D40 0.01338 0.00019 0.00000 0.00275 0.00275 0.01613 D41 -0.00407 0.00011 0.00000 -0.00049 -0.00049 -0.00455 D42 3.14077 0.00015 0.00000 -0.00077 -0.00077 3.14001 D43 -0.01308 -0.00001 0.00000 -0.00066 -0.00066 -0.01374 D44 3.13426 -0.00001 0.00000 0.00226 0.00226 3.13651 D45 3.13613 -0.00002 0.00000 -0.00298 -0.00298 3.13315 D46 0.00029 -0.00002 0.00000 -0.00007 -0.00007 0.00022 D47 0.00529 0.00006 0.00000 0.00019 0.00019 0.00548 D48 -3.09453 0.00006 0.00000 -0.00136 -0.00136 -3.09589 D49 3.14103 0.00005 0.00000 -0.00278 -0.00278 3.13826 D50 0.04122 0.00006 0.00000 -0.00433 -0.00433 0.03689 D51 0.00285 -0.00001 0.00000 0.00012 0.00011 0.00296 D52 3.13501 -0.00008 0.00000 0.00179 0.00179 3.13680 D53 3.10265 -0.00001 0.00000 0.00167 0.00167 3.10432 D54 -0.04837 -0.00008 0.00000 0.00335 0.00335 -0.04502 D55 -1.62046 -0.00031 0.00000 -0.01264 -0.01264 -1.63310 D56 1.56438 -0.00032 0.00000 -0.01421 -0.01421 1.55017 D57 -0.00340 -0.00007 0.00000 0.00004 0.00004 -0.00336 D58 3.13500 -0.00011 0.00000 0.00031 0.00031 3.13532 D59 -3.13572 -0.00000 0.00000 -0.00161 -0.00161 -3.13733 D60 0.00268 -0.00004 0.00000 -0.00133 -0.00133 0.00135 D61 0.01545 -0.00002 0.00000 -0.00006 -0.00007 0.01539 D62 -3.13818 -0.00005 0.00000 0.00358 0.00358 -3.13461 D63 -3.13209 0.00001 0.00000 0.00002 0.00002 -3.13207 D64 -0.00254 -0.00002 0.00000 0.00367 0.00367 0.00112 D65 -1.45776 0.00029 0.00000 0.00843 0.00844 -1.44932 D66 2.01539 -0.00017 0.00000 -0.01553 -0.01554 1.99985 D67 -1.15852 0.00004 0.00000 -0.01157 -0.01158 -1.17010 D68 -0.02893 0.00008 0.00000 0.00151 0.00151 -0.02742 D69 3.11048 0.00017 0.00000 0.00409 0.00409 3.11457 D70 -3.13950 -0.00012 0.00000 -0.00233 -0.00233 3.14135 D71 -0.00010 -0.00003 0.00000 0.00025 0.00026 0.00016 D72 -3.12034 -0.00023 0.00000 -0.00416 -0.00416 -3.12450 D73 0.02544 -0.00012 0.00000 -0.00168 -0.00168 0.02376 D74 -0.01020 -0.00002 0.00000 -0.00031 -0.00031 -0.01051 D75 3.13558 0.00009 0.00000 0.00217 0.00217 3.13775 D76 3.14006 -0.00002 0.00000 -0.00064 -0.00064 3.13941 D77 0.00814 0.00005 0.00000 -0.00014 -0.00015 0.00799 D78 -0.00369 0.00007 0.00000 0.00190 0.00190 -0.00179 D79 -3.13561 0.00014 0.00000 0.00240 0.00240 -3.13321 D80 -3.10631 0.00004 0.00000 0.00271 0.00272 -3.10360 D81 -0.00578 -0.00002 0.00000 0.00007 0.00007 -0.00571 D82 0.04511 0.00011 0.00000 0.00322 0.00322 0.04834 D83 -3.13754 0.00005 0.00000 0.00058 0.00058 -3.13696 D84 -1.56506 0.00018 0.00000 0.01915 0.01915 -1.54592 D85 1.61902 0.00023 0.00000 0.02190 0.02190 1.64092 D86 -0.00451 -0.00003 0.00000 -0.00012 -0.00012 -0.00463 D87 -3.14081 -0.00004 0.00000 -0.00016 -0.00016 -3.14097 D88 3.09597 -0.00007 0.00000 -0.00276 -0.00276 3.09321 D89 -0.04033 -0.00008 0.00000 -0.00280 -0.00280 -0.04313 D90 1.46370 0.00005 0.00000 0.00739 0.00736 1.47106 D91 1.16103 -0.00015 0.00000 -0.02281 -0.02282 1.13821 D92 -2.01206 -0.00009 0.00000 -0.02759 -0.02760 -2.03966 D93 -0.02694 0.00007 0.00000 -0.00065 -0.00065 -0.02759 D94 3.12056 0.00011 0.00000 -0.00224 -0.00224 3.11832 D95 -3.13787 0.00001 0.00000 0.00402 0.00402 -3.13385 D96 0.00962 0.00005 0.00000 0.00244 0.00244 0.01206 D97 -3.10883 -0.00012 0.00000 0.00118 0.00117 -3.10766 D98 0.03206 -0.00009 0.00000 0.00107 0.00106 0.03312 D99 0.00249 -0.00006 0.00000 -0.00336 -0.00336 -0.00087 D100 -3.13979 -0.00003 0.00000 -0.00348 -0.00347 3.13992 D101 -0.01454 -0.00000 0.00000 -0.00045 -0.00045 -0.01499 D102 3.13251 -0.00003 0.00000 0.00133 0.00133 3.13384 D103 3.13288 0.00004 0.00000 -0.00201 -0.00201 3.13087 D104 -0.00326 0.00001 0.00000 -0.00023 -0.00023 -0.00349 D105 -3.09799 -0.00002 0.00000 0.00059 0.00058 -3.09741 D106 0.00685 -0.00004 0.00000 -0.00069 -0.00069 0.00616 D107 0.03805 0.00002 0.00000 -0.00122 -0.00123 0.03682 D108 -3.14030 -0.00001 0.00000 -0.00250 -0.00250 3.14039 D109 3.11008 0.00001 0.00000 -0.00148 -0.00148 3.10861 D110 -0.04069 0.00002 0.00000 0.00095 0.00096 -0.03974 D111 0.00527 0.00003 0.00000 -0.00024 -0.00023 0.00504 D112 3.13768 0.00004 0.00000 0.00220 0.00220 3.13988 D113 -0.01003 0.00002 0.00000 0.00232 0.00232 -0.00771 D114 3.13225 -0.00001 0.00000 0.00243 0.00243 3.13468 D115 3.14059 0.00001 0.00000 -0.00008 -0.00008 3.14052 D116 -0.00032 -0.00002 0.00000 0.00003 0.00003 -0.00029 D117 0.01272 0.00004 0.00000 0.00025 0.00025 0.01296 D118 -3.13301 -0.00006 0.00000 -0.00220 -0.00220 -3.13521 D119 -3.13408 0.00006 0.00000 0.00029 0.00029 -3.13379 D120 0.00338 -0.00005 0.00000 -0.00216 -0.00216 0.00122 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.098287 0.001800 NO RMS Displacement 0.024838 0.001200 NO Predicted change in Energy=-2.076376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.515837 -2.300758 -0.595902 2 16 0 4.266257 -1.439248 1.327699 3 6 0 3.727969 0.199930 0.902968 4 6 0 2.424231 0.613848 1.173128 5 9 0 1.553002 -0.229778 1.737876 6 6 0 2.006040 1.901342 0.880071 7 9 0 0.749731 2.250371 1.175155 8 6 0 2.872439 2.824825 0.295317 9 16 0 2.367174 4.500625 0.000740 10 16 0 1.454259 4.349429 -1.909214 11 6 0 -0.189897 3.831777 -1.471369 12 6 0 -1.065373 4.673590 -0.782812 13 9 0 -0.672063 5.901703 -0.423783 14 6 0 -2.344396 4.261823 -0.452621 15 6 0 -2.811396 2.994727 -0.810645 16 6 0 -1.938976 2.157229 -1.507299 17 6 0 -0.653717 2.565908 -1.829697 18 9 0 0.140833 1.717728 -2.492273 19 9 0 -2.330300 0.929180 -1.871758 20 9 0 -3.137572 5.110097 0.213309 21 6 0 4.175921 2.409004 0.017575 22 6 0 4.595837 1.126961 0.323615 23 9 0 5.860763 0.780606 0.043487 24 9 0 5.051080 3.251698 -0.547753 25 16 0 -4.475325 2.491807 -0.447416 26 16 0 -4.220381 1.509285 1.415704 27 6 0 -3.699626 -0.107192 0.893656 28 6 0 -2.417249 -0.567844 1.193590 29 9 0 -1.555486 0.216350 1.850869 30 6 0 -2.006844 -1.839312 0.820691 31 9 0 -0.764955 -2.227967 1.132177 32 6 0 -2.858975 -2.697822 0.124607 33 16 0 -2.351789 -4.346338 -0.301982 34 16 0 -1.420547 -4.028590 -2.182286 35 6 0 0.218276 -3.544756 -1.691386 36 6 0 1.079332 -4.423327 -1.030498 37 9 0 0.667991 -5.659070 -0.721015 38 6 0 2.361635 -4.041187 -0.678934 39 6 0 2.848114 -2.768282 -0.987995 40 6 0 1.990924 -1.894220 -1.657357 41 6 0 0.700749 -2.272304 -1.998405 42 9 0 -0.078546 -1.389251 -2.632473 43 9 0 2.400655 -0.659850 -1.978604 44 9 0 3.138480 -4.923697 -0.038697 45 6 0 -4.141812 -2.234484 -0.177248 46 6 0 -4.554282 -0.971119 0.205540 47 9 0 -5.797681 -0.579239 -0.102995 48 9 0 -5.001968 -3.015141 -0.842538 49 17 0 2.902928 2.551336 4.179670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122434 0.000000 3 C 3.020064 1.776810 0.000000 4 C 3.999900 2.762635 1.394290 0.000000 5 F 4.302774 2.998803 2.369009 1.337792 0.000000 6 C 5.112262 4.058140 2.420820 1.385066 2.341527 7 F 6.167087 5.099266 3.626058 2.341402 2.667028 8 C 5.455880 4.603353 2.826878 2.420715 3.626636 9 S 7.157620 6.375690 4.600190 4.060146 5.104628 10 S 7.437945 7.203729 5.504222 4.939255 5.854925 11 C 7.779354 7.448207 5.846149 4.917530 5.461975 12 C 8.934560 8.381368 6.769905 5.699522 6.103505 13 F 9.706920 9.019105 7.323303 6.332344 6.871589 14 C 9.494777 8.909123 7.430357 6.220176 6.337386 15 C 9.043042 8.621242 7.315097 6.084056 5.995028 16 C 7.897399 7.712119 6.461786 5.348299 5.331311 17 C 7.206314 7.086365 5.680183 4.722421 5.041135 18 F 6.235793 6.448085 5.167100 4.457311 4.866329 19 F 7.676581 7.704579 6.703247 5.654762 5.427031 20 F 10.684112 9.947486 8.468826 7.216036 7.269116 21 C 4.761696 4.066156 2.421691 2.761577 4.099063 22 C 3.549812 2.775290 1.395791 2.387641 3.619354 23 F 3.422345 3.019834 2.371645 3.621277 4.737999 24 F 5.578401 5.112557 3.628842 4.101221 5.438871 25 S 10.189785 9.747794 8.623819 7.331901 6.965863 26 S 9.740867 8.984689 8.071777 6.709064 6.038219 27 C 8.632748 8.088143 7.433947 6.172490 5.321450 28 C 7.367017 6.741408 6.199809 4.983648 4.021619 29 F 7.013093 6.075146 5.367837 4.056536 3.142370 30 C 6.690667 6.306259 6.087147 5.077069 4.013020 31 F 5.556826 5.096411 5.112102 4.271826 3.119704 32 C 7.420555 7.334874 7.238138 6.322881 5.306545 33 S 7.171825 7.409829 7.686606 7.042000 6.029467 34 S 6.382999 7.166898 7.342098 6.898794 6.216159 35 C 4.606153 5.471215 5.750765 5.510506 4.952819 36 C 4.062480 4.962088 5.668164 5.660199 5.047188 37 F 5.108799 5.911991 6.806517 6.783926 6.025495 38 C 2.770663 3.797927 4.728252 5.010330 4.584943 39 C 1.775843 3.023227 3.627695 4.035955 3.943563 40 C 2.768960 3.780833 3.736048 3.806548 3.806540 41 C 4.064814 4.946695 4.867645 4.621567 4.342584 42 F 5.107526 5.879011 5.432715 4.975831 4.806898 43 F 3.013044 3.875509 3.287011 3.399452 3.836105 44 F 3.014531 3.909003 5.242689 5.713412 5.263348 45 C 8.668019 8.578630 8.308231 7.283505 6.333834 46 C 9.202027 8.903948 8.393655 7.221357 6.340075 47 F 10.467819 10.201439 9.610259 8.405462 7.585741 48 F 9.547763 9.648491 9.465478 8.507697 7.575250 49 Cl 6.996454 5.090890 4.116622 3.608643 3.939449 6 7 8 9 10 6 C 0.000000 7 F 1.336865 0.000000 8 C 1.394777 2.368544 0.000000 9 S 2.767654 3.009820 1.774929 0.000000 10 S 3.752026 3.796806 3.032426 2.122309 0.000000 11 C 3.752064 3.223016 3.676008 3.025405 1.778460 12 C 4.459161 3.605583 4.481814 3.525089 2.778922 13 F 4.987500 4.232059 4.748450 3.373456 3.022798 14 C 5.125839 4.033512 5.462576 4.739352 4.069290 15 C 5.221274 4.144767 5.792927 5.453775 4.608458 16 C 4.618243 3.799129 5.181199 5.129193 4.059720 17 C 3.854711 3.331421 4.125106 4.027333 2.762397 18 F 3.858162 3.755595 4.056845 4.349278 2.998482 19 F 5.226997 4.529438 5.946273 6.190938 5.101214 20 F 6.098969 4.920803 6.430352 5.542461 5.115529 21 C 2.389562 3.619936 1.396107 2.765271 3.858135 22 C 2.759775 4.096303 2.419430 4.056204 5.023876 23 F 4.100587 5.437235 3.629370 5.103482 5.997233 24 F 3.624143 4.740535 2.374756 3.010650 3.999463 25 S 6.642210 5.476517 7.392711 7.145347 6.383383 26 S 6.261703 5.030814 7.300274 7.371982 7.164010 27 C 6.048885 5.043225 7.221271 7.670419 7.367502 28 C 5.075496 4.239391 6.348062 7.071278 6.985381 29 F 4.057846 3.147675 5.369395 6.096331 6.346584 30 C 5.486279 4.944680 6.770346 7.745912 7.598166 31 F 4.979274 4.727752 6.281853 7.507618 7.578727 32 C 6.737314 6.213777 7.961022 8.896382 8.509063 33 S 7.708529 7.437602 8.892406 10.031400 9.627334 34 S 7.502241 7.443646 8.457987 9.584359 8.861731 35 C 6.282395 6.487142 7.180748 8.497600 7.993326 36 C 6.671619 7.036461 7.583451 9.075180 8.824622 37 F 7.843066 8.133966 8.824341 10.326061 10.109406 38 C 6.153910 6.754227 6.953575 8.568812 8.528737 39 C 5.099427 5.853999 5.738495 7.351592 7.311175 40 C 4.565640 5.171201 5.182605 6.617015 6.271730 41 C 5.235335 5.525258 5.996509 7.255764 6.665065 42 F 5.245138 5.332065 5.919350 6.899709 5.983731 43 F 3.858426 4.597949 4.187631 5.527153 5.098368 44 F 6.979092 7.658121 7.760279 9.455914 9.608657 45 C 7.484589 6.772748 8.661388 9.368045 8.812697 46 C 7.193319 6.280980 8.341069 8.825445 8.299577 47 F 8.247288 7.246307 9.322944 9.616686 8.952365 48 F 8.732203 8.054735 9.869458 10.559456 9.851780 49 Cl 3.480554 3.708632 3.894088 4.642221 6.512011 11 12 13 14 15 11 C 0.000000 12 C 1.396145 0.000000 13 F 2.369497 1.338602 0.000000 14 C 2.421705 1.383647 2.342379 0.000000 15 C 2.830100 2.422386 3.630003 1.397069 0.000000 16 C 2.421710 2.760460 4.098800 2.388729 1.395652 17 C 1.394974 2.389090 3.620009 2.762401 2.424444 18 F 2.370829 3.621369 4.737626 4.099873 3.629635 19 F 3.628595 4.099566 5.438048 3.622244 2.371475 20 F 3.627814 2.340257 2.666694 1.338716 2.372692 21 C 4.827173 5.765426 5.991385 6.794745 7.060568 22 C 5.782840 6.771415 7.148953 7.654850 7.722836 23 F 6.943696 7.988082 8.313951 8.926904 8.991007 24 F 5.353260 6.283950 6.308111 7.464748 7.871065 25 S 4.605311 4.062073 5.108106 2.770169 1.775816 26 S 5.474848 4.979997 5.938654 3.819217 3.024633 27 C 5.781610 5.710141 6.856282 4.768375 3.649040 28 C 5.605334 5.762497 6.893230 5.103039 4.106607 29 F 5.096412 5.200335 6.186899 4.721684 4.047264 30 C 6.380916 6.773145 7.953218 6.241724 5.164929 31 F 6.620396 7.168607 8.277752 6.864662 5.936245 32 C 7.232342 7.640558 8.890171 7.002473 5.769061 33 S 8.539485 9.123879 10.385502 8.609481 7.373005 34 S 7.987820 8.821146 10.112531 8.519165 7.289913 35 C 7.391093 8.367466 9.572623 8.309302 7.260816 36 C 8.363734 9.349599 10.490078 9.353485 8.379357 37 F 9.559036 10.477225 11.641974 10.371626 9.327506 38 C 8.313954 9.364963 10.398533 9.546618 8.733939 39 C 7.281753 8.410645 9.374360 8.756207 8.079219 40 C 6.130058 7.296706 8.330044 7.625172 6.905143 41 C 6.191189 7.269271 8.436732 7.372732 6.441083 42 F 5.349737 6.415069 7.641242 6.466874 5.477845 43 F 5.209891 6.472160 7.410334 7.004784 6.471904 44 F 9.475704 10.504000 11.482936 10.705468 9.934705 45 C 7.354720 7.586348 8.848587 6.746002 5.432849 46 C 6.702812 6.709103 7.918545 5.718431 4.449519 47 F 7.264761 7.102754 8.269068 5.956786 4.710828 48 F 8.392362 8.638110 9.921368 7.756863 6.396728 49 Cl 6.568055 6.699075 6.722894 7.205436 7.599562 16 17 18 19 20 16 C 0.000000 17 C 1.386668 0.000000 18 F 2.342849 1.337806 0.000000 19 F 1.339428 2.343411 2.667085 0.000000 20 F 3.621679 4.100769 5.438408 4.741230 0.000000 21 C 6.307187 5.173242 4.801993 6.934722 7.798807 22 C 6.864218 5.853643 5.303328 7.268435 8.699607 23 F 8.070685 7.009605 6.326600 8.413307 9.987160 24 F 7.139991 5.887138 5.499522 7.850594 8.431304 25 S 2.769180 4.064588 5.107793 3.011924 3.013566 26 S 3.764118 4.936615 5.859686 3.836187 3.947667 27 C 3.740598 4.882588 5.435436 3.255247 5.291397 28 C 3.866468 4.697947 5.035197 3.412477 5.806793 29 F 3.897611 4.458718 4.898419 3.868645 5.397534 30 C 4.625634 5.316152 5.314205 3.875365 7.066948 31 F 5.251200 5.636160 5.433746 4.630497 7.766648 32 C 5.203944 6.032355 5.945081 4.173741 7.813392 33 S 6.627185 7.279869 6.912556 5.504157 9.503007 34 S 6.244096 6.648289 5.962731 5.050105 9.602221 35 C 6.099202 6.174116 5.323641 5.152075 9.476079 36 C 7.255429 7.245107 6.382015 6.401768 10.498358 37 F 8.277020 8.403948 7.604761 7.329325 11.459941 38 C 7.589586 7.353251 6.433138 6.938417 10.713701 39 C 6.888147 6.436215 5.451285 6.424035 9.966967 40 C 5.646316 5.188118 4.143198 5.166288 8.880390 41 C 5.179778 5.027061 4.059282 4.410533 8.609544 42 F 4.159896 4.076586 3.117868 3.320272 7.726425 43 F 5.195235 4.444871 3.320170 4.991830 8.292692 44 F 8.836112 8.583858 7.688592 8.217289 11.837625 45 C 5.090056 6.159639 6.270596 4.020163 7.423201 46 C 4.422692 5.645100 6.045841 3.587813 6.244063 47 F 4.934565 6.271668 6.800784 4.174516 6.288464 48 F 6.047912 7.143520 7.181231 4.873887 8.402993 49 Cl 7.479371 6.983010 7.269037 8.163200 7.665959 21 22 23 24 25 21 C 0.000000 22 C 1.383338 0.000000 23 F 2.343297 1.341071 0.000000 24 F 1.340011 2.341161 2.666729 0.000000 25 S 8.664129 9.205611 10.488274 9.557190 0.000000 26 S 8.559332 8.891824 10.200168 9.635930 2.121688 27 C 8.314024 8.406116 9.639087 9.483388 3.025720 28 C 7.329020 7.267227 8.465608 8.567211 4.036093 29 F 6.404508 6.403162 7.654133 7.655941 4.357210 30 C 7.544519 7.255429 8.328700 8.809387 5.143937 31 F 6.867030 6.375532 7.357778 8.165485 6.207916 32 C 8.693727 8.381097 9.388283 9.920575 5.465532 33 S 9.399349 8.866672 9.687668 10.610985 7.161758 34 S 8.809226 8.310001 9.005548 9.877056 7.406552 35 C 7.350563 6.711797 7.318210 8.417581 7.747093 36 C 7.574171 6.708586 7.148177 8.655277 8.888941 37 F 8.828641 7.910085 8.307753 9.931931 9.641854 38 C 6.736596 5.718962 6.001290 7.774091 9.459262 39 C 5.438615 4.466293 4.768083 6.425498 9.032913 40 C 5.108556 4.453915 5.002320 6.089026 7.906553 41 C 6.168926 5.667318 6.333666 7.179440 7.203754 42 F 6.288878 6.076153 6.866180 7.224785 6.258494 43 F 4.068681 3.648524 4.258651 4.936830 7.717291 44 F 7.405941 6.234230 6.321127 8.411554 10.636107 45 C 9.528097 9.375324 10.449450 10.711896 4.745741 46 C 9.363600 9.388320 10.562573 10.519629 3.524833 47 F 10.412343 10.541268 11.738396 11.513883 3.361336 48 F 10.695551 10.518307 11.540869 11.850061 5.546166 49 Cl 4.354745 4.445666 5.384448 5.239618 8.709310 26 27 28 29 30 26 S 0.000000 27 C 1.776716 0.000000 28 C 2.759545 1.395225 0.000000 29 F 2.993780 2.370289 1.337763 0.000000 30 C 4.057943 2.423030 1.387126 2.343232 0.000000 31 F 5.097785 3.628618 2.343043 2.667609 1.338044 32 C 4.606529 2.830105 2.423768 3.629251 1.395600 33 S 6.382037 4.606145 4.064238 5.107541 2.768493 34 S 7.173051 5.480235 4.936265 5.856966 3.762253 35 C 7.409388 5.818010 4.912340 5.462574 3.764336 36 C 8.322665 6.720850 5.660158 6.063921 4.430407 37 F 8.935719 7.246143 6.253399 6.788151 4.911430 38 C 8.861049 7.395150 6.197434 6.314298 5.116711 39 C 8.604590 7.314021 6.109442 6.029831 5.263548 40 C 7.720614 6.487179 5.414717 5.416565 4.703816 41 C 7.083367 5.693420 4.776602 5.108904 3.932663 42 F 6.476423 5.214353 4.558837 4.985946 3.980606 43 F 7.750135 6.765259 5.769183 5.575270 5.352871 44 F 9.881872 8.415919 7.166457 7.212756 6.060226 45 C 4.069334 2.422342 2.762428 4.099870 2.389589 46 C 2.779998 1.396535 2.388678 3.620769 2.760727 47 F 3.025930 2.370228 3.620578 4.737802 4.100175 48 F 5.116734 3.628586 4.100714 5.438310 3.622109 49 Cl 7.711480 7.839603 6.852025 5.545533 7.393673 31 32 33 34 35 31 F 0.000000 32 C 2.370839 0.000000 33 S 3.010373 1.776744 0.000000 34 S 3.828539 3.026842 2.122197 0.000000 35 C 3.266985 3.672138 3.029556 1.777869 0.000000 36 C 3.591402 4.452179 3.508455 2.780617 1.396452 37 F 4.154531 4.682260 3.319327 3.025851 2.369428 38 C 4.042704 5.450236 4.738309 4.070028 2.421878 39 C 4.223901 5.814955 5.477213 4.608272 2.830851 40 C 3.935449 5.229024 5.168083 4.058229 2.422336 41 C 3.456992 4.166519 4.061706 2.760118 1.395054 42 F 3.917549 4.128514 4.398089 2.994953 2.370643 43 F 4.707126 6.020011 6.243955 5.098184 3.628768 44 F 4.886176 6.399270 5.526818 5.116730 3.627734 45 C 3.621850 1.396950 2.771221 3.826784 4.797895 46 C 4.098453 2.421181 4.062099 4.986996 5.744497 47 F 5.438040 3.629902 5.109286 5.948174 6.892679 48 F 4.740403 2.372442 3.014587 3.955828 5.315259 49 Cl 6.751468 8.786167 9.760899 10.122369 8.879133 36 37 38 39 40 36 C 0.000000 37 F 1.338672 0.000000 38 C 1.383448 2.342593 0.000000 39 C 2.422719 3.630546 1.397307 0.000000 40 C 2.760495 4.098900 2.388348 1.395279 0.000000 41 C 2.388946 3.619803 2.761972 2.424478 1.387016 42 F 3.621135 4.737335 4.099215 3.629238 2.342766 43 F 4.099824 5.438368 3.622721 2.372132 1.339682 44 F 2.339686 2.666392 1.338736 2.373034 3.621419 45 C 5.725331 5.929391 6.768359 7.057005 6.317987 46 C 6.721840 7.078667 7.618236 7.710368 6.867476 47 F 7.932880 8.245699 8.882074 8.962416 8.050317 48 F 6.245040 6.257281 7.436544 7.855309 7.128881 49 Cl 8.894790 9.819492 8.207338 7.416610 7.393619 41 42 43 44 45 41 C 0.000000 42 F 1.337583 0.000000 43 F 2.343092 2.665710 0.000000 44 F 4.100350 5.437760 4.742153 0.000000 45 C 5.173823 4.822103 6.966221 7.762327 0.000000 46 C 5.845153 5.316142 7.296473 8.652232 1.383022 47 F 6.977725 6.305782 8.410537 9.936470 2.342489 48 F 5.865903 5.485205 7.850916 8.399741 1.338620 49 Cl 8.141604 8.415623 6.963356 8.586398 9.566357 46 47 48 49 46 C 0.000000 47 F 1.339704 0.000000 48 F 2.340282 2.667153 0.000000 49 Cl 9.154856 10.190306 10.894753 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.296470 4.484104 -0.504536 2 16 0 -2.748758 3.553202 1.348457 3 6 0 -3.132581 1.901251 0.818558 4 6 0 -2.290319 0.837012 1.137988 5 9 0 -1.166728 1.051883 1.831574 6 6 0 -2.599858 -0.459543 0.761771 7 9 0 -1.765125 -1.444537 1.108492 8 6 0 -3.760140 -0.743324 0.041620 9 16 0 -4.204759 -2.413019 -0.364343 10 16 0 -3.160839 -2.709006 -2.188300 11 6 0 -1.551342 -3.181930 -1.597723 12 6 0 -1.340650 -4.389054 -0.928632 13 9 0 -2.365805 -5.220481 -0.705828 14 6 0 -0.082643 -4.748940 -0.478768 15 6 0 1.025041 -3.924758 -0.692224 16 6 0 0.815436 -2.722610 -1.369536 17 6 0 -0.446948 -2.357044 -1.811800 18 9 0 -0.589125 -1.189411 -2.449096 19 9 0 1.839455 -1.889955 -1.597874 20 9 0 0.057984 -5.916033 0.161761 21 6 0 -4.600381 0.322659 -0.285163 22 6 0 -4.296556 1.615084 0.103365 23 9 0 -5.141492 2.601940 -0.229303 24 9 0 -5.726703 0.110722 -0.979507 25 16 0 2.650942 -4.417960 -0.175776 26 16 0 2.770910 -3.524974 1.745094 27 6 0 3.255435 -1.865975 1.333176 28 6 0 2.397002 -0.795516 1.585888 29 9 0 1.186474 -1.011582 2.112717 30 6 0 2.773536 0.508410 1.299329 31 9 0 1.909223 1.496044 1.559917 32 6 0 4.019862 0.793547 0.739806 33 16 0 4.523033 2.468500 0.426482 34 16 0 3.767539 2.777140 -1.532520 35 6 0 2.084324 3.240637 -1.196698 36 6 0 1.765474 4.420052 -0.520390 37 9 0 2.740496 5.222971 -0.076887 38 6 0 0.449901 4.780950 -0.290281 39 6 0 -0.608034 3.987536 -0.741652 40 6 0 -0.289128 2.814321 -1.426244 41 6 0 1.029775 2.445357 -1.645730 42 9 0 1.274945 1.305480 -2.301245 43 9 0 -1.260845 2.012125 -1.881212 44 9 0 0.205851 5.918810 0.371480 45 6 0 4.877441 -0.279342 0.484980 46 6 0 4.505955 -1.577957 0.782216 47 9 0 5.369499 -2.569229 0.524380 48 9 0 6.085557 -0.065075 -0.050229 49 17 0 -4.041887 -0.643280 3.924213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0511725 0.0489267 0.0305951 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9777.4802114689 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9777.3048982798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997767 -0.000037 -0.000125 -0.066792 Ang= -7.66 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 82341363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 5226. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 5225 3329. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 5226. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3088 3035. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91721051 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000637168 0.000099746 -0.000260937 2 16 -0.000254328 -0.000042835 0.000316992 3 6 -0.000079559 0.000921637 -0.000212883 4 6 -0.000068135 -0.000927893 0.000352738 5 9 -0.000076890 0.000246671 0.000093097 6 6 0.001212995 0.000908876 0.000267846 7 9 -0.000533144 0.000040512 -0.000212172 8 6 -0.000511278 -0.001185081 -0.000147095 9 16 -0.000261377 0.000606500 0.000072652 10 16 0.000094437 -0.000005570 -0.000111979 11 6 -0.000271728 0.000059728 0.000273726 12 6 0.000597329 -0.000226768 -0.000357721 13 9 0.000031635 -0.000041062 0.000163428 14 6 -0.001171897 0.000173247 0.000138428 15 6 0.001398581 0.000409507 -0.000052890 16 6 -0.000384852 -0.000144232 -0.000257591 17 6 -0.000038310 0.000047456 0.000042948 18 9 0.000032782 -0.000112166 0.000113107 19 9 0.000040645 0.000127848 0.000106957 20 9 0.000312616 -0.000302384 -0.000024344 21 6 0.000322304 0.000097991 -0.000083919 22 6 0.001123288 -0.000088436 -0.000051588 23 9 -0.000769905 0.000010546 0.000007625 24 9 -0.000363723 -0.000213977 0.000227868 25 16 -0.000456144 -0.000193209 -0.000165656 26 16 -0.000255088 0.000390021 0.000305788 27 6 -0.000056772 -0.001199327 -0.000390710 28 6 0.000499531 0.000444515 0.000332909 29 9 -0.000189043 -0.000273191 -0.000180741 30 6 -0.000357943 0.000027241 -0.000273345 31 9 0.000119309 -0.000193883 -0.000086753 32 6 0.000213326 0.000810002 0.000334011 33 16 -0.000063042 -0.000018123 -0.000210346 34 16 -0.000121588 -0.000211736 0.000160395 35 6 0.000432299 -0.000059815 0.000159251 36 6 -0.000467638 0.000268297 -0.000349132 37 9 0.000006416 -0.000081027 0.000028453 38 6 0.000810336 -0.000064913 0.000305624 39 6 -0.001198051 -0.000641366 -0.000101895 40 6 0.000468614 0.000578408 -0.000181631 41 6 -0.000062295 -0.000131411 0.000191882 42 9 -0.000154740 0.000189621 -0.000091932 43 9 -0.000096001 -0.000477971 0.000149712 44 9 -0.000227550 0.000303052 -0.000104471 45 6 0.000202700 -0.001193013 -0.000451558 46 6 -0.000757028 0.001260210 0.000271848 47 9 0.000570701 -0.000178785 0.000155923 48 9 0.000131071 0.000268778 0.000097375 49 17 -0.000010033 -0.000082238 -0.000309294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398581 RMS 0.000431639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837791 RMS 0.000205145 Search for a local minimum. Step number 20 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.36D-05 DEPred=-2.08D-05 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 8.9768D-01 2.1164D-01 Trust test= 6.54D-01 RLast= 7.05D-02 DXMaxT set to 5.34D-01 ITU= 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00370 0.00672 0.01002 0.01247 Eigenvalues --- 0.01297 0.01568 0.01649 0.01684 0.01913 Eigenvalues --- 0.01965 0.02007 0.02092 0.02119 0.02134 Eigenvalues --- 0.02157 0.02191 0.02254 0.02304 0.02324 Eigenvalues --- 0.02332 0.02342 0.02349 0.02354 0.02381 Eigenvalues --- 0.02385 0.02409 0.02415 0.02425 0.02433 Eigenvalues --- 0.02444 0.02450 0.02465 0.02490 0.02515 Eigenvalues --- 0.02581 0.02607 0.02613 0.02795 0.02916 Eigenvalues --- 0.03298 0.03991 0.04291 0.05475 0.09315 Eigenvalues --- 0.10294 0.12303 0.12731 0.14781 0.16975 Eigenvalues --- 0.17596 0.20970 0.24045 0.24391 0.24627 Eigenvalues --- 0.24942 0.24962 0.24984 0.24990 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25028 0.25054 0.25073 0.25127 Eigenvalues --- 0.25204 0.25324 0.25360 0.25895 0.26230 Eigenvalues --- 0.26384 0.27303 0.27646 0.27916 0.28244 Eigenvalues --- 0.28958 0.29131 0.29420 0.29618 0.29980 Eigenvalues --- 0.30051 0.30340 0.30878 0.32180 0.33610 Eigenvalues --- 0.40641 0.43427 0.43553 0.44048 0.44369 Eigenvalues --- 0.44678 0.45155 0.45269 0.46331 0.47152 Eigenvalues --- 0.47989 0.48131 0.48420 0.48491 0.49162 Eigenvalues --- 0.49294 0.49875 0.50132 0.50283 0.50311 Eigenvalues --- 0.50816 0.51045 0.51342 0.52574 0.53019 Eigenvalues --- 0.54025 0.54295 0.54825 0.55066 0.55737 Eigenvalues --- 0.56455 0.56485 0.56542 0.56830 0.57042 Eigenvalues --- 0.57136 0.57793 0.58181 0.59716 0.60133 Eigenvalues --- 0.63011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.62903222D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52210 -0.18182 0.57986 0.46441 -1.18535 RFO-DIIS coefs: 0.36834 0.89719 -0.44756 -0.36456 0.34739 Iteration 1 RMS(Cart)= 0.00876404 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01082 0.00040 -0.00011 0.00049 0.00037 4.01119 R2 3.35586 0.00056 0.00107 0.00067 0.00174 3.35759 R3 3.35769 0.00013 0.00026 0.00024 0.00050 3.35819 R4 2.63483 -0.00008 -0.00047 0.00010 -0.00037 2.63446 R5 2.63766 -0.00001 0.00016 -0.00003 0.00013 2.63779 R6 2.52806 -0.00007 -0.00001 -0.00005 -0.00006 2.52800 R7 2.61740 0.00015 0.00022 0.00011 0.00033 2.61773 R8 2.52631 0.00046 0.00034 0.00042 0.00076 2.52707 R9 2.63575 -0.00084 -0.00055 -0.00077 -0.00132 2.63442 R10 6.57729 -0.00031 -0.01633 -0.00369 -0.02002 6.55727 R11 3.35413 0.00044 0.00059 0.00063 0.00122 3.35535 R12 2.63826 0.00006 0.00020 0.00006 0.00026 2.63852 R13 4.01058 -0.00009 -0.00009 -0.00024 -0.00033 4.01025 R14 3.36080 0.00005 0.00008 0.00006 0.00014 3.36094 R15 2.63833 -0.00030 -0.00013 -0.00029 -0.00042 2.63791 R16 2.63612 0.00004 0.00011 0.00002 0.00014 2.63626 R17 2.52959 0.00002 0.00004 0.00001 0.00004 2.52964 R18 2.61471 0.00033 0.00017 0.00028 0.00045 2.61516 R19 2.64008 -0.00038 -0.00034 -0.00035 -0.00069 2.63938 R20 2.52981 -0.00039 -0.00033 -0.00031 -0.00064 2.52917 R21 2.63740 -0.00026 -0.00037 0.00003 -0.00033 2.63707 R22 3.35581 0.00050 0.00042 0.00101 0.00143 3.35724 R23 2.62042 -0.00010 0.00005 -0.00005 0.00000 2.62043 R24 2.53115 -0.00016 -0.00030 -0.00005 -0.00034 2.53081 R25 2.52809 0.00003 0.00010 0.00000 0.00010 2.52819 R26 2.61413 -0.00010 0.00003 -0.00008 -0.00005 2.61408 R27 2.53225 -0.00047 -0.00024 -0.00027 -0.00051 2.53174 R28 2.53426 -0.00073 -0.00042 -0.00064 -0.00106 2.53320 R29 4.00941 0.00012 -0.00054 0.00044 -0.00010 4.00930 R30 3.35751 0.00041 0.00067 0.00052 0.00119 3.35869 R31 2.63659 0.00016 0.00000 0.00023 0.00023 2.63683 R32 2.63907 -0.00047 -0.00022 -0.00061 -0.00083 2.63824 R33 2.52801 -0.00037 -0.00018 -0.00028 -0.00046 2.52754 R34 2.62129 -0.00009 0.00008 -0.00014 -0.00006 2.62123 R35 2.52854 0.00015 0.00016 0.00016 0.00032 2.52886 R36 2.63730 -0.00041 -0.00035 -0.00011 -0.00046 2.63685 R37 3.35756 0.00003 0.00010 0.00033 0.00043 3.35799 R38 2.63985 -0.00024 -0.00022 -0.00020 -0.00042 2.63943 R39 4.01037 -0.00028 -0.00047 -0.00004 -0.00051 4.00986 R40 3.35969 0.00008 0.00011 0.00016 0.00028 3.35996 R41 2.63891 -0.00029 -0.00031 -0.00022 -0.00054 2.63837 R42 2.63627 0.00001 0.00003 -0.00002 0.00001 2.63628 R43 2.52972 0.00008 0.00001 0.00007 0.00008 2.52981 R44 2.61434 0.00022 0.00032 0.00014 0.00045 2.61479 R45 2.64053 -0.00042 -0.00044 -0.00030 -0.00075 2.63978 R46 2.52985 -0.00038 -0.00032 -0.00030 -0.00063 2.52922 R47 2.63669 -0.00015 -0.00001 -0.00010 -0.00010 2.63659 R48 2.62108 0.00005 0.00001 0.00009 0.00011 2.62119 R49 2.53163 -0.00050 -0.00041 -0.00033 -0.00074 2.53089 R50 2.52766 0.00026 0.00006 0.00019 0.00024 2.52791 R51 2.61353 0.00057 0.00042 0.00048 0.00090 2.61443 R52 2.52963 -0.00029 -0.00020 -0.00022 -0.00042 2.52920 R53 2.53167 -0.00062 -0.00045 -0.00046 -0.00090 2.53077 A1 1.76862 0.00039 0.00025 -0.00046 -0.00020 1.76842 A2 1.76547 -0.00010 0.00103 -0.00072 0.00030 1.76577 A3 2.10695 -0.00025 -0.00120 -0.00035 -0.00152 2.10543 A4 2.12183 -0.00012 0.00060 -0.00026 0.00031 2.12214 A5 2.05404 0.00038 0.00063 0.00061 0.00124 2.05528 A6 2.09849 0.00048 0.00042 0.00067 0.00109 2.09958 A7 2.11446 -0.00039 -0.00024 -0.00058 -0.00083 2.11363 A8 2.07017 -0.00009 -0.00018 -0.00009 -0.00027 2.06990 A9 2.07113 -0.00007 -0.00032 0.00015 -0.00014 2.07100 A10 2.11369 0.00016 -0.00008 0.00013 0.00007 2.11376 A11 1.46581 -0.00005 0.00724 -0.00125 0.00600 1.47182 A12 2.09835 -0.00010 0.00032 -0.00027 0.00008 2.09843 A13 1.55494 0.00021 -0.00731 0.00293 -0.00438 1.55056 A14 1.68478 -0.00003 0.00443 0.00025 0.00468 1.68946 A15 2.11516 -0.00029 -0.00081 -0.00001 -0.00079 2.11437 A16 2.05575 0.00019 0.00021 0.00036 0.00056 2.05631 A17 2.11061 0.00009 0.00053 -0.00042 0.00009 2.11070 A18 1.77680 -0.00023 -0.00034 -0.00113 -0.00142 1.77537 A19 1.76893 -0.00002 0.00003 -0.00068 -0.00063 1.76831 A20 2.12425 -0.00012 0.00001 -0.00038 -0.00039 2.12387 A21 2.10398 0.00005 -0.00015 0.00024 0.00010 2.10408 A22 2.05482 0.00007 0.00016 0.00014 0.00031 2.05512 A23 2.09580 0.00003 0.00014 -0.00006 0.00008 2.09589 A24 2.11520 0.00004 0.00002 0.00015 0.00017 2.11537 A25 2.07217 -0.00006 -0.00017 -0.00010 -0.00026 2.07191 A26 2.11502 -0.00031 -0.00046 -0.00046 -0.00092 2.11409 A27 2.06897 0.00013 0.00008 0.00023 0.00031 2.06928 A28 2.09916 0.00018 0.00039 0.00025 0.00064 2.09980 A29 2.05242 0.00040 0.00071 0.00052 0.00123 2.05364 A30 2.11490 -0.00015 -0.00008 -0.00055 -0.00064 2.11426 A31 2.11515 -0.00025 -0.00062 0.00001 -0.00059 2.11456 A32 2.11599 -0.00013 -0.00031 -0.00023 -0.00054 2.11545 A33 2.09829 0.00003 0.00012 0.00022 0.00033 2.09863 A34 2.06888 0.00010 0.00018 0.00001 0.00019 2.06906 A35 2.11285 -0.00006 -0.00013 -0.00010 -0.00023 2.11262 A36 2.10027 0.00010 0.00023 0.00005 0.00028 2.10055 A37 2.07006 -0.00004 -0.00010 0.00005 -0.00006 2.07001 A38 2.11231 -0.00003 0.00009 -0.00010 -0.00001 2.11230 A39 2.10179 -0.00011 -0.00026 -0.00005 -0.00032 2.10148 A40 2.06907 0.00014 0.00017 0.00016 0.00034 2.06940 A41 2.11603 -0.00031 -0.00064 -0.00041 -0.00104 2.11499 A42 2.09629 -0.00000 0.00002 0.00004 0.00006 2.09635 A43 2.07084 0.00031 0.00060 0.00037 0.00096 2.07180 A44 1.77029 0.00005 -0.00037 0.00027 -0.00011 1.77018 A45 1.77064 -0.00051 -0.00014 -0.00108 -0.00124 1.76941 A46 2.10205 0.00007 -0.00023 0.00063 0.00042 2.10247 A47 2.12732 -0.00043 -0.00039 -0.00126 -0.00167 2.12565 A48 2.05348 0.00036 0.00055 0.00072 0.00127 2.05475 A49 2.09920 0.00025 0.00021 0.00068 0.00090 2.10010 A50 2.11388 -0.00031 -0.00053 -0.00059 -0.00112 2.11276 A51 2.07010 0.00006 0.00031 -0.00009 0.00023 2.07032 A52 2.06948 0.00022 0.00020 0.00017 0.00037 2.06985 A53 2.11448 0.00005 0.00012 0.00005 0.00017 2.11466 A54 2.09918 -0.00026 -0.00032 -0.00022 -0.00054 2.09864 A55 2.11322 -0.00015 0.00000 0.00039 0.00040 2.11362 A56 2.05381 0.00034 0.00040 0.00040 0.00081 2.05462 A57 2.11531 -0.00020 -0.00043 -0.00083 -0.00128 2.11403 A58 1.77121 0.00021 -0.00073 0.00092 0.00022 1.77143 A59 1.77276 -0.00039 -0.00118 0.00057 -0.00060 1.77216 A60 2.12685 -0.00013 -0.00064 0.00006 -0.00060 2.12625 A61 2.10163 -0.00000 0.00041 -0.00028 0.00014 2.10178 A62 2.05416 0.00013 0.00029 0.00025 0.00054 2.05470 A63 2.09522 0.00003 0.00008 0.00011 0.00019 2.09541 A64 2.11531 0.00002 0.00010 -0.00006 0.00005 2.11536 A65 2.07264 -0.00005 -0.00019 -0.00006 -0.00024 2.07240 A66 2.11545 -0.00023 -0.00050 -0.00035 -0.00084 2.11461 A67 2.06838 0.00016 0.00022 0.00019 0.00041 2.06879 A68 2.09934 0.00007 0.00028 0.00016 0.00044 2.09977 A69 2.11525 -0.00006 -0.00037 -0.00010 -0.00049 2.11476 A70 2.11524 -0.00029 -0.00017 -0.00054 -0.00069 2.11455 A71 2.05205 0.00034 0.00054 0.00062 0.00117 2.05322 A72 2.11607 -0.00013 -0.00012 -0.00042 -0.00055 2.11553 A73 2.09941 -0.00002 -0.00006 0.00010 0.00004 2.09946 A74 2.06768 0.00015 0.00017 0.00032 0.00050 2.06818 A75 2.11323 -0.00014 -0.00032 -0.00005 -0.00038 2.11285 A76 2.10017 0.00008 0.00010 -0.00006 0.00004 2.10022 A77 2.06978 0.00006 0.00022 0.00011 0.00033 2.07012 A78 2.11420 -0.00027 -0.00034 -0.00032 -0.00066 2.11354 A79 2.09907 0.00027 0.00047 0.00040 0.00087 2.09994 A80 2.06991 -0.00000 -0.00014 -0.00007 -0.00021 2.06969 A81 2.11643 -0.00018 -0.00020 -0.00028 -0.00048 2.11595 A82 2.09499 0.00008 0.00027 0.00005 0.00031 2.09530 A83 2.07175 0.00010 -0.00005 0.00021 0.00016 2.07191 D1 -1.43269 -0.00016 -0.00491 -0.00021 -0.00518 -1.43788 D2 -1.60248 -0.00014 -0.00431 -0.00076 -0.00509 -1.60757 D3 1.57852 -0.00009 -0.00439 -0.00029 -0.00470 1.57381 D4 1.94365 0.00032 0.00265 0.00084 0.00349 1.94714 D5 -1.22796 0.00039 0.00373 0.00124 0.00497 -1.22299 D6 -0.01940 0.00013 0.00115 0.00072 0.00187 -0.01753 D7 3.10971 0.00013 0.00122 -0.00009 0.00112 3.11084 D8 -3.13211 0.00008 0.00012 0.00034 0.00046 -3.13165 D9 -0.00300 0.00007 0.00019 -0.00047 -0.00029 -0.00329 D10 -3.12124 -0.00011 -0.00227 0.00044 -0.00182 -3.12306 D11 0.02888 0.00005 0.00005 0.00047 0.00052 0.02940 D12 -0.00879 -0.00006 -0.00125 0.00082 -0.00042 -0.00921 D13 3.14133 0.00010 0.00107 0.00085 0.00192 -3.13994 D14 -3.12733 -0.00015 -0.00361 -0.00145 -0.00506 -3.13239 D15 0.00846 -0.00000 0.00158 0.00074 0.00232 0.01078 D16 -1.63238 0.00007 -0.00793 0.00120 -0.00674 -1.63912 D17 0.00198 -0.00015 -0.00354 -0.00224 -0.00578 -0.00381 D18 3.13777 -0.00001 0.00166 -0.00006 0.00160 3.13936 D19 1.49692 0.00007 -0.00786 0.00040 -0.00746 1.48946 D20 -3.08212 0.00003 -0.00104 0.00000 -0.00103 -3.08315 D21 -0.00208 -0.00007 -0.00223 -0.00129 -0.00351 -0.00559 D22 0.05358 0.00018 0.00424 0.00222 0.00647 0.06004 D23 3.13363 0.00008 0.00306 0.00093 0.00398 3.13760 D24 -1.56547 -0.00003 0.01012 -0.00130 0.00881 -1.55666 D25 1.51458 -0.00013 0.00893 -0.00260 0.00632 1.52090 D26 -1.51942 -0.00017 -0.00323 0.00042 -0.00282 -1.52224 D27 1.68565 -0.00007 -0.00199 0.00172 -0.00027 1.68538 D28 -0.00968 0.00008 0.00116 0.00164 0.00279 -0.00689 D29 3.13789 0.00004 0.00063 0.00045 0.00108 3.13896 D30 3.07053 -0.00003 -0.00008 0.00036 0.00028 3.07081 D31 -0.06509 -0.00008 -0.00061 -0.00082 -0.00143 -0.06652 D32 1.47399 -0.00017 -0.00156 -0.00080 -0.00233 1.47165 D33 1.17636 -0.00024 -0.00488 -0.00199 -0.00688 1.16947 D34 -1.98367 -0.00027 -0.00358 -0.00189 -0.00549 -1.98916 D35 -0.01030 -0.00018 0.00036 -0.00174 -0.00139 -0.01170 D36 3.13666 -0.00010 0.00154 -0.00065 0.00089 3.13754 D37 -3.13396 -0.00014 -0.00090 -0.00184 -0.00275 -3.13671 D38 0.01300 -0.00006 0.00028 -0.00075 -0.00047 0.01253 D39 -3.12843 0.00014 -0.00131 0.00074 -0.00056 -3.12899 D40 0.01613 0.00014 -0.00080 0.00215 0.00135 0.01748 D41 -0.00455 0.00011 -0.00006 0.00083 0.00077 -0.00378 D42 3.14001 0.00010 0.00045 0.00224 0.00269 -3.14049 D43 -0.01374 0.00000 -0.00030 0.00069 0.00039 -0.01335 D44 3.13651 -0.00011 -0.00158 -0.00137 -0.00295 3.13357 D45 3.13315 0.00008 0.00087 0.00178 0.00264 3.13579 D46 0.00022 -0.00003 -0.00042 -0.00028 -0.00070 -0.00048 D47 0.00548 0.00002 0.00009 -0.00068 -0.00058 0.00490 D48 -3.09589 0.00005 -0.00018 -0.00031 -0.00049 -3.09638 D49 3.13826 0.00013 0.00140 0.00142 0.00282 3.14108 D50 0.03689 0.00016 0.00113 0.00179 0.00291 0.03980 D51 0.00296 0.00002 0.00012 0.00076 0.00088 0.00384 D52 3.13680 -0.00006 -0.00104 -0.00099 -0.00203 3.13478 D53 3.10432 -0.00000 0.00040 0.00038 0.00079 3.10511 D54 -0.04502 -0.00009 -0.00075 -0.00137 -0.00212 -0.04714 D55 -1.63310 0.00001 0.00356 0.00156 0.00510 -1.62800 D56 1.55017 0.00002 0.00324 0.00193 0.00516 1.55533 D57 -0.00336 -0.00009 -0.00013 -0.00087 -0.00100 -0.00436 D58 3.13532 -0.00009 -0.00063 -0.00225 -0.00289 3.13243 D59 -3.13733 -0.00001 0.00100 0.00085 0.00185 -3.13547 D60 0.00135 -0.00000 0.00050 -0.00053 -0.00003 0.00132 D61 0.01539 -0.00002 0.00058 -0.00145 -0.00087 0.01451 D62 -3.13461 -0.00018 -0.00171 -0.00148 -0.00319 -3.13779 D63 -3.13207 0.00002 0.00110 -0.00029 0.00081 -3.13126 D64 0.00112 -0.00014 -0.00119 -0.00031 -0.00151 -0.00038 D65 -1.44932 -0.00002 -0.00177 0.00030 -0.00150 -1.45082 D66 1.99985 -0.00005 0.00075 -0.00143 -0.00069 1.99917 D67 -1.17010 0.00004 -0.00212 0.00237 0.00025 -1.16985 D68 -0.02742 0.00004 -0.00175 0.00199 0.00024 -0.02718 D69 3.11457 0.00002 -0.00306 0.00257 -0.00049 3.11408 D70 3.14135 -0.00003 0.00101 -0.00162 -0.00061 3.14075 D71 0.00016 -0.00005 -0.00030 -0.00103 -0.00134 -0.00118 D72 -3.12450 -0.00005 0.00322 -0.00364 -0.00042 -3.12492 D73 0.02376 -0.00005 0.00056 -0.00024 0.00032 0.02408 D74 -0.01051 0.00004 0.00042 0.00005 0.00047 -0.01004 D75 3.13775 0.00004 -0.00224 0.00346 0.00122 3.13897 D76 3.13941 0.00003 0.00042 0.00131 0.00173 3.14114 D77 0.00799 0.00000 0.00007 0.00121 0.00128 0.00927 D78 -0.00179 0.00001 -0.00087 0.00188 0.00101 -0.00078 D79 -3.13321 -0.00001 -0.00122 0.00179 0.00056 -3.13265 D80 -3.10360 0.00014 0.00086 0.00066 0.00152 -3.10208 D81 -0.00571 0.00006 0.00006 -0.00037 -0.00031 -0.00601 D82 0.04834 0.00011 0.00050 0.00056 0.00106 0.04940 D83 -3.13696 0.00003 -0.00030 -0.00047 -0.00077 -3.13772 D84 -1.54592 0.00015 0.00043 0.00041 0.00083 -1.54509 D85 1.64092 0.00021 0.00123 0.00144 0.00266 1.64358 D86 -0.00463 -0.00008 0.00005 -0.00062 -0.00056 -0.00519 D87 -3.14097 -0.00004 0.00052 -0.00123 -0.00071 3.14150 D88 3.09321 -0.00015 -0.00073 -0.00161 -0.00234 3.09087 D89 -0.04313 -0.00011 -0.00026 -0.00223 -0.00249 -0.04562 D90 1.47106 -0.00038 -0.00335 -0.00089 -0.00422 1.46684 D91 1.13821 -0.00011 0.00601 -0.00027 0.00573 1.14394 D92 -2.03966 -0.00005 0.00830 0.00064 0.00892 -2.03074 D93 -0.02759 0.00002 0.00069 0.00123 0.00192 -0.02567 D94 3.11832 0.00006 0.00127 0.00184 0.00311 3.12143 D95 -3.13385 -0.00004 -0.00154 0.00036 -0.00118 -3.13503 D96 0.01206 0.00000 -0.00096 0.00097 0.00001 0.01207 D97 -3.10766 0.00002 -0.00055 -0.00154 -0.00208 -3.10975 D98 0.03312 -0.00002 -0.00069 -0.00076 -0.00145 0.03167 D99 -0.00087 0.00007 0.00163 -0.00067 0.00095 0.00009 D100 3.13992 0.00003 0.00149 0.00010 0.00159 3.14151 D101 -0.01499 -0.00006 -0.00006 -0.00070 -0.00076 -0.01575 D102 3.13384 -0.00005 -0.00083 -0.00088 -0.00171 3.13213 D103 3.13087 -0.00002 0.00052 -0.00010 0.00041 3.13128 D104 -0.00349 -0.00001 -0.00026 -0.00028 -0.00054 -0.00403 D105 -3.09741 0.00010 0.00038 0.00059 0.00097 -3.09644 D106 0.00616 0.00004 0.00044 0.00011 0.00055 0.00671 D107 0.03682 0.00009 0.00116 0.00077 0.00193 0.03876 D108 3.14039 0.00003 0.00122 0.00029 0.00152 -3.14128 D109 3.10861 -0.00002 0.00028 -0.00029 -0.00001 3.10860 D110 -0.03974 -0.00006 -0.00064 -0.00089 -0.00153 -0.04127 D111 0.00504 0.00003 0.00022 0.00018 0.00040 0.00544 D112 3.13988 -0.00001 -0.00070 -0.00043 -0.00112 3.13876 D113 -0.00771 -0.00009 -0.00129 0.00011 -0.00118 -0.00888 D114 3.13468 -0.00005 -0.00115 -0.00065 -0.00180 3.13287 D115 3.14052 -0.00005 -0.00038 0.00071 0.00033 3.14084 D116 -0.00029 -0.00001 -0.00025 -0.00005 -0.00030 -0.00058 D117 0.01296 0.00003 -0.00030 0.00077 0.00047 0.01344 D118 -3.13521 0.00003 0.00232 -0.00259 -0.00026 -3.13547 D119 -3.13379 -0.00001 -0.00076 0.00138 0.00062 -3.13317 D120 0.00122 -0.00001 0.00186 -0.00198 -0.00011 0.00111 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.055486 0.001800 NO RMS Displacement 0.008760 0.001200 NO Predicted change in Energy=-1.737779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508386 -2.297918 -0.591626 2 16 0 4.254051 -1.436754 1.331722 3 6 0 3.721618 0.204478 0.906432 4 6 0 2.419002 0.621092 1.176852 5 9 0 1.545649 -0.219056 1.743426 6 6 0 2.004171 1.909571 0.882525 7 9 0 0.746715 2.260442 1.172316 8 6 0 2.871604 2.828874 0.294398 9 16 0 2.368903 4.505664 -0.002803 10 16 0 1.457824 4.350449 -1.913114 11 6 0 -0.185852 3.831478 -1.474728 12 6 0 -1.059201 4.670723 -0.780809 13 9 0 -0.663782 5.896343 -0.415547 14 6 0 -2.337812 4.258223 -0.448951 15 6 0 -2.804922 2.992659 -0.810800 16 6 0 -1.935164 2.157361 -1.513047 17 6 0 -0.650451 2.566828 -1.836623 18 9 0 0.143271 1.719832 -2.501813 19 9 0 -2.326968 0.930074 -1.878885 20 9 0 -3.127802 5.102511 0.225102 21 6 0 4.174664 2.410492 0.017844 22 6 0 4.592210 1.128107 0.325568 23 9 0 5.854878 0.777082 0.043757 24 9 0 5.050522 3.250590 -0.549616 25 16 0 -4.468585 2.488191 -0.444802 26 16 0 -4.210035 1.507790 1.418874 27 6 0 -3.690732 -0.109363 0.895333 28 6 0 -2.407456 -0.570536 1.191167 29 9 0 -1.542700 0.212235 1.845706 30 6 0 -2.000342 -1.842615 0.816864 31 9 0 -0.758447 -2.234271 1.125272 32 6 0 -2.855529 -2.699415 0.122908 33 16 0 -2.353590 -4.349780 -0.303678 34 16 0 -1.423303 -4.035922 -2.184805 35 6 0 0.215213 -3.549871 -1.694542 36 6 0 1.078358 -4.428940 -1.037654 37 9 0 0.670463 -5.667221 -0.733612 38 6 0 2.359379 -4.044540 -0.682962 39 6 0 2.841244 -2.768915 -0.986189 40 6 0 1.982292 -1.893866 -1.651875 41 6 0 0.693210 -2.274128 -1.994866 42 9 0 -0.089570 -1.390031 -2.623435 43 9 0 2.388469 -0.656841 -1.965704 44 9 0 3.137997 -4.926671 -0.045056 45 6 0 -4.138526 -2.235081 -0.175695 46 6 0 -4.548588 -0.971099 0.209347 47 9 0 -5.791683 -0.577233 -0.095792 48 9 0 -5.001322 -3.013683 -0.839524 49 17 0 2.873566 2.573067 4.175629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122630 0.000000 3 C 3.020790 1.777077 0.000000 4 C 4.001707 2.761543 1.394096 0.000000 5 F 4.307197 2.997954 2.369554 1.337759 0.000000 6 C 5.113431 4.057293 2.420235 1.385240 2.341462 7 F 6.167683 5.098635 3.625980 2.341802 2.666904 8 C 5.454182 4.602477 2.825697 2.420305 3.625978 9 S 7.156314 6.375506 4.599646 4.060049 5.103924 10 S 7.433239 7.199970 5.501243 4.937596 5.853065 11 C 7.770794 7.439299 5.838953 4.911489 5.455404 12 C 8.921647 8.366284 6.756505 5.685934 6.088263 13 F 9.691658 9.000686 7.305935 6.314077 6.851340 14 C 9.480178 8.891357 7.415295 6.204776 6.319321 15 C 9.028993 8.604603 7.301956 6.071612 5.980522 16 C 7.887830 7.701738 6.454984 5.343636 5.326165 17 C 7.199261 7.079634 5.676269 4.721066 5.039916 18 F 6.232604 6.446591 5.168849 4.463044 4.873192 19 F 7.668053 7.695433 6.698498 5.653073 5.425753 20 F 10.665119 9.923626 8.448047 7.194164 7.243310 21 C 4.759407 4.066188 2.421019 2.761812 4.099254 22 C 3.547664 2.775826 1.395859 2.388426 3.620318 23 F 3.416487 3.020360 2.371261 3.621254 4.738209 24 F 5.575089 5.113218 3.628340 4.101201 5.438807 25 S 10.174203 9.728598 8.609333 7.318106 6.948996 26 S 9.722982 8.962069 8.054337 6.692454 6.017909 27 C 8.615472 8.066721 7.419000 6.159681 5.305750 28 C 7.347861 6.719059 6.184438 4.971406 4.006939 29 F 6.989786 6.048609 5.347462 4.038517 3.119996 30 C 6.674929 6.288659 6.077783 5.072479 4.008555 31 F 5.539974 5.079743 5.105524 4.272229 3.122830 32 C 7.409386 7.321316 7.232245 6.321174 5.305528 33 S 7.167968 7.404132 7.688550 7.048346 6.038012 34 S 6.383088 7.166169 7.348943 6.910270 6.230099 35 C 4.605990 5.471357 5.758045 5.522546 4.968300 36 C 4.062669 4.965092 5.677575 5.674873 5.067138 37 F 5.109012 5.916464 6.817341 6.800745 6.048485 38 C 2.770787 3.801221 4.736668 5.023005 4.602591 39 C 1.776761 3.023803 3.632925 4.043412 3.953624 40 C 2.769212 3.777789 3.738080 3.810174 3.810999 41 C 4.065122 4.944388 4.871579 4.628223 4.350264 42 F 5.108199 5.874733 5.433928 4.977924 4.807764 43 F 3.012519 3.868033 3.281512 3.392596 3.828792 44 F 3.014472 3.914156 5.251156 5.726053 5.281655 45 C 8.657137 8.564168 8.300862 7.279305 6.329078 46 C 9.188622 8.886113 8.382375 7.212381 6.329193 47 F 10.454569 10.182992 9.597834 8.394698 7.572810 48 F 9.539828 9.636542 9.460159 8.505208 7.572608 49 Cl 7.008984 5.106096 4.125173 3.606868 3.933819 6 7 8 9 10 6 C 0.000000 7 F 1.337268 0.000000 8 C 1.394078 2.368334 0.000000 9 S 2.767045 3.008890 1.775573 0.000000 10 S 3.751264 3.793900 3.031018 2.122132 0.000000 11 C 3.747876 3.216314 3.671929 3.024544 1.778534 12 C 4.446897 3.589635 4.472103 3.519153 2.778507 13 F 4.969640 4.210770 4.734167 3.361774 3.022202 14 C 5.112907 4.016708 5.452854 4.734284 4.069291 15 C 5.212274 4.133160 5.785433 5.450735 4.607569 16 C 4.617199 3.796613 5.179074 5.130337 4.059809 17 C 3.856523 3.331615 4.124899 4.029700 2.762603 18 F 3.866871 3.762396 4.061105 4.354233 2.999126 19 F 5.229108 4.530699 5.945902 6.193200 5.101449 20 F 6.079821 4.897597 6.416159 5.533709 5.115225 21 C 2.389485 3.620243 1.396243 2.766034 3.856586 22 C 2.760223 4.097194 2.419518 4.056946 5.021908 23 F 4.100489 5.437585 3.629408 5.104558 5.994362 24 F 3.623481 4.740063 2.374424 3.010863 3.997036 25 S 6.632735 5.465006 7.385178 7.142605 6.383280 26 S 6.250236 5.019626 7.291043 7.368232 7.162923 27 C 6.042200 5.038217 7.215166 7.669701 7.367831 28 C 5.070369 4.238347 6.342606 7.071561 6.985201 29 F 4.048328 3.144842 5.360918 6.095175 6.344815 30 C 5.488108 4.950529 6.769907 7.750019 7.600376 31 F 4.986222 4.740272 6.285146 7.515291 7.583019 32 C 6.740657 6.219132 7.961874 8.900767 8.511814 33 S 7.718590 7.448858 8.899069 10.040486 9.633854 34 S 7.516979 7.458113 8.468654 9.596909 8.871636 35 C 6.296598 6.500854 7.190319 8.508349 8.000431 36 C 6.687371 7.052785 7.593811 9.086450 8.831086 37 F 7.861199 8.153908 8.836598 10.339553 10.117552 38 C 6.166714 6.767241 6.961425 8.577220 8.532404 39 C 5.106957 5.860088 5.742480 7.355927 7.311524 40 C 4.570535 5.173101 5.184895 6.619886 6.271744 41 C 5.244172 5.531386 6.002230 7.262358 6.669058 42 F 5.250036 5.332265 5.922961 6.904421 5.987662 43 F 3.853124 4.588362 4.182308 5.523117 5.093311 44 F 6.991436 7.671690 7.767540 9.463733 9.611325 45 C 7.485365 6.774396 8.660632 9.370921 8.815155 46 C 7.189581 6.277770 8.337042 8.825623 8.300643 47 F 8.241155 7.239554 9.316992 9.614554 8.952097 48 F 8.733888 8.056290 9.869357 10.562239 9.854115 49 Cl 3.469958 3.693389 3.889652 4.631296 6.498938 11 12 13 14 15 11 C 0.000000 12 C 1.395921 0.000000 13 F 2.369378 1.338625 0.000000 14 C 2.421830 1.383883 2.342421 0.000000 15 C 2.829124 2.421640 3.629337 1.396702 0.000000 16 C 2.421616 2.760520 4.098891 2.389151 1.395476 17 C 1.395048 2.389184 3.620126 2.762904 2.423921 18 F 2.371133 3.621540 4.737836 4.100420 3.629250 19 F 3.628479 4.099446 5.437957 3.622348 2.371393 20 F 3.627674 2.340386 2.666833 1.338378 2.372514 21 C 4.822974 5.756721 5.979092 6.785600 7.052673 22 C 5.777470 6.761112 7.135179 7.643475 7.712680 23 F 6.937258 7.977772 8.301248 8.915227 8.979487 24 F 5.349100 6.276857 6.298511 7.457408 7.864015 25 S 4.605102 4.062049 5.108120 2.770058 1.776574 26 S 5.474167 4.976998 5.932994 3.815608 3.024999 27 C 5.782007 5.708208 6.851960 4.765847 3.649396 28 C 5.605376 5.759972 6.887849 5.100172 4.106362 29 F 5.095609 5.197159 6.180198 4.718863 4.047342 30 C 6.382718 6.772139 7.949635 6.239903 5.164930 31 F 6.624287 7.169557 8.275867 6.864769 5.937780 32 C 7.234098 7.639531 8.887112 7.000270 5.768369 33 S 8.544204 9.125381 10.385134 8.609243 7.373757 34 S 7.995716 8.826633 10.117166 8.523049 7.293676 35 C 7.395504 8.368823 9.572848 8.308776 7.259952 36 C 8.368020 9.350882 10.489687 9.353266 8.379227 37 F 9.565971 10.481749 11.644629 10.375220 9.331547 38 C 8.314852 9.362269 10.393853 9.542235 8.729749 39 C 7.277855 8.402611 9.364697 8.745966 8.068809 40 C 6.124687 7.287199 8.319710 7.613049 6.892238 41 C 6.190454 7.264698 8.431624 7.365362 6.432572 42 F 5.347238 6.408448 7.635165 6.456450 5.465049 43 F 5.197422 6.455490 7.393473 6.985423 6.451664 44 F 9.476134 10.500847 11.477301 10.700930 9.930783 45 C 7.356239 7.585416 8.845985 6.743903 5.432414 46 C 6.703306 6.707189 7.914794 5.715478 4.448870 47 F 7.263851 7.099766 8.264672 5.952779 4.709151 48 F 8.393357 8.636774 9.918799 7.754188 6.395400 49 Cl 6.547532 6.665815 6.681009 7.168330 7.568735 16 17 18 19 20 16 C 0.000000 17 C 1.386669 0.000000 18 F 2.342858 1.337862 0.000000 19 F 1.339247 2.343386 2.667178 0.000000 20 F 3.621803 4.100936 5.438613 4.741026 0.000000 21 C 6.303785 5.171579 4.803937 6.932564 7.785624 22 C 6.859043 5.850682 5.304458 7.264561 8.683580 23 F 8.063099 7.004165 6.323856 8.406103 9.971498 24 F 7.136046 5.884301 5.498672 7.847235 8.421091 25 S 2.769263 4.064665 5.107924 3.011785 3.013493 26 S 3.767379 4.938670 5.862425 3.841212 3.939333 27 C 3.744377 4.885581 5.439315 3.261376 5.284859 28 C 3.870047 4.700812 5.038859 3.418118 5.799625 29 F 3.901124 4.460915 4.900640 3.873364 5.390149 30 C 4.629529 5.320374 5.319748 3.880921 7.060887 31 F 5.256599 5.642255 5.440935 4.636626 7.762250 32 C 5.206890 6.036178 5.950774 4.178486 7.807345 33 S 6.631783 7.286293 6.921438 5.509887 9.498675 34 S 6.250602 6.656939 5.973555 5.056809 9.603329 35 C 6.101603 6.179285 5.331663 5.154277 9.472302 36 C 7.258559 7.250372 6.389487 6.404916 10.494517 37 F 8.283773 8.411956 7.614001 7.336249 11.460065 38 C 7.589185 7.355284 6.437961 6.938218 10.705246 39 C 6.881850 6.433142 5.452066 6.417931 9.952693 40 C 5.637213 5.182977 4.142849 5.157120 8.864840 41 C 5.174804 5.026462 4.063391 4.404752 8.599023 42 F 4.150081 4.073131 3.120939 3.308050 7.713503 43 F 5.178652 4.432126 3.313141 4.976061 8.270370 44 F 8.836033 8.585719 7.692857 8.217679 11.828683 45 C 5.092825 6.163090 6.275823 4.025023 7.417713 46 C 4.425369 5.647866 6.050210 3.593156 6.237597 47 F 4.935520 6.272789 6.803611 4.177995 6.281618 48 F 6.049352 7.146075 7.185834 4.877054 8.397387 49 Cl 7.460411 6.968925 7.264348 8.148750 7.617163 21 22 23 24 25 21 C 0.000000 22 C 1.383311 0.000000 23 F 2.343463 1.340510 0.000000 24 F 1.339739 2.341139 2.667831 0.000000 25 S 8.655971 9.194634 10.475709 9.550164 0.000000 26 S 8.548739 8.878006 10.184663 9.626537 2.121632 27 C 8.305668 8.394230 9.624430 9.475584 3.024617 28 C 7.320350 7.254651 8.449780 8.558782 4.034906 29 F 6.392314 6.386452 7.634805 7.644589 4.357431 30 C 7.540428 7.247641 8.316549 8.804696 5.141974 31 F 6.865553 6.369823 7.346699 8.162908 6.207408 32 C 8.691709 8.376145 9.378885 9.917685 5.462189 33 S 9.403338 8.868333 9.684234 10.613528 7.158979 34 S 8.817322 8.315982 9.005744 9.883193 7.407119 35 C 7.357680 6.717322 7.317788 8.422430 7.743255 36 C 7.581492 6.714633 7.147535 8.659760 8.886324 37 F 8.837056 7.916971 8.307316 9.937108 9.643857 38 C 6.741946 5.723543 5.999556 7.776822 9.452745 39 C 5.441723 4.469157 4.766222 6.426970 9.020192 40 C 5.110964 4.455813 5.000605 6.090520 7.891341 41 C 6.173913 5.671139 6.333142 7.183135 7.192114 42 F 6.293173 6.079202 6.866349 7.228875 6.242021 43 F 4.066139 3.645880 4.255592 4.935569 7.695685 44 F 7.410304 6.237983 6.318396 8.413081 10.630149 45 C 9.525122 9.369527 10.439799 10.708454 4.742432 46 C 9.357722 9.379464 10.550624 10.513875 3.521505 47 F 10.405166 10.531427 11.725870 11.507023 3.356966 48 F 10.693712 10.514167 11.532873 11.847562 5.541681 49 Cl 4.359640 4.456974 5.402421 5.246533 8.675412 26 27 28 29 30 26 S 0.000000 27 C 1.777345 0.000000 28 C 2.760540 1.395348 0.000000 29 F 2.995884 2.370796 1.337518 0.000000 30 C 4.058370 2.422341 1.387093 2.343152 0.000000 31 F 5.099283 3.628554 2.343413 2.668235 1.338213 32 C 4.605951 2.828882 2.423648 3.628948 1.395359 33 S 6.381591 4.605075 4.064499 5.107777 2.768805 34 S 7.175313 5.481455 4.937068 5.857143 3.762126 35 C 7.406491 5.813859 4.907356 5.456836 3.759065 36 C 8.321441 6.718586 5.657368 6.060051 4.427946 37 F 8.940539 7.250053 6.257360 6.791096 4.915770 38 C 8.854563 7.387861 6.189004 6.304009 5.109317 39 C 8.590405 7.299319 6.092831 6.010479 5.248808 40 C 7.703614 6.469615 5.394810 5.393914 4.686008 41 C 7.070950 5.679648 4.761003 5.092278 3.917556 42 F 6.458782 5.195211 4.538210 4.965085 3.961255 43 F 7.725364 6.741065 5.742315 5.544027 5.330142 44 F 9.876181 8.409657 7.159344 7.203629 6.054490 45 C 4.069011 2.422044 2.763264 4.100455 2.389777 46 C 2.778932 1.396095 2.389324 3.621230 2.760828 47 F 3.023763 2.369646 3.620677 4.737776 4.099804 48 F 5.115682 3.628008 4.101318 5.438664 3.622278 49 Cl 7.675410 7.813181 6.832163 5.523177 7.384750 31 32 33 34 35 31 F 0.000000 32 C 2.370410 0.000000 33 S 3.010275 1.776970 0.000000 34 S 3.826825 3.027055 2.121928 0.000000 35 C 3.260393 3.668222 3.028714 1.778015 0.000000 36 C 3.587292 4.451250 3.510449 2.780059 1.396168 37 F 4.157208 4.687656 3.326468 3.025054 2.369348 38 C 4.033314 5.445554 4.738049 4.069925 2.421868 39 C 4.207361 5.804149 5.472774 4.607423 2.829787 40 C 3.916640 5.215676 5.162269 4.058386 2.422136 41 C 3.441533 4.154441 4.056037 2.760366 1.395060 42 F 3.900377 4.111863 4.389439 2.995326 2.370789 43 F 4.684603 6.002827 6.235965 5.098608 3.628525 44 F 4.878623 6.396189 5.527859 5.116387 3.627541 45 C 3.621802 1.396729 2.770258 3.827791 4.794852 46 C 4.098742 2.420950 4.061613 4.989240 5.741834 47 F 5.437852 3.629392 5.108406 5.950567 6.890237 48 F 4.740242 2.372650 3.013764 3.956890 5.313266 49 Cl 6.753274 8.777593 9.762847 10.129015 8.889101 36 37 38 39 40 36 C 0.000000 37 F 1.338716 0.000000 38 C 1.383685 2.342668 0.000000 39 C 2.422003 3.629912 1.396911 0.000000 40 C 2.760609 4.099062 2.388805 1.395223 0.000000 41 C 2.389101 3.619994 2.762530 2.424107 1.387074 42 F 3.621287 4.737450 4.099903 3.629265 2.343158 43 F 4.099561 5.438152 3.622538 2.371774 1.339290 44 F 2.339893 2.666692 1.338404 2.372700 3.621523 45 C 5.724671 5.934411 6.764187 7.046919 6.305549 46 C 6.721175 7.083871 7.613295 7.698770 6.853323 47 F 7.932226 8.250704 8.877319 8.951184 8.036765 48 F 6.245376 6.262718 7.434185 7.847755 7.119323 49 Cl 8.912306 9.841578 8.225754 7.428471 7.396463 41 42 43 44 45 41 C 0.000000 42 F 1.337711 0.000000 43 F 2.343155 2.666619 0.000000 44 F 4.100576 5.438111 4.741533 0.000000 45 C 5.163000 4.806202 6.949578 7.759479 0.000000 46 C 5.833770 5.299339 7.276838 8.648403 1.383496 47 F 6.967048 6.289969 8.391531 9.932742 2.342599 48 F 5.857426 5.472101 7.837857 8.398763 1.338396 49 Cl 8.143971 8.409138 6.955832 8.609889 9.551008 46 47 48 49 46 C 0.000000 47 F 1.339225 0.000000 48 F 2.340352 2.667225 0.000000 49 Cl 9.131313 10.161494 10.880138 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.067282 4.587060 -0.495675 2 16 0 -2.561246 3.675496 1.356515 3 6 0 -3.032502 2.046929 0.823891 4 6 0 -2.246649 0.940313 1.142226 5 9 0 -1.114278 1.094311 1.837655 6 6 0 -2.623352 -0.337698 0.763182 7 9 0 -1.838167 -1.365264 1.103591 8 6 0 -3.794341 -0.558688 0.039719 9 16 0 -4.323707 -2.203062 -0.370723 10 16 0 -3.294840 -2.544426 -2.195099 11 6 0 -1.710528 -3.095957 -1.604376 12 6 0 -1.560891 -4.309557 -0.931043 13 9 0 -2.627015 -5.086205 -0.702759 14 6 0 -0.322416 -4.731146 -0.479848 15 6 0 0.824456 -3.963978 -0.696446 16 6 0 0.676326 -2.755398 -1.378167 17 6 0 -0.566211 -2.328065 -1.821268 18 9 0 -0.649926 -1.155551 -2.460077 19 9 0 1.740547 -1.975270 -1.607116 20 9 0 -0.241097 -5.899582 0.167761 21 6 0 -4.578886 0.549829 -0.284586 22 6 0 -4.209311 1.824028 0.107053 23 9 0 -4.999470 2.854491 -0.225757 24 9 0 -5.713162 0.397361 -0.981058 25 16 0 2.424218 -4.536518 -0.177624 26 16 0 2.584122 -3.652092 1.744236 27 6 0 3.152198 -2.019060 1.332594 28 6 0 2.347993 -0.906443 1.582264 29 9 0 1.126894 -1.059630 2.106101 30 6 0 2.792009 0.376071 1.295843 31 9 0 1.979866 1.407710 1.554604 32 6 0 4.052246 0.596249 0.738750 33 16 0 4.643325 2.242884 0.427559 34 16 0 3.907273 2.593199 -1.531544 35 6 0 2.248182 3.137451 -1.196063 36 6 0 1.987305 4.332349 -0.522679 37 9 0 3.000240 5.089664 -0.083819 38 6 0 0.690679 4.755241 -0.289211 39 6 0 -0.403795 4.010704 -0.735476 40 6 0 -0.143065 2.821808 -1.417527 41 6 0 1.156467 2.390467 -1.639196 42 9 0 1.346376 1.237393 -2.290214 43 9 0 -1.152851 2.064838 -1.865889 44 9 0 0.502020 5.903982 0.371188 45 6 0 4.854691 -0.518679 0.486028 46 6 0 4.416603 -1.796698 0.784035 47 9 0 5.228098 -2.830939 0.528408 48 9 0 6.072777 -0.367426 -0.047540 49 17 0 -4.057691 -0.479414 3.919635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512352 0.0489622 0.0306297 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9781.1053673921 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9780.9299515324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.87D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999693 -0.000621 -0.000009 0.024781 Ang= -2.84 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81557388. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 5205. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3982 2289. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 5205. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2986 66. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91725831 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000333057 0.000025192 -0.000139525 2 16 -0.000073664 -0.000025601 0.000142462 3 6 -0.000045669 0.000485716 -0.000034432 4 6 -0.000085282 -0.000507714 0.000357345 5 9 -0.000000256 0.000221708 0.000104673 6 6 0.000555361 0.000467758 -0.000043232 7 9 -0.000302177 -0.000005857 -0.000119128 8 6 -0.000247770 -0.000605550 -0.000017077 9 16 -0.000109646 0.000301836 0.000030849 10 16 0.000057614 0.000011472 -0.000092913 11 6 -0.000144595 0.000009054 0.000157132 12 6 0.000327549 -0.000181895 -0.000158845 13 9 0.000017799 0.000025784 0.000063274 14 6 -0.000552743 0.000079213 0.000124554 15 6 0.000674938 0.000193600 -0.000082789 16 6 -0.000175139 -0.000066837 -0.000076865 17 6 -0.000032307 0.000034188 0.000059668 18 9 0.000083848 -0.000041232 0.000085425 19 9 -0.000021886 0.000091241 0.000024404 20 9 0.000162024 -0.000125968 -0.000038990 21 6 0.000195327 0.000001122 -0.000061532 22 6 0.000518133 -0.000023696 -0.000076247 23 9 -0.000391811 -0.000017941 -0.000000569 24 9 -0.000168743 -0.000077653 0.000131819 25 16 -0.000241207 -0.000056990 -0.000194006 26 16 -0.000130803 0.000242180 0.000222503 27 6 0.000013369 -0.000616530 -0.000122934 28 6 0.000286509 0.000150191 0.000208903 29 9 -0.000165229 -0.000193024 -0.000191384 30 6 -0.000196793 0.000059992 -0.000038730 31 9 0.000065166 -0.000111507 -0.000086764 32 6 0.000025877 0.000358445 0.000136170 33 16 -0.000003005 -0.000008130 -0.000115144 34 16 -0.000080968 -0.000127860 0.000030999 35 6 0.000253856 -0.000083879 0.000055566 36 6 -0.000251350 0.000161255 -0.000173215 37 9 -0.000002200 -0.000054639 0.000021504 38 6 0.000419858 -0.000044545 0.000173522 39 6 -0.000626018 -0.000304612 -0.000031550 40 6 0.000175806 0.000362681 -0.000077978 41 6 0.000040498 0.000009379 0.000121741 42 9 -0.000096773 0.000107190 -0.000061410 43 9 -0.000050297 -0.000242674 0.000060643 44 9 -0.000099743 0.000147250 -0.000059317 45 6 0.000135072 -0.000582027 -0.000296399 46 6 -0.000409463 0.000618834 0.000093803 47 9 0.000264910 -0.000116515 0.000096455 48 9 0.000084780 0.000137302 0.000052109 49 17 0.000014186 -0.000079710 -0.000164548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674938 RMS 0.000221214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547941 RMS 0.000128220 Search for a local minimum. Step number 21 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.78D-05 DEPred=-1.74D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 8.9768D-01 1.1506D-01 Trust test= 2.75D+00 RLast= 3.84D-02 DXMaxT set to 5.34D-01 ITU= 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00307 0.00361 0.00594 0.00866 0.01220 Eigenvalues --- 0.01279 0.01413 0.01546 0.01649 0.01700 Eigenvalues --- 0.01908 0.01959 0.02051 0.02074 0.02112 Eigenvalues --- 0.02146 0.02181 0.02220 0.02275 0.02316 Eigenvalues --- 0.02328 0.02335 0.02347 0.02350 0.02371 Eigenvalues --- 0.02385 0.02410 0.02415 0.02426 0.02432 Eigenvalues --- 0.02442 0.02447 0.02457 0.02500 0.02506 Eigenvalues --- 0.02569 0.02588 0.02632 0.02702 0.02975 Eigenvalues --- 0.03067 0.03475 0.04257 0.05425 0.09319 Eigenvalues --- 0.10127 0.12264 0.12745 0.13653 0.17385 Eigenvalues --- 0.17470 0.20305 0.22033 0.24106 0.24628 Eigenvalues --- 0.24722 0.24945 0.24963 0.24985 0.24992 Eigenvalues --- 0.24994 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25026 0.25055 0.25070 0.25128 Eigenvalues --- 0.25187 0.25326 0.25356 0.25572 0.26086 Eigenvalues --- 0.26457 0.27384 0.27441 0.28053 0.28199 Eigenvalues --- 0.28900 0.29086 0.29200 0.29402 0.29798 Eigenvalues --- 0.29954 0.30120 0.30679 0.30964 0.31432 Eigenvalues --- 0.39598 0.43126 0.43578 0.44084 0.44319 Eigenvalues --- 0.44593 0.44952 0.45206 0.46171 0.47027 Eigenvalues --- 0.47471 0.48095 0.48365 0.48389 0.48951 Eigenvalues --- 0.49192 0.49339 0.49901 0.50232 0.50296 Eigenvalues --- 0.50430 0.50815 0.51091 0.52272 0.52888 Eigenvalues --- 0.53863 0.54028 0.54699 0.54815 0.55267 Eigenvalues --- 0.55690 0.56478 0.56537 0.56817 0.56980 Eigenvalues --- 0.57038 0.57131 0.57891 0.58454 0.59650 Eigenvalues --- 0.60311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.42243738D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11499 -0.59378 -2.00000 1.53832 1.15341 RFO-DIIS coefs: 0.67583 -0.76615 -0.76161 0.74909 -0.11010 Iteration 1 RMS(Cart)= 0.02811622 RMS(Int)= 0.00012729 Iteration 2 RMS(Cart)= 0.00023727 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01119 0.00021 0.00069 -0.00016 0.00054 4.01173 R2 3.35759 0.00031 0.00178 0.00031 0.00208 3.35968 R3 3.35819 0.00004 0.00016 0.00047 0.00064 3.35882 R4 2.63446 -0.00001 -0.00085 0.00088 0.00004 2.63450 R5 2.63779 -0.00000 0.00066 -0.00069 -0.00003 2.63776 R6 2.52800 -0.00010 -0.00031 0.00018 -0.00013 2.52787 R7 2.61773 0.00007 0.00066 -0.00032 0.00035 2.61807 R8 2.52707 0.00025 0.00064 0.00022 0.00085 2.52792 R9 2.63442 -0.00042 -0.00020 -0.00158 -0.00177 2.63265 R10 6.55727 -0.00017 -0.00595 -0.01191 -0.01786 6.53941 R11 3.35535 0.00018 0.00094 0.00011 0.00106 3.35640 R12 2.63852 0.00002 0.00030 -0.00008 0.00022 2.63874 R13 4.01025 -0.00007 0.00296 -0.00406 -0.00110 4.00915 R14 3.36094 0.00004 -0.00031 0.00048 0.00018 3.36112 R15 2.63791 -0.00018 -0.00029 -0.00036 -0.00065 2.63726 R16 2.63626 -0.00002 0.00019 -0.00026 -0.00007 2.63619 R17 2.52964 0.00004 0.00011 0.00001 0.00012 2.52975 R18 2.61516 0.00019 0.00007 0.00056 0.00063 2.61579 R19 2.63938 -0.00012 -0.00036 -0.00027 -0.00062 2.63876 R20 2.52917 -0.00019 -0.00049 -0.00023 -0.00073 2.52844 R21 2.63707 -0.00016 -0.00038 -0.00001 -0.00039 2.63668 R22 3.35724 0.00030 0.00025 0.00170 0.00195 3.35919 R23 2.62043 -0.00003 0.00006 0.00003 0.00009 2.62051 R24 2.53081 -0.00008 -0.00048 0.00013 -0.00035 2.53046 R25 2.52819 0.00003 0.00034 -0.00026 0.00008 2.52827 R26 2.61408 -0.00011 -0.00039 0.00005 -0.00035 2.61373 R27 2.53174 -0.00021 -0.00038 -0.00020 -0.00058 2.53116 R28 2.53320 -0.00036 -0.00038 -0.00100 -0.00138 2.53181 R29 4.00930 0.00018 0.00122 -0.00062 0.00060 4.00990 R30 3.35869 0.00032 0.00113 0.00075 0.00188 3.36057 R31 2.63683 0.00007 0.00041 -0.00024 0.00017 2.63700 R32 2.63824 -0.00014 -0.00033 -0.00040 -0.00073 2.63751 R33 2.52754 -0.00031 -0.00033 -0.00052 -0.00085 2.52669 R34 2.62123 -0.00012 -0.00002 -0.00031 -0.00034 2.62089 R35 2.52886 0.00008 0.00025 0.00018 0.00043 2.52929 R36 2.63685 -0.00022 -0.00014 -0.00035 -0.00050 2.63635 R37 3.35799 -0.00000 -0.00030 0.00102 0.00071 3.35870 R38 2.63943 -0.00014 -0.00035 -0.00020 -0.00055 2.63889 R39 4.00986 -0.00013 0.00156 -0.00212 -0.00055 4.00931 R40 3.35996 0.00010 0.00021 0.00032 0.00053 3.36050 R41 2.63837 -0.00015 -0.00054 -0.00012 -0.00066 2.63771 R42 2.63628 0.00009 0.00031 -0.00009 0.00022 2.63650 R43 2.52981 0.00006 0.00010 0.00003 0.00012 2.52993 R44 2.61479 0.00012 0.00053 -0.00006 0.00047 2.61526 R45 2.63978 -0.00020 -0.00080 -0.00001 -0.00082 2.63896 R46 2.52922 -0.00018 -0.00048 -0.00021 -0.00070 2.52852 R47 2.63659 -0.00000 0.00004 0.00007 0.00012 2.63671 R48 2.62119 0.00001 -0.00006 0.00011 0.00005 2.62124 R49 2.53089 -0.00025 -0.00070 -0.00011 -0.00081 2.53008 R50 2.52791 0.00016 0.00033 0.00001 0.00034 2.52825 R51 2.61443 0.00033 0.00044 0.00077 0.00121 2.61564 R52 2.52920 -0.00016 -0.00036 -0.00019 -0.00055 2.52865 R53 2.53077 -0.00031 -0.00074 -0.00028 -0.00103 2.52974 A1 1.76842 0.00055 0.00064 0.00124 0.00189 1.77031 A2 1.76577 -0.00030 0.00120 -0.00225 -0.00105 1.76472 A3 2.10543 -0.00003 -0.00090 0.00002 -0.00086 2.10457 A4 2.12214 -0.00018 -0.00028 -0.00031 -0.00060 2.12154 A5 2.05528 0.00021 0.00131 0.00024 0.00155 2.05682 A6 2.09958 0.00032 0.00160 0.00007 0.00168 2.10125 A7 2.11363 -0.00026 -0.00085 -0.00056 -0.00141 2.11223 A8 2.06990 -0.00007 -0.00071 0.00042 -0.00029 2.06961 A9 2.07100 -0.00007 -0.00081 0.00051 -0.00034 2.07065 A10 2.11376 0.00009 0.00009 0.00015 0.00022 2.11398 A11 1.47182 -0.00012 0.00974 -0.00554 0.00420 1.47602 A12 2.09843 -0.00002 0.00080 -0.00066 0.00010 2.09853 A13 1.55056 0.00016 -0.01087 0.00670 -0.00416 1.54640 A14 1.68946 -0.00002 0.00589 -0.00163 0.00425 1.69371 A15 2.11437 -0.00018 -0.00150 0.00077 -0.00073 2.11364 A16 2.05631 0.00013 0.00025 0.00072 0.00097 2.05728 A17 2.11070 0.00005 0.00128 -0.00171 -0.00045 2.11025 A18 1.77537 -0.00019 0.00053 -0.00372 -0.00320 1.77218 A19 1.76831 0.00016 -0.00155 0.00047 -0.00108 1.76722 A20 2.12387 0.00002 -0.00051 0.00023 -0.00028 2.12359 A21 2.10408 -0.00005 0.00026 -0.00037 -0.00011 2.10396 A22 2.05512 0.00003 0.00031 0.00005 0.00035 2.05547 A23 2.09589 0.00001 0.00020 -0.00021 -0.00001 2.09588 A24 2.11537 0.00002 0.00005 0.00018 0.00023 2.11560 A25 2.07191 -0.00003 -0.00028 0.00006 -0.00022 2.07169 A26 2.11409 -0.00015 -0.00074 -0.00031 -0.00105 2.11304 A27 2.06928 0.00003 0.00040 -0.00024 0.00016 2.06944 A28 2.09980 0.00012 0.00036 0.00053 0.00089 2.10069 A29 2.05364 0.00017 0.00118 0.00005 0.00123 2.05488 A30 2.11426 -0.00002 -0.00071 0.00022 -0.00048 2.11378 A31 2.11456 -0.00015 -0.00050 -0.00038 -0.00089 2.11367 A32 2.11545 -0.00006 -0.00069 0.00013 -0.00056 2.11489 A33 2.09863 -0.00003 0.00023 -0.00016 0.00007 2.09869 A34 2.06906 0.00009 0.00044 0.00005 0.00049 2.06955 A35 2.11262 -0.00001 -0.00010 -0.00011 -0.00021 2.11241 A36 2.10055 -0.00003 0.00029 -0.00056 -0.00027 2.10028 A37 2.07001 0.00004 -0.00020 0.00068 0.00048 2.07049 A38 2.11230 -0.00006 0.00014 -0.00050 -0.00036 2.11194 A39 2.10148 -0.00005 -0.00111 0.00095 -0.00016 2.10131 A40 2.06940 0.00011 0.00097 -0.00044 0.00053 2.06993 A41 2.11499 -0.00013 -0.00092 -0.00002 -0.00094 2.11405 A42 2.09635 -0.00004 -0.00064 0.00068 0.00004 2.09639 A43 2.07180 0.00016 0.00149 -0.00061 0.00089 2.07268 A44 1.77018 0.00019 0.00042 0.00108 0.00149 1.77167 A45 1.76941 -0.00033 -0.00188 0.00120 -0.00068 1.76873 A46 2.10247 0.00007 0.00142 -0.00125 0.00015 2.10263 A47 2.12565 -0.00019 -0.00243 0.00120 -0.00123 2.12442 A48 2.05475 0.00012 0.00101 0.00015 0.00116 2.05592 A49 2.10010 0.00010 0.00066 0.00020 0.00086 2.10096 A50 2.11276 -0.00011 -0.00095 0.00003 -0.00092 2.11184 A51 2.07032 0.00001 0.00029 -0.00023 0.00006 2.07038 A52 2.06985 0.00013 0.00040 0.00001 0.00040 2.07025 A53 2.11466 0.00004 -0.00000 0.00017 0.00016 2.11482 A54 2.09864 -0.00018 -0.00040 -0.00019 -0.00059 2.09806 A55 2.11362 -0.00020 -0.00054 0.00073 0.00018 2.11381 A56 2.05462 0.00017 0.00089 -0.00011 0.00078 2.05540 A57 2.11403 0.00003 -0.00026 -0.00070 -0.00095 2.11307 A58 1.77143 -0.00001 -0.00242 0.00271 0.00029 1.77171 A59 1.77216 -0.00015 -0.00269 0.00265 -0.00004 1.77212 A60 2.12625 -0.00007 -0.00225 0.00175 -0.00050 2.12576 A61 2.10178 0.00000 0.00190 -0.00197 -0.00007 2.10171 A62 2.05470 0.00007 0.00045 0.00020 0.00065 2.05535 A63 2.09541 0.00002 0.00035 -0.00014 0.00020 2.09562 A64 2.11536 0.00001 0.00026 -0.00028 -0.00002 2.11534 A65 2.07240 -0.00003 -0.00061 0.00042 -0.00019 2.07221 A66 2.11461 -0.00012 -0.00091 0.00000 -0.00090 2.11371 A67 2.06879 0.00009 0.00044 0.00007 0.00051 2.06930 A68 2.09977 0.00003 0.00047 -0.00008 0.00039 2.10016 A69 2.11476 -0.00009 -0.00116 -0.00007 -0.00124 2.11352 A70 2.11455 -0.00010 0.00020 -0.00058 -0.00037 2.11418 A71 2.05322 0.00019 0.00099 0.00043 0.00142 2.05463 A72 2.11553 -0.00009 -0.00020 -0.00064 -0.00084 2.11468 A73 2.09946 0.00002 -0.00057 0.00098 0.00042 2.09987 A74 2.06818 0.00007 0.00076 -0.00033 0.00043 2.06860 A75 2.11285 -0.00007 -0.00059 0.00027 -0.00031 2.11254 A76 2.10022 0.00003 0.00005 -0.00009 -0.00004 2.10017 A77 2.07012 0.00004 0.00054 -0.00018 0.00036 2.07047 A78 2.11354 -0.00014 -0.00064 0.00003 -0.00061 2.11293 A79 2.09994 0.00012 0.00050 0.00035 0.00085 2.10080 A80 2.06969 0.00002 0.00014 -0.00038 -0.00025 2.06945 A81 2.11595 -0.00009 -0.00030 -0.00031 -0.00062 2.11533 A82 2.09530 0.00006 0.00009 0.00040 0.00049 2.09579 A83 2.07191 0.00003 0.00021 -0.00010 0.00011 2.07202 D1 -1.43788 0.00000 -0.01372 0.00491 -0.00884 -1.44671 D2 -1.60757 -0.00015 -0.01428 0.00040 -0.01389 -1.62145 D3 1.57381 -0.00006 -0.01524 0.00703 -0.00822 1.56560 D4 1.94714 0.00028 0.00304 0.02005 0.02309 1.97023 D5 -1.22299 0.00037 0.00918 0.01807 0.02724 -1.19574 D6 -0.01753 0.00016 0.00467 0.00183 0.00650 -0.01103 D7 3.11084 0.00016 0.00894 -0.00409 0.00484 3.11568 D8 -3.13165 0.00007 -0.00122 0.00375 0.00253 -3.12912 D9 -0.00329 0.00007 0.00304 -0.00217 0.00087 -0.00241 D10 -3.12306 -0.00010 -0.00828 0.00541 -0.00287 -3.12592 D11 0.02940 -0.00002 -0.00120 -0.00084 -0.00204 0.02736 D12 -0.00921 -0.00002 -0.00234 0.00348 0.00114 -0.00807 D13 -3.13994 0.00007 0.00474 -0.00277 0.00197 -3.13797 D14 -3.13239 -0.00009 -0.00794 0.00226 -0.00568 -3.13807 D15 0.01078 -0.00007 -0.00218 0.00158 -0.00061 0.01017 D16 -1.63912 0.00003 -0.01488 0.00681 -0.00808 -1.64720 D17 -0.00381 -0.00009 -0.00374 -0.00356 -0.00729 -0.01110 D18 3.13936 -0.00007 0.00202 -0.00424 -0.00222 3.13715 D19 1.48946 0.00004 -0.01068 0.00098 -0.00969 1.47977 D20 -3.08315 0.00006 0.00013 0.00178 0.00190 -3.08125 D21 -0.00559 0.00001 0.00051 -0.00214 -0.00163 -0.00722 D22 0.06004 0.00008 0.00598 0.00109 0.00706 0.06711 D23 3.13760 0.00003 0.00636 -0.00283 0.00353 3.14113 D24 -1.55666 -0.00009 0.01507 -0.00568 0.00940 -1.54726 D25 1.52090 -0.00014 0.01546 -0.00960 0.00586 1.52676 D26 -1.52224 -0.00018 -0.00604 -0.00522 -0.01125 -1.53350 D27 1.68538 -0.00013 -0.00639 -0.00127 -0.00766 1.67771 D28 -0.00689 0.00004 0.00018 0.00345 0.00363 -0.00326 D29 3.13896 0.00001 0.00076 0.00032 0.00109 3.14006 D30 3.07081 -0.00002 0.00046 -0.00037 0.00009 3.07090 D31 -0.06652 -0.00004 0.00104 -0.00349 -0.00245 -0.06897 D32 1.47165 -0.00023 -0.00850 -0.00865 -0.01713 1.45452 D33 1.16947 -0.00012 -0.00534 -0.00086 -0.00619 1.16329 D34 -1.98916 -0.00020 -0.00097 -0.00791 -0.00887 -1.99803 D35 -0.01170 -0.00012 -0.00103 -0.00322 -0.00425 -0.01594 D36 3.13754 -0.00013 0.00304 -0.00851 -0.00546 3.13208 D37 -3.13671 -0.00005 -0.00528 0.00365 -0.00163 -3.13834 D38 0.01253 -0.00006 -0.00121 -0.00164 -0.00285 0.00968 D39 -3.12899 0.00018 -0.00301 0.01004 0.00702 -3.12197 D40 0.01748 0.00013 -0.00106 0.00740 0.00634 0.02383 D41 -0.00378 0.00011 0.00118 0.00326 0.00444 0.00065 D42 -3.14049 0.00006 0.00314 0.00062 0.00376 -3.13674 D43 -0.01335 -0.00003 0.00077 -0.00086 -0.00009 -0.01344 D44 3.13357 -0.00001 -0.00375 0.00376 0.00001 3.13357 D45 3.13579 -0.00004 0.00479 -0.00608 -0.00129 3.13450 D46 -0.00048 -0.00002 0.00027 -0.00146 -0.00119 -0.00168 D47 0.00490 0.00006 -0.00025 0.00175 0.00149 0.00639 D48 -3.09638 0.00010 0.00037 0.00466 0.00503 -3.09135 D49 3.14108 0.00004 0.00435 -0.00296 0.00139 -3.14072 D50 0.03980 0.00008 0.00497 -0.00004 0.00493 0.04473 D51 0.00384 -0.00001 0.00022 -0.00012 0.00009 0.00394 D52 3.13478 -0.00001 -0.00277 0.00258 -0.00019 3.13459 D53 3.10511 -0.00005 -0.00041 -0.00303 -0.00343 3.10167 D54 -0.04714 -0.00005 -0.00339 -0.00032 -0.00372 -0.05086 D55 -1.62800 -0.00013 0.01050 -0.01065 -0.00014 -1.62814 D56 1.55533 -0.00009 0.01111 -0.00765 0.00347 1.55879 D57 -0.00436 -0.00008 -0.00071 -0.00243 -0.00313 -0.00750 D58 3.13243 -0.00003 -0.00263 0.00016 -0.00246 3.12997 D59 -3.13547 -0.00007 0.00223 -0.00508 -0.00285 -3.13832 D60 0.00132 -0.00003 0.00031 -0.00249 -0.00218 -0.00086 D61 0.01451 -0.00004 0.00076 -0.00423 -0.00346 0.01105 D62 -3.13779 -0.00013 -0.00624 0.00195 -0.00429 3.14110 D63 -3.13126 -0.00001 0.00018 -0.00116 -0.00097 -3.13224 D64 -0.00038 -0.00010 -0.00682 0.00502 -0.00180 -0.00218 D65 -1.45082 -0.00013 -0.01094 0.00353 -0.00739 -1.45821 D66 1.99917 -0.00007 0.01787 -0.01431 0.00357 2.00273 D67 -1.16985 0.00002 0.01772 -0.01002 0.00770 -1.16215 D68 -0.02718 0.00003 0.00219 -0.00183 0.00037 -0.02681 D69 3.11408 0.00007 -0.00102 0.00414 0.00313 3.11721 D70 3.14075 -0.00005 0.00239 -0.00596 -0.00357 3.13718 D71 -0.00118 -0.00001 -0.00082 0.00001 -0.00081 -0.00198 D72 -3.12492 -0.00010 0.00062 -0.00632 -0.00570 -3.13062 D73 0.02408 -0.00009 -0.00039 -0.00272 -0.00311 0.02097 D74 -0.01004 -0.00001 0.00049 -0.00217 -0.00169 -0.01172 D75 3.13897 0.00000 -0.00053 0.00143 0.00090 3.13987 D76 3.14114 -0.00003 0.00047 -0.00028 0.00019 3.14133 D77 0.00927 0.00001 0.00099 0.00135 0.00234 0.01161 D78 -0.00078 0.00001 -0.00269 0.00559 0.00291 0.00213 D79 -3.13265 0.00006 -0.00217 0.00722 0.00505 -3.12760 D80 -3.10208 0.00000 -0.00301 0.00136 -0.00165 -3.10373 D81 -0.00601 0.00001 -0.00078 -0.00054 -0.00132 -0.00733 D82 0.04940 0.00005 -0.00248 0.00301 0.00052 0.04992 D83 -3.13772 0.00005 -0.00026 0.00111 0.00085 -3.13687 D84 -1.54509 0.00011 -0.01670 0.02057 0.00388 -1.54121 D85 1.64358 0.00010 -0.01902 0.02251 0.00349 1.64707 D86 -0.00519 -0.00003 0.00045 -0.00163 -0.00118 -0.00637 D87 3.14150 -0.00001 -0.00022 -0.00081 -0.00103 3.14047 D88 3.09087 -0.00003 0.00266 -0.00348 -0.00082 3.09005 D89 -0.04562 -0.00002 0.00199 -0.00266 -0.00067 -0.04629 D90 1.46684 -0.00027 -0.01124 -0.00357 -0.01482 1.45201 D91 1.14394 -0.00006 0.02033 -0.01542 0.00490 1.14884 D92 -2.03074 -0.00005 0.02383 -0.01587 0.00795 -2.02279 D93 -0.02567 -0.00001 0.00006 0.00150 0.00156 -0.02411 D94 3.12143 -0.00002 0.00045 0.00167 0.00213 3.12356 D95 -3.13503 -0.00003 -0.00338 0.00198 -0.00140 -3.13643 D96 0.01207 -0.00004 -0.00298 0.00215 -0.00083 0.01123 D97 -3.10975 0.00006 0.00078 -0.00177 -0.00099 -3.11073 D98 0.03167 0.00000 -0.00058 -0.00001 -0.00059 0.03108 D99 0.00009 0.00008 0.00409 -0.00217 0.00193 0.00201 D100 3.14151 0.00002 0.00273 -0.00041 0.00232 -3.13936 D101 -0.01575 -0.00003 0.00006 -0.00082 -0.00076 -0.01651 D102 3.13213 0.00002 -0.00052 0.00060 0.00007 3.13220 D103 3.13128 -0.00004 0.00045 -0.00066 -0.00020 3.13108 D104 -0.00403 0.00001 -0.00014 0.00077 0.00063 -0.00340 D105 -3.09644 0.00015 0.00089 0.00590 0.00678 -3.08966 D106 0.00671 0.00005 0.00180 -0.00053 0.00127 0.00798 D107 0.03876 0.00010 0.00148 0.00445 0.00594 0.04469 D108 -3.14128 0.00000 0.00239 -0.00198 0.00042 -3.14086 D109 3.10860 -0.00011 0.00019 -0.00591 -0.00572 3.10288 D110 -0.04127 -0.00008 -0.00058 -0.00505 -0.00564 -0.04691 D111 0.00544 -0.00002 -0.00069 0.00051 -0.00018 0.00526 D112 3.13876 0.00001 -0.00147 0.00137 -0.00009 3.13866 D113 -0.00888 -0.00005 -0.00231 0.00087 -0.00144 -0.01032 D114 3.13287 0.00001 -0.00097 -0.00085 -0.00183 3.13105 D115 3.14084 -0.00008 -0.00154 0.00002 -0.00152 3.13932 D116 -0.00058 -0.00002 -0.00020 -0.00171 -0.00191 -0.00250 D117 0.01344 0.00003 -0.00032 0.00304 0.00272 0.01615 D118 -3.13547 0.00002 0.00068 -0.00052 0.00016 -3.13531 D119 -3.13317 0.00002 0.00034 0.00224 0.00257 -3.13060 D120 0.00111 0.00000 0.00134 -0.00132 0.00002 0.00113 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.149570 0.001800 NO RMS Displacement 0.028101 0.001200 NO Predicted change in Energy=-3.156302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.484043 -2.286380 -0.566849 2 16 0 4.221546 -1.420345 1.353528 3 6 0 3.703838 0.223793 0.919953 4 6 0 2.410098 0.658285 1.204579 5 9 0 1.535708 -0.162226 1.797552 6 6 0 2.006353 1.947690 0.898268 7 9 0 0.755156 2.315565 1.196038 8 6 0 2.875246 2.847863 0.285446 9 16 0 2.387646 4.527360 -0.024679 10 16 0 1.466453 4.357199 -1.928210 11 6 0 -0.170603 3.829215 -1.475665 12 6 0 -1.041684 4.663398 -0.773530 13 9 0 -0.647439 5.889000 -0.406708 14 6 0 -2.317803 4.246786 -0.435879 15 6 0 -2.783008 2.981755 -0.800761 16 6 0 -1.915299 2.150397 -1.509776 17 6 0 -0.632730 2.563616 -1.837260 18 9 0 0.161281 1.720049 -2.506533 19 9 0 -2.306685 0.923888 -1.877986 20 9 0 -3.105571 5.086321 0.245905 21 6 0 4.170177 2.412065 -0.002748 22 6 0 4.577088 1.128707 0.314200 23 9 0 5.829670 0.757762 0.016803 24 9 0 5.046625 3.235169 -0.593018 25 16 0 -4.446636 2.473962 -0.434180 26 16 0 -4.187978 1.487953 1.426880 27 6 0 -3.679840 -0.131726 0.896855 28 6 0 -2.399759 -0.603235 1.190654 29 9 0 -1.528943 0.169558 1.848090 30 6 0 -2.001791 -1.875435 0.807688 31 9 0 -0.762911 -2.278923 1.113947 32 6 0 -2.861559 -2.720063 0.105052 33 16 0 -2.370570 -4.370542 -0.335195 34 16 0 -1.427888 -4.046492 -2.208075 35 6 0 0.204735 -3.553836 -1.703916 36 6 0 1.068629 -4.432697 -1.048481 37 9 0 0.666936 -5.676328 -0.758040 38 6 0 2.344450 -4.042718 -0.680414 39 6 0 2.818894 -2.761560 -0.969694 40 6 0 1.959300 -1.885644 -1.633539 41 6 0 0.675132 -2.271561 -1.988553 42 9 0 -0.110585 -1.386792 -2.612879 43 9 0 2.359579 -0.643748 -1.933572 44 9 0 3.124541 -4.924568 -0.044697 45 6 0 -4.140604 -2.245115 -0.192456 46 6 0 -4.543267 -0.981509 0.203772 47 9 0 -5.782489 -0.576506 -0.100158 48 9 0 -5.007116 -3.011223 -0.865331 49 17 0 2.900934 2.652216 4.166059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122916 0.000000 3 C 3.019978 1.777413 0.000000 4 C 4.013758 2.761201 1.394116 0.000000 5 F 4.335331 2.998957 2.370649 1.337689 0.000000 6 C 5.119850 4.056846 2.419452 1.385425 2.341360 7 F 6.179827 5.098792 3.625804 2.342110 2.666557 8 C 5.447484 4.601187 2.823988 2.419797 3.625115 9 S 7.149537 6.374781 4.598411 4.059720 5.102798 10 S 7.422687 7.193076 5.495723 4.938299 5.857585 11 C 7.739003 7.406293 5.809419 4.888611 5.436639 12 C 8.881204 8.320931 6.715501 5.645232 6.044838 13 F 9.653734 8.957229 7.265550 6.269382 6.800164 14 C 9.432100 8.836370 7.367694 6.158043 6.267148 15 C 8.978752 8.548872 7.255783 6.032268 5.940300 16 C 7.843830 7.655689 6.417950 5.320073 5.309999 17 C 7.163642 7.043938 5.646487 4.705515 5.034302 18 F 6.204846 6.422453 5.150661 4.467312 4.894605 19 F 7.624885 7.652183 6.666707 5.640992 5.427081 20 F 10.612234 9.861550 8.394437 7.137868 7.176094 21 C 4.742585 4.065648 2.420204 2.762474 4.099815 22 C 3.528133 2.775658 1.395841 2.389544 3.621717 23 F 3.379077 3.019445 2.370647 3.621351 4.738729 24 F 5.550197 5.113082 3.627747 4.101580 5.439086 25 S 10.121041 9.669483 8.563128 7.279904 6.907862 26 S 9.665634 8.898520 8.008485 6.653748 5.968339 27 C 8.569360 8.018789 7.392268 6.148671 5.292837 28 C 7.301268 6.673520 6.165318 4.972559 4.006334 29 F 6.929614 5.986693 5.314731 4.021069 3.082972 30 C 6.642610 6.263783 6.080589 5.103139 4.053247 31 F 5.509596 5.063532 5.123774 4.324741 3.198651 32 C 7.389005 7.308784 7.241187 6.357087 5.361253 33 S 7.168201 7.416970 7.718921 7.107376 6.125156 34 S 6.382989 7.176194 7.372551 6.965003 6.317869 35 C 4.605631 5.480375 5.779177 5.573592 5.053195 36 C 4.062474 4.978433 5.701048 5.726597 5.153153 37 F 5.108680 5.933579 6.844696 6.856953 6.139310 38 C 2.770466 3.812775 4.755232 5.065268 4.674676 39 C 1.777864 3.027152 3.642283 4.073072 4.007587 40 C 2.769972 3.775822 3.743456 3.837930 3.862898 41 C 4.065620 4.946830 4.884594 4.667997 4.418650 42 F 5.109413 5.873744 5.442859 5.010905 4.864333 43 F 3.013223 3.856818 3.271431 3.397916 3.851222 44 F 3.013457 3.929126 5.269891 5.765359 5.347725 45 C 8.632867 8.543761 8.298688 7.300214 6.365459 46 C 9.153625 8.850788 8.365429 7.213863 6.337609 47 F 10.418404 10.144258 9.574523 8.387224 7.571587 48 F 9.523476 9.624055 9.462203 8.530233 7.616841 49 Cl 7.021139 5.122509 4.132687 3.603755 3.923615 6 7 8 9 10 6 C 0.000000 7 F 1.337719 0.000000 8 C 1.393139 2.367974 0.000000 9 S 2.766209 3.007859 1.776132 0.000000 10 S 3.753159 3.799360 3.027055 2.121551 0.000000 11 C 3.730259 3.207205 3.652638 3.022815 1.778628 12 C 4.411406 3.552486 4.445215 3.512775 2.778092 13 F 4.927423 4.159989 4.704987 3.348395 3.021576 14 C 5.075836 3.979428 5.426330 4.731708 4.069378 15 C 5.185940 4.116992 5.763125 5.452235 4.606616 16 C 4.606421 3.805264 5.163197 5.135251 4.059718 17 C 3.850615 3.344944 4.110057 4.032916 2.762568 18 F 3.879276 3.796888 4.053729 4.358589 2.998749 19 F 5.230493 4.556452 5.935868 6.201331 5.101639 20 F 6.033932 4.846138 6.386112 5.528208 5.114860 21 C 2.389479 3.620603 1.396360 2.766292 3.847216 22 C 2.760535 4.097979 2.419213 4.057012 5.012745 23 F 4.100081 5.437650 3.628955 5.104814 5.981361 24 F 3.622815 4.739525 2.374151 3.010471 3.982376 25 S 6.610101 5.453562 7.366655 7.147835 6.383050 26 S 6.233820 5.017250 7.282949 7.388088 7.173687 27 C 6.054482 5.074242 7.226404 7.705238 7.390248 28 C 5.099660 4.298012 6.368293 7.121748 7.020029 29 F 4.069672 3.201191 5.386283 6.151208 6.385074 30 C 5.539829 5.031506 6.809388 7.807418 7.639344 31 F 5.057627 4.839481 6.340862 7.586038 7.633013 32 C 6.790705 6.295110 7.996578 8.949644 8.541281 33 S 7.784532 7.537828 8.944783 10.095034 9.666121 34 S 7.574536 7.538530 8.500985 9.635168 8.892557 35 C 6.346966 6.569821 7.216019 8.537603 8.014157 36 C 6.736356 7.118649 7.619040 9.114307 8.842763 37 F 7.916000 8.227791 8.867205 10.373713 10.133124 38 C 6.204155 6.817235 6.978162 8.595237 8.537358 39 C 5.130940 5.892928 5.748406 7.362566 7.309211 40 C 4.594204 5.206402 5.189176 6.625597 6.269196 41 C 5.282799 5.584778 6.018312 7.281129 6.676099 42 F 5.284728 5.381895 5.936984 6.922221 5.995770 43 F 3.854820 4.596320 4.169089 5.512261 5.080077 44 F 7.026198 7.718350 7.783433 9.480631 9.614992 45 C 7.520264 6.833460 8.682682 9.408114 8.834165 46 C 7.208332 6.318905 8.348957 8.856488 8.316482 47 F 8.248301 7.265328 9.318335 9.633600 8.957141 48 F 8.768686 8.113426 9.888620 10.593368 9.865620 49 Cl 3.460505 3.679501 3.885627 4.619731 6.488822 11 12 13 14 15 11 C 0.000000 12 C 1.395577 0.000000 13 F 2.369126 1.338689 0.000000 14 C 2.421980 1.384217 2.342613 0.000000 15 C 2.828134 2.420925 3.628775 1.396373 0.000000 16 C 2.421477 2.760513 4.098948 2.389583 1.395270 17 C 1.395009 2.389110 3.620065 2.763404 2.423400 18 F 2.370953 3.621288 4.737451 4.100959 3.629104 19 F 3.628448 4.099267 5.437839 3.622354 2.371100 20 F 3.627417 2.340457 2.666947 1.337993 2.372500 21 C 4.797934 5.729406 5.954971 6.756307 7.021977 22 C 5.747777 6.726648 7.104631 7.604247 7.671242 23 F 6.903953 7.943181 8.274171 8.874657 8.932681 24 F 5.324606 6.256191 6.284894 7.435245 7.836487 25 S 4.604981 4.062325 5.108535 2.770349 1.777608 26 S 5.481384 4.982411 5.938575 3.818191 3.027832 27 C 5.799366 5.722174 6.866140 4.775216 3.657864 28 C 5.632495 5.782717 6.911679 5.116154 4.118831 29 F 5.126940 5.225410 6.210730 4.739472 4.061717 30 C 6.411706 6.795469 7.974677 6.255230 5.175877 31 F 6.660800 7.199730 8.309073 6.885094 5.951608 32 C 7.254856 7.655021 8.903942 7.008941 5.773854 33 S 8.566010 9.141671 10.403484 8.618077 7.378558 34 S 8.008992 8.835681 10.127587 8.527080 7.294734 35 C 7.396108 8.363140 9.569540 8.295831 7.242668 36 C 8.365247 9.341732 10.483043 9.336842 8.358862 37 F 9.569316 10.479960 11.645078 10.367287 9.320212 38 C 8.302123 9.341897 10.376191 9.513794 8.697617 39 C 7.254751 8.370934 9.336198 8.705603 8.024682 40 C 6.100903 7.255031 8.291278 7.571968 6.846501 41 C 6.180436 7.246889 8.417018 7.338754 6.400540 42 F 5.338875 6.391788 7.621847 6.430268 5.432294 43 F 5.159351 6.409375 7.351889 6.930968 6.393258 44 F 9.462260 10.479395 11.458278 10.671732 9.898521 45 C 7.369193 7.593978 8.855051 6.747343 5.434452 46 C 6.714443 6.714252 7.921745 5.718120 4.451410 47 F 7.266062 7.098257 8.262292 5.948184 4.706267 48 F 8.399759 8.639033 9.921244 7.752130 6.392700 49 Cl 6.530599 6.632393 6.631585 7.138326 7.555468 16 17 18 19 20 16 C 0.000000 17 C 1.386715 0.000000 18 F 2.343269 1.337904 0.000000 19 F 1.339063 2.343607 2.668296 0.000000 20 F 3.621990 4.101043 5.438752 4.740779 0.000000 21 C 6.274760 5.143570 4.776931 6.905138 7.755641 22 C 6.820692 5.816352 5.273100 7.227307 8.642374 23 F 8.015885 6.961413 6.278842 8.355722 9.931135 24 F 7.105319 5.852708 5.461110 7.814367 8.401717 25 S 2.769344 4.064794 5.108417 3.011095 3.014199 26 S 3.771982 4.944841 5.868702 3.844421 3.938853 27 C 3.756803 4.901544 5.455853 3.271027 5.289758 28 C 3.887096 4.724363 5.062190 3.428895 5.810489 29 F 3.917685 4.485143 4.921750 3.880404 5.406229 30 C 4.646014 5.345583 5.347004 3.891273 7.071066 31 F 5.275490 5.672456 5.473005 4.646816 7.777427 32 C 5.217706 6.054545 5.972649 4.185534 7.811467 33 S 6.641503 7.304713 6.944082 5.515004 9.503166 34 S 6.255128 6.668082 5.988951 5.058252 9.604422 35 C 6.088556 6.175949 5.334786 5.136880 9.455805 36 C 7.242496 7.243286 6.387916 6.385438 10.474306 37 F 8.275910 8.411334 7.617041 7.325268 11.448770 38 C 7.562274 7.337953 6.427319 6.909009 10.672402 39 C 6.843361 6.404989 5.432274 6.378015 9.907886 40 C 5.596201 5.153255 4.122622 5.113888 8.820063 41 C 5.147162 5.011221 4.057746 4.371996 8.568836 42 F 4.121352 4.059550 3.120526 3.271416 7.683995 43 F 5.124591 4.387525 3.278466 4.922865 8.212897 44 F 8.809176 8.567571 7.680657 8.189237 11.794772 45 C 5.099789 6.175310 6.291557 4.030738 7.417103 46 C 4.432978 5.659154 6.064399 3.600909 6.235969 47 F 4.937427 6.276775 6.811256 4.182471 6.273218 48 F 6.051196 7.152534 7.196583 4.878821 8.391719 49 Cl 7.460766 6.966668 7.273110 8.163143 7.574336 21 22 23 24 25 21 C 0.000000 22 C 1.383128 0.000000 23 F 2.343292 1.339778 0.000000 24 F 1.339432 2.341088 2.668817 0.000000 25 S 8.627829 9.154091 10.428384 9.525054 0.000000 26 S 8.529746 8.842709 10.142719 9.613045 2.121948 27 C 8.300778 8.372875 9.591478 9.471372 3.024772 28 C 7.326684 7.241836 8.423404 8.565247 4.037194 29 F 6.398000 6.368391 7.605838 7.654741 4.362564 30 C 7.558615 7.249142 8.300061 8.818187 5.141668 31 F 6.898386 6.384914 7.340797 8.189606 6.209384 32 C 8.706071 8.377962 9.361651 9.924286 5.457209 33 S 9.428449 8.884448 9.678189 10.626763 7.153117 34 S 8.826934 8.318912 8.983490 9.876757 7.401072 35 C 7.362790 6.716880 7.293191 8.412406 7.718926 36 C 7.587089 6.715311 7.123426 8.650321 8.859879 37 F 8.846766 7.921332 8.285633 9.930946 9.627083 38 C 6.742162 5.719928 5.973063 7.763829 9.415232 39 C 5.433907 4.458005 4.735353 6.408231 8.971365 40 C 5.100761 4.442164 4.969003 6.069348 7.840959 41 C 6.172124 5.664783 6.306149 7.168093 7.153221 42 F 6.290392 6.072052 6.841123 7.213819 6.201087 43 F 4.042813 3.620970 4.220156 4.905436 7.634976 44 F 7.410891 6.235450 6.293678 8.400974 10.593048 45 C 9.528609 9.361492 10.414769 10.705099 4.735164 46 C 9.353240 9.361949 10.519403 10.506249 3.515195 47 F 10.392141 10.507154 11.689148 11.490930 3.346854 48 F 10.694803 10.506536 11.507360 11.839311 5.530577 49 Cl 4.364356 4.468489 5.420589 5.252870 8.670684 26 27 28 29 30 26 S 0.000000 27 C 1.778340 0.000000 28 C 2.761630 1.395438 0.000000 29 F 2.997674 2.371071 1.337068 0.000000 30 C 4.058964 2.421635 1.386915 2.342652 0.000000 31 F 5.100820 3.628506 2.343733 2.668489 1.338441 32 C 4.605867 2.827724 2.423376 3.628217 1.395096 33 S 6.381993 4.604312 4.064685 5.107600 2.769068 34 S 7.173637 5.480626 4.934765 5.851304 3.760010 35 C 7.383593 5.793511 4.885485 5.430106 3.740848 36 C 8.295386 6.695568 5.631005 6.026463 4.405955 37 F 8.925860 7.237109 6.240056 6.766697 4.901061 38 C 8.814852 7.353618 6.151297 6.256179 5.079506 39 C 8.538043 7.254900 6.046471 5.952734 5.213762 40 C 7.650904 6.424875 5.349956 5.339797 4.652949 41 C 7.031996 5.645374 4.727115 5.053398 3.891246 42 F 6.419419 5.160717 4.507898 4.932971 3.938998 43 F 7.662068 6.689399 5.693306 5.484800 5.296519 44 F 9.836610 8.376004 7.121650 7.154556 6.025202 45 C 4.069434 2.421841 2.763930 4.100640 2.389868 46 C 2.778572 1.395708 2.389907 3.621448 2.760963 47 F 3.022632 2.369176 3.620742 4.737609 4.099399 48 F 5.115447 3.627460 4.101682 5.438540 3.622290 49 Cl 7.688386 7.857774 6.895530 5.582148 7.470944 31 32 33 34 35 31 F 0.000000 32 C 2.369978 0.000000 33 S 3.009892 1.777349 0.000000 34 S 3.821298 3.027438 2.121635 0.000000 35 C 3.240693 3.656460 3.028630 1.778298 0.000000 36 C 3.559406 4.439609 3.512938 2.779642 1.395817 37 F 4.134145 4.683450 3.333215 3.024443 2.369238 38 C 3.998299 5.428526 4.738993 4.069925 2.421764 39 C 4.171789 5.781380 5.470096 4.606495 2.828535 40 C 3.887644 5.192266 5.158312 4.058620 2.422047 41 C 3.419579 4.134309 4.051618 2.760663 1.395177 42 F 3.887242 4.090552 4.381568 2.995523 2.371016 43 F 4.659518 5.977236 6.230418 5.098915 3.628320 44 F 4.842950 6.380882 5.530604 5.116232 3.627283 45 C 3.621691 1.396439 2.769627 3.829687 4.783224 46 C 4.099121 2.420838 4.061606 4.991664 5.727099 47 F 5.437687 3.628881 5.107948 5.953710 6.876291 48 F 4.739946 2.372727 3.013331 3.960507 5.306698 49 Cl 6.859685 8.863379 9.867582 10.209847 8.957744 36 37 38 39 40 36 C 0.000000 37 F 1.338781 0.000000 38 C 1.383934 2.342810 0.000000 39 C 2.421226 3.629270 1.396477 0.000000 40 C 2.760989 4.099511 2.389510 1.395285 0.000000 41 C 2.389368 3.620313 2.763123 2.423611 1.387103 42 F 3.621522 4.737625 4.100678 3.629310 2.343583 43 F 4.099520 5.438178 3.622655 2.371741 1.338861 44 F 2.340148 2.667175 1.338035 2.372266 3.621777 45 C 5.714403 5.933426 6.747251 7.021782 6.278118 46 C 6.706132 7.079027 7.589033 7.664660 6.817370 47 F 7.918797 8.248398 8.854290 8.917081 8.000024 48 F 6.242501 6.269702 7.425880 7.830687 7.098452 49 Cl 8.985809 9.929862 8.283727 7.462685 7.423893 41 42 43 44 45 41 C 0.000000 42 F 1.337890 0.000000 43 F 2.343109 2.667449 0.000000 44 F 4.100808 5.438516 4.741142 0.000000 45 C 5.139842 4.778725 6.917242 7.744910 0.000000 46 C 5.805360 5.267489 7.234059 8.625817 1.384137 47 F 6.938307 6.256262 8.346209 9.911806 2.342768 48 F 5.839235 5.446900 7.811164 8.393937 1.338105 49 Cl 8.190057 8.446114 6.954275 8.671109 9.621006 46 47 48 49 46 C 0.000000 47 F 1.338683 0.000000 48 F 2.340486 2.667309 0.000000 49 Cl 9.182581 10.199367 10.951104 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.573085 4.751767 -0.468255 2 16 0 -2.158820 3.885331 1.379169 3 6 0 -2.806446 2.322322 0.834392 4 6 0 -2.159465 1.132460 1.164850 5 9 0 -1.033659 1.152236 1.887057 6 6 0 -2.672768 -0.092601 0.770962 7 9 0 -2.015131 -1.204722 1.117649 8 6 0 -3.844677 -0.175140 0.022194 9 16 0 -4.551610 -1.747486 -0.405143 10 16 0 -3.543266 -2.187164 -2.219228 11 6 0 -2.025999 -2.888877 -1.611760 12 6 0 -2.002893 -4.106951 -0.931027 13 9 0 -3.143154 -4.770518 -0.703935 14 6 0 -0.815172 -4.649832 -0.472056 15 6 0 0.403686 -4.003899 -0.688883 16 6 0 0.381993 -2.790015 -1.376481 17 6 0 -0.809425 -2.240553 -1.825475 18 9 0 -0.772550 -1.067354 -2.467527 19 9 0 1.520874 -2.123840 -1.605061 20 9 0 -0.855428 -5.816164 0.182371 21 6 0 -4.491293 1.016572 -0.311772 22 6 0 -3.985500 2.238964 0.091925 23 9 0 -4.642190 3.354292 -0.254206 24 9 0 -5.620636 0.996159 -1.031666 25 16 0 1.936957 -4.736344 -0.166871 26 16 0 2.187371 -3.870549 1.754159 27 6 0 2.932326 -2.309802 1.339907 28 6 0 2.256070 -1.114751 1.588455 29 9 0 1.026392 -1.130251 2.113245 30 6 0 2.838388 0.109617 1.296289 31 9 0 2.146728 1.226174 1.553832 32 6 0 4.112059 0.187220 0.732344 33 16 0 4.880147 1.757538 0.411237 34 16 0 4.171112 2.184087 -1.542390 35 6 0 2.574860 2.887061 -1.195758 36 6 0 2.436756 4.102253 -0.523047 37 9 0 3.521930 4.759098 -0.094931 38 6 0 1.188934 4.648464 -0.278366 39 6 0 0.024737 4.011792 -0.713614 40 6 0 0.162501 2.801850 -1.394703 41 6 0 1.412433 2.246760 -1.626221 42 9 0 1.484962 1.078292 -2.273810 43 9 0 -0.919421 2.145588 -1.832097 44 9 0 1.117421 5.810752 0.380656 45 6 0 4.785691 -1.009630 0.479730 46 6 0 4.211060 -2.230995 0.786166 47 9 0 4.901722 -3.348965 0.530822 48 9 0 6.009467 -0.995917 -0.061295 49 17 0 -4.163175 -0.101902 3.894053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0515399 0.0487176 0.0306563 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.0712970468 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9782.8957915223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998668 -0.000731 0.001183 0.051578 Ang= -5.92 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 80559372. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 5182. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 4758 4623. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 5182. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2646 2443. Error on total polarization charges = 0.03226 SCF Done: E(RB3LYP) = -6158.91722401 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000085122 -0.000130624 -0.000008519 2 16 -0.000122588 0.000006792 -0.000014778 3 6 -0.000359596 -0.000144529 0.000057588 4 6 0.000253825 -0.000054520 0.000290666 5 9 0.000181273 -0.000036704 -0.000157488 6 6 -0.000227333 -0.000028983 -0.000135328 7 9 0.000016657 -0.000047763 0.000146190 8 6 0.000344455 0.000264868 0.000015340 9 16 -0.000047142 -0.000048300 0.000089783 10 16 -0.000112999 -0.000086196 -0.000107661 11 6 0.000009810 0.000206901 -0.000009942 12 6 -0.000158891 0.000069593 -0.000074788 13 9 -0.000042103 0.000011312 0.000013480 14 6 0.000098319 0.000034643 -0.000014574 15 6 -0.000040105 -0.000162386 -0.000009808 16 6 0.000027163 -0.000006114 -0.000006261 17 6 0.000063951 -0.000018732 0.000072316 18 9 -0.000062891 -0.000019773 -0.000060712 19 9 -0.000011521 0.000009895 0.000056348 20 9 -0.000022751 -0.000006167 0.000009816 21 6 -0.000070612 -0.000228146 -0.000107623 22 6 -0.000114690 0.000321735 -0.000010264 23 9 0.000188018 -0.000070280 0.000030803 24 9 -0.000013627 0.000048541 0.000021837 25 16 0.000076013 0.000044939 0.000011545 26 16 -0.000028775 0.000029599 -0.000006387 27 6 0.000040238 0.000078152 0.000026404 28 6 0.000067699 -0.000032397 -0.000147211 29 9 -0.000053863 -0.000003834 0.000111445 30 6 -0.000078003 0.000140176 0.000016873 31 9 0.000141740 0.000042119 0.000080281 32 6 -0.000092896 -0.000117350 -0.000156582 33 16 0.000084139 0.000038486 0.000098993 34 16 -0.000072894 0.000100108 -0.000034589 35 6 -0.000015562 -0.000093330 -0.000016520 36 6 -0.000056965 0.000003512 -0.000000856 37 9 0.000020578 -0.000004155 -0.000001313 38 6 0.000011050 0.000018678 0.000003202 39 6 0.000155623 0.000114406 -0.000030516 40 6 -0.000127838 0.000014659 -0.000029272 41 6 0.000090254 -0.000050834 -0.000000144 42 9 0.000068377 -0.000055862 -0.000023141 43 9 0.000071070 -0.000023779 0.000066815 44 9 -0.000016867 -0.000040264 0.000007186 45 6 -0.000063713 0.000017771 0.000080115 46 6 0.000072757 -0.000027928 -0.000132604 47 9 -0.000064472 -0.000029185 0.000042006 48 9 0.000038045 -0.000010617 0.000002599 49 17 0.000042764 -0.000038135 -0.000054748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359596 RMS 0.000099336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500643 RMS 0.000109695 Search for a local minimum. Step number 22 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 3.43D-05 DEPred=-3.16D-05 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.58D-02 DXMaxT set to 2.67D-01 ITU= -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00221 0.00409 0.00862 0.00955 0.01196 Eigenvalues --- 0.01273 0.01516 0.01598 0.01668 0.01864 Eigenvalues --- 0.01898 0.01935 0.02070 0.02093 0.02130 Eigenvalues --- 0.02148 0.02188 0.02269 0.02316 0.02317 Eigenvalues --- 0.02329 0.02338 0.02345 0.02362 0.02383 Eigenvalues --- 0.02405 0.02409 0.02412 0.02431 0.02436 Eigenvalues --- 0.02446 0.02448 0.02470 0.02502 0.02524 Eigenvalues --- 0.02563 0.02632 0.02651 0.02747 0.02925 Eigenvalues --- 0.03082 0.03664 0.04622 0.05387 0.09391 Eigenvalues --- 0.10177 0.12306 0.12562 0.13906 0.17461 Eigenvalues --- 0.18164 0.20635 0.23477 0.24511 0.24613 Eigenvalues --- 0.24876 0.24964 0.24979 0.24984 0.24992 Eigenvalues --- 0.24994 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25024 0.25048 0.25068 0.25106 0.25159 Eigenvalues --- 0.25333 0.25382 0.25571 0.25743 0.26329 Eigenvalues --- 0.26721 0.27243 0.27472 0.28183 0.28349 Eigenvalues --- 0.28992 0.29157 0.29541 0.29852 0.29931 Eigenvalues --- 0.30014 0.30240 0.30497 0.31297 0.34045 Eigenvalues --- 0.39988 0.43416 0.43557 0.44098 0.44405 Eigenvalues --- 0.44718 0.45123 0.45483 0.45939 0.47082 Eigenvalues --- 0.48055 0.48310 0.48531 0.48963 0.49233 Eigenvalues --- 0.49358 0.49848 0.50213 0.50234 0.50379 Eigenvalues --- 0.50676 0.50917 0.51279 0.52574 0.53009 Eigenvalues --- 0.54020 0.54158 0.54817 0.55016 0.55542 Eigenvalues --- 0.55846 0.56480 0.56546 0.56845 0.57003 Eigenvalues --- 0.57085 0.57667 0.57956 0.58716 0.59865 Eigenvalues --- 0.60314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.39549179D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22984 0.66682 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.10333 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03369095 RMS(Int)= 0.00036494 Iteration 2 RMS(Cart)= 0.00062108 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01173 0.00004 -0.00060 0.00175 0.00114 4.01287 R2 3.35968 -0.00018 -0.00114 -0.00085 -0.00199 3.35769 R3 3.35882 0.00006 -0.00029 0.00001 -0.00028 3.35854 R4 2.63450 -0.00037 -0.00015 0.00015 -0.00000 2.63450 R5 2.63776 0.00017 0.00011 -0.00031 -0.00020 2.63756 R6 2.52787 -0.00017 0.00006 -0.00021 -0.00015 2.52772 R7 2.61807 0.00012 -0.00009 -0.00030 -0.00039 2.61768 R8 2.52792 0.00000 -0.00053 0.00047 -0.00006 2.52786 R9 2.63265 0.00025 0.00114 -0.00064 0.00050 2.63315 R10 6.53941 -0.00005 0.01117 0.01441 0.02558 6.56499 R11 3.35640 0.00017 -0.00063 0.00044 -0.00019 3.35621 R12 2.63874 0.00004 -0.00008 -0.00017 -0.00026 2.63848 R13 4.00915 0.00022 0.00098 -0.00170 -0.00071 4.00844 R14 3.36112 -0.00005 -0.00015 0.00018 0.00003 3.36115 R15 2.63726 0.00011 0.00041 -0.00010 0.00030 2.63756 R16 2.63619 0.00004 0.00008 -0.00025 -0.00017 2.63602 R17 2.52975 0.00000 -0.00008 0.00003 -0.00005 2.52971 R18 2.61579 -0.00006 -0.00040 0.00034 -0.00006 2.61573 R19 2.63876 0.00002 0.00036 -0.00003 0.00034 2.63910 R20 2.52844 0.00001 0.00042 -0.00005 0.00037 2.52881 R21 2.63668 -0.00010 0.00022 -0.00000 0.00022 2.63689 R22 3.35919 -0.00013 -0.00124 0.00091 -0.00033 3.35886 R23 2.62051 -0.00007 -0.00003 -0.00023 -0.00026 2.62025 R24 2.53046 -0.00002 0.00015 0.00031 0.00046 2.53092 R25 2.52827 0.00001 -0.00003 -0.00029 -0.00033 2.52794 R26 2.61373 0.00002 0.00018 0.00009 0.00026 2.61400 R27 2.53116 0.00001 0.00035 -0.00013 0.00022 2.53138 R28 2.53181 0.00019 0.00088 -0.00041 0.00047 2.53228 R29 4.00990 -0.00009 -0.00055 0.00116 0.00061 4.01051 R30 3.36057 -0.00000 -0.00109 0.00015 -0.00093 3.35965 R31 2.63700 -0.00001 -0.00013 0.00007 -0.00006 2.63694 R32 2.63751 0.00005 0.00046 -0.00028 0.00017 2.63768 R33 2.52669 0.00002 0.00054 -0.00044 0.00010 2.52680 R34 2.62089 -0.00004 0.00027 -0.00056 -0.00029 2.62060 R35 2.52929 0.00014 -0.00023 0.00003 -0.00020 2.52909 R36 2.63635 0.00019 0.00033 -0.00007 0.00026 2.63661 R37 3.35870 0.00002 -0.00043 0.00034 -0.00008 3.35862 R38 2.63889 0.00001 0.00033 -0.00012 0.00020 2.63909 R39 4.00931 0.00004 0.00048 -0.00075 -0.00026 4.00905 R40 3.36050 -0.00004 -0.00031 0.00008 -0.00023 3.36027 R41 2.63771 -0.00000 0.00036 0.00007 0.00044 2.63815 R42 2.63650 -0.00004 -0.00009 -0.00024 -0.00033 2.63617 R43 2.52993 -0.00000 -0.00009 0.00013 0.00004 2.52997 R44 2.61526 0.00003 -0.00020 -0.00034 -0.00054 2.61472 R45 2.63896 0.00003 0.00044 0.00029 0.00073 2.63969 R46 2.52852 0.00002 0.00039 -0.00001 0.00038 2.52890 R47 2.63671 -0.00009 -0.00007 -0.00019 -0.00026 2.63644 R48 2.62124 -0.00009 -0.00009 0.00016 0.00006 2.62131 R49 2.53008 -0.00002 0.00047 -0.00007 0.00041 2.53049 R50 2.52825 -0.00007 -0.00023 0.00000 -0.00023 2.52802 R51 2.61564 -0.00003 -0.00076 0.00051 -0.00025 2.61539 R52 2.52865 -0.00002 0.00031 -0.00008 0.00024 2.52889 R53 2.52974 0.00004 0.00060 -0.00011 0.00050 2.53024 A1 1.77031 -0.00001 -0.00133 0.00086 -0.00050 1.76982 A2 1.76472 0.00039 0.00117 -0.00200 -0.00084 1.76388 A3 2.10457 -0.00026 0.00036 0.00020 0.00056 2.10513 A4 2.12154 0.00031 0.00049 -0.00016 0.00033 2.12187 A5 2.05682 -0.00005 -0.00091 -0.00009 -0.00100 2.05583 A6 2.10125 -0.00026 -0.00108 -0.00025 -0.00133 2.09992 A7 2.11223 0.00015 0.00089 -0.00027 0.00062 2.11285 A8 2.06961 0.00012 0.00021 0.00046 0.00067 2.07028 A9 2.07065 -0.00011 0.00014 0.00019 0.00033 2.07098 A10 2.11398 -0.00002 -0.00018 0.00041 0.00022 2.11420 A11 1.47602 -0.00009 0.00019 -0.02469 -0.02452 1.45149 A12 2.09853 0.00013 0.00004 -0.00057 -0.00053 2.09800 A13 1.54640 0.00003 -0.00091 0.03319 0.03228 1.57868 A14 1.69371 -0.00002 -0.00134 -0.01281 -0.01413 1.67958 A15 2.11364 0.00014 0.00027 0.00087 0.00113 2.11478 A16 2.05728 -0.00017 -0.00061 -0.00001 -0.00062 2.05666 A17 2.11025 0.00002 0.00048 -0.00114 -0.00065 2.10960 A18 1.77218 0.00029 0.00194 -0.00012 0.00183 1.77401 A19 1.76722 0.00036 0.00047 0.00119 0.00168 1.76891 A20 2.12359 0.00019 0.00015 0.00072 0.00086 2.12445 A21 2.10396 -0.00018 0.00006 -0.00067 -0.00062 2.10335 A22 2.05547 -0.00001 -0.00018 -0.00016 -0.00033 2.05514 A23 2.09588 0.00008 0.00003 -0.00001 0.00002 2.09590 A24 2.11560 -0.00005 -0.00016 0.00007 -0.00009 2.11551 A25 2.07169 -0.00003 0.00013 -0.00005 0.00008 2.07177 A26 2.11304 0.00001 0.00060 -0.00001 0.00060 2.11364 A27 2.06944 0.00002 -0.00005 -0.00011 -0.00016 2.06928 A28 2.10069 -0.00003 -0.00055 0.00011 -0.00044 2.10025 A29 2.05488 0.00004 -0.00065 -0.00027 -0.00091 2.05396 A30 2.11378 0.00003 0.00019 0.00024 0.00042 2.11421 A31 2.11367 -0.00007 0.00053 -0.00003 0.00050 2.11418 A32 2.11489 0.00000 0.00026 0.00022 0.00048 2.11537 A33 2.09869 -0.00005 -0.00004 -0.00008 -0.00012 2.09858 A34 2.06955 0.00004 -0.00023 -0.00012 -0.00034 2.06921 A35 2.11241 0.00001 0.00012 0.00013 0.00025 2.11266 A36 2.10028 0.00007 0.00022 -0.00041 -0.00020 2.10008 A37 2.07049 -0.00008 -0.00035 0.00030 -0.00005 2.07044 A38 2.11194 0.00009 0.00027 -0.00022 0.00005 2.11199 A39 2.10131 -0.00010 -0.00002 0.00051 0.00049 2.10181 A40 2.06993 0.00001 -0.00026 -0.00029 -0.00055 2.06938 A41 2.11405 0.00001 0.00053 0.00019 0.00072 2.11477 A42 2.09639 -0.00006 -0.00008 0.00021 0.00013 2.09653 A43 2.07268 0.00005 -0.00044 -0.00038 -0.00082 2.07186 A44 1.77167 -0.00025 -0.00094 0.00040 -0.00053 1.77114 A45 1.76873 -0.00005 0.00037 -0.00101 -0.00065 1.76808 A46 2.10263 -0.00010 -0.00014 0.00002 -0.00010 2.10252 A47 2.12442 0.00011 0.00073 0.00013 0.00084 2.12526 A48 2.05592 -0.00001 -0.00065 -0.00002 -0.00067 2.05524 A49 2.10096 -0.00008 -0.00061 0.00049 -0.00012 2.10084 A50 2.11184 0.00006 0.00055 0.00000 0.00055 2.11240 A51 2.07038 0.00002 0.00006 -0.00049 -0.00044 2.06994 A52 2.07025 -0.00011 -0.00027 0.00002 -0.00025 2.07000 A53 2.11482 -0.00003 -0.00015 0.00023 0.00009 2.11491 A54 2.09806 0.00014 0.00043 -0.00026 0.00017 2.09823 A55 2.11381 0.00023 -0.00011 0.00049 0.00039 2.11419 A56 2.05540 -0.00006 -0.00045 -0.00011 -0.00056 2.05484 A57 2.11307 -0.00018 0.00056 -0.00058 -0.00003 2.11304 A58 1.77171 0.00045 -0.00043 0.00336 0.00295 1.77466 A59 1.77212 -0.00010 -0.00048 0.00241 0.00193 1.77406 A60 2.12576 -0.00002 -0.00004 0.00206 0.00202 2.12777 A61 2.10171 0.00005 0.00038 -0.00201 -0.00163 2.10008 A62 2.05535 -0.00003 -0.00038 -0.00008 -0.00045 2.05490 A63 2.09562 0.00002 -0.00009 -0.00014 -0.00024 2.09538 A64 2.11534 0.00000 0.00005 -0.00027 -0.00022 2.11511 A65 2.07221 -0.00002 0.00005 0.00041 0.00046 2.07267 A66 2.11371 -0.00003 0.00045 0.00030 0.00075 2.11446 A67 2.06930 -0.00003 -0.00032 -0.00002 -0.00034 2.06896 A68 2.10016 0.00007 -0.00013 -0.00029 -0.00042 2.09974 A69 2.11352 0.00016 0.00066 0.00091 0.00157 2.11509 A70 2.11418 -0.00016 0.00028 -0.00112 -0.00084 2.11334 A71 2.05463 -0.00000 -0.00078 0.00002 -0.00076 2.05387 A72 2.11468 0.00002 0.00052 -0.00046 0.00006 2.11474 A73 2.09987 -0.00013 -0.00036 0.00048 0.00012 2.09999 A74 2.06860 0.00011 -0.00016 -0.00001 -0.00017 2.06843 A75 2.11254 0.00004 0.00015 0.00048 0.00062 2.11316 A76 2.10017 -0.00000 0.00006 -0.00028 -0.00022 2.09996 A77 2.07047 -0.00003 -0.00021 -0.00020 -0.00041 2.07007 A78 2.11293 0.00006 0.00040 -0.00011 0.00029 2.11322 A79 2.10080 -0.00007 -0.00055 0.00009 -0.00046 2.10034 A80 2.06945 0.00001 0.00015 0.00002 0.00017 2.06961 A81 2.11533 -0.00001 0.00033 -0.00004 0.00030 2.11563 A82 2.09579 0.00003 -0.00026 0.00005 -0.00021 2.09558 A83 2.07202 -0.00002 -0.00006 -0.00004 -0.00009 2.07193 D1 -1.44671 0.00034 0.00492 0.01167 0.01660 -1.43011 D2 -1.62145 0.00003 0.00693 0.01022 0.01715 -1.60431 D3 1.56560 0.00002 0.00266 0.01520 0.01786 1.58346 D4 1.97023 0.00018 -0.01490 0.02394 0.00903 1.97927 D5 -1.19574 0.00011 -0.01783 0.02177 0.00393 -1.19181 D6 -0.01103 -0.00004 -0.00498 0.00296 -0.00201 -0.01304 D7 3.11568 -0.00002 -0.00343 -0.00149 -0.00492 3.11076 D8 -3.12912 0.00001 -0.00217 0.00506 0.00289 -3.12623 D9 -0.00241 0.00004 -0.00063 0.00060 -0.00003 -0.00244 D10 -3.12592 0.00000 0.00205 0.00277 0.00482 -3.12110 D11 0.02736 -0.00000 0.00148 -0.00011 0.00137 0.02873 D12 -0.00807 -0.00006 -0.00078 0.00066 -0.00012 -0.00819 D13 -3.13797 -0.00007 -0.00135 -0.00222 -0.00357 -3.14154 D14 -3.13807 0.00007 0.00286 0.00464 0.00750 -3.13057 D15 0.01017 -0.00002 0.00047 -0.00075 -0.00028 0.00989 D16 -1.64720 0.00007 0.00191 0.02900 0.03093 -1.61627 D17 -0.01110 0.00009 0.00437 0.00026 0.00462 -0.00648 D18 3.13715 0.00001 0.00198 -0.00514 -0.00316 3.13398 D19 1.47977 0.00009 0.00342 0.02461 0.02805 1.50782 D20 -3.08125 0.00002 -0.00129 0.00430 0.00301 -3.07824 D21 -0.00722 0.00002 0.00107 -0.00035 0.00071 -0.00651 D22 0.06711 -0.00007 -0.00371 -0.00118 -0.00490 0.06221 D23 3.14113 -0.00007 -0.00136 -0.00583 -0.00719 3.13394 D24 -1.54726 -0.00010 -0.00187 -0.03229 -0.03415 -1.58141 D25 1.52676 -0.00011 0.00048 -0.03695 -0.03645 1.49032 D26 -1.53350 -0.00009 0.00575 -0.00630 -0.00055 -1.53405 D27 1.67771 -0.00008 0.00337 -0.00155 0.00181 1.67952 D28 -0.00326 -0.00004 -0.00247 0.00161 -0.00085 -0.00411 D29 3.14006 0.00003 -0.00054 0.00166 0.00112 3.14117 D30 3.07090 -0.00004 -0.00012 -0.00295 -0.00307 3.06784 D31 -0.06897 0.00003 0.00180 -0.00290 -0.00110 -0.07007 D32 1.45452 0.00050 0.01134 -0.00570 0.00563 1.46015 D33 1.16329 0.00028 0.00523 -0.00164 0.00357 1.16686 D34 -1.99803 0.00027 0.00727 -0.00853 -0.00128 -1.99931 D35 -0.01594 0.00001 0.00269 -0.00507 -0.00239 -0.01833 D36 3.13208 0.00001 0.00365 -0.00717 -0.00352 3.12856 D37 -3.13834 0.00002 0.00070 0.00164 0.00234 -3.13600 D38 0.00968 0.00002 0.00166 -0.00045 0.00121 0.01089 D39 -3.12197 -0.00003 -0.00465 0.00883 0.00418 -3.11778 D40 0.02383 -0.00003 -0.00442 0.00599 0.00156 0.02539 D41 0.00065 -0.00004 -0.00268 0.00221 -0.00047 0.00019 D42 -3.13674 -0.00004 -0.00245 -0.00063 -0.00309 -3.13982 D43 -0.01344 0.00001 0.00016 -0.00133 -0.00118 -0.01462 D44 3.13357 -0.00000 -0.00012 0.00135 0.00122 3.13480 D45 3.13450 0.00001 0.00111 -0.00340 -0.00230 3.13220 D46 -0.00168 -0.00000 0.00083 -0.00072 0.00010 -0.00157 D47 0.00639 -0.00001 -0.00098 0.00134 0.00036 0.00675 D48 -3.09135 -0.00002 -0.00288 0.00294 0.00007 -3.09128 D49 -3.14072 0.00000 -0.00069 -0.00139 -0.00208 3.14038 D50 0.04473 -0.00000 -0.00259 0.00021 -0.00238 0.04236 D51 0.00394 -0.00001 -0.00004 0.00042 0.00038 0.00432 D52 3.13459 -0.00001 0.00000 0.00258 0.00258 3.13716 D53 3.10167 -0.00000 0.00185 -0.00117 0.00067 3.10235 D54 -0.05086 -0.00000 0.00189 0.00098 0.00287 -0.04799 D55 -1.62814 0.00006 0.00078 -0.00958 -0.00882 -1.63696 D56 1.55879 0.00005 -0.00116 -0.00791 -0.00908 1.54971 D57 -0.00750 0.00004 0.00192 -0.00224 -0.00033 -0.00782 D58 3.12997 0.00004 0.00169 0.00056 0.00225 3.13222 D59 -3.13832 0.00004 0.00187 -0.00436 -0.00249 -3.14081 D60 -0.00086 0.00004 0.00165 -0.00156 0.00009 -0.00077 D61 0.01105 0.00007 0.00238 -0.00180 0.00057 0.01162 D62 3.14110 0.00007 0.00294 0.00105 0.00399 -3.13810 D63 -3.13224 -0.00000 0.00049 -0.00185 -0.00136 -3.13359 D64 -0.00218 -0.00000 0.00106 0.00100 0.00205 -0.00013 D65 -1.45821 0.00029 0.00442 0.00834 0.01273 -1.44548 D66 2.00273 -0.00002 -0.00088 -0.01692 -0.01781 1.98493 D67 -1.16215 -0.00006 -0.00398 -0.00994 -0.01392 -1.17608 D68 -0.02681 0.00004 -0.00022 0.00302 0.00279 -0.02402 D69 3.11721 -0.00005 -0.00228 0.00494 0.00266 3.11987 D70 3.13718 0.00008 0.00273 -0.00370 -0.00096 3.13622 D71 -0.00198 -0.00002 0.00068 -0.00178 -0.00109 -0.00308 D72 -3.13062 0.00008 0.00426 -0.00685 -0.00258 -3.13320 D73 0.02097 -0.00001 0.00208 -0.00390 -0.00182 0.01915 D74 -0.01172 0.00004 0.00125 -0.00005 0.00121 -0.01051 D75 3.13987 -0.00005 -0.00093 0.00290 0.00197 -3.14134 D76 3.14133 0.00006 -0.00036 0.00196 0.00160 -3.14025 D77 0.01161 -0.00001 -0.00193 0.00221 0.00027 0.01188 D78 0.00213 -0.00004 -0.00238 0.00385 0.00147 0.00360 D79 -3.12760 -0.00010 -0.00395 0.00409 0.00014 -3.12745 D80 -3.10373 0.00012 0.00121 0.00402 0.00523 -3.09850 D81 -0.00733 0.00002 0.00120 -0.00074 0.00046 -0.00687 D82 0.04992 0.00006 -0.00038 0.00427 0.00389 0.05381 D83 -3.13687 -0.00005 -0.00039 -0.00049 -0.00089 -3.13775 D84 -1.54121 -0.00012 -0.00674 0.02633 0.01958 -1.52163 D85 1.64707 -0.00001 -0.00670 0.03123 0.02453 1.67160 D86 -0.00637 0.00000 0.00074 -0.00108 -0.00034 -0.00671 D87 3.14047 0.00003 0.00056 -0.00039 0.00017 3.14064 D88 3.09005 -0.00009 0.00071 -0.00581 -0.00510 3.08495 D89 -0.04629 -0.00007 0.00053 -0.00511 -0.00459 -0.05088 D90 1.45201 0.00047 0.01050 -0.00052 0.00999 1.46200 D91 1.14884 -0.00009 0.00018 -0.02914 -0.02896 1.11988 D92 -2.02279 -0.00007 -0.00126 -0.03005 -0.03131 -2.05410 D93 -0.02411 0.00003 -0.00092 0.00191 0.00099 -0.02312 D94 3.12356 0.00004 -0.00107 0.00158 0.00050 3.12406 D95 -3.13643 0.00001 0.00047 0.00283 0.00330 -3.13313 D96 0.01123 0.00002 0.00032 0.00250 0.00282 0.01405 D97 -3.11073 -0.00006 0.00031 -0.00165 -0.00135 -3.11208 D98 0.03108 -0.00005 0.00010 -0.00075 -0.00064 0.03044 D99 0.00201 -0.00004 -0.00107 -0.00249 -0.00356 -0.00155 D100 -3.13936 -0.00003 -0.00127 -0.00159 -0.00286 3.14097 D101 -0.01651 0.00001 0.00073 -0.00160 -0.00087 -0.01737 D102 3.13220 -0.00001 -0.00015 0.00042 0.00027 3.13247 D103 3.13108 0.00002 0.00058 -0.00193 -0.00135 3.12973 D104 -0.00340 -0.00000 -0.00030 0.00009 -0.00021 -0.00361 D105 -3.08966 -0.00003 -0.00517 0.00544 0.00027 -3.08939 D106 0.00798 -0.00002 -0.00102 0.00059 -0.00042 0.00755 D107 0.04469 -0.00001 -0.00428 0.00340 -0.00089 0.04381 D108 -3.14086 -0.00000 -0.00012 -0.00145 -0.00158 3.14075 D109 3.10288 0.00002 0.00444 -0.00539 -0.00095 3.10193 D110 -0.04691 0.00001 0.00411 -0.00406 0.00006 -0.04685 D111 0.00526 0.00000 0.00027 -0.00059 -0.00032 0.00494 D112 3.13866 -0.00000 -0.00005 0.00074 0.00069 3.13935 D113 -0.01032 0.00003 0.00078 0.00160 0.00237 -0.00795 D114 3.13105 0.00002 0.00098 0.00070 0.00168 3.13273 D115 3.13932 0.00004 0.00110 0.00029 0.00139 3.14070 D116 -0.00250 0.00003 0.00130 -0.00061 0.00070 -0.00180 D117 0.01615 -0.00003 -0.00199 0.00149 -0.00050 0.01565 D118 -3.13531 0.00006 0.00016 -0.00141 -0.00125 -3.13656 D119 -3.13060 -0.00006 -0.00181 0.00080 -0.00101 -3.13161 D120 0.00113 0.00003 0.00034 -0.00210 -0.00176 -0.00063 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.257429 0.001800 NO RMS Displacement 0.034118 0.001200 NO Predicted change in Energy=-2.216818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508543 -2.301514 -0.541788 2 16 0 4.236223 -1.424713 1.372998 3 6 0 3.708796 0.212678 0.926411 4 6 0 2.415048 0.645061 1.214197 5 9 0 1.547864 -0.174786 1.818387 6 6 0 2.005608 1.931263 0.902952 7 9 0 0.757355 2.299640 1.212089 8 6 0 2.868730 2.831615 0.281696 9 16 0 2.377104 4.509230 -0.031658 10 16 0 1.445328 4.334945 -1.929234 11 6 0 -0.192453 3.816150 -1.468699 12 6 0 -1.059626 4.657721 -0.770233 13 9 0 -0.660113 5.883637 -0.410315 14 6 0 -2.337550 4.248507 -0.430506 15 6 0 -2.809851 2.984470 -0.790371 16 6 0 -1.945997 2.146494 -1.496522 17 6 0 -0.661396 2.551766 -1.825389 18 9 0 0.127109 1.702739 -2.493923 19 9 0 -2.344365 0.921429 -1.862936 20 9 0 -3.121834 5.095570 0.246350 21 6 0 4.163433 2.398064 -0.010231 22 6 0 4.575791 1.117616 0.312010 23 9 0 5.829912 0.751206 0.014367 24 9 0 5.035817 3.220722 -0.607360 25 16 0 -4.475648 2.486396 -0.421172 26 16 0 -4.217051 1.490096 1.434777 27 6 0 -3.700409 -0.123196 0.895227 28 6 0 -2.411749 -0.582250 1.170511 29 9 0 -1.540791 0.197234 1.819924 30 6 0 -2.004743 -1.848379 0.777613 31 9 0 -0.758315 -2.239636 1.068259 32 6 0 -2.863938 -2.699896 0.082355 33 16 0 -2.363786 -4.345974 -0.363838 34 16 0 -1.404708 -4.013346 -2.226706 35 6 0 0.228229 -3.535888 -1.709535 36 6 0 1.071730 -4.413165 -1.025547 37 9 0 0.649588 -5.645673 -0.717149 38 6 0 2.347368 -4.032611 -0.648173 39 6 0 2.843796 -2.763845 -0.956428 40 6 0 2.005215 -1.890730 -1.649886 41 6 0 0.721117 -2.267187 -2.015292 42 9 0 -0.042902 -1.385625 -2.670087 43 9 0 2.426267 -0.660627 -1.970328 44 9 0 3.107273 -4.912363 0.014745 45 6 0 -4.151515 -2.237102 -0.197490 46 6 0 -4.562702 -0.979556 0.208675 47 9 0 -5.809575 -0.586108 -0.079911 48 9 0 -5.018087 -3.010253 -0.862436 49 17 0 3.037159 2.600577 4.152088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123521 0.000000 3 C 3.019332 1.777264 0.000000 4 C 4.018521 2.761496 1.394116 0.000000 5 F 4.342697 2.997994 2.369679 1.337611 0.000000 6 C 5.125267 4.056990 2.419698 1.385219 2.341579 7 F 6.190163 5.098943 3.626021 2.342132 2.667449 8 C 5.451250 4.601880 2.824925 2.420000 3.625542 9 S 7.154684 6.375034 4.599093 4.060221 5.103950 10 S 7.439817 7.201909 5.501916 4.943355 5.864541 11 C 7.770736 7.426645 5.825916 4.904364 5.455382 12 C 8.915585 8.344787 6.736086 5.666812 6.070674 13 F 9.681373 8.975872 7.282443 6.287951 6.822518 14 C 9.475450 8.868627 7.395095 6.186846 6.302339 15 C 9.031186 8.588843 7.288548 6.065534 5.981321 16 C 7.896669 7.694642 6.448793 5.349861 5.346403 17 C 7.206263 7.073099 5.669419 4.726427 5.058855 18 F 6.248346 6.451267 5.171792 4.483692 4.913212 19 F 7.687337 7.699337 6.702502 5.674253 5.468388 20 F 10.656485 9.895677 8.423931 7.169436 7.214847 21 C 4.742119 4.065987 2.420724 2.762081 4.099342 22 C 3.524762 2.775687 1.395737 2.388736 3.620472 23 F 3.372599 3.019991 2.370859 3.621071 4.737920 24 F 5.547740 5.112850 3.627916 4.101284 5.438708 25 S 10.181077 9.716610 8.600633 7.317557 6.955588 26 S 9.716949 8.941911 8.044208 6.689356 6.012755 27 C 8.613766 8.056819 7.416879 6.171773 5.329095 28 C 7.333367 6.704198 6.176775 4.980579 4.032902 29 F 6.958151 6.017005 5.325107 4.026925 3.110979 30 C 6.661009 6.283600 6.075740 5.093369 4.062652 31 F 5.507801 5.069751 5.097945 4.291039 3.185084 32 C 7.409571 7.328311 7.238532 6.351181 5.371590 33 S 7.172195 7.423643 7.702097 7.087869 6.120614 34 S 6.382465 7.174886 7.345021 6.937659 6.309913 35 C 4.605258 5.479333 5.754503 5.550741 5.048236 36 C 4.062606 4.969696 5.671214 5.692680 5.126258 37 F 5.109372 5.920234 6.810309 6.813243 6.096429 38 C 2.771044 3.801846 4.728136 5.035238 4.648219 39 C 1.776811 3.026277 3.626706 4.063999 4.010271 40 C 2.768262 3.785815 3.736819 3.847230 3.896480 41 C 4.064110 4.954416 4.871300 4.666925 4.445081 42 F 5.107265 5.887187 5.437334 5.025223 4.913559 43 F 3.011496 3.877834 3.286128 3.441823 3.919438 44 F 3.014932 3.909358 5.240134 5.727375 5.303727 45 C 8.667138 8.572080 8.309576 7.308863 6.387474 46 C 9.197731 8.886782 8.387744 7.234602 6.370074 47 F 10.469933 10.184904 9.604693 8.416349 7.609509 48 F 9.558337 9.651598 9.473422 8.539627 7.637957 49 Cl 6.944634 5.036274 4.069171 3.583611 3.920051 6 7 8 9 10 6 C 0.000000 7 F 1.337685 0.000000 8 C 1.393403 2.367812 0.000000 9 S 2.767204 3.008784 1.776029 0.000000 10 S 3.756710 3.805744 3.028909 2.121174 0.000000 11 C 3.742859 3.223129 3.661152 3.024578 1.778642 12 C 4.430437 3.576530 4.457937 3.518332 2.778896 13 F 4.944895 4.181679 4.716614 3.355154 3.022986 14 C 5.100073 4.009319 5.442442 4.738673 4.069868 15 C 5.212028 4.147747 5.780916 5.459400 4.607314 16 C 4.628064 3.829901 5.178132 5.139801 4.059267 17 C 3.865459 3.361948 4.120669 4.035049 2.762028 18 F 3.888410 3.806313 4.061392 4.359085 2.997512 19 F 5.252824 4.579947 5.951859 6.206301 5.100810 20 F 6.060909 4.878318 6.404186 5.537093 5.115729 21 C 2.389145 3.620100 1.396224 2.765583 3.849957 22 C 2.759906 4.097289 2.419250 4.056523 5.017388 23 F 4.099686 5.437189 3.628797 5.103602 5.987098 24 F 3.622971 4.739623 2.374466 3.010057 3.985029 25 S 6.638384 5.485138 7.386007 7.155682 6.383521 26 S 6.260906 5.044766 7.303257 7.399222 7.174418 27 C 6.064610 5.083522 7.229172 7.697704 7.370971 28 C 5.089437 4.283717 6.350427 7.092354 6.975978 29 F 4.052733 3.173492 5.361902 6.113229 6.331962 30 C 5.512197 5.002401 6.774882 7.763678 7.580469 31 F 5.006296 4.787794 6.284245 7.522491 7.554213 32 C 6.770044 6.275780 7.968741 8.913642 8.491481 33 S 7.752423 7.509278 8.905825 10.049927 9.608234 34 S 7.534148 7.506905 8.450317 9.578865 8.826390 35 C 6.314579 6.547461 7.175120 8.494520 7.967409 36 C 6.696492 7.082909 7.577924 9.071987 8.802593 37 F 7.865970 8.176892 8.819676 10.323578 10.085389 38 C 6.171757 6.788676 6.946515 8.564112 8.512977 39 C 5.118975 5.890211 5.730859 7.346471 7.300335 40 C 4.596152 5.225635 5.174670 6.611842 6.257039 41 C 5.271911 5.592245 5.990507 7.252374 6.642291 42 F 5.288170 5.412289 5.914029 6.896887 5.957232 43 F 3.892375 4.655773 4.178892 5.521619 5.091136 44 F 6.988405 7.679110 7.752249 9.449959 9.594468 45 C 7.516408 6.831247 8.672102 9.389535 8.804282 46 C 7.217866 6.329532 8.352039 8.851296 8.301265 47 F 8.269236 7.288441 9.334055 9.642952 8.959374 48 F 8.767409 8.115069 9.881212 10.579304 9.842038 49 Cl 3.474042 3.732515 3.880938 4.645681 6.521077 11 12 13 14 15 11 C 0.000000 12 C 1.395738 0.000000 13 F 2.369258 1.338664 0.000000 14 C 2.422028 1.384183 2.342617 0.000000 15 C 2.828885 2.421459 3.629185 1.396552 0.000000 16 C 2.421454 2.760328 4.098729 2.389176 1.395384 17 C 1.394920 2.388931 3.619917 2.762992 2.423707 18 F 2.370593 3.620962 4.737198 4.100386 3.629141 19 F 3.628438 4.099321 5.437860 3.622340 2.371331 20 F 3.627613 2.340482 2.666895 1.338190 2.372523 21 C 4.807477 5.741428 5.964552 6.772263 7.041249 22 C 5.761003 6.742516 7.116980 7.625490 7.697279 23 F 6.918255 7.958781 8.285085 8.895868 8.959944 24 F 5.332096 6.264657 6.290752 7.446756 7.851358 25 S 4.605574 4.062721 5.108783 2.770664 1.777432 26 S 5.480701 4.986507 5.946375 3.823694 3.027318 27 C 5.780341 5.710049 6.857833 4.767257 3.645809 28 C 5.588973 5.749089 6.882945 5.089692 4.089626 29 F 5.072436 5.180384 6.171283 4.702347 4.024033 30 C 6.357452 6.754141 7.937460 6.224333 5.144240 31 F 6.590061 7.144535 8.257323 6.843704 5.912242 32 C 7.211203 7.623449 8.875618 6.987160 5.751226 33 S 8.517962 9.106729 10.370612 8.594779 7.356380 34 S 7.958966 8.799307 10.089795 8.506159 7.280585 35 C 7.368001 8.347221 9.550109 8.295538 7.251888 36 C 8.337635 9.321418 10.459537 9.327477 8.357451 37 F 9.528900 10.444336 11.607516 10.339243 9.297981 38 C 8.290175 9.335115 10.365012 9.516971 8.709567 39 C 7.264817 8.387552 9.346366 8.734760 8.064393 40 C 6.118092 7.283492 8.311515 7.618184 6.905882 41 C 6.175788 7.257793 8.421382 7.370295 6.445779 42 F 5.340801 6.416012 7.637387 6.482636 5.503370 43 F 5.210648 6.471206 7.401808 7.011747 6.488141 44 F 9.448583 10.467366 11.442355 10.666109 9.900533 45 C 7.343841 7.578021 8.842035 6.738537 5.423688 46 C 6.701601 6.708853 7.919392 5.717735 4.447931 47 F 7.270534 7.108889 8.275489 5.962497 4.717216 48 F 8.381770 8.629933 9.914516 7.749931 6.388913 49 Cl 6.595548 6.726421 6.727839 7.252816 7.665691 16 17 18 19 20 16 C 0.000000 17 C 1.386579 0.000000 18 F 2.342968 1.337731 0.000000 19 F 1.339306 2.343458 2.667729 0.000000 20 F 3.621774 4.100829 5.438385 4.740992 0.000000 21 C 6.292653 5.157266 4.790000 6.925634 7.772868 22 C 6.845663 5.835528 5.292107 7.256545 8.664979 23 F 8.043282 6.983108 6.302293 8.388805 9.952943 24 F 7.119713 5.864242 5.473464 7.831368 8.413747 25 S 2.769665 4.065048 5.108404 3.011673 3.014330 26 S 3.765774 4.939485 5.861026 3.834742 3.951114 27 C 3.734959 4.877784 5.428653 3.246160 5.290682 28 C 3.843960 4.675597 5.009496 3.386353 5.796200 29 F 3.868154 4.427806 4.863919 3.838443 5.382335 30 C 4.597189 5.285970 5.278085 3.841832 7.053266 31 F 5.217934 5.598226 5.386598 4.593451 7.750291 32 C 5.179089 6.005883 5.913270 4.143441 7.801455 33 S 6.603761 7.253488 6.879590 5.476605 9.491561 34 S 6.226539 6.619234 5.923808 5.036595 9.593585 35 C 6.087865 6.153405 5.297991 5.148733 9.463112 36 C 7.235857 7.221754 6.360245 6.389743 10.469945 37 F 8.249991 8.375254 7.578196 7.307763 11.424809 38 C 7.571923 7.334338 6.421104 6.930406 10.678765 39 C 6.880789 6.426289 5.449280 6.428065 9.940112 40 C 5.651086 5.184340 4.141582 5.183867 8.870780 41 C 5.182972 5.016942 4.042554 4.425795 8.607757 42 F 4.180298 4.074199 3.098053 3.357190 7.745406 43 F 5.217386 4.458042 3.338529 5.027263 8.296318 44 F 8.811749 8.561669 7.676872 8.202388 11.790426 45 C 5.076190 6.145262 6.253205 4.001976 7.417905 46 C 4.418940 5.641617 6.040950 3.581387 6.243772 47 F 4.939750 6.276679 6.805181 4.178459 6.293796 48 F 6.035879 7.130504 7.165688 4.858797 8.398187 49 Cl 7.546180 7.029362 7.310538 8.243838 7.707981 21 22 23 24 25 21 C 0.000000 22 C 1.383267 0.000000 23 F 2.343054 1.340025 0.000000 24 F 1.339546 2.340923 2.667516 0.000000 25 S 8.649300 9.183663 10.459692 9.541586 0.000000 26 S 8.552483 8.872058 10.173740 9.632287 2.122271 27 C 8.307624 8.388996 9.610802 9.474239 3.023884 28 C 7.315014 7.242395 8.428508 8.549249 4.026130 29 F 6.382107 6.366592 7.608823 7.634459 4.344670 30 C 7.529898 7.233073 8.289886 8.785410 5.131543 31 F 6.847993 6.347893 7.311674 8.136043 6.194542 32 C 8.682264 8.365149 9.354024 9.896240 5.454244 33 S 9.392107 8.858065 9.657172 10.586233 7.151541 34 S 8.776282 8.278782 8.947798 9.820102 7.411968 35 C 7.320195 6.681545 7.261534 8.365374 7.749468 36 C 7.548664 6.682592 7.098763 8.611916 8.873704 37 F 8.806165 7.887732 8.263833 9.892625 9.616974 38 C 6.712573 5.693211 5.954156 7.735649 9.439414 39 C 5.411288 4.435593 4.713270 6.382935 9.023625 40 C 5.073473 4.416678 4.937396 6.033105 7.916474 41 C 6.134686 5.633093 6.271363 7.121521 7.221090 42 F 6.251750 6.040815 6.801638 7.160074 6.300747 43 F 4.026824 3.604396 4.185342 4.871581 7.742098 44 F 7.386369 6.213337 6.284010 8.381729 10.603412 45 C 9.521459 9.363738 10.421312 10.694060 4.739887 46 C 9.359576 9.376613 10.537539 10.509036 3.523792 47 F 10.410140 10.531482 11.716440 11.506203 3.366913 48 F 10.690016 10.510049 11.515053 11.830938 5.540948 49 Cl 4.316759 4.394629 5.323568 5.199188 8.796023 26 27 28 29 30 26 S 0.000000 27 C 1.777848 0.000000 28 C 2.761082 1.395406 0.000000 29 F 2.997031 2.371010 1.337123 0.000000 30 C 4.058520 2.421853 1.386761 2.342263 0.000000 31 F 5.099813 3.628385 2.343336 2.667509 1.338335 32 C 4.606082 2.828396 2.423424 3.628116 1.395235 33 S 6.381953 4.604743 4.064744 5.107531 2.769441 34 S 7.183565 5.490899 4.932305 5.841465 3.751407 35 C 7.409975 5.819403 4.897767 5.433481 3.744296 36 C 8.298969 6.698247 5.624340 6.014794 4.392516 37 F 8.901357 7.212488 6.210740 6.736027 4.868185 38 C 8.827829 7.364864 6.153194 6.253069 5.073914 39 C 8.583091 7.295771 6.074865 5.975009 5.230039 40 C 7.724100 6.492759 5.401511 5.382689 4.687676 41 C 7.099694 5.711191 4.775269 5.089055 3.925051 42 F 6.522515 5.261421 4.583343 4.990923 3.993694 43 F 7.768786 6.785013 5.768658 5.553332 5.347503 44 F 9.831261 8.369940 7.109520 7.139409 6.008550 45 C 4.069471 2.422008 2.763467 4.100223 2.389678 46 C 2.778846 1.395799 2.389473 3.621174 2.760742 47 F 3.023415 2.369338 3.620607 4.737669 4.099442 48 F 5.115856 3.627775 4.101350 5.438254 3.622147 49 Cl 7.825632 7.963725 6.979312 5.672097 7.523369 31 32 33 34 35 31 F 0.000000 32 C 2.370125 0.000000 33 S 3.010830 1.777305 0.000000 34 S 3.797455 3.030885 2.121497 0.000000 35 C 3.220199 3.670320 3.030789 1.778177 0.000000 36 C 3.529493 4.433083 3.499306 2.781256 1.396047 37 F 4.095236 4.654210 3.300677 3.027108 2.369296 38 C 3.975697 5.428399 4.730118 4.070653 2.421564 39 C 4.165257 5.801844 5.474779 4.607022 2.829207 40 C 3.891934 5.231067 5.174004 4.057807 2.422351 41 C 3.420200 4.176120 4.070047 2.759148 1.395002 42 F 3.900818 4.154695 4.412364 2.992661 2.370612 43 F 4.676308 6.029793 6.253576 5.097336 3.628569 44 F 4.816236 6.368276 5.513312 5.117646 3.627219 45 C 3.621592 1.396547 2.769655 3.849377 4.811993 46 C 4.098786 2.421017 4.061499 5.010777 5.759113 47 F 5.437617 3.629215 5.107903 5.979761 6.914619 48 F 4.739946 2.372616 3.012983 3.990481 5.340197 49 Cl 6.880647 8.915195 9.890317 10.206037 8.938956 36 37 38 39 40 36 C 0.000000 37 F 1.338801 0.000000 38 C 1.383649 2.342901 0.000000 39 C 2.421828 3.629977 1.396863 0.000000 40 C 2.761136 4.099673 2.389174 1.395146 0.000000 41 C 2.389089 3.620008 2.762323 2.423557 1.387137 42 F 3.621175 4.737247 4.099763 3.628931 2.343229 43 F 4.099869 5.438541 3.622788 2.371888 1.339075 44 F 2.339838 2.667138 1.338237 2.372494 3.621573 45 C 5.718673 5.910921 6.757400 7.056049 6.335199 46 C 6.712660 7.056753 7.602921 7.706969 6.886365 47 F 7.930508 8.229584 8.873389 8.966140 8.076992 48 F 6.251451 6.252127 7.439157 7.866305 7.155430 49 Cl 8.936632 9.869681 8.216904 7.410220 7.409431 41 42 43 44 45 41 C 0.000000 42 F 1.337771 0.000000 43 F 2.343202 2.666848 0.000000 44 F 4.100213 5.437812 4.741471 0.000000 45 C 5.200754 4.870262 6.992528 7.738996 0.000000 46 C 5.875608 5.374082 7.327719 8.621664 1.384004 47 F 7.015815 6.372029 8.450345 9.911388 2.342812 48 F 5.900821 5.537101 7.884579 8.391003 1.338231 49 Cl 8.191200 8.480487 6.963664 8.577109 9.695309 46 47 48 49 46 C 0.000000 47 F 1.338946 0.000000 48 F 2.340594 2.667447 0.000000 49 Cl 9.280397 10.311619 11.023332 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.266696 4.490814 -0.457703 2 16 0 -2.720433 3.536980 1.384487 3 6 0 -3.116629 1.895528 0.830111 4 6 0 -2.301775 0.815999 1.168033 5 9 0 -1.200562 1.005426 1.903324 6 6 0 -2.621334 -0.472211 0.771515 7 9 0 -1.812174 -1.474123 1.133224 8 6 0 -3.760806 -0.730572 0.012287 9 16 0 -4.223031 -2.391083 -0.415884 10 16 0 -3.145914 -2.683681 -2.219654 11 6 0 -1.548755 -3.161900 -1.600012 12 6 0 -1.355404 -4.365961 -0.921089 13 9 0 -2.390101 -5.186680 -0.702358 14 6 0 -0.104669 -4.734683 -0.456688 15 6 0 1.011359 -3.921852 -0.666800 16 6 0 0.819668 -2.722325 -1.353449 17 6 0 -0.435685 -2.347062 -1.807176 18 9 0 -0.562599 -1.180873 -2.450153 19 9 0 1.853653 -1.901450 -1.578790 20 9 0 0.018882 -5.897232 0.194438 21 6 0 -4.575378 0.350609 -0.329710 22 6 0 -4.262552 1.635190 0.077007 23 9 0 -5.078916 2.638235 -0.273874 24 9 0 -5.683213 0.161410 -1.058606 25 16 0 2.630588 -4.429308 -0.137793 26 16 0 2.752194 -3.523721 1.777712 27 6 0 3.251109 -1.871522 1.351018 28 6 0 2.393963 -0.793475 1.575230 29 9 0 1.175719 -0.993855 2.088678 30 6 0 2.780926 0.502890 1.270594 31 9 0 1.920730 1.500563 1.506919 32 6 0 4.033236 0.771672 0.717280 33 16 0 4.553521 2.438805 0.387452 34 16 0 3.775105 2.754190 -1.560714 35 6 0 2.098494 3.227857 -1.205005 36 6 0 1.794550 4.397261 -0.505676 37 9 0 2.779353 5.186186 -0.058297 38 6 0 0.483588 4.761948 -0.254943 39 6 0 -0.582811 3.983281 -0.710683 40 6 0 -0.279699 2.820401 -1.419391 41 6 0 1.034813 2.447216 -1.658008 42 9 0 1.266954 1.316576 -2.334319 43 9 0 -1.260991 2.033341 -1.878440 44 9 0 0.253024 5.888523 0.429563 45 6 0 4.887951 -0.308741 0.488123 46 6 0 4.507679 -1.600705 0.807008 47 9 0 5.366840 -2.600532 0.572563 48 9 0 6.100795 -0.110684 -0.041636 49 17 0 -4.195465 -0.589675 3.866233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513825 0.0487512 0.0306154 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9779.3567573479 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9779.1812687809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.91D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997298 0.001447 0.001410 -0.073441 Ang= 8.43 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81557388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 5192. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3967 2270. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 5192. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 5208 5206. Error on total polarization charges = 0.03227 SCF Done: E(RB3LYP) = -6158.91725131 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000183366 -0.000054032 0.000071436 2 16 -0.000230447 0.000008074 -0.000135449 3 6 -0.000070217 0.000173734 -0.000024989 4 6 0.000310065 -0.000391280 0.000351911 5 9 -0.000052124 -0.000062797 -0.000114953 6 6 0.000193476 0.000310627 -0.000015434 7 9 -0.000174949 0.000018577 0.000034964 8 6 0.000248307 0.000064518 -0.000023048 9 16 -0.000153545 0.000000980 0.000199618 10 16 -0.000085711 -0.000102948 -0.000154200 11 6 -0.000075134 0.000257982 0.000030350 12 6 0.000040239 -0.000068580 -0.000064375 13 9 -0.000000727 -0.000021371 0.000049028 14 6 -0.000233179 0.000132278 -0.000005732 15 6 0.000185585 0.000048465 0.000026527 16 6 -0.000150437 -0.000060784 -0.000099753 17 6 -0.000000520 0.000060438 0.000017520 18 9 0.000022949 -0.000153677 -0.000064096 19 9 0.000033435 -0.000008318 0.000030754 20 9 0.000082390 -0.000115347 0.000039324 21 6 0.000018257 -0.000421446 -0.000118169 22 6 0.000176944 0.000459014 0.000060411 23 9 0.000007435 -0.000112815 -0.000013338 24 9 -0.000102464 0.000034921 0.000051611 25 16 0.000068523 -0.000020474 -0.000096363 26 16 -0.000005226 0.000133087 0.000099451 27 6 0.000038846 -0.000237125 -0.000141770 28 6 0.000160929 0.000028104 -0.000055120 29 9 -0.000153753 0.000011731 0.000178387 30 6 -0.000096400 0.000030825 -0.000149918 31 9 0.000138316 -0.000027358 0.000015526 32 6 -0.000057383 0.000135785 0.000047057 33 16 0.000067720 0.000070779 -0.000048685 34 16 -0.000147106 -0.000052833 0.000138241 35 6 0.000135773 -0.000027008 0.000037701 36 6 -0.000203509 0.000118430 -0.000140082 37 9 0.000055435 -0.000062809 -0.000001406 38 6 0.000277931 -0.000030245 0.000042484 39 6 -0.000212538 -0.000221822 -0.000092603 40 6 -0.000047301 0.000123486 -0.000045456 41 6 0.000066472 -0.000004771 0.000244591 42 9 -0.000127048 0.000154609 -0.000093991 43 9 0.000012311 -0.000171436 0.000063529 44 9 -0.000039101 0.000067072 0.000008372 45 6 0.000006869 -0.000330003 -0.000096587 46 6 -0.000159168 0.000332801 -0.000061231 47 9 0.000117294 -0.000099780 0.000085875 48 9 0.000032464 0.000074853 0.000019600 49 17 -0.000103344 0.000007889 -0.000087521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459014 RMS 0.000136596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441450 RMS 0.000097378 Search for a local minimum. Step number 23 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.73D-05 DEPred=-2.22D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.4884D-01 3.3059D-01 Trust test= 1.23D+00 RLast= 1.10D-01 DXMaxT set to 3.31D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00358 0.00404 0.00919 0.01039 0.01207 Eigenvalues --- 0.01453 0.01566 0.01595 0.01672 0.01857 Eigenvalues --- 0.01884 0.02032 0.02067 0.02099 0.02130 Eigenvalues --- 0.02145 0.02187 0.02269 0.02305 0.02322 Eigenvalues --- 0.02331 0.02341 0.02343 0.02364 0.02382 Eigenvalues --- 0.02401 0.02411 0.02414 0.02432 0.02438 Eigenvalues --- 0.02450 0.02464 0.02485 0.02509 0.02528 Eigenvalues --- 0.02567 0.02654 0.02701 0.02732 0.02915 Eigenvalues --- 0.03088 0.03633 0.04133 0.05131 0.09352 Eigenvalues --- 0.10306 0.11958 0.12704 0.13890 0.17489 Eigenvalues --- 0.18475 0.20905 0.23426 0.24478 0.24613 Eigenvalues --- 0.24892 0.24964 0.24977 0.24983 0.24991 Eigenvalues --- 0.24994 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25029 0.25064 0.25069 0.25122 0.25167 Eigenvalues --- 0.25372 0.25407 0.25669 0.25686 0.26184 Eigenvalues --- 0.26857 0.27306 0.27563 0.27973 0.28367 Eigenvalues --- 0.28935 0.29147 0.29441 0.29583 0.29947 Eigenvalues --- 0.30007 0.30185 0.30401 0.31044 0.33470 Eigenvalues --- 0.39657 0.43362 0.43529 0.44106 0.44403 Eigenvalues --- 0.44715 0.45090 0.45348 0.45923 0.47055 Eigenvalues --- 0.48066 0.48245 0.48400 0.48759 0.49166 Eigenvalues --- 0.49335 0.49712 0.50187 0.50214 0.50356 Eigenvalues --- 0.50713 0.50997 0.51327 0.52361 0.53001 Eigenvalues --- 0.53992 0.54034 0.54784 0.54861 0.55376 Eigenvalues --- 0.55875 0.56482 0.56544 0.56834 0.57001 Eigenvalues --- 0.57135 0.57340 0.57947 0.58593 0.59797 Eigenvalues --- 0.60312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.73714447D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47350 0.00000 0.52650 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01934192 RMS(Int)= 0.00014576 Iteration 2 RMS(Cart)= 0.00018481 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01287 -0.00001 -0.00089 0.00000 -0.00089 4.01199 R2 3.35769 0.00016 -0.00005 0.00000 -0.00005 3.35764 R3 3.35854 0.00002 -0.00019 0.00000 -0.00019 3.35836 R4 2.63450 -0.00021 -0.00002 0.00000 -0.00002 2.63448 R5 2.63756 0.00016 0.00012 0.00000 0.00012 2.63768 R6 2.52772 0.00002 0.00015 0.00000 0.00015 2.52787 R7 2.61768 0.00027 0.00002 0.00000 0.00003 2.61771 R8 2.52786 0.00018 -0.00042 0.00000 -0.00042 2.52744 R9 2.63315 -0.00005 0.00067 0.00000 0.00067 2.63382 R10 6.56499 -0.00011 -0.00406 0.00000 -0.00406 6.56092 R11 3.35621 0.00010 -0.00045 0.00000 -0.00045 3.35576 R12 2.63848 0.00008 0.00002 0.00000 0.00002 2.63850 R13 4.00844 0.00023 0.00095 0.00000 0.00095 4.00939 R14 3.36115 -0.00003 -0.00011 0.00000 -0.00011 3.36104 R15 2.63756 -0.00003 0.00018 0.00000 0.00018 2.63774 R16 2.63602 0.00012 0.00013 0.00000 0.00013 2.63615 R17 2.52971 -0.00001 -0.00004 0.00000 -0.00004 2.52967 R18 2.61573 -0.00001 -0.00030 0.00000 -0.00030 2.61543 R19 2.63910 -0.00010 0.00015 0.00000 0.00015 2.63925 R20 2.52881 -0.00010 0.00019 0.00000 0.00019 2.52900 R21 2.63689 -0.00003 0.00009 0.00000 0.00009 2.63699 R22 3.35886 -0.00009 -0.00085 0.00000 -0.00085 3.35801 R23 2.62025 0.00000 0.00009 0.00000 0.00009 2.62035 R24 2.53092 -0.00001 -0.00006 0.00000 -0.00006 2.53086 R25 2.52794 0.00014 0.00013 0.00000 0.00013 2.52808 R26 2.61400 -0.00014 0.00004 0.00000 0.00004 2.61404 R27 2.53138 -0.00007 0.00019 0.00000 0.00019 2.53157 R28 2.53228 0.00004 0.00048 0.00000 0.00048 2.53276 R29 4.01051 0.00003 -0.00064 0.00000 -0.00064 4.00987 R30 3.35965 0.00006 -0.00050 0.00000 -0.00050 3.35914 R31 2.63694 -0.00002 -0.00006 0.00000 -0.00006 2.63688 R32 2.63768 -0.00009 0.00029 0.00000 0.00029 2.63797 R33 2.52680 -0.00000 0.00039 0.00000 0.00039 2.52719 R34 2.62060 -0.00001 0.00033 0.00000 0.00033 2.62093 R35 2.52909 0.00014 -0.00012 0.00000 -0.00012 2.52896 R36 2.63661 -0.00000 0.00012 0.00000 0.00012 2.63674 R37 3.35862 -0.00005 -0.00033 0.00000 -0.00033 3.35829 R38 2.63909 -0.00004 0.00018 0.00000 0.00018 2.63927 R39 4.00905 -0.00018 0.00043 0.00000 0.00043 4.00948 R40 3.36027 0.00006 -0.00016 0.00000 -0.00016 3.36011 R41 2.63815 -0.00003 0.00012 0.00000 0.00012 2.63827 R42 2.63617 0.00002 0.00006 0.00000 0.00006 2.63623 R43 2.52997 0.00004 -0.00009 0.00000 -0.00009 2.52988 R44 2.61472 0.00012 0.00004 0.00000 0.00003 2.61475 R45 2.63969 -0.00015 0.00005 0.00000 0.00005 2.63973 R46 2.52890 -0.00006 0.00017 0.00000 0.00017 2.52907 R47 2.63644 -0.00000 0.00008 0.00000 0.00008 2.63652 R48 2.62131 -0.00004 -0.00006 0.00000 -0.00006 2.62125 R49 2.53049 -0.00017 0.00021 0.00000 0.00021 2.53070 R50 2.52802 0.00022 -0.00006 0.00000 -0.00006 2.52796 R51 2.61539 0.00010 -0.00051 0.00000 -0.00051 2.61488 R52 2.52889 -0.00008 0.00016 0.00000 0.00016 2.52905 R53 2.53024 -0.00016 0.00028 0.00000 0.00028 2.53052 A1 1.76982 -0.00029 -0.00074 0.00000 -0.00072 1.76910 A2 1.76388 0.00011 0.00100 0.00000 0.00100 1.76488 A3 2.10513 -0.00036 0.00016 0.00000 0.00017 2.10530 A4 2.12187 0.00025 0.00014 0.00000 0.00013 2.12200 A5 2.05583 0.00011 -0.00029 0.00000 -0.00029 2.05554 A6 2.09992 0.00001 -0.00018 0.00000 -0.00018 2.09974 A7 2.11285 -0.00005 0.00041 0.00000 0.00041 2.11326 A8 2.07028 0.00004 -0.00020 0.00000 -0.00020 2.07008 A9 2.07098 -0.00001 0.00001 0.00000 0.00001 2.07099 A10 2.11420 -0.00003 -0.00023 0.00000 -0.00023 2.11397 A11 1.45149 0.00010 0.01070 0.00000 0.01070 1.46219 A12 2.09800 0.00004 0.00023 0.00000 0.00023 2.09823 A13 1.57868 -0.00009 -0.01481 0.00000 -0.01480 1.56388 A14 1.67958 0.00007 0.00520 0.00000 0.00520 1.68478 A15 2.11478 -0.00015 -0.00021 0.00000 -0.00020 2.11457 A16 2.05666 -0.00002 -0.00019 0.00000 -0.00019 2.05648 A17 2.10960 0.00017 0.00058 0.00000 0.00057 2.11017 A18 1.77401 0.00026 0.00072 0.00000 0.00073 1.77474 A19 1.76891 0.00005 -0.00032 0.00000 -0.00032 1.76859 A20 2.12445 -0.00004 -0.00031 0.00000 -0.00031 2.12414 A21 2.10335 0.00002 0.00039 0.00000 0.00040 2.10374 A22 2.05514 0.00002 -0.00001 0.00000 -0.00001 2.05513 A23 2.09590 0.00001 -0.00000 0.00000 -0.00001 2.09589 A24 2.11551 0.00003 -0.00007 0.00000 -0.00007 2.11544 A25 2.07177 -0.00004 0.00007 0.00000 0.00007 2.07184 A26 2.11364 -0.00008 0.00024 0.00000 0.00024 2.11388 A27 2.06928 0.00006 0.00000 0.00000 0.00000 2.06928 A28 2.10025 0.00002 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-0.00409 0.00000 -0.00411 -1.43422 D2 -1.60431 -0.00017 -0.00172 0.00000 -0.00172 -1.60603 D3 1.58346 -0.00023 -0.00508 0.00000 -0.00508 1.57838 D4 1.97927 -0.00017 -0.01691 0.00000 -0.01691 1.96236 D5 -1.19181 -0.00008 -0.01641 0.00000 -0.01641 -1.20822 D6 -0.01304 -0.00001 -0.00236 0.00000 -0.00237 -0.01540 D7 3.11076 0.00014 0.00004 0.00000 0.00004 3.11080 D8 -3.12623 -0.00010 -0.00285 0.00000 -0.00285 -3.12909 D9 -0.00244 0.00005 -0.00045 0.00000 -0.00045 -0.00289 D10 -3.12110 -0.00015 -0.00103 0.00000 -0.00103 -3.12213 D11 0.02873 -0.00004 0.00035 0.00000 0.00035 0.02909 D12 -0.00819 -0.00007 -0.00054 0.00000 -0.00054 -0.00873 D13 -3.14154 0.00003 0.00084 0.00000 0.00084 -3.14070 D14 -3.13057 -0.00009 -0.00096 0.00000 -0.00095 -3.13153 D15 0.00989 -0.00000 0.00047 0.00000 0.00047 0.01036 D16 -1.61627 -0.00014 -0.01203 0.00000 -0.01203 -1.62830 D17 -0.00648 0.00006 0.00141 0.00000 0.00141 -0.00507 D18 3.13398 0.00014 0.00283 0.00000 0.00283 3.13682 D19 1.50782 0.00000 -0.00966 0.00000 -0.00967 1.49815 D20 -3.07824 -0.00007 -0.00259 0.00000 -0.00258 -3.08082 D21 -0.00651 -0.00002 0.00048 0.00000 0.00048 -0.00603 D22 0.06221 0.00002 -0.00114 0.00000 -0.00114 0.06107 D23 3.13394 0.00007 0.00193 0.00000 0.00193 3.13587 D24 -1.58141 0.00008 0.01303 0.00000 0.01303 -1.56838 D25 1.49032 0.00013 0.01610 0.00000 0.01610 1.50642 D26 -1.53405 0.00005 0.00622 0.00000 0.00622 -1.52783 D27 1.67952 0.00001 0.00308 0.00000 0.00309 1.68261 D28 -0.00411 0.00000 -0.00146 0.00000 -0.00146 -0.00558 D29 3.14117 0.00000 -0.00116 0.00000 -0.00116 3.14001 D30 3.06784 0.00003 0.00157 0.00000 0.00156 3.06940 D31 -0.07007 0.00003 0.00187 0.00000 0.00187 -0.06820 D32 1.46015 0.00044 0.00606 0.00000 0.00608 1.46623 D33 1.16686 -0.00001 0.00138 0.00000 0.00138 1.16824 D34 -1.99931 0.00003 0.00534 0.00000 0.00534 -1.99397 D35 -0.01833 -0.00002 0.00349 0.00000 0.00349 -0.01484 D36 3.12856 0.00003 0.00473 0.00000 0.00473 3.13329 D37 -3.13600 -0.00005 -0.00037 0.00000 -0.00037 -3.13637 D38 0.01089 -0.00001 0.00086 0.00000 0.00086 0.01175 D39 -3.11778 -0.00004 -0.00590 0.00000 -0.00590 -3.12368 D40 0.02539 -0.00001 -0.00416 0.00000 -0.00416 0.02123 D41 0.00019 -0.00001 -0.00209 0.00000 -0.00209 -0.00190 D42 -3.13982 0.00002 -0.00035 0.00000 -0.00035 -3.14018 D43 -0.01462 0.00003 0.00067 0.00000 0.00067 -0.01395 D44 3.13480 -0.00007 -0.00065 0.00000 -0.00065 3.13415 D45 3.13220 0.00007 0.00189 0.00000 0.00189 3.13409 D46 -0.00157 -0.00003 0.00057 0.00000 0.00057 -0.00100 D47 0.00675 -0.00003 -0.00098 0.00000 -0.00098 0.00577 D48 -3.09128 -0.00004 -0.00268 0.00000 -0.00268 -3.09396 D49 3.14038 0.00008 0.00036 0.00000 0.00036 3.14075 D50 0.04236 0.00006 -0.00135 0.00000 -0.00134 0.04101 D51 0.00432 0.00001 -0.00025 0.00000 -0.00025 0.00407 D52 3.13716 -0.00003 -0.00126 0.00000 -0.00126 3.13591 D53 3.10235 0.00002 0.00145 0.00000 0.00145 3.10380 D54 -0.04799 -0.00001 0.00045 0.00000 0.00045 -0.04755 D55 -1.63696 0.00023 0.00472 0.00000 0.00472 -1.63224 D56 1.54971 0.00021 0.00296 0.00000 0.00296 1.55266 D57 -0.00782 0.00001 0.00182 0.00000 0.00182 -0.00600 D58 3.13222 -0.00002 0.00011 0.00000 0.00011 3.13233 D59 -3.14081 0.00004 0.00281 0.00000 0.00281 -3.13800 D60 -0.00077 0.00001 0.00110 0.00000 0.00110 0.00033 D61 0.01162 0.00005 0.00152 0.00000 0.00152 0.01315 D62 -3.13810 -0.00006 0.00016 0.00000 0.00016 -3.13793 D63 -3.13359 0.00005 0.00123 0.00000 0.00123 -3.13237 D64 -0.00013 -0.00006 -0.00013 0.00000 -0.00014 -0.00026 D65 -1.44548 0.00017 -0.00281 0.00000 -0.00282 -1.44831 D66 1.98493 0.00004 0.00750 0.00000 0.00750 1.99243 D67 -1.17608 0.00001 0.00328 0.00000 0.00328 -1.17280 D68 -0.02402 0.00009 -0.00166 0.00000 -0.00166 -0.02569 D69 3.11987 -0.00000 -0.00305 0.00000 -0.00305 3.11682 D70 3.13622 0.00012 0.00239 0.00000 0.00239 3.13860 D71 -0.00308 0.00003 0.00100 0.00000 0.00100 -0.00208 D72 -3.13320 0.00005 0.00436 0.00000 0.00436 -3.12884 D73 0.01915 -0.00003 0.00260 0.00000 0.00260 0.02175 D74 -0.01051 0.00002 0.00025 0.00000 0.00025 -0.01026 D75 -3.14134 -0.00006 -0.00151 0.00000 -0.00151 3.14033 D76 -3.14025 0.00001 -0.00094 0.00000 -0.00094 -3.14120 D77 0.01188 -0.00006 -0.00137 0.00000 -0.00137 0.01051 D78 0.00360 -0.00008 -0.00230 0.00000 -0.00230 0.00130 D79 -3.12745 -0.00015 -0.00273 0.00000 -0.00274 -3.13019 D80 -3.09850 0.00008 -0.00189 0.00000 -0.00189 -3.10038 D81 -0.00687 0.00004 0.00045 0.00000 0.00045 -0.00642 D82 0.05381 0.00000 -0.00232 0.00000 -0.00232 0.05148 D83 -3.13775 -0.00003 0.00002 0.00000 0.00002 -3.13774 D84 -1.52163 -0.00010 -0.01235 0.00000 -0.01235 -1.53398 D85 1.67160 -0.00008 -0.01475 0.00000 -0.01475 1.65685 D86 -0.00671 0.00000 0.00080 0.00000 0.00080 -0.00591 D87 3.14064 -0.00000 0.00045 0.00000 0.00045 3.14110 D88 3.08495 -0.00002 0.00312 0.00000 0.00312 3.08806 D89 -0.05088 -0.00002 0.00277 0.00000 0.00277 -0.04812 D90 1.46200 0.00030 0.00255 0.00000 0.00256 1.46456 D91 1.11988 0.00015 0.01266 0.00000 0.01266 1.13255 D92 -2.05410 0.00012 0.01230 0.00000 0.01229 -2.04180 D93 -0.02312 -0.00002 -0.00134 0.00000 -0.00134 -0.02446 D94 3.12406 -0.00004 -0.00138 0.00000 -0.00139 3.12267 D95 -3.13313 0.00001 -0.00100 0.00000 -0.00100 -3.13413 D96 0.01405 -0.00001 -0.00104 0.00000 -0.00104 0.01301 D97 -3.11208 0.00008 0.00123 0.00000 0.00123 -3.11085 D98 0.03044 0.00004 0.00065 0.00000 0.00065 0.03109 D99 -0.00155 0.00005 0.00086 0.00000 0.00086 -0.00069 D100 3.14097 0.00001 0.00028 0.00000 0.00028 3.14125 D101 -0.01737 -0.00003 0.00086 0.00000 0.00086 -0.01652 D102 3.13247 -0.00003 -0.00018 0.00000 -0.00018 3.13229 D103 3.12973 -0.00005 0.00082 0.00000 0.00081 3.13055 D104 -0.00361 -0.00005 -0.00022 0.00000 -0.00022 -0.00383 D105 -3.08939 -0.00002 -0.00371 0.00000 -0.00371 -3.09310 D106 0.00755 0.00003 -0.00044 0.00000 -0.00044 0.00711 D107 0.04381 -0.00002 -0.00266 0.00000 -0.00266 0.04115 D108 3.14075 0.00003 0.00061 0.00000 0.00061 3.14136 D109 3.10193 0.00006 0.00351 0.00000 0.00351 3.10544 D110 -0.04685 0.00004 0.00294 0.00000 0.00293 -0.04391 D111 0.00494 0.00000 0.00026 0.00000 0.00026 0.00520 D112 3.13935 -0.00002 -0.00031 0.00000 -0.00031 3.13904 D113 -0.00795 -0.00005 -0.00049 0.00000 -0.00049 -0.00844 D114 3.13273 -0.00001 0.00008 0.00000 0.00008 3.13281 D115 3.14070 -0.00002 0.00007 0.00000 0.00007 3.14077 D116 -0.00180 0.00002 0.00064 0.00000 0.00064 -0.00116 D117 0.01565 -0.00003 -0.00117 0.00000 -0.00117 0.01448 D118 -3.13656 0.00004 0.00057 0.00000 0.00057 -3.13599 D119 -3.13161 -0.00003 -0.00082 0.00000 -0.00083 -3.13243 D120 -0.00063 0.00005 0.00091 0.00000 0.00091 0.00028 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.162383 0.001800 NO RMS Displacement 0.019346 0.001200 NO Predicted change in Energy=-1.048363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508577 -2.299626 -0.568013 2 16 0 4.245683 -1.431032 1.351306 3 6 0 3.715588 0.208402 0.915904 4 6 0 2.417093 0.632399 1.194592 5 9 0 1.546566 -0.198257 1.779064 6 6 0 2.004804 1.919826 0.892238 7 9 0 0.751619 2.278900 1.191247 8 6 0 2.870260 2.830252 0.288353 9 16 0 2.372775 4.507454 -0.016494 10 16 0 1.451891 4.343142 -1.920830 11 6 0 -0.189021 3.824224 -1.471948 12 6 0 -1.059462 4.664577 -0.775894 13 9 0 -0.662113 5.890352 -0.413186 14 6 0 -2.337750 4.253627 -0.440306 15 6 0 -2.807305 2.988773 -0.801193 16 6 0 -1.940328 2.152197 -1.505271 17 6 0 -0.655665 2.559684 -1.831357 18 9 0 0.135602 1.711720 -2.498112 19 9 0 -2.335227 0.925947 -1.871361 20 9 0 -3.125052 5.099239 0.235056 21 6 0 4.169428 2.404760 0.004480 22 6 0 4.584537 1.123281 0.319094 23 9 0 5.843225 0.765045 0.029743 24 9 0 5.043691 3.236686 -0.577086 25 16 0 -4.471981 2.487334 -0.433672 26 16 0 -4.213397 1.499435 1.426381 27 6 0 -3.695363 -0.115921 0.895282 28 6 0 -2.409509 -0.576137 1.181385 29 9 0 -1.541783 0.205062 1.833485 30 6 0 -2.002444 -1.845440 0.798290 31 9 0 -0.758382 -2.236949 1.098288 32 6 0 -2.859547 -2.699741 0.103733 33 16 0 -2.358476 -4.348117 -0.332121 34 16 0 -1.414538 -4.025344 -2.204689 35 6 0 0.221385 -3.543319 -1.701678 36 6 0 1.075320 -4.421554 -1.031885 37 9 0 0.660725 -5.657130 -0.725731 38 6 0 2.353834 -4.038963 -0.666430 39 6 0 2.842544 -2.766552 -0.972090 40 6 0 1.993145 -1.892397 -1.651003 41 6 0 0.706379 -2.270873 -2.004629 42 9 0 -0.067607 -1.387959 -2.645688 43 9 0 2.406312 -0.658614 -1.968020 44 9 0 3.123675 -4.919982 -0.016612 45 6 0 -4.144733 -2.236093 -0.185986 46 6 0 -4.555337 -0.975110 0.209043 47 9 0 -5.800239 -0.581406 -0.088257 48 9 0 -5.009331 -3.012117 -0.850330 49 17 0 2.951230 2.586719 4.165396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123052 0.000000 3 C 3.020106 1.777166 0.000000 4 C 4.009719 2.761530 1.394106 0.000000 5 F 4.324121 2.997990 2.369615 1.337689 0.000000 6 C 5.119080 4.057158 2.419983 1.385232 2.341520 7 F 6.178400 5.098794 3.626002 2.341961 2.667166 8 C 5.452806 4.602195 2.825332 2.420163 3.625776 9 S 7.155568 6.375287 4.599387 4.060141 5.103955 10 S 7.436384 7.200919 5.501587 4.940353 5.858539 11 C 7.770847 7.433377 5.832837 4.908158 5.455428 12 C 8.918878 8.356195 6.746910 5.676946 6.079996 13 F 9.686885 8.989025 7.294882 6.301788 6.837791 14 C 9.478060 8.880700 7.405813 6.196347 6.311322 15 C 9.030153 8.597242 7.295686 6.068772 5.980893 16 C 7.892120 7.698461 6.452118 5.346603 5.335721 17 C 7.202660 7.076607 5.673079 4.723625 5.048881 18 F 6.240119 6.448851 5.170278 4.472829 4.892143 19 F 7.677283 7.697357 6.700454 5.663107 5.445893 20 F 10.661163 9.910509 8.436717 7.182530 7.229899 21 C 4.751212 4.066086 2.420879 2.761940 4.099299 22 C 3.536809 2.775752 1.395800 2.388573 3.620393 23 F 3.395703 3.020170 2.371070 3.621167 4.738075 24 F 5.562120 5.113033 3.628138 4.101241 5.438765 25 S 10.177595 9.723035 8.605299 7.317880 6.952086 26 S 9.720251 8.952614 8.049606 6.690954 6.015290 27 C 8.614780 8.062114 7.418073 6.165361 5.316547 28 C 7.341029 6.712026 6.180841 4.975622 4.018773 29 F 6.974777 6.033578 5.336846 4.032803 3.115049 30 C 6.668317 6.286227 6.076841 5.082228 4.033683 31 F 5.524612 5.074858 5.101903 4.280896 3.151588 32 C 7.409493 7.324640 7.235283 6.335302 5.336477 33 S 7.169964 7.413382 7.695043 7.066997 6.076824 34 S 6.382797 7.170331 7.347170 6.923227 6.267776 35 C 4.605647 5.475166 5.756440 5.535895 5.006107 36 C 4.062636 4.967295 5.674627 5.683308 5.095070 37 F 5.109176 5.918269 6.814075 6.806662 6.071080 38 C 2.770902 3.801533 4.732680 5.028819 4.624191 39 C 1.776785 3.024993 3.630025 4.053195 3.980521 40 C 2.768773 3.781619 3.737536 3.827759 3.851610 41 C 4.064653 4.949173 4.871515 4.646563 4.395223 42 F 5.107772 5.880671 5.435612 5.000333 4.857919 43 F 3.012052 3.872704 3.283738 3.415984 3.871915 44 F 3.014675 3.911889 5.245977 5.726710 5.292109 45 C 8.661972 8.567991 8.305081 7.293271 6.356499 46 C 9.193079 8.886540 8.385021 7.222892 6.348361 47 F 10.462033 10.184044 9.601204 8.404973 7.590075 48 F 9.548713 9.643771 9.466549 8.521501 7.603375 49 Cl 6.979029 5.073168 4.098760 3.595878 3.927308 6 7 8 9 10 6 C 0.000000 7 F 1.337466 0.000000 8 C 1.393759 2.368089 0.000000 9 S 2.767131 3.008860 1.775789 0.000000 10 S 3.753868 3.799539 3.030032 2.121679 0.000000 11 C 3.745528 3.219540 3.666857 3.024558 1.778585 12 C 4.439150 3.583450 4.465432 3.518753 2.778685 13 F 4.957989 4.197074 4.725889 3.358618 3.022559 14 C 5.106866 4.013193 5.447964 4.736358 4.069564 15 C 5.212173 4.140009 5.783336 5.454848 4.607456 16 C 4.622349 3.812327 5.178668 5.134836 4.059566 17 C 3.860762 3.345955 4.122926 4.032242 2.762340 18 F 3.877073 3.783191 4.061263 4.356546 2.998375 19 F 5.240338 4.553972 5.948767 6.199435 5.101170 20 F 6.070912 4.888475 6.410530 5.535303 5.115460 21 C 2.389324 3.620176 1.396233 2.765813 3.853459 22 C 2.760073 4.097239 2.419389 4.056740 5.019784 23 F 4.100109 5.437399 3.629116 5.104095 5.990937 24 F 3.623240 4.739856 2.374443 3.010466 3.991355 25 S 6.635424 5.474468 7.385622 7.148818 6.383410 26 S 6.255242 5.031325 7.296874 7.382934 7.168401 27 C 6.052783 5.059487 7.221890 7.683048 7.369393 28 C 5.079330 4.259585 6.346412 7.081528 6.980935 29 F 4.050265 3.158000 5.361453 6.103831 6.338823 30 C 5.499463 4.974882 6.772398 7.756653 7.591086 31 F 4.995641 4.762524 6.284868 7.518899 7.569543 32 C 6.754558 6.245804 7.965274 8.907036 8.502326 33 S 7.734622 7.477345 8.902452 10.045172 9.621896 34 S 7.525151 7.481183 8.460139 9.588565 8.850342 35 C 6.305152 6.522913 7.183256 8.501957 7.984888 36 C 6.691733 7.067048 7.586404 9.079735 8.817705 37 F 7.863500 8.164780 8.828707 10.332129 10.102458 38 C 6.169151 6.777421 6.954453 8.571115 8.523303 39 C 5.112696 5.874400 5.737046 7.351531 7.306283 40 C 4.582712 5.198027 5.180140 6.616179 6.264799 41 C 5.257347 5.560225 5.996801 7.257773 6.656425 42 F 5.268135 5.370200 5.918865 6.901015 5.973258 43 F 3.871774 4.620385 4.180748 5.522484 5.092221 44 F 6.990054 7.675251 7.760371 9.457293 9.603456 45 C 7.500070 6.801191 8.666198 9.379875 8.810121 46 C 7.202976 6.302150 8.344253 8.837879 8.301022 47 F 8.254468 7.262597 9.325170 9.628073 8.955607 48 F 8.749783 8.084024 9.875112 10.570464 9.848513 49 Cl 3.471892 3.711955 3.885527 4.638107 6.509623 11 12 13 14 15 11 C 0.000000 12 C 1.395834 0.000000 13 F 2.369320 1.338643 0.000000 14 C 2.421922 1.384024 2.342512 0.000000 15 C 2.829010 2.421552 3.629264 1.396630 0.000000 16 C 2.421540 2.760429 4.098815 2.389163 1.395433 17 C 1.394988 2.389065 3.620028 2.762947 2.423822 18 F 2.370879 3.621268 4.737534 4.100406 3.629201 19 F 3.628462 4.099388 5.437913 3.622345 2.371365 20 F 3.627644 2.340430 2.666860 1.338289 2.372517 21 C 4.815683 5.749526 5.972235 6.779345 7.047339 22 C 5.769731 6.752371 7.126608 7.635039 7.705481 23 F 6.928322 7.968845 8.293635 8.906150 8.970345 24 F 5.341091 6.271114 6.294839 7.452419 7.858105 25 S 4.605327 4.062363 5.108429 2.770339 1.776980 26 S 5.477276 4.981510 5.939341 3.819443 3.026104 27 C 5.781259 5.709113 6.854780 4.766535 3.647712 28 C 5.597671 5.754881 6.885603 5.095258 4.098468 29 F 5.084701 5.189294 6.176072 4.711111 4.036350 30 C 6.370838 6.763697 7.943969 6.232590 5.155169 31 F 6.608184 7.157812 8.267215 6.854871 5.925731 32 C 7.223337 7.631987 8.881757 6.994110 5.760279 33 S 8.531875 9.116635 10.378365 8.602450 7.365557 34 S 7.978378 8.813755 10.104289 8.515089 7.287486 35 C 7.382540 8.358661 9.562162 8.302566 7.256175 36 C 8.353746 9.337055 10.475536 9.341187 8.369047 37 F 9.548559 10.464187 11.627207 10.358351 9.315824 38 C 8.303293 9.349555 10.380335 9.530432 8.720355 39 C 7.271765 8.395584 9.356120 8.740776 8.066831 40 C 6.121573 7.285474 8.315874 7.615514 6.898718 41 C 6.183501 7.261436 8.426805 7.367695 6.438797 42 F 5.344086 6.411950 7.636184 6.468752 5.483055 43 F 5.203622 6.462903 7.397412 6.997868 6.468904 44 F 9.463250 10.485177 11.460924 10.684652 9.916678 45 C 7.350429 7.581962 8.844172 6.741390 5.428299 46 C 6.702541 6.708005 7.917003 5.716559 4.448434 47 F 7.267045 7.104095 8.269799 5.957375 4.712973 48 F 8.387929 8.633577 9.916822 7.752194 6.392341 49 Cl 6.570559 6.694736 6.703257 7.208633 7.615076 16 17 18 19 20 16 C 0.000000 17 C 1.386628 0.000000 18 F 2.342912 1.337800 0.000000 19 F 1.339275 2.343422 2.667442 0.000000 20 F 3.621790 4.100887 5.438506 4.741011 0.000000 21 C 6.298591 5.164864 4.797398 6.929372 7.779641 22 C 6.852798 5.843579 5.298673 7.260866 8.674853 23 F 8.053829 6.994283 6.313731 8.398045 9.962800 24 F 7.128405 5.874877 5.486820 7.839840 8.417662 25 S 2.769460 4.064853 5.108161 3.011743 3.013879 26 S 3.766632 4.939072 5.861782 3.838166 3.944913 27 C 3.739942 4.881925 5.434306 3.254194 5.287631 28 C 3.857727 4.688918 5.024995 3.403092 5.798054 29 F 3.885546 4.445280 4.883274 3.856827 5.386528 30 C 4.614256 5.304147 5.300084 3.862430 7.057340 31 F 5.238332 5.621482 5.415282 4.616185 7.756671 32 C 5.193762 6.021895 5.933085 4.161913 7.804602 33 S 6.618551 7.270831 6.901707 5.494138 9.495360 34 S 6.239204 6.639116 5.950036 5.047183 9.598762 35 C 6.095120 6.167064 5.315741 5.151640 9.468019 36 C 7.247926 7.236929 6.375730 6.397836 10.483022 37 F 8.267936 8.394720 7.597173 7.322916 11.443544 38 C 7.581157 7.345493 6.430082 6.934658 10.692876 39 C 6.881442 6.429976 5.450797 6.422814 9.946862 40 C 5.643774 5.183603 4.142187 5.169760 8.867701 41 C 5.178606 5.021898 4.053437 4.414609 8.603173 42 F 4.164173 4.073430 3.109836 3.331042 7.728543 43 F 5.196930 4.444302 3.324997 5.000236 8.282656 44 F 8.824735 8.574504 7.685434 8.210639 11.810788 45 C 5.084979 6.154699 6.265175 4.014138 7.417825 46 C 4.422352 5.644949 6.045879 3.587616 6.240522 47 F 4.937553 6.274671 6.804413 4.178264 6.287359 48 F 6.043002 7.138753 7.176361 4.868438 8.397778 49 Cl 7.501507 6.997961 7.286681 8.194341 7.660387 21 22 23 24 25 21 C 0.000000 22 C 1.383288 0.000000 23 F 2.343267 1.340280 0.000000 24 F 1.339648 2.341035 2.667679 0.000000 25 S 8.652904 9.189550 10.468262 9.546209 0.000000 26 S 8.550624 8.875315 10.179664 9.629413 2.121934 27 C 8.306762 8.391923 9.618208 9.475173 3.024267 28 C 7.318009 7.249017 8.439945 8.554533 4.030763 29 F 6.387634 6.377171 7.622691 7.640030 4.351416 30 C 7.535671 7.240943 8.304205 8.795890 5.137049 31 F 6.857491 6.359644 7.330414 8.150559 6.201336 32 C 8.687478 8.371157 9.367414 9.907868 5.458432 33 S 9.398308 8.863730 9.671777 10.601006 7.155459 34 S 8.798144 8.298598 8.978621 9.853674 7.409415 35 C 7.340141 6.700580 7.291426 8.395702 7.746244 36 C 7.566117 6.699623 7.124660 8.637329 8.880491 37 F 8.822601 7.903287 8.286940 9.916273 9.631317 38 C 6.728154 5.709295 5.978210 7.757472 9.446611 39 C 5.427410 4.453369 4.741300 6.406243 9.021944 40 C 5.093367 4.437444 4.970917 6.063549 7.903277 41 C 6.155548 5.653325 6.304177 7.154255 7.205820 42 F 6.273801 6.061246 6.836029 7.196654 6.269722 43 F 4.047665 3.626390 4.222586 4.905490 7.717650 44 F 7.399047 6.226383 6.302193 8.398323 10.617733 45 C 9.523606 9.366999 10.431332 10.701935 4.741224 46 C 9.358787 9.378308 10.544685 10.511830 3.522577 47 F 10.407692 10.531642 11.721651 11.506850 3.361658 48 F 10.692188 10.512440 11.524733 11.839994 5.541327 49 Cl 4.339393 4.427571 5.365236 5.224173 8.733005 26 27 28 29 30 26 S 0.000000 27 C 1.777583 0.000000 28 C 2.760803 1.395376 0.000000 29 F 2.996440 2.370899 1.337331 0.000000 30 C 4.058448 2.422111 1.386937 2.342733 0.000000 31 F 5.099543 3.628475 2.343378 2.667893 1.338271 32 C 4.606016 2.828650 2.423543 3.628556 1.395301 33 S 6.381765 4.604918 4.064620 5.107669 2.769112 34 S 7.179239 5.485943 4.934824 5.849733 3.757060 35 C 7.408199 5.816544 4.902838 5.445779 3.752073 36 C 8.310939 6.709088 5.641793 6.038638 4.411182 37 F 8.922168 7.232440 6.235377 6.765052 4.893270 38 C 8.842071 7.377126 6.172116 6.279901 5.092554 39 C 8.587060 7.297750 6.084360 5.993669 5.239905 40 C 7.713363 6.480629 5.397992 5.388572 4.686786 41 C 7.084578 5.694614 4.767764 5.090737 3.921106 42 F 6.488941 5.226582 4.559610 4.977339 3.976665 43 F 7.745946 6.761912 5.754796 5.548408 5.338366 44 F 9.855139 8.391057 7.135847 7.173245 6.032741 45 C 4.069228 2.422025 2.763361 4.100348 2.389731 46 C 2.778887 1.395954 2.389395 3.621205 2.760788 47 F 3.023590 2.369500 3.620645 4.737729 4.099634 48 F 5.115763 3.627896 4.101334 5.438474 3.622217 49 Cl 7.747017 7.885119 6.902572 5.594396 7.451196 31 32 33 34 35 31 F 0.000000 32 C 2.370276 0.000000 33 S 3.010548 1.777129 0.000000 34 S 3.812945 3.028876 2.121724 0.000000 35 C 3.241350 3.669234 3.029698 1.778092 0.000000 36 C 3.559859 4.442685 3.505142 2.780619 1.396110 37 F 4.127778 4.671882 3.314215 3.026013 2.369322 38 C 4.005917 5.437463 4.734259 4.070264 2.421722 39 C 4.187315 5.803077 5.473712 4.607234 2.829512 40 C 3.904896 5.222980 5.167844 4.058119 2.422240 41 C 3.431438 4.164726 4.062704 2.759797 1.395034 42 F 3.900680 4.132192 4.400365 2.994078 2.370707 43 F 4.680669 6.015615 6.244342 5.098017 3.628549 44 F 4.848921 6.383017 5.520920 5.116975 3.627387 45 C 3.621703 1.396642 2.769966 3.838039 4.803036 46 C 4.098764 2.420980 4.061555 4.999465 5.750098 47 F 5.437742 3.629307 5.108161 5.964425 6.901885 48 F 4.740102 2.372633 3.013382 3.972840 5.326102 49 Cl 6.814407 8.843579 9.824082 10.166478 8.913584 36 37 38 39 40 36 C 0.000000 37 F 1.338756 0.000000 38 C 1.383666 2.342777 0.000000 39 C 2.421918 3.629941 1.396888 0.000000 40 C 2.760859 4.099352 2.388980 1.395188 0.000000 41 C 2.389096 3.620001 2.762432 2.423848 1.387106 42 F 3.621235 4.737354 4.099837 3.629108 2.343193 43 F 4.099708 5.438338 3.622657 2.371829 1.339189 44 F 2.339865 2.666901 1.338325 2.372601 3.621547 45 C 5.721952 5.923449 6.761105 7.051340 6.319648 46 C 6.717304 7.071239 7.608567 7.702791 6.869047 47 F 7.931612 8.240959 8.875691 8.958444 8.055911 48 F 6.248396 6.257888 7.436695 7.856658 7.136492 49 Cl 8.924497 9.855485 8.222109 7.420450 7.403438 41 42 43 44 45 41 C 0.000000 42 F 1.337739 0.000000 43 F 2.343180 2.666731 0.000000 44 F 4.100404 5.437969 4.741504 0.000000 45 C 5.180923 4.836571 6.969955 7.749949 0.000000 46 C 5.853631 5.334759 7.300982 8.635981 1.383735 47 F 6.990197 6.328827 8.419439 9.922934 2.342699 48 F 5.878026 5.502894 7.860024 8.395286 1.338318 49 Cl 8.167298 8.444069 6.960453 8.594736 9.620122 46 47 48 49 46 C 0.000000 47 F 1.339093 0.000000 48 F 2.340465 2.667329 0.000000 49 Cl 9.202604 10.233220 10.948745 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.168367 4.539728 -0.477845 2 16 0 -2.642429 3.607280 1.369629 3 6 0 -3.075969 1.971559 0.826691 4 6 0 -2.274693 0.878817 1.154418 5 9 0 -1.157035 1.051443 1.868878 6 6 0 -2.622651 -0.404839 0.767093 7 9 0 -1.824536 -1.419180 1.117719 8 6 0 -3.778636 -0.645415 0.026562 9 16 0 -4.274039 -2.298472 -0.392254 10 16 0 -3.221495 -2.615762 -2.206915 11 6 0 -1.629937 -3.130441 -1.602419 12 6 0 -1.457916 -4.339486 -0.926422 13 9 0 -2.508329 -5.138578 -0.702701 14 6 0 -0.212823 -4.734397 -0.468920 15 6 0 0.918616 -3.943925 -0.682407 16 6 0 0.748189 -2.739667 -1.366477 17 6 0 -0.501227 -2.338635 -1.814664 18 9 0 -0.607008 -1.169063 -2.455458 19 9 0 1.797214 -1.938679 -1.593684 20 9 0 -0.109907 -5.900095 0.180366 21 6 0 -4.579076 0.449123 -0.306231 22 6 0 -4.238070 1.729035 0.092551 23 9 0 -5.042210 2.745451 -0.248929 24 9 0 -5.700827 0.277457 -1.018172 25 16 0 2.528640 -4.483560 -0.158694 26 16 0 2.669307 -3.588708 1.760175 27 6 0 3.202525 -1.945504 1.341419 28 6 0 2.371570 -0.849993 1.578998 29 9 0 1.151795 -1.027113 2.097873 30 6 0 2.786896 0.439988 1.283961 31 9 0 1.950440 1.454756 1.532061 32 6 0 4.043313 0.684880 0.728705 33 16 0 4.598761 2.342366 0.408698 34 16 0 3.842053 2.675468 -1.545310 35 6 0 2.173560 3.184115 -1.200317 36 6 0 1.890421 4.366814 -0.514622 37 9 0 2.889066 5.140617 -0.071672 38 6 0 0.586122 4.760467 -0.273011 39 6 0 -0.494112 3.998131 -0.723825 40 6 0 -0.211449 2.821679 -1.418527 41 6 0 1.096073 2.419555 -1.648189 42 9 0 1.307777 1.277133 -2.311211 43 9 0 -1.206758 2.048933 -1.872013 44 9 0 0.375835 5.898678 0.398829 45 6 0 4.872189 -0.412954 0.487180 46 6 0 4.463147 -1.698496 0.795061 47 9 0 5.298780 -2.715643 0.549503 48 9 0 6.087808 -0.237903 -0.044537 49 17 0 -4.123189 -0.535873 3.895231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513022 0.0488618 0.0306223 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9780.1711108495 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9779.9956650092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999940 -0.000271 -0.001362 0.010864 Ang= -1.26 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81588675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 5183. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 5180 5006. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 5183. Iteration 1 A^-1*A deviation from orthogonality is 7.18D-13 for 3154 2883. Error on total polarization charges = 0.03224 SCF Done: E(RB3LYP) = -6158.91726984 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000255015 -0.000005942 -0.000046054 2 16 -0.000155254 -0.000012712 0.000015174 3 6 -0.000054775 0.000336005 -0.000028522 4 6 0.000110370 -0.000437424 0.000354772 5 9 -0.000027879 0.000078309 0.000007594 6 6 0.000381404 0.000393734 -0.000045137 7 9 -0.000201549 0.000013141 -0.000014353 8 6 -0.000003225 -0.000281421 -0.000017261 9 16 -0.000128499 0.000154927 0.000107898 10 16 -0.000006484 -0.000045905 -0.000107557 11 6 -0.000108477 0.000117899 0.000103301 12 6 0.000193866 -0.000129797 -0.000112572 13 9 0.000008691 0.000007916 0.000054675 14 6 -0.000404617 0.000107156 0.000064288 15 6 0.000428094 0.000128301 -0.000031157 16 6 -0.000162614 -0.000059010 -0.000095536 17 6 -0.000008234 0.000025521 0.000030751 18 9 0.000027216 -0.000075312 0.000015207 19 9 -0.000005901 0.000044461 0.000036921 20 9 0.000124204 -0.000122813 -0.000000107 21 6 0.000108319 -0.000196979 -0.000088573 22 6 0.000363557 0.000205667 -0.000012746 23 9 -0.000202437 -0.000061752 -0.000006124 24 9 -0.000139172 -0.000023382 0.000093310 25 16 -0.000089751 -0.000039749 -0.000149968 26 16 -0.000065036 0.000192660 0.000159653 27 6 0.000026379 -0.000436001 -0.000134116 28 6 0.000220917 0.000080912 0.000091996 29 9 -0.000167589 -0.000072138 0.000006640 30 6 -0.000163017 0.000039472 -0.000102170 31 9 0.000108480 -0.000058832 -0.000043746 32 6 -0.000011104 0.000260363 0.000102102 33 16 0.000030872 0.000027204 -0.000076516 34 16 -0.000110296 -0.000093275 0.000089656 35 6 0.000194032 -0.000053404 0.000053409 36 6 -0.000229739 0.000143591 -0.000161697 37 9 0.000021165 -0.000061568 0.000009704 38 6 0.000357931 -0.000046725 0.000106917 39 6 -0.000427429 -0.000268724 -0.000070276 40 6 0.000075636 0.000229653 -0.000079115 41 6 0.000042203 0.000006691 0.000188088 42 9 -0.000080607 0.000131225 -0.000091700 43 9 -0.000005299 -0.000220958 0.000065376 44 9 -0.000064598 0.000106454 -0.000023174 45 6 0.000075872 -0.000456154 -0.000218715 46 6 -0.000287621 0.000484694 0.000020047 47 9 0.000192473 -0.000111974 0.000092895 48 9 0.000059604 0.000108901 0.000040394 49 17 -0.000095097 -0.000052906 -0.000153876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484694 RMS 0.000163422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247074 RMS 0.000083212 Search for a local minimum. Step number 24 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.85D-05 DEPred=-1.05D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 5.5599D-01 1.6139D-01 Trust test= 1.77D+00 RLast= 5.38D-02 DXMaxT set to 3.31D-01 ITU= 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00321 0.00471 0.00884 0.01092 0.01263 Eigenvalues --- 0.01460 0.01554 0.01585 0.01693 0.01807 Eigenvalues --- 0.01889 0.01971 0.02057 0.02103 0.02125 Eigenvalues --- 0.02155 0.02193 0.02258 0.02282 0.02321 Eigenvalues --- 0.02333 0.02343 0.02346 0.02365 0.02388 Eigenvalues --- 0.02397 0.02411 0.02416 0.02427 0.02437 Eigenvalues --- 0.02446 0.02456 0.02473 0.02505 0.02530 Eigenvalues --- 0.02574 0.02661 0.02717 0.02764 0.02984 Eigenvalues --- 0.03023 0.03266 0.04249 0.05030 0.09352 Eigenvalues --- 0.10370 0.11810 0.12827 0.13977 0.17538 Eigenvalues --- 0.18008 0.20852 0.23242 0.24475 0.24598 Eigenvalues --- 0.24822 0.24975 0.24981 0.24987 0.24994 Eigenvalues --- 0.24995 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25016 0.25028 Eigenvalues --- 0.25036 0.25050 0.25080 0.25127 0.25164 Eigenvalues --- 0.25320 0.25405 0.25677 0.25848 0.26267 Eigenvalues --- 0.26442 0.27213 0.27599 0.27805 0.28276 Eigenvalues --- 0.28722 0.29150 0.29231 0.29606 0.29937 Eigenvalues --- 0.29994 0.30206 0.30546 0.30932 0.32613 Eigenvalues --- 0.39477 0.43399 0.43565 0.44093 0.44432 Eigenvalues --- 0.44642 0.44985 0.45304 0.45985 0.46974 Eigenvalues --- 0.48039 0.48284 0.48311 0.48945 0.49167 Eigenvalues --- 0.49340 0.49605 0.50171 0.50224 0.50269 Eigenvalues --- 0.50602 0.50934 0.51054 0.52236 0.53003 Eigenvalues --- 0.53983 0.54030 0.54711 0.54846 0.55432 Eigenvalues --- 0.55841 0.56482 0.56561 0.56849 0.56988 Eigenvalues --- 0.57020 0.57191 0.57928 0.58620 0.59723 Eigenvalues --- 0.60335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.95644900D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08105 0.37124 0.14250 0.70259 -0.46006 RFO-DIIS coefs: 0.15463 -0.32520 0.11511 0.61781 -0.39967 Iteration 1 RMS(Cart)= 0.01918022 RMS(Int)= 0.00007518 Iteration 2 RMS(Cart)= 0.00012719 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01199 0.00012 -0.00037 0.00023 -0.00014 4.01184 R2 3.35764 0.00021 0.00196 -0.00036 0.00160 3.35924 R3 3.35836 0.00005 0.00068 -0.00005 0.00063 3.35899 R4 2.63448 -0.00009 -0.00033 -0.00010 -0.00043 2.63405 R5 2.63768 0.00008 0.00033 0.00008 0.00040 2.63808 R6 2.52787 -0.00003 -0.00017 -0.00001 -0.00018 2.52769 R7 2.61771 0.00017 0.00063 -0.00005 0.00058 2.61829 R8 2.52744 0.00019 0.00065 -0.00011 0.00054 2.52799 R9 2.63382 -0.00025 -0.00089 -0.00002 -0.00091 2.63291 R10 6.56092 -0.00018 -0.00825 -0.00229 -0.01054 6.55039 R11 3.35576 0.00015 0.00089 -0.00027 0.00061 3.35637 R12 2.63850 0.00005 0.00027 0.00003 0.00030 2.63880 R13 4.00939 0.00007 0.00058 -0.00011 0.00047 4.00986 R14 3.36104 0.00003 -0.00001 -0.00002 -0.00003 3.36101 R15 2.63774 -0.00009 -0.00042 0.00009 -0.00033 2.63742 R16 2.63615 0.00005 0.00010 0.00005 0.00014 2.63629 R17 2.52967 0.00002 0.00006 0.00003 0.00009 2.52976 R18 2.61543 0.00010 0.00038 -0.00009 0.00028 2.61571 R19 2.63925 -0.00012 -0.00047 0.00010 -0.00036 2.63889 R20 2.52900 -0.00015 -0.00055 0.00001 -0.00054 2.52846 R21 2.63699 -0.00011 -0.00027 -0.00004 -0.00031 2.63668 R22 3.35801 0.00009 0.00117 -0.00038 0.00079 3.35879 R23 2.62035 -0.00002 0.00010 0.00003 0.00013 2.62048 R24 2.53086 -0.00005 -0.00041 0.00003 -0.00038 2.53049 R25 2.52808 0.00006 0.00015 0.00002 0.00017 2.52825 R26 2.61404 -0.00011 -0.00036 -0.00006 -0.00042 2.61362 R27 2.53157 -0.00014 -0.00041 0.00003 -0.00038 2.53119 R28 2.53276 -0.00017 -0.00077 0.00013 -0.00063 2.53213 R29 4.00987 0.00010 -0.00006 0.00020 0.00015 4.01002 R30 3.35914 0.00020 0.00152 -0.00014 0.00138 3.36053 R31 2.63688 0.00002 0.00008 -0.00004 0.00003 2.63691 R32 2.63797 -0.00013 -0.00051 0.00015 -0.00036 2.63761 R33 2.52719 -0.00014 -0.00049 0.00003 -0.00046 2.52673 R34 2.62093 -0.00005 -0.00005 -0.00008 -0.00013 2.62080 R35 2.52896 0.00011 0.00040 0.00005 0.00045 2.52941 R36 2.63674 -0.00011 -0.00023 0.00006 -0.00017 2.63656 R37 3.35829 0.00000 0.00044 -0.00021 0.00023 3.35852 R38 2.63927 -0.00008 -0.00035 -0.00002 -0.00037 2.63890 R39 4.00948 -0.00013 0.00016 -0.00035 -0.00019 4.00928 R40 3.36011 0.00008 0.00041 -0.00008 0.00034 3.36045 R41 2.63827 -0.00008 -0.00059 0.00005 -0.00054 2.63773 R42 2.63623 0.00006 0.00029 -0.00000 0.00029 2.63653 R43 2.52988 0.00005 0.00007 0.00002 0.00009 2.52997 R44 2.61475 0.00013 0.00063 -0.00008 0.00055 2.61530 R45 2.63973 -0.00018 -0.00075 0.00003 -0.00071 2.63902 R46 2.52907 -0.00012 -0.00054 0.00006 -0.00048 2.52858 R47 2.63652 -0.00004 0.00002 0.00009 0.00011 2.63664 R48 2.62125 -0.00004 -0.00013 -0.00002 -0.00015 2.62110 R49 2.53070 -0.00022 -0.00067 0.00001 -0.00066 2.53004 R50 2.52796 0.00018 0.00025 0.00002 0.00027 2.52823 R51 2.61488 0.00023 0.00076 -0.00004 0.00072 2.61560 R52 2.52905 -0.00013 -0.00044 0.00003 -0.00041 2.52864 R53 2.53052 -0.00024 -0.00078 0.00006 -0.00071 2.52980 A1 1.76910 0.00003 0.00104 -0.00036 0.00069 1.76979 A2 1.76488 0.00001 0.00124 -0.00017 0.00107 1.76595 A3 2.10530 -0.00022 -0.00093 -0.00020 -0.00113 2.10417 A4 2.12200 0.00006 -0.00022 0.00036 0.00013 2.12213 A5 2.05554 0.00016 0.00122 -0.00013 0.00108 2.05662 A6 2.09974 0.00017 0.00128 -0.00016 0.00112 2.10087 A7 2.11326 -0.00015 -0.00095 0.00014 -0.00081 2.11245 A8 2.07008 -0.00002 -0.00032 0.00003 -0.00029 2.06979 A9 2.07099 -0.00003 -0.00039 -0.00005 -0.00045 2.07055 A10 2.11397 0.00003 0.00006 -0.00002 0.00003 2.11399 A11 1.46219 -0.00004 0.01040 -0.00168 0.00872 1.47092 A12 2.09823 0.00001 0.00034 0.00007 0.00041 2.09864 A13 1.56388 -0.00002 -0.01161 0.00072 -0.01089 1.55299 A14 1.68478 0.00009 0.00598 -0.00021 0.00576 1.69054 A15 2.11457 -0.00016 -0.00117 -0.00024 -0.00141 2.11316 A16 2.05648 0.00006 0.00056 -0.00003 0.00053 2.05700 A17 2.11017 0.00009 0.00055 0.00031 0.00086 2.11102 A18 1.77474 0.00009 -0.00157 0.00012 -0.00146 1.77328 A19 1.76859 0.00011 -0.00149 0.00070 -0.00080 1.76779 A20 2.12414 -0.00005 -0.00038 0.00040 0.00002 2.12415 A21 2.10374 0.00003 0.00004 -0.00038 -0.00034 2.10341 A22 2.05513 0.00002 0.00035 -0.00003 0.00031 2.05544 A23 2.09589 0.00001 0.00005 0.00007 0.00012 2.09601 A24 2.11544 0.00003 0.00013 -0.00006 0.00008 2.11551 A25 2.07184 -0.00004 -0.00019 -0.00001 -0.00020 2.07164 A26 2.11388 -0.00013 -0.00088 0.00013 -0.00075 2.11313 A27 2.06928 0.00006 0.00035 -0.00014 0.00021 2.06949 A28 2.10001 0.00007 0.00053 0.00001 0.00055 2.10056 A29 2.05380 0.00016 0.00119 -0.00011 0.00108 2.05488 A30 2.11423 0.00001 -0.00073 0.00022 -0.00051 2.11371 A31 2.11439 -0.00016 -0.00055 -0.00010 -0.00065 2.11373 A32 2.11541 -0.00004 -0.00062 0.00004 -0.00059 2.11482 A33 2.09860 -0.00002 0.00006 0.00006 0.00012 2.09872 A34 2.06913 0.00006 0.00055 -0.00009 0.00046 2.06960 A35 2.11264 -0.00004 -0.00016 0.00003 -0.00014 2.11250 A36 2.10033 0.00006 0.00004 -0.00001 0.00003 2.10036 A37 2.07021 -0.00002 0.00012 -0.00001 0.00011 2.07032 A38 2.11215 0.00002 -0.00006 -0.00000 -0.00006 2.11209 A39 2.10163 -0.00011 -0.00059 0.00001 -0.00058 2.10105 A40 2.06939 0.00009 0.00065 -0.00001 0.00064 2.07003 A41 2.11489 -0.00012 -0.00081 0.00006 -0.00075 2.11414 A42 2.09643 -0.00005 -0.00028 -0.00003 -0.00031 2.09612 A43 2.07183 0.00017 0.00107 -0.00002 0.00104 2.07287 A44 1.77064 0.00002 0.00096 -0.00038 0.00059 1.77122 A45 1.76878 -0.00015 -0.00042 -0.00025 -0.00066 1.76811 A46 2.10251 -0.00008 0.00024 -0.00029 -0.00005 2.10246 A47 2.12546 -0.00005 -0.00123 0.00040 -0.00083 2.12463 A48 2.05499 0.00013 0.00102 -0.00012 0.00089 2.05588 A49 2.10045 -0.00004 0.00029 -0.00017 0.00012 2.10057 A50 2.11259 -0.00007 -0.00071 0.00011 -0.00060 2.11199 A51 2.07014 0.00011 0.00043 0.00006 0.00048 2.07063 A52 2.06992 0.00007 0.00030 -0.00011 0.00019 2.07011 A53 2.11478 -0.00002 -0.00005 -0.00002 -0.00007 2.11471 A54 2.09845 -0.00006 -0.00026 0.00013 -0.00012 2.09832 A55 2.11390 -0.00002 -0.00013 0.00002 -0.00010 2.11380 A56 2.05473 0.00013 0.00070 -0.00001 0.00068 2.05541 A57 2.11355 -0.00011 -0.00052 -0.00001 -0.00053 2.11302 A58 1.77296 0.00010 -0.00069 -0.00055 -0.00124 1.77172 A59 1.77306 0.00004 -0.00180 0.00009 -0.00171 1.77135 A60 2.12696 -0.00009 -0.00149 0.00018 -0.00132 2.12564 A61 2.10098 0.00005 0.00106 -0.00021 0.00086 2.10185 A62 2.05479 0.00004 0.00052 0.00002 0.00055 2.05534 A63 2.09540 0.00003 0.00029 -0.00001 0.00028 2.09567 A64 2.11524 0.00004 0.00009 0.00003 0.00012 2.11536 A65 2.07253 -0.00006 -0.00038 -0.00001 -0.00040 2.07213 A66 2.11454 -0.00013 -0.00093 0.00001 -0.00092 2.11362 A67 2.06887 0.00010 0.00033 0.00007 0.00040 2.06926 A68 2.09976 0.00003 0.00061 -0.00008 0.00053 2.10028 A69 2.11491 0.00003 -0.00110 0.00007 -0.00104 2.11388 A70 2.11399 -0.00017 -0.00014 -0.00000 -0.00013 2.11386 A71 2.05353 0.00014 0.00120 -0.00007 0.00113 2.05466 A72 2.11515 0.00000 -0.00049 0.00009 -0.00040 2.11475 A73 2.09971 -0.00008 -0.00024 0.00001 -0.00023 2.09948 A74 2.06830 0.00008 0.00073 -0.00009 0.00063 2.06893 A75 2.11300 -0.00009 -0.00040 -0.00008 -0.00047 2.11252 A76 2.10009 0.00007 0.00006 0.00003 0.00009 2.10019 A77 2.07009 0.00001 0.00034 0.00004 0.00038 2.07048 A78 2.11339 -0.00009 -0.00044 0.00000 -0.00043 2.11296 A79 2.10013 0.00009 0.00055 -0.00003 0.00052 2.10065 A80 2.06965 -0.00001 -0.00011 0.00002 -0.00009 2.06956 A81 2.11580 -0.00009 -0.00052 0.00005 -0.00048 2.11532 A82 2.09543 0.00007 0.00033 0.00011 0.00043 2.09587 A83 2.07192 0.00002 0.00019 -0.00014 0.00005 2.07197 D1 -1.43422 0.00004 -0.00942 0.00095 -0.00849 -1.44271 D2 -1.60603 -0.00010 -0.01455 -0.00222 -0.01676 -1.62279 D3 1.57838 -0.00011 -0.01361 -0.00215 -0.01575 1.56263 D4 1.96236 0.00005 0.01299 -0.00029 0.01270 1.97506 D5 -1.20822 0.00013 0.01574 0.00069 0.01644 -1.19178 D6 -0.01540 0.00006 0.00232 0.00093 0.00324 -0.01216 D7 3.11080 0.00013 0.00350 0.00198 0.00547 3.11627 D8 -3.12909 -0.00002 -0.00032 -0.00003 -0.00035 -3.12943 D9 -0.00289 0.00005 0.00087 0.00102 0.00188 -0.00100 D10 -3.12213 -0.00011 -0.00266 -0.00145 -0.00411 -3.12624 D11 0.02909 -0.00002 -0.00077 -0.00148 -0.00225 0.02683 D12 -0.00873 -0.00003 -0.00002 -0.00049 -0.00050 -0.00923 D13 -3.14070 0.00006 0.00187 -0.00052 0.00135 -3.13935 D14 -3.13153 -0.00007 -0.00609 -0.00026 -0.00635 -3.13788 D15 0.01036 -0.00003 -0.00039 -0.00161 -0.00199 0.00837 D16 -1.62830 -0.00012 -0.01359 -0.00036 -0.01395 -1.64225 D17 -0.00507 -0.00000 -0.00492 0.00077 -0.00415 -0.00922 D18 3.13682 0.00004 0.00079 -0.00058 0.00021 3.13702 D19 1.49815 -0.00005 -0.01241 0.00067 -0.01175 1.48640 D20 -3.08082 0.00001 0.00010 0.00099 0.00108 -3.07974 D21 -0.00603 0.00001 -0.00093 0.00158 0.00065 -0.00538 D22 0.06107 0.00005 0.00590 -0.00038 0.00551 0.06658 D23 3.13587 0.00005 0.00487 0.00021 0.00508 3.14095 D24 -1.56838 0.00002 0.01587 -0.00111 0.01475 -1.55363 D25 1.50642 0.00002 0.01484 -0.00051 0.01432 1.52074 D26 -1.52783 -0.00000 -0.01084 -0.00077 -0.01161 -1.53944 D27 1.68261 0.00000 -0.00977 -0.00137 -0.01114 1.67147 D28 -0.00558 0.00001 0.00178 -0.00105 0.00072 -0.00485 D29 3.14001 0.00000 0.00119 -0.00087 0.00032 3.14033 D30 3.06940 -0.00001 0.00068 -0.00048 0.00020 3.06960 D31 -0.06820 -0.00001 0.00009 -0.00030 -0.00021 -0.06841 D32 1.46623 0.00021 -0.00948 0.00236 -0.00711 1.45911 D33 1.16824 -0.00007 -0.00323 0.00063 -0.00259 1.16564 D34 -1.99397 -0.00009 -0.00249 -0.00035 -0.00284 -1.99680 D35 -0.01484 -0.00007 -0.00210 0.00013 -0.00197 -0.01681 D36 3.13329 -0.00006 -0.00150 -0.00046 -0.00196 3.13133 D37 -3.13637 -0.00004 -0.00282 0.00109 -0.00173 -3.13811 D38 0.01175 -0.00003 -0.00222 0.00050 -0.00172 0.01003 D39 -3.12368 0.00007 0.00206 0.00067 0.00273 -3.12096 D40 0.02123 0.00006 0.00156 0.00044 0.00200 0.02323 D41 -0.00190 0.00004 0.00276 -0.00027 0.00249 0.00059 D42 -3.14018 0.00003 0.00227 -0.00050 0.00177 -3.13841 D43 -0.01395 0.00000 0.00076 -0.00070 0.00006 -0.01388 D44 3.13415 -0.00004 -0.00110 0.00003 -0.00107 3.13308 D45 3.13409 0.00002 0.00136 -0.00128 0.00008 3.13417 D46 -0.00100 -0.00003 -0.00050 -0.00055 -0.00106 -0.00205 D47 0.00577 0.00001 0.00023 0.00063 0.00086 0.00663 D48 -3.09396 0.00002 0.00280 0.00028 0.00308 -3.09088 D49 3.14075 0.00006 0.00212 -0.00011 0.00201 -3.14043 D50 0.04101 0.00007 0.00469 -0.00046 0.00423 0.04524 D51 0.00407 -0.00000 0.00031 -0.00040 -0.00009 0.00398 D52 3.13591 -0.00002 -0.00094 0.00007 -0.00087 3.13504 D53 3.10380 -0.00001 -0.00226 -0.00004 -0.00231 3.10149 D54 -0.04755 -0.00003 -0.00351 0.00043 -0.00309 -0.05063 D55 -1.63224 0.00007 0.00455 0.00046 0.00502 -1.62722 D56 1.55266 0.00007 0.00718 0.00009 0.00727 1.55994 D57 -0.00600 -0.00003 -0.00186 0.00024 -0.00162 -0.00762 D58 3.13233 -0.00002 -0.00137 0.00046 -0.00091 3.13142 D59 -3.13800 -0.00001 -0.00063 -0.00023 -0.00086 -3.13886 D60 0.00033 0.00000 -0.00014 -0.00001 -0.00015 0.00018 D61 0.01315 0.00001 -0.00134 0.00053 -0.00080 0.01234 D62 -3.13793 -0.00008 -0.00321 0.00057 -0.00264 -3.14057 D63 -3.13237 0.00001 -0.00076 0.00035 -0.00041 -3.13278 D64 -0.00026 -0.00008 -0.00264 0.00039 -0.00225 -0.00251 D65 -1.44831 0.00013 -0.00664 0.00120 -0.00543 -1.45374 D66 1.99243 0.00000 0.00682 -0.00134 0.00548 1.99791 D67 -1.17280 0.00003 0.00814 -0.00204 0.00611 -1.16669 D68 -0.02569 0.00007 0.00061 0.00083 0.00144 -0.02425 D69 3.11682 0.00004 0.00106 -0.00010 0.00096 3.11778 D70 3.13860 0.00004 -0.00063 0.00149 0.00086 3.13946 D71 -0.00208 0.00001 -0.00018 0.00056 0.00038 -0.00169 D72 -3.12884 -0.00003 -0.00149 0.00035 -0.00114 -3.12998 D73 0.02175 -0.00006 -0.00150 -0.00077 -0.00228 0.01947 D74 -0.01026 0.00000 -0.00021 -0.00033 -0.00054 -0.01080 D75 3.14033 -0.00003 -0.00023 -0.00145 -0.00168 3.13865 D76 -3.14120 -0.00001 -0.00036 -0.00036 -0.00071 3.14128 D77 0.01051 -0.00003 0.00000 -0.00024 -0.00024 0.01027 D78 0.00130 -0.00004 0.00009 -0.00127 -0.00118 0.00011 D79 -3.13019 -0.00005 0.00044 -0.00115 -0.00071 -3.13090 D80 -3.10038 0.00007 -0.00058 -0.00029 -0.00088 -3.10126 D81 -0.00642 0.00003 0.00055 -0.00032 0.00023 -0.00619 D82 0.05148 0.00005 -0.00022 -0.00017 -0.00040 0.05109 D83 -3.13774 0.00001 0.00091 -0.00020 0.00071 -3.13703 D84 -1.53398 -0.00001 -0.00931 0.00024 -0.00906 -1.54304 D85 1.65685 0.00002 -0.01051 0.00026 -0.01024 1.64662 D86 -0.00591 -0.00002 -0.00094 0.00055 -0.00039 -0.00630 D87 3.14110 -0.00000 -0.00086 0.00050 -0.00036 3.14073 D88 3.08806 -0.00005 0.00020 0.00053 0.00073 3.08879 D89 -0.04812 -0.00003 0.00028 0.00047 0.00075 -0.04736 D90 1.46456 0.00010 -0.00739 0.00262 -0.00475 1.45981 D91 1.13255 0.00002 0.01485 0.00216 0.01702 1.14956 D92 -2.04180 0.00001 0.01842 0.00203 0.02045 -2.02136 D93 -0.02446 -0.00001 0.00094 0.00005 0.00100 -0.02347 D94 3.12267 -0.00002 0.00232 -0.00065 0.00167 3.12434 D95 -3.13413 -0.00000 -0.00254 0.00018 -0.00235 -3.13648 D96 0.01301 -0.00001 -0.00117 -0.00052 -0.00169 0.01132 D97 -3.11085 0.00006 -0.00134 0.00056 -0.00078 -3.11163 D98 0.03109 0.00001 -0.00148 0.00037 -0.00110 0.02999 D99 -0.00069 0.00004 0.00205 0.00043 0.00248 0.00180 D100 3.14125 -0.00001 0.00191 0.00025 0.00216 -3.13977 D101 -0.01652 -0.00003 0.00007 0.00004 0.00011 -0.01640 D102 3.13229 -0.00002 -0.00081 0.00025 -0.00056 3.13173 D103 3.13055 -0.00003 0.00143 -0.00066 0.00077 3.13132 D104 -0.00383 -0.00002 0.00054 -0.00045 0.00010 -0.00373 D105 -3.09310 0.00003 0.00112 0.00060 0.00172 -3.09138 D106 0.00711 0.00002 0.00018 0.00053 0.00071 0.00782 D107 0.04115 0.00002 0.00202 0.00038 0.00240 0.04355 D108 3.14136 0.00002 0.00108 0.00032 0.00140 -3.14043 D109 3.10544 0.00001 -0.00026 -0.00068 -0.00094 3.10449 D110 -0.04391 0.00001 -0.00127 -0.00042 -0.00169 -0.04561 D111 0.00520 0.00001 0.00070 -0.00061 0.00008 0.00529 D112 3.13904 0.00000 -0.00031 -0.00035 -0.00067 3.13837 D113 -0.00844 -0.00005 -0.00185 0.00013 -0.00172 -0.01016 D114 3.13281 0.00000 -0.00172 0.00031 -0.00140 3.13141 D115 3.14077 -0.00004 -0.00086 -0.00012 -0.00098 3.13979 D116 -0.00116 0.00001 -0.00072 0.00006 -0.00066 -0.00182 D117 0.01448 0.00000 0.00078 -0.00023 0.00055 0.01504 D118 -3.13599 0.00004 0.00080 0.00088 0.00168 -3.13431 D119 -3.13243 -0.00002 0.00071 -0.00018 0.00053 -3.13190 D120 0.00028 0.00002 0.00072 0.00093 0.00166 0.00194 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.097501 0.001800 NO RMS Displacement 0.019169 0.001200 NO Predicted change in Energy=-8.118279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.493654 -2.292792 -0.566523 2 16 0 4.230319 -1.425468 1.353226 3 6 0 3.708829 0.217782 0.920467 4 6 0 2.416344 0.650903 1.211659 5 9 0 1.546244 -0.170798 1.809062 6 6 0 2.008801 1.939312 0.905674 7 9 0 0.758765 2.305639 1.210302 8 6 0 2.873512 2.840674 0.288392 9 16 0 2.381405 4.519338 -0.019013 10 16 0 1.460954 4.352231 -1.923591 11 6 0 -0.177565 3.826919 -1.473464 12 6 0 -1.049503 4.662580 -0.773992 13 9 0 -0.654885 5.887929 -0.406709 14 6 0 -2.326894 4.247550 -0.439383 15 6 0 -2.792846 2.982981 -0.805162 16 6 0 -1.924395 2.150277 -1.511688 17 6 0 -0.640442 2.561759 -1.835841 18 9 0 0.153515 1.717505 -2.504285 19 9 0 -2.316605 0.924367 -1.881065 20 9 0 -3.115345 5.088073 0.240409 21 6 0 4.167367 2.406071 -0.006508 22 6 0 4.577842 1.123764 0.309838 23 9 0 5.829887 0.754443 0.007451 24 9 0 5.039878 3.230375 -0.600952 25 16 0 -4.458024 2.477790 -0.443082 26 16 0 -4.205352 1.493883 1.419984 27 6 0 -3.690132 -0.124380 0.892562 28 6 0 -2.408065 -0.589673 1.187403 29 9 0 -1.542199 0.187372 1.846402 30 6 0 -2.003929 -1.860372 0.806080 31 9 0 -0.763189 -2.257494 1.113425 32 6 0 -2.860093 -2.710388 0.105321 33 16 0 -2.362625 -4.360234 -0.329596 34 16 0 -1.423153 -4.038824 -2.204527 35 6 0 0.211494 -3.550673 -1.702643 36 6 0 1.074159 -4.432350 -1.049356 37 9 0 0.670021 -5.675460 -0.759969 38 6 0 2.351279 -4.045742 -0.682163 39 6 0 2.828151 -2.765164 -0.970177 40 6 0 1.969786 -1.886521 -1.631926 41 6 0 0.684486 -2.269092 -1.986160 42 9 0 -0.099759 -1.381871 -2.608836 43 9 0 2.372764 -0.645079 -1.930128 44 9 0 3.129874 -4.930085 -0.048004 45 6 0 -4.141260 -2.241752 -0.193096 46 6 0 -4.549470 -0.979071 0.200317 47 9 0 -5.790939 -0.580744 -0.103408 48 9 0 -5.004401 -3.013405 -0.863953 49 17 0 2.943038 2.638314 4.169711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122977 0.000000 3 C 3.021600 1.777499 0.000000 4 C 4.017771 2.760772 1.393880 0.000000 5 F 4.339756 2.997706 2.370099 1.337593 0.000000 6 C 5.123725 4.056746 2.419500 1.385539 2.341502 7 F 6.184825 5.098360 3.625745 2.342162 2.666716 8 C 5.450523 4.601605 2.824329 2.420026 3.625333 9 S 7.153074 6.375127 4.598702 4.059626 5.102619 10 S 7.429349 7.196438 5.498662 4.943925 5.864961 11 C 7.752012 7.416683 5.819006 4.901564 5.452360 12 C 8.896450 8.334621 6.728235 5.661136 6.063960 13 F 9.667326 8.969302 7.276948 6.283153 6.816361 14 C 9.450508 8.854017 7.383642 6.177388 6.291145 15 C 8.999100 8.568425 7.272957 6.053249 5.967260 16 C 7.862923 7.672952 6.432972 5.339173 5.334802 17 C 7.178911 7.056375 5.657527 4.720441 5.053096 18 F 6.218859 6.432651 5.159298 4.479539 4.910228 19 F 7.645767 7.671022 6.682342 5.660436 5.453258 20 F 10.631329 9.880453 8.411395 7.157611 7.200473 21 C 4.743352 4.066145 2.420361 2.762359 4.099614 22 C 3.528165 2.776332 1.396014 2.389341 3.621346 23 F 3.376478 3.020222 2.370757 3.621203 4.738298 24 F 5.550218 5.113813 3.627965 4.101483 5.438899 25 S 10.144271 9.692753 8.582797 7.302919 6.938185 26 S 9.693184 8.926792 8.031949 6.678389 6.000284 27 C 8.591000 8.039812 7.406920 6.163760 5.316179 28 C 7.321925 6.692846 6.175729 4.981419 4.024733 29 F 6.957366 6.013854 5.332127 4.035818 3.109367 30 C 6.655044 6.273305 6.080083 5.099981 4.057630 31 F 5.518864 5.068026 5.114994 4.310203 3.189309 32 C 7.396171 7.313154 7.238051 6.353192 5.363587 33 S 7.165125 7.410239 7.706065 7.094047 6.115921 34 S 6.382812 7.172794 7.363526 6.957413 6.315682 35 C 4.605423 5.477753 5.771768 5.568461 5.053433 36 C 4.062485 4.977457 5.696087 5.723033 5.153080 37 F 5.108819 5.933274 6.840213 6.852724 6.137507 38 C 2.770555 3.813061 4.752789 5.064510 4.676481 39 C 1.777631 3.026394 3.639793 4.074249 4.012255 40 C 2.769485 3.772759 3.737254 3.837174 3.868267 41 C 4.065180 4.943291 4.876440 4.663876 4.421444 42 F 5.108841 5.869362 5.433250 5.005909 4.867632 43 F 3.012067 3.852263 3.264275 3.398867 3.858707 44 F 3.013980 3.931509 5.270072 5.765700 5.348588 45 C 8.643135 8.552237 8.301399 7.303627 6.375358 46 C 9.170168 8.866406 8.375594 7.225109 6.356028 47 F 10.436399 10.161739 9.588094 8.402729 7.593409 48 F 9.529994 9.628991 9.462827 8.532454 7.624721 49 Cl 7.010857 5.109208 4.123469 3.602399 3.926169 6 7 8 9 10 6 C 0.000000 7 F 1.337753 0.000000 8 C 1.393275 2.368192 0.000000 9 S 2.765938 3.007430 1.776114 0.000000 10 S 3.758598 3.808266 3.028695 2.121926 0.000000 11 C 3.742132 3.223912 3.658673 3.023772 1.778570 12 C 4.426137 3.572454 4.453993 3.515912 2.778541 13 F 4.940562 4.176833 4.713652 3.352970 3.022594 14 C 5.092680 4.001721 5.436284 4.734834 4.069597 15 C 5.203078 4.139424 5.772671 5.454475 4.606576 16 C 4.621492 3.825274 5.170769 5.136190 4.059416 17 C 3.862879 3.361899 4.115584 4.032931 2.762129 18 F 3.888329 3.809250 4.056962 4.357791 2.998064 19 F 5.244537 4.574097 5.942735 6.201802 5.101178 20 F 6.050963 4.867378 6.396837 5.532180 5.115357 21 C 2.389424 3.620674 1.396390 2.766897 3.845441 22 C 2.760455 4.097927 2.419293 4.057388 5.012603 23 F 4.100173 5.437769 3.629248 5.105602 5.980016 24 F 3.622733 4.739589 2.374013 3.011239 3.977013 25 S 6.627891 5.475236 7.376867 7.150212 6.382769 26 S 6.251290 5.034419 7.294153 7.389821 7.173331 27 C 6.061092 5.079236 7.227585 7.697963 7.382713 28 C 5.097435 4.290940 6.361647 7.106085 7.004999 29 F 4.069873 3.191570 5.381999 6.135175 6.370073 30 C 5.527162 5.015129 6.793914 7.785411 7.619249 31 F 5.033912 4.811228 6.316454 7.556211 7.606494 32 C 6.779853 6.283124 7.982608 8.930716 8.524583 33 S 7.766565 7.519855 8.924803 10.072193 9.647156 34 S 7.562392 7.528216 8.485486 9.617342 8.877320 35 C 6.338262 6.563622 7.204156 8.524564 8.004115 36 C 6.730065 7.113791 7.610789 9.105120 8.836445 37 F 7.908948 8.221179 8.858836 10.363964 10.125916 38 C 6.201563 6.815978 6.974054 8.590766 8.535794 39 C 5.130521 5.894904 5.745561 7.359909 7.309962 40 C 4.591071 5.207594 5.181767 6.618606 6.266260 41 C 5.275147 5.581312 6.006257 7.268561 6.666988 42 F 5.275231 5.377788 5.921499 6.905622 5.982082 43 F 3.854001 4.601525 4.162097 5.506691 5.079818 44 F 7.025306 7.717589 7.782260 9.479063 9.615847 45 C 7.517436 6.830706 8.675824 9.396158 8.823833 46 C 7.212864 6.323508 8.348585 8.849724 8.310172 47 F 8.258625 7.277065 9.323751 9.633543 8.957526 48 F 8.766184 8.112265 9.882290 10.583301 9.857801 49 Cl 3.466315 3.693213 3.887213 4.625915 6.500955 11 12 13 14 15 11 C 0.000000 12 C 1.395661 0.000000 13 F 2.369296 1.338693 0.000000 14 C 2.421955 1.384174 2.342546 0.000000 15 C 2.828172 2.421006 3.628824 1.396439 0.000000 16 C 2.421571 2.760671 4.099107 2.389644 1.395272 17 C 1.395064 2.389206 3.620226 2.763351 2.423339 18 F 2.371041 3.621414 4.737697 4.100899 3.628979 19 F 3.628559 4.099439 5.438013 3.622444 2.371132 20 F 3.627454 2.340460 2.666908 1.338003 2.372474 21 C 4.800959 5.735556 5.961344 6.764159 7.029598 22 C 5.753356 6.735348 7.112815 7.615428 7.682900 23 F 6.908162 7.950485 8.281092 8.884511 8.943056 24 F 5.323425 6.257932 6.287340 7.438418 7.839290 25 S 4.604799 4.062121 5.108252 2.770159 1.777396 26 S 5.480709 4.981321 5.937194 3.816876 3.027188 27 C 5.792147 5.715357 6.859204 4.769305 3.652818 28 C 5.617974 5.768789 6.897402 5.104092 4.108799 29 F 5.111755 5.209290 6.193560 4.724998 4.050968 30 C 6.393528 6.779119 7.957823 6.241970 5.164936 31 F 6.637397 7.178562 8.286764 6.868187 5.938271 32 C 7.240504 7.642780 8.891354 6.999565 5.766104 33 S 8.550579 9.128688 10.389762 8.608558 7.371164 34 S 7.997241 8.826125 10.117451 8.520357 7.289721 35 C 7.391397 8.361222 9.566465 8.297681 7.247080 36 C 8.364341 9.343635 10.483832 9.342370 8.366630 37 F 9.566749 10.480078 11.644403 10.370651 9.325346 38 C 8.306624 9.349258 10.382231 9.524859 8.710918 39 C 7.262450 8.381293 9.344788 8.719770 8.041394 40 C 6.105704 7.262430 8.296513 7.583564 6.861360 41 C 6.177972 7.247354 8.415793 7.343538 6.408655 42 F 5.331661 6.387805 7.616266 6.430944 5.436717 43 F 5.168316 6.420266 7.359868 6.946001 6.411856 44 F 9.468696 10.488731 11.466581 10.684497 9.913048 45 C 7.360638 7.587239 8.848285 6.742672 5.430532 46 C 6.709146 6.710236 7.917825 5.715473 4.449109 47 F 7.267360 7.100940 8.265275 5.951884 4.709688 48 F 8.394038 8.635395 9.917717 7.750534 6.391485 49 Cl 6.557162 6.669200 6.666984 7.183701 7.600561 16 17 18 19 20 16 C 0.000000 17 C 1.386697 0.000000 18 F 2.343128 1.337890 0.000000 19 F 1.339076 2.343634 2.668138 0.000000 20 F 3.621996 4.101003 5.438706 4.740790 0.000000 21 C 6.280173 5.146428 4.777449 6.910232 7.764793 22 C 6.830137 5.822564 5.276976 7.236934 8.654807 23 F 8.024029 6.966296 6.281521 8.364251 9.942425 24 F 7.106135 5.851327 5.457838 7.814999 8.406342 25 S 2.769199 4.064575 5.108119 3.011079 3.013888 26 S 3.772045 4.944628 5.869379 3.845600 3.936714 27 C 3.751307 4.894909 5.450204 3.267943 5.284444 28 C 3.876384 4.711265 5.051071 3.422890 5.799469 29 F 3.908432 4.473231 4.913779 3.877741 5.391741 30 C 4.632891 5.328610 5.330504 3.882433 7.059469 31 F 5.260044 5.651410 5.452411 4.637274 7.762226 32 C 5.207332 6.040736 5.958028 4.177625 7.803806 33 S 6.631451 7.290313 6.928141 5.507829 9.495367 34 S 6.247899 6.657046 5.975873 5.053330 9.599035 35 C 6.090920 6.172953 5.329135 5.142868 9.458923 36 C 7.248176 7.244030 6.386322 6.394015 10.481120 37 F 8.278782 8.409910 7.613497 7.330382 11.453531 38 C 7.573648 7.344415 6.431586 6.923040 10.684647 39 C 6.858680 6.415342 5.440724 6.396160 9.922903 40 C 5.610245 5.161595 4.129026 5.131891 8.832279 41 C 5.153853 5.011501 4.055038 4.383579 8.574625 42 F 4.124209 4.054882 3.111463 3.280669 7.685839 43 F 5.143412 4.401376 3.291888 4.945275 8.227977 44 F 8.821538 8.575509 7.686512 8.203587 11.808870 45 C 5.093436 6.166689 6.281910 4.025284 7.413957 46 C 4.428859 5.653664 6.058420 3.597348 6.234465 47 F 4.938814 6.277282 6.810483 4.182872 6.277937 48 F 6.047281 7.146409 7.188622 4.874916 8.391787 49 Cl 7.497225 6.993843 7.291882 8.198375 7.625270 21 22 23 24 25 21 C 0.000000 22 C 1.383067 0.000000 23 F 2.343511 1.339945 0.000000 24 F 1.339446 2.341116 2.669178 0.000000 25 S 8.636731 9.167723 10.440979 9.528980 0.000000 26 S 8.542213 8.860807 10.161105 9.621532 2.122012 27 C 8.303722 8.381934 9.601381 9.470904 3.024052 28 C 7.323674 7.246301 8.429874 8.559371 4.033627 29 F 6.399613 6.379088 7.619118 7.653310 4.357728 30 C 7.546372 7.243689 8.297213 8.804014 5.138350 31 F 6.878478 6.372226 7.332366 8.168928 6.204631 32 C 8.693437 8.370509 9.355768 9.909643 5.456311 33 S 9.408935 8.868663 9.663890 10.606037 7.152772 34 S 8.810327 8.305798 8.970777 9.858168 7.401311 35 C 7.349054 6.705627 7.281812 8.397001 7.728730 36 C 7.577563 6.707727 7.115940 8.639754 8.872579 37 F 8.838001 7.914859 8.279903 9.921433 9.637051 38 C 6.736510 5.715369 5.968086 7.757386 9.432934 39 C 5.428059 4.452372 4.727981 6.401137 8.991927 40 C 5.088977 4.431051 4.956070 6.055658 7.859854 41 C 6.156835 5.651663 6.292169 7.150690 7.166547 42 F 6.271281 6.056138 6.824185 7.191681 6.211437 43 F 4.028701 3.606747 4.202925 4.888696 7.656585 44 F 7.409271 6.234882 6.293409 8.399225 10.611734 45 C 9.522098 9.359614 10.413509 10.695972 4.736762 46 C 9.353353 9.367055 10.524890 10.503193 3.517416 47 F 10.397034 10.516070 11.697804 11.492553 3.353606 48 F 10.687715 10.503015 11.503818 11.829687 5.534337 49 Cl 4.358179 4.457025 5.404376 5.244664 8.722347 26 27 28 29 30 26 S 0.000000 27 C 1.778314 0.000000 28 C 2.761438 1.395394 0.000000 29 F 2.996863 2.370784 1.337087 0.000000 30 C 4.058838 2.421658 1.386870 2.342801 0.000000 31 F 5.100519 3.628492 2.343655 2.668610 1.338508 32 C 4.605861 2.827746 2.423358 3.628391 1.395209 33 S 6.381798 4.604172 4.064539 5.107718 2.769067 34 S 7.175553 5.482155 4.936789 5.855334 3.761212 35 C 7.396409 5.804933 4.897140 5.444643 3.749521 36 C 8.312106 6.710299 5.647578 6.047526 4.419540 37 F 8.939850 7.249570 6.255565 6.786743 4.915019 38 C 8.837187 7.372617 6.171794 6.282680 5.094953 39 C 8.562857 7.275407 6.066784 5.979176 5.227116 40 C 7.672914 6.443046 5.366191 5.360395 4.662078 41 C 7.047859 5.658984 4.738757 5.067630 3.897593 42 F 6.430960 5.170285 4.513013 4.938857 3.939097 43 F 7.685703 6.708011 5.707749 5.502917 5.302755 44 F 9.860420 8.395947 7.143820 7.183690 6.042229 45 C 4.069534 2.421866 2.763894 4.100648 2.389977 46 C 2.778759 1.395765 2.389893 3.621307 2.761054 47 F 3.023059 2.369307 3.620789 4.737463 4.099520 48 F 5.115710 3.627549 4.101646 5.438551 3.622338 49 Cl 7.744043 7.897539 6.924475 5.614466 7.484962 31 32 33 34 35 31 F 0.000000 32 C 2.370316 0.000000 33 S 3.010319 1.777250 0.000000 34 S 3.823284 3.027364 2.121622 0.000000 35 C 3.248470 3.661893 3.027662 1.778272 0.000000 36 C 3.575397 4.447108 3.512085 2.779541 1.395826 37 F 4.152853 4.690637 3.333464 3.024351 2.369304 38 C 4.015205 5.437067 4.737520 4.069886 2.421807 39 C 4.182923 5.789285 5.467975 4.606453 2.828502 40 C 3.891494 5.198511 5.156074 4.058610 2.421981 41 C 3.421012 4.139212 4.049934 2.760757 1.395189 42 F 3.880991 4.092805 4.380200 2.995704 2.371027 43 F 4.658036 5.982587 6.228000 5.099194 3.628403 44 F 4.862879 6.389856 5.529156 5.116149 3.627333 45 C 3.621962 1.396446 2.769501 3.829285 4.789412 46 C 4.099276 2.420842 4.061448 4.991916 5.735954 47 F 5.437872 3.628885 5.107743 5.954038 6.885291 48 F 4.740180 2.372629 3.013049 3.959035 5.310143 49 Cl 6.859003 8.877173 9.867800 10.211694 8.958204 36 37 38 39 40 36 C 0.000000 37 F 1.338803 0.000000 38 C 1.383955 2.342790 0.000000 39 C 2.421212 3.629261 1.396509 0.000000 40 C 2.760938 4.099482 2.389523 1.395247 0.000000 41 C 2.389379 3.620372 2.763167 2.423553 1.387025 42 F 3.621531 4.737697 4.100715 3.629237 2.343511 43 F 4.099457 5.438137 3.622483 2.371422 1.338840 44 F 2.340173 2.667087 1.338069 2.372408 3.621863 45 C 5.721231 5.938022 6.756228 7.032105 6.288187 46 C 6.716548 7.086699 7.602866 7.680461 6.832370 47 F 7.928382 8.254162 8.867743 8.933739 8.016874 48 F 6.244731 6.268685 7.429993 7.837205 7.106260 49 Cl 8.984745 9.929108 8.280547 7.458500 7.421613 41 42 43 44 45 41 C 0.000000 42 F 1.337882 0.000000 43 F 2.343254 2.667747 0.000000 44 F 4.100884 5.438585 4.740978 0.000000 45 C 5.148169 4.786327 6.928142 7.753552 0.000000 46 C 5.817141 5.277643 7.250356 8.639704 1.384115 47 F 6.951719 6.269650 8.365829 9.924753 2.342740 48 F 5.846091 5.455459 7.821014 8.396776 1.338099 49 Cl 8.190142 8.448029 6.950822 8.666296 9.645538 46 47 48 49 46 C 0.000000 47 F 1.338715 0.000000 48 F 2.340544 2.667378 0.000000 49 Cl 9.218418 10.242277 10.974583 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.802915 4.680403 -0.473445 2 16 0 -2.348084 3.786627 1.373440 3 6 0 -2.915689 2.192104 0.830461 4 6 0 -2.213274 1.036734 1.169042 5 9 0 -1.093513 1.114793 1.896503 6 6 0 -2.663015 -0.213557 0.776332 7 9 0 -1.953568 -1.290680 1.131401 8 6 0 -3.825854 -0.356479 0.022279 9 16 0 -4.452040 -1.963648 -0.401370 10 16 0 -3.424264 -2.357468 -2.215524 11 6 0 -1.875787 -2.987698 -1.608615 12 6 0 -1.794616 -4.204341 -0.929604 13 9 0 -2.901970 -4.921511 -0.702593 14 6 0 -0.582215 -4.690936 -0.472165 15 6 0 0.604693 -3.987968 -0.689250 16 6 0 0.525170 -2.775617 -1.375299 17 6 0 -0.691273 -2.282436 -1.822477 18 9 0 -0.709990 -1.108832 -2.464545 19 9 0 1.631233 -2.056442 -1.604504 20 9 0 -0.566704 -5.858500 0.181139 21 6 0 -4.528004 0.801007 -0.319945 22 6 0 -4.085467 2.048094 0.082307 23 9 0 -4.794861 3.128747 -0.270402 24 9 0 -5.651578 0.722348 -1.044867 25 16 0 2.171062 -4.648131 -0.169815 26 16 0 2.380701 -3.775262 1.752965 27 6 0 3.043298 -2.177471 1.340131 28 6 0 2.304467 -1.019845 1.587424 29 9 0 1.077487 -1.100660 2.112581 30 6 0 2.821474 0.233600 1.295896 31 9 0 2.071032 1.311891 1.552270 32 6 0 4.090814 0.378483 0.735186 33 16 0 4.776619 1.987176 0.418334 34 16 0 4.054107 2.377674 -1.537878 35 6 0 2.426964 3.007988 -1.195297 36 6 0 2.232729 4.217101 -0.525486 37 9 0 3.286253 4.923907 -0.097809 38 6 0 0.960971 4.706178 -0.283065 39 6 0 -0.172422 4.015737 -0.717748 40 6 0 0.021290 2.811916 -1.395985 41 6 0 1.295466 2.314209 -1.625336 42 9 0 1.422018 1.149073 -2.270603 43 9 0 -1.029329 2.105927 -1.832190 44 9 0 0.835755 5.865213 0.373736 45 6 0 4.827265 -0.781084 0.483977 46 6 0 4.317066 -2.031174 0.788522 47 9 0 5.066929 -3.110959 0.535685 48 9 0 6.050087 -0.702431 -0.053636 49 17 0 -4.181223 -0.263068 3.892087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0514102 0.0487585 0.0306243 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9780.2409998119 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9780.0655636601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999255 -0.000639 0.000473 0.038588 Ang= -4.42 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 80901747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 5193. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 5185 4849. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 5193. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1398 990. Error on total polarization charges = 0.03225 SCF Done: E(RB3LYP) = -6158.91725112 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024253 -0.000047949 0.000050780 2 16 -0.000069706 0.000061099 0.000008388 3 6 -0.000069738 -0.000092167 -0.000051010 4 6 0.000094540 -0.000018145 0.000107754 5 9 -0.000016012 -0.000097029 -0.000068125 6 6 -0.000059738 -0.000023062 -0.000062107 7 9 0.000014630 -0.000013903 0.000081677 8 6 0.000090077 0.000035837 0.000011744 9 16 -0.000057827 -0.000016456 0.000014170 10 16 -0.000032547 0.000019375 -0.000051182 11 6 0.000012867 0.000089885 0.000019892 12 6 -0.000054943 0.000025878 -0.000033787 13 9 0.000005091 -0.000026799 0.000008586 14 6 0.000047636 0.000021642 -0.000041569 15 6 0.000005037 -0.000049817 -0.000022476 16 6 0.000017951 -0.000009828 0.000043508 17 6 -0.000027793 0.000039701 -0.000012233 18 9 0.000053641 -0.000039356 0.000032062 19 9 -0.000025965 0.000022868 0.000017295 20 9 -0.000019446 0.000001465 -0.000007412 21 6 0.000030700 -0.000097360 0.000021073 22 6 -0.000064398 0.000108920 0.000005706 23 9 0.000044790 -0.000009453 0.000010756 24 9 0.000006100 0.000036373 0.000006438 25 16 0.000014856 0.000007749 -0.000009794 26 16 -0.000098923 0.000008149 0.000034159 27 6 -0.000022959 0.000015956 0.000002108 28 6 0.000009968 -0.000077898 -0.000039803 29 9 0.000075818 0.000025001 0.000013755 30 6 -0.000068140 0.000064489 0.000073600 31 9 0.000083158 0.000013203 -0.000005345 32 6 -0.000011336 -0.000060782 -0.000063661 33 16 0.000023214 0.000001685 0.000011077 34 16 0.000004942 0.000036509 -0.000056821 35 6 0.000001444 -0.000047919 -0.000011880 36 6 -0.000038648 -0.000028415 -0.000020792 37 9 0.000008686 0.000015857 -0.000000749 38 6 0.000036436 0.000035974 0.000004703 39 6 0.000045891 0.000034440 0.000065008 40 6 -0.000062509 0.000044269 0.000010720 41 6 0.000091147 -0.000040260 -0.000034464 42 9 0.000008114 -0.000049889 0.000002559 43 9 -0.000000952 0.000017573 -0.000034291 44 9 -0.000014092 -0.000007208 -0.000011179 45 6 0.000001494 0.000041025 0.000021058 46 6 -0.000009186 -0.000014468 0.000002934 47 9 0.000007729 0.000008433 -0.000012274 48 9 0.000021437 0.000019617 0.000000410 49 17 -0.000008283 0.000015192 -0.000030969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108920 RMS 0.000042471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337551 RMS 0.000058810 Search for a local minimum. Step number 25 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.87D-05 DEPred=-8.12D-07 R=-2.31D+01 Trust test=-2.31D+01 RLast= 6.29D-02 DXMaxT set to 1.65D-01 ITU= -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00240 0.00543 0.00896 0.01078 0.01241 Eigenvalues --- 0.01496 0.01577 0.01590 0.01720 0.01747 Eigenvalues --- 0.01887 0.02031 0.02060 0.02101 0.02127 Eigenvalues --- 0.02160 0.02183 0.02252 0.02297 0.02308 Eigenvalues --- 0.02322 0.02336 0.02339 0.02362 0.02375 Eigenvalues --- 0.02392 0.02397 0.02417 0.02426 0.02437 Eigenvalues --- 0.02438 0.02448 0.02472 0.02502 0.02527 Eigenvalues --- 0.02546 0.02668 0.02692 0.02783 0.02964 Eigenvalues --- 0.03142 0.03429 0.04298 0.05049 0.09373 Eigenvalues --- 0.10140 0.12048 0.12875 0.14000 0.17491 Eigenvalues --- 0.17650 0.20855 0.23165 0.24426 0.24619 Eigenvalues --- 0.24740 0.24968 0.24977 0.24984 0.24991 Eigenvalues --- 0.24995 0.24995 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25020 0.25026 Eigenvalues --- 0.25045 0.25075 0.25096 0.25137 0.25202 Eigenvalues --- 0.25335 0.25438 0.25700 0.26076 0.26473 Eigenvalues --- 0.26644 0.27314 0.27621 0.27886 0.28330 Eigenvalues --- 0.28966 0.29165 0.29291 0.29728 0.29928 Eigenvalues --- 0.30046 0.30249 0.30799 0.31342 0.32446 Eigenvalues --- 0.40378 0.43406 0.43532 0.44088 0.44579 Eigenvalues --- 0.44676 0.45122 0.45292 0.46388 0.46951 Eigenvalues --- 0.47882 0.48201 0.48412 0.48492 0.49017 Eigenvalues --- 0.49344 0.49432 0.49998 0.50228 0.50340 Eigenvalues --- 0.50348 0.50852 0.51075 0.52232 0.52984 Eigenvalues --- 0.54015 0.54036 0.54745 0.54865 0.55343 Eigenvalues --- 0.55675 0.56480 0.56542 0.56875 0.56989 Eigenvalues --- 0.57057 0.57137 0.57993 0.58350 0.59663 Eigenvalues --- 0.60254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.23694725D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26780 0.37028 0.00000 0.00000 0.36192 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01297216 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01184 -0.00003 -0.00018 0.00095 0.00076 4.01261 R2 3.35924 -0.00007 -0.00119 0.00064 -0.00055 3.35869 R3 3.35899 -0.00006 -0.00052 0.00016 -0.00037 3.35862 R4 2.63405 -0.00011 0.00031 -0.00046 -0.00016 2.63390 R5 2.63808 0.00004 -0.00026 0.00029 0.00003 2.63812 R6 2.52769 0.00004 0.00018 -0.00015 0.00003 2.52772 R7 2.61829 0.00007 -0.00042 0.00033 -0.00009 2.61820 R8 2.52799 -0.00000 -0.00053 0.00052 -0.00002 2.52797 R9 2.63291 0.00010 0.00089 -0.00071 0.00017 2.63308 R10 6.55039 -0.00003 0.00639 -0.01384 -0.00744 6.54294 R11 3.35637 0.00010 -0.00060 0.00086 0.00026 3.35663 R12 2.63880 0.00003 -0.00021 0.00021 -0.00000 2.63879 R13 4.00986 0.00002 -0.00003 -0.00033 -0.00037 4.00949 R14 3.36101 -0.00005 -0.00001 0.00001 -0.00000 3.36101 R15 2.63742 0.00000 0.00030 -0.00028 0.00002 2.63744 R16 2.63629 -0.00002 -0.00006 0.00002 -0.00005 2.63624 R17 2.52976 -0.00002 -0.00008 0.00007 -0.00001 2.52975 R18 2.61571 -0.00003 -0.00030 0.00028 -0.00002 2.61569 R19 2.63889 0.00000 0.00031 -0.00023 0.00009 2.63897 R20 2.52846 0.00001 0.00046 -0.00037 0.00008 2.52854 R21 2.63668 -0.00005 0.00025 -0.00026 -0.00001 2.63667 R22 3.35879 -0.00002 -0.00085 0.00072 -0.00013 3.35866 R23 2.62048 -0.00001 -0.00007 -0.00003 -0.00009 2.62038 R24 2.53049 -0.00002 0.00026 -0.00008 0.00017 2.53066 R25 2.52825 0.00004 -0.00008 0.00010 0.00002 2.52827 R26 2.61362 -0.00003 0.00032 -0.00025 0.00007 2.61369 R27 2.53119 0.00003 0.00034 -0.00024 0.00010 2.53129 R28 2.53213 0.00004 0.00062 -0.00044 0.00018 2.53231 R29 4.01002 0.00002 -0.00031 0.00094 0.00063 4.01065 R30 3.36053 0.00004 -0.00117 0.00108 -0.00009 3.36043 R31 2.63691 0.00010 -0.00004 0.00023 0.00019 2.63710 R32 2.63761 -0.00004 0.00036 -0.00041 -0.00005 2.63756 R33 2.52673 0.00007 0.00047 -0.00039 0.00007 2.52680 R34 2.62080 0.00001 0.00020 -0.00030 -0.00010 2.62070 R35 2.52941 0.00007 -0.00037 0.00036 -0.00001 2.52941 R36 2.63656 0.00010 0.00017 -0.00007 0.00010 2.63666 R37 3.35852 0.00007 -0.00028 0.00032 0.00005 3.35856 R38 2.63890 0.00000 0.00033 -0.00030 0.00003 2.63893 R39 4.00928 0.00006 0.00028 -0.00071 -0.00043 4.00885 R40 3.36045 -0.00005 -0.00030 0.00023 -0.00008 3.36037 R41 2.63773 -0.00004 0.00043 -0.00035 0.00008 2.63781 R42 2.63653 -0.00005 -0.00020 -0.00002 -0.00021 2.63631 R43 2.52997 -0.00002 -0.00009 0.00014 0.00005 2.53002 R44 2.61530 0.00001 -0.00039 0.00023 -0.00015 2.61514 R45 2.63902 -0.00000 0.00054 -0.00034 0.00020 2.63922 R46 2.52858 -0.00001 0.00041 -0.00031 0.00010 2.52868 R47 2.63664 0.00004 -0.00006 0.00008 0.00002 2.63666 R48 2.62110 -0.00005 0.00009 -0.00005 0.00004 2.62113 R49 2.53004 0.00002 0.00055 -0.00049 0.00006 2.53010 R50 2.52823 -0.00004 -0.00022 0.00023 0.00002 2.52825 R51 2.61560 -0.00002 -0.00069 0.00068 -0.00001 2.61559 R52 2.52864 -0.00003 0.00036 -0.00032 0.00003 2.52867 R53 2.52980 -0.00000 0.00061 -0.00055 0.00006 2.52987 A1 1.76979 -0.00017 -0.00075 0.00024 -0.00051 1.76928 A2 1.76595 0.00011 -0.00046 0.00013 -0.00033 1.76562 A3 2.10417 -0.00014 0.00087 -0.00127 -0.00040 2.10377 A4 2.12213 0.00012 -0.00005 0.00058 0.00053 2.12267 A5 2.05662 0.00001 -0.00089 0.00074 -0.00014 2.05647 A6 2.10087 -0.00008 -0.00088 0.00056 -0.00032 2.10054 A7 2.11245 0.00001 0.00073 -0.00060 0.00013 2.11258 A8 2.06979 0.00007 0.00015 0.00006 0.00021 2.07000 A9 2.07055 -0.00004 0.00033 -0.00029 0.00004 2.07059 A10 2.11399 -0.00001 -0.00009 0.00016 0.00007 2.11406 A11 1.47092 0.00005 -0.00291 -0.00281 -0.00571 1.46521 A12 2.09864 0.00005 -0.00023 0.00012 -0.00010 2.09854 A13 1.55299 -0.00003 0.00315 0.00402 0.00717 1.56017 A14 1.69054 -0.00005 -0.00253 -0.00035 -0.00287 1.68767 A15 2.11316 0.00007 0.00096 -0.00085 0.00011 2.11327 A16 2.05700 -0.00004 -0.00045 0.00028 -0.00017 2.05684 A17 2.11102 -0.00002 -0.00044 0.00041 -0.00002 2.11100 A18 1.77328 0.00007 0.00130 0.00044 0.00175 1.77503 A19 1.76779 -0.00025 0.00048 -0.00014 0.00034 1.76813 A20 2.12415 0.00003 -0.00011 0.00053 0.00042 2.12458 A21 2.10341 -0.00004 0.00037 -0.00070 -0.00033 2.10308 A22 2.05544 0.00001 -0.00023 0.00015 -0.00008 2.05536 A23 2.09601 -0.00001 -0.00009 0.00006 -0.00003 2.09598 A24 2.11551 -0.00001 -0.00008 0.00008 -0.00000 2.11551 A25 2.07164 0.00001 0.00017 -0.00014 0.00003 2.07167 A26 2.11313 -0.00001 0.00062 -0.00050 0.00013 2.11325 A27 2.06949 0.00002 -0.00015 0.00013 -0.00002 2.06946 A28 2.10056 -0.00001 -0.00048 0.00038 -0.00010 2.10046 A29 2.05488 0.00001 -0.00085 0.00061 -0.00024 2.05464 A30 2.11371 0.00005 0.00039 -0.00005 0.00034 2.11405 A31 2.11373 -0.00006 0.00054 -0.00057 -0.00002 2.11371 A32 2.11482 0.00001 0.00044 -0.00029 0.00016 2.11498 A33 2.09872 -0.00005 -0.00008 0.00004 -0.00004 2.09869 A34 2.06960 0.00004 -0.00036 0.00024 -0.00012 2.06947 A35 2.11250 -0.00001 0.00010 -0.00006 0.00004 2.11254 A36 2.10036 -0.00001 0.00006 -0.00014 -0.00008 2.10028 A37 2.07032 0.00002 -0.00016 0.00020 0.00004 2.07037 A38 2.11209 0.00002 0.00010 -0.00008 0.00002 2.11211 A39 2.10105 -0.00003 0.00037 -0.00031 0.00006 2.10111 A40 2.07003 0.00002 -0.00047 0.00038 -0.00008 2.06995 A41 2.11414 0.00001 0.00059 -0.00049 0.00009 2.11423 A42 2.09612 -0.00001 0.00020 -0.00020 -0.00001 2.09612 A43 2.07287 -0.00000 -0.00077 0.00068 -0.00009 2.07278 A44 1.77122 -0.00011 -0.00060 0.00021 -0.00038 1.77084 A45 1.76811 -0.00018 0.00071 -0.00132 -0.00061 1.76750 A46 2.10246 0.00012 0.00002 0.00045 0.00048 2.10293 A47 2.12463 -0.00009 0.00068 -0.00091 -0.00024 2.12439 A48 2.05588 -0.00003 -0.00074 0.00053 -0.00021 2.05567 A49 2.10057 0.00004 -0.00021 0.00030 0.00009 2.10066 A50 2.11199 0.00000 0.00050 -0.00046 0.00004 2.11203 A51 2.07063 -0.00004 -0.00029 0.00016 -0.00013 2.07050 A52 2.07011 -0.00004 -0.00016 0.00017 0.00000 2.07011 A53 2.11471 0.00001 0.00001 0.00014 0.00014 2.11485 A54 2.09832 0.00003 0.00016 -0.00031 -0.00015 2.09817 A55 2.11380 0.00011 -0.00003 0.00022 0.00019 2.11399 A56 2.05541 -0.00006 -0.00054 0.00035 -0.00019 2.05522 A57 2.11302 -0.00005 0.00056 -0.00066 -0.00010 2.11292 A58 1.77172 0.00034 0.00035 0.00108 0.00142 1.77314 A59 1.77135 -0.00028 0.00092 -0.00017 0.00075 1.77211 A60 2.12564 0.00002 0.00071 0.00028 0.00099 2.12663 A61 2.10185 -0.00003 -0.00034 -0.00054 -0.00088 2.10096 A62 2.05534 0.00001 -0.00043 0.00032 -0.00011 2.05523 A63 2.09567 0.00002 -0.00020 0.00018 -0.00002 2.09566 A64 2.11536 -0.00002 -0.00005 -0.00006 -0.00010 2.11526 A65 2.07213 0.00001 0.00025 -0.00012 0.00012 2.07225 A66 2.11362 0.00001 0.00070 -0.00041 0.00028 2.11390 A67 2.06926 -0.00003 -0.00032 0.00026 -0.00006 2.06921 A68 2.10028 0.00002 -0.00038 0.00015 -0.00023 2.10006 A69 2.11388 -0.00002 0.00070 -0.00025 0.00045 2.11433 A70 2.11386 0.00002 0.00030 -0.00048 -0.00018 2.11368 A71 2.05466 -0.00001 -0.00094 0.00066 -0.00028 2.05437 A72 2.11475 -0.00004 0.00043 -0.00046 -0.00003 2.11472 A73 2.09948 0.00005 0.00008 0.00016 0.00024 2.09972 A74 2.06893 -0.00001 -0.00051 0.00030 -0.00021 2.06872 A75 2.11252 0.00005 0.00029 -0.00006 0.00023 2.11276 A76 2.10019 -0.00007 -0.00002 -0.00024 -0.00026 2.09993 A77 2.07048 0.00001 -0.00027 0.00029 0.00002 2.07050 A78 2.11296 0.00006 0.00037 -0.00034 0.00004 2.11299 A79 2.10065 -0.00003 -0.00045 0.00047 0.00002 2.10067 A80 2.06956 -0.00003 0.00008 -0.00013 -0.00005 2.06951 A81 2.11532 0.00002 0.00040 -0.00023 0.00018 2.11550 A82 2.09587 -0.00002 -0.00037 0.00024 -0.00012 2.09575 A83 2.07197 0.00000 -0.00004 -0.00002 -0.00006 2.07191 D1 -1.44271 0.00012 0.00489 0.00094 0.00584 -1.43687 D2 -1.62279 0.00005 0.01172 -0.00533 0.00639 -1.61640 D3 1.56263 0.00003 0.00988 -0.00330 0.00659 1.56922 D4 1.97506 0.00003 -0.01481 0.00986 -0.00495 1.97011 D5 -1.19178 -0.00002 -0.01738 0.01206 -0.00532 -1.19710 D6 -0.01216 -0.00006 -0.00314 0.00287 -0.00027 -0.01243 D7 3.11627 -0.00004 -0.00399 0.00458 0.00059 3.11686 D8 -3.12943 -0.00002 -0.00067 0.00075 0.00008 -3.12935 D9 -0.00100 0.00000 -0.00152 0.00246 0.00094 -0.00006 D10 -3.12624 0.00004 0.00267 -0.00315 -0.00047 -3.12671 D11 0.02683 0.00003 0.00176 -0.00175 0.00001 0.02684 D12 -0.00923 -0.00001 0.00019 -0.00103 -0.00084 -0.01007 D13 -3.13935 -0.00002 -0.00072 0.00036 -0.00035 -3.13970 D14 -3.13788 0.00003 0.00434 -0.00326 0.00108 -3.13680 D15 0.00837 0.00000 0.00161 -0.00225 -0.00064 0.00773 D16 -1.64225 0.00004 0.00630 -0.00016 0.00614 -1.63612 D17 -0.00922 0.00005 0.00350 -0.00158 0.00192 -0.00730 D18 3.13702 0.00002 0.00077 -0.00057 0.00020 3.13723 D19 1.48640 0.00006 0.00546 0.00152 0.00698 1.49339 D20 -3.07974 0.00001 -0.00164 0.00320 0.00157 -3.07817 D21 -0.00538 0.00000 -0.00032 0.00052 0.00020 -0.00517 D22 0.06658 -0.00002 -0.00441 0.00423 -0.00018 0.06641 D23 3.14095 -0.00003 -0.00309 0.00155 -0.00154 3.13940 D24 -1.55363 0.00003 -0.00656 -0.00028 -0.00684 -1.56047 D25 1.52074 0.00002 -0.00524 -0.00296 -0.00820 1.51253 D26 -1.53944 0.00006 0.01052 -0.00584 0.00468 -1.53476 D27 1.67147 0.00007 0.00916 -0.00307 0.00609 1.67756 D28 -0.00485 -0.00001 -0.00101 0.00091 -0.00010 -0.00495 D29 3.14033 0.00001 -0.00061 0.00097 0.00036 3.14069 D30 3.06960 -0.00001 0.00037 -0.00182 -0.00146 3.06814 D31 -0.06841 0.00001 0.00076 -0.00176 -0.00100 -0.06940 D32 1.45911 0.00020 0.00717 -0.00122 0.00596 1.46507 D33 1.16564 0.00016 0.00235 -0.00154 0.00081 1.16645 D34 -1.99680 0.00020 0.00382 -0.00257 0.00124 -1.99556 D35 -0.01681 0.00002 0.00258 -0.00222 0.00036 -0.01645 D36 3.13133 0.00005 0.00298 -0.00164 0.00133 3.13266 D37 -3.13811 -0.00002 0.00115 -0.00120 -0.00005 -3.13816 D38 0.01003 0.00000 0.00154 -0.00062 0.00092 0.01095 D39 -3.12096 -0.00006 -0.00392 0.00262 -0.00130 -3.12226 D40 0.02323 0.00000 -0.00282 0.00314 0.00032 0.02355 D41 0.00059 -0.00002 -0.00250 0.00163 -0.00088 -0.00029 D42 -3.13841 0.00005 -0.00141 0.00215 0.00074 -3.13767 D43 -0.01388 0.00001 0.00017 -0.00039 -0.00022 -0.01411 D44 3.13308 -0.00001 0.00057 -0.00139 -0.00082 3.13226 D45 3.13417 0.00004 0.00056 0.00017 0.00073 3.13490 D46 -0.00205 0.00001 0.00096 -0.00083 0.00013 -0.00192 D47 0.00663 -0.00002 -0.00095 0.00042 -0.00052 0.00611 D48 -3.09088 -0.00004 -0.00313 0.00064 -0.00249 -3.09337 D49 -3.14043 0.00000 -0.00135 0.00144 0.00009 -3.14034 D50 0.04524 -0.00002 -0.00354 0.00165 -0.00188 0.04336 D51 0.00398 0.00000 -0.00002 0.00058 0.00056 0.00454 D52 3.13504 -0.00001 0.00022 0.00007 0.00030 3.13534 D53 3.10149 0.00003 0.00216 0.00038 0.00254 3.10403 D54 -0.05063 0.00002 0.00241 -0.00013 0.00228 -0.04836 D55 -1.62722 -0.00003 -0.00214 -0.00023 -0.00237 -1.62960 D56 1.55994 -0.00006 -0.00436 -0.00004 -0.00440 1.55553 D57 -0.00762 0.00001 0.00178 -0.00164 0.00014 -0.00748 D58 3.13142 -0.00005 0.00071 -0.00215 -0.00145 3.12997 D59 -3.13886 0.00003 0.00154 -0.00114 0.00040 -3.13846 D60 0.00018 -0.00003 0.00047 -0.00165 -0.00119 -0.00100 D61 0.01234 0.00002 0.00108 -0.00065 0.00043 0.01278 D62 -3.14057 0.00003 0.00198 -0.00203 -0.00005 -3.14062 D63 -3.13278 -0.00001 0.00070 -0.00072 -0.00002 -3.13279 D64 -0.00251 0.00000 0.00160 -0.00210 -0.00050 -0.00300 D65 -1.45374 0.00014 0.00307 0.00150 0.00456 -1.44918 D66 1.99791 -0.00003 -0.00158 -0.00598 -0.00756 1.99035 D67 -1.16669 -0.00000 -0.00341 -0.00250 -0.00591 -1.17260 D68 -0.02425 0.00000 -0.00159 0.00290 0.00130 -0.02295 D69 3.11778 0.00001 -0.00169 0.00275 0.00106 3.11884 D70 3.13946 -0.00002 0.00014 -0.00043 -0.00029 3.13918 D71 -0.00169 -0.00001 0.00005 -0.00058 -0.00053 -0.00222 D72 -3.12998 -0.00002 0.00225 -0.00355 -0.00130 -3.13128 D73 0.01947 -0.00001 0.00251 -0.00348 -0.00097 0.01850 D74 -0.01080 0.00001 0.00048 -0.00016 0.00031 -0.01049 D75 3.13865 0.00002 0.00074 -0.00009 0.00064 3.13929 D76 3.14128 -0.00001 0.00021 0.00007 0.00028 3.14156 D77 0.01027 0.00001 -0.00027 0.00080 0.00053 0.01080 D78 0.00011 0.00000 0.00012 -0.00008 0.00004 0.00015 D79 -3.13090 0.00002 -0.00037 0.00066 0.00029 -3.13061 D80 -3.10126 0.00003 0.00003 0.00195 0.00198 -3.09928 D81 -0.00619 -0.00000 -0.00002 -0.00026 -0.00028 -0.00647 D82 0.05109 0.00005 -0.00047 0.00270 0.00223 0.05332 D83 -3.13703 0.00002 -0.00051 0.00048 -0.00003 -3.13706 D84 -1.54304 0.00001 0.00261 0.00689 0.00951 -1.53353 D85 1.64662 0.00005 0.00269 0.00915 0.01185 1.65846 D86 -0.00630 -0.00000 0.00054 -0.00048 0.00006 -0.00623 D87 3.14073 0.00000 0.00041 -0.00016 0.00026 3.14099 D88 3.08879 -0.00003 0.00048 -0.00267 -0.00219 3.08660 D89 -0.04736 -0.00003 0.00035 -0.00235 -0.00200 -0.04936 D90 1.45981 0.00005 0.00430 -0.00018 0.00412 1.46394 D91 1.14956 -0.00009 -0.00834 -0.00084 -0.00917 1.14039 D92 -2.02136 -0.00003 -0.01097 0.00158 -0.00939 -2.03074 D93 -0.02347 0.00005 -0.00117 0.00204 0.00087 -0.02259 D94 3.12434 0.00009 -0.00167 0.00261 0.00094 3.12528 D95 -3.13648 -0.00000 0.00140 -0.00030 0.00110 -3.13539 D96 0.01132 0.00004 0.00089 0.00027 0.00117 0.01249 D97 -3.11163 -0.00010 0.00097 -0.00176 -0.00079 -3.11242 D98 0.02999 -0.00006 0.00102 -0.00159 -0.00057 0.02942 D99 0.00180 -0.00005 -0.00154 0.00056 -0.00098 0.00082 D100 -3.13977 -0.00001 -0.00149 0.00073 -0.00076 -3.14053 D101 -0.01640 0.00000 0.00020 -0.00090 -0.00070 -0.01711 D102 3.13173 -0.00002 0.00035 -0.00081 -0.00046 3.13127 D103 3.13132 0.00004 -0.00030 -0.00033 -0.00063 3.13069 D104 -0.00373 0.00001 -0.00014 -0.00025 -0.00039 -0.00412 D105 -3.09138 -0.00005 -0.00247 0.00267 0.00020 -3.09118 D106 0.00782 -0.00004 -0.00066 0.00067 0.00001 0.00783 D107 0.04355 -0.00002 -0.00262 0.00258 -0.00005 0.04350 D108 -3.14043 -0.00001 -0.00082 0.00058 -0.00024 -3.14067 D109 3.10449 0.00004 0.00184 -0.00183 0.00001 3.10450 D110 -0.04561 0.00004 0.00220 -0.00160 0.00059 -0.04501 D111 0.00529 0.00003 0.00002 0.00016 0.00018 0.00547 D112 3.13837 0.00002 0.00039 0.00038 0.00077 3.13914 D113 -0.01016 0.00002 0.00110 -0.00078 0.00032 -0.00985 D114 3.13141 -0.00002 0.00105 -0.00095 0.00010 3.13151 D115 3.13979 0.00002 0.00074 -0.00101 -0.00026 3.13953 D116 -0.00182 -0.00002 0.00069 -0.00117 -0.00048 -0.00230 D117 0.01504 0.00000 -0.00078 0.00070 -0.00008 0.01495 D118 -3.13431 -0.00001 -0.00104 0.00063 -0.00041 -3.13472 D119 -3.13190 -0.00000 -0.00066 0.00038 -0.00028 -3.13217 D120 0.00194 -0.00001 -0.00092 0.00031 -0.00060 0.00134 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.046371 0.001800 NO RMS Displacement 0.012967 0.001200 NO Predicted change in Energy=-5.452654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.504602 -2.299353 -0.561028 2 16 0 4.239053 -1.430404 1.358127 3 6 0 3.713972 0.210876 0.923037 4 6 0 2.418575 0.638949 1.208296 5 9 0 1.549072 -0.186630 1.801242 6 6 0 2.007155 1.925549 0.900108 7 9 0 0.754709 2.287315 1.200210 8 6 0 2.871130 2.830601 0.287001 9 16 0 2.374362 4.507925 -0.021016 10 16 0 1.452924 4.341100 -1.924925 11 6 0 -0.187425 3.822096 -1.474156 12 6 0 -1.057267 4.661691 -0.776763 13 9 0 -0.659380 5.886778 -0.412168 14 6 0 -2.335444 4.250454 -0.440531 15 6 0 -2.804590 2.985975 -0.802702 16 6 0 -1.938442 2.149787 -1.507929 17 6 0 -0.653713 2.557402 -1.833680 18 9 0 0.138399 1.709176 -2.499300 19 9 0 -2.333650 0.923834 -1.874287 20 9 0 -3.121460 5.094349 0.237988 21 6 0 4.168159 2.401217 -0.001522 22 6 0 4.582320 1.120595 0.316993 23 9 0 5.837415 0.756414 0.020643 24 9 0 5.040462 3.229131 -0.591357 25 16 0 -4.469475 2.483832 -0.435426 26 16 0 -4.211765 1.498566 1.426611 27 6 0 -3.693748 -0.117657 0.895850 28 6 0 -2.407158 -0.577547 1.179733 29 9 0 -1.539163 0.202778 1.832101 30 6 0 -2.000690 -1.846245 0.794447 31 9 0 -0.755810 -2.238194 1.091500 32 6 0 -2.858641 -2.699627 0.099884 33 16 0 -2.358811 -4.348155 -0.337417 34 16 0 -1.415119 -4.025008 -2.209669 35 6 0 0.220650 -3.543706 -1.704978 36 6 0 1.076702 -4.425673 -1.043342 37 9 0 0.665558 -5.665176 -0.748292 38 6 0 2.354138 -4.042847 -0.673602 39 6 0 2.838677 -2.766445 -0.967795 40 6 0 1.987150 -1.887976 -1.638572 41 6 0 0.701338 -2.266627 -1.995228 42 9 0 -0.076184 -1.379771 -2.626810 43 9 0 2.397303 -0.650628 -1.944068 44 9 0 3.126040 -4.926983 -0.030919 45 6 0 -4.144203 -2.236304 -0.187806 46 6 0 -4.554700 -0.975697 0.209840 47 9 0 -5.800189 -0.582432 -0.084011 48 9 0 -5.009509 -3.011264 -0.852063 49 17 0 2.947974 2.614361 4.160236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123381 0.000000 3 C 3.021390 1.777305 0.000000 4 C 4.014428 2.760219 1.393798 0.000000 5 F 4.333483 2.996551 2.369820 1.337610 0.000000 6 C 5.120738 4.056300 2.419474 1.385492 2.341620 7 F 6.180710 5.097747 3.625695 2.342142 2.666957 8 C 5.450121 4.601596 2.824515 2.420110 3.625527 9 S 7.153221 6.375175 4.598958 4.059820 5.102997 10 S 7.434284 7.200778 5.502906 4.945249 5.864632 11 C 7.766664 7.429960 5.831668 4.911132 5.460178 12 C 8.912747 8.349993 6.742685 5.674892 6.078267 13 F 9.679959 8.981633 7.288679 6.295985 6.831012 14 C 9.471046 8.873068 7.400875 6.193731 6.308940 15 C 9.023158 8.589906 7.291845 6.069110 5.983337 16 C 7.886969 7.693730 6.451260 5.352019 5.345298 17 C 7.198328 7.073146 5.672949 4.730015 5.059114 18 F 6.236099 6.446089 5.171268 4.482283 4.907009 19 F 7.673022 7.693593 6.701274 5.671607 5.460602 20 F 10.651858 9.899710 8.428566 7.175241 7.221245 21 C 4.745693 4.066324 2.420472 2.762298 4.099576 22 C 3.531714 2.776578 1.396032 2.389183 3.621108 23 F 3.384146 3.020893 2.370851 3.621158 4.738117 24 F 5.554476 5.114099 3.628061 4.101474 5.438912 25 S 10.169990 9.714759 8.601196 7.317832 6.953917 26 S 9.713390 8.944265 8.045436 6.689395 6.013940 27 C 8.607858 8.053964 7.415052 6.166893 5.320869 28 C 7.332618 6.703083 6.177034 4.976784 4.023785 29 F 6.965258 6.023265 5.331219 4.030269 3.112843 30 C 6.660439 6.278938 6.075002 5.086980 4.045834 31 F 5.514210 5.066781 5.099537 4.285826 3.166248 32 C 7.403673 7.319247 7.235182 6.342214 5.351421 33 S 7.166173 7.410801 7.697546 7.076995 6.096205 34 S 6.382711 7.171527 7.352832 6.937737 6.293408 35 C 4.605353 5.476881 5.762521 5.550913 5.032717 36 C 4.062555 4.973847 5.685018 5.702709 5.126819 37 F 5.109020 5.927914 6.827456 6.829589 6.106978 38 C 2.770729 3.808633 4.742633 5.046276 4.652246 39 C 1.777341 3.025884 3.633983 4.063074 3.998261 40 C 2.769097 3.776327 3.734827 3.830944 3.862487 41 C 4.064827 4.945674 4.871372 4.653369 4.411148 42 F 5.108492 5.873974 5.431102 5.000710 4.865459 43 F 3.011943 3.860646 3.270489 3.406004 3.868092 44 F 3.014281 3.923559 5.258640 5.745934 5.321145 45 C 8.657083 8.562615 8.305034 7.299742 6.369526 46 C 9.187886 8.880057 8.383767 7.227071 6.356982 47 F 10.457728 10.177682 9.600144 8.408919 7.597531 48 F 9.545147 9.639500 9.467434 8.529101 7.617977 49 Cl 6.989851 5.087123 4.104017 3.591165 3.920119 6 7 8 9 10 6 C 0.000000 7 F 1.337744 0.000000 8 C 1.393367 2.368195 0.000000 9 S 2.766220 3.007620 1.776251 0.000000 10 S 3.758041 3.804209 3.030765 2.121732 0.000000 11 C 3.748360 3.224191 3.665992 3.024025 1.778568 12 C 4.437235 3.581807 4.462823 3.517225 2.778869 13 F 4.952152 4.189934 4.721605 3.355268 3.023141 14 C 5.104965 4.011856 5.445521 4.735457 4.069813 15 C 5.213152 4.143475 5.781469 5.454255 4.606752 16 C 4.627813 3.821778 5.178538 5.135367 4.059199 17 C 3.866918 3.355755 4.122674 4.032310 2.761851 18 F 3.885234 3.794794 4.060651 4.355963 2.997483 19 F 5.248170 4.566134 5.949510 6.200459 5.100825 20 F 6.064848 4.881597 6.406098 5.533085 5.115717 21 C 2.389379 3.620604 1.396388 2.767003 3.851640 22 C 2.760335 4.097794 2.419337 4.057503 5.019061 23 F 4.100150 5.437733 3.629332 5.105713 5.988237 24 F 3.622809 4.739664 2.374098 3.011427 3.985638 25 S 6.636420 5.477776 7.384215 7.148902 6.383014 26 S 6.255756 5.033809 7.296603 7.384370 7.169483 27 C 6.055989 5.066092 7.222226 7.684960 7.370585 28 C 5.082307 4.266762 6.346083 7.082849 6.980847 29 F 4.051287 3.163294 5.361294 6.106063 6.339837 30 C 5.504581 4.984294 6.772372 7.757676 7.589840 31 F 5.000736 4.772181 6.284472 7.519693 7.567327 32 C 6.760812 6.255925 7.965470 8.907735 8.500663 33 S 7.742900 7.489177 8.903748 10.046551 9.620430 34 S 7.536033 7.495389 8.461954 9.589646 8.848645 35 C 6.315918 6.536524 7.185041 8.503114 7.983548 36 C 6.706769 7.085296 7.592318 9.085056 8.819016 37 F 7.882652 8.188206 8.838247 10.341224 10.105937 38 C 6.182128 6.792665 6.959477 8.575661 8.524586 39 C 5.118134 5.880788 5.736070 7.350404 7.304356 40 C 4.581295 5.197177 5.172448 6.608628 6.258496 41 C 5.259512 5.563458 5.991519 7.251970 6.650705 42 F 5.263515 5.365071 5.907977 6.889143 5.963151 43 F 3.857232 4.606095 4.161867 5.505390 5.080312 44 F 7.005420 7.693178 7.768280 9.464809 9.606453 45 C 7.506249 6.810951 8.666826 9.381051 8.809521 46 C 7.207748 6.310142 8.344867 8.839417 8.301632 47 F 8.259121 7.269894 9.326211 9.630108 8.957554 48 F 8.756472 8.094009 9.875694 10.571206 9.847402 49 Cl 3.462375 3.698530 3.880028 4.625742 6.499692 11 12 13 14 15 11 C 0.000000 12 C 1.395672 0.000000 13 F 2.369276 1.338686 0.000000 14 C 2.421953 1.384163 2.342553 0.000000 15 C 2.828338 2.421122 3.628925 1.396485 0.000000 16 C 2.421531 2.760568 4.098999 2.389508 1.395267 17 C 1.395039 2.389135 3.620149 2.763243 2.423399 18 F 2.370974 3.621339 4.737608 4.100796 3.629029 19 F 3.628541 4.099426 5.437995 3.622439 2.371183 20 F 3.627482 2.340472 2.666924 1.338046 2.372484 21 C 4.812345 5.745939 5.968492 6.775637 7.042943 22 C 5.766870 6.748378 7.122050 7.630552 7.700636 23 F 6.923261 7.963899 8.289530 8.900372 8.962873 24 F 5.334956 6.266491 6.291534 7.447808 7.851664 25 S 4.604983 4.062358 5.108563 2.770392 1.777325 26 S 5.478006 4.981072 5.937756 3.818335 3.026939 27 C 5.782118 5.708839 6.853579 4.765637 3.648043 28 C 5.597071 5.753234 6.883050 5.093132 4.097156 29 F 5.085076 5.188478 6.174027 4.709840 4.036047 30 C 6.369033 6.761064 7.940698 6.229524 5.152426 31 F 6.605511 7.154698 8.263503 6.851636 5.922621 32 C 7.221210 7.629054 8.878361 6.990666 5.757053 33 S 8.529954 9.113966 10.375332 8.599259 7.362383 34 S 7.976544 8.811358 10.101765 8.512351 7.284509 35 C 7.380708 8.356028 9.559280 8.299481 7.252787 36 C 8.355197 9.338366 10.476593 9.342446 8.369879 37 F 9.553156 10.469629 11.632544 10.364384 9.321336 38 C 8.304081 9.349722 10.380129 9.530233 8.719718 39 C 7.267914 8.389999 9.350048 8.734210 8.060028 40 C 6.112342 7.273879 8.303913 7.602660 6.885843 41 C 6.175271 7.251134 8.416392 7.356050 6.426778 42 F 5.329203 6.394096 7.618890 6.448527 5.461804 43 F 5.187186 6.443399 7.377513 6.977114 6.448820 44 F 9.466170 10.488041 11.463515 10.687420 9.918817 45 C 7.349490 7.580131 8.841877 6.738954 5.426312 46 C 6.702816 6.707128 7.915426 5.714956 4.447805 47 F 7.268802 7.104649 8.269600 5.957210 4.714198 48 F 8.386555 8.631346 9.914247 7.749357 6.389913 49 Cl 6.560163 6.678883 6.680464 7.194329 7.606631 16 17 18 19 20 16 C 0.000000 17 C 1.386647 0.000000 18 F 2.343123 1.337901 0.000000 19 F 1.339168 2.343583 2.668039 0.000000 20 F 3.621906 4.100938 5.438642 4.740838 0.000000 21 C 6.294684 5.160586 4.791323 6.925564 7.774887 22 C 6.849081 5.840021 5.293993 7.257483 8.668632 23 F 8.046240 6.986903 6.303702 8.389583 9.956222 24 F 7.121109 5.866704 5.475467 7.831848 8.413312 25 S 2.769112 4.064551 5.108050 3.010924 3.014205 26 S 3.768768 4.940685 5.863537 3.841036 3.940969 27 C 3.741732 4.883451 5.435965 3.257028 5.284440 28 C 3.857665 4.688618 5.024366 3.403908 5.793748 29 F 3.886652 4.445922 4.883081 3.858554 5.382594 30 C 4.612276 5.302217 5.297688 3.860873 7.052490 31 F 5.235459 5.618260 5.410655 4.613447 7.751836 32 C 5.191209 6.019695 5.930898 4.159619 7.799628 33 S 6.615895 7.268623 6.899352 5.491491 9.490712 34 S 6.236538 6.636959 5.947955 5.044524 9.595066 35 C 6.092321 6.164787 5.313236 5.148983 9.463658 36 C 7.248697 7.237562 6.374684 6.398296 10.483186 37 F 8.272334 8.398174 7.597696 7.326538 11.449089 38 C 7.580967 7.345490 6.428720 6.934329 10.691189 39 C 6.876187 6.425721 5.446852 6.418166 9.938271 40 C 5.633015 5.174321 4.135000 5.160537 8.852809 41 C 5.168231 5.013334 4.046974 4.405090 8.589820 42 F 4.144596 4.057576 3.099015 3.311954 7.706815 43 F 5.179886 4.428582 3.313548 4.986553 8.259714 44 F 8.826733 8.576275 7.684888 8.212081 11.812310 45 C 5.083887 6.154026 6.265022 4.013576 7.413891 46 C 4.423143 5.645924 6.047575 3.589549 6.237020 47 F 4.940208 6.277429 6.808224 4.182202 6.285309 48 F 6.041363 7.137687 7.176135 4.867254 8.393683 49 Cl 7.498065 6.993027 7.284401 8.195664 7.640183 21 22 23 24 25 21 C 0.000000 22 C 1.383103 0.000000 23 F 2.343563 1.340043 0.000000 24 F 1.339500 2.341136 2.669084 0.000000 25 S 8.648920 9.184745 10.460591 9.540372 0.000000 26 S 8.548535 8.871868 10.174161 9.626565 2.122344 27 C 8.304190 8.388184 9.611090 9.470966 3.023540 28 C 7.314588 7.244364 8.431841 8.549539 4.029135 29 F 6.385047 6.372637 7.615891 7.636978 4.351047 30 C 7.531879 7.236444 8.295089 8.789637 5.133912 31 F 6.853050 6.354286 7.320179 8.143735 6.198414 32 C 8.683594 8.367146 9.357986 9.900698 5.454318 33 S 9.395115 8.860857 9.662451 10.593819 7.151262 34 S 8.794616 8.296416 8.968587 9.844593 7.405540 35 C 7.336668 6.698375 7.281267 8.387017 7.742109 36 C 7.566302 6.700817 7.116915 8.632016 8.880929 37 F 8.825677 7.907119 8.281074 9.913280 9.637052 38 C 6.728174 5.710271 5.970603 7.752726 9.445420 39 C 5.422725 4.449725 4.730748 6.398164 9.014317 40 C 5.082707 4.428390 4.956847 6.050137 7.889757 41 C 6.146746 5.646384 6.291407 7.141583 7.192854 42 F 6.261187 6.051402 6.822240 7.180886 6.247447 43 F 4.027801 3.608868 4.204073 4.885556 7.697628 44 F 7.401986 6.230168 6.297239 8.396505 10.619588 45 C 9.520329 9.363535 10.422692 10.695416 4.737805 46 C 9.356093 9.375023 10.537175 10.506647 3.520223 47 F 10.405620 10.528894 11.714832 11.502397 3.360991 48 F 10.688684 10.509145 11.515763 11.832685 5.537265 49 Cl 4.342178 4.435420 5.379319 5.228201 8.726724 26 27 28 29 30 26 S 0.000000 27 C 1.778266 0.000000 28 C 2.761847 1.395493 0.000000 29 F 2.997713 2.370965 1.337126 0.000000 30 C 4.059094 2.421723 1.386815 2.342697 0.000000 31 F 5.100912 3.628558 2.343605 2.668422 1.338504 32 C 4.606080 2.827991 2.423455 3.628436 1.395263 33 S 6.381958 4.604359 4.064674 5.107801 2.769282 34 S 7.180086 5.486692 4.935299 5.850253 3.756942 35 C 7.407946 5.815894 4.901534 5.444632 3.750047 36 C 8.316560 6.713915 5.646895 6.044294 4.416024 37 F 8.935194 7.244426 6.248427 6.778798 4.906440 38 C 8.844729 7.378836 6.173581 6.281853 5.093600 39 C 8.580923 7.291216 6.076343 5.985081 5.231801 40 C 7.700036 6.467605 5.382380 5.371378 4.671637 41 C 7.072782 5.682709 4.753538 5.076047 3.906400 42 F 6.466690 5.204693 4.535061 4.952439 3.953015 43 F 7.724007 6.741668 5.731171 5.521188 5.317077 44 F 9.861818 8.396310 7.141398 7.179792 6.037842 45 C 4.069418 2.421959 2.763868 4.100656 2.389898 46 C 2.778509 1.395736 2.389801 3.621325 2.760903 47 F 3.022520 2.369228 3.620736 4.737550 4.099403 48 F 5.115401 3.627587 4.101635 5.438576 3.622328 49 Cl 7.744647 7.888764 6.910073 5.600924 7.464236 31 32 33 34 35 31 F 0.000000 32 C 2.370258 0.000000 33 S 3.010541 1.777276 0.000000 34 S 3.811182 3.028931 2.121392 0.000000 35 C 3.236993 3.667701 3.028363 1.778231 0.000000 36 C 3.563807 4.446699 3.508147 2.780292 1.395870 37 F 4.141175 4.683360 3.324180 3.025721 2.369351 38 C 4.005513 5.438344 4.734778 4.070273 2.421703 39 C 4.176133 5.796882 5.469284 4.606627 2.828716 40 C 3.885842 5.211784 5.160704 4.058139 2.422060 41 C 3.413499 4.153364 4.055319 2.759942 1.395076 42 F 3.876160 4.113265 4.388965 2.994000 2.370760 43 F 4.655873 6.000090 6.234874 5.098190 3.628344 44 F 4.853676 6.387068 5.523819 5.116897 3.627287 45 C 3.621856 1.396461 2.769463 3.838657 4.802401 46 C 4.099121 2.420876 4.061391 5.000929 5.750232 47 F 5.437752 3.628917 5.107639 5.966456 6.902694 48 F 4.740152 2.372668 3.013028 3.973715 5.325930 49 Cl 6.832455 8.856732 9.842129 10.183000 8.930891 36 37 38 39 40 36 C 0.000000 37 F 1.338829 0.000000 38 C 1.383873 2.342826 0.000000 39 C 2.421425 3.629499 1.396613 0.000000 40 C 2.761000 4.099566 2.389418 1.395260 0.000000 41 C 2.389239 3.620257 2.762861 2.423562 1.387045 42 F 3.621331 4.737479 4.100422 3.629272 2.343552 43 F 4.099543 5.438245 3.622581 2.371624 1.338873 44 F 2.340106 2.667119 1.338122 2.372391 3.621765 45 C 5.725656 5.933389 6.762251 7.046279 6.310272 46 C 6.722016 7.082396 7.610514 7.697768 6.858912 47 F 7.936149 8.251148 8.877789 8.954385 8.047593 48 F 6.251329 6.265812 7.437695 7.852857 7.129769 49 Cl 8.952149 9.892108 8.248457 7.433824 7.404080 41 42 43 44 45 41 C 0.000000 42 F 1.337891 0.000000 43 F 2.343153 2.667569 0.000000 44 F 4.100632 5.438346 4.741140 0.000000 45 C 5.171746 4.819872 6.956301 7.753760 0.000000 46 C 5.844207 5.316668 7.285282 8.640856 1.384110 47 F 6.982773 6.313938 8.406149 9.927513 2.342724 48 F 5.871549 5.490828 7.850219 8.398298 1.338116 49 Cl 8.170750 8.435794 6.944489 8.629564 9.629818 46 47 48 49 46 C 0.000000 47 F 1.338749 0.000000 48 F 2.340518 2.667266 0.000000 49 Cl 9.207837 10.235403 10.958665 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.090957 4.572688 -0.468911 2 16 0 -2.579505 3.645138 1.377631 3 6 0 -3.044575 2.018466 0.833148 4 6 0 -2.267087 0.910784 1.166653 5 9 0 -1.151887 1.060791 1.889860 6 6 0 -2.635363 -0.365379 0.772487 7 9 0 -1.856465 -1.394683 1.123783 8 6 0 -3.789357 -0.582679 0.022453 9 16 0 -4.311794 -2.226711 -0.400968 10 16 0 -3.261516 -2.558334 -2.214443 11 6 0 -1.679624 -3.099063 -1.607375 12 6 0 -1.528084 -4.310273 -0.930686 13 9 0 -2.591842 -5.091388 -0.706281 14 6 0 -0.289931 -4.725538 -0.471951 15 6 0 0.854038 -3.953593 -0.685511 16 6 0 0.704397 -2.747028 -1.370038 17 6 0 -0.538142 -2.325380 -1.818481 18 9 0 -0.624981 -1.153162 -2.457498 19 9 0 1.766664 -1.963597 -1.596300 20 9 0 -0.206964 -5.891142 0.179856 21 6 0 -4.567068 0.527127 -0.314288 22 6 0 -4.205557 1.799649 0.089411 23 9 0 -4.985633 2.832324 -0.258120 24 9 0 -5.686217 0.376729 -1.034807 25 16 0 2.455253 -4.519396 -0.161239 26 16 0 2.608247 -3.630906 1.760094 27 6 0 3.169064 -1.995704 1.343169 28 6 0 2.355457 -0.886646 1.578616 29 9 0 1.132846 -1.043234 2.096890 30 6 0 2.792431 0.395783 1.282497 31 9 0 1.972442 1.424890 1.527753 32 6 0 4.053230 0.619177 0.728206 33 16 0 4.637218 2.267002 0.408300 34 16 0 3.887342 2.613234 -1.545699 35 6 0 2.227527 3.149365 -1.199745 36 6 0 1.964627 4.340653 -0.521388 37 9 0 2.976152 5.103291 -0.088187 38 6 0 0.667067 4.754500 -0.276083 39 6 0 -0.425333 4.004189 -0.716790 40 6 0 -0.163123 2.818680 -1.404223 41 6 0 1.137445 2.396139 -1.636332 42 9 0 1.330454 1.245240 -2.290649 43 9 0 -1.171481 2.057584 -1.847540 44 9 0 0.475873 5.899553 0.389402 45 6 0 4.864449 -0.491955 0.488596 46 6 0 4.434044 -1.770540 0.798002 47 9 0 5.253428 -2.801182 0.555850 48 9 0 6.083089 -0.337778 -0.042159 49 17 0 -4.146536 -0.494468 3.884999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513397 0.0488658 0.0306314 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9781.9274592468 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9781.7519483318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999536 0.000208 -0.000078 -0.030446 Ang= 3.49 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81369792. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 5200. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3208 2272. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 5200. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 5203 5126. Error on total polarization charges = 0.03225 SCF Done: E(RB3LYP) = -6158.91728200 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000039576 0.000012674 0.000084561 2 16 0.000022657 -0.000054506 -0.000060718 3 6 0.000036203 0.000054098 0.000007379 4 6 -0.000005983 -0.000052437 0.000055605 5 9 -0.000007560 0.000002558 -0.000001890 6 6 0.000050101 0.000097873 -0.000007025 7 9 0.000023278 0.000020243 0.000021041 8 6 -0.000056773 0.000019071 0.000012576 9 16 0.000040264 -0.000010019 0.000067566 10 16 0.000003676 -0.000020277 -0.000006851 11 6 -0.000009209 -0.000007154 0.000009193 12 6 0.000051321 -0.000039551 0.000005366 13 9 0.000006438 0.000015288 -0.000003203 14 6 -0.000041623 0.000004997 0.000024386 15 6 0.000008548 0.000036303 0.000017393 16 6 0.000002982 -0.000035941 -0.000064386 17 6 0.000031949 -0.000056659 0.000016293 18 9 -0.000049874 0.000032716 -0.000005549 19 9 0.000002040 0.000026310 0.000012138 20 9 0.000007583 -0.000017482 -0.000004537 21 6 0.000016428 -0.000088201 0.000000791 22 6 -0.000004127 0.000061942 -0.000010207 23 9 -0.000008077 -0.000007116 0.000010434 24 9 -0.000014730 0.000013494 0.000010945 25 16 -0.000014897 0.000026472 -0.000049007 26 16 0.000040068 0.000013977 0.000004557 27 6 0.000014495 -0.000067240 -0.000021939 28 6 -0.000014042 -0.000030961 0.000047693 29 9 -0.000062895 0.000025357 0.000026795 30 6 -0.000032381 0.000016314 -0.000063203 31 9 0.000008642 -0.000002362 0.000000663 32 6 -0.000014221 0.000039897 0.000029845 33 16 0.000003654 0.000001279 -0.000011111 34 16 -0.000030946 -0.000094759 0.000004690 35 6 0.000047132 0.000003035 0.000016889 36 6 -0.000096327 0.000016327 -0.000048139 37 9 -0.000006293 -0.000001974 0.000010531 38 6 0.000116214 -0.000000313 0.000011860 39 6 -0.000088120 -0.000032865 -0.000032079 40 6 -0.000053530 0.000006528 -0.000035887 41 6 0.000029329 0.000086999 0.000066571 42 9 0.000050032 0.000023614 -0.000029362 43 9 0.000042241 -0.000019866 0.000021457 44 9 -0.000008545 0.000008016 -0.000006977 45 6 0.000033895 -0.000049506 -0.000047627 46 6 -0.000034349 0.000064636 0.000021003 47 9 0.000008995 -0.000021014 -0.000016618 48 9 0.000006068 0.000006582 -0.000001550 49 17 -0.000089307 -0.000026394 -0.000090355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116214 RMS 0.000038255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182081 RMS 0.000041228 Search for a local minimum. Step number 26 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.09D-05 DEPred=-5.45D-06 R= 5.66D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 2.7799D-01 1.0694D-01 Trust test= 5.66D+00 RLast= 3.56D-02 DXMaxT set to 1.65D-01 ITU= 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00469 0.00996 0.01136 0.01298 Eigenvalues --- 0.01488 0.01558 0.01670 0.01726 0.01749 Eigenvalues --- 0.01881 0.02028 0.02037 0.02101 0.02138 Eigenvalues --- 0.02155 0.02186 0.02225 0.02264 0.02306 Eigenvalues --- 0.02331 0.02339 0.02344 0.02358 0.02383 Eigenvalues --- 0.02391 0.02405 0.02420 0.02423 0.02438 Eigenvalues --- 0.02441 0.02457 0.02472 0.02514 0.02542 Eigenvalues --- 0.02585 0.02689 0.02725 0.02824 0.02970 Eigenvalues --- 0.03212 0.03665 0.04289 0.04982 0.09391 Eigenvalues --- 0.10367 0.12047 0.13187 0.14105 0.17217 Eigenvalues --- 0.17734 0.20862 0.22897 0.24218 0.24541 Eigenvalues --- 0.24759 0.24914 0.24974 0.24985 0.24990 Eigenvalues --- 0.24995 0.24995 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25009 0.25021 0.25028 Eigenvalues --- 0.25039 0.25069 0.25120 0.25141 0.25290 Eigenvalues --- 0.25335 0.25443 0.25681 0.25840 0.26508 Eigenvalues --- 0.26732 0.27435 0.27697 0.28303 0.28371 Eigenvalues --- 0.28974 0.29133 0.29329 0.29891 0.30000 Eigenvalues --- 0.30141 0.30350 0.30843 0.31495 0.33933 Eigenvalues --- 0.40644 0.43456 0.43571 0.44089 0.44590 Eigenvalues --- 0.44763 0.45287 0.45331 0.46661 0.46925 Eigenvalues --- 0.47978 0.48022 0.48393 0.48627 0.49179 Eigenvalues --- 0.49392 0.49487 0.50162 0.50218 0.50317 Eigenvalues --- 0.50778 0.50870 0.51314 0.52243 0.53133 Eigenvalues --- 0.54004 0.54040 0.54757 0.54874 0.55361 Eigenvalues --- 0.55715 0.56483 0.56555 0.56961 0.56997 Eigenvalues --- 0.57041 0.57211 0.58083 0.58390 0.59692 Eigenvalues --- 0.60334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.52101353D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84107 0.15734 -0.90609 0.37366 0.01113 RFO-DIIS coefs: 0.52318 -0.04919 -0.02804 -0.02202 0.09897 Iteration 1 RMS(Cart)= 0.00682131 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01261 -0.00007 -0.00028 -0.00027 -0.00055 4.01206 R2 3.35869 0.00004 0.00044 -0.00004 0.00040 3.35909 R3 3.35862 0.00005 0.00017 -0.00002 0.00015 3.35877 R4 2.63390 0.00005 -0.00005 -0.00000 -0.00005 2.63384 R5 2.63812 -0.00000 0.00008 0.00001 0.00009 2.63821 R6 2.52772 -0.00000 -0.00002 0.00003 0.00001 2.52772 R7 2.61820 0.00005 0.00015 0.00006 0.00021 2.61841 R8 2.52797 -0.00001 0.00007 -0.00000 0.00006 2.52803 R9 2.63308 -0.00009 -0.00013 0.00007 -0.00006 2.63303 R10 6.54294 -0.00012 -0.00146 -0.00174 -0.00320 6.53974 R11 3.35663 -0.00007 0.00007 -0.00020 -0.00013 3.35649 R12 2.63879 0.00001 0.00006 -0.00002 0.00004 2.63883 R13 4.00949 0.00002 0.00028 -0.00002 0.00026 4.00975 R14 3.36101 0.00004 -0.00002 -0.00003 -0.00005 3.36096 R15 2.63744 -0.00001 -0.00006 -0.00000 -0.00006 2.63738 R16 2.63624 0.00003 0.00004 0.00003 0.00006 2.63630 R17 2.52975 0.00001 0.00001 0.00001 0.00002 2.52977 R18 2.61569 0.00003 0.00004 -0.00004 0.00001 2.61569 R19 2.63897 -0.00003 -0.00008 0.00004 -0.00005 2.63893 R20 2.52854 -0.00002 -0.00010 0.00004 -0.00006 2.52848 R21 2.63667 0.00003 -0.00005 0.00005 0.00001 2.63668 R22 3.35866 0.00001 0.00014 -0.00007 0.00007 3.35873 R23 2.62038 0.00000 0.00005 0.00001 0.00005 2.62044 R24 2.53066 -0.00003 -0.00012 -0.00002 -0.00013 2.53053 R25 2.52827 -0.00005 0.00004 -0.00001 0.00002 2.52829 R26 2.61369 -0.00005 -0.00008 -0.00008 -0.00016 2.61352 R27 2.53129 -0.00000 -0.00007 0.00007 -0.00001 2.53128 R28 2.53231 -0.00001 -0.00013 0.00012 -0.00001 2.53231 R29 4.01065 0.00004 -0.00016 0.00001 -0.00015 4.01050 R30 3.36043 0.00000 0.00025 -0.00003 0.00022 3.36065 R31 2.63710 -0.00007 -0.00003 -0.00002 -0.00005 2.63705 R32 2.63756 -0.00002 -0.00005 0.00003 -0.00002 2.63754 R33 2.52680 -0.00001 -0.00006 0.00004 -0.00002 2.52678 R34 2.62070 -0.00001 0.00004 -0.00003 0.00001 2.62071 R35 2.52941 0.00001 0.00006 0.00003 0.00010 2.52950 R36 2.63666 -0.00002 -0.00005 0.00005 0.00001 2.63667 R37 3.35856 0.00002 0.00005 -0.00002 0.00002 3.35859 R38 2.63893 -0.00001 -0.00005 -0.00001 -0.00007 2.63886 R39 4.00885 0.00003 0.00016 -0.00009 0.00007 4.00892 R40 3.36037 0.00007 0.00007 0.00006 0.00013 3.36050 R41 2.63781 -0.00003 -0.00011 -0.00007 -0.00018 2.63763 R42 2.63631 0.00011 0.00010 0.00010 0.00020 2.63651 R43 2.53002 0.00001 -0.00001 -0.00000 -0.00001 2.53001 R44 2.61514 0.00006 0.00015 0.00001 0.00016 2.61530 R45 2.63922 -0.00004 -0.00017 -0.00001 -0.00018 2.63903 R46 2.52868 -0.00001 -0.00011 0.00002 -0.00008 2.52860 R47 2.63666 -0.00002 0.00001 0.00007 0.00008 2.63674 R48 2.62113 -0.00004 -0.00004 -0.00003 -0.00007 2.62107 R49 2.53010 -0.00001 -0.00011 0.00005 -0.00006 2.53005 R50 2.52825 0.00000 0.00003 -0.00003 -0.00000 2.52824 R51 2.61559 0.00004 0.00009 -0.00002 0.00007 2.61566 R52 2.52867 -0.00001 -0.00007 0.00002 -0.00006 2.52862 R53 2.52987 -0.00001 -0.00013 0.00005 -0.00008 2.52979 A1 1.76928 -0.00012 0.00015 0.00007 0.00023 1.76950 A2 1.76562 0.00004 0.00037 0.00006 0.00044 1.76606 A3 2.10377 -0.00004 -0.00012 0.00001 -0.00010 2.10367 A4 2.12267 0.00004 -0.00009 0.00007 -0.00003 2.12264 A5 2.05647 0.00000 0.00022 -0.00008 0.00015 2.05662 A6 2.10054 0.00001 0.00024 -0.00004 0.00020 2.10074 A7 2.11258 -0.00001 -0.00015 0.00004 -0.00011 2.11247 A8 2.07000 -0.00000 -0.00009 0.00000 -0.00008 2.06992 A9 2.07059 0.00003 -0.00009 0.00000 -0.00009 2.07050 A10 2.11406 -0.00002 -0.00003 -0.00003 -0.00006 2.11400 A11 1.46521 -0.00001 0.00433 -0.00018 0.00415 1.46936 A12 2.09854 -0.00002 0.00012 0.00003 0.00014 2.09868 A13 1.56017 -0.00007 -0.00539 0.00065 -0.00474 1.55543 A14 1.68767 0.00007 0.00233 -0.00050 0.00183 1.68950 A15 2.11327 -0.00002 -0.00027 -0.00001 -0.00027 2.11300 A16 2.05684 0.00003 0.00011 -0.00004 0.00008 2.05691 A17 2.11100 -0.00001 0.00017 0.00005 0.00021 2.11121 A18 1.77503 -0.00000 -0.00055 -0.00004 -0.00058 1.77445 A19 1.76813 0.00003 -0.00037 0.00001 -0.00036 1.76777 A20 2.12458 -0.00009 -0.00016 0.00002 -0.00015 2.12443 A21 2.10308 0.00010 0.00008 -0.00001 0.00008 2.10316 A22 2.05536 -0.00001 0.00008 -0.00001 0.00007 2.05543 A23 2.09598 -0.00002 0.00002 -0.00002 0.00000 2.09598 A24 2.11551 0.00003 0.00001 -0.00001 0.00001 2.11551 A25 2.07167 -0.00001 -0.00003 0.00003 -0.00001 2.07167 A26 2.11325 -0.00002 -0.00016 0.00006 -0.00009 2.11316 A27 2.06946 0.00002 0.00007 -0.00001 0.00006 2.06953 A28 2.10046 0.00000 0.00009 -0.00006 0.00003 2.10049 A29 2.05464 0.00001 0.00025 -0.00008 0.00017 2.05482 A30 2.11405 0.00003 -0.00018 -0.00001 -0.00020 2.11385 A31 2.11371 -0.00004 -0.00010 0.00007 -0.00002 2.11369 A32 2.11498 0.00001 -0.00014 0.00003 -0.00012 2.11486 A33 2.09869 -0.00002 0.00002 -0.00001 0.00001 2.09869 A34 2.06947 0.00001 0.00013 -0.00001 0.00011 2.06958 A35 2.11254 -0.00001 -0.00004 0.00000 -0.00003 2.11250 A36 2.10028 0.00003 0.00004 0.00001 0.00005 2.10033 A37 2.07037 -0.00002 -0.00001 -0.00001 -0.00002 2.07035 A38 2.11211 0.00002 0.00000 0.00003 0.00003 2.11215 A39 2.10111 -0.00004 -0.00014 -0.00007 -0.00021 2.10090 A40 2.06995 0.00002 0.00014 0.00003 0.00017 2.07012 A41 2.11423 -0.00002 -0.00016 0.00006 -0.00009 2.11414 A42 2.09612 -0.00000 -0.00005 -0.00003 -0.00009 2.09603 A43 2.07278 0.00002 0.00021 -0.00003 0.00018 2.07296 A44 1.77084 0.00006 0.00019 0.00025 0.00044 1.77128 A45 1.76750 0.00001 0.00006 0.00007 0.00013 1.76763 A46 2.10293 -0.00013 -0.00007 -0.00005 -0.00011 2.10282 A47 2.12439 0.00010 -0.00014 0.00011 -0.00003 2.12436 A48 2.05567 0.00003 0.00019 -0.00006 0.00014 2.05581 A49 2.10066 -0.00008 -0.00001 -0.00012 -0.00012 2.10054 A50 2.11203 0.00001 -0.00011 0.00007 -0.00004 2.11199 A51 2.07050 0.00007 0.00012 0.00005 0.00016 2.07066 A52 2.07011 0.00000 0.00004 -0.00003 0.00001 2.07012 A53 2.11485 -0.00001 -0.00005 -0.00001 -0.00006 2.11479 A54 2.09817 0.00001 0.00001 0.00004 0.00005 2.09823 A55 2.11399 0.00003 -0.00007 0.00002 -0.00003 2.11396 A56 2.05522 0.00001 0.00014 -0.00005 0.00009 2.05531 A57 2.11292 -0.00004 -0.00005 0.00004 -0.00001 2.11291 A58 1.77314 0.00009 -0.00053 -0.00004 -0.00056 1.77258 A59 1.77211 0.00018 -0.00056 -0.00013 -0.00069 1.77141 A60 2.12663 -0.00013 -0.00053 -0.00026 -0.00080 2.12583 A61 2.10096 0.00013 0.00045 0.00026 0.00072 2.10168 A62 2.05523 -0.00001 0.00010 -0.00001 0.00010 2.05532 A63 2.09566 -0.00001 0.00006 -0.00000 0.00005 2.09571 A64 2.11526 0.00002 0.00005 -0.00000 0.00005 2.11531 A65 2.07225 -0.00001 -0.00011 0.00000 -0.00011 2.07215 A66 2.11390 -0.00004 -0.00022 0.00004 -0.00017 2.11373 A67 2.06921 0.00002 0.00006 -0.00006 0.00000 2.06921 A68 2.10006 0.00002 0.00015 0.00002 0.00017 2.10023 A69 2.11433 0.00002 -0.00030 -0.00018 -0.00049 2.11384 A70 2.11368 -0.00006 0.00006 0.00021 0.00028 2.11396 A71 2.05437 0.00004 0.00024 -0.00004 0.00020 2.05458 A72 2.11472 0.00002 -0.00005 -0.00000 -0.00005 2.11467 A73 2.09972 -0.00007 -0.00010 -0.00005 -0.00015 2.09957 A74 2.06872 0.00005 0.00015 0.00005 0.00020 2.06892 A75 2.11276 -0.00003 -0.00012 0.00000 -0.00012 2.11263 A76 2.09993 0.00008 0.00007 0.00001 0.00008 2.10000 A77 2.07050 -0.00004 0.00005 -0.00001 0.00005 2.07055 A78 2.11299 0.00000 -0.00006 0.00005 -0.00000 2.11299 A79 2.10067 -0.00000 0.00007 -0.00005 0.00002 2.10069 A80 2.06951 -0.00000 -0.00001 0.00000 -0.00001 2.06950 A81 2.11550 -0.00004 -0.00012 0.00000 -0.00012 2.11539 A82 2.09575 0.00004 0.00008 0.00005 0.00013 2.09587 A83 2.07191 -0.00001 0.00004 -0.00005 -0.00001 2.07190 D1 -1.43687 0.00010 -0.00286 0.00067 -0.00220 -1.43908 D2 -1.61640 0.00001 -0.00389 -0.00150 -0.00540 -1.62181 D3 1.56922 -0.00001 -0.00414 -0.00116 -0.00531 1.56391 D4 1.97011 -0.00005 0.00136 -0.00027 0.00109 1.97121 D5 -1.19710 -0.00003 0.00190 -0.00025 0.00165 -1.19546 D6 -0.01243 -0.00001 0.00009 -0.00039 -0.00030 -0.01273 D7 3.11686 0.00000 0.00044 0.00003 0.00047 3.11732 D8 -3.12935 -0.00003 -0.00042 -0.00041 -0.00083 -3.13018 D9 -0.00006 -0.00002 -0.00008 0.00002 -0.00006 -0.00013 D10 -3.12671 -0.00000 -0.00041 -0.00024 -0.00065 -3.12736 D11 0.02684 -0.00001 -0.00011 -0.00032 -0.00043 0.02642 D12 -0.01007 0.00002 0.00012 -0.00023 -0.00011 -0.01018 D13 -3.13970 0.00002 0.00042 -0.00031 0.00011 -3.13959 D14 -3.13680 0.00001 -0.00146 0.00009 -0.00137 -3.13818 D15 0.00773 -0.00000 0.00009 0.00004 0.00013 0.00786 D16 -1.63612 -0.00008 -0.00522 0.00073 -0.00449 -1.64061 D17 -0.00730 0.00002 -0.00112 0.00050 -0.00061 -0.00792 D18 3.13723 0.00001 0.00043 0.00046 0.00089 3.13812 D19 1.49339 -0.00007 -0.00488 0.00115 -0.00374 1.48965 D20 -3.07817 0.00002 -0.00037 -0.00003 -0.00040 -3.07857 D21 -0.00517 0.00002 -0.00014 0.00012 -0.00002 -0.00520 D22 0.06641 0.00001 0.00121 -0.00008 0.00113 0.06754 D23 3.13940 0.00001 0.00144 0.00007 0.00151 3.14091 D24 -1.56047 0.00005 0.00611 -0.00055 0.00556 -1.55491 D25 1.51253 0.00005 0.00634 -0.00040 0.00593 1.51846 D26 -1.53476 0.00008 -0.00223 0.00087 -0.00136 -1.53612 D27 1.67756 0.00008 -0.00246 0.00072 -0.00174 1.67582 D28 -0.00495 -0.00002 0.00018 -0.00033 -0.00016 -0.00511 D29 3.14069 -0.00001 0.00008 0.00007 0.00014 3.14083 D30 3.06814 -0.00002 0.00039 -0.00019 0.00020 3.06834 D31 -0.06940 -0.00001 0.00029 0.00021 0.00050 -0.06891 D32 1.46507 0.00010 -0.00195 -0.00056 -0.00248 1.46258 D33 1.16645 -0.00007 -0.00024 -0.00011 -0.00035 1.16610 D34 -1.99556 -0.00010 0.00009 -0.00009 -0.00000 -1.99556 D35 -0.01645 -0.00002 -0.00023 0.00021 -0.00003 -0.01647 D36 3.13266 -0.00003 -0.00020 -0.00009 -0.00029 3.13237 D37 -3.13816 0.00001 -0.00055 0.00019 -0.00036 -3.13852 D38 0.01095 -0.00001 -0.00052 -0.00010 -0.00063 0.01032 D39 -3.12226 0.00004 0.00022 0.00012 0.00035 -3.12191 D40 0.02355 0.00000 -0.00006 -0.00020 -0.00026 0.02329 D41 -0.00029 0.00002 0.00054 0.00014 0.00068 0.00039 D42 -3.13767 -0.00002 0.00026 -0.00018 0.00007 -3.13760 D43 -0.01411 -0.00000 0.00021 -0.00007 0.00015 -0.01396 D44 3.13226 0.00001 -0.00009 0.00038 0.00030 3.13255 D45 3.13490 -0.00002 0.00024 -0.00036 -0.00011 3.13479 D46 -0.00192 -0.00001 -0.00006 0.00009 0.00003 -0.00188 D47 0.00611 0.00001 0.00009 0.00020 0.00029 0.00640 D48 -3.09337 0.00003 0.00082 0.00068 0.00151 -3.09187 D49 -3.14034 -0.00000 0.00040 -0.00026 0.00014 -3.14020 D50 0.04336 0.00002 0.00113 0.00022 0.00135 0.04472 D51 0.00454 -0.00001 -0.00008 -0.00016 -0.00024 0.00430 D52 3.13534 0.00001 -0.00031 0.00011 -0.00020 3.13514 D53 3.10403 -0.00002 -0.00081 -0.00065 -0.00146 3.10257 D54 -0.04836 -0.00001 -0.00104 -0.00037 -0.00141 -0.04977 D55 -1.62960 0.00002 0.00169 -0.00074 0.00095 -1.62865 D56 1.55553 0.00004 0.00244 -0.00024 0.00220 1.55773 D57 -0.00748 -0.00001 -0.00024 -0.00000 -0.00025 -0.00773 D58 3.12997 0.00003 0.00003 0.00031 0.00035 3.13031 D59 -3.13846 -0.00002 -0.00002 -0.00027 -0.00029 -3.13875 D60 -0.00100 0.00002 0.00026 0.00004 0.00030 -0.00070 D61 0.01278 0.00000 -0.00017 0.00040 0.00023 0.01300 D62 -3.14062 0.00001 -0.00047 0.00047 0.00001 -3.14061 D63 -3.13279 -0.00001 -0.00007 0.00001 -0.00007 -3.13286 D64 -0.00300 -0.00001 -0.00037 0.00008 -0.00029 -0.00329 D65 -1.44918 0.00013 -0.00200 -0.00004 -0.00205 -1.45123 D66 1.99035 0.00002 0.00329 0.00118 0.00447 1.99482 D67 -1.17260 0.00004 0.00282 0.00136 0.00418 -1.16841 D68 -0.02295 0.00004 -0.00024 0.00057 0.00033 -0.02261 D69 3.11884 0.00005 -0.00026 0.00077 0.00052 3.11935 D70 3.13918 0.00002 0.00021 0.00040 0.00061 3.13979 D71 -0.00222 0.00004 0.00020 0.00060 0.00079 -0.00143 D72 -3.13128 -0.00003 0.00040 -0.00058 -0.00018 -3.13147 D73 0.01850 -0.00002 0.00009 -0.00030 -0.00021 0.01829 D74 -0.01049 -0.00002 -0.00006 -0.00040 -0.00047 -0.01095 D75 3.13929 -0.00001 -0.00037 -0.00012 -0.00049 3.13880 D76 3.14156 -0.00002 -0.00026 -0.00028 -0.00053 3.14102 D77 0.01080 -0.00003 -0.00029 -0.00029 -0.00058 0.01022 D78 0.00015 -0.00000 -0.00027 -0.00008 -0.00035 -0.00020 D79 -3.13061 -0.00002 -0.00030 -0.00009 -0.00039 -3.13100 D80 -3.09928 0.00001 -0.00054 -0.00053 -0.00107 -3.10034 D81 -0.00647 0.00000 0.00023 -0.00023 0.00000 -0.00647 D82 0.05332 -0.00001 -0.00057 -0.00054 -0.00111 0.05221 D83 -3.13706 -0.00001 0.00020 -0.00024 -0.00004 -3.13710 D84 -1.53353 -0.00007 -0.00515 -0.00062 -0.00576 -1.53930 D85 1.65846 -0.00007 -0.00595 -0.00092 -0.00687 1.65159 D86 -0.00623 0.00001 -0.00010 0.00042 0.00033 -0.00591 D87 3.14099 0.00000 -0.00017 0.00015 -0.00002 3.14097 D88 3.08660 0.00001 0.00067 0.00072 0.00139 3.08800 D89 -0.04936 0.00000 0.00060 0.00045 0.00104 -0.04831 D90 1.46394 0.00007 -0.00140 -0.00035 -0.00174 1.46220 D91 1.14039 0.00002 0.00560 -0.00050 0.00510 1.14550 D92 -2.03074 -0.00001 0.00624 -0.00052 0.00571 -2.02503 D93 -0.02259 -0.00003 -0.00012 -0.00035 -0.00047 -0.02307 D94 3.12528 -0.00003 0.00010 -0.00040 -0.00031 3.12497 D95 -3.13539 -0.00000 -0.00075 -0.00033 -0.00107 -3.13646 D96 0.01249 -0.00001 -0.00052 -0.00038 -0.00091 0.01158 D97 -3.11242 0.00004 0.00001 0.00029 0.00030 -3.11212 D98 0.02942 0.00000 -0.00006 -0.00012 -0.00018 0.02924 D99 0.00082 0.00001 0.00061 0.00026 0.00086 0.00168 D100 -3.14053 -0.00003 0.00054 -0.00015 0.00039 -3.14014 D101 -0.01711 0.00001 0.00025 0.00023 0.00048 -0.01663 D102 3.13127 0.00000 -0.00007 0.00032 0.00025 3.13152 D103 3.13069 0.00000 0.00047 0.00017 0.00064 3.13132 D104 -0.00412 -0.00000 0.00015 0.00026 0.00041 -0.00371 D105 -3.09118 -0.00002 -0.00027 0.00038 0.00012 -3.09107 D106 0.00783 -0.00000 -0.00003 0.00005 0.00003 0.00786 D107 0.04350 -0.00001 0.00005 0.00029 0.00035 0.04385 D108 -3.14067 0.00000 0.00029 -0.00003 0.00026 -3.14041 D109 3.10450 0.00002 0.00034 -0.00052 -0.00018 3.10432 D110 -0.04501 0.00002 -0.00001 -0.00014 -0.00015 -0.04517 D111 0.00547 0.00000 0.00011 -0.00018 -0.00007 0.00540 D112 3.13914 0.00001 -0.00024 0.00019 -0.00004 3.13910 D113 -0.00985 -0.00000 -0.00041 0.00002 -0.00039 -0.01023 D114 3.13151 0.00003 -0.00035 0.00043 0.00008 3.13159 D115 3.13953 -0.00001 -0.00007 -0.00035 -0.00041 3.13912 D116 -0.00230 0.00002 -0.00001 0.00006 0.00005 -0.00225 D117 0.01495 -0.00001 0.00001 -0.00011 -0.00009 0.01486 D118 -3.13472 -0.00002 0.00031 -0.00038 -0.00007 -3.13479 D119 -3.13217 0.00000 0.00009 0.00016 0.00025 -3.13192 D120 0.00134 -0.00001 0.00039 -0.00011 0.00027 0.00161 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.028081 0.001800 NO RMS Displacement 0.006822 0.001200 NO Predicted change in Energy=-2.123112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.499613 -2.297294 -0.562839 2 16 0 4.235172 -1.428365 1.356155 3 6 0 3.712325 0.213961 0.921998 4 6 0 2.417943 0.643974 1.208802 5 9 0 1.547511 -0.180326 1.802173 6 6 0 2.008131 1.931262 0.900837 7 9 0 0.756073 2.294449 1.200997 8 6 0 2.872770 2.834712 0.286374 9 16 0 2.377749 4.512458 -0.021747 10 16 0 1.456605 4.345291 -1.925921 11 6 0 -0.182809 3.823632 -1.474911 12 6 0 -1.053398 4.661592 -0.776552 13 9 0 -0.656915 5.886930 -0.411234 14 6 0 -2.331018 4.248602 -0.440337 15 6 0 -2.798641 2.983844 -0.803404 16 6 0 -1.931626 2.148988 -1.509151 17 6 0 -0.647413 2.558390 -1.834817 18 9 0 0.145557 1.711629 -2.501306 19 9 0 -2.325462 0.922836 -1.876070 20 9 0 -3.117967 5.091052 0.238829 21 6 0 4.168755 2.403215 -0.003775 22 6 0 4.581402 1.122169 0.314627 23 9 0 5.835491 0.755773 0.016770 24 9 0 5.041427 3.229865 -0.594827 25 16 0 -4.463617 2.480463 -0.438061 26 16 0 -4.208509 1.496529 1.424947 27 6 0 -3.691845 -0.120899 0.896153 28 6 0 -2.407788 -0.583905 1.186245 29 9 0 -1.541429 0.194149 1.843460 30 6 0 -2.002269 -1.853241 0.802032 31 9 0 -0.759570 -2.248077 1.104573 32 6 0 -2.858922 -2.704303 0.103028 33 16 0 -2.360068 -4.353097 -0.334432 34 16 0 -1.419218 -4.029616 -2.208099 35 6 0 0.216156 -3.545520 -1.704560 36 6 0 1.075330 -4.428451 -1.048479 37 9 0 0.667436 -5.670069 -0.757868 38 6 0 2.352734 -4.044513 -0.679473 39 6 0 2.833562 -2.765651 -0.968564 40 6 0 1.978688 -1.885802 -1.633343 41 6 0 0.693057 -2.265655 -1.989231 42 9 0 -0.087789 -1.377592 -2.614987 43 9 0 2.385627 -0.646131 -1.933537 44 9 0 3.127814 -4.929883 -0.042429 45 6 0 -4.142139 -2.238104 -0.190259 46 6 0 -4.551667 -0.976689 0.205949 47 9 0 -5.794906 -0.580611 -0.093414 48 9 0 -5.006015 -3.010791 -0.858950 49 17 0 2.935373 2.629221 4.161113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123088 0.000000 3 C 3.021749 1.777385 0.000000 4 C 4.015360 2.760186 1.393769 0.000000 5 F 4.334713 2.996675 2.369934 1.337614 0.000000 6 C 5.121573 4.056368 2.419472 1.385604 2.341661 7 F 6.181368 5.097799 3.625699 2.342208 2.666888 8 C 5.450253 4.601565 2.824395 2.420139 3.625522 9 S 7.153168 6.375109 4.598785 4.059684 5.102764 10 S 7.432484 7.199136 5.501527 4.944735 5.864141 11 C 7.760327 7.424080 5.826402 4.906775 5.455727 12 C 8.905487 8.342961 6.736365 5.668606 6.071138 13 F 9.674413 8.976064 7.283566 6.290298 6.824239 14 C 9.461569 8.863984 7.392989 6.185923 6.299781 15 C 9.011814 8.579384 7.282990 6.061082 5.974114 16 C 7.875643 7.683543 6.442747 5.345193 5.338067 17 C 7.189399 7.065137 5.666012 4.724935 5.054300 18 F 6.227914 6.439295 5.165642 4.479791 4.905598 19 F 7.659990 7.682275 6.692275 5.665164 5.454021 20 F 10.642267 9.890393 8.420547 7.166843 7.210974 21 C 4.745187 4.066304 2.420375 2.762357 4.099640 22 C 3.531198 2.776667 1.396079 2.389304 3.621295 23 F 3.382563 3.020832 2.370829 3.621197 4.738218 24 F 5.553744 5.114244 3.628078 4.101534 5.438976 25 S 10.157855 9.703973 8.592602 7.310316 6.944934 26 S 9.704420 8.936190 8.039748 6.684567 6.007155 27 C 8.600310 8.047277 7.411783 6.165410 5.317448 28 C 7.328518 6.698575 6.177556 4.979546 4.023262 29 F 6.963601 6.019895 5.333986 4.035066 3.111830 30 C 6.658418 6.276404 6.078182 5.093115 4.049675 31 F 5.517399 5.067808 5.108112 4.297838 3.175667 32 C 7.399802 7.316045 7.236592 6.346574 5.354830 33 S 7.164755 7.410084 7.701337 7.083903 6.102973 34 S 6.382819 7.172345 7.357865 6.945607 6.300857 35 C 4.605387 5.477482 5.766775 5.557643 5.039267 36 C 4.062437 4.976684 5.691090 5.712042 5.137679 37 F 5.108740 5.932106 6.834845 6.840995 6.120917 38 C 2.770463 3.812031 4.748452 5.054873 4.662498 39 C 1.777553 3.026080 3.636555 4.066842 4.001852 40 C 2.769542 3.773336 3.734202 3.830209 3.859706 41 C 4.065152 4.943606 4.872343 4.654953 4.410604 42 F 5.108954 5.870310 5.429932 4.998678 4.859933 43 F 3.012322 3.854190 3.264041 3.397015 3.856804 44 F 3.013832 3.929746 5.266014 5.756508 5.334624 45 C 8.649982 8.557244 8.303152 7.300577 6.369957 46 C 9.179362 8.873304 8.379972 7.225492 6.354691 47 F 10.447224 10.169681 9.594261 8.405133 7.593719 48 F 9.536966 9.633810 9.464684 8.529247 7.618518 49 Cl 7.002365 5.101105 4.114487 3.595147 3.922284 6 7 8 9 10 6 C 0.000000 7 F 1.337778 0.000000 8 C 1.393337 2.368296 0.000000 9 S 2.765928 3.007408 1.776181 0.000000 10 S 3.757962 3.804512 3.030119 2.121869 0.000000 11 C 3.745058 3.221860 3.662874 3.023677 1.778543 12 C 4.431850 3.576067 4.458935 3.516354 2.778707 13 F 4.946848 4.183508 4.718195 3.354110 3.022894 14 C 5.098729 4.005350 5.441196 4.734695 4.069692 15 C 5.207440 4.138706 5.777090 5.453684 4.606593 16 C 4.623541 3.819658 5.174587 5.135083 4.059255 17 C 3.863807 3.354938 4.119162 4.032024 2.761921 18 F 3.884843 3.797297 4.058345 4.356093 2.997681 19 F 5.244822 4.565690 5.945843 6.200330 5.100951 20 F 6.058004 4.873904 6.401739 5.532230 5.115565 21 C 2.389427 3.620733 1.396407 2.767116 3.849943 22 C 2.760435 4.097930 2.419303 4.057499 5.017263 23 F 4.100248 5.437867 3.629378 5.105893 5.986095 24 F 3.622743 4.739646 2.373970 3.011419 3.983332 25 S 6.631576 5.474147 7.380575 7.148889 6.382816 26 S 6.253823 5.033280 7.295999 7.386986 7.171978 27 C 6.058144 5.070583 7.225070 7.690937 7.376820 28 C 5.089977 4.277284 6.354605 7.094613 6.994003 29 F 4.062693 3.178448 5.374220 6.122642 6.358334 30 C 5.515028 4.997095 6.782980 7.770798 7.604428 31 F 5.016827 4.789678 6.300642 7.537653 7.587346 32 C 6.768542 6.265879 7.972866 8.917395 8.511003 33 S 7.752433 7.500517 8.912497 10.056976 9.631292 34 S 7.546143 7.506506 8.471278 9.600215 8.859404 35 C 6.324113 6.545151 7.192271 8.510896 7.990782 36 C 6.716837 7.096439 7.600405 9.093423 8.825747 37 F 7.894872 8.202351 8.847895 10.351373 10.114078 38 C 6.190801 6.802053 6.966134 8.582248 8.529096 39 C 5.122205 5.884519 5.739378 7.353577 7.306027 40 C 4.581802 5.196419 5.173775 6.610161 6.259767 41 C 5.262701 5.565615 5.995270 7.256170 6.655194 42 F 5.263308 5.362623 5.909848 6.891768 5.967524 43 F 3.849563 4.596494 4.157112 5.501459 5.077148 44 F 7.015608 7.704689 7.775737 9.472108 9.610896 45 C 7.509988 6.817046 8.670040 9.386556 8.814734 46 C 7.209022 6.313681 8.345988 8.843042 8.304677 47 F 8.257447 7.270268 9.324016 9.629994 8.955836 48 F 8.758937 8.098803 9.877091 10.574506 9.849661 49 Cl 3.460683 3.691031 3.880690 4.621023 6.494893 11 12 13 14 15 11 C 0.000000 12 C 1.395640 0.000000 13 F 2.369258 1.338696 0.000000 14 C 2.421931 1.384165 2.342560 0.000000 15 C 2.828205 2.421039 3.628869 1.396460 0.000000 16 C 2.421563 2.760646 4.099088 2.389615 1.395271 17 C 1.395072 2.389186 3.620201 2.763317 2.423346 18 F 2.371048 3.621403 4.737668 4.100885 3.629009 19 F 3.628568 4.099437 5.438016 3.622441 2.371132 20 F 3.627453 2.340487 2.666980 1.338012 2.372455 21 C 4.808111 5.741806 5.965684 6.770753 7.037126 22 C 5.761775 6.743083 7.118271 7.624049 7.692910 23 F 6.917861 7.958742 8.286331 8.893856 8.954620 24 F 5.331017 6.263367 6.290055 7.444101 7.846700 25 S 4.604832 4.062203 5.108397 2.770253 1.777362 26 S 5.480041 4.981862 5.938098 3.818136 3.027439 27 C 5.787451 5.712404 6.856680 4.767661 3.650443 28 C 5.608802 5.762134 6.891241 5.099489 4.103694 29 F 5.102017 5.201988 6.186579 4.719934 4.045847 30 C 6.381362 6.770180 7.949354 6.235707 5.158394 31 F 6.622087 7.167182 8.275659 6.860251 5.930530 32 C 7.229481 7.634788 8.883838 6.994056 5.760232 33 S 8.538152 9.119621 10.380982 8.602401 7.364984 34 S 7.983719 8.815909 10.106815 8.513828 7.284546 35 C 7.383515 8.356414 9.560651 8.296668 7.248012 36 C 8.358327 9.339931 10.479209 9.341536 8.367188 37 F 9.558631 10.474008 11.637795 10.366851 9.322338 38 C 8.304781 9.349194 10.380919 9.527354 8.714920 39 C 7.264539 8.385062 9.346721 8.726492 8.050198 40 C 6.106947 7.266086 8.297910 7.591294 6.872054 41 C 6.173417 7.246202 8.412914 7.347084 6.415246 42 F 5.325554 6.386234 7.612733 6.435468 5.445427 43 F 5.175517 6.429419 7.365823 6.959511 6.428884 44 F 9.467642 10.488940 11.465759 10.686523 9.916100 45 C 7.353317 7.582207 8.843743 6.739440 5.426756 46 C 6.704871 6.707712 7.915761 5.714249 4.447215 47 F 7.266466 7.101356 8.266138 5.953165 4.710311 48 F 8.387614 8.631074 9.913857 7.747880 6.388368 49 Cl 6.550912 6.664936 6.665100 7.178483 7.592833 16 17 18 19 20 16 C 0.000000 17 C 1.386676 0.000000 18 F 2.343148 1.337914 0.000000 19 F 1.339098 2.343626 2.668154 0.000000 20 F 3.621959 4.100978 5.438698 4.740768 0.000000 21 C 6.288516 5.154830 4.785611 6.918949 7.770434 22 C 6.841057 5.832954 5.287123 7.248700 8.662451 23 F 8.037262 6.978957 6.295214 8.379254 9.950295 24 F 7.115318 5.861003 5.468935 7.825280 8.410393 25 S 2.769132 4.064531 5.108089 3.010943 3.013989 26 S 3.770787 4.943179 5.866824 3.843398 3.939131 27 C 3.746497 4.889309 5.443026 3.262147 5.284490 28 C 3.867893 4.701037 5.038559 3.413915 5.797162 29 F 3.900468 4.463028 4.901598 3.870478 5.388875 30 C 4.622163 5.315176 5.313520 3.870825 7.055861 31 F 5.247804 5.635132 5.431472 4.625034 7.757213 32 C 5.197444 6.028428 5.942214 4.166239 7.800839 33 S 6.621226 7.276881 6.910456 5.496664 9.491838 34 S 6.239089 6.643557 5.957884 5.045623 9.594779 35 C 6.089217 6.166071 5.317650 5.143485 9.459572 36 C 7.246841 7.238930 6.377755 6.394260 10.481500 37 F 8.273887 8.402154 7.602723 7.326269 11.450957 38 C 7.576513 7.343979 6.428365 6.927620 10.687862 39 C 6.866798 6.419734 5.442490 6.406561 9.930069 40 C 5.620098 5.166027 4.129799 5.145199 8.840668 41 C 5.158343 5.009202 4.047315 4.392122 8.579585 42 F 4.130299 4.051394 3.100106 3.293197 7.692178 43 F 5.160568 4.413392 3.301410 4.965814 8.241601 44 F 8.823809 8.575501 7.684374 8.206995 11.811351 45 C 5.086494 6.158249 6.271018 4.016692 7.412797 46 C 4.424482 5.648425 6.051462 3.591516 6.234906 47 F 4.937606 6.275547 6.807452 4.180342 6.280457 48 F 6.041353 7.139013 7.178947 4.867579 8.391049 49 Cl 7.488004 6.985167 7.280995 8.187534 7.621539 21 22 23 24 25 21 C 0.000000 22 C 1.383017 0.000000 23 F 2.343607 1.340038 0.000000 24 F 1.339496 2.341178 2.669405 0.000000 25 S 8.643635 9.177357 10.452418 9.535829 0.000000 26 S 8.546455 8.867666 10.169249 9.625241 2.122265 27 C 8.304821 8.386298 9.607913 9.472100 3.023713 28 C 7.320516 7.247012 8.432915 8.556159 4.031768 29 F 6.395190 6.378684 7.620443 7.648189 4.355658 30 C 7.539780 7.241226 8.297835 8.797888 5.135860 31 F 6.866683 6.364633 7.328114 8.157658 6.201514 32 C 8.688290 8.369294 9.358011 9.905396 5.454321 33 S 9.401203 8.864752 9.663906 10.599587 7.150749 34 S 8.801466 8.301354 8.971108 9.851023 7.401522 35 C 7.341876 6.702224 7.282926 8.391697 7.734130 36 C 7.571812 6.705220 7.118291 8.636292 8.876127 37 F 8.832089 7.912261 8.282529 9.918025 9.636450 38 C 6.732584 5.714000 5.971356 7.755824 9.439080 39 C 5.425009 4.451591 4.731055 6.400044 9.002887 40 C 5.084049 4.429063 4.957390 6.052185 7.873771 41 C 6.149866 5.648393 6.292670 7.145168 7.177955 42 F 6.263473 6.052502 6.823681 7.184606 6.226674 43 F 4.025175 3.605905 4.203641 4.885567 7.676208 44 F 7.406711 6.234399 6.297753 8.399318 10.616006 45 C 9.520902 9.361972 10.419177 10.695805 4.735993 46 C 9.354865 9.371764 10.532343 10.505417 3.517727 47 F 10.401240 10.523010 11.707442 11.497707 3.355784 48 F 10.687338 10.506056 11.510523 11.830750 5.534005 49 Cl 4.349553 4.447030 5.394077 5.235953 8.713185 26 27 28 29 30 26 S 0.000000 27 C 1.778381 0.000000 28 C 2.761844 1.395468 0.000000 29 F 2.997443 2.370851 1.337116 0.000000 30 C 4.059122 2.421680 1.386823 2.342808 0.000000 31 F 5.100970 3.628576 2.343664 2.668656 1.338554 32 C 4.606066 2.827858 2.423420 3.628487 1.395266 33 S 6.382028 4.604289 4.064670 5.107919 2.769270 34 S 7.177566 5.484458 4.936776 5.854081 3.759980 35 C 7.402279 5.810697 4.900305 5.446345 3.750763 36 C 8.315178 6.712865 5.648596 6.048072 4.419018 37 F 8.938661 7.247924 6.253450 6.784913 4.912107 38 C 8.842038 7.376603 6.174081 6.284580 5.095349 39 C 8.572388 7.283736 6.072476 5.984015 5.229987 40 C 7.686007 6.455089 5.374587 5.367083 4.666919 41 C 7.059461 5.670342 4.746279 5.072778 3.902053 42 F 6.446858 5.186193 4.523461 4.945826 3.945567 43 F 7.704092 6.724483 5.719592 5.513034 5.309810 44 F 9.862738 8.397322 7.144232 7.184296 6.041241 45 C 4.069493 2.421903 2.763893 4.100678 2.389938 46 C 2.778583 1.395727 2.389870 3.621304 2.760994 47 F 3.022679 2.369271 3.620788 4.737490 4.099452 48 F 5.115480 3.627521 4.101631 5.438568 3.622330 49 Cl 7.733347 7.883092 6.908212 5.598468 7.467007 31 32 33 34 35 31 F 0.000000 32 C 2.370340 0.000000 33 S 3.010555 1.777288 0.000000 34 S 3.818745 3.028286 2.121430 0.000000 35 C 3.244476 3.664850 3.027600 1.778299 0.000000 36 C 3.571628 4.447134 3.509630 2.779668 1.395775 37 F 4.149104 4.687443 3.328588 3.024629 2.369302 38 C 4.012037 5.437815 4.735481 4.069956 2.421727 39 C 4.180476 5.792793 5.467715 4.606538 2.828551 40 C 3.889150 5.204556 5.157472 4.058577 2.422035 41 C 3.417903 4.145662 4.051832 2.760646 1.395180 42 F 3.878681 4.102067 4.383813 2.995246 2.370901 43 F 4.657103 5.990739 6.230598 5.099039 3.628427 44 F 4.859985 6.388691 5.525830 5.116258 3.627243 45 C 3.621942 1.396426 2.769433 3.833471 4.795538 46 C 4.099262 2.420873 4.061434 4.996021 5.742915 47 F 5.437851 3.628865 5.107628 5.959378 6.893428 48 F 4.740195 2.372624 3.012962 3.965264 5.317148 49 Cl 6.839816 8.859367 9.849081 10.191636 8.940228 36 37 38 39 40 36 C 0.000000 37 F 1.338823 0.000000 38 C 1.383957 2.342821 0.000000 39 C 2.421296 3.629345 1.396516 0.000000 40 C 2.761012 4.099575 2.389521 1.395304 0.000000 41 C 2.389317 3.620352 2.763029 2.423535 1.387008 42 F 3.621400 4.737576 4.100590 3.629285 2.343551 43 F 4.099530 5.438229 3.622534 2.371536 1.338843 44 F 2.340141 2.667056 1.338078 2.372385 3.621868 45 C 5.723298 5.935704 6.759129 7.038783 6.298502 46 C 6.719475 7.084899 7.606988 7.689049 6.845072 47 F 7.932097 8.252634 8.872774 8.943755 8.031418 48 F 6.247274 6.266580 7.433167 7.844175 7.116977 49 Cl 8.967182 9.910506 8.264954 7.445038 7.407861 41 42 43 44 45 41 C 0.000000 42 F 1.337889 0.000000 43 F 2.343235 2.667807 0.000000 44 F 4.100755 5.438467 4.741061 0.000000 45 C 5.159087 4.801828 6.941550 7.753693 0.000000 46 C 5.829869 5.295716 7.267235 8.640825 1.384146 47 F 6.966144 6.290048 8.385193 9.926415 2.342712 48 F 5.857660 5.471742 7.834712 8.396951 1.338087 49 Cl 8.174015 8.432651 6.940815 8.651408 9.628939 46 47 48 49 46 C 0.000000 47 F 1.338708 0.000000 48 F 2.340516 2.667241 0.000000 49 Cl 9.203352 10.228480 10.957939 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.951332 4.628750 -0.468580 2 16 0 -2.467674 3.716242 1.377558 3 6 0 -2.983507 2.104762 0.833365 4 6 0 -2.241342 0.973372 1.167642 5 9 0 -1.122086 1.088349 1.891007 6 6 0 -2.649185 -0.290746 0.773221 7 9 0 -1.902307 -1.343756 1.123925 8 6 0 -3.808720 -0.471697 0.022140 9 16 0 -4.381513 -2.098626 -0.401924 10 16 0 -3.341958 -2.460292 -2.215995 11 6 0 -1.775889 -3.045313 -1.609042 12 6 0 -1.658799 -4.259879 -0.931600 13 9 0 -2.744365 -5.010172 -0.706397 14 6 0 -0.432830 -4.710169 -0.473175 15 6 0 0.732581 -3.971330 -0.687733 16 6 0 0.617288 -2.761161 -1.372552 17 6 0 -0.612934 -2.304369 -1.820620 18 9 0 -0.666498 -1.130513 -2.460313 19 9 0 1.701407 -2.008575 -1.599452 20 9 0 -0.382865 -5.877357 0.179093 21 6 0 -4.550911 0.661946 -0.315436 22 6 0 -4.150180 1.922465 0.088598 23 9 0 -4.897011 2.979186 -0.259665 24 9 0 -5.673603 0.546370 -1.036861 25 16 0 2.317409 -4.583644 -0.165807 26 16 0 2.498341 -3.703353 1.756785 27 6 0 3.108996 -2.085326 1.342385 28 6 0 2.331960 -0.951883 1.584982 29 9 0 1.107478 -1.071552 2.108625 30 6 0 2.807809 0.316988 1.290344 31 9 0 2.021683 1.370752 1.541966 32 6 0 4.072635 0.502054 0.731120 33 16 0 4.706221 2.131524 0.411515 34 16 0 3.968749 2.498567 -1.543448 35 6 0 2.324453 3.081253 -1.198316 36 6 0 2.095921 4.282439 -0.525179 37 9 0 3.128920 5.018325 -0.096420 38 6 0 0.810731 4.733708 -0.280275 39 6 0 -0.302654 4.011976 -0.715859 40 6 0 -0.074759 2.816110 -1.397652 41 6 0 1.213114 2.356217 -1.629332 42 9 0 1.372976 1.197149 -2.278139 43 9 0 -1.104795 2.081503 -1.835692 44 9 0 0.652622 5.886804 0.379897 45 6 0 4.847447 -0.633330 0.485002 46 6 0 4.378205 -1.898671 0.792547 47 9 0 5.163674 -2.953851 0.544007 48 9 0 6.068003 -0.516088 -0.050697 49 17 0 -4.157504 -0.391314 3.886288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513797 0.0488357 0.0306358 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9782.0637568599 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9781.8882540491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999890 -0.000236 -0.000112 0.014819 Ang= -1.70 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81307308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 5195. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 5206 5205. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 5195. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 5206 5205. Error on total polarization charges = 0.03225 SCF Done: E(RB3LYP) = -6158.91727781 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003255 0.000003974 0.000044829 2 16 0.000015312 -0.000006324 -0.000014821 3 6 0.000041992 -0.000008976 0.000004513 4 6 -0.000034325 0.000026826 -0.000029982 5 9 0.000005982 -0.000000830 -0.000003384 6 6 0.000020674 -0.000031934 -0.000048245 7 9 0.000026503 -0.000000947 0.000035976 8 6 -0.000063097 -0.000014808 0.000057676 9 16 0.000014742 0.000000846 0.000024254 10 16 0.000011020 0.000008915 -0.000005279 11 6 0.000002786 -0.000010422 0.000004927 12 6 0.000005822 -0.000001099 -0.000002617 13 9 0.000000428 0.000000392 -0.000003901 14 6 0.000011890 -0.000011927 -0.000003159 15 6 -0.000001568 -0.000009880 -0.000004470 16 6 0.000020977 -0.000010691 0.000004857 17 6 -0.000014267 -0.000009514 -0.000017529 18 9 0.000004587 0.000017165 0.000012507 19 9 -0.000007836 0.000015321 0.000001362 20 9 -0.000003825 0.000010160 -0.000006975 21 6 0.000043456 0.000007652 0.000045117 22 6 -0.000033073 -0.000020426 -0.000002994 23 9 -0.000010434 0.000005492 0.000010107 24 9 0.000007892 0.000001900 0.000000483 25 16 -0.000004224 0.000027244 -0.000025554 26 16 -0.000008512 -0.000007195 0.000005868 27 6 -0.000014830 -0.000001652 0.000002276 28 6 -0.000031948 -0.000030982 0.000006065 29 9 0.000024445 0.000010260 0.000002581 30 6 -0.000026656 0.000001674 0.000017990 31 9 0.000015835 -0.000002868 -0.000013657 32 6 -0.000006267 -0.000030654 -0.000013736 33 16 -0.000011645 -0.000003413 0.000018854 34 16 0.000011760 0.000001992 -0.000047437 35 6 0.000009051 -0.000009256 -0.000005077 36 6 -0.000016136 -0.000018969 0.000000451 37 9 0.000008515 0.000008387 -0.000007849 38 6 0.000028114 0.000020483 0.000007048 39 6 -0.000009577 0.000015490 0.000023903 40 6 -0.000020651 0.000000351 0.000006582 41 6 0.000036061 0.000043951 -0.000016518 42 9 0.000022155 -0.000022296 0.000013745 43 9 0.000002430 0.000009176 -0.000002041 44 9 -0.000004638 -0.000002854 -0.000000372 45 6 0.000019310 0.000041134 -0.000011548 46 6 0.000003386 -0.000020547 0.000001771 47 9 -0.000008699 0.000004436 -0.000014341 48 9 0.000000136 -0.000000467 -0.000009319 49 17 -0.000079799 0.000005710 -0.000042939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079799 RMS 0.000020187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284141 RMS 0.000034603 Search for a local minimum. Step number 27 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 4.19D-06 DEPred=-2.12D-07 R=-1.97D+01 Trust test=-1.97D+01 RLast= 2.14D-02 DXMaxT set to 8.26D-02 ITU= -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00106 0.00823 0.01021 0.01297 Eigenvalues --- 0.01345 0.01552 0.01630 0.01699 0.01828 Eigenvalues --- 0.01909 0.02001 0.02037 0.02064 0.02098 Eigenvalues --- 0.02153 0.02179 0.02197 0.02263 0.02299 Eigenvalues --- 0.02330 0.02335 0.02340 0.02362 0.02389 Eigenvalues --- 0.02398 0.02408 0.02419 0.02429 0.02442 Eigenvalues --- 0.02445 0.02475 0.02485 0.02521 0.02543 Eigenvalues --- 0.02557 0.02724 0.02726 0.02865 0.02992 Eigenvalues --- 0.03205 0.03405 0.04957 0.05580 0.09374 Eigenvalues --- 0.10406 0.11999 0.13263 0.13894 0.16799 Eigenvalues --- 0.17926 0.20529 0.22568 0.24058 0.24194 Eigenvalues --- 0.24746 0.24915 0.24976 0.24978 0.24986 Eigenvalues --- 0.24993 0.24995 0.24995 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25004 0.25016 0.25025 Eigenvalues --- 0.25040 0.25057 0.25108 0.25152 0.25253 Eigenvalues --- 0.25293 0.25341 0.25683 0.25843 0.26494 Eigenvalues --- 0.26844 0.27425 0.27765 0.28301 0.28725 Eigenvalues --- 0.29039 0.29264 0.29616 0.29953 0.30000 Eigenvalues --- 0.30324 0.30589 0.30792 0.33227 0.34308 Eigenvalues --- 0.43136 0.43422 0.43550 0.44088 0.44605 Eigenvalues --- 0.44861 0.45229 0.45374 0.46831 0.47096 Eigenvalues --- 0.47859 0.48249 0.48373 0.49035 0.49331 Eigenvalues --- 0.49448 0.49836 0.50215 0.50290 0.50313 Eigenvalues --- 0.50849 0.51048 0.52155 0.53027 0.54005 Eigenvalues --- 0.54034 0.54702 0.54876 0.55323 0.55618 Eigenvalues --- 0.56337 0.56484 0.56735 0.56939 0.57029 Eigenvalues --- 0.57161 0.57737 0.58367 0.59573 0.60288 Eigenvalues --- 0.72990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.52026159D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.083) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.02853758 RMS(Int)= 0.00042474 Iteration 2 RMS(Cart)= 0.00049092 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01206 -0.00007 0.00000 -0.00151 -0.00151 4.01054 R2 3.35909 -0.00001 0.00000 0.00150 0.00150 3.36059 R3 3.35877 -0.00001 0.00000 -0.00035 -0.00035 3.35842 R4 2.63384 0.00002 0.00000 -0.00129 -0.00129 2.63255 R5 2.63821 -0.00003 0.00000 0.00107 0.00107 2.63927 R6 2.52772 -0.00001 0.00000 0.00016 0.00016 2.52788 R7 2.61841 -0.00002 0.00000 0.00150 0.00150 2.61991 R8 2.52803 -0.00002 0.00000 0.00045 0.00045 2.52848 R9 2.63303 -0.00003 0.00000 0.00031 0.00030 2.63333 R10 6.53974 -0.00007 0.00000 -0.07550 -0.07550 6.46424 R11 3.35649 -0.00001 0.00000 0.00017 0.00017 3.35667 R12 2.63883 0.00003 0.00000 0.00042 0.00042 2.63925 R13 4.00975 -0.00002 0.00000 0.00102 0.00102 4.01077 R14 3.36096 0.00000 0.00000 -0.00044 -0.00043 3.36053 R15 2.63738 -0.00001 0.00000 -0.00049 -0.00049 2.63688 R16 2.63630 -0.00000 0.00000 0.00040 0.00040 2.63670 R17 2.52977 -0.00000 0.00000 0.00015 0.00015 2.52992 R18 2.61569 -0.00001 0.00000 -0.00009 -0.00009 2.61560 R19 2.63893 -0.00001 0.00000 -0.00005 -0.00005 2.63888 R20 2.52848 0.00001 0.00000 -0.00027 -0.00027 2.52821 R21 2.63668 0.00001 0.00000 -0.00008 -0.00008 2.63660 R22 3.35873 0.00000 0.00000 -0.00007 -0.00007 3.35866 R23 2.62044 0.00001 0.00000 0.00010 0.00010 2.62054 R24 2.53053 -0.00001 0.00000 -0.00049 -0.00049 2.53004 R25 2.52829 -0.00002 0.00000 0.00045 0.00045 2.52874 R26 2.61352 -0.00001 0.00000 -0.00117 -0.00118 2.61235 R27 2.53128 0.00001 0.00000 0.00035 0.00035 2.53163 R28 2.53231 -0.00001 0.00000 0.00075 0.00075 2.53306 R29 4.01050 0.00005 0.00000 0.00164 0.00164 4.01214 R30 3.36065 0.00001 0.00000 0.00183 0.00183 3.36248 R31 2.63705 0.00002 0.00000 0.00049 0.00049 2.63755 R32 2.63754 -0.00001 0.00000 -0.00034 -0.00034 2.63720 R33 2.52678 0.00003 0.00000 0.00015 0.00015 2.52694 R34 2.62071 0.00001 0.00000 -0.00032 -0.00032 2.62040 R35 2.52950 0.00002 0.00000 0.00090 0.00090 2.53041 R36 2.63667 0.00000 0.00000 0.00049 0.00049 2.63716 R37 3.35859 0.00001 0.00000 0.00029 0.00029 3.35888 R38 2.63886 0.00000 0.00000 -0.00049 -0.00050 2.63836 R39 4.00892 0.00007 0.00000 -0.00123 -0.00123 4.00769 R40 3.36050 0.00002 0.00000 0.00085 0.00084 3.36134 R41 2.63763 -0.00000 0.00000 -0.00129 -0.00129 2.63635 R42 2.63651 0.00003 0.00000 0.00084 0.00084 2.63735 R43 2.53001 -0.00001 0.00000 0.00014 0.00014 2.53015 R44 2.61530 0.00001 0.00000 0.00081 0.00081 2.61611 R45 2.63903 -0.00001 0.00000 -0.00089 -0.00089 2.63814 R46 2.52860 -0.00000 0.00000 -0.00033 -0.00033 2.52827 R47 2.63674 0.00001 0.00000 0.00093 0.00093 2.63767 R48 2.62107 -0.00002 0.00000 -0.00046 -0.00046 2.62060 R49 2.53005 0.00001 0.00000 -0.00036 -0.00036 2.52969 R50 2.52824 -0.00003 0.00000 0.00011 0.00011 2.52835 R51 2.61566 -0.00001 0.00000 0.00060 0.00060 2.61626 R52 2.52862 -0.00000 0.00000 -0.00040 -0.00040 2.52822 R53 2.52979 0.00001 0.00000 -0.00049 -0.00049 2.52930 A1 1.76950 -0.00021 0.00000 -0.00023 -0.00025 1.76925 A2 1.76606 -0.00009 0.00000 0.00251 0.00252 1.76858 A3 2.10367 -0.00000 0.00000 -0.00288 -0.00290 2.10077 A4 2.12264 0.00000 0.00000 0.00212 0.00212 2.12476 A5 2.05662 -0.00000 0.00000 0.00090 0.00090 2.05752 A6 2.10074 -0.00002 0.00000 0.00071 0.00069 2.10143 A7 2.11247 0.00001 0.00000 -0.00045 -0.00046 2.11201 A8 2.06992 0.00000 0.00000 -0.00014 -0.00017 2.06975 A9 2.07050 0.00000 0.00000 -0.00082 -0.00083 2.06967 A10 2.11400 -0.00002 0.00000 -0.00033 -0.00033 2.11367 A11 1.46936 0.00004 0.00000 0.01917 0.01916 1.48852 A12 2.09868 0.00001 0.00000 0.00112 0.00111 2.09979 A13 1.55543 -0.00008 0.00000 -0.02180 -0.02180 1.53363 A14 1.68950 0.00003 0.00000 0.00821 0.00822 1.69771 A15 2.11300 0.00002 0.00000 -0.00228 -0.00229 2.11071 A16 2.05691 0.00001 0.00000 0.00006 0.00006 2.05697 A17 2.11121 -0.00003 0.00000 0.00210 0.00210 2.11331 A18 1.77445 0.00001 0.00000 0.00308 0.00311 1.77756 A19 1.76777 -0.00028 0.00000 -0.00219 -0.00217 1.76560 A20 2.12443 -0.00007 0.00000 0.00056 0.00055 2.12498 A21 2.10316 0.00007 0.00000 -0.00075 -0.00076 2.10240 A22 2.05543 0.00000 0.00000 0.00031 0.00031 2.05574 A23 2.09598 -0.00001 0.00000 -0.00005 -0.00006 2.09592 A24 2.11551 0.00001 0.00000 0.00003 0.00003 2.11554 A25 2.07167 -0.00000 0.00000 0.00001 0.00001 2.07168 A26 2.11316 -0.00000 0.00000 -0.00036 -0.00036 2.11280 A27 2.06953 -0.00001 0.00000 0.00041 0.00041 2.06993 A28 2.10049 0.00001 0.00000 -0.00004 -0.00004 2.10045 A29 2.05482 -0.00000 0.00000 0.00065 0.00065 2.05547 A30 2.11385 0.00001 0.00000 -0.00029 -0.00030 2.11356 A31 2.11369 -0.00001 0.00000 -0.00043 -0.00042 2.11327 A32 2.11486 0.00001 0.00000 -0.00046 -0.00046 2.11440 A33 2.09869 -0.00002 0.00000 -0.00009 -0.00009 2.09860 A34 2.06958 0.00002 0.00000 0.00053 0.00053 2.07012 A35 2.11250 -0.00001 0.00000 -0.00017 -0.00017 2.11234 A36 2.10033 -0.00001 0.00000 0.00008 0.00007 2.10040 A37 2.07035 0.00002 0.00000 0.00008 0.00008 2.07043 A38 2.11215 -0.00001 0.00000 0.00039 0.00039 2.11254 A39 2.10090 0.00001 0.00000 -0.00175 -0.00175 2.09915 A40 2.07012 -0.00000 0.00000 0.00134 0.00134 2.07146 A41 2.11414 0.00000 0.00000 -0.00059 -0.00059 2.11354 A42 2.09603 0.00000 0.00000 -0.00097 -0.00098 2.09505 A43 2.07296 -0.00001 0.00000 0.00150 0.00149 2.07445 A44 1.77128 0.00004 0.00000 0.00233 0.00235 1.77363 A45 1.76763 -0.00007 0.00000 -0.00146 -0.00148 1.76615 A46 2.10282 0.00002 0.00000 0.00133 0.00134 2.10417 A47 2.12436 -0.00001 0.00000 -0.00158 -0.00159 2.12277 A48 2.05581 -0.00001 0.00000 0.00031 0.00031 2.05611 A49 2.10054 0.00001 0.00000 -0.00062 -0.00062 2.09992 A50 2.11199 0.00000 0.00000 -0.00028 -0.00029 2.11170 A51 2.07066 -0.00002 0.00000 0.00091 0.00091 2.07157 A52 2.07012 0.00000 0.00000 0.00018 0.00018 2.07030 A53 2.11479 0.00001 0.00000 0.00009 0.00009 2.11487 A54 2.09823 -0.00001 0.00000 -0.00028 -0.00028 2.09794 A55 2.11396 0.00000 0.00000 0.00023 0.00023 2.11419 A56 2.05531 -0.00002 0.00000 0.00008 0.00008 2.05539 A57 2.11291 0.00002 0.00000 -0.00028 -0.00028 2.11263 A58 1.77258 0.00003 0.00000 0.00033 0.00032 1.77290 A59 1.77141 -0.00002 0.00000 -0.00336 -0.00337 1.76804 A60 2.12583 -0.00002 0.00000 -0.00296 -0.00296 2.12287 A61 2.10168 0.00002 0.00000 0.00264 0.00263 2.10431 A62 2.05532 -0.00001 0.00000 0.00045 0.00045 2.05577 A63 2.09571 0.00000 0.00000 0.00053 0.00052 2.09624 A64 2.11531 -0.00000 0.00000 0.00001 0.00001 2.11532 A65 2.07215 0.00000 0.00000 -0.00054 -0.00054 2.07161 A66 2.11373 0.00000 0.00000 -0.00038 -0.00038 2.11335 A67 2.06921 -0.00001 0.00000 -0.00018 -0.00018 2.06902 A68 2.10023 0.00001 0.00000 0.00057 0.00057 2.10080 A69 2.11384 -0.00002 0.00000 -0.00271 -0.00270 2.11114 A70 2.11396 0.00002 0.00000 0.00200 0.00199 2.11595 A71 2.05458 0.00000 0.00000 0.00066 0.00066 2.05524 A72 2.11467 -0.00001 0.00000 -0.00055 -0.00055 2.11412 A73 2.09957 0.00001 0.00000 -0.00032 -0.00032 2.09925 A74 2.06892 -0.00000 0.00000 0.00088 0.00088 2.06980 A75 2.11263 0.00001 0.00000 -0.00019 -0.00019 2.11244 A76 2.10000 -0.00001 0.00000 -0.00055 -0.00055 2.09946 A77 2.07055 0.00000 0.00000 0.00074 0.00073 2.07128 A78 2.11299 0.00002 0.00000 0.00001 0.00001 2.11300 A79 2.10069 -0.00001 0.00000 0.00035 0.00035 2.10104 A80 2.06950 -0.00001 0.00000 -0.00035 -0.00035 2.06915 A81 2.11539 0.00000 0.00000 -0.00021 -0.00020 2.11518 A82 2.09587 -0.00001 0.00000 0.00056 0.00056 2.09643 A83 2.07190 0.00000 0.00000 -0.00036 -0.00036 2.07154 D1 -1.43908 0.00001 0.00000 0.00250 0.00252 -1.43656 D2 -1.62181 -0.00001 0.00000 -0.02602 -0.02601 -1.64781 D3 1.56391 -0.00002 0.00000 -0.02451 -0.02451 1.53940 D4 1.97121 -0.00010 0.00000 -0.01808 -0.01809 1.95312 D5 -1.19546 -0.00009 0.00000 -0.01163 -0.01164 -1.20709 D6 -0.01273 -0.00001 0.00000 -0.00146 -0.00147 -0.01420 D7 3.11732 -0.00001 0.00000 0.01069 0.01068 3.12801 D8 -3.13018 -0.00003 0.00000 -0.00770 -0.00769 -3.13788 D9 -0.00013 -0.00002 0.00000 0.00446 0.00446 0.00433 D10 -3.12736 0.00002 0.00000 -0.01112 -0.01113 -3.13848 D11 0.02642 0.00000 0.00000 -0.00512 -0.00513 0.02129 D12 -0.01018 0.00003 0.00000 -0.00488 -0.00488 -0.01507 D13 -3.13959 0.00002 0.00000 0.00112 0.00111 -3.13848 D14 -3.13818 0.00001 0.00000 -0.00977 -0.00977 3.13524 D15 0.00786 -0.00001 0.00000 -0.00297 -0.00297 0.00489 D16 -1.64061 -0.00006 0.00000 -0.02405 -0.02404 -1.66465 D17 -0.00792 0.00002 0.00000 0.00217 0.00217 -0.00575 D18 3.13812 0.00000 0.00000 0.00898 0.00897 -3.13610 D19 1.48965 -0.00006 0.00000 -0.01210 -0.01210 1.47755 D20 -3.07857 0.00002 0.00000 0.00369 0.00369 -3.07488 D21 -0.00520 0.00002 0.00000 0.00170 0.00170 -0.00350 D22 0.06754 0.00000 0.00000 0.01061 0.01061 0.07814 D23 3.14091 0.00001 0.00000 0.00861 0.00862 -3.13366 D24 -1.55491 0.00008 0.00000 0.03104 0.03105 -1.52386 D25 1.51846 0.00009 0.00000 0.02905 0.02906 1.54752 D26 -1.53612 0.00014 0.00000 0.01212 0.01212 -1.52400 D27 1.67582 0.00013 0.00000 0.01427 0.01426 1.69008 D28 -0.00511 -0.00001 0.00000 -0.00212 -0.00212 -0.00723 D29 3.14083 -0.00002 0.00000 0.00215 0.00215 -3.14021 D30 3.06834 -0.00001 0.00000 -0.00429 -0.00429 3.06404 D31 -0.06891 -0.00001 0.00000 -0.00002 -0.00003 -0.06893 D32 1.46258 0.00005 0.00000 0.00430 0.00430 1.46688 D33 1.16610 -0.00003 0.00000 -0.00114 -0.00116 1.16494 D34 -1.99556 0.00000 0.00000 0.00623 0.00621 -1.98936 D35 -0.01647 0.00003 0.00000 0.00321 0.00321 -0.01327 D36 3.13237 0.00004 0.00000 0.00607 0.00607 3.13845 D37 -3.13852 -0.00000 0.00000 -0.00396 -0.00396 3.14070 D38 0.01032 0.00001 0.00000 -0.00109 -0.00109 0.00923 D39 -3.12191 -0.00003 0.00000 -0.00555 -0.00555 -3.12745 D40 0.02329 -0.00002 0.00000 -0.00238 -0.00238 0.02091 D41 0.00039 -0.00001 0.00000 0.00154 0.00154 0.00193 D42 -3.13760 0.00001 0.00000 0.00470 0.00470 -3.13289 D43 -0.01396 -0.00000 0.00000 0.00035 0.00035 -0.01362 D44 3.13255 -0.00000 0.00000 -0.00187 -0.00187 3.13068 D45 3.13479 0.00001 0.00000 0.00318 0.00318 3.13796 D46 -0.00188 0.00001 0.00000 0.00096 0.00096 -0.00093 D47 0.00640 -0.00001 0.00000 -0.00001 -0.00001 0.00640 D48 -3.09187 -0.00000 0.00000 0.00162 0.00162 -3.09025 D49 -3.14020 -0.00001 0.00000 0.00225 0.00225 -3.13795 D50 0.04472 -0.00000 0.00000 0.00388 0.00388 0.04860 D51 0.00430 0.00001 0.00000 0.00045 0.00045 0.00475 D52 3.13514 0.00000 0.00000 -0.00116 -0.00116 3.13398 D53 3.10257 0.00001 0.00000 -0.00117 -0.00117 3.10140 D54 -0.04977 0.00000 0.00000 -0.00278 -0.00278 -0.05256 D55 -1.62865 -0.00003 0.00000 -0.00044 -0.00045 -1.62910 D56 1.55773 -0.00003 0.00000 0.00122 0.00120 1.55893 D57 -0.00773 -0.00000 0.00000 -0.00125 -0.00125 -0.00898 D58 3.13031 -0.00001 0.00000 -0.00436 -0.00436 3.12595 D59 -3.13875 0.00000 0.00000 0.00034 0.00034 -3.13841 D60 -0.00070 -0.00001 0.00000 -0.00277 -0.00277 -0.00347 D61 0.01300 -0.00002 0.00000 0.00382 0.00381 0.01682 D62 -3.14061 0.00000 0.00000 -0.00212 -0.00213 3.14044 D63 -3.13286 -0.00001 0.00000 -0.00039 -0.00039 -3.13325 D64 -0.00329 0.00000 0.00000 -0.00633 -0.00634 -0.00963 D65 -1.45123 0.00007 0.00000 -0.00130 -0.00133 -1.45256 D66 1.99482 0.00002 0.00000 0.01093 0.01093 2.00575 D67 -1.16841 0.00004 0.00000 0.01486 0.01486 -1.15355 D68 -0.02261 0.00002 0.00000 0.00885 0.00886 -0.01376 D69 3.11935 0.00004 0.00000 0.00901 0.00902 3.12837 D70 3.13979 -0.00001 0.00000 0.00509 0.00509 -3.13831 D71 -0.00143 0.00001 0.00000 0.00525 0.00525 0.00382 D72 -3.13147 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0.00000 0.00084 0.00084 1.46304 D91 1.14550 -0.00001 0.00000 0.01224 0.01225 1.15774 D92 -2.02503 -0.00000 0.00000 0.01786 0.01787 -2.00716 D93 -0.02307 0.00001 0.00000 -0.00008 -0.00008 -0.02315 D94 3.12497 0.00002 0.00000 0.00178 0.00177 3.12675 D95 -3.13646 0.00000 0.00000 -0.00559 -0.00559 3.14113 D96 0.01158 0.00001 0.00000 -0.00374 -0.00373 0.00784 D97 -3.11212 -0.00002 0.00000 -0.00068 -0.00069 -3.11281 D98 0.02924 -0.00001 0.00000 -0.00402 -0.00403 0.02521 D99 0.00168 -0.00001 0.00000 0.00466 0.00466 0.00634 D100 -3.14014 0.00000 0.00000 0.00132 0.00132 -3.13882 D101 -0.01663 -0.00000 0.00000 0.00100 0.00100 -0.01563 D102 3.13152 -0.00001 0.00000 -0.00016 -0.00017 3.13135 D103 3.13132 0.00001 0.00000 0.00282 0.00282 3.13415 D104 -0.00371 -0.00000 0.00000 0.00166 0.00166 -0.00205 D105 -3.09107 -0.00002 0.00000 0.00234 0.00233 -3.08874 D106 0.00786 -0.00001 0.00000 0.00092 0.00092 0.00877 D107 0.04385 -0.00002 0.00000 0.00352 0.00351 0.04736 D108 -3.14041 0.00000 0.00000 0.00210 0.00210 -3.13831 D109 3.10432 0.00002 0.00000 -0.00153 -0.00153 3.10279 D110 -0.04517 0.00002 0.00000 0.00100 0.00100 -0.04417 D111 0.00540 0.00001 0.00000 0.00001 0.00001 0.00541 D112 3.13910 -0.00000 0.00000 0.00254 0.00253 -3.14155 D113 -0.01023 0.00000 0.00000 -0.00287 -0.00287 -0.01310 D114 3.13159 -0.00001 0.00000 0.00042 0.00041 3.13200 D115 3.13912 0.00001 0.00000 -0.00535 -0.00535 3.13377 D116 -0.00225 -0.00000 0.00000 -0.00206 -0.00207 -0.00432 D117 0.01486 0.00001 0.00000 -0.00096 -0.00096 0.01390 D118 -3.13479 -0.00001 0.00000 -0.00141 -0.00141 -3.13620 D119 -3.13192 0.00002 0.00000 0.00122 0.00122 -3.13070 D120 0.00161 -0.00001 0.00000 0.00077 0.00077 0.00238 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.278854 0.001800 NO RMS Displacement 0.028516 0.001200 NO Predicted change in Energy=-2.134999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.498297 -2.304806 -0.559439 2 16 0 4.236313 -1.432320 1.357390 3 6 0 3.720427 0.212442 0.924882 4 6 0 2.421131 0.636663 1.194236 5 9 0 1.542656 -0.194143 1.766491 6 6 0 2.009227 1.921913 0.877108 7 9 0 0.748147 2.275756 1.150526 8 6 0 2.878950 2.828356 0.273967 9 16 0 2.378849 4.503825 -0.038832 10 16 0 1.458568 4.335390 -1.943912 11 6 0 -0.181030 3.817949 -1.489629 12 6 0 -1.048985 4.657946 -0.790958 13 9 0 -0.651028 5.884377 -0.430655 14 6 0 -2.324284 4.244955 -0.446241 15 6 0 -2.791519 2.977649 -0.800721 16 6 0 -1.927212 2.140125 -1.506546 17 6 0 -0.645023 2.549630 -1.840191 18 9 0 0.147880 1.698797 -2.502031 19 9 0 -2.321093 0.911413 -1.863787 20 9 0 -3.108382 5.088369 0.234744 21 6 0 4.180951 2.401910 0.002834 22 6 0 4.595384 1.124449 0.330486 23 9 0 5.854474 0.760691 0.049155 24 9 0 5.057740 3.234156 -0.574533 25 16 0 -4.454652 2.474674 -0.426705 26 16 0 -4.196622 1.499268 1.441369 27 6 0 -3.683252 -0.121610 0.916686 28 6 0 -2.403620 -0.592065 1.215473 29 9 0 -1.541251 0.177860 1.887507 30 6 0 -1.999575 -1.859629 0.824527 31 9 0 -0.759413 -2.260629 1.131459 32 6 0 -2.853916 -2.702565 0.112447 33 16 0 -2.355840 -4.348219 -0.338149 34 16 0 -1.425592 -4.012757 -2.214262 35 6 0 0.211338 -3.532274 -1.710741 36 6 0 1.073875 -4.426772 -1.076553 37 9 0 0.668908 -5.674415 -0.808173 38 6 0 2.352376 -4.048323 -0.704076 39 6 0 2.829053 -2.762851 -0.967288 40 6 0 1.969542 -1.869512 -1.608717 41 6 0 0.683170 -2.244000 -1.966656 42 9 0 -0.102975 -1.344776 -2.569545 43 9 0 2.374626 -0.624035 -1.885647 44 9 0 3.130819 -4.945434 -0.088284 45 6 0 -4.134052 -2.231035 -0.184503 46 6 0 -4.541903 -0.970307 0.216701 47 9 0 -5.781770 -0.568770 -0.088161 48 9 0 -4.996222 -2.996039 -0.863726 49 17 0 2.787810 2.669130 4.123160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122287 0.000000 3 C 3.024042 1.777201 0.000000 4 C 4.005275 2.757208 1.393085 0.000000 5 F 4.312848 2.992696 2.369874 1.337696 0.000000 6 C 5.111192 4.054807 2.419251 1.386399 2.342303 7 F 6.161911 5.095088 3.625276 2.342523 2.666657 8 C 5.446668 4.601043 2.823965 2.420746 3.626128 9 S 7.149863 6.374749 4.598320 4.059211 5.101893 10 S 7.432961 7.202842 5.508601 4.945208 5.855837 11 C 7.762053 7.428577 5.835315 4.908661 5.447044 12 C 8.905383 8.345125 6.741951 5.670399 6.066293 13 F 9.674443 8.978712 7.288206 6.294199 6.825548 14 C 9.458318 8.861488 7.394570 6.183033 6.289276 15 C 9.005773 8.572963 7.282137 6.052420 5.952807 16 C 7.870298 7.678121 6.443884 5.335046 5.310515 17 C 7.187462 7.064552 5.671440 4.718951 5.032135 18 F 6.223232 6.435395 5.168759 4.467458 4.873284 19 F 7.651762 7.672590 6.690680 5.649397 5.415693 20 F 10.637261 9.885558 8.419239 7.163367 7.203009 21 C 4.750793 4.066842 2.419922 2.762698 4.100070 22 C 3.544176 2.778584 1.396643 2.389849 3.622146 23 F 3.406886 3.023114 2.370997 3.621386 4.738430 24 F 5.567163 5.116938 3.628691 4.102099 5.439617 25 S 10.149696 9.694352 8.589319 7.299460 6.921011 26 S 9.699269 8.928362 8.037559 6.678309 5.992717 27 C 8.595524 8.039384 7.411216 6.157557 5.295049 28 C 7.329410 6.694392 6.183497 4.978799 4.004380 29 F 6.973328 6.021125 5.349121 4.048653 3.108619 30 C 6.658519 6.273184 6.084568 5.090265 4.025983 31 F 5.523097 5.068967 5.121301 4.302802 3.158030 32 C 7.393556 7.309908 7.237355 6.336152 5.325212 33 S 7.155675 7.404985 7.701681 7.072248 6.073230 34 S 6.383416 7.174436 7.361254 6.930530 6.264081 35 C 4.605452 5.479385 5.769152 5.540948 5.000666 36 C 4.061627 4.989172 5.703708 5.710512 5.120332 37 F 5.106893 5.950749 6.853491 6.849061 6.117656 38 C 2.768709 3.826531 4.762267 5.055433 4.649091 39 C 1.778348 3.025694 3.636925 4.049108 3.965680 40 C 2.772195 3.758614 3.717426 3.787002 3.792244 41 C 4.066835 4.932842 4.860044 4.616272 4.344768 42 F 5.112131 5.853025 5.408729 4.946034 4.778416 43 F 3.015592 3.825767 3.226445 3.328243 3.770290 44 F 3.010797 3.956522 5.289407 5.771336 5.342023 45 C 8.640803 8.548591 8.300251 7.286634 6.338795 46 C 9.171068 8.864068 8.376546 7.212611 6.326621 47 F 10.436268 10.158608 9.587925 8.389588 7.564873 48 F 9.524509 9.623839 9.459041 8.511689 7.584563 49 Cl 7.042197 5.154564 4.139333 3.583849 3.911858 6 7 8 9 10 6 C 0.000000 7 F 1.338015 0.000000 8 C 1.393497 2.369397 0.000000 9 S 2.764387 3.006335 1.776272 0.000000 10 S 3.753165 3.784486 3.034407 2.122408 0.000000 11 C 3.740805 3.195645 3.667839 3.021294 1.778314 12 C 4.429558 3.560038 4.462078 3.512761 2.778699 13 F 4.948568 4.180905 4.721918 3.352552 3.023194 14 C 5.091866 3.983371 5.440505 4.727838 4.069541 15 C 5.193924 4.102348 5.773340 5.444482 4.605820 16 C 4.607057 3.773060 5.171372 5.126736 4.058816 17 C 3.850037 3.310638 4.118949 4.025863 2.761303 18 F 3.864320 3.746248 4.054727 4.348879 2.996835 19 F 5.223532 4.513065 5.940127 6.190746 5.100575 20 F 6.052190 4.860274 6.399792 5.525055 5.115716 21 C 2.389798 3.621775 1.396630 2.768999 3.865169 22 C 2.760970 4.098684 2.419223 4.058277 5.032161 23 F 4.101203 5.439027 3.630361 5.108695 6.006228 24 F 3.622523 4.739931 2.373131 3.012556 4.005241 25 S 6.617190 5.440252 7.375483 7.138951 6.382033 26 S 6.245765 5.013807 7.293354 7.379375 7.175297 27 C 6.048295 5.043743 7.223426 7.684838 7.381475 28 C 5.089970 4.261720 6.363274 7.100238 7.012704 29 F 4.082709 3.191497 5.400630 6.147514 6.400291 30 C 5.511199 4.975707 6.788248 7.772357 7.615856 31 F 5.022322 4.780366 6.314328 7.548252 7.608207 32 C 6.754306 6.231865 7.967617 8.907118 8.506405 33 S 7.735968 7.465114 8.903984 10.043184 9.619420 34 S 7.521626 7.456028 8.457021 9.578019 8.836460 35 C 6.299009 6.496786 7.177244 8.489539 7.969321 36 C 6.708015 7.070351 7.597307 9.084899 8.813386 37 F 7.895620 8.188285 8.851691 10.349510 10.104932 38 C 6.185597 6.782852 6.965814 8.578024 8.521897 39 C 5.101070 5.848322 5.727547 7.339570 7.295001 40 C 4.533850 5.127229 5.142128 6.576586 6.234922 41 C 5.215386 5.490833 5.964112 7.219763 6.624963 42 F 5.197313 5.260379 5.864509 6.838866 5.924029 43 F 3.774676 4.502507 4.103325 5.450293 5.043655 44 F 7.024984 7.704373 7.786300 9.479262 9.611111 45 C 7.490919 6.777119 8.659667 9.370029 8.802889 46 C 7.191549 6.276431 8.336796 8.827696 8.296042 47 F 8.236193 7.229488 9.310192 9.608816 8.939636 48 F 8.734590 8.052752 9.860845 10.550833 9.827561 49 Cl 3.420728 3.626502 3.853562 4.566786 6.430604 11 12 13 14 15 11 C 0.000000 12 C 1.395379 0.000000 13 F 2.369061 1.338776 0.000000 14 C 2.421680 1.384116 2.342590 0.000000 15 C 2.827605 2.420727 3.628735 1.396435 0.000000 16 C 2.421679 2.760937 4.099464 2.390026 1.395228 17 C 1.395284 2.389366 3.620409 2.763538 2.423043 18 F 2.371486 3.621715 4.737925 4.101316 3.629047 19 F 3.628748 4.099479 5.438138 3.622423 2.370810 20 F 3.627233 2.340608 2.667390 1.337870 2.372284 21 C 4.822809 5.750829 5.971894 6.776176 7.042195 22 C 5.777707 6.752936 7.124682 7.630378 7.699371 23 F 6.938442 7.971959 8.294814 8.903796 8.966068 24 F 5.350039 6.274241 6.295586 7.452009 7.856705 25 S 4.604133 4.061763 5.108193 2.769972 1.777325 26 S 5.485618 4.986797 5.941791 3.821978 3.030989 27 C 5.794483 5.718353 6.861602 4.771923 3.653776 28 C 5.630782 5.781299 6.908373 5.115110 4.118053 29 F 5.148348 5.242868 6.223399 4.754028 4.077813 30 C 6.395101 6.781755 7.960131 6.243896 5.164094 31 F 6.644828 7.186531 8.294159 6.874633 5.941577 32 C 7.226898 7.632236 8.881623 6.990041 5.753485 33 S 8.528892 9.111746 10.374052 8.593912 7.353375 34 S 7.962034 8.794812 10.086351 8.492548 7.261517 35 C 7.364008 8.337513 9.542306 8.277296 7.226644 36 C 8.349900 9.333820 10.474362 9.335075 8.357200 37 F 9.554672 10.474213 11.640035 10.367454 9.318413 38 C 8.301414 9.347509 10.380449 9.524499 8.708230 39 C 7.255368 8.374873 9.336674 8.714225 8.035664 40 C 6.081640 7.237951 8.269099 7.561415 6.842187 41 C 6.141793 7.212454 8.379135 7.311839 6.379536 42 F 5.275039 6.331743 7.558827 6.378693 5.388911 43 F 5.139983 6.388958 7.323320 6.917999 6.390481 44 F 9.472538 10.497115 11.476253 10.693434 9.917504 45 C 7.343020 7.572548 8.834701 6.729206 5.414102 46 C 6.697475 6.700230 7.908518 5.705812 4.436817 47 F 7.250911 7.086024 8.251359 5.937540 4.693233 48 F 8.367094 8.612169 9.895961 7.729524 6.367860 49 Cl 6.452689 6.544077 6.549859 7.035350 7.447731 16 17 18 19 20 16 C 0.000000 17 C 1.386731 0.000000 18 F 2.343452 1.338150 0.000000 19 F 1.338841 2.343826 2.668924 0.000000 20 F 3.622070 4.101059 5.438968 4.740318 0.000000 21 C 6.297334 5.168036 4.799414 6.926935 7.772080 22 C 6.852047 5.848492 5.304085 7.259330 8.664286 23 F 8.054668 7.000957 6.320902 8.397735 9.954699 24 F 7.131276 5.881494 5.493569 7.842479 8.413001 25 S 2.768742 4.064090 5.108058 3.010160 3.013529 26 S 3.775065 4.948307 5.870682 3.845418 3.939778 27 C 3.751156 4.895582 5.447851 3.263992 5.285773 28 C 3.886028 4.722287 5.057473 3.427696 5.807396 29 F 3.939422 4.508242 4.943121 3.901085 5.413005 30 C 4.630029 5.327016 5.323527 3.874156 7.060593 31 F 5.262078 5.655297 5.449998 4.633811 7.767208 32 C 5.189563 6.023085 5.934497 4.153341 7.796047 33 S 6.606624 7.263838 6.893286 5.476542 9.483866 34 S 6.213731 6.619225 5.931313 5.017192 9.573918 35 C 6.065575 6.143262 5.290961 5.116931 9.440388 36 C 7.232949 7.225506 6.357047 6.375089 10.476100 37 F 8.264055 8.392044 7.583197 7.309416 11.453956 38 C 7.566751 7.335403 6.412630 6.912686 10.685523 39 C 6.852155 6.407310 5.426824 6.389674 9.916636 40 C 5.592166 5.139878 4.104788 5.119390 8.808845 41 C 5.123119 4.975840 4.014824 4.358074 8.543165 42 F 4.074597 3.999021 3.054639 3.241686 7.634255 43 F 5.127389 4.380925 3.276259 4.940431 8.197011 44 F 8.820447 8.573339 7.672672 8.196244 11.819863 45 C 5.071980 6.145680 6.256953 3.997724 7.402799 46 C 4.413726 5.639719 6.042324 3.577890 6.225983 47 F 4.920116 6.259408 6.791861 4.161740 6.265341 48 F 6.017659 7.116239 7.154531 4.839899 8.374260 49 Cl 7.362396 6.881873 7.197494 8.064366 7.465760 21 22 23 24 25 21 C 0.000000 22 C 1.382395 0.000000 23 F 2.344445 1.340438 0.000000 24 F 1.339680 2.341729 2.672415 0.000000 25 S 8.646585 9.181481 10.461465 9.543807 0.000000 26 S 8.547975 8.869832 10.173902 9.628961 2.123133 27 C 8.309571 8.392384 9.617654 9.481025 3.023317 28 C 7.334232 7.260557 8.449045 8.574146 4.038362 29 F 6.421992 6.401456 7.643034 7.677841 4.372509 30 C 7.552138 7.255500 8.315849 8.815310 5.136065 31 F 6.886237 6.385465 7.351412 8.181829 6.205301 32 C 8.692354 8.377687 9.371989 9.915184 5.445809 33 S 9.402666 8.872242 9.677820 10.607046 7.138958 34 S 8.803226 8.313771 8.994900 9.861037 7.379521 35 C 7.342254 6.713534 7.305598 8.400187 7.713859 36 C 7.579570 6.722860 7.143606 8.649452 8.866615 37 F 8.844162 7.933367 8.308772 9.933734 9.633485 38 C 6.741581 5.732275 5.996554 7.769831 9.431969 39 C 5.426188 4.462650 4.754121 6.409788 8.987561 40 C 5.072718 4.429374 4.975861 6.054248 7.844703 41 C 6.139857 5.650552 6.311421 7.147381 7.143847 42 F 6.245543 6.048292 6.839720 7.181898 6.173900 43 F 3.998189 3.591686 4.215479 4.878909 7.639996 44 F 7.422569 6.258099 6.324321 8.417550 10.616586 45 C 9.520428 9.366299 10.429557 10.700910 4.722832 46 C 9.354451 9.375018 10.540828 10.509838 3.505635 47 F 10.396587 10.522718 11.712749 11.497555 3.337425 48 F 10.682195 10.507306 11.518853 11.831361 5.514797 49 Cl 4.357676 4.476353 5.444638 5.247871 8.555252 26 27 28 29 30 26 S 0.000000 27 C 1.779350 0.000000 28 C 2.763975 1.395729 0.000000 29 F 2.999359 2.370727 1.337197 0.000000 30 C 4.060751 2.421564 1.386654 2.343363 0.000000 31 F 5.103653 3.629100 2.344052 2.670039 1.339033 32 C 4.606982 2.827707 2.423559 3.629156 1.395527 33 S 6.383437 4.604439 4.065060 5.109060 2.769805 34 S 7.171099 5.480957 4.941736 5.865080 3.768243 35 C 7.394749 5.805500 4.903627 5.457476 3.756788 36 C 8.320818 6.718458 5.661389 6.068539 4.432879 37 F 8.955197 7.262925 6.274221 6.811800 4.933467 38 C 8.846924 7.380701 6.184649 6.303749 5.105534 39 C 8.563141 7.275687 6.071048 5.991426 5.228963 40 C 7.659848 6.433265 5.360267 5.361061 4.655605 41 C 7.031291 5.646578 4.731079 5.066362 3.890445 42 F 6.397965 5.144737 4.492872 4.924669 3.921974 43 F 7.665425 6.693533 5.696455 5.496709 5.292009 44 F 9.877520 8.408972 7.161119 7.209725 6.056101 45 C 4.069709 2.421881 2.764154 4.101051 2.389995 46 C 2.778098 1.395545 2.390160 3.621297 2.761119 47 F 3.021413 2.369271 3.621036 4.737375 4.099307 48 F 5.114744 3.627134 4.101676 5.438727 3.622364 49 Cl 7.572507 7.742374 6.785350 5.472233 7.369511 31 32 33 34 35 31 F 0.000000 32 C 2.370787 0.000000 33 S 3.011039 1.777440 0.000000 34 S 3.835049 3.028249 2.120777 0.000000 35 C 3.261524 3.661723 3.023272 1.778746 0.000000 36 C 3.595613 4.451309 3.509181 2.777252 1.395095 37 F 4.178063 4.699971 3.335988 3.020782 2.369128 38 C 4.030914 5.439048 4.731927 4.068780 2.421513 39 C 4.187368 5.784945 5.458234 4.606432 2.827926 40 C 3.886995 5.188653 5.144634 4.060434 2.422079 41 C 3.417549 4.128429 4.039226 2.763456 1.395624 42 F 3.868737 4.074843 4.367516 2.998944 2.370967 43 F 4.647964 5.970788 6.216236 5.102263 3.628810 44 F 4.881583 6.394357 5.524719 5.113761 3.626673 45 C 3.622267 1.396163 2.769136 3.824947 4.785921 46 C 4.099871 2.420926 4.061652 4.987733 5.733411 47 F 5.438192 3.628450 5.107223 5.946229 6.879859 48 F 4.740479 2.372450 3.012680 3.950577 5.303175 49 Cl 6.770199 8.761848 9.777709 10.127354 8.895505 36 37 38 39 40 36 C 0.000000 37 F 1.338895 0.000000 38 C 1.384387 2.342878 0.000000 39 C 2.420996 3.628877 1.396045 0.000000 40 C 2.761340 4.099977 2.390012 1.395795 0.000000 41 C 2.389440 3.620778 2.763320 2.423377 1.386764 42 F 3.621146 4.737511 4.100962 3.629732 2.343900 43 F 4.099682 5.438452 3.622479 2.371586 1.338654 44 F 2.340236 2.666582 1.337902 2.372210 3.622372 45 C 5.721846 5.942580 6.756200 7.027120 6.277973 46 C 6.719867 7.094473 7.606122 7.677632 6.821996 47 F 7.928490 8.258164 8.868538 8.929340 8.005426 48 F 6.240061 6.266616 7.425273 7.829433 7.095487 49 Cl 8.962500 9.920813 8.283477 7.444513 7.356850 41 42 43 44 45 41 C 0.000000 42 F 1.337948 0.000000 43 F 2.343474 2.669399 0.000000 44 F 4.100855 5.438641 4.740973 0.000000 45 C 5.136328 4.766913 6.916591 7.756003 0.000000 46 C 5.804371 5.254281 7.237274 8.646694 1.384464 47 F 6.937621 6.245651 8.352293 9.929221 2.342515 48 F 5.834167 5.438782 7.810258 8.393465 1.337877 49 Cl 8.102729 8.322282 6.864504 8.708358 9.512084 46 47 48 49 46 C 0.000000 47 F 1.338448 0.000000 48 F 2.340367 2.666500 0.000000 49 Cl 9.068110 10.082506 10.842247 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.852533 4.677007 -0.444253 2 16 0 -2.385158 3.769290 1.398697 3 6 0 -2.943620 2.172765 0.853103 4 6 0 -2.214845 1.027270 1.165214 5 9 0 -1.078347 1.117671 1.864950 6 6 0 -2.646571 -0.226380 0.760150 7 9 0 -1.905010 -1.293116 1.080224 8 6 0 -3.819309 -0.380587 0.023441 9 16 0 -4.421628 -1.995242 -0.406956 10 16 0 -3.396115 -2.372084 -2.226552 11 6 0 -1.843262 -2.994877 -1.623910 12 6 0 -1.752532 -4.213434 -0.950137 13 9 0 -2.854034 -4.941269 -0.728173 14 6 0 -0.537343 -4.689319 -0.489022 15 6 0 0.642842 -3.972451 -0.697096 16 6 0 0.554210 -2.757867 -1.377970 17 6 0 -0.665409 -2.275333 -1.828205 18 9 0 -0.694633 -1.095878 -2.459614 19 9 0 1.653595 -2.025816 -1.596945 20 9 0 -0.512493 -5.858108 0.161525 21 6 0 -4.548649 0.768386 -0.290409 22 6 0 -4.124793 2.017153 0.124250 23 9 0 -4.857880 3.090691 -0.202667 24 9 0 -5.684169 0.675973 -0.995249 25 16 0 2.213753 -4.618617 -0.174037 26 16 0 2.411826 -3.752556 1.754278 27 6 0 3.058962 -2.145990 1.346547 28 6 0 2.313772 -0.994383 1.604526 29 9 0 1.095460 -1.086410 2.147980 30 6 0 2.815778 0.262971 1.304756 31 9 0 2.058056 1.335378 1.567069 32 6 0 4.076796 0.418543 0.727586 33 16 0 4.743251 2.032745 0.396700 34 16 0 4.007894 2.404525 -1.557456 35 6 0 2.378375 3.024311 -1.204653 36 6 0 2.184175 4.240039 -0.548464 37 9 0 3.237606 4.960256 -0.143234 38 6 0 0.911718 4.722281 -0.293862 39 6 0 -0.221596 4.016580 -0.701939 40 6 0 -0.028289 2.803864 -1.365413 41 6 0 1.246365 2.313182 -1.605422 42 9 0 1.374540 1.140022 -2.235794 43 9 0 -1.079578 2.085692 -1.778952 44 9 0 0.786911 5.888608 0.349634 45 6 0 4.821529 -0.734278 0.471368 46 6 0 4.325606 -1.988945 0.782192 47 9 0 5.082550 -3.061657 0.521870 48 9 0 6.037430 -0.645762 -0.079690 49 17 0 -4.057889 -0.434033 3.869240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0514950 0.0490657 0.0307340 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9794.0775220212 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9793.9016785540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.95D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999944 -0.001742 -0.001970 0.010231 Ang= -1.21 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 80000688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 5158. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 5130 4855. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 5158. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-14 for 4699 4605. Error on total polarization charges = 0.03213 SCF Done: E(RB3LYP) = -6158.91721410 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000303166 0.000302986 -0.000182793 2 16 0.000399368 -0.000074285 0.000376728 3 6 0.000206985 0.000004134 0.000075830 4 6 -0.000725278 0.000748182 -0.000798170 5 9 0.000171651 0.000211455 0.000233497 6 6 -0.000036916 -0.000638960 0.000027016 7 9 0.000407313 0.000010063 -0.000128217 8 6 -0.000827802 -0.000368762 0.000242688 9 16 0.000337704 0.000119118 -0.000105373 10 16 0.000126203 0.000060460 0.000197643 11 6 0.000025816 -0.000508600 -0.000097298 12 6 0.000013321 0.000171154 0.000079869 13 9 -0.000047559 0.000027944 -0.000075649 14 6 0.000070597 -0.000187157 0.000017782 15 6 -0.000175370 -0.000044302 0.000062190 16 6 0.000251905 0.000081989 0.000061856 17 6 -0.000004402 -0.000028306 -0.000027584 18 9 -0.000194271 0.000293485 0.000017724 19 9 -0.000029648 -0.000091146 -0.000029919 20 9 -0.000052998 0.000117671 -0.000032643 21 6 0.000082818 0.000964872 0.000295323 22 6 -0.000014587 -0.000993676 -0.000106240 23 9 -0.000223234 0.000226905 0.000062626 24 9 0.000112074 -0.000199655 -0.000097816 25 16 -0.000054929 0.000001193 0.000175608 26 16 0.000217723 -0.000202262 -0.000219020 27 6 -0.000126859 0.000257308 0.000103852 28 6 -0.000237877 0.000276430 0.000055358 29 9 0.000078194 -0.000040849 -0.000229460 30 6 0.000321174 -0.000241724 -0.000085184 31 9 -0.000353078 0.000079182 -0.000032906 32 6 0.000133760 -0.000117495 0.000066880 33 16 -0.000256951 -0.000098459 0.000274973 34 16 0.000231153 0.000357932 -0.000102633 35 6 -0.000287264 0.000183957 0.000037446 36 6 0.000410819 -0.000205953 0.000244177 37 9 0.000053723 0.000061239 -0.000102785 38 6 -0.000337706 -0.000007200 -0.000045250 39 6 0.000229944 0.000193585 -0.000021488 40 6 0.000176083 -0.000466195 -0.000005354 41 6 -0.000187966 -0.000173379 -0.000352681 42 9 0.000184040 -0.000148303 0.000110619 43 9 -0.000013308 0.000201932 -0.000037486 44 9 0.000077642 -0.000094096 0.000030639 45 6 -0.000022198 0.000467489 0.000028004 46 6 0.000264322 -0.000461914 -0.000050820 47 9 -0.000171339 0.000093935 -0.000071316 48 9 -0.000076631 -0.000113245 -0.000086539 49 17 0.000177010 -0.000008678 0.000246296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993676 RMS 0.000259365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711233 RMS 0.000173932 Search for a local minimum. Step number 28 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 6.37D-05 DEPred=-2.13D-05 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.19D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00320 0.00726 0.00976 0.01281 Eigenvalues --- 0.01443 0.01579 0.01593 0.01700 0.01780 Eigenvalues --- 0.01804 0.01974 0.02031 0.02091 0.02139 Eigenvalues --- 0.02164 0.02203 0.02240 0.02258 0.02297 Eigenvalues --- 0.02330 0.02337 0.02339 0.02364 0.02390 Eigenvalues --- 0.02394 0.02403 0.02422 0.02429 0.02441 Eigenvalues --- 0.02446 0.02471 0.02481 0.02517 0.02536 Eigenvalues --- 0.02580 0.02711 0.02767 0.02903 0.03032 Eigenvalues --- 0.03068 0.03484 0.04889 0.05079 0.09436 Eigenvalues --- 0.10436 0.11880 0.13191 0.13688 0.17223 Eigenvalues --- 0.17997 0.20081 0.21945 0.24094 0.24294 Eigenvalues --- 0.24774 0.24942 0.24972 0.24983 0.24989 Eigenvalues --- 0.24994 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25007 0.25022 0.25026 Eigenvalues --- 0.25047 0.25060 0.25104 0.25157 0.25236 Eigenvalues --- 0.25330 0.25408 0.25910 0.26010 0.26314 Eigenvalues --- 0.26791 0.27482 0.27764 0.28343 0.28721 Eigenvalues --- 0.29059 0.29182 0.29636 0.29906 0.30032 Eigenvalues --- 0.30128 0.30574 0.31049 0.33262 0.33545 Eigenvalues --- 0.42890 0.43427 0.43569 0.44070 0.44678 Eigenvalues --- 0.44817 0.45264 0.45366 0.46889 0.47344 Eigenvalues --- 0.47806 0.48241 0.48389 0.49205 0.49343 Eigenvalues --- 0.49492 0.50050 0.50198 0.50308 0.50460 Eigenvalues --- 0.50836 0.51012 0.52156 0.53054 0.53862 Eigenvalues --- 0.54069 0.54622 0.54808 0.54975 0.55574 Eigenvalues --- 0.56292 0.56487 0.56885 0.56968 0.57027 Eigenvalues --- 0.57211 0.57677 0.58269 0.59525 0.60383 Eigenvalues --- 0.61589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.25367741D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31607 0.00000 0.68393 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02171046 RMS(Int)= 0.00020324 Iteration 2 RMS(Cart)= 0.00054069 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01054 0.00020 0.00141 0.00000 0.00141 4.01196 R2 3.36059 -0.00012 -0.00130 0.00000 -0.00130 3.35929 R3 3.35842 0.00008 0.00013 0.00000 0.00013 3.35856 R4 2.63255 0.00037 0.00092 0.00000 0.00092 2.63347 R5 2.63927 -0.00040 -0.00079 0.00000 -0.00079 2.63848 R6 2.52788 -0.00015 -0.00011 0.00000 -0.00011 2.52777 R7 2.61991 -0.00071 -0.00117 0.00000 -0.00117 2.61874 R8 2.52848 -0.00041 -0.00035 0.00000 -0.00035 2.52813 R9 2.63333 -0.00029 -0.00017 0.00000 -0.00017 2.63316 R10 6.46424 0.00027 0.05383 0.00000 0.05383 6.51807 R11 3.35667 -0.00007 -0.00003 0.00000 -0.00003 3.35664 R12 2.63925 0.00002 -0.00031 0.00000 -0.00031 2.63894 R13 4.01077 -0.00004 -0.00087 0.00000 -0.00087 4.00990 R14 3.36053 0.00013 0.00033 0.00000 0.00033 3.36085 R15 2.63688 0.00010 0.00038 0.00000 0.00038 2.63726 R16 2.63670 -0.00019 -0.00032 0.00000 -0.00032 2.63639 R17 2.52992 -0.00001 -0.00012 0.00000 -0.00012 2.52980 R18 2.61560 0.00007 0.00006 0.00000 0.00006 2.61566 R19 2.63888 0.00005 0.00007 0.00000 0.00007 2.63894 R20 2.52821 0.00009 0.00023 0.00000 0.00023 2.52844 R21 2.63660 0.00003 0.00005 0.00000 0.00005 2.63665 R22 3.35866 -0.00004 0.00000 0.00000 -0.00000 3.35866 R23 2.62054 -0.00011 -0.00011 0.00000 -0.00011 2.62043 R24 2.53004 0.00010 0.00042 0.00000 0.00042 2.53047 R25 2.52874 -0.00031 -0.00032 0.00000 -0.00032 2.52841 R26 2.61235 0.00031 0.00091 0.00000 0.00092 2.61326 R27 2.53163 -0.00000 -0.00023 0.00000 -0.00023 2.53140 R28 2.53306 -0.00028 -0.00051 0.00000 -0.00051 2.53255 R29 4.01214 -0.00025 -0.00102 0.00000 -0.00102 4.01112 R30 3.36248 -0.00021 -0.00140 0.00000 -0.00140 3.36108 R31 2.63755 -0.00015 -0.00031 0.00000 -0.00031 2.63724 R32 2.63720 0.00012 0.00025 0.00000 0.00025 2.63745 R33 2.52694 -0.00008 -0.00009 0.00000 -0.00009 2.52684 R34 2.62040 0.00011 0.00021 0.00000 0.00021 2.62060 R35 2.53041 -0.00036 -0.00068 0.00000 -0.00068 2.52972 R36 2.63716 -0.00017 -0.00034 0.00000 -0.00034 2.63682 R37 3.35888 -0.00001 -0.00021 0.00000 -0.00021 3.35866 R38 2.63836 0.00013 0.00039 0.00000 0.00039 2.63875 R39 4.00769 0.00027 0.00079 0.00000 0.00079 4.00848 R40 3.36134 -0.00003 -0.00067 0.00000 -0.00066 3.36068 R41 2.63635 0.00037 0.00100 0.00000 0.00100 2.63735 R42 2.63735 -0.00029 -0.00071 0.00000 -0.00071 2.63664 R43 2.53015 -0.00009 -0.00009 0.00000 -0.00009 2.53006 R44 2.61611 -0.00006 -0.00066 0.00000 -0.00066 2.61545 R45 2.63814 0.00020 0.00073 0.00000 0.00073 2.63888 R46 2.52827 0.00012 0.00028 0.00000 0.00028 2.52855 R47 2.63767 -0.00024 -0.00069 0.00000 -0.00069 2.63698 R48 2.62060 -0.00002 0.00036 0.00000 0.00036 2.62097 R49 2.52969 0.00019 0.00028 0.00000 0.00028 2.52997 R50 2.52835 -0.00026 -0.00007 0.00000 -0.00007 2.52828 R51 2.61626 -0.00018 -0.00046 0.00000 -0.00046 2.61580 R52 2.52822 0.00015 0.00031 0.00000 0.00031 2.52853 R53 2.52930 0.00020 0.00039 0.00000 0.00039 2.52969 A1 1.76925 0.00062 0.00002 0.00000 0.00002 1.76928 A2 1.76858 -0.00002 -0.00202 0.00000 -0.00202 1.76656 A3 2.10077 0.00056 0.00205 0.00000 0.00206 2.10283 A4 2.12476 -0.00040 -0.00143 0.00000 -0.00143 2.12333 A5 2.05752 -0.00016 -0.00071 0.00000 -0.00072 2.05680 A6 2.10143 -0.00003 -0.00061 0.00000 -0.00060 2.10083 A7 2.11201 0.00012 0.00039 0.00000 0.00039 2.11240 A8 2.06975 -0.00009 0.00017 0.00000 0.00018 2.06993 A9 2.06967 0.00009 0.00063 0.00000 0.00063 2.07030 A10 2.11367 0.00013 0.00027 0.00000 0.00027 2.11394 A11 1.48852 -0.00019 -0.01594 0.00000 -0.01594 1.47258 A12 2.09979 -0.00022 -0.00086 0.00000 -0.00086 2.09894 A13 1.53363 0.00019 0.01815 0.00000 0.01815 1.55178 A14 1.69771 -0.00010 -0.00687 0.00000 -0.00687 1.69084 A15 2.11071 0.00039 0.00175 0.00000 0.00175 2.11246 A16 2.05697 0.00001 -0.00010 0.00000 -0.00010 2.05688 A17 2.11331 -0.00040 -0.00158 0.00000 -0.00158 2.11173 A18 1.77756 -0.00021 -0.00173 0.00000 -0.00173 1.77582 A19 1.76560 0.00071 0.00173 0.00000 0.00173 1.76732 A20 2.12498 0.00003 -0.00028 0.00000 -0.00027 2.12471 A21 2.10240 0.00001 0.00046 0.00000 0.00046 2.10286 A22 2.05574 -0.00003 -0.00026 0.00000 -0.00026 2.05548 A23 2.09592 0.00005 0.00004 0.00000 0.00004 2.09596 A24 2.11554 -0.00006 -0.00002 0.00000 -0.00002 2.11552 A25 2.07168 0.00002 -0.00000 0.00000 -0.00000 2.07168 A26 2.11280 0.00005 0.00031 0.00000 0.00031 2.11311 A27 2.06993 -0.00008 -0.00032 0.00000 -0.00032 2.06961 A28 2.10045 0.00003 0.00001 0.00000 0.00001 2.10045 A29 2.05547 -0.00009 -0.00056 0.00000 -0.00056 2.05490 A30 2.11356 0.00002 0.00034 0.00000 0.00034 2.11390 A31 2.11327 0.00007 0.00030 0.00000 0.00030 2.11357 A32 2.11440 0.00002 0.00039 0.00000 0.00039 2.11480 A33 2.09860 -0.00001 0.00006 0.00000 0.00006 2.09866 A34 2.07012 -0.00000 -0.00044 0.00000 -0.00044 2.06968 A35 2.11234 0.00012 0.00014 0.00000 0.00014 2.11247 A36 2.10040 -0.00013 -0.00008 0.00000 -0.00008 2.10032 A37 2.07043 0.00001 -0.00004 0.00000 -0.00004 2.07039 A38 2.11254 -0.00015 -0.00029 0.00000 -0.00029 2.11225 A39 2.09915 0.00035 0.00134 0.00000 0.00134 2.10049 A40 2.07146 -0.00020 -0.00103 0.00000 -0.00103 2.07043 A41 2.11354 0.00005 0.00047 0.00000 0.00047 2.11401 A42 2.09505 0.00016 0.00073 0.00000 0.00073 2.09578 A43 2.07445 -0.00021 -0.00114 0.00000 -0.00114 2.07331 A44 1.77363 -0.00025 -0.00191 0.00000 -0.00191 1.77172 A45 1.76615 0.00040 0.00092 0.00000 0.00093 1.76708 A46 2.10417 -0.00017 -0.00084 0.00000 -0.00085 2.10332 A47 2.12277 0.00026 0.00111 0.00000 0.00111 2.12388 A48 2.05611 -0.00009 -0.00030 0.00000 -0.00030 2.05581 A49 2.09992 0.00009 0.00051 0.00000 0.00051 2.10043 A50 2.11170 0.00006 0.00022 0.00000 0.00023 2.11192 A51 2.07157 -0.00015 -0.00073 0.00000 -0.00073 2.07083 A52 2.07030 -0.00001 -0.00013 0.00000 -0.00013 2.07017 A53 2.11487 0.00003 -0.00001 0.00000 -0.00001 2.11486 A54 2.09794 -0.00002 0.00016 0.00000 0.00016 2.09810 A55 2.11419 -0.00004 -0.00014 0.00000 -0.00014 2.11405 A56 2.05539 -0.00008 -0.00012 0.00000 -0.00012 2.05527 A57 2.11263 0.00011 0.00020 0.00000 0.00020 2.11283 A58 1.77290 -0.00010 0.00017 0.00000 0.00017 1.77306 A59 1.76804 0.00037 0.00278 0.00000 0.00278 1.77082 A60 2.12287 0.00046 0.00257 0.00000 0.00257 2.12545 A61 2.10431 -0.00035 -0.00229 0.00000 -0.00229 2.10202 A62 2.05577 -0.00012 -0.00037 0.00000 -0.00037 2.05540 A63 2.09624 0.00001 -0.00040 0.00000 -0.00040 2.09584 A64 2.11532 -0.00004 -0.00004 0.00000 -0.00004 2.11528 A65 2.07161 0.00003 0.00044 0.00000 0.00044 2.07205 A66 2.11335 0.00004 0.00038 0.00000 0.00038 2.11373 A67 2.06902 -0.00003 0.00012 0.00000 0.00012 2.06915 A68 2.10080 -0.00001 -0.00051 0.00000 -0.00051 2.10029 A69 2.11114 0.00023 0.00219 0.00000 0.00218 2.11332 A70 2.11595 -0.00011 -0.00155 0.00000 -0.00155 2.11440 A71 2.05524 -0.00012 -0.00059 0.00000 -0.00059 2.05465 A72 2.11412 0.00012 0.00041 0.00000 0.00041 2.11453 A73 2.09925 0.00003 0.00032 0.00000 0.00032 2.09957 A74 2.06980 -0.00015 -0.00074 0.00000 -0.00074 2.06906 A75 2.11244 0.00011 0.00021 0.00000 0.00021 2.11266 A76 2.09946 -0.00001 0.00032 0.00000 0.00032 2.09978 A77 2.07128 -0.00010 -0.00053 0.00000 -0.00053 2.07075 A78 2.11300 0.00004 -0.00000 0.00000 -0.00000 2.11299 A79 2.10104 -0.00006 -0.00025 0.00000 -0.00025 2.10079 A80 2.06915 0.00002 0.00025 0.00000 0.00025 2.06940 A81 2.11518 0.00004 0.00022 0.00000 0.00022 2.11540 A82 2.09643 -0.00006 -0.00047 0.00000 -0.00047 2.09596 A83 2.07154 0.00002 0.00025 0.00000 0.00025 2.07179 D1 -1.43656 -0.00005 -0.00022 0.00000 -0.00022 -1.43678 D2 -1.64781 0.00040 0.02148 0.00000 0.02148 -1.62633 D3 1.53940 0.00044 0.02039 0.00000 0.02039 1.55979 D4 1.95312 0.00018 0.01162 0.00000 0.01162 1.96474 D5 -1.20709 0.00006 0.00683 0.00000 0.00684 -1.20026 D6 -0.01420 0.00008 0.00121 0.00000 0.00121 -0.01299 D7 3.12801 -0.00021 -0.00763 0.00000 -0.00762 3.12039 D8 -3.13788 0.00020 0.00583 0.00000 0.00583 -3.13205 D9 0.00433 -0.00009 -0.00301 0.00000 -0.00301 0.00132 D10 -3.13848 0.00025 0.00805 0.00000 0.00805 -3.13043 D11 0.02129 0.00009 0.00380 0.00000 0.00380 0.02509 D12 -0.01507 0.00015 0.00342 0.00000 0.00342 -0.01165 D13 -3.13848 -0.00002 -0.00083 0.00000 -0.00083 -3.13931 D14 3.13524 0.00014 0.00762 0.00000 0.00762 -3.14033 D15 0.00489 0.00001 0.00194 0.00000 0.00194 0.00683 D16 -1.66465 0.00025 0.01952 0.00000 0.01951 -1.64514 D17 -0.00575 -0.00014 -0.00106 0.00000 -0.00106 -0.00681 D18 -3.13610 -0.00027 -0.00674 0.00000 -0.00674 3.14035 D19 1.47755 -0.00003 0.01083 0.00000 0.01083 1.48838 D20 -3.07488 0.00009 -0.00225 0.00000 -0.00225 -3.07713 D21 -0.00350 0.00002 -0.00115 0.00000 -0.00114 -0.00464 D22 0.07814 -0.00004 -0.00803 0.00000 -0.00803 0.07012 D23 -3.13366 -0.00012 -0.00692 0.00000 -0.00692 -3.14058 D24 -1.52386 -0.00018 -0.02504 0.00000 -0.02504 -1.54890 D25 1.54752 -0.00025 -0.02393 0.00000 -0.02393 1.52359 D26 -1.52400 -0.00031 -0.00736 0.00000 -0.00736 -1.53135 D27 1.69008 -0.00025 -0.00857 0.00000 -0.00856 1.68152 D28 -0.00723 0.00004 0.00156 0.00000 0.00156 -0.00567 D29 -3.14021 -0.00006 -0.00157 0.00000 -0.00156 3.14141 D30 3.06404 -0.00000 0.00280 0.00000 0.00280 3.06685 D31 -0.06893 -0.00010 -0.00032 0.00000 -0.00032 -0.06925 D32 1.46688 -0.00039 -0.00124 0.00000 -0.00124 1.46564 D33 1.16494 -0.00004 0.00103 0.00000 0.00104 1.16598 D34 -1.98936 -0.00015 -0.00424 0.00000 -0.00424 -1.99359 D35 -0.01327 0.00001 -0.00217 0.00000 -0.00217 -0.01544 D36 3.13845 -0.00006 -0.00396 0.00000 -0.00396 3.13449 D37 3.14070 0.00011 0.00296 0.00000 0.00296 -3.13953 D38 0.00923 0.00005 0.00117 0.00000 0.00117 0.01041 D39 -3.12745 0.00005 0.00355 0.00000 0.00355 -3.12390 D40 0.02091 -0.00003 0.00180 0.00000 0.00180 0.02271 D41 0.00193 -0.00006 -0.00151 0.00000 -0.00152 0.00041 D42 -3.13289 -0.00014 -0.00327 0.00000 -0.00327 -3.13616 D43 -0.01362 -0.00002 -0.00034 0.00000 -0.00034 -0.01395 D44 3.13068 0.00006 0.00108 0.00000 0.00108 3.13176 D45 3.13796 -0.00009 -0.00209 0.00000 -0.00209 3.13587 D46 -0.00093 -0.00000 -0.00068 0.00000 -0.00068 -0.00161 D47 0.00640 0.00000 -0.00020 0.00000 -0.00020 0.00620 D48 -3.09025 0.00004 -0.00214 0.00000 -0.00214 -3.09239 D49 -3.13795 -0.00008 -0.00164 0.00000 -0.00164 -3.13958 D50 0.04860 -0.00005 -0.00358 0.00000 -0.00358 0.04502 D51 0.00475 -0.00001 -0.00014 0.00000 -0.00014 0.00461 D52 3.13398 0.00004 0.00093 0.00000 0.00093 3.13491 D53 3.10140 -0.00005 0.00180 0.00000 0.00180 3.10320 D54 -0.05256 0.00000 0.00287 0.00000 0.00287 -0.04968 D55 -1.62910 -0.00014 -0.00034 0.00000 -0.00034 -1.62943 D56 1.55893 -0.00009 -0.00233 0.00000 -0.00232 1.55661 D57 -0.00898 0.00004 0.00102 0.00000 0.00103 -0.00796 D58 3.12595 0.00012 0.00275 0.00000 0.00275 3.12870 D59 -3.13841 -0.00002 -0.00003 0.00000 -0.00003 -3.13844 D60 -0.00347 0.00006 0.00169 0.00000 0.00169 -0.00178 D61 0.01682 -0.00012 -0.00276 0.00000 -0.00276 0.01405 D62 3.14044 0.00004 0.00145 0.00000 0.00145 -3.14129 D63 -3.13325 -0.00002 0.00032 0.00000 0.00032 -3.13294 D64 -0.00963 0.00014 0.00453 0.00000 0.00453 -0.00510 D65 -1.45256 -0.00024 0.00231 0.00000 0.00233 -1.45024 D66 2.00575 0.00002 -0.01053 0.00000 -0.01053 1.99522 D67 -1.15355 -0.00006 -0.01303 0.00000 -0.01303 -1.16657 D68 -0.01376 -0.00019 -0.00628 0.00000 -0.00628 -0.02004 D69 3.12837 -0.00020 -0.00652 0.00000 -0.00652 3.12185 D70 -3.13831 -0.00012 -0.00390 0.00000 -0.00390 3.14098 D71 0.00382 -0.00014 -0.00414 0.00000 -0.00414 -0.00031 D72 -3.13891 0.00014 0.00522 0.00000 0.00522 -3.13370 D73 0.01131 0.00011 0.00492 0.00000 0.00492 0.01623 D74 -0.01456 0.00007 0.00278 0.00000 0.00278 -0.01177 D75 3.13567 0.00004 0.00248 0.00000 0.00248 3.13815 D76 3.13684 0.00011 0.00322 0.00000 0.00322 3.14007 D77 0.00782 0.00007 0.00203 0.00000 0.00203 0.00986 D78 -0.00422 0.00009 0.00299 0.00000 0.00299 -0.00123 D79 -3.13324 0.00006 0.00180 0.00000 0.00180 -3.13144 D80 -3.10337 0.00006 0.00280 0.00000 0.00280 -3.10057 D81 -0.00867 0.00006 0.00150 0.00000 0.00150 -0.00717 D82 0.05099 0.00003 0.00159 0.00000 0.00159 0.05258 D83 -3.13749 0.00003 0.00030 0.00000 0.00030 -3.13720 D84 -1.55116 0.00022 0.01205 0.00000 0.01205 -1.53910 D85 1.63887 0.00022 0.01340 0.00000 0.01340 1.65227 D86 -0.00205 -0.00013 -0.00286 0.00000 -0.00286 -0.00491 D87 -3.14058 -0.00002 -0.00110 0.00000 -0.00110 3.14150 D88 3.09269 -0.00014 -0.00416 0.00000 -0.00416 3.08853 D89 -0.04584 -0.00002 -0.00241 0.00000 -0.00241 -0.04825 D90 1.46304 0.00020 0.00061 0.00000 0.00061 1.46365 D91 1.15774 0.00011 -0.01187 0.00000 -0.01187 1.14587 D92 -2.00716 0.00003 -0.01612 0.00000 -0.01613 -2.02329 D93 -0.02315 0.00004 0.00038 0.00000 0.00038 -0.02277 D94 3.12675 0.00001 -0.00100 0.00000 -0.00100 3.12574 D95 3.14113 0.00012 0.00456 0.00000 0.00456 -3.13749 D96 0.00784 0.00009 0.00318 0.00000 0.00317 0.01102 D97 -3.11281 -0.00007 0.00027 0.00000 0.00028 -3.11254 D98 0.02521 0.00002 0.00288 0.00000 0.00288 0.02809 D99 0.00634 -0.00014 -0.00378 0.00000 -0.00378 0.00256 D100 -3.13882 -0.00005 -0.00117 0.00000 -0.00117 -3.13999 D101 -0.01563 0.00003 -0.00101 0.00000 -0.00101 -0.01664 D102 3.13135 -0.00000 -0.00006 0.00000 -0.00006 3.13130 D103 3.13415 0.00000 -0.00237 0.00000 -0.00237 3.13178 D104 -0.00205 -0.00003 -0.00142 0.00000 -0.00142 -0.00347 D105 -3.08874 -0.00006 -0.00167 0.00000 -0.00167 -3.09041 D106 0.00877 -0.00010 -0.00065 0.00000 -0.00065 0.00813 D107 0.04736 -0.00003 -0.00264 0.00000 -0.00264 0.04472 D108 -3.13831 -0.00007 -0.00161 0.00000 -0.00161 -3.13992 D109 3.10279 0.00002 0.00117 0.00000 0.00117 3.10396 D110 -0.04417 -0.00000 -0.00058 0.00000 -0.00058 -0.04475 D111 0.00541 0.00005 0.00004 0.00000 0.00004 0.00545 D112 -3.14155 0.00003 -0.00170 0.00000 -0.00170 3.13993 D113 -0.01310 0.00007 0.00223 0.00000 0.00223 -0.01088 D114 3.13200 -0.00002 -0.00034 0.00000 -0.00034 3.13166 D115 3.13377 0.00009 0.00394 0.00000 0.00394 3.13771 D116 -0.00432 0.00000 0.00138 0.00000 0.00138 -0.00294 D117 0.01390 0.00007 0.00072 0.00000 0.00072 0.01462 D118 -3.13620 0.00010 0.00101 0.00000 0.00101 -3.13519 D119 -3.13070 -0.00004 -0.00101 0.00000 -0.00101 -3.13171 D120 0.00238 -0.00001 -0.00072 0.00000 -0.00072 0.00167 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.206644 0.001800 NO RMS Displacement 0.022172 0.001200 NO Predicted change in Energy=-5.945266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.502605 -2.301119 -0.560556 2 16 0 4.238165 -1.431043 1.357860 3 6 0 3.716016 0.211350 0.923574 4 6 0 2.419366 0.638213 1.203809 5 9 0 1.546966 -0.189018 1.790222 6 6 0 2.007785 1.924394 0.892809 7 9 0 0.752545 2.283673 1.184494 8 6 0 2.873598 2.829886 0.282857 9 16 0 2.375785 4.506633 -0.026649 10 16 0 1.454718 4.339318 -1.930931 11 6 0 -0.185395 3.820811 -1.479050 12 6 0 -1.054640 4.660531 -0.781250 13 9 0 -0.656730 5.886043 -0.418008 14 6 0 -2.331914 4.248734 -0.442335 15 6 0 -2.800459 2.983358 -0.802077 16 6 0 -1.934894 2.146750 -1.507497 17 6 0 -0.650964 2.554966 -1.835744 18 9 0 0.141393 1.705911 -2.500172 19 9 0 -2.329690 0.919919 -1.870975 20 9 0 -3.117326 5.092473 0.236966 21 6 0 4.172222 2.401422 -0.000176 22 6 0 4.586479 1.121790 0.321214 23 9 0 5.842855 0.757737 0.029608 24 9 0 5.045974 3.230703 -0.586062 25 16 0 -4.464792 2.480943 -0.432671 26 16 0 -4.206970 1.498797 1.431282 27 6 0 -3.690398 -0.118897 0.902447 28 6 0 -2.405974 -0.582115 1.191050 29 9 0 -1.539714 0.194939 1.849645 30 6 0 -2.000283 -1.850461 0.803975 31 9 0 -0.756875 -2.245265 1.104153 32 6 0 -2.857127 -2.700555 0.103870 33 16 0 -2.357876 -4.348193 -0.337638 34 16 0 -1.418450 -4.021178 -2.211143 35 6 0 0.217700 -3.540151 -1.706850 36 6 0 1.075817 -4.426153 -1.053853 37 9 0 0.666637 -5.668295 -0.767195 38 6 0 2.353590 -4.044703 -0.683248 39 6 0 2.835630 -2.765345 -0.967694 40 6 0 1.981563 -1.882088 -1.629245 41 6 0 0.695572 -2.259424 -1.986306 42 9 0 -0.084691 -1.368573 -2.608860 43 9 0 2.390102 -0.642097 -1.925746 44 9 0 3.127573 -4.933013 -0.049025 45 6 0 -4.140992 -2.234644 -0.186748 46 6 0 -4.550648 -0.973994 0.212020 47 9 0 -5.794381 -0.578122 -0.085315 48 9 0 -5.005335 -3.006469 -0.855739 49 17 0 2.897161 2.632024 4.149392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123035 0.000000 3 C 3.022229 1.777273 0.000000 4 C 4.011550 2.759271 1.393572 0.000000 5 F 4.326999 2.995348 2.369842 1.337637 0.000000 6 C 5.117749 4.055838 2.419404 1.385778 2.341840 7 F 6.174825 5.096931 3.625570 2.342265 2.666873 8 C 5.449057 4.601433 2.824343 2.420311 3.625725 9 S 7.152196 6.375054 4.598760 4.059630 5.102656 10 S 7.433905 7.201443 5.504706 4.945232 5.861853 11 C 7.765243 7.429529 5.832822 4.910340 5.456001 12 C 8.910457 8.348463 6.742462 5.673466 6.074451 13 F 9.678258 8.980726 7.288545 6.295425 6.829269 14 C 9.467059 8.869413 7.398894 6.190340 6.302671 15 C 9.017692 8.584549 7.288782 6.063816 5.973616 16 C 7.881727 7.688792 6.448927 5.346629 5.334240 17 C 7.194925 7.070428 5.672468 4.726495 5.050542 18 F 6.232060 6.442703 5.170462 4.477568 4.896312 19 F 7.666325 7.686944 6.697920 5.664555 5.446335 20 F 10.647281 9.895247 8.425637 7.171484 7.215427 21 C 4.747322 4.066496 2.420300 2.762424 4.099740 22 C 3.535656 2.777213 1.396225 2.389393 3.621442 23 F 3.391337 3.021596 2.370898 3.621230 4.738224 24 F 5.558503 5.115004 3.628262 4.101672 5.439143 25 S 10.163595 9.708300 8.597445 7.312000 6.943427 26 S 9.708937 8.939219 8.042946 6.685856 6.007107 27 C 8.603939 8.049300 7.413803 6.163867 5.312537 28 C 7.331545 6.700230 6.178988 4.977275 4.017371 29 F 6.967711 6.022421 5.336720 4.035829 3.111037 30 C 6.659774 6.277016 6.077947 5.087894 4.039313 31 F 5.516929 5.067322 5.106302 4.291023 3.163309 32 C 7.400451 7.316237 7.235836 6.340238 5.342999 33 S 7.162849 7.408929 7.698848 7.075475 6.088868 34 S 6.382941 7.172438 7.355508 6.935463 6.284112 35 C 4.605388 5.477674 5.764643 5.547792 5.022604 36 C 4.062263 4.978703 5.690985 5.705257 5.124847 37 F 5.108348 5.935148 6.835762 6.835858 6.110469 38 C 2.770090 3.814310 4.748902 5.049258 4.651344 39 C 1.777659 3.025833 3.634927 4.058683 3.988009 40 C 2.770078 3.770740 3.729302 3.817038 3.840327 41 C 4.065464 4.941621 4.867772 4.641615 4.390172 42 F 5.109645 5.867355 5.423986 4.983366 4.837931 43 F 3.013099 3.849654 3.256539 3.381444 3.837261 44 F 3.013178 3.934023 5.268462 5.754104 5.327911 45 C 8.651931 8.558145 8.303510 7.295564 6.359706 46 C 9.182566 8.874969 8.381473 7.222462 6.347268 47 F 10.450956 10.171637 9.596290 8.402794 7.587122 48 F 9.538636 9.634536 9.464792 8.523593 7.607351 49 Cl 7.006922 5.108762 4.115347 3.588876 3.917523 6 7 8 9 10 6 C 0.000000 7 F 1.337830 0.000000 8 C 1.393409 2.368577 0.000000 9 S 2.765643 3.007212 1.776258 0.000000 10 S 3.756494 3.797972 3.031908 2.121946 0.000000 11 C 3.745951 3.215119 3.666563 3.023155 1.778487 12 C 4.434791 3.574846 4.462582 3.515811 2.778817 13 F 4.951014 4.187020 4.721707 3.354412 3.023161 14 C 5.100799 4.002740 5.443931 4.733047 4.069730 15 C 5.207039 4.130359 5.778889 5.451162 4.606459 16 C 4.621215 3.806296 5.176257 5.132632 4.059078 17 C 3.861550 3.341448 4.121479 4.030266 2.761678 18 F 3.878592 3.779428 4.058757 4.353719 2.997280 19 F 5.240340 4.549274 5.946526 6.197383 5.100747 20 F 6.060827 4.874738 6.404106 5.530549 5.115722 21 C 2.389511 3.620980 1.396465 2.767634 3.855916 22 C 2.760535 4.098081 2.419302 4.057750 5.023203 23 F 4.100484 5.438151 3.629659 5.106658 5.993929 24 F 3.622719 4.739753 2.373793 3.011785 3.991844 25 S 6.630301 5.465779 7.381443 7.145751 6.382705 26 S 6.252540 5.027298 7.295554 7.382770 7.171313 27 C 6.053464 5.058818 7.222551 7.684876 7.374003 28 C 5.084565 4.264860 6.351412 7.088255 6.990866 29 F 4.060949 3.171702 5.373555 6.119013 6.358872 30 C 5.506544 4.981357 6.777309 7.762252 7.598032 31 F 5.007401 4.774524 6.293807 7.528638 7.580211 32 C 6.758695 6.248201 7.966117 8.907523 8.502484 33 S 7.740694 7.481528 8.903828 10.045507 9.620151 34 S 7.531496 7.482962 8.460425 9.586021 8.844857 35 C 6.310617 6.524021 7.182624 8.498891 7.979126 36 C 6.707273 7.080711 7.594005 9.085138 8.817387 37 F 7.886902 8.188423 8.842644 10.344020 10.105823 38 C 6.183337 6.789709 6.961590 8.576535 8.523877 39 C 5.112773 5.870582 5.733405 7.347019 7.301437 40 C 4.566262 5.175053 5.162805 6.598445 6.250958 41 C 5.245525 5.540482 5.982806 7.241747 6.642496 42 F 5.242497 5.331922 5.894112 6.873122 5.950578 43 F 3.831096 4.573326 4.143230 5.487822 5.068477 44 F 7.011777 7.696940 7.774140 9.469562 9.608129 45 C 7.501366 6.800162 8.664551 9.377570 8.807446 46 C 7.202581 6.299362 8.342298 8.835707 8.299876 47 F 8.251855 7.257033 9.321154 9.623398 8.951924 48 F 8.749554 8.080925 9.871019 10.564802 9.841184 49 Cl 3.449212 3.675778 3.871666 4.607093 6.478104 11 12 13 14 15 11 C 0.000000 12 C 1.395580 0.000000 13 F 2.369209 1.338715 0.000000 14 C 2.421867 1.384148 2.342565 0.000000 15 C 2.828105 2.420997 3.628865 1.396469 0.000000 16 C 2.421577 2.760684 4.099146 2.389672 1.395254 17 C 1.395116 2.389209 3.620232 2.763337 2.423287 18 F 2.371135 3.621460 4.737712 4.100962 3.629035 19 F 3.628605 4.099443 5.438041 3.622434 2.371065 20 F 3.627404 2.340515 2.667073 1.337991 2.372421 21 C 4.815658 5.747499 5.969585 6.775828 7.042725 22 C 5.770307 6.749840 7.122906 7.630527 7.700265 23 F 6.928078 7.966475 8.291229 8.901496 8.963926 24 F 5.339745 6.268971 6.292845 7.449179 7.853302 25 S 4.604714 4.062172 5.108449 2.770261 1.777325 26 S 5.480405 4.982874 5.939024 3.819480 3.028215 27 C 5.786006 5.711828 6.856096 4.767612 3.649847 28 C 5.607687 5.762066 6.891008 5.100053 4.103751 29 F 5.105031 5.205614 6.189554 4.723771 4.049246 30 C 6.377252 6.767584 7.946815 6.234055 5.156112 31 F 6.617915 7.164734 8.273159 6.858891 5.928612 32 C 7.223019 7.630071 8.879402 6.990481 5.755938 33 S 8.529661 9.113305 10.374967 8.597604 7.359567 34 S 7.972024 8.806192 10.096959 8.506148 7.277290 35 C 7.375509 8.350256 9.553998 8.292543 7.244590 36 C 8.353674 9.337076 10.476040 9.340250 8.365989 37 F 9.553838 10.471277 11.635117 10.365535 9.320573 38 C 8.303376 9.349157 10.380370 9.528540 8.716191 39 C 7.263988 8.385261 9.345868 8.727933 8.052361 40 C 6.102567 7.262472 8.292861 7.589587 6.872010 41 C 6.164630 7.238866 8.404576 7.342046 6.411817 42 F 5.311903 6.374249 7.599770 6.426351 5.438673 43 F 5.172066 6.426039 7.360235 6.958316 6.430278 44 F 9.468377 10.491099 11.467740 10.689489 9.918548 45 C 7.347470 7.577759 8.839633 6.735895 5.422472 46 C 6.701142 6.704963 7.913257 5.712080 4.444344 47 F 7.263183 7.098799 8.263871 5.951024 4.707596 48 F 8.380459 8.625336 9.908519 7.743130 6.382977 49 Cl 6.526463 6.636475 6.639271 7.144293 7.556676 16 17 18 19 20 16 C 0.000000 17 C 1.386673 0.000000 18 F 2.343227 1.337980 0.000000 19 F 1.339065 2.343660 2.668319 0.000000 20 F 3.621959 4.100977 5.438749 4.740675 0.000000 21 C 6.295533 5.162946 4.793881 6.926009 7.774028 22 C 6.850039 5.842711 5.297188 7.258088 8.667297 23 F 8.048940 6.991370 6.309159 8.392199 9.955791 24 F 7.124361 5.871408 5.481215 7.835250 8.413265 25 S 2.768992 4.064403 5.108050 3.010677 3.013995 26 S 3.770755 4.943089 5.865790 3.842419 3.940586 27 C 3.744701 4.887269 5.439703 3.259224 5.284852 28 C 3.866624 4.699236 5.034805 3.411440 5.798038 29 F 3.903350 4.465613 4.902048 3.872038 5.392164 30 C 4.617886 5.310044 5.305841 3.865084 7.055042 31 F 5.243876 5.629958 5.423083 4.619905 7.756684 32 C 5.190702 6.020778 5.932041 4.157648 7.798507 33 S 6.613000 7.267151 6.897469 5.486796 9.488579 34 S 6.229379 6.631412 5.942743 5.035922 9.588434 35 C 6.083934 6.158056 5.306256 5.138907 9.456375 36 C 7.243841 7.233889 6.369238 6.391061 10.481074 37 F 8.269881 8.396421 7.593287 7.321262 11.450801 38 C 7.576580 7.342426 6.423752 6.927574 10.689514 39 C 6.868622 6.419935 5.440545 6.409182 9.931475 40 C 5.620053 5.163361 4.125346 5.147483 8.838887 41 C 5.153928 5.001418 4.036713 4.390186 8.575053 42 F 4.122347 4.038877 3.084701 3.289633 7.683796 43 F 5.163157 4.413320 3.301484 4.971854 8.239805 44 F 8.824894 8.575520 7.681192 8.207194 11.814861 45 C 5.080143 6.151410 6.262485 4.008578 7.410403 46 C 4.420176 5.643973 6.045918 3.585865 6.233543 47 F 4.933880 6.271761 6.803070 4.175739 6.279024 48 F 6.033910 7.130955 7.169344 4.858632 8.387577 49 Cl 7.455511 6.958231 7.257317 8.154514 7.585179 21 22 23 24 25 21 C 0.000000 22 C 1.382880 0.000000 23 F 2.343843 1.340168 0.000000 24 F 1.339557 2.341324 2.670137 0.000000 25 S 8.648201 9.183743 10.460914 9.541506 0.000000 26 S 8.548371 8.871253 10.174126 9.627364 2.122594 27 C 8.305873 8.389507 9.613181 9.474159 3.023474 28 C 7.320736 7.249435 8.437258 8.557292 4.032062 29 F 6.396610 6.381646 7.624409 7.649825 4.357850 30 C 7.538234 7.242428 8.301636 8.797737 5.134604 31 F 6.863471 6.364078 7.330014 8.155741 6.200606 32 C 8.686354 8.370475 9.362425 9.905294 5.451641 33 S 9.397519 8.864473 9.667336 10.598037 7.147393 34 S 8.797373 8.301935 8.976946 9.849845 7.397347 35 C 7.338478 6.703206 7.288998 8.391237 7.733230 36 C 7.570583 6.707849 7.125395 8.637617 8.876497 37 F 8.831635 7.915495 8.289875 9.919858 9.636055 38 C 6.732498 5.717289 5.978843 7.758216 9.441248 39 C 5.423841 4.453828 4.738157 6.401864 9.005884 40 C 5.079498 4.428675 4.962867 6.051403 7.875489 41 C 6.144533 5.647691 6.297753 7.143401 7.177340 42 F 6.256149 6.050378 6.827775 7.181141 6.224134 43 F 4.018305 3.603359 4.207665 4.883338 7.679337 44 F 7.408617 6.239081 6.305837 8.403269 10.618754 45 C 9.520369 9.364423 10.424891 10.697187 4.733084 46 C 9.355582 9.375038 10.538362 10.507691 3.515621 47 F 10.402793 10.526976 11.714222 11.500922 3.353557 48 F 10.686666 10.508599 11.516784 11.832323 5.530178 49 Cl 4.347168 4.448544 5.400248 5.234533 8.672743 26 27 28 29 30 26 S 0.000000 27 C 1.778608 0.000000 28 C 2.762515 1.395567 0.000000 29 F 2.998220 2.370889 1.337148 0.000000 30 C 4.059619 2.421673 1.386764 2.342906 0.000000 31 F 5.101780 3.628730 2.343746 2.668930 1.338671 32 C 4.606371 2.827901 2.423487 3.628663 1.395346 33 S 6.382439 4.604387 4.064794 5.108194 2.769444 34 S 7.177271 5.484887 4.937335 5.854942 3.760516 35 C 7.403822 5.812628 4.902190 5.448675 3.752165 36 C 8.317979 6.715384 5.651468 6.051925 4.421325 37 F 8.941619 7.250329 6.256588 6.789208 4.914966 38 C 8.845483 7.379443 6.177051 6.288715 5.097327 39 C 8.575325 7.286299 6.074626 5.987012 5.230858 40 C 7.687337 6.456737 5.375358 5.368064 4.666547 41 C 7.059677 5.671286 4.746425 5.072960 3.901353 42 F 6.444977 5.185758 4.521746 4.943676 3.943241 43 F 7.705479 6.726433 5.720171 5.513408 5.309143 44 F 9.866864 8.400342 7.147604 7.189188 6.043563 45 C 4.069515 2.421935 2.763959 4.100782 2.389929 46 C 2.778383 1.395676 2.389916 3.621318 2.760972 47 F 3.022174 2.369242 3.620832 4.737498 4.099373 48 F 5.115201 3.627445 4.101648 5.438625 3.622339 49 Cl 7.690318 7.842585 6.870641 5.560043 7.434342 31 32 33 34 35 31 F 0.000000 32 C 2.370425 0.000000 33 S 3.010693 1.777327 0.000000 34 S 3.818735 3.028716 2.121198 0.000000 35 C 3.244729 3.665814 3.026758 1.778394 0.000000 36 C 3.573797 4.448153 3.508460 2.779334 1.395625 37 F 4.152766 4.688619 3.327892 3.024164 2.369281 38 C 4.013449 5.438554 4.733864 4.069804 2.421643 39 C 4.179608 5.793093 5.465792 4.606569 2.828468 40 C 3.886181 5.204470 5.155643 4.058867 2.422067 41 C 3.414782 4.145493 4.050261 2.761054 1.395249 42 F 3.873871 4.101156 4.382231 2.995564 2.370826 43 F 4.653375 5.990827 6.229008 5.099482 3.628494 44 F 4.862381 6.389357 5.524080 5.115909 3.627093 45 C 3.621986 1.396367 2.769361 3.834333 4.797213 46 C 4.099359 2.420893 4.061477 4.996770 5.744943 47 F 5.437892 3.628770 5.107512 5.960080 6.895515 48 F 4.740255 2.372600 3.012921 3.966421 5.318769 49 Cl 6.812738 8.826918 9.822030 10.165923 8.920248 36 37 38 39 40 36 C 0.000000 37 F 1.338850 0.000000 38 C 1.384036 2.342842 0.000000 39 C 2.421290 3.629304 1.396434 0.000000 40 C 2.761108 4.099698 2.389605 1.395429 0.000000 41 C 2.389303 3.620424 2.763006 2.423504 1.386956 42 F 3.621274 4.737492 4.100593 3.629418 2.343662 43 F 4.099589 5.438313 3.622549 2.371612 1.338804 44 F 2.340147 2.666949 1.338052 2.372333 3.621957 45 C 5.724481 5.936343 6.760356 7.040225 6.300061 46 C 6.721380 7.086281 7.609156 7.691408 6.847239 47 F 7.933791 8.253458 8.874917 8.946487 8.034262 48 F 6.247813 6.266133 7.433805 7.845470 7.118939 49 Cl 8.955943 9.901684 8.260058 7.437738 7.389734 41 42 43 44 45 41 C 0.000000 42 F 1.337909 0.000000 43 F 2.343255 2.668148 0.000000 44 F 4.100703 5.438440 4.741087 0.000000 45 C 5.160560 4.803153 6.943739 7.754496 0.000000 46 C 5.831620 5.296964 7.270090 8.642746 1.384222 47 F 6.968504 6.292348 8.389103 9.928125 2.342659 48 F 5.859744 5.474383 7.837580 8.396818 1.338041 49 Cl 8.149849 8.400606 6.919846 8.655032 9.592818 46 47 48 49 46 C 0.000000 47 F 1.338654 0.000000 48 F 2.340471 2.667025 0.000000 49 Cl 9.163849 10.187280 10.922151 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.015132 4.607495 -0.461145 2 16 0 -2.517913 3.686059 1.384240 3 6 0 -3.013070 2.068462 0.839355 4 6 0 -2.251003 0.948404 1.166108 5 9 0 -1.128649 1.079462 1.881941 6 6 0 -2.639738 -0.320914 0.768491 7 9 0 -1.872619 -1.362413 1.109952 8 6 0 -3.800083 -0.518139 0.022642 9 16 0 -4.348304 -2.153188 -0.402987 10 16 0 -3.305703 -2.499505 -2.218393 11 6 0 -1.732664 -3.066691 -1.612701 12 6 0 -1.600579 -4.280588 -0.936941 13 9 0 -2.676725 -5.044829 -0.713330 14 6 0 -0.369464 -4.715418 -0.477438 15 6 0 0.786406 -3.960943 -0.689240 16 6 0 0.656275 -2.751476 -1.372606 17 6 0 -0.579240 -2.310180 -1.821632 18 9 0 -0.647654 -1.135343 -2.458238 19 9 0 1.730715 -1.984322 -1.596541 20 9 0 -0.305115 -5.882361 0.173962 21 6 0 -4.562497 0.604472 -0.306880 22 6 0 -4.180863 1.869748 0.100291 23 9 0 -4.946109 2.915763 -0.240737 24 9 0 -5.687196 0.472543 -1.022465 25 16 0 2.378344 -4.552665 -0.165331 26 16 0 2.545932 -3.671063 1.758232 27 6 0 3.134523 -2.044526 1.344247 28 6 0 2.342487 -0.921386 1.586826 29 9 0 1.120762 -1.057193 2.113050 30 6 0 2.800467 0.353373 1.289578 31 9 0 2.000103 1.396748 1.540228 32 6 0 4.061838 0.554982 0.728075 33 16 0 4.672500 2.192490 0.404726 34 16 0 3.927285 2.547054 -1.549351 35 6 0 2.276705 3.110188 -1.201282 36 6 0 2.035620 4.309718 -0.529885 37 9 0 3.060777 5.059007 -0.105460 38 6 0 0.745685 4.745618 -0.281661 39 6 0 -0.360046 4.009354 -0.712128 40 6 0 -0.119691 2.814716 -1.392048 41 6 0 1.172985 2.370189 -1.626636 42 9 0 1.345399 1.211775 -2.273436 43 9 0 -1.142016 2.067108 -1.826017 44 9 0 0.575579 5.897882 0.376924 45 6 0 4.852064 -0.569929 0.483212 46 6 0 4.400520 -1.841222 0.793039 47 9 0 5.200215 -2.885746 0.545140 48 9 0 6.070305 -0.436855 -0.053942 49 17 0 -4.118348 -0.473809 3.880950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513866 0.0489295 0.0306640 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9785.7127176915 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9785.5371049087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.92D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999853 0.001339 0.001435 -0.017021 Ang= 1.96 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81057612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 5193. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 5194 5193. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 5193. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2724 1693. Error on total polarization charges = 0.03221 SCF Done: E(RB3LYP) = -6158.91728555 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000056721 0.000097379 0.000003956 2 16 0.000140561 -0.000065705 0.000057198 3 6 0.000095469 0.000036525 0.000034695 4 6 -0.000242697 0.000190309 -0.000230192 5 9 0.000039789 0.000097015 0.000088814 6 6 0.000029922 -0.000136539 -0.000012405 7 9 0.000126394 0.000007705 -0.000007822 8 6 -0.000296864 -0.000094136 0.000112732 9 16 0.000139333 0.000031735 0.000010816 10 16 0.000049559 0.000006352 0.000062217 11 6 0.000002388 -0.000165644 -0.000022486 12 6 0.000044744 0.000018857 0.000032279 13 9 -0.000009958 0.000022756 -0.000026419 14 6 -0.000003201 -0.000061514 0.000023484 15 6 -0.000042518 0.000009929 0.000028683 16 6 0.000073935 0.000002464 -0.000017577 17 6 0.000016364 -0.000055632 -0.000006592 18 9 -0.000085530 0.000115124 0.000001518 19 9 -0.000000073 -0.000001014 -0.000004003 20 9 -0.000008407 0.000028252 -0.000012733 21 6 0.000042735 0.000246356 0.000093261 22 6 -0.000010024 -0.000277944 -0.000043144 23 9 -0.000080376 0.000064008 0.000026171 24 9 0.000023424 -0.000057321 -0.000022096 25 16 -0.000030159 0.000027188 0.000013547 26 16 0.000093887 -0.000054585 -0.000061492 27 6 -0.000028825 0.000034560 0.000020119 28 6 -0.000095984 0.000058277 0.000051537 29 9 -0.000004910 0.000006569 -0.000060066 30 6 0.000074788 -0.000072608 -0.000058790 31 9 -0.000100832 0.000013029 -0.000015365 32 6 0.000027581 -0.000012754 0.000040016 33 16 -0.000079386 -0.000029503 0.000073177 34 16 0.000052771 0.000039077 -0.000037751 35 6 -0.000052437 0.000057866 0.000020081 36 6 0.000066343 -0.000048586 0.000051972 37 9 0.000012654 0.000018087 -0.000024582 38 6 -0.000034415 0.000000699 0.000000711 39 6 0.000009905 0.000042529 -0.000022475 40 6 0.000021739 -0.000131275 -0.000021392 41 6 -0.000041139 0.000022949 -0.000073597 42 9 0.000081542 -0.000030382 0.000024196 43 9 0.000018717 0.000046769 0.000010199 44 9 0.000016127 -0.000020723 0.000005164 45 6 0.000022159 0.000117098 -0.000025725 46 6 0.000062219 -0.000103311 -0.000002304 47 9 -0.000050456 0.000017816 -0.000033408 48 9 -0.000022664 -0.000031169 -0.000026565 49 17 -0.000007471 -0.000026939 -0.000017563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296864 RMS 0.000074081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215155 RMS 0.000052962 Search for a local minimum. Step number 29 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -7.15D-05 DEPred=-5.95D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 8.4090D-02 2.7609D-01 Trust test= 1.20D+00 RLast= 9.20D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00461 0.00794 0.00976 0.01048 Eigenvalues --- 0.01371 0.01521 0.01632 0.01685 0.01712 Eigenvalues --- 0.01873 0.01967 0.02051 0.02094 0.02157 Eigenvalues --- 0.02171 0.02213 0.02271 0.02284 0.02302 Eigenvalues --- 0.02327 0.02333 0.02342 0.02359 0.02385 Eigenvalues --- 0.02393 0.02408 0.02418 0.02424 0.02441 Eigenvalues --- 0.02462 0.02479 0.02484 0.02487 0.02521 Eigenvalues --- 0.02561 0.02681 0.02791 0.02823 0.02892 Eigenvalues --- 0.03062 0.03642 0.04145 0.04669 0.09439 Eigenvalues --- 0.10475 0.11767 0.13192 0.13935 0.16774 Eigenvalues --- 0.17768 0.20860 0.21529 0.24030 0.24536 Eigenvalues --- 0.24789 0.24927 0.24960 0.24980 0.24990 Eigenvalues --- 0.24994 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25012 0.25024 0.25035 Eigenvalues --- 0.25054 0.25101 0.25139 0.25167 0.25263 Eigenvalues --- 0.25299 0.25506 0.25824 0.25906 0.26509 Eigenvalues --- 0.26787 0.27477 0.27589 0.28266 0.28559 Eigenvalues --- 0.29016 0.29163 0.29575 0.29811 0.30025 Eigenvalues --- 0.30138 0.30524 0.30918 0.32176 0.33575 Eigenvalues --- 0.42027 0.43433 0.43608 0.44067 0.44525 Eigenvalues --- 0.44748 0.45268 0.45400 0.46764 0.47222 Eigenvalues --- 0.47530 0.48119 0.48409 0.49143 0.49244 Eigenvalues --- 0.49547 0.49730 0.50129 0.50263 0.50538 Eigenvalues --- 0.50854 0.50942 0.52069 0.52523 0.53241 Eigenvalues --- 0.54064 0.54154 0.54711 0.54886 0.55492 Eigenvalues --- 0.56164 0.56489 0.56716 0.56920 0.57009 Eigenvalues --- 0.57151 0.57277 0.58189 0.58369 0.59841 Eigenvalues --- 0.60579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.94642737D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.15005 0.18093 0.09094 0.64440 0.17201 RFO-DIIS coefs: -0.71732 0.43337 -0.03766 0.38518 -0.00178 Iteration 1 RMS(Cart)= 0.00678494 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00006140 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01196 -0.00001 0.00025 -0.00006 0.00019 4.01214 R2 3.35929 -0.00001 -0.00035 0.00004 -0.00031 3.35898 R3 3.35856 0.00005 0.00009 0.00000 0.00010 3.35866 R4 2.63347 0.00016 0.00030 0.00005 0.00035 2.63382 R5 2.63848 -0.00013 -0.00025 -0.00006 -0.00031 2.63817 R6 2.52777 -0.00005 -0.00004 -0.00002 -0.00006 2.52771 R7 2.61874 -0.00020 -0.00033 -0.00005 -0.00038 2.61837 R8 2.52813 -0.00012 -0.00010 -0.00004 -0.00014 2.52799 R9 2.63316 -0.00016 -0.00005 -0.00009 -0.00015 2.63302 R10 6.51807 -0.00003 0.01760 -0.00043 0.01718 6.53524 R11 3.35664 -0.00009 -0.00010 -0.00008 -0.00018 3.35646 R12 2.63894 0.00000 -0.00011 0.00003 -0.00008 2.63886 R13 4.00990 -0.00002 -0.00023 0.00011 -0.00012 4.00978 R14 3.36085 0.00006 0.00009 0.00002 0.00011 3.36096 R15 2.63726 0.00001 0.00011 -0.00001 0.00011 2.63737 R16 2.63639 -0.00003 -0.00009 -0.00001 -0.00010 2.63629 R17 2.52980 0.00001 -0.00003 0.00000 -0.00003 2.52977 R18 2.61566 0.00004 0.00002 0.00000 0.00002 2.61568 R19 2.63894 -0.00000 0.00002 -0.00001 0.00001 2.63896 R20 2.52844 0.00002 0.00007 0.00000 0.00008 2.52851 R21 2.63665 0.00003 0.00004 0.00003 0.00007 2.63672 R22 3.35866 0.00001 0.00002 -0.00002 0.00000 3.35866 R23 2.62043 -0.00003 -0.00003 -0.00002 -0.00004 2.62039 R24 2.53047 0.00000 0.00010 -0.00001 0.00010 2.53056 R25 2.52841 -0.00013 -0.00012 -0.00004 -0.00015 2.52826 R26 2.61326 0.00006 0.00025 -0.00003 0.00022 2.61348 R27 2.53140 -0.00001 -0.00007 0.00001 -0.00006 2.53134 R28 2.53255 -0.00010 -0.00015 -0.00002 -0.00017 2.53238 R29 4.01112 -0.00004 -0.00039 0.00003 -0.00036 4.01076 R30 3.36108 -0.00005 -0.00042 -0.00005 -0.00048 3.36060 R31 2.63724 -0.00008 -0.00013 -0.00003 -0.00016 2.63708 R32 2.63745 0.00003 0.00009 0.00000 0.00009 2.63754 R33 2.52684 -0.00002 -0.00003 -0.00001 -0.00004 2.52680 R34 2.62060 0.00002 0.00006 -0.00001 0.00005 2.62065 R35 2.52972 -0.00010 -0.00020 -0.00003 -0.00023 2.52949 R36 2.63682 -0.00008 -0.00010 -0.00004 -0.00014 2.63668 R37 3.35866 -0.00001 -0.00006 -0.00004 -0.00010 3.35856 R38 2.63875 0.00003 0.00011 0.00001 0.00012 2.63887 R39 4.00848 0.00009 0.00030 0.00012 0.00042 4.00890 R40 3.36068 0.00004 -0.00017 0.00006 -0.00011 3.36057 R41 2.63735 0.00009 0.00028 0.00002 0.00030 2.63764 R42 2.63664 -0.00000 -0.00016 0.00001 -0.00014 2.63650 R43 2.53006 -0.00002 -0.00003 -0.00002 -0.00005 2.53001 R44 2.61545 0.00000 -0.00018 0.00005 -0.00013 2.61531 R45 2.63888 0.00002 0.00020 -0.00001 0.00019 2.63907 R46 2.52855 0.00002 0.00008 0.00000 0.00008 2.52863 R47 2.63698 -0.00008 -0.00020 -0.00001 -0.00021 2.63677 R48 2.62097 -0.00002 0.00009 -0.00004 0.00005 2.62102 R49 2.52997 0.00005 0.00010 0.00003 0.00013 2.53011 R50 2.52828 -0.00008 -0.00005 -0.00003 -0.00007 2.52821 R51 2.61580 -0.00003 -0.00014 -0.00001 -0.00015 2.61565 R52 2.52853 0.00004 0.00010 0.00001 0.00011 2.52864 R53 2.52969 0.00006 0.00013 0.00002 0.00014 2.52983 A1 1.76928 0.00011 0.00010 0.00019 0.00031 1.76958 A2 1.76656 -0.00002 -0.00058 -0.00022 -0.00079 1.76577 A3 2.10283 0.00019 0.00070 0.00010 0.00081 2.10363 A4 2.12333 -0.00013 -0.00050 -0.00009 -0.00060 2.12273 A5 2.05680 -0.00005 -0.00023 -0.00001 -0.00024 2.05657 A6 2.10083 0.00004 -0.00019 -0.00001 -0.00019 2.10064 A7 2.11240 0.00002 0.00011 -0.00001 0.00010 2.11250 A8 2.06993 -0.00006 0.00003 0.00002 0.00006 2.06998 A9 2.07030 0.00003 0.00018 0.00005 0.00024 2.07054 A10 2.11394 0.00003 0.00007 0.00002 0.00008 2.11402 A11 1.47258 -0.00006 -0.00455 0.00004 -0.00450 1.46808 A12 2.09894 -0.00006 -0.00025 -0.00006 -0.00031 2.09862 A13 1.55178 0.00001 0.00537 0.00017 0.00554 1.55732 A14 1.69084 -0.00000 -0.00214 -0.00022 -0.00236 1.68849 A15 2.11246 0.00009 0.00054 0.00013 0.00068 2.11315 A16 2.05688 0.00003 -0.00002 0.00001 -0.00001 2.05686 A17 2.11173 -0.00012 -0.00050 -0.00014 -0.00064 2.11109 A18 1.77582 -0.00011 -0.00080 -0.00021 -0.00101 1.77481 A19 1.76732 0.00019 0.00049 -0.00000 0.00048 1.76780 A20 2.12471 -0.00005 -0.00014 -0.00010 -0.00024 2.12447 A21 2.10286 0.00006 0.00018 0.00010 0.00029 2.10315 A22 2.05548 -0.00001 -0.00008 -0.00001 -0.00008 2.05540 A23 2.09596 0.00000 0.00001 -0.00000 0.00001 2.09597 A24 2.11552 -0.00000 -0.00001 -0.00000 -0.00001 2.11551 A25 2.07168 -0.00000 0.00000 0.00001 0.00001 2.07168 A26 2.11311 0.00001 0.00010 0.00000 0.00011 2.11321 A27 2.06961 -0.00002 -0.00009 -0.00000 -0.00010 2.06952 A28 2.10045 0.00001 -0.00001 -0.00000 -0.00001 2.10044 A29 2.05490 -0.00003 -0.00017 -0.00000 -0.00017 2.05473 A30 2.11390 0.00001 0.00004 -0.00005 -0.00001 2.11389 A31 2.11357 0.00002 0.00013 0.00003 0.00017 2.11373 A32 2.11480 0.00001 0.00011 -0.00002 0.00009 2.11489 A33 2.09866 -0.00001 0.00001 -0.00001 0.00000 2.09866 A34 2.06968 -0.00000 -0.00012 0.00003 -0.00009 2.06959 A35 2.11247 0.00003 0.00005 0.00002 0.00007 2.11254 A36 2.10032 -0.00003 -0.00002 0.00000 -0.00002 2.10030 A37 2.07039 0.00000 -0.00002 -0.00002 -0.00004 2.07034 A38 2.11225 -0.00004 -0.00008 -0.00002 -0.00010 2.11215 A39 2.10049 0.00009 0.00039 0.00004 0.00043 2.10092 A40 2.07043 -0.00005 -0.00030 -0.00002 -0.00032 2.07011 A41 2.11401 0.00001 0.00016 0.00001 0.00017 2.11419 A42 2.09578 0.00004 0.00022 0.00002 0.00023 2.09602 A43 2.07331 -0.00006 -0.00036 -0.00003 -0.00039 2.07292 A44 1.77172 -0.00001 -0.00041 -0.00003 -0.00044 1.77128 A45 1.76708 0.00015 0.00038 -0.00002 0.00036 1.76744 A46 2.10332 -0.00012 -0.00035 -0.00012 -0.00047 2.10285 A47 2.12388 0.00013 0.00042 0.00012 0.00054 2.12442 A48 2.05581 -0.00001 -0.00009 0.00001 -0.00008 2.05573 A49 2.10043 -0.00002 0.00011 -0.00001 0.00011 2.10053 A50 2.11192 0.00002 0.00009 0.00002 0.00011 2.11203 A51 2.07083 -0.00001 -0.00021 -0.00001 -0.00022 2.07062 A52 2.07017 0.00001 -0.00005 0.00002 -0.00003 2.07014 A53 2.11486 0.00000 -0.00003 -0.00001 -0.00004 2.11482 A54 2.09810 -0.00001 0.00008 -0.00001 0.00008 2.09818 A55 2.11405 -0.00003 -0.00005 -0.00004 -0.00009 2.11397 A56 2.05527 -0.00001 -0.00004 -0.00000 -0.00004 2.05523 A57 2.11283 0.00004 0.00008 0.00005 0.00013 2.11296 A58 1.77306 -0.00005 -0.00007 -0.00004 -0.00010 1.77296 A59 1.77082 0.00022 0.00073 0.00019 0.00092 1.77175 A60 2.12545 0.00005 0.00058 0.00002 0.00060 2.12605 A61 2.10202 -0.00002 -0.00051 0.00001 -0.00049 2.10153 A62 2.05540 -0.00004 -0.00011 -0.00004 -0.00015 2.05525 A63 2.09584 -0.00000 -0.00012 0.00003 -0.00010 2.09574 A64 2.11528 0.00000 -0.00000 0.00001 0.00000 2.11528 A65 2.07205 0.00000 0.00013 -0.00003 0.00010 2.07215 A66 2.11373 -0.00001 0.00010 0.00001 0.00011 2.11383 A67 2.06915 0.00000 0.00002 -0.00003 -0.00001 2.06914 A68 2.10029 0.00001 -0.00011 0.00002 -0.00010 2.10020 A69 2.11332 0.00005 0.00057 -0.00002 0.00054 2.11386 A70 2.11440 -0.00005 -0.00042 0.00004 -0.00037 2.11403 A71 2.05465 -0.00001 -0.00015 -0.00002 -0.00017 2.05447 A72 2.11453 0.00004 0.00012 0.00002 0.00014 2.11467 A73 2.09957 -0.00003 0.00005 -0.00001 0.00004 2.09961 A74 2.06906 -0.00001 -0.00017 -0.00001 -0.00018 2.06889 A75 2.11266 0.00000 0.00005 0.00003 0.00008 2.11274 A76 2.09978 0.00004 0.00013 0.00000 0.00014 2.09991 A77 2.07075 -0.00005 -0.00018 -0.00004 -0.00022 2.07053 A78 2.11299 0.00001 0.00002 0.00002 0.00004 2.11303 A79 2.10079 -0.00001 -0.00011 -0.00002 -0.00013 2.10066 A80 2.06940 0.00001 0.00009 0.00000 0.00009 2.06948 A81 2.11540 -0.00001 0.00004 -0.00003 0.00001 2.11541 A82 2.09596 0.00001 -0.00011 0.00003 -0.00009 2.09588 A83 2.07179 0.00000 0.00007 0.00000 0.00008 2.07187 D1 -1.43678 0.00001 -0.00025 0.00007 -0.00020 -1.43698 D2 -1.62633 0.00010 0.00552 -0.00012 0.00539 -1.62095 D3 1.55979 0.00011 0.00532 0.00014 0.00546 1.56525 D4 1.96474 0.00004 0.00478 -0.00039 0.00439 1.96914 D5 -1.20026 0.00001 0.00319 -0.00012 0.00307 -1.19719 D6 -0.01299 0.00003 0.00021 0.00018 0.00038 -0.01261 D7 3.12039 -0.00006 -0.00265 -0.00004 -0.00270 3.11769 D8 -3.13205 0.00005 0.00174 -0.00008 0.00166 -3.13039 D9 0.00132 -0.00004 -0.00112 -0.00030 -0.00142 -0.00009 D10 -3.13043 0.00008 0.00268 0.00009 0.00278 -3.12765 D11 0.02509 0.00003 0.00114 0.00001 0.00116 0.02625 D12 -0.01165 0.00006 0.00115 0.00035 0.00150 -0.01014 D13 -3.13931 0.00001 -0.00039 0.00027 -0.00012 -3.13943 D14 -3.14033 0.00006 0.00237 0.00015 0.00252 -3.13781 D15 0.00683 -0.00001 0.00077 0.00012 0.00090 0.00773 D16 -1.64514 0.00003 0.00600 0.00035 0.00635 -1.63879 D17 -0.00681 -0.00003 -0.00044 -0.00006 -0.00050 -0.00732 D18 3.14035 -0.00010 -0.00204 -0.00009 -0.00213 3.13822 D19 1.48838 -0.00006 0.00318 0.00014 0.00332 1.49170 D20 -3.07713 0.00005 -0.00083 0.00003 -0.00079 -3.07792 D21 -0.00464 0.00003 -0.00040 0.00000 -0.00040 -0.00504 D22 0.07012 -0.00002 -0.00245 0.00001 -0.00245 0.06767 D23 -3.14058 -0.00004 -0.00203 -0.00003 -0.00205 3.14055 D24 -1.54890 -0.00002 -0.00742 -0.00005 -0.00747 -1.55637 D25 1.52359 -0.00004 -0.00699 -0.00008 -0.00708 1.51651 D26 -1.53135 -0.00005 -0.00281 -0.00012 -0.00293 -1.53429 D27 1.68152 -0.00003 -0.00328 -0.00009 -0.00337 1.67815 D28 -0.00567 -0.00001 0.00043 0.00006 0.00048 -0.00519 D29 3.14141 -0.00003 -0.00041 -0.00029 -0.00070 3.14071 D30 3.06685 -0.00002 0.00090 0.00003 0.00093 3.06778 D31 -0.06925 -0.00004 0.00007 -0.00032 -0.00025 -0.06951 D32 1.46564 -0.00014 -0.00163 -0.00002 -0.00163 1.46401 D33 1.16598 -0.00009 0.00026 0.00003 0.00030 1.16628 D34 -1.99359 -0.00013 -0.00158 -0.00008 -0.00166 -1.99525 D35 -0.01544 -0.00000 -0.00082 -0.00000 -0.00082 -0.01626 D36 3.13449 -0.00003 -0.00164 -0.00014 -0.00179 3.13270 D37 -3.13953 0.00004 0.00098 0.00010 0.00108 -3.13845 D38 0.01041 0.00001 0.00015 -0.00004 0.00011 0.01052 D39 -3.12390 0.00004 0.00157 0.00008 0.00165 -3.12225 D40 0.02271 -0.00001 0.00053 -0.00016 0.00037 0.02309 D41 0.00041 -0.00000 -0.00020 -0.00003 -0.00023 0.00018 D42 -3.13616 -0.00006 -0.00124 -0.00026 -0.00151 -3.13766 D43 -0.01395 -0.00001 -0.00011 0.00003 -0.00008 -0.01403 D44 3.13176 0.00003 0.00065 0.00016 0.00081 3.13257 D45 3.13587 -0.00004 -0.00092 -0.00011 -0.00103 3.13483 D46 -0.00161 -0.00000 -0.00017 0.00002 -0.00015 -0.00175 D47 0.00620 0.00001 0.00011 0.00005 0.00015 0.00635 D48 -3.09239 0.00004 0.00010 0.00039 0.00049 -3.09190 D49 -3.13958 -0.00003 -0.00066 -0.00009 -0.00075 -3.14033 D50 0.04502 0.00000 -0.00067 0.00025 -0.00042 0.04460 D51 0.00461 -0.00001 -0.00016 -0.00011 -0.00027 0.00434 D52 3.13491 0.00002 0.00037 0.00005 0.00042 3.13533 D53 3.10320 -0.00003 -0.00015 -0.00045 -0.00061 3.10260 D54 -0.04968 -0.00001 0.00038 -0.00030 0.00008 -0.04960 D55 -1.62943 -0.00004 -0.00033 -0.00033 -0.00065 -1.63009 D56 1.55661 -0.00001 -0.00033 0.00003 -0.00030 1.55631 D57 -0.00796 0.00000 0.00021 0.00010 0.00031 -0.00764 D58 3.12870 0.00006 0.00123 0.00034 0.00157 3.13027 D59 -3.13844 -0.00002 -0.00031 -0.00005 -0.00036 -3.13880 D60 -0.00178 0.00003 0.00071 0.00018 0.00089 -0.00089 D61 0.01405 -0.00004 -0.00083 -0.00024 -0.00107 0.01299 D62 -3.14129 0.00002 0.00069 -0.00016 0.00054 -3.14075 D63 -3.13294 -0.00002 -0.00001 0.00011 0.00010 -3.13284 D64 -0.00510 0.00004 0.00152 0.00019 0.00171 -0.00339 D65 -1.45024 -0.00004 0.00032 0.00010 0.00042 -1.44982 D66 1.99522 0.00001 -0.00203 -0.00023 -0.00225 1.99296 D67 -1.16657 0.00000 -0.00279 -0.00006 -0.00284 -1.16942 D68 -0.02004 -0.00004 -0.00185 -0.00001 -0.00186 -0.02190 D69 3.12185 -0.00002 -0.00174 0.00006 -0.00169 3.12016 D70 3.14098 -0.00003 -0.00113 -0.00017 -0.00130 3.13968 D71 -0.00031 -0.00002 -0.00103 -0.00010 -0.00113 -0.00144 D72 -3.13370 0.00001 0.00143 -0.00005 0.00138 -3.13232 D73 0.01623 0.00002 0.00146 0.00003 0.00149 0.01772 D74 -0.01177 0.00000 0.00069 0.00011 0.00080 -0.01097 D75 3.13815 0.00001 0.00072 0.00019 0.00092 3.13906 D76 3.14007 0.00001 0.00090 0.00017 0.00107 3.14114 D77 0.00986 0.00001 0.00046 -0.00008 0.00038 0.01024 D78 -0.00123 0.00003 0.00100 0.00023 0.00123 0.00000 D79 -3.13144 0.00002 0.00057 -0.00002 0.00055 -3.13090 D80 -3.10057 0.00001 0.00054 0.00016 0.00069 -3.09988 D81 -0.00717 0.00002 0.00045 0.00026 0.00071 -0.00646 D82 0.05258 -0.00000 0.00009 -0.00010 -0.00001 0.05258 D83 -3.13720 0.00001 0.00000 0.00001 0.00001 -3.13719 D84 -1.53910 0.00003 0.00240 0.00002 0.00242 -1.53669 D85 1.65227 0.00002 0.00249 -0.00009 0.00240 1.65467 D86 -0.00491 -0.00003 -0.00078 -0.00026 -0.00104 -0.00595 D87 3.14150 -0.00000 -0.00035 -0.00015 -0.00050 3.14100 D88 3.08853 -0.00002 -0.00087 -0.00015 -0.00103 3.08750 D89 -0.04825 0.00001 -0.00044 -0.00005 -0.00049 -0.04874 D90 1.46365 0.00004 -0.00043 -0.00007 -0.00049 1.46316 D91 1.14587 0.00004 -0.00333 0.00068 -0.00266 1.14322 D92 -2.02329 -0.00000 -0.00464 0.00020 -0.00444 -2.02773 D93 -0.02277 -0.00001 -0.00010 -0.00012 -0.00022 -0.02299 D94 3.12574 -0.00002 -0.00052 -0.00028 -0.00080 3.12494 D95 -3.13749 0.00003 0.00118 0.00035 0.00153 -3.13596 D96 0.01102 0.00001 0.00076 0.00019 0.00095 0.01197 D97 -3.11254 0.00001 0.00021 0.00025 0.00046 -3.11208 D98 0.02809 0.00002 0.00089 0.00020 0.00109 0.02919 D99 0.00256 -0.00003 -0.00103 -0.00022 -0.00125 0.00132 D100 -3.13999 -0.00002 -0.00035 -0.00026 -0.00061 -3.14060 D101 -0.01664 0.00001 -0.00015 0.00002 -0.00012 -0.01676 D102 3.13130 0.00001 0.00016 0.00008 0.00024 3.13154 D103 3.13178 -0.00001 -0.00057 -0.00013 -0.00070 3.13108 D104 -0.00347 -0.00001 -0.00025 -0.00008 -0.00033 -0.00380 D105 -3.09041 -0.00001 -0.00039 0.00005 -0.00034 -3.09075 D106 0.00813 -0.00002 -0.00021 -0.00021 -0.00042 0.00771 D107 0.04472 -0.00001 -0.00071 -0.00001 -0.00071 0.04401 D108 -3.13992 -0.00002 -0.00052 -0.00027 -0.00079 -3.14072 D109 3.10396 0.00000 0.00014 -0.00007 0.00007 3.10403 D110 -0.04475 -0.00000 -0.00035 -0.00002 -0.00037 -0.04512 D111 0.00545 0.00001 -0.00007 0.00019 0.00012 0.00557 D112 3.13993 0.00000 -0.00056 0.00024 -0.00032 3.13961 D113 -0.01088 0.00002 0.00070 0.00003 0.00073 -0.01015 D114 3.13166 0.00001 0.00003 0.00007 0.00010 3.13177 D115 3.13771 0.00002 0.00119 -0.00003 0.00116 3.13887 D116 -0.00294 0.00001 0.00052 0.00002 0.00053 -0.00240 D117 0.01462 0.00002 0.00021 0.00008 0.00029 0.01491 D118 -3.13519 0.00002 0.00018 -0.00001 0.00017 -3.13502 D119 -3.13171 -0.00001 -0.00021 -0.00003 -0.00024 -3.13195 D120 0.00167 -0.00001 -0.00024 -0.00011 -0.00036 0.00131 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.072591 0.001800 NO RMS Displacement 0.006839 0.001200 NO Predicted change in Energy=-1.826040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.502689 -2.298890 -0.560478 2 16 0 4.238250 -1.429302 1.358268 3 6 0 3.714318 0.212339 0.923076 4 6 0 2.418962 0.640877 1.207634 5 9 0 1.548614 -0.184423 1.799715 6 6 0 2.008025 1.927499 0.898498 7 9 0 0.755199 2.289405 1.196894 8 6 0 2.872520 2.831856 0.285178 9 16 0 2.376405 4.509137 -0.023618 10 16 0 1.454426 4.341183 -1.927335 11 6 0 -0.185290 3.821300 -1.475362 12 6 0 -1.055039 4.660613 -0.777587 13 9 0 -0.657571 5.886081 -0.413774 14 6 0 -2.332750 4.248799 -0.440304 15 6 0 -2.801411 2.983935 -0.801720 16 6 0 -1.935241 2.147795 -1.507023 17 6 0 -0.650954 2.556028 -1.833760 18 9 0 0.141146 1.708040 -2.499692 19 9 0 -2.330107 0.921552 -1.872589 20 9 0 -3.118882 5.092547 0.238234 21 6 0 4.169504 2.401825 -0.002757 22 6 0 4.583193 1.121414 0.316756 23 9 0 5.838194 0.756417 0.020859 24 9 0 5.042131 3.229314 -0.592770 25 16 0 -4.466483 2.482023 -0.434970 26 16 0 -4.210542 1.497324 1.427678 27 6 0 -3.693554 -0.119602 0.897754 28 6 0 -2.408508 -0.581553 1.185210 29 9 0 -1.541739 0.196893 1.841443 30 6 0 -2.002338 -1.850126 0.799289 31 9 0 -0.758751 -2.243964 1.099452 32 6 0 -2.859281 -2.701563 0.101083 33 16 0 -2.359683 -4.349705 -0.337924 34 16 0 -1.416902 -4.024517 -2.210311 35 6 0 0.218617 -3.542380 -1.705231 36 6 0 1.075926 -4.425798 -1.047356 37 9 0 0.666186 -5.666656 -0.756105 38 6 0 2.353419 -4.043121 -0.677318 39 6 0 2.836373 -2.765219 -0.967198 40 6 0 1.983452 -1.885039 -1.634071 41 6 0 0.697744 -2.263591 -1.990972 42 9 0 -0.081071 -1.375321 -2.618919 43 9 0 2.392517 -0.646385 -1.935714 44 9 0 3.126626 -4.928938 -0.038588 45 6 0 -4.143477 -2.236415 -0.189596 46 6 0 -4.553652 -0.975763 0.208358 47 9 0 -5.797756 -0.580668 -0.088803 48 9 0 -5.007731 -3.009481 -0.857384 49 17 0 2.935574 2.624626 4.156336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123133 0.000000 3 C 3.021380 1.777325 0.000000 4 C 4.013772 2.760098 1.393759 0.000000 5 F 4.332210 2.996455 2.369851 1.337605 0.000000 6 C 5.119993 4.056280 2.419465 1.385580 2.341680 7 F 6.179360 5.097692 3.625681 2.342193 2.666969 8 C 5.449508 4.601544 2.824430 2.420130 3.625533 9 S 7.152519 6.375040 4.598772 4.059708 5.102870 10 S 7.433086 7.200233 5.502663 4.944757 5.863521 11 C 7.763433 7.427381 5.829584 4.908736 5.456956 12 C 8.908993 8.346727 6.739893 5.671690 6.074197 13 F 9.676960 8.979089 7.286421 6.293345 6.827723 14 C 9.466250 8.868694 7.397219 6.189634 6.303660 15 C 9.017556 8.584815 7.287757 6.064629 5.977347 16 C 7.881363 7.688790 6.447394 5.347826 5.339569 17 C 7.193852 7.069386 5.669976 4.726760 5.054731 18 F 6.232102 6.443060 5.169141 4.480128 4.903803 19 F 7.666810 7.688190 6.697298 5.667469 5.454674 20 F 10.647048 9.895271 8.424848 7.171110 7.215965 21 C 4.745397 4.066283 2.420374 2.762315 4.099592 22 C 3.531926 2.776669 1.396061 2.389241 3.621195 23 F 3.384735 3.020903 2.370836 3.621178 4.738144 24 F 5.554555 5.114243 3.628087 4.101521 5.438957 25 S 10.164592 9.710126 8.597748 7.314187 6.948751 26 S 9.710016 8.941591 8.044205 6.688218 6.011203 27 C 8.605472 8.052385 7.415349 6.167432 5.319592 28 C 7.332211 6.702837 6.179643 4.979891 4.024195 29 F 6.966582 6.023807 5.335708 4.035591 3.114069 30 C 6.660761 6.279689 6.078590 5.091143 4.047799 31 F 5.517349 5.069584 5.106162 4.293236 3.171121 32 C 7.402595 7.319433 7.237313 6.344778 5.352651 33 S 7.165718 7.412053 7.700381 7.080262 6.098677 34 S 6.382891 7.172910 7.355168 6.939892 6.294515 35 C 4.605431 5.477916 5.764186 5.552111 5.032833 36 C 4.062449 4.976575 5.688236 5.706129 5.130156 37 F 5.108706 5.931727 6.831790 6.834725 6.112755 38 C 2.770443 3.811593 4.745761 5.049472 4.655422 39 C 1.777496 3.026173 3.634526 4.062710 3.996829 40 C 2.769554 3.774374 3.732814 3.826905 3.856432 41 C 4.065116 4.944555 4.870486 4.650764 4.406384 42 F 5.108915 5.871751 5.428755 4.995771 4.857822 43 F 3.012453 3.856165 3.264544 3.396819 3.857332 44 F 3.013813 3.928659 5.263356 5.751234 5.327279 45 C 8.654343 8.561581 8.305383 7.300457 6.369296 46 C 9.184720 8.878374 8.383420 7.226993 6.355807 47 F 10.453417 10.175245 9.598558 8.407578 7.595568 48 F 9.541551 9.638166 9.467012 8.529079 7.617531 49 Cl 6.996084 5.095143 4.108471 3.591239 3.920214 6 7 8 9 10 6 C 0.000000 7 F 1.337755 0.000000 8 C 1.393332 2.368233 0.000000 9 S 2.766018 3.007519 1.776163 0.000000 10 S 3.757349 3.802567 3.030556 2.121884 0.000000 11 C 3.745974 3.220586 3.664519 3.023733 1.778546 12 C 4.434133 3.577452 4.460890 3.516564 2.778735 13 F 4.949529 4.186437 4.719997 3.354581 3.022931 14 C 5.101289 4.006878 5.443242 4.734717 4.069705 15 C 5.209364 4.138394 5.779098 5.453574 4.606656 16 C 4.624327 3.817025 5.176339 5.134853 4.059243 17 C 3.863994 3.351599 4.120782 4.031892 2.761912 18 F 3.883438 3.792070 4.059417 4.355855 2.997622 19 F 5.245021 4.562002 5.947482 6.200058 5.100938 20 F 6.061242 4.877001 6.403892 5.532370 5.115602 21 C 2.389401 3.620674 1.396424 2.767020 3.851851 22 C 2.760378 4.097851 2.419300 4.057392 5.019167 23 F 4.100229 5.437825 3.629398 5.105767 5.988607 24 F 3.622761 4.739632 2.374021 3.011308 3.986093 25 S 6.633618 5.474125 7.382544 7.148672 6.382851 26 S 6.255850 5.033810 7.297675 7.386823 7.171855 27 C 6.057940 5.067959 7.224935 7.688859 7.374376 28 C 5.087565 4.272187 6.352218 7.090260 6.988814 29 F 4.060169 3.173322 5.371282 6.117659 6.352624 30 C 5.510291 4.989771 6.778607 7.764715 7.597105 31 F 5.009645 4.780478 6.293896 7.529599 7.577846 32 C 6.764226 6.258995 7.969075 8.911910 8.504282 33 S 7.746542 7.492392 8.907245 10.050294 9.623159 34 S 7.537992 7.496178 8.463832 9.591353 8.849267 35 C 6.316721 6.536051 7.185806 8.503575 7.982926 36 C 6.709660 7.087557 7.594533 9.086932 8.819159 37 F 7.887296 8.192743 8.841770 10.344474 10.106925 38 C 6.184723 6.794693 6.961405 8.577235 8.524510 39 C 5.117478 5.879098 5.735590 7.349705 7.302916 40 C 4.577112 5.191237 5.169434 6.605562 6.255534 41 C 5.256530 5.558377 5.989498 7.249705 6.648282 42 F 5.257867 5.356304 5.904051 6.884884 5.959401 43 F 3.847788 4.594878 4.154627 5.498707 5.075029 44 F 7.010002 7.697698 7.771700 9.467857 9.607224 45 C 7.507537 6.811933 8.668160 9.382904 8.810281 46 C 7.208386 6.310501 8.345771 8.841019 8.302294 47 F 8.258080 7.268531 9.325173 9.629500 8.955387 48 F 8.756582 8.093801 9.875476 10.571199 9.845635 49 Cl 3.458301 3.691166 3.877214 4.619098 6.492413 11 12 13 14 15 11 C 0.000000 12 C 1.395636 0.000000 13 F 2.369249 1.338698 0.000000 14 C 2.421917 1.384159 2.342567 0.000000 15 C 2.828262 2.421084 3.628912 1.396476 0.000000 16 C 2.421560 2.760632 4.099075 2.389586 1.395290 17 C 1.395065 2.389155 3.620174 2.763264 2.423361 18 F 2.371008 3.621352 4.737619 4.100816 3.629003 19 F 3.628577 4.099440 5.438021 3.622433 2.371142 20 F 3.627457 2.340493 2.666995 1.338031 2.372453 21 C 4.811206 5.744417 5.967380 6.773630 7.040657 22 C 5.765371 6.746345 7.120487 7.627840 7.697555 23 F 6.922033 7.962218 8.288385 8.897961 8.959980 24 F 5.334355 6.265640 6.291030 7.446574 7.850161 25 S 4.604856 4.062215 5.108412 2.770260 1.777325 26 S 5.480070 4.982649 5.939338 3.819172 3.027520 27 C 5.785353 5.711303 6.856058 4.767086 3.649119 28 C 5.604147 5.758885 6.888601 5.097091 4.100606 29 F 5.096811 5.198172 6.183415 4.716991 4.042361 30 C 6.375012 6.765622 7.945365 6.232387 5.154600 31 F 6.614073 7.161302 8.270292 6.855968 5.926031 32 C 7.223791 7.630792 8.880329 6.991270 5.757021 33 S 8.531535 9.114891 10.376621 8.599156 7.361557 34 S 7.975830 8.809945 10.100697 8.509962 7.281442 35 C 7.378331 8.352952 9.556749 8.295298 7.247737 36 C 8.353950 9.336843 10.475747 9.340032 8.366494 37 F 9.553202 10.469745 11.633369 10.363860 9.319820 38 C 8.302471 9.347867 10.379045 9.527449 8.715920 39 C 7.264359 8.385822 9.346599 8.728911 8.053867 40 C 6.106630 7.267155 8.297857 7.594645 6.877109 41 C 6.170211 7.244940 8.410802 7.348448 6.418328 42 F 5.321979 6.385266 7.610715 6.437946 5.450283 43 F 5.178535 6.433594 7.368342 6.966148 6.437551 44 F 9.465716 10.487703 11.464098 10.686300 9.916529 45 C 7.349582 7.579788 8.841761 6.737922 5.424748 46 C 6.702933 6.706796 7.915263 5.713949 4.446326 47 F 7.266336 7.102029 8.267161 5.954290 4.710915 48 F 8.384355 8.629049 9.912200 7.746748 6.386860 49 Cl 6.548882 6.664370 6.665860 7.177902 7.591076 16 17 18 19 20 16 C 0.000000 17 C 1.386652 0.000000 18 F 2.343109 1.337898 0.000000 19 F 1.339116 2.343624 2.668129 0.000000 20 F 3.621946 4.100945 5.438649 4.740774 0.000000 21 C 6.292476 5.158795 4.789957 6.923325 7.772942 22 C 6.846138 5.837733 5.292286 7.254440 8.665912 23 F 8.043422 6.984787 6.301993 8.386510 9.953817 24 F 7.119639 5.865542 5.474512 7.830300 8.412154 25 S 2.769150 4.064524 5.108069 3.010967 3.013978 26 S 3.769957 4.942520 5.865648 3.841785 3.941081 27 C 3.743755 4.886469 5.439470 3.258494 5.285045 28 C 3.862827 4.695486 5.032045 3.408167 5.796275 29 F 3.895264 4.457144 4.895010 3.865318 5.387493 30 C 4.615945 5.307860 5.304559 3.863750 7.054230 31 F 5.240743 5.626302 5.420516 4.617648 7.754760 32 C 5.191929 6.021842 5.933902 4.159611 7.799637 33 S 6.615471 7.269555 6.900990 5.490193 9.490230 34 S 6.233837 6.635664 5.947560 5.040991 9.592338 35 C 6.087403 6.161432 5.310751 5.143023 9.459276 36 C 7.245035 7.235083 6.372366 6.393451 10.480841 37 F 8.270244 8.396948 7.596177 7.323168 11.448838 38 C 7.576836 7.342505 6.425811 6.929073 10.688533 39 C 6.870037 6.420907 5.442686 6.411281 9.932905 40 C 5.624592 5.167499 4.129601 5.151760 8.844548 41 C 5.160149 5.007238 4.042580 4.396252 8.581885 42 F 4.133595 4.049290 3.093657 3.300121 7.695774 43 F 5.169207 4.419113 3.306064 4.976504 8.248449 44 F 8.823771 8.574233 7.682421 8.207784 11.811569 45 C 5.082639 6.153739 6.265243 4.011674 7.412591 46 C 4.422128 5.645781 6.047930 3.588076 6.235690 47 F 4.937092 6.274815 6.805962 4.178892 6.282410 48 F 6.038188 7.135104 7.173780 4.863469 8.391125 49 Cl 7.485041 6.982059 7.276790 8.183874 7.622244 21 22 23 24 25 21 C 0.000000 22 C 1.382997 0.000000 23 F 2.343598 1.340076 0.000000 24 F 1.339526 2.341176 2.669358 0.000000 25 S 8.647168 9.182210 10.458100 9.539239 0.000000 26 S 8.549237 8.871598 10.173750 9.627770 2.122403 27 C 8.306395 8.389412 9.612002 9.473600 3.023578 28 C 7.319977 7.248324 8.435281 8.555463 4.030601 29 F 6.393833 6.379201 7.621746 7.646458 4.354078 30 C 7.537507 7.241003 8.299034 8.795629 5.134484 31 F 6.861919 6.361977 7.327028 8.152952 6.199732 32 C 8.686724 8.369713 9.360028 9.903991 5.453441 33 S 9.398180 8.863706 9.664698 10.596855 7.149863 34 S 8.796540 8.298664 8.970612 9.846503 7.401814 35 C 7.337676 6.699920 7.282766 8.388068 7.736741 36 C 7.568213 6.703229 7.118682 8.633549 8.877573 37 F 8.828430 7.910239 8.283068 9.915335 9.635787 38 C 6.729824 5.712486 5.972158 7.754007 9.441785 39 C 5.422705 4.450375 4.731713 6.398437 9.008248 40 C 5.081064 4.427543 4.957329 6.049498 7.881037 41 C 6.145911 5.646290 6.292228 7.141476 7.184096 42 F 6.259275 6.050392 6.822788 7.180191 6.235429 43 F 4.023132 3.605246 4.203417 4.883134 7.686680 44 F 7.404659 6.233348 6.299159 8.398414 10.617663 45 C 9.521231 9.364090 10.422816 10.696361 4.735842 46 C 9.356608 9.375065 10.536890 10.507308 3.518203 47 F 10.404275 10.527377 11.713033 11.501004 3.357409 48 F 10.688043 10.508508 11.514660 11.831835 5.534257 49 Cl 4.343994 4.440346 5.386797 5.230415 8.711537 26 27 28 29 30 26 S 0.000000 27 C 1.778355 0.000000 28 C 2.761856 1.395483 0.000000 29 F 2.997471 2.370870 1.337127 0.000000 30 C 4.059121 2.421698 1.386790 2.342760 0.000000 31 F 5.100964 3.628590 2.343643 2.668596 1.338550 32 C 4.606128 2.827935 2.423420 3.628473 1.395273 33 S 6.382068 4.604334 4.064639 5.107859 2.769268 34 S 7.178448 5.485579 4.936278 5.852572 3.758777 35 C 7.404809 5.813435 4.901319 5.446092 3.750865 36 C 8.316004 6.713771 5.648349 6.047032 4.418132 37 F 8.937226 7.246544 6.251457 6.782581 4.909804 38 C 8.843819 7.378397 6.174740 6.284436 5.095313 39 C 8.576930 7.288161 6.075363 5.985853 5.231730 40 C 7.692870 6.461835 5.379288 5.370346 4.670009 41 C 7.065616 5.676700 4.750387 5.075103 3.904735 42 F 6.455972 5.195561 4.529727 4.949772 3.949792 43 F 7.714162 6.733967 5.726623 5.518732 5.314508 44 F 9.863104 8.397697 7.143888 7.183474 6.040479 45 C 4.069506 2.421912 2.763834 4.100628 2.389893 46 C 2.778601 1.395724 2.389829 3.621285 2.760962 47 F 3.022749 2.369291 3.620788 4.737523 4.099442 48 F 5.115497 3.627529 4.101583 5.438529 3.622300 49 Cl 7.731970 7.880006 6.904085 5.594547 7.461645 31 32 33 34 35 31 F 0.000000 32 C 2.370308 0.000000 33 S 3.010511 1.777273 0.000000 34 S 3.815504 3.028731 2.121419 0.000000 35 C 3.241509 3.666498 3.028025 1.778338 0.000000 36 C 3.568645 4.447219 3.508916 2.779871 1.395781 37 F 4.145885 4.685666 3.326427 3.024995 2.369327 38 C 4.009923 5.438559 4.735241 4.070103 2.421719 39 C 4.179434 5.795322 5.468599 4.606682 2.828660 40 C 3.888529 5.208602 5.159206 4.058550 2.422083 41 C 3.416502 4.149812 4.053677 2.760561 1.395173 42 F 3.878154 4.108014 4.386567 2.994936 2.370818 43 F 4.657788 5.996139 6.233051 5.098907 3.628463 44 F 4.858022 6.388410 5.524916 5.116445 3.627225 45 C 3.621888 1.396430 2.769462 3.835989 4.799017 46 C 4.099226 2.420906 4.061455 4.998406 5.746642 47 F 5.437837 3.628896 5.107646 5.962614 6.897922 48 F 4.740154 2.372617 3.013006 3.969227 5.321424 49 Cl 6.833429 8.854022 9.842734 10.182797 8.931505 36 37 38 39 40 36 C 0.000000 37 F 1.338822 0.000000 38 C 1.383965 2.342826 0.000000 39 C 2.421388 3.629409 1.396534 0.000000 40 C 2.761031 4.099591 2.389471 1.395318 0.000000 41 C 2.389261 3.620324 2.762910 2.423526 1.386984 42 F 3.621306 4.737513 4.100452 3.629253 2.343500 43 F 4.099579 5.438274 3.622554 2.371600 1.338875 44 F 2.340114 2.666988 1.338095 2.372392 3.621842 45 C 5.724624 5.934673 6.761044 7.042912 6.304700 46 C 6.720990 7.083881 7.609253 7.693930 6.852376 47 F 7.934189 8.251976 8.875617 8.949414 8.039679 48 F 6.249234 6.266113 7.435548 7.848675 7.123501 49 Cl 8.957967 9.900887 8.256026 7.437128 7.400840 41 42 43 44 45 41 C 0.000000 42 F 1.337869 0.000000 43 F 2.343217 2.667725 0.000000 44 F 4.100652 5.438347 4.741125 0.000000 45 C 5.165570 4.811054 6.949557 7.754152 0.000000 46 C 5.837183 5.306328 7.277005 8.641484 1.384144 47 F 6.974381 6.301861 8.396188 9.927465 2.342711 48 F 5.864625 5.481375 7.842876 8.397768 1.338098 49 Cl 8.166514 8.426376 6.935957 8.642350 9.624438 46 47 48 49 46 C 0.000000 47 F 1.338730 0.000000 48 F 2.340513 2.667206 0.000000 49 Cl 9.199882 10.225760 10.953385 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.041821 4.593342 -0.465927 2 16 0 -2.540692 3.670529 1.379944 3 6 0 -3.024140 2.049395 0.834888 4 6 0 -2.258451 0.933167 1.167033 5 9 0 -1.140880 1.070519 1.889083 6 6 0 -2.640551 -0.338631 0.771607 7 9 0 -1.871985 -1.376456 1.120628 8 6 0 -3.797009 -0.542674 0.021711 9 16 0 -4.337255 -2.180544 -0.402872 10 16 0 -3.290058 -2.522010 -2.216480 11 6 0 -1.713863 -3.078487 -1.608889 12 6 0 -1.574784 -4.291172 -0.932240 13 9 0 -2.646416 -5.061666 -0.708507 14 6 0 -0.341065 -4.718869 -0.472994 15 6 0 0.810633 -3.958349 -0.685942 16 6 0 0.673413 -2.750079 -1.370113 17 6 0 -0.564673 -2.315979 -1.819006 18 9 0 -0.639497 -1.142896 -2.457949 19 9 0 1.743585 -1.977373 -1.595695 20 9 0 -0.269956 -5.885441 0.178452 21 6 0 -4.562780 0.575830 -0.313766 22 6 0 -4.187629 1.843870 0.091222 23 9 0 -4.956424 2.885389 -0.255185 24 9 0 -5.683684 0.437974 -1.034113 25 16 0 2.406062 -4.541397 -0.162925 26 16 0 2.570064 -3.656701 1.759316 27 6 0 3.149041 -2.027412 1.343688 28 6 0 2.349270 -0.909298 1.583607 29 9 0 1.126918 -1.052525 2.106339 30 6 0 2.799834 0.368309 1.287129 31 9 0 1.992593 1.406563 1.536340 32 6 0 4.061176 0.577760 0.728618 33 16 0 4.662489 2.219068 0.407327 34 16 0 3.915202 2.571611 -1.546565 35 6 0 2.260904 3.124208 -1.199548 36 6 0 2.011000 4.320011 -0.524412 37 9 0 3.030694 5.073884 -0.095059 38 6 0 0.717952 4.747537 -0.278229 39 6 0 -0.382479 4.006601 -0.714547 40 6 0 -0.133264 2.816293 -1.398630 41 6 0 1.162599 2.380172 -1.631573 42 9 0 1.343112 1.225496 -2.282752 43 9 0 -1.150010 2.064155 -1.838063 44 9 0 0.539375 5.896578 0.383823 45 6 0 4.858753 -0.542334 0.485150 46 6 0 4.414720 -1.816283 0.794572 47 9 0 5.221323 -2.855958 0.548265 48 9 0 6.077201 -0.401600 -0.049720 49 17 0 -4.145824 -0.467275 3.882467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513736 0.0488620 0.0306394 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9782.8482450522 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9782.6727080125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.91D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.000391 0.000501 -0.002805 Ang= 0.33 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81244848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 5179. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 5168 4995. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 5179. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2729 1695. Error on total polarization charges = 0.03224 SCF Done: E(RB3LYP) = -6158.91728522 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012859 0.000017161 0.000026262 2 16 0.000017963 -0.000043459 -0.000026556 3 6 0.000029880 0.000035708 0.000020556 4 6 -0.000029985 0.000020297 -0.000032927 5 9 -0.000015398 0.000017179 0.000034418 6 6 0.000041967 0.000002770 -0.000022086 7 9 0.000022062 0.000012603 0.000034538 8 6 -0.000055034 -0.000011330 0.000044624 9 16 0.000027898 0.000007219 0.000023443 10 16 0.000017390 -0.000015957 0.000018355 11 6 -0.000001387 -0.000028227 0.000009284 12 6 0.000032793 -0.000016336 0.000009101 13 9 -0.000000750 0.000011624 -0.000003512 14 6 -0.000028441 -0.000008679 0.000011642 15 6 0.000002748 0.000019451 0.000001556 16 6 -0.000001776 -0.000000017 -0.000020712 17 6 0.000012647 -0.000040403 -0.000026604 18 9 -0.000024249 0.000037263 0.000006399 19 9 0.000006526 0.000015868 0.000005802 20 9 0.000008832 -0.000001759 -0.000000958 21 6 0.000012266 0.000027226 0.000015539 22 6 0.000017497 -0.000034704 -0.000003653 23 9 -0.000023614 0.000010755 0.000013085 24 9 -0.000006504 -0.000009886 0.000011771 25 16 -0.000009545 0.000016023 -0.000021438 26 16 0.000024738 0.000000324 -0.000012330 27 6 -0.000005815 -0.000022749 -0.000018272 28 6 -0.000028882 -0.000009707 0.000027735 29 9 -0.000010393 0.000021539 0.000008190 30 6 -0.000014312 -0.000027926 -0.000019354 31 9 -0.000002413 0.000003947 -0.000012956 32 6 -0.000002871 0.000017011 0.000012028 33 16 -0.000005947 -0.000007597 0.000003704 34 16 0.000008703 -0.000021799 -0.000008269 35 6 0.000016256 -0.000000393 0.000007676 36 6 -0.000014092 0.000005859 -0.000007808 37 9 -0.000003131 0.000001918 0.000001133 38 6 0.000031487 -0.000007319 0.000009693 39 6 -0.000034771 -0.000017343 -0.000010784 40 6 0.000013148 -0.000011659 -0.000012548 41 6 -0.000020075 0.000055040 0.000009470 42 9 0.000029562 0.000006635 -0.000011439 43 9 0.000015150 -0.000013343 0.000020629 44 9 -0.000000578 0.000004507 0.000004068 45 6 0.000019090 0.000000332 -0.000037340 46 6 -0.000003309 0.000007657 -0.000000794 47 9 0.000000276 -0.000007094 -0.000007300 48 9 -0.000003033 0.000001361 -0.000006882 49 17 -0.000075431 -0.000019588 -0.000066176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075431 RMS 0.000020955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129246 RMS 0.000024204 Search for a local minimum. Step number 30 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 3.29D-07 DEPred=-1.83D-06 R=-1.80D-01 Trust test=-1.80D-01 RLast= 2.81D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00420 0.00556 0.00966 0.01197 Eigenvalues --- 0.01414 0.01468 0.01552 0.01654 0.01785 Eigenvalues --- 0.01849 0.01921 0.02040 0.02077 0.02124 Eigenvalues --- 0.02157 0.02186 0.02234 0.02270 0.02298 Eigenvalues --- 0.02316 0.02334 0.02339 0.02354 0.02373 Eigenvalues --- 0.02391 0.02404 0.02410 0.02419 0.02430 Eigenvalues --- 0.02441 0.02469 0.02497 0.02512 0.02549 Eigenvalues --- 0.02589 0.02699 0.02759 0.02889 0.03026 Eigenvalues --- 0.03062 0.03287 0.04673 0.04760 0.09448 Eigenvalues --- 0.09682 0.11291 0.12967 0.13831 0.16851 Eigenvalues --- 0.18014 0.19779 0.22461 0.23897 0.24093 Eigenvalues --- 0.24681 0.24866 0.24937 0.24944 0.24984 Eigenvalues --- 0.24989 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25001 0.25012 0.25025 0.25030 Eigenvalues --- 0.25058 0.25069 0.25122 0.25172 0.25192 Eigenvalues --- 0.25336 0.25364 0.25859 0.25923 0.26363 Eigenvalues --- 0.26843 0.27342 0.27621 0.27953 0.28490 Eigenvalues --- 0.28982 0.29215 0.29691 0.29773 0.29876 Eigenvalues --- 0.30049 0.30325 0.30840 0.33279 0.33831 Eigenvalues --- 0.42902 0.43455 0.43517 0.44079 0.44631 Eigenvalues --- 0.44744 0.45312 0.45383 0.46808 0.47221 Eigenvalues --- 0.47767 0.48150 0.48382 0.49012 0.49262 Eigenvalues --- 0.49399 0.49901 0.50088 0.50219 0.50415 Eigenvalues --- 0.50821 0.51021 0.52077 0.52897 0.53897 Eigenvalues --- 0.54080 0.54515 0.54865 0.55176 0.55534 Eigenvalues --- 0.56208 0.56488 0.56784 0.56900 0.56971 Eigenvalues --- 0.57021 0.57718 0.58416 0.59628 0.59931 Eigenvalues --- 0.63114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.01102200D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.137D-05 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48393 0.51607 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03485255 RMS(Int)= 0.00017084 Iteration 2 RMS(Cart)= 0.00030669 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01214 -0.00003 -0.00010 0.00181 0.00172 4.01386 R2 3.35898 0.00000 0.00016 -0.00136 -0.00120 3.35778 R3 3.35866 0.00004 -0.00005 -0.00050 -0.00055 3.35811 R4 2.63382 0.00006 -0.00018 0.00003 -0.00015 2.63367 R5 2.63817 -0.00001 0.00016 -0.00036 -0.00021 2.63797 R6 2.52771 0.00001 0.00003 -0.00019 -0.00016 2.52755 R7 2.61837 -0.00002 0.00019 -0.00070 -0.00050 2.61787 R8 2.52799 -0.00001 0.00007 -0.00065 -0.00058 2.52741 R9 2.63302 -0.00006 0.00007 -0.00033 -0.00025 2.63276 R10 6.53524 -0.00009 -0.00886 -0.04832 -0.05719 6.47806 R11 3.35646 -0.00004 0.00009 0.00038 0.00048 3.35694 R12 2.63886 0.00000 0.00004 0.00012 0.00016 2.63902 R13 4.00978 -0.00001 0.00006 -0.00125 -0.00119 4.00859 R14 3.36096 0.00002 -0.00006 0.00035 0.00029 3.36125 R15 2.63737 -0.00000 -0.00005 0.00001 -0.00004 2.63733 R16 2.63629 0.00001 0.00005 -0.00021 -0.00016 2.63613 R17 2.52977 0.00001 0.00002 0.00001 0.00003 2.52980 R18 2.61568 0.00001 -0.00001 0.00009 0.00008 2.61576 R19 2.63896 -0.00002 -0.00001 0.00000 -0.00000 2.63896 R20 2.52851 -0.00001 -0.00004 0.00019 0.00015 2.52867 R21 2.63672 0.00001 -0.00003 0.00010 0.00007 2.63678 R22 3.35866 0.00000 -0.00000 -0.00011 -0.00012 3.35854 R23 2.62039 0.00000 0.00002 -0.00041 -0.00040 2.62000 R24 2.53056 -0.00002 -0.00005 0.00046 0.00041 2.53097 R25 2.52826 -0.00004 0.00008 -0.00041 -0.00033 2.52793 R26 2.61348 0.00000 -0.00011 0.00028 0.00016 2.61365 R27 2.53134 -0.00001 0.00003 0.00015 0.00018 2.53152 R28 2.53238 -0.00002 0.00009 0.00009 0.00018 2.53256 R29 4.01076 0.00002 0.00019 0.00135 0.00153 4.01229 R30 3.36060 0.00000 0.00025 -0.00071 -0.00047 3.36014 R31 2.63708 -0.00002 0.00008 0.00025 0.00033 2.63741 R32 2.63754 -0.00001 -0.00005 -0.00019 -0.00023 2.63730 R33 2.52680 0.00002 0.00002 0.00006 0.00008 2.52688 R34 2.62065 0.00001 -0.00003 -0.00037 -0.00040 2.62025 R35 2.52949 -0.00000 0.00012 -0.00027 -0.00016 2.52934 R36 2.63668 -0.00002 0.00007 -0.00017 -0.00010 2.63658 R37 3.35856 0.00001 0.00005 -0.00000 0.00005 3.35861 R38 2.63887 0.00000 -0.00006 0.00006 0.00000 2.63887 R39 4.00890 0.00003 -0.00022 -0.00094 -0.00116 4.00774 R40 3.36057 0.00002 0.00005 0.00029 0.00034 3.36092 R41 2.63764 0.00000 -0.00015 0.00038 0.00023 2.63787 R42 2.63650 0.00004 0.00007 -0.00046 -0.00039 2.63611 R43 2.53001 0.00000 0.00003 0.00002 0.00005 2.53006 R44 2.61531 0.00001 0.00007 -0.00022 -0.00015 2.61516 R45 2.63907 -0.00002 -0.00010 0.00043 0.00034 2.63940 R46 2.52863 -0.00000 -0.00004 0.00021 0.00017 2.52880 R47 2.63677 -0.00003 0.00011 -0.00030 -0.00020 2.63657 R48 2.62102 -0.00001 -0.00003 -0.00007 -0.00009 2.62093 R49 2.53011 -0.00001 -0.00007 0.00033 0.00026 2.53037 R50 2.52821 -0.00001 0.00004 -0.00026 -0.00022 2.52799 R51 2.61565 0.00001 0.00008 0.00004 0.00011 2.61577 R52 2.52864 -0.00000 -0.00006 0.00018 0.00012 2.52876 R53 2.52983 -0.00000 -0.00007 0.00022 0.00015 2.52998 A1 1.76958 -0.00013 -0.00016 -0.00088 -0.00107 1.76851 A2 1.76577 0.00005 0.00041 -0.00225 -0.00187 1.76390 A3 2.10363 0.00002 -0.00042 -0.00015 -0.00055 2.10308 A4 2.12273 -0.00001 0.00031 0.00066 0.00095 2.12369 A5 2.05657 -0.00001 0.00012 -0.00052 -0.00040 2.05617 A6 2.10064 0.00002 0.00010 -0.00102 -0.00092 2.09972 A7 2.11250 0.00000 -0.00005 0.00047 0.00042 2.11292 A8 2.06998 -0.00003 -0.00003 0.00051 0.00049 2.07047 A9 2.07054 0.00001 -0.00012 0.00044 0.00032 2.07085 A10 2.11402 -0.00000 -0.00004 0.00015 0.00010 2.11413 A11 1.46808 -0.00001 0.00232 -0.00606 -0.00373 1.46434 A12 2.09862 -0.00001 0.00016 -0.00057 -0.00041 2.09821 A13 1.55732 -0.00006 -0.00286 0.00468 0.00182 1.55914 A14 1.68849 0.00005 0.00122 -0.00251 -0.00129 1.68719 A15 2.11315 -0.00000 -0.00035 0.00152 0.00116 2.11431 A16 2.05686 0.00002 0.00001 -0.00027 -0.00027 2.05659 A17 2.11109 -0.00002 0.00033 -0.00160 -0.00128 2.10981 A18 1.77481 -0.00000 0.00052 0.00286 0.00339 1.77820 A19 1.76780 -0.00006 -0.00025 0.00191 0.00170 1.76950 A20 2.12447 -0.00006 0.00012 0.00038 0.00050 2.12497 A21 2.10315 0.00006 -0.00015 -0.00015 -0.00030 2.10285 A22 2.05540 -0.00000 0.00004 -0.00027 -0.00023 2.05517 A23 2.09597 -0.00001 -0.00000 0.00005 0.00005 2.09602 A24 2.11551 0.00002 0.00001 -0.00003 -0.00003 2.11548 A25 2.07168 -0.00001 -0.00001 -0.00003 -0.00003 2.07165 A26 2.11321 -0.00001 -0.00005 0.00032 0.00027 2.11348 A27 2.06952 -0.00000 0.00005 -0.00013 -0.00008 2.06944 A28 2.10044 0.00001 0.00001 -0.00019 -0.00019 2.10026 A29 2.05473 -0.00000 0.00009 -0.00058 -0.00049 2.05424 A30 2.11389 0.00002 0.00000 0.00040 0.00041 2.11430 A31 2.11373 -0.00002 -0.00009 0.00023 0.00014 2.11387 A32 2.11489 0.00001 -0.00005 0.00032 0.00027 2.11516 A33 2.09866 -0.00001 -0.00000 -0.00002 -0.00002 2.09864 A34 2.06959 -0.00000 0.00004 -0.00029 -0.00025 2.06934 A35 2.11254 -0.00001 -0.00003 0.00023 0.00020 2.11273 A36 2.10030 0.00000 0.00001 -0.00011 -0.00010 2.10020 A37 2.07034 0.00001 0.00002 -0.00012 -0.00010 2.07025 A38 2.11215 -0.00000 0.00005 -0.00004 0.00001 2.11216 A39 2.10092 0.00000 -0.00022 0.00057 0.00035 2.10127 A40 2.07011 -0.00000 0.00017 -0.00053 -0.00036 2.06975 A41 2.11419 -0.00001 -0.00009 0.00022 0.00014 2.11432 A42 2.09602 0.00001 -0.00012 0.00026 0.00013 2.09615 A43 2.07292 -0.00000 0.00020 -0.00047 -0.00027 2.07265 A44 1.77128 0.00001 0.00023 -0.00107 -0.00086 1.77042 A45 1.76744 0.00006 -0.00019 -0.00118 -0.00138 1.76606 A46 2.10285 -0.00006 0.00024 -0.00009 0.00015 2.10300 A47 2.12442 0.00005 -0.00028 0.00048 0.00020 2.12462 A48 2.05573 0.00001 0.00004 -0.00031 -0.00027 2.05546 A49 2.10053 -0.00003 -0.00006 0.00054 0.00049 2.10102 A50 2.11203 0.00000 -0.00006 0.00006 0.00000 2.11203 A51 2.07062 0.00002 0.00011 -0.00060 -0.00049 2.07013 A52 2.07014 0.00000 0.00002 0.00011 0.00013 2.07026 A53 2.11482 -0.00000 0.00002 0.00035 0.00037 2.11519 A54 2.09818 0.00000 -0.00004 -0.00044 -0.00049 2.09769 A55 2.11397 0.00000 0.00004 0.00045 0.00048 2.11445 A56 2.05523 -0.00000 0.00002 -0.00037 -0.00036 2.05488 A57 2.11296 -0.00000 -0.00007 -0.00038 -0.00045 2.11251 A58 1.77296 0.00003 0.00005 0.00393 0.00401 1.77697 A59 1.77175 0.00007 -0.00048 0.00412 0.00364 1.77539 A60 2.12605 -0.00005 -0.00031 0.00272 0.00241 2.12846 A61 2.10153 0.00004 0.00025 -0.00225 -0.00201 2.09953 A62 2.05525 0.00000 0.00008 -0.00057 -0.00049 2.05475 A63 2.09574 -0.00001 0.00005 -0.00004 0.00002 2.09576 A64 2.11528 0.00001 -0.00000 -0.00019 -0.00019 2.11509 A65 2.07215 -0.00000 -0.00005 0.00023 0.00018 2.07233 A66 2.11383 -0.00002 -0.00005 0.00067 0.00061 2.11444 A67 2.06914 0.00002 0.00001 -0.00023 -0.00023 2.06891 A68 2.10020 0.00001 0.00005 -0.00044 -0.00039 2.09980 A69 2.11386 0.00002 -0.00028 0.00157 0.00129 2.11515 A70 2.11403 -0.00004 0.00019 -0.00090 -0.00070 2.11333 A71 2.05447 0.00002 0.00009 -0.00072 -0.00063 2.05385 A72 2.11467 0.00002 -0.00007 0.00006 -0.00001 2.11466 A73 2.09961 -0.00003 -0.00002 0.00037 0.00035 2.09995 A74 2.06889 0.00002 0.00009 -0.00042 -0.00033 2.06856 A75 2.11274 -0.00003 -0.00004 0.00073 0.00069 2.11343 A76 2.09991 0.00004 -0.00007 -0.00033 -0.00040 2.09952 A77 2.07053 -0.00001 0.00011 -0.00040 -0.00029 2.07024 A78 2.11303 0.00000 -0.00002 0.00010 0.00008 2.11312 A79 2.10066 0.00000 0.00007 -0.00005 0.00002 2.10068 A80 2.06948 -0.00001 -0.00005 -0.00006 -0.00011 2.06938 A81 2.11541 -0.00001 -0.00000 0.00017 0.00017 2.11558 A82 2.09588 0.00001 0.00004 -0.00010 -0.00005 2.09582 A83 2.07187 -0.00000 -0.00004 -0.00008 -0.00012 2.07175 D1 -1.43698 0.00001 0.00010 0.01784 0.01792 -1.41906 D2 -1.62095 0.00002 -0.00278 0.02214 0.01935 -1.60160 D3 1.56525 0.00000 -0.00282 0.02323 0.02039 1.58565 D4 1.96914 -0.00004 -0.00227 -0.01032 -0.01260 1.95653 D5 -1.19719 -0.00004 -0.00159 -0.01116 -0.01276 -1.20994 D6 -0.01261 0.00000 -0.00020 0.00121 0.00102 -0.01159 D7 3.11769 -0.00001 0.00139 -0.00232 -0.00093 3.11676 D8 -3.13039 -0.00001 -0.00086 0.00200 0.00115 -3.12924 D9 -0.00009 -0.00002 0.00073 -0.00153 -0.00080 -0.00089 D10 -3.12765 0.00002 -0.00143 0.00220 0.00077 -3.12688 D11 0.02625 0.00000 -0.00060 0.00124 0.00065 0.02689 D12 -0.01014 0.00002 -0.00078 0.00139 0.00061 -0.00953 D13 -3.13943 0.00001 0.00006 0.00043 0.00049 -3.13894 D14 -3.13781 0.00002 -0.00130 0.00540 0.00410 -3.13370 D15 0.00773 -0.00001 -0.00046 0.00079 0.00032 0.00805 D16 -1.63879 -0.00006 -0.00328 0.00735 0.00407 -1.63471 D17 -0.00732 0.00001 0.00026 0.00192 0.00218 -0.00513 D18 3.13822 -0.00002 0.00110 -0.00270 -0.00160 3.13662 D19 1.49170 -0.00007 -0.00171 0.00387 0.00215 1.49385 D20 -3.07792 0.00002 0.00041 0.00606 0.00648 -3.07144 D21 -0.00504 0.00002 0.00021 0.00015 0.00036 -0.00469 D22 0.06767 -0.00000 0.00126 0.00137 0.00264 0.07031 D23 3.14055 -0.00000 0.00106 -0.00454 -0.00349 3.13706 D24 -1.55637 0.00004 0.00386 -0.00252 0.00134 -1.55503 D25 1.51651 0.00004 0.00365 -0.00844 -0.00478 1.51173 D26 -1.53429 0.00007 0.00151 0.01096 0.01246 -1.52183 D27 1.67815 0.00007 0.00174 0.01700 0.01873 1.69688 D28 -0.00519 -0.00002 -0.00025 -0.00029 -0.00054 -0.00573 D29 3.14071 -0.00001 0.00036 -0.00057 -0.00020 3.14051 D30 3.06778 -0.00001 -0.00048 -0.00607 -0.00655 3.06123 D31 -0.06951 -0.00001 0.00013 -0.00634 -0.00621 -0.07572 D32 1.46401 0.00003 0.00084 0.01182 0.01266 1.47667 D33 1.16628 -0.00006 -0.00015 -0.00472 -0.00488 1.16140 D34 -1.99525 -0.00007 0.00085 -0.00740 -0.00655 -2.00180 D35 -0.01626 0.00000 0.00042 -0.00116 -0.00074 -0.01700 D36 3.13270 0.00000 0.00092 0.00003 0.00094 3.13365 D37 -3.13845 0.00001 -0.00056 0.00145 0.00089 -3.13755 D38 0.01052 0.00000 -0.00006 0.00263 0.00258 0.01310 D39 -3.12225 0.00000 -0.00085 0.00013 -0.00072 -3.12297 D40 0.02309 -0.00001 -0.00019 0.00034 0.00015 0.02324 D41 0.00018 -0.00000 0.00012 -0.00244 -0.00232 -0.00214 D42 -3.13766 -0.00001 0.00078 -0.00223 -0.00145 -3.13912 D43 -0.01403 -0.00000 0.00004 -0.00095 -0.00091 -0.01494 D44 3.13257 -0.00000 -0.00042 -0.00093 -0.00135 3.13122 D45 3.13483 -0.00001 0.00053 0.00022 0.00075 3.13558 D46 -0.00175 -0.00001 0.00008 0.00024 0.00031 -0.00144 D47 0.00635 0.00000 -0.00008 -0.00097 -0.00105 0.00530 D48 -3.09190 0.00000 -0.00025 -0.00237 -0.00262 -3.09452 D49 -3.14033 0.00000 0.00039 -0.00100 -0.00061 -3.14094 D50 0.04460 0.00000 0.00021 -0.00239 -0.00218 0.04242 D51 0.00434 0.00000 0.00014 0.00117 0.00130 0.00564 D52 3.13533 0.00000 -0.00022 0.00188 0.00167 3.13699 D53 3.10260 -0.00000 0.00031 0.00256 0.00288 3.10547 D54 -0.04960 -0.00000 -0.00004 0.00328 0.00324 -0.04636 D55 -1.63009 0.00001 0.00034 -0.00152 -0.00118 -1.63127 D56 1.55631 0.00002 0.00016 -0.00294 -0.00279 1.55352 D57 -0.00764 -0.00000 -0.00016 0.00056 0.00040 -0.00724 D58 3.13027 0.00001 -0.00081 0.00035 -0.00045 3.12981 D59 -3.13880 -0.00000 0.00019 -0.00014 0.00004 -3.13876 D60 -0.00089 0.00001 -0.00046 -0.00035 -0.00082 -0.00171 D61 0.01299 -0.00001 0.00055 -0.00049 0.00006 0.01305 D62 -3.14075 0.00001 -0.00028 0.00046 0.00018 -3.14057 D63 -3.13284 -0.00001 -0.00005 -0.00022 -0.00027 -3.13311 D64 -0.00339 0.00000 -0.00088 0.00073 -0.00015 -0.00354 D65 -1.44982 0.00004 -0.00021 0.01540 0.01519 -1.43463 D66 1.99296 0.00001 0.00116 -0.01628 -0.01513 1.97784 D67 -1.16942 0.00002 0.00147 -0.01181 -0.01034 -1.17976 D68 -0.02190 0.00001 0.00096 0.00326 0.00422 -0.01768 D69 3.12016 0.00002 0.00087 0.00209 0.00296 3.12312 D70 3.13968 0.00000 0.00067 -0.00105 -0.00038 3.13930 D71 -0.00144 0.00001 0.00058 -0.00223 -0.00164 -0.00308 D72 -3.13232 -0.00001 -0.00071 -0.00278 -0.00349 -3.13581 D73 0.01772 -0.00001 -0.00077 -0.00156 -0.00233 0.01539 D74 -0.01097 -0.00001 -0.00041 0.00158 0.00117 -0.00980 D75 3.13906 -0.00001 -0.00047 0.00280 0.00233 3.14139 D76 3.14114 -0.00001 -0.00055 0.00294 0.00240 -3.13965 D77 0.01024 -0.00001 -0.00020 0.00110 0.00091 0.01114 D78 0.00000 -0.00000 -0.00064 0.00179 0.00115 0.00116 D79 -3.13090 0.00000 -0.00028 -0.00005 -0.00033 -3.13123 D80 -3.09988 0.00000 -0.00036 0.00781 0.00746 -3.09242 D81 -0.00646 -0.00000 -0.00037 0.00071 0.00035 -0.00611 D82 0.05258 0.00000 0.00000 0.00594 0.00594 0.05852 D83 -3.13719 0.00000 -0.00001 -0.00116 -0.00117 -3.13835 D84 -1.53669 -0.00001 -0.00125 0.02070 0.01944 -1.51724 D85 1.65467 -0.00001 -0.00124 0.02803 0.02679 1.68146 D86 -0.00595 0.00000 0.00053 -0.00136 -0.00083 -0.00678 D87 3.14100 0.00001 0.00026 -0.00003 0.00023 3.14123 D88 3.08750 0.00000 0.00053 -0.00843 -0.00790 3.07960 D89 -0.04874 0.00001 0.00025 -0.00710 -0.00685 -0.05559 D90 1.46316 0.00003 0.00025 0.00981 0.01004 1.47320 D91 1.14322 -0.00000 0.00137 -0.02770 -0.02635 1.11687 D92 -2.02773 -0.00001 0.00229 -0.03224 -0.02996 -2.05770 D93 -0.02299 -0.00001 0.00011 0.00099 0.00110 -0.02188 D94 3.12494 -0.00001 0.00041 -0.00035 0.00007 3.12501 D95 -3.13596 -0.00000 -0.00079 0.00545 0.00466 -3.13131 D96 0.01197 -0.00000 -0.00049 0.00410 0.00362 0.01558 D97 -3.11208 0.00001 -0.00024 0.00017 -0.00007 -3.11215 D98 0.02919 -0.00000 -0.00056 0.00064 0.00007 0.02926 D99 0.00132 0.00000 0.00064 -0.00413 -0.00348 -0.00217 D100 -3.14060 -0.00001 0.00032 -0.00366 -0.00334 3.13924 D101 -0.01676 0.00000 0.00006 -0.00179 -0.00173 -0.01849 D102 3.13154 -0.00001 -0.00012 -0.00051 -0.00064 3.13090 D103 3.13108 0.00000 0.00036 -0.00311 -0.00275 3.12833 D104 -0.00380 -0.00000 0.00017 -0.00183 -0.00166 -0.00546 D105 -3.09075 -0.00002 0.00018 0.00044 0.00061 -3.09014 D106 0.00771 -0.00000 0.00022 -0.00062 -0.00041 0.00730 D107 0.04401 -0.00001 0.00037 -0.00086 -0.00050 0.04351 D108 -3.14072 0.00001 0.00041 -0.00192 -0.00152 3.14095 D109 3.10403 0.00002 -0.00004 -0.00040 -0.00043 3.10360 D110 -0.04512 0.00001 0.00019 0.00074 0.00093 -0.04419 D111 0.00557 0.00000 -0.00006 0.00060 0.00054 0.00611 D112 3.13961 -0.00000 0.00016 0.00174 0.00190 3.14151 D113 -0.01015 -0.00000 -0.00038 0.00184 0.00146 -0.00869 D114 3.13177 0.00001 -0.00005 0.00138 0.00132 3.13309 D115 3.13887 0.00001 -0.00060 0.00072 0.00012 3.13899 D116 -0.00240 0.00002 -0.00028 0.00026 -0.00002 -0.00242 D117 0.01491 0.00000 -0.00015 0.00021 0.00006 0.01497 D118 -3.13502 0.00000 -0.00009 -0.00099 -0.00108 -3.13610 D119 -3.13195 0.00000 0.00012 -0.00110 -0.00097 -3.13292 D120 0.00131 -0.00000 0.00018 -0.00230 -0.00211 -0.00080 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.139448 0.001800 NO RMS Displacement 0.034821 0.001200 NO Predicted change in Energy=-5.098909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.536027 -2.317962 -0.544754 2 16 0 4.268093 -1.440961 1.371135 3 6 0 3.732491 0.193906 0.925941 4 6 0 2.429808 0.609378 1.195653 5 9 0 1.563248 -0.224083 1.781641 6 6 0 2.008486 1.890807 0.880169 7 9 0 0.750475 2.241466 1.168636 8 6 0 2.869450 2.803425 0.274475 9 16 0 2.363697 4.478112 -0.034215 10 16 0 1.431405 4.310060 -1.932192 11 6 0 -0.211184 3.805214 -1.473059 12 6 0 -1.070201 4.651519 -0.770497 13 9 0 -0.659842 5.872645 -0.406338 14 6 0 -2.349704 4.250397 -0.427015 15 6 0 -2.831634 2.990266 -0.787511 16 6 0 -1.976743 2.148276 -1.499656 17 6 0 -0.690761 2.545500 -1.832350 18 9 0 0.089861 1.691823 -2.504192 19 9 0 -2.384750 0.926547 -1.866696 20 9 0 -3.124627 5.099953 0.257304 21 6 0 4.173801 2.386477 0.000497 22 6 0 4.597678 1.111010 0.326731 23 9 0 5.859584 0.759047 0.044276 24 9 0 5.044134 3.221829 -0.581991 25 16 0 -4.497749 2.500724 -0.409260 26 16 0 -4.233261 1.507497 1.448584 27 6 0 -3.708418 -0.102832 0.907246 28 6 0 -2.414277 -0.552510 1.173421 29 9 0 -1.546101 0.230995 1.821814 30 6 0 -2.000572 -1.814656 0.775381 31 9 0 -0.749557 -2.197856 1.057540 32 6 0 -2.857994 -2.671752 0.084838 33 16 0 -2.351806 -4.316386 -0.359845 34 16 0 -1.392205 -3.986683 -2.222178 35 6 0 0.245631 -3.522195 -1.707515 36 6 0 1.083382 -4.405067 -1.023957 37 9 0 0.653231 -5.634605 -0.714561 38 6 0 2.362303 -4.033405 -0.647975 39 6 0 2.867915 -2.769001 -0.958526 40 6 0 2.035434 -1.890835 -1.653090 41 6 0 0.748143 -2.257967 -2.015974 42 9 0 -0.009723 -1.372281 -2.672313 43 9 0 2.466310 -0.665356 -1.977909 44 9 0 3.115803 -4.917598 0.016240 45 6 0 -4.150735 -2.218356 -0.185854 46 6 0 -4.568585 -0.964228 0.224741 47 9 0 -5.820328 -0.580160 -0.054613 48 9 0 -5.016376 -2.997116 -0.845305 49 17 0 2.902041 2.587379 4.115567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.124041 0.000000 3 C 3.019618 1.777036 0.000000 4 C 4.004310 2.759344 1.393681 0.000000 5 F 4.316695 2.994244 2.369083 1.337522 0.000000 6 C 5.112006 4.055558 2.419455 1.385317 2.341719 7 F 6.168832 5.096559 3.625441 2.341922 2.667453 8 C 5.447680 4.601487 2.824683 2.419855 3.625399 9 S 7.153061 6.374728 4.598904 4.060055 5.103791 10 S 7.449452 7.213392 5.514222 4.947249 5.862456 11 C 7.803271 7.461616 5.860829 4.930540 5.475117 12 C 8.947313 8.378680 6.768609 5.696903 6.100816 13 F 9.700631 8.996265 7.301756 6.309856 6.848319 14 C 9.516853 8.911798 7.434966 6.223649 6.341161 15 C 9.083977 8.643012 7.337798 6.106090 6.020595 16 C 7.954577 7.753841 6.503725 5.389860 5.378339 17 C 7.254686 7.123512 5.718682 4.759761 5.080559 18 F 6.299695 6.503085 5.222865 4.509533 4.920358 19 F 7.757031 7.768460 6.764335 5.714766 5.497363 20 F 10.693661 9.933605 8.457922 7.203993 7.255697 21 C 4.749763 4.066549 2.420448 2.761882 4.099083 22 C 3.538521 2.777042 1.395952 2.388791 3.620359 23 F 3.400992 3.022157 2.370916 3.620971 4.737455 24 F 5.563168 5.114543 3.628028 4.101173 5.438532 25 S 10.239493 9.774799 8.651071 7.358260 6.997164 26 S 9.772816 8.998468 8.090234 6.728081 6.058780 27 C 8.659445 8.101266 7.446847 6.186133 5.345066 28 C 7.373986 6.744072 6.196866 4.981530 4.037141 29 F 7.006434 6.066581 5.354204 4.042661 3.142732 30 C 6.687541 6.307990 6.076595 5.067627 4.030298 31 F 5.524416 5.084097 5.081988 4.243583 3.125567 32 C 7.429206 7.345102 7.235602 6.321438 5.330817 33 S 7.174269 7.422091 7.682100 7.038932 6.054797 34 S 6.382971 7.171581 7.324649 6.885720 6.238784 35 C 4.605398 5.476297 5.736087 5.501719 4.978742 36 C 4.062807 4.966365 5.654241 5.646609 5.057893 37 F 5.109311 5.916418 6.792983 6.767013 6.027678 38 C 2.771007 3.798633 4.714318 4.995895 4.588296 39 C 1.776863 3.025147 3.616287 4.030617 3.960718 40 C 2.768359 3.785907 3.725259 3.810766 3.846869 41 C 4.064006 4.952782 4.855190 4.622144 4.384399 42 F 5.107314 5.886756 5.422595 4.983919 4.861101 43 F 3.011439 3.881248 3.282361 3.420201 3.891588 44 F 3.014939 3.905191 5.228320 5.692896 5.249396 45 C 8.694744 8.596816 8.318675 7.294395 6.363786 46 C 9.236811 8.923473 8.410756 7.238536 6.369547 47 F 10.512577 10.224968 9.634159 8.428695 7.616811 48 F 9.581231 9.671380 9.479589 8.521618 7.608023 49 Cl 6.960666 5.062166 4.073337 3.558284 3.891516 6 7 8 9 10 6 C 0.000000 7 F 1.337447 0.000000 8 C 1.393197 2.367568 0.000000 9 S 2.767024 3.008641 1.776416 0.000000 10 S 3.754355 3.789180 3.034354 2.121256 0.000000 11 C 3.758932 3.216932 3.680729 3.025405 1.778699 12 C 4.452476 3.589353 4.475295 3.516225 2.779237 13 F 4.962873 4.201785 4.726470 3.350371 3.023775 14 C 5.125448 4.024055 5.461263 4.735219 4.070123 15 C 5.236098 4.149544 5.802162 5.456427 4.607130 16 C 4.648861 3.816568 5.202149 5.139560 4.059048 17 C 3.882308 3.342980 4.144918 4.037077 2.761744 18 F 3.895461 3.772027 4.084454 4.362857 2.997013 19 F 5.270255 4.557619 5.976111 6.206396 5.100538 20 F 6.085674 4.900806 6.418980 5.531128 5.116175 21 C 2.389164 3.620047 1.396510 2.766337 3.867324 22 C 2.760126 4.097281 2.419457 4.056887 5.036064 23 F 4.100068 5.437347 3.629514 5.104785 6.010398 24 F 3.622802 4.739337 2.374415 3.010490 4.007381 25 S 6.660760 5.486422 7.405049 7.150536 6.383407 26 S 6.279285 5.045266 7.314812 7.385330 7.167457 27 C 6.054611 5.044381 7.219077 7.664331 7.345325 28 C 5.061287 4.221609 6.323621 7.042342 6.933880 29 F 4.034446 3.121361 5.339359 6.063775 6.292604 30 C 5.460218 4.916812 6.730134 7.700729 7.524731 31 F 4.935121 4.687218 6.222798 7.446665 7.486525 32 C 6.718044 6.191557 7.925726 8.854421 8.438782 33 S 7.686289 7.413894 8.851869 9.984248 9.549897 34 S 7.465530 7.408005 8.396460 9.515605 8.768854 35 C 6.253348 6.461185 7.129248 8.443403 7.924693 36 C 6.642255 7.006761 7.539120 9.029378 8.769233 37 F 7.810999 8.098665 8.780100 10.278891 10.049106 38 C 6.128353 6.728453 6.917395 8.533618 8.492891 39 C 5.082641 5.840647 5.707208 7.323199 7.288669 40 C 4.551807 5.166156 5.142681 6.579666 6.236493 41 C 5.214253 5.512408 5.946746 7.205008 6.604002 42 F 5.228866 5.328223 5.865979 6.842498 5.908775 43 F 3.861630 4.614591 4.155502 5.499431 5.082114 44 F 6.951755 7.627253 7.729267 9.425899 9.580358 45 C 7.480484 6.763618 8.643680 9.343635 8.765284 46 C 7.199907 6.281704 8.337988 8.817180 8.274681 47 F 8.262555 7.254885 9.331087 9.621060 8.945791 48 F 8.730277 8.047066 9.853245 10.535767 9.805612 49 Cl 3.428039 3.665146 3.847301 4.591882 6.458002 11 12 13 14 15 11 C 0.000000 12 C 1.395612 0.000000 13 F 2.369273 1.338714 0.000000 14 C 2.421913 1.384199 2.342595 0.000000 15 C 2.828581 2.421300 3.629060 1.396475 0.000000 16 C 2.421436 2.760384 4.098841 2.389261 1.395326 17 C 1.394978 2.388896 3.619995 2.762921 2.423395 18 F 2.370715 3.620945 4.737332 4.100298 3.628785 19 F 3.628507 4.099403 5.438000 3.622415 2.371346 20 F 3.627486 2.340542 2.666954 1.338112 2.372396 21 C 4.838623 5.764061 5.973524 6.798021 7.075425 22 C 5.798546 6.772294 7.131064 7.660941 7.743889 23 F 6.959573 7.989813 8.297882 8.933311 9.011519 24 F 5.362155 6.282089 6.292299 7.466647 7.881851 25 S 4.605215 4.062573 5.108756 2.770518 1.777264 26 S 5.476550 4.981380 5.938399 3.819576 3.027092 27 C 5.759281 5.690243 6.835616 4.751522 3.634310 28 C 5.554028 5.715529 6.845166 5.062952 4.070713 29 F 5.041153 5.146609 6.130116 4.675318 4.009332 30 C 6.311920 6.713178 7.892314 6.192942 5.120603 31 F 6.536867 7.096370 8.202681 6.807668 5.886924 32 C 7.168245 7.586705 8.836280 6.959633 5.728886 33 S 8.472420 9.068322 10.328662 8.567047 7.334869 34 S 7.916416 8.765249 10.051864 8.484627 7.266914 35 C 7.345378 8.331808 9.527642 8.293892 7.261413 36 C 8.323840 9.312568 10.442780 9.330568 8.371034 37 F 9.509612 10.429654 11.586024 10.335065 9.302581 38 C 8.291414 9.339433 10.359613 9.532744 8.736613 39 C 7.277768 8.402871 9.350296 8.762306 8.104521 40 C 6.125739 7.295638 8.312071 7.645092 6.947138 41 C 6.162567 7.252488 8.407152 7.381074 6.470539 42 F 5.318388 6.405285 7.618808 6.490869 5.526977 43 F 5.235441 6.498762 7.415397 7.054353 6.545902 44 F 9.453798 10.474234 11.439554 10.682714 9.927353 45 C 7.311659 7.551602 8.814718 6.719125 5.406641 46 C 6.679599 6.690725 7.900593 5.704431 4.436179 47 F 7.259889 7.102581 8.270007 5.959714 4.713531 48 F 8.351985 8.606946 9.891650 7.733858 6.373789 49 Cl 6.512145 6.626689 6.627791 7.140134 7.554967 16 17 18 19 20 16 C 0.000000 17 C 1.386443 0.000000 18 F 2.342712 1.337725 0.000000 19 F 1.339332 2.343456 2.667537 0.000000 20 F 3.621732 4.100682 5.438212 4.740898 0.000000 21 C 6.335329 5.200825 4.840927 6.973693 7.790762 22 C 6.901785 5.889566 5.354613 7.321165 8.691979 23 F 8.106893 7.044158 6.376085 8.464568 9.980225 24 F 7.161518 5.908455 5.529972 7.880806 8.423802 25 S 2.769233 4.064523 5.107762 3.011132 3.014260 26 S 3.767570 4.938753 5.860700 3.839997 3.943851 27 C 3.722816 4.860586 5.411619 3.241368 5.275624 28 C 3.825051 4.647885 4.983230 3.380945 5.770113 29 F 3.859220 4.409246 4.850228 3.846066 5.352213 30 C 4.569595 5.246602 5.236498 3.826534 7.024509 31 F 5.189807 5.554669 5.340427 4.581147 7.716175 32 C 5.149746 5.965922 5.868024 4.120703 7.778189 33 S 6.575081 7.211992 6.830706 5.455275 9.468134 34 S 6.204953 6.581292 5.875498 5.025071 9.576851 35 C 6.093964 6.140793 5.276831 5.170643 9.463646 36 C 7.248239 7.218827 6.352185 6.415938 10.473509 37 F 8.252658 8.364800 7.562850 7.321575 11.421360 38 C 7.600386 7.348873 6.433333 6.972870 10.693183 39 C 6.924100 6.455360 5.477739 6.486320 9.965403 40 C 5.695220 5.210119 4.164741 5.246074 8.896458 41 C 5.206397 5.017714 4.033923 4.469724 8.620043 42 F 4.199835 4.064278 3.070328 3.402114 7.757261 43 F 5.280717 4.505317 3.388329 5.106790 8.336279 44 F 8.840732 8.579338 7.693721 8.243516 11.804762 45 C 5.051712 6.113649 6.216659 3.979240 7.403171 46 C 4.402144 5.620261 6.016876 3.566269 6.233808 47 F 4.930076 6.264387 6.789159 4.166173 6.295059 48 F 6.011872 7.099704 7.128234 4.833614 8.387908 49 Cl 7.451582 6.948935 7.247868 8.154508 7.584192 21 22 23 24 25 21 C 0.000000 22 C 1.383082 0.000000 23 F 2.343567 1.340173 0.000000 24 F 1.339621 2.341080 2.668794 0.000000 25 S 8.681978 9.230373 10.512539 9.570651 0.000000 26 S 8.576028 8.910738 10.217523 9.650504 2.123214 27 C 8.315542 8.414371 9.645424 9.480420 3.022372 28 C 7.308637 7.256149 8.452924 8.541370 4.020942 29 F 6.378133 6.384021 7.634308 7.625914 4.340689 30 C 7.508186 7.231716 8.303043 8.765645 5.124625 31 F 6.809765 6.330529 7.311000 8.101105 6.186849 32 C 8.662501 8.363901 9.368468 9.880414 5.448618 33 S 9.361718 8.844397 9.661794 10.562858 7.147063 34 S 8.748593 8.268138 8.958081 9.802006 7.417380 35 C 7.297961 6.674209 7.274220 8.353101 7.775647 36 C 7.531618 6.678454 7.114865 8.605372 8.900384 37 F 8.788826 7.883290 8.280140 9.886052 9.633763 38 C 6.702009 5.693150 5.973089 7.735308 9.476927 39 C 5.404074 4.438294 4.733162 6.384963 9.073297 40 C 5.059877 4.415412 4.952479 6.028172 7.969654 41 C 6.113276 5.626472 6.282820 7.109149 7.262648 42 F 6.226880 6.032341 6.809638 7.142601 6.345389 43 F 4.017872 3.606878 4.199103 4.868672 7.809151 44 F 7.380319 6.215824 6.305031 8.386096 10.638549 45 C 9.515100 9.374549 10.446262 10.691032 4.737093 46 C 9.365192 9.398797 10.571137 10.515619 3.523190 47 F 10.425286 10.561265 11.756853 11.522577 3.371473 48 F 10.684466 10.520476 11.540651 11.830405 5.539437 49 Cl 4.311791 4.405693 5.353995 5.201744 8.674011 26 27 28 29 30 26 S 0.000000 27 C 1.778107 0.000000 28 C 2.761891 1.395658 0.000000 29 F 2.998263 2.371389 1.337170 0.000000 30 C 4.058916 2.421667 1.386579 2.342275 0.000000 31 F 5.100857 3.628577 2.343477 2.667942 1.338467 32 C 4.606222 2.828237 2.423445 3.628235 1.395219 33 S 6.381841 4.604341 4.064674 5.107590 2.769613 34 S 7.192503 5.499312 4.936423 5.845200 3.751423 35 C 7.437690 5.844957 4.918733 5.454622 3.758443 36 C 8.326978 6.723104 5.648389 6.041992 4.411193 37 F 8.920012 7.228745 6.229107 6.758367 4.884118 38 C 8.865586 7.397417 6.184645 6.289721 5.097398 39 C 8.631878 7.337420 6.112249 6.017791 5.255414 40 C 7.775962 6.537898 5.438769 5.422593 4.710905 41 C 7.141167 5.748979 4.804345 5.117334 3.942540 42 F 6.566063 5.301423 4.609075 5.012796 4.005718 43 F 7.832394 6.838700 5.810658 5.598284 5.371642 44 F 9.866215 8.399158 7.139667 7.176452 6.031736 45 C 4.069420 2.421974 2.763686 4.100509 2.389592 46 C 2.778427 1.395601 2.389675 3.621409 2.760638 47 F 3.022696 2.369215 3.620775 4.737928 4.099196 48 F 5.115343 3.627544 4.101497 5.438477 3.622142 49 Cl 7.693600 7.824879 6.839471 5.531711 7.387176 31 32 33 34 35 31 F 0.000000 32 C 2.369859 0.000000 33 S 3.010707 1.777299 0.000000 34 S 3.790706 3.033134 2.120807 0.000000 35 C 3.223322 3.683513 3.032100 1.778520 0.000000 36 C 3.544585 4.446151 3.499919 2.781962 1.395902 37 F 4.113320 4.663286 3.300572 3.028592 2.369466 38 C 3.995209 5.444503 4.731376 4.071440 2.421623 39 C 4.180530 5.821005 5.477072 4.607406 2.829251 40 C 3.898455 5.251272 5.177225 4.057727 2.422332 41 C 3.419533 4.193907 4.073026 2.758998 1.394969 42 F 3.891109 4.171709 4.415951 2.991484 2.370269 43 F 4.680204 6.052170 6.257986 5.096961 3.628507 44 F 4.839660 6.382380 5.513406 5.118521 3.627170 45 C 3.621390 1.396432 2.769142 3.857860 4.831510 46 C 4.098825 2.421018 4.061134 5.021158 5.783898 47 F 5.437513 3.628998 5.107171 5.992579 6.941434 48 F 4.739766 2.372687 3.012652 4.001204 5.357969 49 Cl 6.751605 8.779706 9.761875 10.090880 8.848260 36 37 38 39 40 36 C 0.000000 37 F 1.338849 0.000000 38 C 1.383883 2.342904 0.000000 39 C 2.421890 3.629880 1.396712 0.000000 40 C 2.761082 4.099650 2.389081 1.395214 0.000000 41 C 2.388833 3.619995 2.762084 2.423383 1.386934 42 F 3.620739 4.737057 4.099516 3.628870 2.343156 43 F 4.099750 5.438449 3.622609 2.371867 1.339014 44 F 2.339964 2.666913 1.338185 2.372358 3.621485 45 C 5.734118 5.918478 6.776992 7.082492 6.366219 46 C 6.733747 7.068385 7.630117 7.743310 6.928052 47 F 7.951777 8.239533 8.901260 9.005201 8.123176 48 F 6.262691 6.254429 7.453706 7.888403 7.183620 49 Cl 8.866597 9.797361 8.174193 7.378238 7.354102 41 42 43 44 45 41 C 0.000000 42 F 1.337753 0.000000 43 F 2.343065 2.666960 0.000000 44 F 4.099919 5.437508 4.741311 0.000000 45 C 5.229715 4.903704 7.029122 7.754310 0.000000 46 C 5.912881 5.416886 7.377719 8.644213 1.384205 47 F 7.057392 6.422066 8.507331 9.933419 2.342744 48 F 5.928448 5.571770 7.918995 8.400169 1.338162 49 Cl 8.106321 8.380488 6.921026 8.554230 9.557143 46 47 48 49 46 C 0.000000 47 F 1.338809 0.000000 48 F 2.340545 2.667061 0.000000 49 Cl 9.141263 10.173663 10.885687 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946402 4.121348 -0.442182 2 16 0 -3.246863 3.107653 1.400017 3 6 0 -3.382250 1.424896 0.845169 4 6 0 -2.394493 0.494090 1.161840 5 9 0 -1.325468 0.861256 1.876919 6 6 0 -2.502504 -0.827349 0.760298 7 9 0 -1.530775 -1.681819 1.098512 8 6 0 -3.596736 -1.267690 0.018844 9 16 0 -3.788755 -2.981849 -0.405938 10 16 0 -2.688447 -3.109479 -2.215016 11 6 0 -1.035953 -3.354654 -1.604343 12 6 0 -0.668699 -4.517661 -0.925909 13 9 0 -1.573844 -5.478182 -0.701704 14 6 0 0.623105 -4.700707 -0.463584 15 6 0 1.608767 -3.734507 -0.675882 16 6 0 1.244440 -2.576597 -1.363956 17 6 0 -0.052714 -2.387927 -1.815638 18 9 0 -0.348765 -1.252307 -2.457689 19 9 0 2.147975 -1.614397 -1.591126 20 9 0 0.914439 -5.830915 0.190861 21 6 0 -4.584991 -0.334618 -0.302043 22 6 0 -4.482775 0.981863 0.109474 23 9 0 -5.458098 1.838796 -0.222905 24 9 0 -5.658554 -0.702138 -1.014065 25 16 0 3.284293 -3.998847 -0.145408 26 16 0 3.266983 -3.089367 1.773077 27 6 0 3.498411 -1.378870 1.346104 28 6 0 2.480045 -0.450101 1.565603 29 9 0 1.309445 -0.839371 2.081534 30 6 0 2.656745 0.890074 1.256880 31 9 0 1.648936 1.739715 1.489102 32 6 0 3.851637 1.353008 0.705010 33 16 0 4.104538 3.081641 0.378422 34 16 0 3.280535 3.281314 -1.565536 35 6 0 1.553768 3.507424 -1.204585 36 6 0 1.085467 4.618323 -0.500923 37 9 0 1.946292 5.541108 -0.053749 38 6 0 -0.264016 4.788166 -0.245617 39 6 0 -1.207454 3.864933 -0.702089 40 6 0 -0.740951 2.761097 -1.416612 41 6 0 0.613013 2.582953 -1.658758 42 9 0 1.004958 1.501001 -2.340917 43 9 0 -1.599279 1.843152 -1.878792 44 9 0 -0.653373 5.866522 0.444522 45 6 0 4.867660 0.421687 0.480594 46 6 0 4.696762 -0.913605 0.802793 47 9 0 5.704604 -1.764491 0.573328 48 9 0 6.035106 0.808303 -0.046923 49 17 0 -3.913189 -1.270003 3.853108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512845 0.0490568 0.0306659 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9785.5340434663 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9785.3583825950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.03D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.85D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994921 -0.000408 -0.000827 -0.100653 Ang= -11.55 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81526107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 5202. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 5213 5134. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 5202. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-13 for 3206 3192. Error on total polarization charges = 0.03213 SCF Done: E(RB3LYP) = -6158.91719473 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000194290 0.000120154 0.000081536 2 16 -0.000001570 -0.000019521 -0.000074252 3 6 -0.000035214 0.000165339 -0.000049735 4 6 -0.000094044 -0.000332070 -0.000123678 5 9 -0.000120091 0.000196937 0.000029658 6 6 0.000017889 0.000271619 0.000072763 7 9 -0.000149748 -0.000092336 -0.000134038 8 6 -0.000018614 -0.000001718 -0.000169389 9 16 0.000070470 -0.000069701 0.000183077 10 16 -0.000016990 0.000006881 -0.000050048 11 6 -0.000011711 0.000013550 -0.000087451 12 6 0.000083654 -0.000043120 0.000138230 13 9 0.000026514 -0.000009363 -0.000008957 14 6 -0.000107873 0.000024254 0.000122603 15 6 0.000050160 0.000120003 0.000102379 16 6 -0.000182903 -0.000004270 -0.000145682 17 6 0.000094288 0.000058022 0.000174196 18 9 0.000039813 -0.000166461 -0.000119465 19 9 0.000015656 -0.000060746 -0.000025036 20 9 0.000039207 -0.000056123 -0.000023784 21 6 -0.000056428 -0.000004417 -0.000029868 22 6 0.000150153 0.000025505 -0.000005580 23 9 -0.000047416 -0.000025598 -0.000009319 24 9 0.000000835 0.000025465 -0.000006484 25 16 -0.000017139 -0.000116823 -0.000021246 26 16 0.000046852 0.000141203 -0.000127129 27 6 0.000150113 -0.000033010 -0.000073223 28 6 0.000019582 0.000050965 0.000193212 29 9 -0.000106170 0.000061276 0.000066573 30 6 0.000157766 -0.000089047 -0.000084631 31 9 0.000005129 0.000017957 -0.000066128 32 6 -0.000072394 0.000079994 0.000076060 33 16 0.000029720 -0.000063526 -0.000029777 34 16 -0.000014899 -0.000011821 0.000009093 35 6 -0.000000797 -0.000014549 0.000038133 36 6 -0.000086321 0.000051701 -0.000015097 37 9 0.000014170 -0.000008111 0.000009047 38 6 0.000057515 -0.000052145 0.000046395 39 6 -0.000066524 -0.000286850 -0.000134734 40 6 0.000075578 0.000042561 -0.000071117 41 6 0.000009131 0.000005930 0.000161192 42 9 -0.000135558 0.000182540 -0.000007953 43 9 -0.000028437 0.000024545 0.000075512 44 9 -0.000037508 0.000037967 -0.000005368 45 6 0.000008987 -0.000188309 -0.000044718 46 6 -0.000139437 0.000090568 -0.000038584 47 9 0.000073748 -0.000045132 -0.000002575 48 9 -0.000037175 0.000054016 0.000015729 49 17 0.000153741 -0.000074187 0.000189658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332070 RMS 0.000095491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644698 RMS 0.000105182 Search for a local minimum. Step number 31 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 9.05D-05 DEPred=-5.10D-06 R=-1.77D+01 Trust test=-1.77D+01 RLast= 9.77D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00075 0.00529 0.00597 0.01000 0.01160 Eigenvalues --- 0.01309 0.01490 0.01569 0.01685 0.01699 Eigenvalues --- 0.01797 0.01962 0.02041 0.02103 0.02127 Eigenvalues --- 0.02169 0.02211 0.02233 0.02260 0.02290 Eigenvalues --- 0.02309 0.02332 0.02340 0.02343 0.02378 Eigenvalues --- 0.02397 0.02407 0.02421 0.02425 0.02432 Eigenvalues --- 0.02448 0.02484 0.02503 0.02535 0.02563 Eigenvalues --- 0.02687 0.02738 0.02797 0.02902 0.02958 Eigenvalues --- 0.03105 0.03430 0.04352 0.04789 0.09427 Eigenvalues --- 0.09645 0.11055 0.12954 0.13747 0.16144 Eigenvalues --- 0.17984 0.20076 0.21994 0.23924 0.24151 Eigenvalues --- 0.24694 0.24846 0.24927 0.24951 0.24985 Eigenvalues --- 0.24988 0.24994 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25005 0.25017 0.25024 0.25055 Eigenvalues --- 0.25076 0.25086 0.25157 0.25180 0.25268 Eigenvalues --- 0.25320 0.25487 0.25858 0.26041 0.26479 Eigenvalues --- 0.26632 0.27349 0.27743 0.28021 0.28735 Eigenvalues --- 0.29005 0.29278 0.29658 0.29746 0.29855 Eigenvalues --- 0.30063 0.30369 0.30945 0.33402 0.33584 Eigenvalues --- 0.42572 0.43417 0.43464 0.44075 0.44444 Eigenvalues --- 0.44702 0.45305 0.45432 0.46760 0.47276 Eigenvalues --- 0.47437 0.48114 0.48353 0.48906 0.49228 Eigenvalues --- 0.49410 0.49854 0.50095 0.50193 0.50373 Eigenvalues --- 0.50815 0.50935 0.52074 0.52832 0.53426 Eigenvalues --- 0.54028 0.54317 0.54694 0.54969 0.55478 Eigenvalues --- 0.56084 0.56488 0.56703 0.56885 0.56997 Eigenvalues --- 0.57123 0.57491 0.58277 0.58685 0.59730 Eigenvalues --- 0.60219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.17450544D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.15333 -0.23972 0.93857 -0.13451 0.51939 RFO-DIIS coefs: -0.56868 0.24810 0.02248 0.12219 -0.06114 Iteration 1 RMS(Cart)= 0.03238528 RMS(Int)= 0.00015160 Iteration 2 RMS(Cart)= 0.00027236 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01386 -0.00015 -0.00168 -0.00013 -0.00181 4.01205 R2 3.35778 0.00009 0.00114 0.00007 0.00121 3.35899 R3 3.35811 0.00005 0.00053 -0.00004 0.00049 3.35861 R4 2.63367 0.00012 0.00005 0.00005 0.00009 2.63377 R5 2.63797 0.00005 0.00029 -0.00008 0.00021 2.63818 R6 2.52755 -0.00003 0.00016 -0.00005 0.00012 2.52766 R7 2.61787 -0.00002 0.00058 -0.00014 0.00045 2.61831 R8 2.52741 0.00009 0.00057 -0.00002 0.00055 2.52796 R9 2.63276 -0.00002 0.00031 -0.00011 0.00020 2.63296 R10 6.47806 0.00020 0.04752 -0.00045 0.04707 6.52512 R11 3.35694 -0.00023 -0.00041 -0.00008 -0.00049 3.35645 R12 2.63902 -0.00008 -0.00016 0.00005 -0.00011 2.63891 R13 4.00859 0.00004 0.00101 0.00018 0.00120 4.00979 R14 3.36125 -0.00003 -0.00029 0.00005 -0.00024 3.36101 R15 2.63733 -0.00001 0.00002 -0.00001 0.00000 2.63733 R16 2.63613 0.00011 0.00018 0.00002 0.00020 2.63633 R17 2.52980 -0.00001 -0.00002 -0.00000 -0.00002 2.52978 R18 2.61576 0.00001 -0.00007 0.00000 -0.00007 2.61569 R19 2.63896 -0.00005 -0.00001 -0.00004 -0.00004 2.63891 R20 2.52867 -0.00007 -0.00016 -0.00001 -0.00017 2.52849 R21 2.63678 0.00009 -0.00008 -0.00000 -0.00008 2.63670 R22 3.35854 -0.00003 0.00014 -0.00001 0.00013 3.35868 R23 2.62000 0.00012 0.00038 0.00001 0.00039 2.62038 R24 2.53097 0.00006 -0.00040 -0.00002 -0.00043 2.53055 R25 2.52793 0.00019 0.00032 0.00000 0.00032 2.52826 R26 2.61365 -0.00005 -0.00019 0.00001 -0.00018 2.61346 R27 2.53152 0.00002 -0.00015 0.00000 -0.00015 2.53137 R28 2.53256 -0.00004 -0.00012 -0.00006 -0.00018 2.53238 R29 4.01229 -0.00010 -0.00140 0.00003 -0.00137 4.01092 R30 3.36014 -0.00002 0.00055 -0.00001 0.00054 3.36068 R31 2.63741 -0.00003 -0.00028 0.00002 -0.00026 2.63715 R32 2.63730 0.00003 0.00019 -0.00001 0.00019 2.63749 R33 2.52688 -0.00000 -0.00006 0.00002 -0.00004 2.52684 R34 2.62025 0.00016 0.00035 0.00005 0.00041 2.62066 R35 2.52934 -0.00002 0.00021 -0.00003 0.00018 2.52952 R36 2.63658 0.00011 0.00014 -0.00004 0.00010 2.63668 R37 3.35861 -0.00003 0.00001 -0.00003 -0.00002 3.35859 R38 2.63887 -0.00003 -0.00004 0.00001 -0.00004 2.63884 R39 4.00774 -0.00011 0.00089 0.00023 0.00112 4.00887 R40 3.36092 -0.00004 -0.00029 0.00006 -0.00023 3.36069 R41 2.63787 -0.00002 -0.00030 0.00004 -0.00026 2.63761 R42 2.63611 0.00007 0.00042 0.00000 0.00042 2.63653 R43 2.53006 0.00001 -0.00003 -0.00003 -0.00006 2.53000 R44 2.61516 -0.00000 0.00015 0.00006 0.00021 2.61537 R45 2.63940 -0.00003 -0.00035 -0.00004 -0.00040 2.63901 R46 2.52880 -0.00004 -0.00018 -0.00002 -0.00020 2.52861 R47 2.63657 0.00004 0.00022 -0.00001 0.00021 2.63678 R48 2.62093 0.00002 0.00009 -0.00006 0.00003 2.62096 R49 2.53037 -0.00001 -0.00028 0.00001 -0.00026 2.53011 R50 2.52799 0.00020 0.00021 -0.00002 0.00019 2.52818 R51 2.61577 -0.00003 -0.00006 -0.00001 -0.00008 2.61569 R52 2.52876 -0.00001 -0.00014 0.00001 -0.00013 2.52863 R53 2.52998 -0.00008 -0.00017 -0.00000 -0.00017 2.52981 A1 1.76851 -0.00047 0.00082 -0.00023 0.00059 1.76911 A2 1.76390 -0.00011 0.00204 -0.00020 0.00184 1.76574 A3 2.10308 0.00018 0.00033 0.00015 0.00047 2.10355 A4 2.12369 -0.00025 -0.00073 -0.00019 -0.00091 2.12277 A5 2.05617 0.00007 0.00040 0.00004 0.00043 2.05660 A6 2.09972 0.00035 0.00087 0.00021 0.00108 2.10080 A7 2.11292 -0.00012 -0.00038 -0.00003 -0.00041 2.11251 A8 2.07047 -0.00023 -0.00046 -0.00020 -0.00066 2.06981 A9 2.07085 -0.00010 -0.00036 -0.00011 -0.00047 2.07038 A10 2.11413 0.00002 -0.00014 0.00003 -0.00011 2.11402 A11 1.46434 -0.00028 0.00500 -0.00013 0.00487 1.46921 A12 2.09821 0.00007 0.00049 0.00008 0.00057 2.09878 A13 1.55914 0.00020 -0.00380 0.00008 -0.00371 1.55542 A14 1.68719 0.00012 0.00208 -0.00014 0.00193 1.68913 A15 2.11431 -0.00006 -0.00124 0.00016 -0.00109 2.11322 A16 2.05659 0.00009 0.00025 0.00003 0.00028 2.05687 A17 2.10981 -0.00004 0.00133 -0.00018 0.00115 2.11096 A18 1.77820 -0.00035 -0.00292 -0.00026 -0.00318 1.77502 A19 1.76950 -0.00005 -0.00161 -0.00011 -0.00172 1.76778 A20 2.12497 -0.00019 -0.00039 -0.00021 -0.00059 2.12438 A21 2.10285 0.00017 0.00018 0.00022 0.00041 2.10326 A22 2.05517 0.00003 0.00023 -0.00001 0.00022 2.05540 A23 2.09602 -0.00006 -0.00003 -0.00002 -0.00005 2.09596 A24 2.11548 0.00004 0.00003 0.00002 0.00004 2.11552 A25 2.07165 0.00002 0.00002 0.00000 0.00002 2.07167 A26 2.11348 -0.00003 -0.00026 -0.00002 -0.00028 2.11320 A27 2.06944 0.00003 0.00010 -0.00001 0.00009 2.06953 A28 2.10026 0.00000 0.00016 0.00003 0.00019 2.10045 A29 2.05424 0.00007 0.00048 0.00003 0.00051 2.05476 A30 2.11430 -0.00007 -0.00039 -0.00004 -0.00043 2.11386 A31 2.11387 0.00000 -0.00015 0.00000 -0.00015 2.11373 A32 2.11516 -0.00004 -0.00026 -0.00001 -0.00027 2.11488 A33 2.09864 0.00007 0.00003 -0.00002 0.00000 2.09865 A34 2.06934 -0.00003 0.00023 0.00004 0.00027 2.06961 A35 2.11273 -0.00006 -0.00020 -0.00001 -0.00021 2.11252 A36 2.10020 0.00014 0.00011 0.00004 0.00015 2.10034 A37 2.07025 -0.00007 0.00010 -0.00003 0.00007 2.07031 A38 2.11216 -0.00004 0.00003 -0.00005 -0.00002 2.11214 A39 2.10127 -0.00000 -0.00044 0.00007 -0.00037 2.10089 A40 2.06975 0.00004 0.00041 -0.00002 0.00039 2.07014 A41 2.11432 -0.00002 -0.00016 -0.00002 -0.00018 2.11415 A42 2.09615 -0.00003 -0.00018 0.00001 -0.00017 2.09598 A43 2.07265 0.00005 0.00033 0.00001 0.00034 2.07299 A44 1.77042 -0.00025 0.00101 -0.00014 0.00086 1.77128 A45 1.76606 0.00017 0.00126 0.00005 0.00131 1.76737 A46 2.10300 -0.00003 -0.00006 -0.00000 -0.00005 2.10295 A47 2.12462 -0.00008 -0.00029 -0.00003 -0.00032 2.12430 A48 2.05546 0.00011 0.00028 0.00003 0.00030 2.05576 A49 2.10102 -0.00012 -0.00048 0.00003 -0.00045 2.10057 A50 2.11203 -0.00007 -0.00002 -0.00004 -0.00006 2.11197 A51 2.07013 0.00019 0.00050 0.00001 0.00051 2.07064 A52 2.07026 0.00006 -0.00013 0.00006 -0.00006 2.07020 A53 2.11519 -0.00009 -0.00034 0.00001 -0.00033 2.11486 A54 2.09769 0.00003 0.00045 -0.00008 0.00038 2.09807 A55 2.11445 0.00006 -0.00038 -0.00005 -0.00042 2.11402 A56 2.05488 0.00010 0.00034 0.00000 0.00034 2.05522 A57 2.11251 -0.00016 0.00033 0.00006 0.00039 2.11290 A58 1.77697 -0.00064 -0.00362 -0.00013 -0.00375 1.77322 A59 1.77539 0.00007 -0.00364 0.00017 -0.00347 1.77192 A60 2.12846 -0.00010 -0.00247 0.00010 -0.00238 2.12608 A61 2.09953 0.00006 0.00206 -0.00006 0.00200 2.10153 A62 2.05475 0.00004 0.00051 -0.00004 0.00047 2.05522 A63 2.09576 0.00002 -0.00002 0.00006 0.00004 2.09580 A64 2.11509 0.00002 0.00018 0.00001 0.00019 2.11528 A65 2.07233 -0.00004 -0.00017 -0.00007 -0.00024 2.07209 A66 2.11444 -0.00005 -0.00060 -0.00003 -0.00063 2.11382 A67 2.06891 0.00003 0.00021 -0.00000 0.00020 2.06912 A68 2.09980 0.00003 0.00040 0.00003 0.00043 2.10023 A69 2.11515 0.00008 -0.00131 0.00003 -0.00128 2.11387 A70 2.11333 -0.00014 0.00071 -0.00002 0.00069 2.11402 A71 2.05385 0.00006 0.00064 0.00001 0.00066 2.05450 A72 2.11466 -0.00000 -0.00004 0.00002 -0.00001 2.11464 A73 2.09995 -0.00001 -0.00036 0.00001 -0.00035 2.09960 A74 2.06856 0.00001 0.00039 -0.00004 0.00036 2.06891 A75 2.11343 -0.00007 -0.00067 0.00001 -0.00066 2.11277 A76 2.09952 0.00006 0.00037 -0.00001 0.00036 2.09987 A77 2.07024 0.00001 0.00030 -0.00000 0.00030 2.07054 A78 2.11312 -0.00004 -0.00008 0.00001 -0.00007 2.11304 A79 2.10068 0.00010 0.00000 0.00004 0.00004 2.10072 A80 2.06938 -0.00006 0.00009 -0.00005 0.00003 2.06941 A81 2.11558 -0.00002 -0.00016 -0.00002 -0.00018 2.11540 A82 2.09582 0.00005 0.00008 0.00002 0.00010 2.09592 A83 2.07175 -0.00003 0.00009 -0.00000 0.00009 2.07184 D1 -1.41906 -0.00021 -0.01612 -0.00018 -0.01629 -1.43534 D2 -1.60160 -0.00014 -0.01891 -0.00042 -0.01933 -1.62093 D3 1.58565 -0.00026 -0.02002 -0.00099 -0.02101 1.56464 D4 1.95653 0.00000 0.01171 -0.00041 0.01130 1.96784 D5 -1.20994 -0.00004 0.01176 -0.00074 0.01103 -1.19892 D6 -0.01159 -0.00003 -0.00127 0.00011 -0.00116 -0.01275 D7 3.11676 -0.00013 0.00098 -0.00127 -0.00029 3.11647 D8 -3.12924 0.00002 -0.00131 0.00044 -0.00087 -3.13011 D9 -0.00089 -0.00009 0.00094 -0.00095 -0.00001 -0.00090 D10 -3.12688 0.00008 -0.00101 0.00118 0.00017 -3.12671 D11 0.02689 0.00006 -0.00077 0.00107 0.00030 0.02719 D12 -0.00953 0.00004 -0.00096 0.00086 -0.00010 -0.00963 D13 -3.13894 0.00003 -0.00072 0.00075 0.00003 -3.13891 D14 -3.13370 0.00000 -0.00422 0.00069 -0.00353 -3.13723 D15 0.00805 0.00006 -0.00033 0.00048 0.00015 0.00820 D16 -1.63471 0.00009 -0.00575 0.00073 -0.00503 -1.63974 D17 -0.00513 -0.00010 -0.00200 -0.00067 -0.00267 -0.00780 D18 3.13662 -0.00004 0.00189 -0.00088 0.00102 3.13763 D19 1.49385 -0.00000 -0.00353 -0.00063 -0.00416 1.48969 D20 -3.07144 0.00003 -0.00570 0.00011 -0.00559 -3.07703 D21 -0.00469 0.00001 -0.00029 0.00010 -0.00019 -0.00488 D22 0.07031 0.00009 -0.00175 -0.00009 -0.00184 0.06847 D23 3.13706 0.00007 0.00366 -0.00011 0.00355 3.14062 D24 -1.55503 -0.00023 0.00139 -0.00012 0.00127 -1.55376 D25 1.51173 -0.00024 0.00679 -0.00014 0.00666 1.51838 D26 -1.52183 -0.00008 -0.01102 0.00048 -0.01053 -1.53236 D27 1.69688 -0.00007 -0.01654 0.00049 -0.01605 1.68083 D28 -0.00573 -0.00006 0.00027 -0.00018 0.00009 -0.00564 D29 3.14051 -0.00000 0.00059 -0.00058 0.00000 3.14051 D30 3.06123 -0.00007 0.00556 -0.00018 0.00537 3.06660 D31 -0.07572 -0.00002 0.00587 -0.00058 0.00529 -0.07043 D32 1.47667 -0.00011 -0.01197 -0.00046 -0.01244 1.46423 D33 1.16140 -0.00009 0.00398 -0.00057 0.00340 1.16480 D34 -2.00180 -0.00008 0.00564 -0.00015 0.00548 -1.99632 D35 -0.01700 -0.00001 0.00061 0.00050 0.00111 -0.01589 D36 3.13365 -0.00005 -0.00084 0.00047 -0.00037 3.13327 D37 -3.13755 -0.00002 -0.00100 0.00009 -0.00092 -3.13847 D38 0.01310 -0.00005 -0.00246 0.00006 -0.00240 0.01070 D39 -3.12297 0.00006 0.00076 -0.00059 0.00017 -3.12280 D40 0.02324 -0.00000 -0.00011 -0.00054 -0.00065 0.02259 D41 -0.00214 0.00006 0.00235 -0.00019 0.00216 0.00001 D42 -3.13912 -0.00000 0.00148 -0.00014 0.00134 -3.13778 D43 -0.01494 0.00002 0.00080 0.00008 0.00088 -0.01406 D44 3.13122 0.00002 0.00118 0.00009 0.00127 3.13249 D45 3.13558 -0.00002 -0.00063 0.00005 -0.00058 3.13500 D46 -0.00144 -0.00002 -0.00025 0.00006 -0.00019 -0.00163 D47 0.00530 0.00001 0.00101 -0.00008 0.00093 0.00623 D48 -3.09452 -0.00000 0.00264 0.00006 0.00270 -3.09182 D49 -3.14094 0.00001 0.00062 -0.00009 0.00053 -3.14041 D50 0.04242 0.00000 0.00226 0.00005 0.00231 0.04473 D51 0.00564 -0.00000 -0.00112 -0.00005 -0.00117 0.00447 D52 3.13699 -0.00001 -0.00152 -0.00004 -0.00156 3.13543 D53 3.10547 0.00001 -0.00276 -0.00019 -0.00295 3.10252 D54 -0.04636 0.00000 -0.00315 -0.00019 -0.00334 -0.04970 D55 -1.63127 0.00026 0.00166 0.00108 0.00274 -1.62853 D56 1.55352 0.00024 0.00333 0.00123 0.00455 1.55808 D57 -0.00724 -0.00003 -0.00058 0.00019 -0.00039 -0.00763 D58 3.12981 0.00003 0.00027 0.00014 0.00042 3.13023 D59 -3.13876 -0.00003 -0.00019 0.00019 -0.00000 -3.13876 D60 -0.00171 0.00003 0.00067 0.00014 0.00080 -0.00090 D61 0.01305 0.00003 0.00036 -0.00031 0.00005 0.01310 D62 -3.14057 0.00005 0.00012 -0.00020 -0.00008 -3.14065 D63 -3.13311 -0.00002 0.00005 0.00009 0.00013 -3.13297 D64 -0.00354 -0.00001 -0.00019 0.00020 0.00000 -0.00354 D65 -1.43463 -0.00007 -0.01388 -0.00060 -0.01448 -1.44911 D66 1.97784 -0.00002 0.01529 -0.00031 0.01498 1.99281 D67 -1.17976 -0.00003 0.01097 -0.00031 0.01066 -1.16911 D68 -0.01768 0.00002 -0.00333 -0.00045 -0.00378 -0.02145 D69 3.12312 0.00007 -0.00221 -0.00002 -0.00223 3.12089 D70 3.13930 0.00003 0.00083 -0.00045 0.00038 3.13969 D71 -0.00308 0.00009 0.00195 -0.00002 0.00193 -0.00115 D72 -3.13581 0.00000 0.00285 0.00002 0.00287 -3.13294 D73 0.01539 0.00000 0.00179 0.00012 0.00191 0.01730 D74 -0.00980 -0.00001 -0.00136 0.00002 -0.00134 -0.01115 D75 3.14139 -0.00001 -0.00242 0.00012 -0.00230 3.13909 D76 -3.13965 -0.00010 -0.00249 -0.00039 -0.00288 3.14065 D77 0.01114 -0.00010 -0.00099 -0.00011 -0.00110 0.01004 D78 0.00116 -0.00005 -0.00139 0.00003 -0.00136 -0.00020 D79 -3.13123 -0.00005 0.00010 0.00032 0.00042 -3.13081 D80 -3.09242 -0.00005 -0.00703 -0.00016 -0.00720 -3.09961 D81 -0.00611 0.00003 -0.00059 0.00021 -0.00038 -0.00649 D82 0.05852 -0.00005 -0.00551 0.00013 -0.00538 0.05314 D83 -3.13835 0.00004 0.00093 0.00050 0.00143 -3.13692 D84 -1.51724 -0.00006 -0.01933 0.00059 -0.01874 -1.53598 D85 1.68146 -0.00016 -0.02598 0.00021 -0.02578 1.65568 D86 -0.00678 0.00004 0.00118 -0.00020 0.00098 -0.00580 D87 3.14123 -0.00003 -0.00002 -0.00010 -0.00012 3.14110 D88 3.07960 0.00013 0.00759 0.00017 0.00776 3.08736 D89 -0.05559 0.00006 0.00639 0.00027 0.00666 -0.04893 D90 1.47320 0.00010 -0.00922 0.00007 -0.00915 1.46406 D91 1.11687 0.00018 0.02377 0.00087 0.02465 1.14152 D92 -2.05770 0.00016 0.02763 0.00075 0.02838 -2.02932 D93 -0.02188 -0.00006 -0.00107 0.00024 -0.00083 -0.02271 D94 3.12501 -0.00009 0.00005 0.00016 0.00021 3.12522 D95 -3.13131 -0.00004 -0.00486 0.00036 -0.00449 -3.13580 D96 0.01558 -0.00007 -0.00373 0.00028 -0.00345 0.01213 D97 -3.11215 0.00012 -0.00005 -0.00003 -0.00008 -3.11223 D98 0.02926 0.00012 -0.00038 0.00027 -0.00011 0.02915 D99 -0.00217 0.00010 0.00360 -0.00015 0.00345 0.00128 D100 3.13924 0.00010 0.00327 0.00015 0.00342 -3.14053 D101 -0.01849 -0.00002 0.00170 -0.00017 0.00152 -0.01697 D102 3.13090 -0.00001 0.00062 -0.00024 0.00038 3.13128 D103 3.12833 -0.00005 0.00281 -0.00026 0.00255 3.13088 D104 -0.00546 -0.00004 0.00173 -0.00032 0.00141 -0.00405 D105 -3.09014 -0.00004 -0.00049 -0.00062 -0.00112 -3.09126 D106 0.00730 0.00008 0.00058 -0.00007 0.00052 0.00782 D107 0.04351 -0.00005 0.00060 -0.00056 0.00004 0.04356 D108 3.14095 0.00007 0.00168 -0.00000 0.00168 -3.14056 D109 3.10360 0.00008 0.00031 0.00075 0.00106 3.10466 D110 -0.04419 0.00000 -0.00085 0.00026 -0.00059 -0.04477 D111 0.00611 -0.00005 -0.00072 0.00020 -0.00052 0.00559 D112 3.14151 -0.00012 -0.00188 -0.00029 -0.00217 3.13934 D113 -0.00869 -0.00004 -0.00142 -0.00009 -0.00151 -0.01020 D114 3.13309 -0.00004 -0.00110 -0.00039 -0.00148 3.13160 D115 3.13899 0.00003 -0.00028 0.00039 0.00011 3.13909 D116 -0.00242 0.00003 0.00005 0.00009 0.00014 -0.00229 D117 0.01497 -0.00005 -0.00020 0.00009 -0.00011 0.01486 D118 -3.13610 -0.00005 0.00084 -0.00001 0.00084 -3.13526 D119 -3.13292 0.00002 0.00098 -0.00001 0.00097 -3.13195 D120 -0.00080 0.00001 0.00203 -0.00011 0.00192 0.00112 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.128542 0.001800 NO RMS Displacement 0.032431 0.001200 NO Predicted change in Energy=-2.039734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.505422 -2.301432 -0.558017 2 16 0 4.238740 -1.430063 1.359554 3 6 0 3.714206 0.210773 0.922164 4 6 0 2.417860 0.638185 1.203748 5 9 0 1.546934 -0.187497 1.794395 6 6 0 2.006706 1.924619 0.894241 7 9 0 0.753061 2.285441 1.190423 8 6 0 2.871817 2.829736 0.282986 9 16 0 2.375825 4.507184 -0.025057 10 16 0 1.453030 4.340439 -1.928491 11 6 0 -0.186748 3.821068 -1.476060 12 6 0 -1.055132 4.659918 -0.776073 13 9 0 -0.656400 5.884560 -0.410842 14 6 0 -2.332688 4.248417 -0.437800 15 6 0 -2.802549 2.984372 -0.800428 16 6 0 -1.937829 2.148748 -1.508105 17 6 0 -0.653693 2.556638 -1.835839 18 9 0 0.136989 1.709111 -2.504035 19 9 0 -2.333975 0.923328 -1.875014 20 9 0 -3.117444 5.091658 0.242937 21 6 0 4.169625 2.400589 -0.002681 22 6 0 4.583613 1.120460 0.317522 23 9 0 5.839403 0.756272 0.023971 24 9 0 5.042801 3.228818 -0.590876 25 16 0 -4.467529 2.483027 -0.432439 26 16 0 -4.210567 1.498338 1.430169 27 6 0 -3.693309 -0.118429 0.899892 28 6 0 -2.407943 -0.580081 1.186578 29 9 0 -1.541112 0.198328 1.842813 30 6 0 -2.001461 -1.848219 0.799543 31 9 0 -0.757441 -2.241712 1.098426 32 6 0 -2.858387 -2.699555 0.101196 33 16 0 -2.358513 -4.347338 -0.338907 34 16 0 -1.415146 -4.021206 -2.210813 35 6 0 0.220819 -3.540826 -1.705285 36 6 0 1.076692 -4.424858 -1.046402 37 9 0 0.665418 -5.665101 -0.754712 38 6 0 2.354414 -4.043430 -0.675751 39 6 0 2.839067 -2.766343 -0.966226 40 6 0 1.987623 -1.885564 -1.634212 41 6 0 0.701689 -2.262794 -1.991576 42 9 0 -0.075749 -1.373974 -2.620419 43 9 0 2.398288 -0.647520 -1.936182 44 9 0 3.126070 -4.929697 -0.035800 45 6 0 -4.142936 -2.234786 -0.188448 46 6 0 -4.553422 -0.974520 0.210476 47 9 0 -5.797774 -0.579725 -0.085988 48 9 0 -5.007298 -3.007744 -0.856208 49 17 0 2.920235 2.622792 4.150138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123084 0.000000 3 C 3.021280 1.777298 0.000000 4 C 4.012864 2.759987 1.393729 0.000000 5 F 4.330730 2.996478 2.369910 1.337583 0.000000 6 C 5.119780 4.056153 2.419422 1.385552 2.341517 7 F 6.178726 5.097404 3.625547 2.342048 2.666540 8 C 5.450214 4.601452 2.824382 2.420077 3.625378 9 S 7.153773 6.374833 4.598656 4.059665 5.102695 10 S 7.437052 7.202091 5.503934 4.944543 5.862670 11 C 7.768157 7.429672 5.831222 4.908778 5.456200 12 C 8.912222 8.347086 6.739843 5.670600 6.072519 13 F 9.678664 8.977773 7.284982 6.291457 6.825513 14 C 9.469673 8.869007 7.397094 6.188389 6.301705 15 C 9.022468 8.586764 7.288914 6.064156 5.975940 16 C 7.888108 7.692943 6.450384 5.348643 5.339300 17 C 7.200704 7.073912 5.673465 4.728001 5.054863 18 F 6.241366 6.450279 5.174973 4.482958 4.905260 19 F 7.675345 7.694249 6.701674 5.669217 5.455269 20 F 10.649291 9.894095 8.423528 7.169113 7.213385 21 C 4.746595 4.066246 2.420339 2.762286 4.099535 22 C 3.532991 2.776676 1.396063 2.389240 3.621232 23 F 3.386409 3.020921 2.370819 3.621156 4.738185 24 F 5.556394 5.114280 3.628092 4.101508 5.438916 25 S 10.169596 9.711985 8.598772 7.313627 6.947248 26 S 9.713887 8.942668 8.044745 6.687838 6.010285 27 C 8.608728 8.052893 7.414860 6.165321 5.316489 28 C 7.334935 6.703043 6.178678 4.977232 4.020524 29 F 6.969459 6.024275 5.335364 4.034270 3.112432 30 C 6.662425 6.279218 6.076457 5.086845 4.042133 31 F 5.517708 5.068411 5.103075 4.288057 3.164540 32 C 7.403969 7.318763 7.234845 6.339946 5.346421 33 S 7.165706 7.410737 7.697051 7.074529 6.091615 34 S 6.382984 7.171330 7.350880 6.932610 6.285932 35 C 4.605447 5.476518 5.760359 5.545592 5.025053 36 C 4.062468 4.975537 5.685139 5.700553 5.123132 37 F 5.108677 5.930792 6.828829 6.829204 6.105666 38 C 2.770425 3.810885 4.743481 5.045202 4.649932 39 C 1.777503 3.025555 3.632506 4.059188 3.992628 40 C 2.769558 3.773280 3.729715 3.822097 3.851361 41 C 4.065091 4.943101 4.866587 4.644461 4.399418 42 F 5.108895 5.870107 5.424489 4.989100 4.850919 43 F 3.012437 3.855063 3.261663 3.393019 3.854041 44 F 3.013818 3.928421 5.261942 5.747986 5.322757 45 C 8.656507 8.561331 8.303547 7.296315 6.363778 46 C 9.187706 8.878627 8.382428 7.224001 6.351579 47 F 10.456717 10.175671 9.597865 8.404961 7.591734 48 F 9.543565 9.637837 9.464993 8.524623 7.611666 49 Cl 6.994822 5.094256 4.107072 3.587794 3.915764 6 7 8 9 10 6 C 0.000000 7 F 1.337738 0.000000 8 C 1.393300 2.368296 0.000000 9 S 2.766044 3.007806 1.776156 0.000000 10 S 3.756403 3.800079 3.030811 2.121889 0.000000 11 C 3.745142 3.217378 3.664943 3.023730 1.778570 12 C 4.432456 3.574187 4.460057 3.515512 2.778671 13 F 4.947374 4.183813 4.718227 3.352668 3.022790 14 C 5.099481 4.003278 5.442340 4.733647 4.069679 15 C 5.208063 4.134532 5.778939 5.453047 4.606669 16 C 4.623944 3.813349 5.177302 5.135101 4.059330 17 C 3.864002 3.348249 4.122285 4.032560 2.762031 18 F 3.884658 3.789555 4.062337 4.357400 2.997850 19 F 5.245272 4.558733 5.949087 6.200692 5.101070 20 F 6.058981 4.873745 6.402277 5.530772 5.115531 21 C 2.389401 3.620728 1.396452 2.766940 3.853784 22 C 2.760385 4.097837 2.419310 4.057288 5.021294 23 F 4.100240 5.437816 3.629450 5.105694 5.991547 24 F 3.622758 4.739711 2.374041 3.011167 3.988906 25 S 6.632317 5.470584 7.382280 7.148054 6.382881 26 S 6.254872 5.031363 7.297179 7.385892 7.171783 27 C 6.055101 5.062924 7.223097 7.686755 7.373334 28 C 5.084104 4.266518 6.349740 7.087507 6.987294 29 F 4.057941 3.169366 5.369479 6.115355 6.351748 30 C 5.505332 4.982702 6.774875 7.760911 7.594417 31 F 5.004050 4.773383 6.289359 7.525102 7.574505 32 C 6.758775 6.251333 7.965008 8.907862 8.501145 33 S 7.740364 7.484283 8.902443 10.045647 9.619361 34 S 7.530158 7.486209 8.457689 9.585532 8.844391 35 C 6.310152 6.527924 7.180882 8.499275 7.980132 36 C 6.704243 7.080694 7.590710 9.083626 8.817604 37 F 7.881748 8.185496 8.837831 10.340854 10.104896 38 C 6.180889 6.789812 6.958972 8.575363 8.524736 39 C 5.114615 5.875634 5.733907 7.348781 7.304341 40 C 4.572848 5.186520 5.166382 6.603583 6.255838 41 C 5.250280 5.551054 5.984726 7.245863 6.646141 42 F 5.250731 5.347968 5.898228 6.879981 5.955708 43 F 3.844545 4.591807 4.152137 5.497624 5.076742 44 F 7.007111 7.693699 7.770139 9.466662 9.608162 45 C 7.502730 6.804742 8.664779 9.379504 8.807733 46 C 7.204709 6.304475 8.343369 8.838496 8.300689 47 F 8.254847 7.263046 9.323218 9.627465 8.954161 48 F 8.751488 8.086300 9.871899 10.567661 9.842836 49 Cl 3.452947 3.683797 3.872987 4.612978 6.484807 11 12 13 14 15 11 C 0.000000 12 C 1.395615 0.000000 13 F 2.369232 1.338704 0.000000 14 C 2.421914 1.384164 2.342570 0.000000 15 C 2.828243 2.421056 3.628888 1.396452 0.000000 16 C 2.421563 2.760616 4.099066 2.389577 1.395284 17 C 1.395086 2.389152 3.620178 2.763268 2.423348 18 F 2.371056 3.621363 4.737647 4.100817 3.628974 19 F 3.628588 4.099416 5.438003 3.622403 2.371118 20 F 3.627441 2.340493 2.666994 1.338021 2.372430 21 C 4.813169 5.744632 5.966169 6.773764 7.041905 22 C 5.767718 6.746789 7.119333 7.628227 7.699310 23 F 6.925140 7.963237 8.287573 8.898954 8.962556 24 F 5.336899 6.266349 6.290172 7.447204 7.851954 25 S 4.604844 4.062190 5.108385 2.770231 1.777335 26 S 5.480179 4.981954 5.938045 3.818203 3.027602 27 C 5.784527 5.709766 6.853956 4.765506 3.648549 28 C 5.602987 5.756708 6.885582 5.094964 4.099906 29 F 5.096417 5.196203 6.180203 4.714977 4.042275 30 C 6.372784 6.762688 7.941668 6.229743 5.153211 31 F 6.611427 7.157853 8.265857 6.852967 5.924530 32 C 7.221075 7.627790 8.876822 6.988648 5.755265 33 S 8.528338 9.111563 10.372758 8.596362 7.359629 34 S 7.971832 8.806248 10.096524 8.507181 7.279574 35 C 7.376730 8.351268 9.554213 8.294529 7.248291 36 C 8.353214 9.335464 10.473377 9.339162 8.366941 37 F 9.551646 10.467414 11.630138 10.361800 9.318920 38 C 8.303514 9.347906 10.377869 9.527868 8.717787 39 C 7.267012 8.387508 9.346917 8.731159 8.057670 40 C 6.108892 7.268982 8.298333 7.597513 6.881659 41 C 6.169965 7.244847 8.409668 7.349662 6.421158 42 F 5.320747 6.385034 7.609580 6.439634 5.453713 43 F 5.182896 6.437458 7.370607 6.971189 6.444322 44 F 9.467049 10.487668 11.462805 10.686319 9.917947 45 C 7.347294 7.577385 8.839070 6.735806 5.423169 46 C 6.701486 6.705087 7.913267 5.712354 4.445256 47 F 7.265184 7.100896 8.265969 5.953281 4.710051 48 F 8.381802 8.626649 9.909679 7.744706 6.385098 49 Cl 6.537836 6.649885 6.650863 7.161356 7.575559 16 17 18 19 20 16 C 0.000000 17 C 1.386646 0.000000 18 F 2.343080 1.337896 0.000000 19 F 1.339107 2.343626 2.668105 0.000000 20 F 3.621928 4.100939 5.438641 4.740729 0.000000 21 C 6.295294 5.162289 4.795527 6.927103 7.771973 22 C 6.849781 5.841999 5.299072 7.259415 8.665002 23 F 8.048080 6.990029 6.310012 8.392745 9.953322 24 F 7.122995 5.869566 5.480573 7.834611 8.411600 25 S 2.769149 4.064517 5.108037 3.010936 3.013937 26 S 3.771184 4.943497 5.867166 3.844018 3.939085 27 C 3.744362 4.886662 5.440386 3.260851 5.282822 28 C 3.863785 4.695892 5.033657 3.411606 5.793313 29 F 3.897458 4.458881 4.898324 3.869948 5.384153 30 C 4.615738 5.307022 5.304827 3.865915 7.051037 31 F 5.240559 5.625374 5.420953 4.619988 7.751115 32 C 5.190696 6.019996 5.932609 4.160012 7.796807 33 S 6.613859 7.267193 6.898977 5.490005 9.487316 34 S 6.231800 6.632379 5.944042 5.040380 9.589734 35 C 6.088505 6.161240 5.311013 5.146305 9.458295 36 C 7.246571 7.235933 6.374426 6.397057 10.479372 37 F 8.270473 8.396778 7.597261 7.325220 11.446100 38 C 7.580187 7.345435 6.430500 6.934545 10.688080 39 C 6.875353 6.425708 5.449382 6.418718 9.934298 40 C 5.630342 5.172076 4.135593 5.159852 8.846865 41 C 5.163575 5.008816 4.044444 4.402298 8.582936 42 F 4.136926 4.049605 3.092607 3.306481 7.697734 43 F 5.177285 4.426205 3.315063 4.986545 8.252880 44 F 8.826955 8.577410 7.687689 8.212960 11.810450 45 C 5.081275 6.151947 6.263706 4.011300 7.410432 46 C 4.421499 5.644853 6.047347 3.588460 6.233907 47 F 4.936209 6.273781 6.804935 4.178240 6.281477 48 F 6.036226 7.132734 7.171314 4.861888 8.389278 49 Cl 7.472698 6.972034 7.270440 8.172965 7.603623 21 22 23 24 25 21 C 0.000000 22 C 1.382985 0.000000 23 F 2.343640 1.340080 0.000000 24 F 1.339541 2.341200 2.669475 0.000000 25 S 8.648233 9.183802 10.460538 9.540843 0.000000 26 S 8.549547 8.872338 10.174967 9.628292 2.122488 27 C 8.305771 8.389364 9.612749 9.473440 3.023590 28 C 7.318684 7.247686 8.435414 8.554568 4.030602 29 F 6.392834 6.378800 7.621777 7.645562 4.354371 30 C 7.535134 7.239378 8.298436 8.793816 5.134099 31 F 6.858526 6.359314 7.325347 8.150046 6.199311 32 C 8.684194 8.367956 9.359501 9.902189 5.452822 33 S 9.394901 8.861198 9.663557 10.594389 7.149167 34 S 8.792325 8.295440 8.969227 9.843380 7.401670 35 C 7.334327 6.697261 7.281748 8.385791 7.738705 36 C 7.565866 6.701442 7.118513 8.632281 8.878863 37 F 8.826119 7.908588 8.283145 9.914137 9.635508 38 C 6.728552 5.711539 5.972596 7.753723 9.444192 39 C 5.421807 4.449571 4.731947 6.398381 9.012611 40 C 5.078793 4.425450 4.956317 6.048104 7.886561 41 C 6.142429 5.643374 6.290731 7.138979 7.188501 42 F 6.254845 6.046764 6.820541 7.176649 6.241110 43 F 4.020825 3.602857 4.201678 4.881525 7.694220 44 F 7.404269 6.233271 6.300475 8.399008 10.619254 45 C 9.519448 9.363030 10.422986 10.695357 4.735256 46 C 9.355659 9.374743 10.537611 10.507032 3.517861 47 F 10.403762 10.527424 11.714131 11.501217 3.357087 48 F 10.686183 10.507392 11.514923 11.830875 5.533489 49 Cl 4.342379 4.439907 5.388014 5.229700 8.694746 26 27 28 29 30 26 S 0.000000 27 C 1.778394 0.000000 28 C 2.761996 1.395521 0.000000 29 F 2.997715 2.370947 1.337147 0.000000 30 C 4.059222 2.421692 1.386794 2.342796 0.000000 31 F 5.101186 3.628645 2.343702 2.668716 1.338564 32 C 4.606177 2.827936 2.423453 3.628522 1.395272 33 S 6.382136 4.604343 4.064698 5.107948 2.769323 34 S 7.178893 5.486181 4.936522 5.852540 3.758707 35 C 7.406850 5.815509 4.902985 5.447446 3.752014 36 C 8.317016 6.714633 5.648998 6.047670 4.418326 37 F 8.936655 7.245812 6.250726 6.782014 4.908823 38 C 8.845625 7.379921 6.176009 6.285762 5.095988 39 C 8.580650 7.291487 6.078273 5.988818 5.233699 40 C 7.697973 6.466640 5.383506 5.374410 4.673045 41 C 7.069987 5.681100 4.754155 5.078368 3.907587 42 F 6.461746 5.201511 4.534602 4.953773 3.953405 43 F 7.721010 6.740238 5.732018 5.524051 5.318239 44 F 9.863820 8.398080 7.144135 7.183900 6.040272 45 C 4.069485 2.421903 2.763864 4.100677 2.389869 46 C 2.778529 1.395701 2.389862 3.621341 2.760952 47 F 3.022632 2.369288 3.620826 4.737596 4.099419 48 F 5.115377 3.627478 4.101606 5.438572 3.622301 49 Cl 7.714335 7.862401 6.886985 5.577220 7.445772 31 32 33 34 35 31 F 0.000000 32 C 2.370245 0.000000 33 S 3.010485 1.777288 0.000000 34 S 3.814478 3.029042 2.121400 0.000000 35 C 3.241217 3.667782 3.028268 1.778400 0.000000 36 C 3.567977 4.447302 3.508161 2.779936 1.395764 37 F 4.144665 4.684469 3.324689 3.025123 2.369346 38 C 4.009681 5.439021 4.734713 4.070195 2.421730 39 C 4.180059 5.796968 5.468813 4.606735 2.828649 40 C 3.889670 5.211338 5.160140 4.058605 2.422094 41 C 3.417253 4.152662 4.054809 2.760628 1.395193 42 F 3.879108 4.111865 4.388303 2.994929 2.370795 43 F 4.659284 5.999533 6.234349 5.098967 3.628485 44 F 4.857303 6.387960 5.523737 5.116511 3.627207 45 C 3.621832 1.396413 2.769419 3.836939 4.800926 46 C 4.099232 2.420916 4.061447 4.999372 5.748865 47 F 5.437830 3.628872 5.107582 5.963733 6.900268 48 F 4.740114 2.372640 3.013001 3.970594 5.323374 49 Cl 6.819211 8.838200 9.828500 10.168576 8.919810 36 37 38 39 40 36 C 0.000000 37 F 1.338817 0.000000 38 C 1.383995 2.342809 0.000000 39 C 2.421377 3.629364 1.396502 0.000000 40 C 2.761037 4.099590 2.389470 1.395325 0.000000 41 C 2.389247 3.620337 2.762890 2.423487 1.386953 42 F 3.621262 4.737506 4.100417 3.629214 2.343466 43 F 4.099586 5.438274 3.622543 2.371605 1.338875 44 F 2.340114 2.666920 1.338081 2.372375 3.621840 45 C 5.725121 5.933632 6.761968 7.045272 6.308402 46 C 6.721812 7.083039 7.610638 7.697023 6.856978 47 F 7.935094 8.251127 8.877119 8.952717 8.044540 48 F 6.249745 6.265107 7.436398 7.850849 7.126956 49 Cl 8.948299 9.890952 8.249114 7.431456 7.392817 41 42 43 44 45 41 C 0.000000 42 F 1.337854 0.000000 43 F 2.343209 2.667729 0.000000 44 F 4.100616 5.438296 4.741114 0.000000 45 C 5.169376 4.816377 6.954251 7.753986 0.000000 46 C 5.841651 5.312541 7.282950 8.641683 1.384164 47 F 6.979041 6.308387 8.402574 9.927728 2.342694 48 F 5.868266 5.486512 7.847274 8.397539 1.338093 49 Cl 8.155461 8.413709 6.928972 8.637392 9.607693 46 47 48 49 46 C 0.000000 47 F 1.338718 0.000000 48 F 2.340475 2.667090 0.000000 49 Cl 9.182436 10.208063 10.936737 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.074833 4.583045 -0.461242 2 16 0 -2.565445 3.653687 1.383502 3 6 0 -3.036849 2.029778 0.836251 4 6 0 -2.261564 0.919202 1.164938 5 9 0 -1.143734 1.064084 1.885072 6 6 0 -2.634806 -0.355060 0.769081 7 9 0 -1.857417 -1.387181 1.115400 8 6 0 -3.791395 -0.567200 0.021696 9 16 0 -4.320880 -2.208735 -0.402260 10 16 0 -3.272398 -2.544047 -2.216280 11 6 0 -1.692385 -3.090291 -1.609247 12 6 0 -1.545695 -4.301055 -0.930810 13 9 0 -2.612591 -5.077586 -0.705289 14 6 0 -0.309233 -4.720571 -0.471378 15 6 0 0.837731 -3.953430 -0.685960 16 6 0 0.692982 -2.747154 -1.372082 17 6 0 -0.547870 -2.321240 -1.821161 18 9 0 -0.629965 -1.149671 -2.461984 19 9 0 1.758408 -1.968430 -1.599376 20 9 0 -0.230825 -5.885642 0.181893 21 6 0 -4.566430 0.545777 -0.310991 22 6 0 -4.200260 1.816192 0.094735 23 9 0 -4.977734 2.852205 -0.248812 24 9 0 -5.687812 0.400046 -1.029070 25 16 0 2.436874 -4.526076 -0.162759 26 16 0 2.594994 -3.640133 1.759494 27 6 0 3.162270 -2.006769 1.343557 28 6 0 2.354617 -0.894261 1.583352 29 9 0 1.133528 -1.045937 2.106704 30 6 0 2.795852 0.386345 1.285766 31 9 0 1.981219 1.418986 1.534321 32 6 0 4.055370 0.604517 0.726482 33 16 0 4.644908 2.249898 0.404116 34 16 0 3.893102 2.597309 -1.548941 35 6 0 2.235834 3.140120 -1.200337 36 6 0 1.979493 4.333652 -0.523633 37 9 0 2.995056 5.093005 -0.094162 38 6 0 0.684137 4.753356 -0.275953 39 6 0 -0.412258 4.006649 -0.712490 40 6 0 -0.156660 2.818650 -1.398245 41 6 0 1.141515 2.390304 -1.632548 42 9 0 1.328270 1.237430 -2.285126 43 9 0 -1.169363 2.061084 -1.837691 44 9 0 0.499411 5.900412 0.387823 45 6 0 4.860884 -0.509948 0.483411 46 6 0 4.426149 -1.786890 0.793790 47 9 0 5.240043 -2.820865 0.547545 48 9 0 6.078073 -0.360873 -0.052052 49 17 0 -4.126518 -0.503694 3.879635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513629 0.0489083 0.0306514 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.9159838515 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.7404153517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995263 0.000294 0.000512 0.097222 Ang= 11.16 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81120000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 5199. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 4853 2429. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 5185. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2340 782. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91728775 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001375 0.000020744 0.000004856 2 16 0.000027788 -0.000040702 -0.000010921 3 6 0.000022762 0.000023979 0.000032847 4 6 -0.000015429 0.000057256 0.000048996 5 9 -0.000005941 -0.000010993 0.000027837 6 6 0.000005362 0.000003126 -0.000027307 7 9 0.000039243 0.000031620 0.000003459 8 6 -0.000046103 0.000008764 0.000031072 9 16 0.000024201 -0.000004512 0.000012381 10 16 0.000014605 -0.000034544 0.000018132 11 6 0.000004564 -0.000047727 0.000003193 12 6 0.000016812 -0.000017083 0.000032642 13 9 -0.000005975 0.000017470 -0.000010917 14 6 -0.000005822 0.000005283 0.000010039 15 6 -0.000041458 0.000025191 0.000004442 16 6 0.000002094 -0.000000647 -0.000013678 17 6 0.000014492 -0.000017601 -0.000024023 18 9 -0.000023009 0.000043053 0.000000528 19 9 0.000003513 -0.000000740 0.000011984 20 9 0.000004972 -0.000000486 0.000004386 21 6 -0.000001005 0.000038887 0.000017269 22 6 0.000013755 -0.000040545 -0.000013115 23 9 -0.000016858 0.000019186 0.000017783 24 9 -0.000003643 -0.000015479 0.000011651 25 16 0.000004489 -0.000000532 -0.000012838 26 16 0.000048950 -0.000006821 -0.000017668 27 6 0.000003151 0.000003384 -0.000013720 28 6 -0.000018255 0.000015801 0.000013911 29 9 -0.000052160 0.000012023 -0.000004941 30 6 0.000026729 -0.000032362 -0.000049777 31 9 -0.000034045 0.000012507 -0.000001515 32 6 -0.000008477 0.000017064 0.000019700 33 16 -0.000003787 -0.000002205 0.000004537 34 16 0.000023391 -0.000015619 0.000008248 35 6 -0.000004035 0.000008697 0.000019834 36 6 0.000014292 0.000012778 -0.000008943 37 9 -0.000014600 -0.000003598 0.000003186 38 6 -0.000000700 -0.000018929 -0.000010425 39 6 -0.000017893 -0.000016978 -0.000023025 40 6 0.000010585 -0.000048544 -0.000004340 41 6 -0.000046270 0.000026803 0.000022987 42 9 0.000032032 0.000025563 -0.000024477 43 9 0.000027672 -0.000007134 -0.000001391 44 9 0.000012259 -0.000003589 0.000004383 45 6 0.000000735 0.000015580 -0.000039267 46 6 0.000016655 -0.000017209 -0.000015764 47 9 -0.000010285 -0.000005957 -0.000003236 48 9 -0.000002600 -0.000009778 -0.000012077 49 17 -0.000035379 -0.000024446 -0.000046917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057256 RMS 0.000021826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180092 RMS 0.000029802 Search for a local minimum. Step number 32 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -9.30D-05 DEPred=-2.04D-05 R= 4.56D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 8.4090D-02 2.6702D-01 Trust test= 4.56D+00 RLast= 8.90D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00511 0.00762 0.00966 0.01027 Eigenvalues --- 0.01378 0.01552 0.01600 0.01680 0.01746 Eigenvalues --- 0.01833 0.01972 0.02062 0.02108 0.02139 Eigenvalues --- 0.02161 0.02222 0.02237 0.02289 0.02295 Eigenvalues --- 0.02319 0.02334 0.02345 0.02366 0.02385 Eigenvalues --- 0.02395 0.02402 0.02420 0.02430 0.02434 Eigenvalues --- 0.02477 0.02482 0.02506 0.02573 0.02619 Eigenvalues --- 0.02673 0.02760 0.02816 0.02974 0.03096 Eigenvalues --- 0.03180 0.03420 0.04348 0.04558 0.09522 Eigenvalues --- 0.09906 0.11464 0.13182 0.13860 0.16764 Eigenvalues --- 0.17866 0.19848 0.22151 0.23296 0.24065 Eigenvalues --- 0.24405 0.24787 0.24846 0.24943 0.24972 Eigenvalues --- 0.24989 0.24992 0.24995 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25002 0.25012 0.25018 0.25030 0.25058 Eigenvalues --- 0.25086 0.25101 0.25175 0.25186 0.25267 Eigenvalues --- 0.25315 0.25526 0.25769 0.26080 0.26293 Eigenvalues --- 0.26810 0.27235 0.27474 0.27790 0.28497 Eigenvalues --- 0.29000 0.29205 0.29601 0.29807 0.29894 Eigenvalues --- 0.30067 0.30465 0.30886 0.33403 0.34565 Eigenvalues --- 0.42566 0.43409 0.43504 0.44086 0.44500 Eigenvalues --- 0.44738 0.45158 0.45379 0.46822 0.47516 Eigenvalues --- 0.47607 0.48142 0.48250 0.49130 0.49204 Eigenvalues --- 0.49450 0.49817 0.50137 0.50315 0.50475 Eigenvalues --- 0.50796 0.50936 0.51961 0.52878 0.53814 Eigenvalues --- 0.54058 0.54413 0.54852 0.55041 0.55576 Eigenvalues --- 0.56003 0.56493 0.56668 0.56929 0.57025 Eigenvalues --- 0.57240 0.57452 0.58397 0.59120 0.60053 Eigenvalues --- 0.60585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.77701017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31299 0.12504 -0.97715 0.62179 -0.16340 RFO-DIIS coefs: 0.24203 -0.37600 0.09091 -0.09288 0.21666 Iteration 1 RMS(Cart)= 0.00604650 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01205 0.00003 0.00028 -0.00005 0.00023 4.01227 R2 3.35899 0.00002 -0.00021 -0.00004 -0.00025 3.35874 R3 3.35861 0.00005 -0.00003 -0.00002 -0.00006 3.35855 R4 2.63377 0.00006 0.00004 0.00005 0.00009 2.63385 R5 2.63818 -0.00000 -0.00008 0.00002 -0.00006 2.63811 R6 2.52766 0.00002 -0.00004 0.00002 -0.00002 2.52765 R7 2.61831 0.00001 -0.00012 -0.00001 -0.00013 2.61818 R8 2.52796 -0.00003 -0.00004 -0.00004 -0.00007 2.52789 R9 2.63296 -0.00007 -0.00009 0.00003 -0.00006 2.63290 R10 6.52512 -0.00006 -0.00576 -0.00063 -0.00640 6.51873 R11 3.35645 -0.00004 0.00008 -0.00023 -0.00015 3.35630 R12 2.63891 -0.00000 -0.00002 -0.00001 -0.00002 2.63889 R13 4.00979 0.00001 -0.00038 0.00022 -0.00016 4.00963 R14 3.36101 0.00004 0.00007 0.00002 0.00009 3.36110 R15 2.63733 0.00003 -0.00002 0.00007 0.00005 2.63738 R16 2.63633 -0.00001 -0.00004 -0.00000 -0.00004 2.63629 R17 2.52978 0.00001 0.00000 0.00000 0.00001 2.52979 R18 2.61569 0.00002 0.00005 -0.00005 -0.00000 2.61569 R19 2.63891 0.00001 -0.00003 0.00006 0.00003 2.63894 R20 2.52849 0.00000 0.00001 0.00003 0.00004 2.52854 R21 2.63670 0.00001 -0.00000 0.00003 0.00003 2.63673 R22 3.35868 -0.00002 0.00012 -0.00021 -0.00009 3.35859 R23 2.62038 0.00000 -0.00006 0.00003 -0.00003 2.62035 R24 2.53055 -0.00000 0.00007 0.00002 0.00009 2.53063 R25 2.52826 -0.00004 -0.00007 0.00002 -0.00005 2.52821 R26 2.61346 0.00001 0.00007 -0.00001 0.00005 2.61352 R27 2.53137 -0.00001 -0.00000 0.00004 0.00004 2.53140 R28 2.53238 -0.00002 -0.00005 0.00007 0.00002 2.53241 R29 4.01092 -0.00002 0.00018 -0.00003 0.00015 4.01107 R30 3.36068 -0.00001 -0.00005 -0.00011 -0.00016 3.36052 R31 2.63715 -0.00007 0.00004 -0.00003 0.00001 2.63716 R32 2.63749 0.00001 -0.00005 0.00007 0.00002 2.63751 R33 2.52684 -0.00002 -0.00002 0.00003 0.00001 2.52685 R34 2.62066 0.00001 -0.00006 0.00003 -0.00003 2.62063 R35 2.52952 -0.00003 -0.00003 -0.00004 -0.00007 2.52945 R36 2.63668 -0.00002 -0.00003 0.00004 0.00000 2.63668 R37 3.35859 0.00001 0.00007 -0.00010 -0.00003 3.35855 R38 2.63884 0.00001 -0.00001 0.00004 0.00002 2.63886 R39 4.00887 0.00000 -0.00018 0.00009 -0.00009 4.00877 R40 3.36069 0.00000 0.00004 -0.00005 -0.00000 3.36069 R41 2.63761 0.00002 0.00004 0.00005 0.00009 2.63770 R42 2.63653 0.00002 -0.00006 0.00001 -0.00005 2.63648 R43 2.53000 0.00001 0.00001 -0.00000 0.00001 2.53000 R44 2.61537 0.00001 -0.00007 -0.00001 -0.00007 2.61530 R45 2.63901 -0.00000 0.00006 0.00001 0.00007 2.63908 R46 2.52861 0.00001 0.00001 0.00004 0.00005 2.52866 R47 2.63678 -0.00004 -0.00006 0.00001 -0.00006 2.63673 R48 2.62096 -0.00000 0.00002 -0.00003 -0.00001 2.62095 R49 2.53011 0.00000 0.00003 0.00006 0.00008 2.53019 R50 2.52818 0.00001 -0.00004 0.00003 -0.00001 2.52817 R51 2.61569 0.00001 0.00005 -0.00007 -0.00002 2.61567 R52 2.52863 0.00001 0.00001 0.00004 0.00005 2.52868 R53 2.52981 0.00001 0.00001 0.00005 0.00006 2.52987 A1 1.76911 0.00006 -0.00021 -0.00009 -0.00030 1.76881 A2 1.76574 0.00011 -0.00040 0.00010 -0.00029 1.76545 A3 2.10355 0.00001 0.00005 0.00017 0.00021 2.10376 A4 2.12277 0.00001 0.00000 -0.00009 -0.00009 2.12268 A5 2.05660 -0.00002 -0.00006 -0.00007 -0.00013 2.05647 A6 2.10080 -0.00001 -0.00007 0.00009 0.00002 2.10081 A7 2.11251 -0.00000 0.00004 0.00002 0.00006 2.11257 A8 2.06981 0.00001 0.00002 -0.00011 -0.00009 2.06972 A9 2.07038 0.00004 0.00001 0.00002 0.00003 2.07041 A10 2.11402 0.00001 0.00004 0.00002 0.00006 2.11408 A11 1.46921 -0.00003 -0.00205 -0.00050 -0.00256 1.46666 A12 2.09878 -0.00005 -0.00005 -0.00003 -0.00008 2.09870 A13 1.55542 -0.00001 0.00216 0.00064 0.00280 1.55822 A14 1.68913 0.00003 -0.00085 -0.00052 -0.00137 1.68775 A15 2.11322 -0.00000 0.00028 -0.00000 0.00028 2.11351 A16 2.05687 0.00001 -0.00001 -0.00002 -0.00004 2.05683 A17 2.11096 -0.00001 -0.00034 0.00006 -0.00029 2.11068 A18 1.77502 0.00002 0.00020 -0.00006 0.00014 1.77515 A19 1.76778 0.00018 0.00030 0.00012 0.00042 1.76820 A20 2.12438 -0.00001 0.00005 -0.00000 0.00004 2.12442 A21 2.10326 0.00001 -0.00002 0.00003 0.00001 2.10326 A22 2.05540 -0.00001 -0.00004 -0.00002 -0.00006 2.05533 A23 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09597 A24 2.11552 0.00001 0.00001 0.00001 0.00002 2.11554 A25 2.07167 -0.00001 -0.00001 -0.00001 -0.00002 2.07166 A26 2.11320 -0.00001 0.00002 0.00004 0.00006 2.11326 A27 2.06953 0.00000 -0.00003 -0.00001 -0.00004 2.06949 A28 2.10045 0.00001 0.00000 -0.00002 -0.00002 2.10043 A29 2.05476 -0.00001 -0.00008 -0.00005 -0.00013 2.05463 A30 2.11386 0.00005 0.00006 0.00013 0.00018 2.11404 A31 2.11373 -0.00005 0.00002 -0.00007 -0.00004 2.11368 A32 2.11488 0.00001 0.00006 0.00003 0.00009 2.11497 A33 2.09865 -0.00001 -0.00001 -0.00002 -0.00003 2.09862 A34 2.06961 0.00000 -0.00005 -0.00001 -0.00006 2.06955 A35 2.11252 0.00000 0.00002 0.00001 0.00003 2.11255 A36 2.10034 -0.00001 -0.00003 -0.00002 -0.00005 2.10029 A37 2.07031 0.00001 0.00002 0.00001 0.00002 2.07033 A38 2.11214 0.00001 -0.00003 -0.00000 -0.00003 2.11211 A39 2.10089 0.00001 0.00012 0.00002 0.00014 2.10104 A40 2.07014 -0.00001 -0.00009 -0.00002 -0.00011 2.07003 A41 2.11415 -0.00000 0.00003 0.00006 0.00009 2.11424 A42 2.09598 0.00002 0.00007 -0.00002 0.00005 2.09603 A43 2.07299 -0.00001 -0.00009 -0.00004 -0.00013 2.07286 A44 1.77128 -0.00002 -0.00003 -0.00032 -0.00035 1.77093 A45 1.76737 0.00008 -0.00011 -0.00003 -0.00014 1.76723 A46 2.10295 -0.00011 0.00001 -0.00009 -0.00008 2.10287 A47 2.12430 0.00010 0.00003 0.00014 0.00016 2.12447 A48 2.05576 0.00000 -0.00002 -0.00005 -0.00007 2.05569 A49 2.10057 -0.00006 0.00014 -0.00014 0.00000 2.10057 A50 2.11197 0.00002 -0.00002 0.00006 0.00004 2.11201 A51 2.07064 0.00004 -0.00012 0.00008 -0.00004 2.07060 A52 2.07020 -0.00000 0.00002 0.00001 0.00003 2.07023 A53 2.11486 -0.00001 0.00007 -0.00004 0.00002 2.11489 A54 2.09807 0.00001 -0.00009 0.00004 -0.00005 2.09801 A55 2.11402 0.00000 0.00012 -0.00011 0.00001 2.11403 A56 2.05522 0.00000 -0.00005 0.00001 -0.00004 2.05518 A57 2.11290 -0.00001 -0.00013 0.00012 -0.00001 2.11290 A58 1.77322 0.00007 0.00075 -0.00028 0.00047 1.77369 A59 1.77192 0.00012 0.00067 0.00005 0.00072 1.77264 A60 2.12608 -0.00004 0.00043 0.00001 0.00044 2.12652 A61 2.10153 0.00003 -0.00039 -0.00001 -0.00039 2.10114 A62 2.05522 -0.00000 -0.00006 -0.00001 -0.00007 2.05515 A63 2.09580 -0.00002 -0.00003 -0.00000 -0.00003 2.09577 A64 2.11528 0.00002 -0.00004 0.00003 -0.00001 2.11527 A65 2.07209 0.00000 0.00007 -0.00003 0.00004 2.07213 A66 2.11382 -0.00003 0.00009 0.00000 0.00009 2.11391 A67 2.06912 0.00002 -0.00002 0.00001 -0.00001 2.06910 A68 2.10023 0.00000 -0.00007 -0.00001 -0.00008 2.10015 A69 2.11387 0.00007 0.00026 0.00014 0.00039 2.11426 A70 2.11402 -0.00007 -0.00022 -0.00004 -0.00026 2.11376 A71 2.05450 0.00001 -0.00005 -0.00008 -0.00012 2.05438 A72 2.11464 0.00004 -0.00005 0.00012 0.00007 2.11471 A73 2.09960 -0.00005 0.00009 -0.00007 0.00002 2.09962 A74 2.06891 0.00001 -0.00004 -0.00004 -0.00009 2.06883 A75 2.11277 -0.00004 0.00011 -0.00006 0.00004 2.11282 A76 2.09987 0.00006 -0.00004 0.00006 0.00002 2.09990 A77 2.07054 -0.00003 -0.00007 0.00000 -0.00007 2.07047 A78 2.11304 -0.00001 0.00000 0.00000 0.00000 2.11305 A79 2.10072 -0.00000 0.00002 -0.00003 -0.00000 2.10072 A80 2.06941 0.00001 -0.00002 0.00002 -0.00000 2.06941 A81 2.11540 -0.00001 0.00001 0.00003 0.00005 2.11545 A82 2.09592 0.00001 -0.00001 -0.00003 -0.00003 2.09589 A83 2.07184 0.00000 -0.00001 -0.00001 -0.00002 2.07182 D1 -1.43534 0.00006 0.00297 0.00010 0.00307 -1.43227 D2 -1.62093 0.00004 0.00360 -0.00034 0.00326 -1.61766 D3 1.56464 0.00004 0.00386 -0.00097 0.00289 1.56753 D4 1.96784 0.00001 0.00140 -0.00075 0.00065 1.96848 D5 -1.19892 0.00002 0.00064 -0.00041 0.00023 -1.19869 D6 -0.01275 0.00001 0.00022 0.00033 0.00055 -0.01220 D7 3.11647 0.00002 -0.00127 0.00048 -0.00079 3.11568 D8 -3.13011 0.00000 0.00095 0.00000 0.00095 -3.12916 D9 -0.00090 0.00001 -0.00054 0.00015 -0.00039 -0.00129 D10 -3.12671 -0.00001 0.00118 -0.00030 0.00089 -3.12583 D11 0.02719 -0.00001 0.00061 -0.00015 0.00046 0.02765 D12 -0.00963 0.00000 0.00044 0.00004 0.00048 -0.00915 D13 -3.13891 -0.00000 -0.00013 0.00018 0.00006 -3.13885 D14 -3.13723 0.00000 0.00129 0.00012 0.00141 -3.13583 D15 0.00820 -0.00002 0.00041 -0.00034 0.00006 0.00827 D16 -1.63974 -0.00003 0.00263 0.00057 0.00320 -1.63654 D17 -0.00780 0.00001 -0.00017 0.00026 0.00009 -0.00771 D18 3.13763 -0.00001 -0.00106 -0.00020 -0.00125 3.13638 D19 1.48969 -0.00003 0.00117 0.00071 0.00188 1.49157 D20 -3.07703 0.00001 0.00106 -0.00023 0.00083 -3.07620 D21 -0.00488 0.00001 -0.00015 0.00033 0.00018 -0.00471 D22 0.06847 -0.00001 0.00016 -0.00070 -0.00053 0.06793 D23 3.14062 -0.00001 -0.00105 -0.00014 -0.00119 3.13943 D24 -1.55376 -0.00000 -0.00185 -0.00113 -0.00298 -1.55674 D25 1.51838 -0.00000 -0.00306 -0.00057 -0.00363 1.51475 D26 -1.53236 -0.00000 0.00102 0.00001 0.00103 -1.53133 D27 1.68083 -0.00001 0.00226 -0.00056 0.00169 1.68252 D28 -0.00564 0.00000 0.00005 -0.00014 -0.00008 -0.00572 D29 3.14051 -0.00001 0.00015 -0.00042 -0.00027 3.14024 D30 3.06660 0.00000 -0.00113 0.00042 -0.00071 3.06589 D31 -0.07043 -0.00001 -0.00104 0.00014 -0.00090 -0.07133 D32 1.46423 0.00006 -0.00003 0.00119 0.00116 1.46539 D33 1.16480 -0.00005 -0.00126 -0.00083 -0.00210 1.16271 D34 -1.99632 -0.00008 -0.00219 -0.00077 -0.00296 -1.99928 D35 -0.01589 -0.00002 -0.00057 0.00038 -0.00019 -0.01608 D36 3.13327 -0.00004 -0.00067 0.00000 -0.00067 3.13260 D37 -3.13847 0.00002 0.00034 0.00032 0.00065 -3.13782 D38 0.01070 -0.00000 0.00023 -0.00006 0.00017 0.01087 D39 -3.12280 0.00004 0.00086 -0.00025 0.00061 -3.12219 D40 0.02259 0.00001 0.00054 -0.00017 0.00037 0.02296 D41 0.00001 0.00000 -0.00003 -0.00019 -0.00022 -0.00020 D42 -3.13778 -0.00002 -0.00035 -0.00011 -0.00046 -3.13824 D43 -0.01406 -0.00000 -0.00022 0.00005 -0.00016 -0.01422 D44 3.13249 0.00001 0.00011 0.00003 0.00014 3.13263 D45 3.13500 -0.00003 -0.00032 -0.00031 -0.00064 3.13437 D46 -0.00163 -0.00002 0.00001 -0.00034 -0.00033 -0.00196 D47 0.00623 0.00001 -0.00001 0.00019 0.00019 0.00641 D48 -3.09182 0.00002 0.00011 -0.00013 -0.00002 -3.09184 D49 -3.14041 0.00000 -0.00034 0.00021 -0.00012 -3.14054 D50 0.04473 0.00001 -0.00023 -0.00011 -0.00033 0.04440 D51 0.00447 -0.00001 0.00021 -0.00044 -0.00023 0.00424 D52 3.13543 -0.00001 0.00047 -0.00048 -0.00001 3.13542 D53 3.10252 -0.00002 0.00010 -0.00011 -0.00002 3.10250 D54 -0.04970 -0.00001 0.00036 -0.00016 0.00020 -0.04950 D55 -1.62853 0.00000 -0.00028 0.00082 0.00054 -1.62800 D56 1.55808 0.00001 -0.00016 0.00049 0.00033 1.55841 D57 -0.00763 0.00000 -0.00019 0.00044 0.00025 -0.00737 D58 3.13023 0.00003 0.00012 0.00037 0.00049 3.13072 D59 -3.13876 -0.00000 -0.00045 0.00049 0.00004 -3.13872 D60 -0.00090 0.00002 -0.00014 0.00042 0.00027 -0.00063 D61 0.01310 -0.00001 -0.00021 -0.00005 -0.00025 0.01285 D62 -3.14065 -0.00000 0.00036 -0.00019 0.00017 -3.14048 D63 -3.13297 -0.00000 -0.00030 0.00023 -0.00007 -3.13304 D64 -0.00354 0.00000 0.00027 0.00009 0.00035 -0.00318 D65 -1.44911 0.00002 0.00217 0.00046 0.00263 -1.44648 D66 1.99281 0.00001 -0.00244 -0.00084 -0.00327 1.98954 D67 -1.16911 -0.00000 -0.00146 -0.00120 -0.00266 -1.17177 D68 -0.02145 -0.00001 0.00039 -0.00011 0.00028 -0.02118 D69 3.12089 -0.00002 0.00064 -0.00037 0.00027 3.12116 D70 3.13969 0.00001 -0.00055 0.00023 -0.00032 3.13937 D71 -0.00115 -0.00000 -0.00029 -0.00003 -0.00033 -0.00148 D72 -3.13294 0.00002 -0.00090 0.00054 -0.00035 -3.13329 D73 0.01730 0.00001 -0.00036 0.00009 -0.00027 0.01703 D74 -0.01115 0.00001 0.00005 0.00020 0.00025 -0.01090 D75 3.13909 -0.00001 0.00058 -0.00025 0.00033 3.13942 D76 3.14065 0.00001 0.00032 -0.00004 0.00028 3.14093 D77 0.01004 -0.00001 0.00033 -0.00027 0.00007 0.01011 D78 -0.00020 0.00000 0.00057 -0.00030 0.00027 0.00007 D79 -3.13081 -0.00002 0.00058 -0.00052 0.00006 -3.13075 D80 -3.09961 0.00003 0.00104 0.00005 0.00108 -3.09853 D81 -0.00649 0.00002 -0.00011 0.00039 0.00028 -0.00621 D82 0.05314 0.00001 0.00105 -0.00018 0.00087 0.05401 D83 -3.13692 -0.00001 -0.00010 0.00016 0.00006 -3.13686 D84 -1.53598 -0.00002 0.00413 0.00049 0.00462 -1.53136 D85 1.65568 -0.00000 0.00532 0.00013 0.00545 1.66114 D86 -0.00580 -0.00001 -0.00013 -0.00023 -0.00036 -0.00616 D87 3.14110 0.00001 -0.00001 0.00007 0.00007 3.14117 D88 3.08736 -0.00003 -0.00127 0.00011 -0.00116 3.08620 D89 -0.04893 -0.00001 -0.00115 0.00041 -0.00074 -0.04967 D90 1.46406 0.00008 0.00065 0.00095 0.00161 1.46566 D91 1.14152 0.00001 -0.00642 0.00182 -0.00460 1.13692 D92 -2.02932 -0.00002 -0.00688 0.00124 -0.00564 -2.03496 D93 -0.02271 -0.00003 0.00028 -0.00049 -0.00021 -0.02292 D94 3.12522 -0.00003 0.00014 -0.00062 -0.00048 3.12474 D95 -3.13580 0.00000 0.00074 0.00008 0.00081 -3.13499 D96 0.01213 -0.00000 0.00060 -0.00006 0.00054 0.01267 D97 -3.11223 0.00003 -0.00018 0.00077 0.00059 -3.11164 D98 0.02915 0.00001 0.00006 0.00057 0.00063 0.02978 D99 0.00128 0.00000 -0.00061 0.00021 -0.00040 0.00088 D100 -3.14053 -0.00002 -0.00037 0.00002 -0.00036 -3.14088 D101 -0.01697 0.00001 -0.00035 -0.00008 -0.00042 -0.01740 D102 3.13128 0.00000 -0.00003 -0.00008 -0.00011 3.13117 D103 3.13088 -0.00000 -0.00049 -0.00021 -0.00070 3.13018 D104 -0.00405 -0.00000 -0.00017 -0.00021 -0.00038 -0.00444 D105 -3.09126 -0.00001 0.00035 -0.00055 -0.00020 -3.09146 D106 0.00782 -0.00001 0.00009 0.00006 0.00015 0.00797 D107 0.04356 -0.00000 0.00002 -0.00055 -0.00052 0.04303 D108 -3.14056 -0.00001 -0.00023 0.00006 -0.00017 -3.14072 D109 3.10466 0.00001 -0.00034 0.00070 0.00036 3.10502 D110 -0.04477 0.00002 -0.00028 0.00067 0.00039 -0.04438 D111 0.00559 0.00001 -0.00011 0.00009 -0.00001 0.00557 D112 3.13934 0.00002 -0.00004 0.00006 0.00002 3.13936 D113 -0.01020 -0.00000 0.00038 -0.00023 0.00015 -0.01006 D114 3.13160 0.00002 0.00014 -0.00004 0.00010 3.13171 D115 3.13909 -0.00001 0.00032 -0.00020 0.00012 3.13921 D116 -0.00229 0.00001 0.00008 -0.00001 0.00007 -0.00221 D117 0.01486 0.00000 0.00016 -0.00007 0.00010 0.01496 D118 -3.13526 0.00002 -0.00036 0.00038 0.00002 -3.13524 D119 -3.13195 -0.00002 0.00004 -0.00036 -0.00032 -3.13227 D120 0.00112 0.00000 -0.00049 0.00009 -0.00040 0.00072 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024779 0.001800 NO RMS Displacement 0.006046 0.001200 NO Predicted change in Energy=-8.124964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.510976 -2.304295 -0.553345 2 16 0 4.242222 -1.431056 1.363220 3 6 0 3.715697 0.208413 0.923228 4 6 0 2.418871 0.634993 1.204087 5 9 0 1.548955 -0.190357 1.796666 6 6 0 2.006648 1.920705 0.893315 7 9 0 0.753148 2.281208 1.190326 8 6 0 2.870988 2.826053 0.281381 9 16 0 2.374382 4.503109 -0.027347 10 16 0 1.449171 4.335012 -1.929393 11 6 0 -0.190794 3.817715 -1.475086 12 6 0 -1.056976 4.657240 -0.773127 13 9 0 -0.655849 5.880890 -0.407175 14 6 0 -2.334943 4.247637 -0.434108 15 6 0 -2.807627 2.985001 -0.798037 16 6 0 -1.945057 2.148764 -1.507639 17 6 0 -0.660534 2.554721 -1.836186 18 9 0 0.127733 1.706835 -2.506727 19 9 0 -2.343834 0.924559 -1.875919 20 9 0 -3.117506 5.091541 0.248377 21 6 0 4.169157 2.397754 -0.003852 22 6 0 4.584188 1.118230 0.317540 23 9 0 5.840391 0.755028 0.024484 24 9 0 5.041730 3.226000 -0.592961 25 16 0 -4.473063 2.486046 -0.429096 26 16 0 -4.215364 1.499207 1.432362 27 6 0 -3.696781 -0.116320 0.899881 28 6 0 -2.409707 -0.575671 1.182606 29 9 0 -1.542514 0.203989 1.836886 30 6 0 -2.001838 -1.842749 0.793617 31 9 0 -0.756350 -2.234129 1.088980 32 6 0 -2.859018 -2.695323 0.097092 33 16 0 -2.357745 -4.342387 -0.344039 34 16 0 -1.410233 -4.014576 -2.213501 35 6 0 0.225718 -3.537109 -1.705182 36 6 0 1.078019 -4.421130 -1.041569 37 9 0 0.663100 -5.659471 -0.746959 38 6 0 2.355877 -4.041676 -0.669507 39 6 0 2.844627 -2.766930 -0.963570 40 6 0 1.996880 -1.886402 -1.636508 41 6 0 0.710697 -2.261501 -1.995205 42 9 0 -0.062940 -1.372880 -2.628990 43 9 0 2.411401 -0.650505 -1.942180 44 9 0 3.123935 -4.927730 -0.024891 45 6 0 -4.145161 -2.232716 -0.188970 46 6 0 -4.557003 -0.973554 0.212004 47 9 0 -5.802865 -0.580866 -0.081036 48 9 0 -5.009916 -3.006948 -0.854797 49 17 0 2.930409 2.616035 4.143340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123204 0.000000 3 C 3.020999 1.777267 0.000000 4 C 4.013089 2.760162 1.393776 0.000000 5 F 4.331842 2.996815 2.369954 1.337574 0.000000 6 C 5.120069 4.056219 2.419440 1.385483 2.341390 7 F 6.179684 5.097493 3.625537 2.341975 2.666381 8 C 5.450394 4.601482 2.824454 2.420029 3.625270 9 S 7.154191 6.374701 4.598601 4.059647 5.102644 10 S 7.439661 7.203470 5.504854 4.944609 5.862801 11 C 7.774011 7.433520 5.834351 4.911012 5.458546 12 C 8.917026 8.349421 6.741520 5.671804 6.074035 13 F 9.680635 8.977191 7.284050 6.290430 6.824816 14 C 9.476742 8.873390 7.400537 6.191416 6.305300 15 C 9.033187 8.594938 7.295612 6.070199 5.982908 16 C 7.900682 7.703205 6.458964 5.356195 5.347713 17 C 7.211118 7.082347 5.680751 4.734063 5.061117 18 F 6.254413 6.461569 5.184916 4.490912 4.913084 19 F 7.691757 7.708248 6.713123 5.679229 5.466692 20 F 10.655275 9.897108 8.425736 7.171170 7.216058 21 C 4.746372 4.066203 2.420396 2.762236 4.099468 22 C 3.532347 2.776552 1.396030 2.389159 3.621167 23 F 3.385363 3.020815 2.370834 3.621143 4.738228 24 F 5.555846 5.114101 3.628088 4.101474 5.438868 25 S 10.182130 9.721743 8.606521 7.320686 6.955706 26 S 9.724128 8.951089 8.051528 6.694180 6.017866 27 C 8.617794 8.060459 7.419625 6.169134 5.322354 28 C 7.341493 6.709134 6.180829 4.978086 4.024493 29 F 6.974914 6.030000 5.337001 4.034695 3.116778 30 C 6.666639 6.283488 6.075712 5.084324 4.042850 31 F 5.517869 5.070095 5.098303 4.281021 3.161053 32 C 7.408966 7.323186 7.234712 6.338182 5.347301 33 S 7.167773 7.412837 7.694313 7.070153 6.089686 34 S 6.382938 7.170618 7.344922 6.925347 6.281949 35 C 4.605431 5.475660 5.754775 5.538970 5.021419 36 C 4.062579 4.973503 5.678948 5.692559 5.116327 37 F 5.108899 5.928108 6.822019 6.819793 6.096390 38 C 2.770639 3.808624 4.738056 5.038408 4.643899 39 C 1.777368 3.025191 3.629248 4.056240 3.992042 40 C 2.769216 3.774556 3.727578 3.821582 3.855372 41 C 4.064838 4.943715 4.862895 4.641443 4.401204 42 F 5.108478 5.871588 5.421886 4.988328 4.856232 43 F 3.011993 3.858346 3.263357 3.398758 3.864521 44 F 3.014226 3.924811 5.256337 5.740329 5.314258 45 C 8.664099 8.567389 8.305973 7.297320 6.366862 46 C 9.197004 8.885999 8.386922 7.227342 6.356672 47 F 10.467502 10.183933 9.603882 8.409922 7.597863 48 F 9.551544 9.643915 9.467643 8.525820 7.614607 49 Cl 6.983314 5.082211 4.096637 3.581258 3.910387 6 7 8 9 10 6 C 0.000000 7 F 1.337700 0.000000 8 C 1.393270 2.368181 0.000000 9 S 2.766163 3.007985 1.776077 0.000000 10 S 3.755974 3.799370 3.030849 2.121804 0.000000 11 C 3.746561 3.218121 3.666481 3.024210 1.778617 12 C 4.432995 3.574524 4.460284 3.514849 2.778768 13 F 4.946031 4.182702 4.716431 3.350351 3.022912 14 C 5.101576 4.005239 5.443762 4.733758 4.069770 15 C 5.212546 4.138603 5.782480 5.454524 4.606824 16 C 4.629532 3.817967 5.182046 5.137292 4.059353 17 C 3.868593 3.351579 4.126664 4.034704 2.762061 18 F 3.890546 3.793316 4.068371 4.360494 2.997804 19 F 5.252395 4.564390 5.955165 6.203612 5.101072 20 F 6.060288 4.875162 6.402779 5.530200 5.115619 21 C 2.389337 3.620603 1.396439 2.766638 3.854738 22 C 2.760289 4.097700 2.419302 4.057043 5.022423 23 F 4.100154 5.437689 3.629394 5.105293 5.993057 24 F 3.622780 4.739692 2.374143 3.010925 3.990293 25 S 6.637397 5.475196 7.386168 7.149648 6.382980 26 S 6.259526 5.035496 7.300798 7.387755 7.171481 27 C 6.056288 5.063040 7.223274 7.684914 7.368852 28 C 5.081317 4.262097 6.345839 7.081349 6.977843 29 F 4.053886 3.162743 5.364123 6.107362 6.340378 30 C 5.499226 4.975374 6.767904 7.752109 7.582149 31 F 4.993505 4.762051 6.278156 7.512526 7.558341 32 C 6.753991 6.245700 7.959429 8.900640 8.490745 33 S 7.733389 7.476894 8.894792 10.036739 9.607457 34 S 7.520302 7.476841 8.446745 9.573586 8.830206 35 C 6.301716 6.520350 7.171730 8.489817 7.969780 36 C 6.695148 7.071650 7.581991 9.074759 8.808860 37 F 7.871130 8.174079 8.828158 10.330748 10.094838 38 C 6.173683 6.782815 6.952354 8.568901 8.519292 39 C 5.111180 5.873436 5.729927 7.345142 7.301897 40 C 4.571014 5.187180 5.162325 6.599830 6.252340 41 C 5.245368 5.548479 5.977701 7.238803 6.638047 42 F 5.247621 5.348414 5.891454 6.872869 5.946087 43 F 3.849023 4.599711 4.152337 5.497972 5.077542 44 F 6.999464 7.685452 7.763951 9.460579 9.603663 45 C 7.501133 6.802308 8.662489 9.375601 8.801175 46 C 7.205722 6.304625 8.343673 8.837151 8.297023 47 F 8.258069 7.265613 9.325994 9.628970 8.954011 48 F 8.750419 8.084555 9.870332 10.564729 9.837629 49 Cl 3.449562 3.684137 3.868121 4.611382 6.482826 11 12 13 14 15 11 C 0.000000 12 C 1.395642 0.000000 13 F 2.369261 1.338710 0.000000 14 C 2.421950 1.384163 2.342562 0.000000 15 C 2.828360 2.421111 3.628924 1.396469 0.000000 16 C 2.421548 2.760552 4.099005 2.389508 1.395297 17 C 1.395064 2.389110 3.620151 2.763229 2.423407 18 F 2.370983 3.621297 4.737600 4.100756 3.629003 19 F 3.628581 4.099397 5.437988 3.622395 2.371150 20 F 3.627478 2.340485 2.666940 1.338045 2.372450 21 C 4.815599 5.745392 5.964528 6.775729 7.046354 22 C 5.770718 6.748102 7.118015 7.631025 7.705081 23 F 6.928489 7.964742 8.286250 8.901950 8.968698 24 F 5.339249 6.266987 6.288511 7.448777 7.855733 25 S 4.604917 4.062277 5.108480 2.770341 1.777288 26 S 5.479588 4.981241 5.937439 3.817533 3.027208 27 C 5.780056 5.705646 6.849977 4.762169 3.645780 28 C 5.593634 5.747881 6.876816 5.087599 4.093858 29 F 5.084813 5.184531 6.168403 4.704939 4.034521 30 C 6.361426 6.752577 7.931468 6.221822 5.146827 31 F 6.596901 7.144843 8.252401 6.842883 5.916747 32 C 7.211853 7.620027 8.869028 6.982946 5.750650 33 S 8.518346 9.103263 10.364161 8.590527 7.355211 34 S 7.960972 8.797719 10.087227 8.502088 7.276697 35 C 7.370201 8.346339 9.547810 8.293062 7.249966 36 C 8.347239 9.329902 10.466154 9.336212 8.367098 37 F 9.543393 10.459152 11.620456 10.355526 9.315334 38 C 8.300875 9.345022 10.372879 9.527430 8.720807 39 C 7.268630 8.389104 9.345999 8.735699 8.065983 40 C 6.111377 7.272600 8.299341 7.605057 6.893249 41 C 6.167664 7.244799 8.407605 7.354035 6.429432 42 F 5.318846 6.387071 7.609545 6.447458 5.465969 43 F 5.191780 6.447362 7.377220 6.985260 6.462524 44 F 9.464317 10.483869 11.456839 10.684295 9.919299 45 C 7.341582 7.572953 8.834789 6.732901 5.420750 46 C 6.698232 6.702724 7.911118 5.711029 4.444171 47 F 7.265413 7.102127 8.267553 5.955299 4.711789 48 F 8.377632 8.623930 9.907165 7.743479 6.384102 49 Cl 6.538551 6.651121 6.650392 7.165130 7.581451 16 17 18 19 20 16 C 0.000000 17 C 1.386631 0.000000 18 F 2.343061 1.337871 0.000000 19 F 1.339153 2.343609 2.668055 0.000000 20 F 3.621901 4.100923 5.438603 4.740774 0.000000 21 C 6.301349 5.167979 4.803631 6.934984 7.772745 22 C 6.857428 5.848859 5.308760 7.269543 8.666491 23 F 8.056247 6.997358 6.320398 8.403679 9.954868 24 F 7.128273 5.874695 5.487963 7.841503 8.411969 25 S 2.769084 4.064480 5.107939 3.010840 3.014153 26 S 3.770918 4.943110 5.867028 3.844160 3.938525 27 C 3.741029 4.882553 5.436523 3.258675 5.280326 28 C 3.856924 4.687437 5.025894 3.407287 5.787146 29 F 3.889735 4.449190 4.890321 3.866039 5.375140 30 C 4.607730 5.296480 5.294042 3.860230 7.044600 31 F 5.231176 5.612385 5.407578 4.613897 7.742553 32 C 5.184174 6.011144 5.922799 4.154724 7.792623 33 S 6.607520 7.257901 6.888244 5.485214 9.482995 34 S 6.226639 6.622694 5.931767 5.037919 9.586292 35 C 6.089370 6.157352 5.305753 5.151527 9.457650 36 C 7.247049 7.233013 6.371945 6.401688 10.476512 37 F 8.267384 8.391148 7.592487 7.325684 11.439752 38 C 7.584329 7.346586 6.433147 6.943069 10.687193 39 C 6.884848 6.431763 5.456869 6.432698 9.938381 40 C 5.642521 5.179314 4.142745 5.176931 8.854458 41 C 5.171188 5.010145 4.043413 4.415356 8.588133 42 F 4.147501 4.051136 3.088033 3.323826 7.707033 43 F 5.196485 4.440888 3.330300 5.009738 8.266707 44 F 8.830061 8.578465 7.691176 8.220224 11.807457 45 C 5.077076 6.146177 6.256970 4.007363 7.408920 46 C 4.419084 5.641478 6.043404 3.586136 6.233687 47 F 4.936472 6.273438 6.803642 4.177656 6.284575 48 F 6.033318 7.128282 7.165476 4.858748 8.389502 49 Cl 7.478106 6.975196 7.273584 8.179866 7.607637 21 22 23 24 25 21 C 0.000000 22 C 1.383014 0.000000 23 F 2.343582 1.340091 0.000000 24 F 1.339561 2.341165 2.669232 0.000000 25 S 8.653127 9.190331 10.467545 9.544929 0.000000 26 S 8.553963 8.878068 10.181067 9.632109 2.122566 27 C 8.307243 8.392716 9.616820 9.474242 3.023425 28 C 7.316447 7.247911 8.436595 8.551565 4.028540 29 F 6.389375 6.378144 7.622056 7.641268 4.350929 30 C 7.529874 7.236697 8.297022 8.787870 5.132294 31 F 6.849033 6.352541 7.320192 8.140004 6.196658 32 C 8.680142 8.366187 9.358948 9.897477 5.452394 33 S 9.388594 8.857001 9.660688 10.587478 7.149077 34 S 8.782376 8.287639 8.962659 9.832595 7.404263 35 C 7.325834 6.690280 7.275901 8.376792 7.745020 36 C 7.558385 6.695140 7.114019 8.625013 8.882495 37 F 8.818363 7.902235 8.279207 9.906953 9.634866 38 C 6.722897 5.706510 5.969240 7.748470 9.450046 39 C 5.417509 4.445423 4.728112 6.393733 9.023747 40 C 5.073298 4.420439 4.950619 6.041255 7.901665 41 C 6.134745 5.636958 6.284294 7.129993 7.201616 42 F 6.246574 6.040155 6.813093 7.166085 6.259395 43 F 4.017301 3.599411 4.195386 4.875071 7.715129 44 F 7.399706 6.229223 6.298834 8.395472 10.622703 45 C 9.518582 9.364130 10.425135 10.693912 4.736231 46 C 9.357253 9.378064 10.541773 10.508087 3.519501 47 F 10.407659 10.532647 11.720118 11.504762 3.360873 48 F 10.685986 10.508963 11.517585 11.830207 5.535559 49 Cl 4.333744 4.428899 5.375530 5.221329 8.702613 26 27 28 29 30 26 S 0.000000 27 C 1.778312 0.000000 28 C 2.761864 1.395527 0.000000 29 F 2.997559 2.370959 1.337153 0.000000 30 C 4.059109 2.421711 1.386779 2.342760 0.000000 31 F 5.101028 3.628638 2.343681 2.668677 1.338528 32 C 4.606160 2.827999 2.423457 3.628509 1.395273 33 S 6.382051 4.604346 4.064664 5.107893 2.769318 34 S 7.180730 5.487973 4.935439 5.849737 3.756273 35 C 7.411604 5.820150 4.904579 5.446899 3.751914 36 C 8.318091 6.715604 5.647897 6.045199 4.416048 37 F 8.932834 7.242041 6.245829 6.776514 4.903329 38 C 8.848754 7.382823 6.176917 6.285311 5.095654 39 C 8.589754 7.299877 6.084054 5.992989 5.237369 40 C 7.711828 6.479525 5.392906 5.381590 4.679440 41 C 7.082176 5.692907 4.762082 5.083357 3.912892 42 F 6.479667 5.218877 4.546550 4.961825 3.961608 43 F 7.740982 6.758147 5.745691 5.535788 5.327542 44 F 9.863793 8.398038 7.142804 7.181678 6.038262 45 C 4.069508 2.421936 2.763841 4.100658 2.389851 46 C 2.778586 1.395710 2.389824 3.621325 2.760914 47 F 3.022786 2.369302 3.620820 4.737617 4.099411 48 F 5.115452 3.627527 4.101610 5.438580 3.622315 49 Cl 7.723909 7.868001 6.889831 5.580746 7.445029 31 32 33 34 35 31 F 0.000000 32 C 2.370180 0.000000 33 S 3.010442 1.777270 0.000000 34 S 3.808403 3.029561 2.121351 0.000000 35 C 3.235669 3.670475 3.029103 1.778398 0.000000 36 C 3.561899 4.446933 3.506740 2.780308 1.395813 37 F 4.137448 4.680160 3.320024 3.025745 2.369370 38 C 4.005678 5.440171 4.734405 4.070410 2.421733 39 C 4.178979 5.801869 5.470883 4.606819 2.828753 40 C 3.889663 5.219144 5.163827 4.058382 2.422099 41 C 3.415431 4.160381 4.058544 2.760303 1.395168 42 F 3.878900 4.122915 4.393758 2.994393 2.370787 43 F 4.661592 6.009761 6.239295 5.098576 3.628479 44 F 4.853123 6.387037 5.522074 5.116888 3.627240 45 C 3.621767 1.396425 2.769407 3.841039 4.806758 46 C 4.099159 2.420919 4.061398 5.003304 5.755157 47 F 5.437787 3.628898 5.107549 5.969337 6.908041 48 F 4.740079 2.372671 3.013019 3.977324 5.330674 49 Cl 6.815086 8.837426 9.824499 10.159508 8.909643 36 37 38 39 40 36 C 0.000000 37 F 1.338821 0.000000 38 C 1.383957 2.342809 0.000000 39 C 2.421438 3.629431 1.396541 0.000000 40 C 2.760997 4.099551 2.389389 1.395296 0.000000 41 C 2.389214 3.620301 2.762809 2.423506 1.386949 42 F 3.621259 4.737513 4.100332 3.629180 2.343413 43 F 4.099588 5.438277 3.622544 2.371628 1.338919 44 F 2.340096 2.666934 1.338108 2.372380 3.621773 45 C 5.726927 5.930714 6.765113 7.052838 6.319808 46 C 6.723891 7.080035 7.614351 7.705991 6.870493 47 F 7.938314 8.248902 8.881924 8.963083 8.059773 48 F 6.252820 6.263435 7.440424 7.858962 7.138760 49 Cl 8.935117 9.876219 8.235211 7.420525 7.385801 41 42 43 44 45 41 C 0.000000 42 F 1.337851 0.000000 43 F 2.343184 2.667564 0.000000 44 F 4.100564 5.438241 4.741135 0.000000 45 C 5.180991 4.832964 6.968905 7.754339 0.000000 46 C 5.854848 5.331727 7.300926 8.642247 1.384154 47 F 6.993931 6.329778 8.422759 9.929055 2.342699 48 F 5.880616 5.503681 7.862008 8.398671 1.338119 49 Cl 8.148570 8.410471 6.926269 8.620903 9.609525 46 47 48 49 46 C 0.000000 47 F 1.338749 0.000000 48 F 2.340488 2.667086 0.000000 49 Cl 9.187050 10.214480 10.938376 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.223996 4.519259 -0.457058 2 16 0 -2.683990 3.572069 1.386642 3 6 0 -3.100374 1.933994 0.837083 4 6 0 -2.289005 0.849297 1.165296 5 9 0 -1.177701 1.030167 1.887374 6 6 0 -2.619758 -0.436233 0.768334 7 9 0 -1.809769 -1.442583 1.115632 8 6 0 -3.768284 -0.685951 0.020183 9 16 0 -4.244050 -2.343616 -0.404364 10 16 0 -3.182552 -2.645501 -2.216584 11 6 0 -1.587100 -3.142708 -1.607656 12 6 0 -1.404171 -4.347534 -0.927399 13 9 0 -2.447180 -5.155720 -0.701320 14 6 0 -0.155735 -4.729029 -0.467207 15 6 0 0.967788 -3.928224 -0.682922 16 6 0 0.786863 -2.727846 -1.370826 17 6 0 -0.466122 -2.340079 -1.820726 18 9 0 -0.583194 -1.172723 -2.463745 19 9 0 1.828475 -1.917807 -1.599326 20 9 0 -0.042477 -5.890362 0.187654 21 6 0 -4.579359 0.401085 -0.312312 22 6 0 -4.255457 1.682629 0.094454 23 9 0 -5.066627 2.692573 -0.248853 24 9 0 -5.694824 0.219151 -1.031383 25 16 0 2.583365 -4.451586 -0.158749 26 16 0 2.713481 -3.558712 1.762483 27 6 0 3.226630 -1.908238 1.344147 28 6 0 2.381456 -0.822988 1.579539 29 9 0 1.165014 -1.014458 2.100679 30 6 0 2.779937 0.471049 1.279816 31 9 0 1.930601 1.476258 1.524443 32 6 0 4.032578 0.730267 0.722605 33 16 0 4.567681 2.393898 0.399052 34 16 0 3.800737 2.717770 -1.552109 35 6 0 2.128199 3.209519 -1.200683 36 6 0 1.836118 4.392083 -0.519123 37 9 0 2.828446 5.179893 -0.086593 38 6 0 0.528770 4.771734 -0.270038 39 6 0 -0.544813 3.994614 -0.710299 40 6 0 -0.253601 2.817833 -1.401119 41 6 0 1.056839 2.429439 -1.636752 42 9 0 1.278000 1.285575 -2.294407 43 9 0 -1.243082 2.032250 -1.844392 44 9 0 0.309676 5.909959 0.398524 45 6 0 4.875548 -0.357046 0.483539 46 6 0 4.483432 -1.647162 0.796154 47 9 0 5.332113 -2.653753 0.553743 48 9 0 6.088216 -0.168299 -0.049728 49 17 0 -4.112603 -0.624200 3.872454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513471 0.0489293 0.0306509 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.9650736058 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.7894850136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999872 0.000058 0.000080 -0.015995 Ang= 1.83 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81369792. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 5170. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 5170 59. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 5170. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2601 1879. Error on total polarization charges = 0.03219 SCF Done: E(RB3LYP) = -6158.91728278 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010868 0.000020336 -0.000004811 2 16 -0.000011686 -0.000024577 0.000022610 3 6 -0.000034289 0.000037872 -0.000000799 4 6 0.000025164 0.000011646 0.000155560 5 9 0.000019421 -0.000067273 -0.000035163 6 6 -0.000008212 0.000055995 0.000026577 7 9 0.000079020 0.000025966 -0.000022521 8 6 0.000028500 0.000027096 0.000006847 9 16 -0.000015519 0.000001487 0.000015205 10 16 -0.000017455 -0.000048324 -0.000013341 11 6 -0.000005486 -0.000009862 0.000008882 12 6 0.000001340 -0.000021915 0.000018226 13 9 -0.000003835 0.000007733 -0.000004817 14 6 -0.000031391 0.000029772 0.000013233 15 6 -0.000021163 0.000051541 0.000023402 16 6 -0.000006028 -0.000013193 -0.000041997 17 6 0.000032834 0.000006194 0.000006121 18 9 -0.000052350 0.000046244 -0.000016475 19 9 -0.000001457 -0.000009247 0.000004923 20 9 0.000005224 -0.000029398 0.000002251 21 6 -0.000015714 -0.000033130 -0.000019960 22 6 0.000043022 0.000041025 -0.000008014 23 9 -0.000007240 0.000005683 0.000023549 24 9 -0.000016016 -0.000010329 0.000025223 25 16 0.000022840 -0.000027518 0.000004756 26 16 0.000053442 0.000004140 -0.000007971 27 6 0.000007311 -0.000033301 -0.000046336 28 6 0.000023218 0.000055948 0.000014322 29 9 -0.000114093 0.000009470 0.000023822 30 6 0.000037220 -0.000018154 -0.000120636 31 9 -0.000031812 0.000017685 0.000015954 32 6 0.000007387 0.000069013 0.000040001 33 16 0.000007856 0.000006829 -0.000019925 34 16 0.000005241 -0.000034429 0.000063800 35 6 -0.000002499 0.000033932 0.000033323 36 6 -0.000019453 0.000026862 -0.000046666 37 9 -0.000021817 -0.000010321 0.000011317 38 6 0.000040821 -0.000027506 -0.000013458 39 6 -0.000047977 -0.000050149 -0.000056610 40 6 -0.000000072 -0.000048153 -0.000029807 41 6 -0.000048469 -0.000036991 0.000064333 42 9 0.000044875 0.000024322 -0.000032813 43 9 0.000039086 -0.000034970 -0.000015125 44 9 0.000011666 0.000001978 0.000000951 45 6 -0.000029687 -0.000060028 -0.000019947 46 6 -0.000002750 0.000042952 -0.000006713 47 9 0.000009979 -0.000013984 0.000003291 48 9 0.000013675 0.000002689 -0.000014279 49 17 -0.000003540 -0.000001657 -0.000030293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155560 RMS 0.000034320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408845 RMS 0.000065236 Search for a local minimum. Step number 33 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 4.97D-06 DEPred=-8.12D-07 R=-6.12D+00 Trust test=-6.12D+00 RLast= 1.72D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.30321 0.00000 0.00032 0.00686 0.00726 Eigenvalues --- 0.00968 0.01391 0.01486 0.01575 0.01662 Eigenvalues --- 0.01719 0.01878 0.01974 0.02087 0.02088 Eigenvalues --- 0.02140 0.02149 0.02206 0.02239 0.02298 Eigenvalues --- 0.02305 0.02310 0.02333 0.02345 0.02377 Eigenvalues --- 0.02382 0.02389 0.02407 0.02426 0.02428 Eigenvalues --- 0.02438 0.02457 0.02489 0.02508 0.02588 Eigenvalues --- 0.02632 0.02712 0.02770 0.02865 0.03130 Eigenvalues --- 0.03276 0.03541 0.04109 0.04751 0.06626 Eigenvalues --- 0.09649 0.10133 0.11665 0.13128 0.15099 Eigenvalues --- 0.17529 0.18013 0.19701 0.22697 0.23353 Eigenvalues --- 0.24123 0.24474 0.24815 0.24852 0.24928 Eigenvalues --- 0.24960 0.24990 0.24992 0.24996 0.24997 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25007 0.25015 0.25018 0.25043 Eigenvalues --- 0.25066 0.25093 0.25111 0.25154 0.25204 Eigenvalues --- 0.25315 0.25378 0.25795 0.25881 0.26164 Eigenvalues --- 0.26400 0.27074 0.27105 0.27786 0.28280 Eigenvalues --- 0.28574 0.29137 0.29253 0.29697 0.29813 Eigenvalues --- 0.29864 0.30115 0.30362 0.31005 0.33535 Eigenvalues --- 0.37464 0.43262 0.43396 0.43924 0.44266 Eigenvalues --- 0.44744 0.45010 0.45218 0.45648 0.46805 Eigenvalues --- 0.47463 0.47855 0.48137 0.48560 0.49281 Eigenvalues --- 0.49438 0.49719 0.49835 0.50280 0.50437 Eigenvalues --- 0.50565 0.50818 0.51559 0.52294 0.52867 Eigenvalues --- 0.53955 0.54044 0.54814 0.54890 0.55480 Eigenvalues --- 0.55833 0.56485 0.56544 0.56899 0.56969 Eigenvalues --- 0.57050 0.57638 0.58237 0.58561 0.59685 Eigenvalues --- 0.60372 Eigenvalue 2 is 4.80D-06 Eigenvector: R10 D92 D85 D84 D91 1 -0.55365 -0.26484 0.25048 0.23085 -0.22234 D34 D33 D1 D16 D25 1 -0.21189 -0.18698 0.17938 0.16785 -0.14504 Use linear search instead of GDIIS. RFO step: Lambda=-3.03212609D-01 EMin=-3.03209983D-01 I= 1 Eig= -3.03D-01 Dot1= 1.11D-04 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.11D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -9.27D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09630215 RMS(Int)= 0.00099596 Iteration 2 RMS(Cart)= 0.00224455 RMS(Int)= 0.00012904 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00012904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01227 0.00010 0.00000 0.01113 0.01105 4.02333 R2 3.35874 0.00005 0.00000 0.00235 0.00233 3.36106 R3 3.35855 0.00008 0.00000 0.00355 0.00354 3.36209 R4 2.63385 -0.00002 0.00000 -0.00828 -0.00833 2.62552 R5 2.63811 0.00004 0.00000 0.00257 0.00262 2.64073 R6 2.52765 0.00001 0.00000 -0.00051 -0.00051 2.52714 R7 2.61818 0.00007 0.00000 0.00418 0.00409 2.62228 R8 2.52789 -0.00007 0.00000 -0.00597 -0.00597 2.52192 R9 2.63290 -0.00006 0.00000 0.00018 0.00014 2.63304 R10 6.51873 -0.00003 0.00000 0.01087 0.01087 6.52960 R11 3.35630 0.00003 0.00000 0.01399 0.01397 3.37027 R12 2.63889 0.00002 0.00000 0.00222 0.00224 2.64113 R13 4.00963 0.00008 0.00000 0.00279 0.00285 4.01248 R14 3.36110 0.00005 0.00000 0.00114 0.00113 3.36223 R15 2.63738 0.00004 0.00000 0.00183 0.00183 2.63921 R16 2.63629 -0.00003 0.00000 -0.00314 -0.00314 2.63315 R17 2.52979 0.00000 0.00000 -0.00085 -0.00085 2.52894 R18 2.61569 0.00004 0.00000 0.00215 0.00221 2.61790 R19 2.63894 -0.00001 0.00000 -0.00166 -0.00161 2.63734 R20 2.52854 -0.00002 0.00000 -0.00170 -0.00170 2.52684 R21 2.63673 -0.00000 0.00000 -0.00189 -0.00195 2.63478 R22 3.35859 -0.00003 0.00000 -0.00114 -0.00114 3.35745 R23 2.62035 -0.00002 0.00000 -0.00355 -0.00361 2.61674 R24 2.53063 0.00001 0.00000 0.00184 0.00184 2.53247 R25 2.52821 -0.00005 0.00000 -0.00272 -0.00272 2.52549 R26 2.61352 0.00002 0.00000 0.00203 0.00210 2.61562 R27 2.53140 -0.00003 0.00000 -0.00194 -0.00194 2.52946 R28 2.53241 -0.00001 0.00000 -0.00076 -0.00076 2.53164 R29 4.01107 -0.00006 0.00000 -0.00937 -0.00941 4.00166 R30 3.36052 -0.00002 0.00000 -0.00255 -0.00250 3.35802 R31 2.63716 -0.00010 0.00000 -0.00281 -0.00282 2.63435 R32 2.63751 -0.00001 0.00000 -0.00352 -0.00349 2.63402 R33 2.52685 -0.00005 0.00000 -0.00330 -0.00330 2.52355 R34 2.62063 0.00002 0.00000 0.00020 0.00022 2.62085 R35 2.52945 -0.00003 0.00000 -0.00041 -0.00041 2.52904 R36 2.63668 -0.00002 0.00000 -0.00029 -0.00027 2.63642 R37 3.35855 0.00004 0.00000 0.00616 0.00620 3.36476 R38 2.63886 0.00003 0.00000 0.00164 0.00164 2.64050 R39 4.00877 -0.00004 0.00000 -0.00899 -0.00893 3.99984 R40 3.36069 -0.00001 0.00000 -0.00246 -0.00248 3.35820 R41 2.63770 0.00001 0.00000 0.00013 0.00016 2.63786 R42 2.63648 -0.00004 0.00000 -0.00928 -0.00933 2.62716 R43 2.53000 0.00002 0.00000 0.00066 0.00066 2.53066 R44 2.61530 0.00006 0.00000 0.00440 0.00447 2.61977 R45 2.63908 -0.00000 0.00000 0.00137 0.00141 2.64049 R46 2.52866 0.00001 0.00000 -0.00019 -0.00019 2.52847 R47 2.63673 -0.00007 0.00000 -0.00455 -0.00460 2.63213 R48 2.62095 -0.00004 0.00000 -0.00358 -0.00368 2.61728 R49 2.53019 -0.00002 0.00000 -0.00135 -0.00135 2.52884 R50 2.52817 0.00001 0.00000 -0.00210 -0.00210 2.52608 R51 2.61567 0.00004 0.00000 0.00315 0.00317 2.61884 R52 2.52868 -0.00001 0.00000 -0.00108 -0.00108 2.52760 R53 2.52987 -0.00002 0.00000 -0.00153 -0.00153 2.52834 A1 1.76881 0.00018 0.00000 0.01862 0.01789 1.78670 A2 1.76545 0.00034 0.00000 0.03379 0.03334 1.79879 A3 2.10376 -0.00011 0.00000 -0.01779 -0.01798 2.08578 A4 2.12268 0.00012 0.00000 0.01673 0.01689 2.13957 A5 2.05647 -0.00001 0.00000 0.00087 0.00087 2.05734 A6 2.10081 -0.00008 0.00000 -0.01434 -0.01436 2.08646 A7 2.11257 -0.00000 0.00000 0.00014 0.00015 2.11272 A8 2.06972 0.00008 0.00000 0.01427 0.01426 2.08398 A9 2.07041 0.00005 0.00000 0.00211 0.00209 2.07250 A10 2.11408 0.00003 0.00000 0.00309 0.00312 2.11719 A11 1.46666 0.00002 0.00000 0.00968 0.00969 1.47634 A12 2.09870 -0.00007 0.00000 -0.00521 -0.00523 2.09347 A13 1.55822 0.00001 0.00000 0.00381 0.00379 1.56201 A14 1.68775 -0.00002 0.00000 -0.00873 -0.00874 1.67902 A15 2.11351 -0.00002 0.00000 -0.00235 -0.00263 2.11088 A16 2.05683 -0.00003 0.00000 -0.00537 -0.00537 2.05146 A17 2.11068 0.00005 0.00000 0.00742 0.00768 2.11836 A18 1.77515 0.00023 0.00000 0.03245 0.03265 1.80780 A19 1.76820 0.00041 0.00000 0.03309 0.03335 1.80155 A20 2.12442 0.00007 0.00000 0.01286 0.01309 2.13751 A21 2.10326 -0.00005 0.00000 -0.01188 -0.01213 2.09113 A22 2.05533 -0.00002 0.00000 -0.00110 -0.00110 2.05423 A23 2.09597 0.00000 0.00000 0.00085 0.00088 2.09684 A24 2.11554 0.00001 0.00000 -0.00146 -0.00150 2.11404 A25 2.07166 -0.00001 0.00000 0.00060 0.00063 2.07228 A26 2.11326 -0.00002 0.00000 -0.00112 -0.00112 2.11214 A27 2.06949 0.00003 0.00000 0.00381 0.00381 2.07329 A28 2.10043 -0.00001 0.00000 -0.00267 -0.00268 2.09775 A29 2.05463 0.00001 0.00000 0.00257 0.00257 2.05720 A30 2.11404 0.00007 0.00000 0.00258 0.00264 2.11669 A31 2.11368 -0.00008 0.00000 -0.00515 -0.00521 2.10848 A32 2.11497 0.00000 0.00000 -0.00260 -0.00261 2.11236 A33 2.09862 -0.00000 0.00000 0.00178 0.00178 2.10040 A34 2.06955 0.00000 0.00000 0.00085 0.00085 2.07040 A35 2.11255 0.00002 0.00000 0.00373 0.00378 2.11633 A36 2.10029 -0.00000 0.00000 0.00045 0.00042 2.10072 A37 2.07033 -0.00002 0.00000 -0.00417 -0.00419 2.06614 A38 2.11211 0.00003 0.00000 0.00286 0.00282 2.11493 A39 2.10104 -0.00002 0.00000 -0.00166 -0.00164 2.09940 A40 2.07003 -0.00001 0.00000 -0.00121 -0.00119 2.06884 A41 2.11424 -0.00002 0.00000 -0.00165 -0.00168 2.11256 A42 2.09603 0.00001 0.00000 -0.00050 -0.00048 2.09555 A43 2.07286 0.00001 0.00000 0.00215 0.00216 2.07502 A44 1.77093 -0.00003 0.00000 -0.00668 -0.00726 1.76368 A45 1.76723 0.00021 0.00000 0.01164 0.01134 1.77857 A46 2.10287 -0.00020 0.00000 -0.01263 -0.01260 2.09027 A47 2.12447 0.00017 0.00000 0.00850 0.00847 2.13294 A48 2.05569 0.00004 0.00000 0.00399 0.00396 2.05965 A49 2.10057 -0.00012 0.00000 -0.00433 -0.00435 2.09622 A50 2.11201 0.00003 0.00000 0.00012 0.00011 2.11212 A51 2.07060 0.00010 0.00000 0.00422 0.00419 2.07479 A52 2.07023 -0.00001 0.00000 -0.00174 -0.00179 2.06844 A53 2.11489 -0.00003 0.00000 -0.00188 -0.00187 2.11302 A54 2.09801 0.00004 0.00000 0.00375 0.00370 2.10172 A55 2.11403 0.00006 0.00000 0.00935 0.00924 2.12327 A56 2.05518 0.00001 0.00000 0.00120 0.00116 2.05634 A57 2.11290 -0.00008 0.00000 -0.01111 -0.01103 2.10187 A58 1.77369 0.00028 0.00000 0.03447 0.03479 1.80848 A59 1.77264 0.00020 0.00000 0.00948 0.00982 1.78246 A60 2.12652 -0.00001 0.00000 0.00778 0.00802 2.13454 A61 2.10114 0.00002 0.00000 -0.00629 -0.00654 2.09460 A62 2.05515 -0.00001 0.00000 -0.00157 -0.00156 2.05359 A63 2.09577 -0.00002 0.00000 -0.00093 -0.00091 2.09486 A64 2.11527 0.00002 0.00000 -0.00038 -0.00043 2.11484 A65 2.07213 0.00001 0.00000 0.00130 0.00132 2.07346 A66 2.11391 -0.00005 0.00000 -0.00173 -0.00177 2.11213 A67 2.06910 0.00004 0.00000 0.00155 0.00157 2.07067 A68 2.10015 0.00001 0.00000 0.00021 0.00023 2.10038 A69 2.11426 0.00013 0.00000 0.00987 0.01009 2.12435 A70 2.11376 -0.00013 0.00000 -0.00864 -0.00887 2.10489 A71 2.05438 0.00000 0.00000 -0.00123 -0.00122 2.05315 A72 2.11471 0.00005 0.00000 0.00085 0.00087 2.11559 A73 2.09962 -0.00007 0.00000 -0.00113 -0.00114 2.09848 A74 2.06883 0.00001 0.00000 0.00028 0.00027 2.06910 A75 2.11282 -0.00002 0.00000 0.00407 0.00409 2.11691 A76 2.09990 0.00007 0.00000 -0.00007 -0.00008 2.09982 A77 2.07047 -0.00005 0.00000 -0.00400 -0.00401 2.06646 A78 2.11305 -0.00001 0.00000 -0.00035 -0.00036 2.11269 A79 2.10072 -0.00001 0.00000 -0.00111 -0.00111 2.09961 A80 2.06941 0.00002 0.00000 0.00144 0.00145 2.07086 A81 2.11545 -0.00003 0.00000 -0.00299 -0.00298 2.11247 A82 2.09589 0.00003 0.00000 0.00134 0.00132 2.09721 A83 2.07182 0.00001 0.00000 0.00171 0.00169 2.07351 D1 -1.43227 0.00009 0.00000 0.00794 0.00830 -1.42396 D2 -1.61766 0.00010 0.00000 0.02031 0.02022 -1.59745 D3 1.56753 0.00009 0.00000 0.02043 0.02024 1.58777 D4 1.96848 0.00005 0.00000 0.01080 0.01049 1.97897 D5 -1.19869 0.00003 0.00000 0.00187 0.00163 -1.19706 D6 -0.01220 -0.00002 0.00000 -0.00975 -0.00957 -0.02177 D7 3.11568 0.00002 0.00000 -0.00391 -0.00372 3.11195 D8 -3.12916 -0.00000 0.00000 -0.00139 -0.00138 -3.13054 D9 -0.00129 0.00003 0.00000 0.00445 0.00447 0.00318 D10 -3.12583 -0.00001 0.00000 0.00147 0.00152 -3.12431 D11 0.02765 -0.00001 0.00000 0.00171 0.00171 0.02937 D12 -0.00915 -0.00003 0.00000 -0.00750 -0.00747 -0.01662 D13 -3.13885 -0.00003 0.00000 -0.00726 -0.00728 3.13705 D14 -3.13583 -0.00001 0.00000 -0.00201 -0.00206 -3.13789 D15 0.00827 -0.00001 0.00000 0.00282 0.00280 0.01106 D16 -1.63654 0.00001 0.00000 0.00743 0.00738 -1.62916 D17 -0.00771 0.00002 0.00000 0.00351 0.00356 -0.00415 D18 3.13638 0.00002 0.00000 0.00834 0.00842 -3.13839 D19 1.49157 0.00004 0.00000 0.01295 0.01301 1.50458 D20 -3.07620 -0.00000 0.00000 -0.00231 -0.00233 -3.07853 D21 -0.00471 -0.00001 0.00000 -0.00692 -0.00691 -0.01162 D22 0.06793 -0.00000 0.00000 0.00258 0.00257 0.07051 D23 3.13943 -0.00002 0.00000 -0.00203 -0.00201 3.13742 D24 -1.55674 0.00001 0.00000 0.00406 0.00404 -1.55271 D25 1.51475 -0.00000 0.00000 -0.00055 -0.00055 1.51420 D26 -1.53133 -0.00006 0.00000 -0.01516 -0.01543 -1.54676 D27 1.68252 -0.00004 0.00000 -0.00988 -0.01012 1.67240 D28 -0.00572 0.00001 0.00000 0.00384 0.00386 -0.00186 D29 3.14024 0.00002 0.00000 0.00636 0.00636 -3.13659 D30 3.06589 -0.00000 0.00000 -0.00117 -0.00118 3.06471 D31 -0.07133 0.00000 0.00000 0.00134 0.00131 -0.07001 D32 1.46539 0.00018 0.00000 0.02328 0.02255 1.48795 D33 1.16271 -0.00002 0.00000 0.00821 0.00796 1.17067 D34 -1.99928 -0.00008 0.00000 0.00106 0.00083 -1.99845 D35 -0.01608 -0.00004 0.00000 -0.00660 -0.00663 -0.02271 D36 3.13260 -0.00007 0.00000 -0.00633 -0.00631 3.12629 D37 -3.13782 0.00002 0.00000 0.00049 0.00049 -3.13733 D38 0.01087 -0.00001 0.00000 0.00076 0.00081 0.01168 D39 -3.12219 0.00005 0.00000 0.00417 0.00409 -3.11810 D40 0.02296 0.00002 0.00000 0.00101 0.00093 0.02389 D41 -0.00020 -0.00000 0.00000 -0.00254 -0.00253 -0.00273 D42 -3.13824 -0.00004 0.00000 -0.00570 -0.00569 3.13926 D43 -0.01422 0.00001 0.00000 0.00185 0.00179 -0.01243 D44 3.13263 0.00001 0.00000 -0.00105 -0.00111 3.13152 D45 3.13437 -0.00002 0.00000 0.00212 0.00210 3.13647 D46 -0.00196 -0.00002 0.00000 -0.00078 -0.00080 -0.00276 D47 0.00641 0.00000 0.00000 -0.00261 -0.00260 0.00381 D48 -3.09184 0.00001 0.00000 -0.00250 -0.00256 -3.09440 D49 -3.14054 0.00000 0.00000 0.00036 0.00035 -3.14018 D50 0.04440 0.00002 0.00000 0.00047 0.00040 0.04479 D51 0.00424 -0.00001 0.00000 0.00083 0.00088 0.00512 D52 3.13542 0.00001 0.00000 0.00329 0.00327 3.13869 D53 3.10250 -0.00002 0.00000 0.00091 0.00104 3.10355 D54 -0.04950 -0.00000 0.00000 0.00338 0.00343 -0.04607 D55 -1.62800 0.00009 0.00000 0.01675 0.01654 -1.61145 D56 1.55841 0.00010 0.00000 0.01667 0.01639 1.57479 D57 -0.00737 0.00001 0.00000 0.00176 0.00171 -0.00567 D58 3.13072 0.00005 0.00000 0.00488 0.00481 3.13554 D59 -3.13872 -0.00001 0.00000 -0.00067 -0.00065 -3.13937 D60 -0.00063 0.00003 0.00000 0.00245 0.00246 0.00183 D61 0.01285 0.00001 0.00000 0.00342 0.00336 0.01621 D62 -3.14048 0.00000 0.00000 0.00317 0.00315 -3.13733 D63 -3.13304 0.00000 0.00000 0.00094 0.00091 -3.13213 D64 -0.00318 -0.00000 0.00000 0.00069 0.00070 -0.00248 D65 -1.44648 0.00008 0.00000 0.01361 0.01343 -1.43305 D66 1.98954 0.00002 0.00000 0.00037 0.00005 1.98959 D67 -1.17177 -0.00003 0.00000 -0.00802 -0.00828 -1.18004 D68 -0.02118 -0.00001 0.00000 -0.00209 -0.00207 -0.02324 D69 3.12116 -0.00006 0.00000 -0.01367 -0.01358 3.10758 D70 3.13937 0.00004 0.00000 0.00591 0.00585 -3.13797 D71 -0.00148 -0.00001 0.00000 -0.00567 -0.00566 -0.00714 D72 -3.13329 0.00009 0.00000 0.01722 0.01726 -3.11603 D73 0.01703 0.00004 0.00000 0.00969 0.00971 0.02673 D74 -0.01090 0.00003 0.00000 0.00887 0.00889 -0.00201 D75 3.13942 -0.00002 0.00000 0.00134 0.00134 3.14076 D76 3.14093 0.00005 0.00000 0.01091 0.01090 -3.13136 D77 0.01011 -0.00003 0.00000 -0.00296 -0.00300 0.00711 D78 0.00007 -0.00000 0.00000 -0.00047 -0.00047 -0.00040 D79 -3.13075 -0.00008 0.00000 -0.01433 -0.01437 3.13807 D80 -3.09853 0.00011 0.00000 0.02136 0.02149 -3.07704 D81 -0.00621 0.00005 0.00000 0.00834 0.00835 0.00214 D82 0.05401 0.00003 0.00000 0.00731 0.00736 0.06137 D83 -3.13686 -0.00003 0.00000 -0.00571 -0.00577 3.14055 D84 -1.53136 -0.00007 0.00000 -0.00983 -0.01013 -1.54149 D85 1.66114 -0.00000 0.00000 0.00325 0.00298 1.66412 D86 -0.00616 -0.00003 0.00000 -0.00514 -0.00512 -0.01128 D87 3.14117 -0.00000 0.00000 -0.00236 -0.00237 3.13879 D88 3.08620 -0.00009 0.00000 -0.01754 -0.01749 3.06870 D89 -0.04967 -0.00006 0.00000 -0.01477 -0.01474 -0.06441 D90 1.46566 0.00017 0.00000 0.01829 0.01785 1.48352 D91 1.13692 0.00002 0.00000 -0.00018 -0.00031 1.13662 D92 -2.03496 -0.00003 0.00000 -0.00338 -0.00350 -2.03845 D93 -0.02292 -0.00004 0.00000 -0.00056 -0.00057 -0.02349 D94 3.12474 -0.00004 0.00000 0.00168 0.00170 3.12644 D95 -3.13499 0.00001 0.00000 0.00264 0.00264 -3.13235 D96 0.01267 0.00001 0.00000 0.00488 0.00491 0.01758 D97 -3.11164 0.00004 0.00000 -0.00337 -0.00341 -3.11505 D98 0.02978 0.00000 0.00000 -0.00273 -0.00276 0.02703 D99 0.00088 -0.00001 0.00000 -0.00628 -0.00629 -0.00541 D100 -3.14088 -0.00004 0.00000 -0.00564 -0.00563 3.13667 D101 -0.01740 0.00001 0.00000 0.00163 0.00160 -0.01579 D102 3.13117 -0.00001 0.00000 -0.00256 -0.00261 3.12856 D103 3.13018 0.00001 0.00000 0.00385 0.00385 3.13404 D104 -0.00444 -0.00001 0.00000 -0.00035 -0.00036 -0.00479 D105 -3.09146 -0.00002 0.00000 -0.00638 -0.00646 -3.09792 D106 0.00797 -0.00003 0.00000 -0.00668 -0.00668 0.00129 D107 0.04303 -0.00001 0.00000 -0.00210 -0.00217 0.04086 D108 -3.14072 -0.00001 0.00000 -0.00241 -0.00239 3.14007 D109 3.10502 0.00003 0.00000 0.00543 0.00557 3.11058 D110 -0.04438 0.00004 0.00000 0.00652 0.00660 -0.03779 D111 0.00557 0.00002 0.00000 0.00526 0.00531 0.01088 D112 3.13936 0.00004 0.00000 0.00636 0.00634 -3.13749 D113 -0.01006 -0.00001 0.00000 0.00119 0.00117 -0.00889 D114 3.13171 0.00003 0.00000 0.00056 0.00052 3.13223 D115 3.13921 -0.00002 0.00000 0.00012 0.00016 3.13937 D116 -0.00221 0.00001 0.00000 -0.00051 -0.00049 -0.00270 D117 0.01496 -0.00001 0.00000 -0.00353 -0.00356 0.01140 D118 -3.13524 0.00004 0.00000 0.00390 0.00389 -3.13135 D119 -3.13227 -0.00004 0.00000 -0.00627 -0.00627 -3.13854 D120 0.00072 0.00001 0.00000 0.00116 0.00118 0.00190 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.405357 0.001800 NO RMS Displacement 0.097225 0.001200 NO Predicted change in Energy=-2.473886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.572641 -2.388633 -0.558779 2 16 0 4.336338 -1.443994 1.334547 3 6 0 3.802028 0.196811 0.901408 4 6 0 2.517823 0.608746 1.235277 5 9 0 1.692694 -0.241784 1.855074 6 6 0 2.079699 1.892829 0.944159 7 9 0 0.838531 2.241181 1.289346 8 6 0 2.904779 2.809860 0.296311 9 16 0 2.366909 4.486354 0.012012 10 16 0 1.374240 4.380436 -1.861980 11 6 0 -0.275078 3.879474 -1.421069 12 6 0 -1.140458 4.702701 -0.697237 13 9 0 -0.732644 5.908729 -0.284784 14 6 0 -2.425775 4.291340 -0.384374 15 6 0 -2.902344 3.045754 -0.795650 16 6 0 -2.042017 2.227797 -1.526926 17 6 0 -0.754064 2.636418 -1.829669 18 9 0 0.027940 1.807259 -2.527531 19 9 0 -2.447234 1.020392 -1.943952 20 9 0 -3.211001 5.112389 0.320788 21 6 0 4.196542 2.393634 -0.037549 22 6 0 4.639421 1.118056 0.266702 23 9 0 5.888211 0.768986 -0.070098 24 9 0 5.037231 3.231895 -0.655799 25 16 0 -4.572133 2.540196 -0.459761 26 16 0 -4.325434 1.521289 1.380112 27 6 0 -3.774443 -0.079922 0.841387 28 6 0 -2.484051 -0.507712 1.149969 29 9 0 -1.656157 0.293732 1.824942 30 6 0 -2.040679 -1.767883 0.777318 31 9 0 -0.796362 -2.131506 1.109785 32 6 0 -2.868700 -2.643815 0.074810 33 16 0 -2.350944 -4.299396 -0.326866 34 16 0 -1.364347 -4.075761 -2.186089 35 6 0 0.278429 -3.619934 -1.684554 36 6 0 1.109245 -4.487949 -0.974042 37 9 0 0.666685 -5.702311 -0.623556 38 6 0 2.393683 -4.114435 -0.609901 39 6 0 2.905603 -2.862071 -0.959098 40 6 0 2.079576 -2.005342 -1.682807 41 6 0 0.791754 -2.375774 -2.032846 42 9 0 0.043959 -1.505314 -2.718396 43 9 0 2.518786 -0.795343 -2.048576 44 9 0 3.141176 -4.980741 0.083664 45 6 0 -4.157936 -2.208784 -0.243078 46 6 0 -4.603274 -0.953397 0.139296 47 9 0 -5.850287 -0.587343 -0.178573 48 9 0 -4.992177 -3.007036 -0.918261 49 17 0 3.144915 2.630324 4.147381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.129053 0.000000 3 C 3.067656 1.779140 0.000000 4 C 4.052801 2.744192 1.389367 0.000000 5 F 4.327787 2.950443 2.356085 1.337306 0.000000 6 C 5.177306 4.047124 2.417586 1.387650 2.352894 7 F 6.228509 5.081064 3.621086 2.342604 2.686030 8 C 5.526054 4.606796 2.828290 2.424107 3.634752 9 S 7.242686 6.387236 4.609856 4.068783 5.119251 10 S 7.599237 7.274324 5.570744 5.012627 5.939934 11 C 7.970765 7.562929 5.964788 5.055110 5.620499 12 C 9.107452 8.479700 6.876546 5.820490 6.244115 13 F 9.852276 9.076307 7.388932 6.400464 6.949105 14 C 9.676274 9.031883 7.563328 6.373691 6.521206 15 C 9.244677 8.780324 7.479644 6.280277 6.240882 16 C 8.124188 7.896422 6.646395 5.571646 5.611134 17 C 7.432367 7.250808 5.845378 4.920426 5.277121 18 F 6.491209 6.636911 5.347420 4.668477 5.116366 19 F 7.925831 7.927080 6.915752 5.910054 5.758879 20 F 10.845463 10.048692 8.583857 7.344285 7.420743 21 C 4.825268 4.077938 2.421428 2.761161 4.098379 22 C 3.603158 2.792178 1.397416 2.387197 3.613211 23 F 3.455444 3.046083 2.371364 3.617899 4.725496 24 F 5.640531 5.129977 3.627995 4.099328 5.436621 25 S 10.388939 9.922407 8.801750 7.541295 7.235048 26 S 9.910728 9.155396 8.248578 6.905352 6.289028 27 C 8.772937 8.239458 7.581761 6.342084 5.562675 28 C 7.500306 6.886828 6.330318 5.125671 4.244183 29 F 7.188542 6.258608 5.536614 4.227180 3.391532 30 C 6.775432 6.409505 6.165440 5.161205 4.174759 31 F 5.628180 5.183415 5.158456 4.302157 3.212772 32 C 7.472624 7.412090 7.297331 6.398474 5.453935 33 S 7.186156 7.458777 7.719042 7.087669 6.129934 34 S 6.382974 7.198533 7.380985 6.980085 6.354201 35 C 4.606921 5.506024 5.802628 5.605536 5.093232 36 C 4.071201 5.000937 5.719735 5.730749 5.135584 37 F 5.122612 5.952628 6.852411 6.834575 6.083885 38 C 2.780083 3.832237 4.780621 5.072330 4.643804 39 C 1.778599 3.052663 3.690775 4.124588 4.031950 40 C 2.761471 3.809529 3.807162 3.942173 3.971954 41 C 4.058096 4.977110 4.928467 4.750506 4.525653 42 F 5.094424 5.903781 5.488469 5.120624 5.023093 43 F 2.996062 3.894838 3.366524 3.571436 4.028317 44 F 3.029992 3.937220 5.283226 5.740832 5.262482 45 C 8.738134 8.673321 8.393912 7.395253 6.519295 46 C 9.313679 9.032495 8.517799 7.372346 6.564259 47 F 10.584263 10.333959 9.744149 8.570581 7.819954 48 F 9.591527 9.723139 9.534876 8.608816 7.747613 49 Cl 7.026826 5.092307 4.109760 3.600052 3.951281 6 7 8 9 10 6 C 0.000000 7 F 1.334542 0.000000 8 C 1.393345 2.361969 0.000000 9 S 2.770877 3.001387 1.783469 0.000000 10 S 3.815793 3.846329 3.076927 2.123312 0.000000 11 C 3.884075 3.357153 3.768947 3.066287 1.779217 12 C 4.578098 3.731218 4.575361 3.584894 2.790016 13 F 5.054407 4.289217 4.813679 3.423225 3.043384 14 C 5.274197 4.202402 5.574309 4.813000 4.078158 15 C 5.401567 4.357601 5.913603 5.522016 4.605172 16 C 4.817365 4.028538 5.304129 5.187295 4.051781 17 C 4.034509 3.524319 4.235210 4.068725 2.751785 18 F 4.033568 3.926053 4.153973 4.370080 2.979383 19 F 5.440170 4.768730 6.071657 6.246171 5.089232 20 F 6.224602 5.057732 6.534907 5.621418 5.130757 21 C 2.386542 3.613881 1.397627 2.780196 3.904013 22 C 2.758876 4.093162 2.423234 4.071192 5.082894 23 F 4.098354 5.432746 3.633221 5.121049 6.052219 24 F 3.619386 4.732249 2.373179 3.024939 4.023869 25 S 6.829125 5.694213 7.519878 7.222215 6.380600 26 S 6.430694 5.214692 7.423679 7.446526 7.153472 27 C 6.178454 5.183407 7.297942 7.697723 7.328842 28 C 5.160695 4.314555 6.385492 7.054605 6.917531 29 F 4.158066 3.209811 5.428605 6.086859 6.283141 30 C 5.514179 4.962319 6.756083 7.689474 7.511950 31 F 4.949185 4.671778 6.227141 7.416702 7.479860 32 C 6.769310 6.251547 7.945105 8.846177 8.431714 33 S 7.719441 7.454129 8.862985 9.978095 9.569382 34 S 7.568617 7.538903 8.473460 9.594984 8.894502 35 C 6.367516 6.596246 7.222451 8.541193 8.077017 36 C 6.733172 7.104745 7.622057 9.115488 8.916665 37 F 7.882924 8.172380 8.849423 10.349087 10.183130 38 C 6.212963 6.813185 7.002022 8.623286 8.646953 39 C 5.187830 5.947392 5.809205 7.431864 7.457492 40 C 4.700711 5.329807 5.271057 6.715436 6.427111 41 C 5.361188 5.688182 6.064705 7.331531 6.783425 42 F 5.394991 5.543425 5.991117 6.982213 6.094682 43 F 4.046669 4.815128 4.317984 5.671456 5.304102 44 F 7.008078 7.675416 7.797088 9.498975 9.723129 45 C 7.559157 6.864050 8.680995 9.352194 8.754635 46 C 7.308279 6.414139 8.399858 8.842541 8.257454 47 F 8.384298 7.409157 9.403067 9.659245 8.927848 48 F 8.802767 8.149506 9.882984 10.543834 9.797786 49 Cl 3.455317 3.693130 3.862724 4.599068 6.504660 11 12 13 14 15 11 C 0.000000 12 C 1.396610 0.000000 13 F 2.370314 1.338258 0.000000 14 C 2.422782 1.385331 2.343621 0.000000 15 C 2.826440 2.420620 3.628389 1.395618 0.000000 16 C 2.421016 2.761583 4.099590 2.389750 1.394267 17 C 1.393402 2.387724 3.618722 2.760845 2.419061 18 F 2.368576 3.619214 4.736080 4.096889 3.622132 19 F 3.628501 4.101385 5.439531 3.623789 2.372301 20 F 3.629572 2.343367 2.672663 1.337145 2.369111 21 C 4.910930 5.852397 6.059200 6.897584 7.168972 22 C 5.884412 6.869197 7.218987 7.772427 7.856387 23 F 7.034657 8.078961 8.384437 9.034828 9.109553 24 F 5.406073 6.350498 6.371385 7.542715 7.942987 25 S 4.602441 4.063153 5.110705 2.771107 1.776684 26 S 5.460132 4.957906 5.910131 3.794113 3.013821 27 C 5.748137 5.672629 6.810634 4.735960 3.634597 28 C 5.544114 5.689096 6.804165 5.038700 4.072778 29 F 5.030062 5.105521 6.068938 4.631874 3.999263 30 C 6.312123 6.697251 7.859351 6.181586 5.136905 31 F 6.542847 7.077438 8.160531 6.792676 5.905071 32 C 7.177592 7.586447 8.822587 6.964438 5.755868 33 S 8.508844 9.090666 10.335690 8.591254 7.380720 34 S 8.065824 8.906638 10.183518 8.624452 7.417191 35 C 7.524422 8.500253 9.683855 8.461173 7.439010 36 C 8.492935 9.466036 10.581047 9.482615 8.537057 37 F 9.660929 10.561036 11.699963 10.463918 9.449668 38 C 8.466573 9.499456 10.504449 9.692011 8.907901 39 C 7.468506 8.582830 9.519374 8.940089 8.286215 40 C 6.343812 7.505851 8.514433 7.850625 7.149834 41 C 6.374992 7.458023 8.603052 7.584218 6.676075 42 F 5.548043 6.635313 7.841786 6.719259 5.752379 43 F 5.482094 6.741267 7.656850 7.286467 6.761102 44 F 9.614491 10.616556 11.563858 10.825040 10.085730 45 C 7.316498 7.555135 8.810697 6.728444 5.430655 46 C 6.672680 6.684484 7.889892 5.702893 4.445278 47 F 7.251152 7.101835 8.270459 5.964157 4.719168 48 F 8.362288 8.621174 9.901302 7.754853 6.404584 49 Cl 6.653147 6.791870 6.739992 7.370777 7.821475 16 17 18 19 20 16 C 0.000000 17 C 1.384719 0.000000 18 F 2.337260 1.336430 0.000000 19 F 1.340126 2.343379 2.661994 0.000000 20 F 3.619592 4.097736 5.433926 4.738864 0.000000 21 C 6.416024 5.270592 4.890919 7.046980 7.898844 22 C 7.006443 5.982464 5.435853 7.424096 8.808334 23 F 8.193839 7.120619 6.438926 8.547174 10.090274 24 F 7.202973 5.938995 5.534073 7.909949 8.516062 25 S 2.763679 4.057531 5.096424 3.004634 3.012991 26 S 3.763512 4.929594 5.856903 3.850706 3.906421 27 C 3.733065 4.861660 5.419333 3.275711 5.248675 28 C 3.852814 4.664403 5.019282 3.450913 5.727262 29 F 3.889025 4.433750 4.906217 3.918979 5.281996 30 C 4.612484 5.277275 5.289882 3.917279 6.994014 31 F 5.244753 5.601365 5.424335 4.688833 7.676394 32 C 5.194378 5.998299 5.913946 4.204693 7.767649 33 S 6.643782 7.274199 6.913267 5.560970 9.473166 34 S 6.374055 6.749283 6.055160 5.215558 9.701375 35 C 6.293273 6.342637 5.497980 5.387871 9.615144 36 C 7.438910 7.413543 6.573598 6.628053 10.606960 37 F 8.428509 8.544451 7.773465 7.525601 11.527618 38 C 7.793605 7.547858 6.658866 7.181964 10.835726 39 C 7.120964 6.662165 5.704698 6.685531 10.131287 40 C 5.910270 5.440314 4.411201 5.451171 9.092123 41 C 5.429464 5.249086 4.280875 4.693920 8.811029 42 F 4.439258 4.310524 3.318105 3.631115 7.976553 43 F 5.496582 4.747257 3.634178 5.288591 8.564208 44 F 9.023443 8.766690 7.911228 8.447198 11.928021 45 C 5.080220 6.130220 6.234491 4.030763 7.403662 46 C 4.410933 5.619610 6.015091 3.589467 6.226164 47 F 4.924022 6.252219 6.767959 4.157180 6.300963 48 F 6.039652 7.116238 7.139241 4.873289 8.404338 49 Cl 7.698315 7.136330 7.412652 8.424271 7.823115 21 22 23 24 25 21 C 0.000000 22 C 1.384127 0.000000 23 F 2.345695 1.339687 0.000000 24 F 1.338533 2.340421 2.670793 0.000000 25 S 8.780057 9.348955 10.616394 9.636220 0.000000 26 S 8.683019 9.042726 10.343482 9.732964 2.117585 27 C 8.392116 8.518129 9.742604 9.531804 3.032212 28 C 7.379589 7.359833 8.556477 8.591574 4.030020 29 F 6.490960 6.537731 7.793237 7.719347 4.332365 30 C 7.542225 7.294732 8.367862 8.783417 5.147638 31 F 6.835376 6.388911 7.381632 8.118754 6.208440 32 C 8.677913 8.400023 9.399559 9.877322 5.482829 33 S 9.367494 8.863765 9.676679 10.555268 7.192452 34 S 8.797317 8.308860 8.974886 9.834826 7.552548 35 C 7.363914 6.728611 7.303337 8.405480 7.935696 36 C 7.600303 6.740095 7.161773 8.667545 9.051926 37 F 8.851420 7.943086 8.333567 9.945992 9.767854 38 C 6.777378 5.761141 6.029172 7.807625 9.634793 39 C 5.489828 4.511112 4.782347 6.463146 9.238526 40 C 5.151641 4.484307 4.980304 6.101730 8.148802 41 C 6.190399 5.683248 6.302045 7.167027 7.443967 42 F 6.295450 6.075455 6.807438 7.185278 6.540328 43 F 4.126581 3.676779 4.208863 4.949853 7.995704 44 F 7.450497 6.282800 6.374104 8.461041 10.786795 45 C 9.540535 9.419195 10.479604 10.692166 4.771931 46 C 9.416510 9.472833 10.633988 10.539837 3.544719 47 F 10.480691 10.636758 11.817095 11.547829 3.390316 48 F 10.694646 10.544582 11.548184 11.814489 5.581975 49 Cl 4.321526 4.424949 5.364456 5.197431 8.988142 26 27 28 29 30 26 S 0.000000 27 C 1.776990 0.000000 28 C 2.749636 1.394037 0.000000 29 F 2.971499 2.365192 1.335406 0.000000 30 C 4.049953 2.420590 1.386896 2.344276 0.000000 31 F 5.086289 3.626294 2.342353 2.670670 1.338313 32 C 4.601519 2.825165 2.422159 3.628003 1.395132 33 S 6.379088 4.603817 4.071318 5.119554 2.779217 34 S 7.267241 5.562454 5.011386 5.938517 3.816478 35 C 7.551153 5.944564 5.035052 5.601426 3.856056 36 C 8.437341 6.824726 5.767624 6.192434 4.515311 37 F 9.006461 7.313066 6.329012 6.880645 4.977146 38 C 8.992667 7.511944 6.316477 6.462322 5.205213 39 C 8.773463 7.456884 6.248164 6.206419 5.355193 40 C 7.927341 6.659454 5.576218 5.616560 4.804695 41 C 7.281552 5.863643 4.934660 5.291603 4.035992 42 F 6.711906 5.411468 4.727610 5.173866 4.078563 43 F 7.997877 6.961928 5.944897 5.798308 5.451626 44 F 9.985362 8.509875 7.265548 7.339382 6.136386 45 C 4.071394 2.419749 2.763353 4.098560 2.391314 46 C 2.782246 1.393862 2.389812 3.616937 2.763576 47 F 3.033316 2.367893 3.619794 4.730865 4.101282 48 F 5.121796 3.625911 4.100596 5.435923 3.622407 49 Cl 8.043248 8.133422 7.107531 5.822686 7.588935 31 32 33 34 35 31 F 0.000000 32 C 2.372387 0.000000 33 S 3.029924 1.780552 0.000000 34 S 3.868529 3.070051 2.116624 0.000000 35 C 3.343490 3.735317 3.036213 1.777084 0.000000 36 C 3.677838 4.508322 3.525237 2.785249 1.395898 37 F 4.230322 4.726633 3.341000 3.035171 2.369125 38 C 4.131067 5.506744 4.756659 4.075371 2.423573 39 C 4.303318 5.870195 5.486065 4.605542 2.828902 40 C 4.010674 5.289830 5.170181 4.049757 2.418892 41 C 3.529577 4.232374 4.060449 2.749947 1.390232 42 F 3.969034 4.193062 4.388835 2.978905 2.365466 43 F 4.769778 6.078702 6.241550 5.085152 3.623537 44 F 4.967421 6.448250 5.549428 5.125476 3.629560 45 C 3.624416 1.397295 2.764579 3.881370 4.873452 46 C 4.101508 2.422894 4.060297 5.064308 5.853877 47 F 5.439344 3.630859 5.103600 6.026843 7.001839 48 F 4.741771 2.372187 2.999342 3.988823 5.361169 49 Cl 6.887356 8.975853 9.911830 10.267319 9.016314 36 37 38 39 40 36 C 0.000000 37 F 1.339170 0.000000 38 C 1.386323 2.346073 0.000000 39 C 2.422933 3.632122 1.397289 0.000000 40 C 2.758121 4.097055 2.387062 1.392861 0.000000 41 C 2.383936 3.614913 2.759328 2.420285 1.385002 42 F 3.615760 4.731906 4.095665 3.622835 2.337993 43 F 4.095945 5.435006 3.619642 2.368112 1.338203 44 F 2.343145 2.672813 1.338008 2.373101 3.619450 45 C 5.785507 5.968791 6.832991 7.129730 6.404745 46 C 6.809218 7.134886 7.714328 7.825135 7.006220 47 F 8.017642 8.296495 8.977163 9.080155 8.194886 48 F 6.278819 6.274876 7.474780 7.899216 7.183147 49 Cl 9.002374 9.916464 8.287814 7.503320 7.524323 41 42 43 44 45 41 C 0.000000 42 F 1.336741 0.000000 43 F 2.341078 2.660355 0.000000 44 F 4.096981 5.433498 4.738288 0.000000 45 C 5.265984 4.927270 7.059479 7.814573 0.000000 46 C 5.987294 5.483410 7.452214 8.729210 1.385833 47 F 7.124151 6.483479 8.577969 10.010851 2.344629 48 F 5.924074 5.555026 7.910989 8.429164 1.337548 49 Cl 8.294190 8.594087 7.107540 8.627985 9.799221 46 47 48 49 46 C 0.000000 47 F 1.337938 0.000000 48 F 2.342457 2.671780 0.000000 49 Cl 9.430919 10.487178 11.119929 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.710560 3.539452 -0.481229 2 16 0 -3.866628 2.425848 1.326641 3 6 0 -3.666485 0.744123 0.781588 4 6 0 -2.541120 0.028095 1.170430 5 9 0 -1.611868 0.620448 1.928055 6 6 0 -2.369602 -1.296143 0.792878 7 9 0 -1.273163 -1.941533 1.195738 8 6 0 -3.310735 -1.950972 0.001122 9 16 0 -3.128990 -3.679382 -0.399289 10 16 0 -1.965066 -3.660033 -2.175060 11 6 0 -0.295164 -3.580306 -1.566221 12 6 0 0.296565 -4.630292 -0.860598 13 9 0 -0.402665 -5.740205 -0.595827 14 6 0 1.605416 -4.545488 -0.414661 15 6 0 2.379973 -3.412819 -0.669362 16 6 0 1.792699 -2.368534 -1.382494 17 6 0 0.480934 -2.450843 -1.818324 18 9 0 -0.030974 -1.415936 -2.491348 19 9 0 2.490140 -1.256350 -1.651868 20 9 0 2.121542 -5.573800 0.266620 21 6 0 -4.442501 -1.229065 -0.387873 22 6 0 -4.621738 0.087000 0.001555 23 9 0 -5.726212 0.734182 -0.393485 24 9 0 -5.384320 -1.806097 -1.143970 25 16 0 4.080665 -3.325346 -0.162806 26 16 0 3.890892 -2.418744 1.741459 27 6 0 3.757515 -0.698414 1.316760 28 6 0 2.569036 -0.014028 1.566705 29 9 0 1.525766 -0.655712 2.098814 30 6 0 2.449771 1.338225 1.282689 31 9 0 1.289722 1.948064 1.553733 32 6 0 3.512085 2.054291 0.730301 33 16 0 3.409975 3.809560 0.449285 34 16 0 2.578171 3.955999 -1.491528 35 6 0 0.835645 3.847562 -1.160055 36 6 0 0.152047 4.825067 -0.434997 37 9 0 0.814906 5.877680 0.060987 38 6 0 -1.211493 4.725772 -0.205237 39 6 0 -1.950158 3.651866 -0.708740 40 6 0 -1.267492 2.687399 -1.446191 41 6 0 0.097329 2.781872 -1.661990 42 9 0 0.697414 1.818912 -2.368731 43 9 0 -1.924700 1.639418 -1.956681 44 9 0 -1.812951 5.684026 0.509090 45 6 0 4.698731 1.363837 0.470346 46 6 0 4.820037 0.015051 0.764615 47 9 0 5.980794 -0.598860 0.508035 48 9 0 5.747485 2.000999 -0.061797 49 17 0 -3.867726 -2.012607 3.822980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0499763 0.0481635 0.0298577 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9696.7287008184 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9696.5559733692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.06D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.84D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.983749 -0.000291 0.004900 -0.179485 Ang= -20.69 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 86736387. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 5376. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 5353 2083. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 5376. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 4534 4480. Error on total polarization charges = 0.03233 SCF Done: E(RB3LYP) = -6158.91601229 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000182003 0.001227617 0.000741441 2 16 0.001235098 -0.000850739 -0.000565227 3 6 0.003152660 -0.001231047 -0.002538968 4 6 -0.001558596 0.001368206 -0.000380487 5 9 -0.002826018 0.001949620 0.000490052 6 6 0.000181570 -0.000967741 -0.000205820 7 9 -0.002764832 -0.000061970 0.000518163 8 6 -0.000708521 -0.000251488 -0.001310635 9 16 -0.000003981 -0.001714887 0.001247161 10 16 0.001165109 0.000251947 -0.000277832 11 6 0.001083516 0.000419441 0.002054835 12 6 0.000352973 -0.000226113 0.000104476 13 9 0.000261351 0.000024625 0.000087681 14 6 0.000845492 -0.000048985 -0.000323808 15 6 -0.000668286 -0.000423521 -0.000528079 16 6 -0.001054983 -0.000284310 0.000014832 17 6 -0.000141835 -0.001021210 -0.000134843 18 9 0.001367566 -0.001440722 -0.000734385 19 9 0.000316450 0.000426059 0.000216593 20 9 0.000141191 0.000711390 0.000194966 21 6 -0.000135273 0.000294162 0.000091370 22 6 -0.000776601 -0.000764476 0.000320440 23 9 0.000102508 0.000020860 -0.000240265 24 9 0.000587109 0.000476544 -0.000529234 25 16 -0.000422777 -0.000103702 -0.000486210 26 16 -0.001461148 0.000255474 0.001361497 27 6 0.000228658 0.001543252 -0.000165087 28 6 -0.000526378 -0.001633710 -0.000373258 29 9 0.002005816 0.000399007 0.000665421 30 6 0.000264070 -0.000182842 0.000718463 31 9 0.000184309 -0.000417134 -0.000828678 32 6 0.000051387 -0.000570604 -0.002503596 33 16 0.000293464 -0.000485248 0.002556421 34 16 -0.001009572 0.000342374 -0.000530102 35 6 -0.000605830 -0.002194858 0.001367868 36 6 0.001269499 -0.000360302 0.000888253 37 9 0.000298464 0.000321781 0.000010560 38 6 -0.001164544 -0.000148966 0.000047506 39 6 0.000938588 -0.000354021 0.001418403 40 6 0.000749850 0.000747608 -0.000171132 41 6 0.000544684 0.002650847 -0.000859352 42 9 -0.001201375 0.001649319 -0.000893671 43 9 -0.000288001 0.001020244 0.000034122 44 9 -0.000180483 0.000089644 -0.000140662 45 6 0.000342715 0.001245183 0.000352741 46 6 -0.000056287 -0.002026548 -0.000527662 47 9 -0.000326422 0.000183635 -0.000196022 48 9 -0.000323230 0.000236763 -0.000104693 49 17 0.000058876 -0.000090459 0.000046444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152660 RMS 0.000979023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008945184 RMS 0.001645826 Search for a local minimum. Step number 34 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 ITU= 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00038 0.00607 0.00830 0.00930 Eigenvalues --- 0.01242 0.01292 0.01564 0.01668 0.01706 Eigenvalues --- 0.01870 0.01983 0.02016 0.02092 0.02133 Eigenvalues --- 0.02153 0.02192 0.02230 0.02282 0.02303 Eigenvalues --- 0.02313 0.02334 0.02335 0.02362 0.02376 Eigenvalues --- 0.02396 0.02406 0.02427 0.02429 0.02435 Eigenvalues --- 0.02455 0.02501 0.02520 0.02553 0.02645 Eigenvalues --- 0.02708 0.02798 0.02830 0.02891 0.03316 Eigenvalues --- 0.03500 0.03907 0.04696 0.05079 0.08944 Eigenvalues --- 0.09614 0.11631 0.12138 0.13446 0.15181 Eigenvalues --- 0.17873 0.19717 0.21309 0.22248 0.23886 Eigenvalues --- 0.24414 0.24567 0.24819 0.24844 0.24946 Eigenvalues --- 0.24958 0.24987 0.24988 0.24994 0.24996 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25003 0.25006 0.25012 0.25019 0.25046 Eigenvalues --- 0.25098 0.25119 0.25147 0.25185 0.25299 Eigenvalues --- 0.25407 0.25666 0.25815 0.26060 0.26370 Eigenvalues --- 0.26710 0.27096 0.27461 0.27971 0.28480 Eigenvalues --- 0.28784 0.29158 0.29505 0.29551 0.29878 Eigenvalues --- 0.30048 0.30406 0.31083 0.31375 0.35526 Eigenvalues --- 0.38614 0.43341 0.43461 0.44085 0.44706 Eigenvalues --- 0.44730 0.45098 0.45675 0.46382 0.46801 Eigenvalues --- 0.47668 0.48039 0.48297 0.48456 0.49181 Eigenvalues --- 0.49356 0.49620 0.49845 0.50007 0.50475 Eigenvalues --- 0.50774 0.51191 0.51712 0.52607 0.52927 Eigenvalues --- 0.54022 0.54073 0.54737 0.54911 0.55596 Eigenvalues --- 0.55854 0.56494 0.56539 0.56921 0.56998 Eigenvalues --- 0.57036 0.57873 0.58446 0.58953 0.59931 Eigenvalues --- 0.60558 RFO step: Lambda=-3.88231792D-05 EMin= 4.85514845D-05 Quartic linear search produced a step of -0.98903. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.09070330 RMS(Int)= 0.00093107 Iteration 2 RMS(Cart)= 0.00199776 RMS(Int)= 0.00004510 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00004510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02333 -0.00307 -0.01116 -0.00161 -0.01274 4.01059 R2 3.36106 -0.00104 -0.00205 -0.00046 -0.00251 3.35855 R3 3.36209 -0.00133 -0.00344 -0.00032 -0.00375 3.35833 R4 2.62552 0.00526 0.00815 -0.00015 0.00802 2.63355 R5 2.64073 -0.00124 -0.00253 0.00017 -0.00238 2.63835 R6 2.52714 0.00073 0.00052 -0.00012 0.00040 2.52754 R7 2.62228 -0.00218 -0.00392 -0.00020 -0.00410 2.61818 R8 2.52192 0.00269 0.00597 -0.00033 0.00564 2.52756 R9 2.63304 -0.00006 -0.00008 0.00003 -0.00005 2.63299 R10 6.52960 0.00004 -0.00443 -0.04714 -0.05157 6.47803 R11 3.37027 -0.00419 -0.01367 -0.00205 -0.01571 3.35456 R12 2.64113 -0.00095 -0.00220 0.00019 -0.00201 2.63913 R13 4.01248 -0.00239 -0.00266 0.00131 -0.00137 4.01111 R14 3.36223 -0.00087 -0.00121 0.00039 -0.00080 3.36143 R15 2.63921 -0.00104 -0.00186 0.00042 -0.00143 2.63778 R16 2.63315 0.00207 0.00315 0.00005 0.00320 2.63635 R17 2.52894 0.00013 0.00083 0.00004 0.00088 2.52982 R18 2.61790 -0.00086 -0.00218 -0.00026 -0.00246 2.61544 R19 2.63734 0.00065 0.00156 0.00030 0.00184 2.63918 R20 2.52684 0.00046 0.00164 0.00023 0.00187 2.52870 R21 2.63478 0.00107 0.00190 0.00014 0.00207 2.63685 R22 3.35745 0.00066 0.00122 -0.00131 -0.00007 3.35737 R23 2.61674 0.00171 0.00360 0.00016 0.00379 2.62053 R24 2.53247 -0.00055 -0.00191 0.00011 -0.00179 2.53068 R25 2.52549 0.00208 0.00274 0.00010 0.00284 2.52833 R26 2.61562 -0.00152 -0.00213 -0.00019 -0.00233 2.61329 R27 2.52946 0.00091 0.00188 0.00057 0.00245 2.53191 R28 2.53164 0.00015 0.00073 0.00068 0.00141 2.53305 R29 4.00166 0.00067 0.00916 0.00007 0.00925 4.01090 R30 3.35802 0.00041 0.00262 -0.00037 0.00223 3.36026 R31 2.63435 0.00211 0.00277 0.00008 0.00284 2.63719 R32 2.63402 0.00106 0.00344 0.00026 0.00370 2.63771 R33 2.52355 0.00182 0.00325 0.00041 0.00367 2.52722 R34 2.62085 -0.00007 -0.00019 0.00031 0.00010 2.62095 R35 2.52904 0.00008 0.00047 -0.00011 0.00036 2.52941 R36 2.63642 -0.00053 0.00026 0.00051 0.00076 2.63718 R37 3.36476 -0.00198 -0.00610 -0.00006 -0.00618 3.35858 R38 2.64050 -0.00047 -0.00165 0.00012 -0.00153 2.63898 R39 3.99984 -0.00024 0.00893 0.00050 0.00940 4.00924 R40 3.35820 0.00059 0.00246 0.00026 0.00271 3.36092 R41 2.63786 0.00019 -0.00025 0.00011 -0.00014 2.63772 R42 2.62716 0.00448 0.00927 0.00020 0.00946 2.63662 R43 2.53066 -0.00039 -0.00066 -0.00011 -0.00076 2.52990 R44 2.61977 -0.00222 -0.00435 0.00032 -0.00403 2.61574 R45 2.64049 -0.00054 -0.00147 -0.00011 -0.00158 2.63891 R46 2.52847 -0.00023 0.00014 0.00020 0.00033 2.52880 R47 2.63213 0.00237 0.00460 0.00019 0.00479 2.63692 R48 2.61728 0.00185 0.00364 -0.00075 0.00289 2.62017 R49 2.52884 0.00082 0.00126 0.00066 0.00191 2.53075 R50 2.52608 0.00221 0.00208 -0.00008 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2.06981 A35 2.11633 -0.00132 -0.00376 0.00007 -0.00371 2.11262 A36 2.10072 0.00063 -0.00037 -0.00019 -0.00055 2.10017 A37 2.06614 0.00069 0.00413 0.00012 0.00425 2.07039 A38 2.11493 -0.00072 -0.00276 -0.00005 -0.00280 2.11213 A39 2.09940 0.00046 0.00148 0.00020 0.00168 2.10107 A40 2.06884 0.00026 0.00129 -0.00015 0.00113 2.06997 A41 2.11256 0.00019 0.00157 0.00060 0.00215 2.11471 A42 2.09555 0.00007 0.00043 -0.00020 0.00023 2.09578 A43 2.07502 -0.00026 -0.00200 -0.00036 -0.00236 2.07266 A44 1.76368 -0.00085 0.00752 -0.00188 0.00582 1.76950 A45 1.77857 -0.00612 -0.01108 -0.00051 -0.01145 1.76712 A46 2.09027 0.00290 0.01254 -0.00027 0.01220 2.10247 A47 2.13294 -0.00228 -0.00854 0.00075 -0.00774 2.12520 A48 2.05965 -0.00061 -0.00385 -0.00044 -0.00428 2.05537 A49 2.09622 0.00173 0.00430 -0.00105 0.00325 2.09947 A50 2.11212 -0.00063 -0.00015 0.00038 0.00024 2.11236 A51 2.07479 -0.00109 -0.00411 0.00068 -0.00344 2.07136 A52 2.06844 0.00078 0.00174 0.00029 0.00202 2.07046 A53 2.11302 0.00023 0.00182 -0.00012 0.00171 2.11473 A54 2.10172 -0.00101 -0.00361 -0.00017 -0.00378 2.09793 A55 2.12327 -0.00221 -0.00915 -0.00002 -0.00922 2.11405 A56 2.05634 0.00056 -0.00111 -0.00037 -0.00147 2.05487 A57 2.10187 0.00167 0.01091 0.00042 0.01137 2.11324 A58 1.80848 -0.00886 -0.03488 0.00138 -0.03370 1.77478 A59 1.78246 -0.00256 -0.01042 0.00155 -0.00903 1.77343 A60 2.13454 -0.00207 -0.00836 0.00058 -0.00777 2.12676 A61 2.09460 0.00171 0.00685 -0.00033 0.00652 2.10112 A62 2.05359 0.00036 0.00162 -0.00034 0.00128 2.05487 A63 2.09486 0.00002 0.00093 0.00015 0.00108 2.09594 A64 2.11484 0.00047 0.00043 0.00011 0.00055 2.11539 A65 2.07346 -0.00049 -0.00135 -0.00027 -0.00162 2.07184 A66 2.11213 0.00073 0.00167 0.00013 0.00180 2.11393 A67 2.07067 -0.00046 -0.00154 -0.00030 -0.00184 2.06883 A68 2.10038 -0.00027 -0.00015 0.00017 0.00002 2.10040 A69 2.12435 -0.00229 -0.01037 0.00138 -0.00899 2.11536 A70 2.10489 0.00159 0.00902 -0.00052 0.00848 2.11337 A71 2.05315 0.00072 0.00133 -0.00057 0.00076 2.05391 A72 2.11559 -0.00071 -0.00093 0.00063 -0.00031 2.11528 A73 2.09848 0.00090 0.00111 -0.00036 0.00075 2.09923 A74 2.06910 -0.00019 -0.00018 -0.00028 -0.00046 2.06864 A75 2.11691 -0.00156 -0.00409 0.00001 -0.00408 2.11283 A76 2.09982 0.00099 0.00006 0.00013 0.00018 2.10000 A77 2.06646 0.00057 0.00403 -0.00014 0.00389 2.07035 A78 2.11269 -0.00004 0.00035 0.00036 0.00070 2.11339 A79 2.09961 0.00052 0.00110 -0.00007 0.00103 2.10064 A80 2.07086 -0.00048 -0.00143 -0.00031 -0.00173 2.06913 A81 2.11247 0.00049 0.00290 0.00020 0.00309 2.11556 A82 2.09721 -0.00028 -0.00128 0.00004 -0.00124 2.09598 A83 2.07351 -0.00021 -0.00165 -0.00024 -0.00188 2.07163 D1 -1.42396 -0.00026 -0.01125 0.01542 0.00423 -1.41974 D2 -1.59745 -0.00045 -0.02322 -0.00185 -0.02503 -1.62247 D3 1.58777 -0.00083 -0.02288 -0.00980 -0.03261 1.55516 D4 1.97897 -0.00034 -0.01101 0.00206 -0.00882 1.97015 D5 -1.19706 -0.00011 -0.00184 -0.00396 -0.00569 -1.20275 D6 -0.02177 -0.00005 0.00893 -0.00222 0.00671 -0.01507 D7 3.11195 -0.00018 0.00447 -0.00984 -0.00547 3.10649 D8 -3.13054 -0.00018 0.00042 0.00350 0.00402 -3.12653 D9 0.00318 -0.00031 -0.00404 -0.00411 -0.00816 -0.00497 D10 -3.12431 0.00009 -0.00238 0.00985 0.00743 -3.11688 D11 0.02937 0.00002 -0.00215 0.00690 0.00472 0.03409 D12 -0.01662 0.00040 0.00691 0.00395 0.01086 -0.00576 D13 3.13705 0.00032 0.00714 0.00100 0.00815 -3.13798 D14 -3.13789 -0.00006 0.00065 0.00802 0.00864 -3.12925 D15 0.01106 -0.00011 -0.00283 0.00068 -0.00212 0.00894 D16 -1.62916 -0.00001 -0.01047 0.01436 0.00389 -1.62527 D17 -0.00415 -0.00016 -0.00361 0.00042 -0.00317 -0.00733 D18 -3.13839 -0.00020 -0.00709 -0.00691 -0.01394 3.13086 D19 1.50458 -0.00010 -0.01472 0.00677 -0.00792 1.49665 D20 -3.07853 0.00036 0.00148 0.00464 0.00611 -3.07242 D21 -0.01162 0.00039 0.00666 0.00293 0.00959 -0.00202 D22 0.07051 0.00033 -0.00202 -0.00277 -0.00480 0.06570 D23 3.13742 0.00036 0.00316 -0.00448 -0.00132 3.13610 D24 -1.55271 -0.00014 -0.00104 -0.00844 -0.00948 -1.56219 D25 1.51420 -0.00011 0.00414 -0.01015 -0.00599 1.50821 D26 -1.54676 0.00067 0.01424 0.00648 0.02085 -1.52591 D27 1.67240 0.00045 0.00834 0.00826 0.01669 1.68909 D28 -0.00186 -0.00030 -0.00374 -0.00309 -0.00684 -0.00870 D29 -3.13659 -0.00027 -0.00602 -0.00278 -0.00882 3.13778 D30 3.06471 -0.00022 0.00187 -0.00475 -0.00287 3.06184 D31 -0.07001 -0.00018 -0.00041 -0.00445 -0.00485 -0.07486 D32 1.48795 -0.00143 -0.02345 0.00403 -0.01916 1.46878 D33 1.17067 -0.00073 -0.00580 -0.00801 -0.01370 1.15697 D34 -1.99845 -0.00057 0.00211 -0.00743 -0.00521 -2.00366 D35 -0.02271 -0.00004 0.00674 0.00402 0.01075 -0.01196 D36 3.12629 0.00009 0.00690 -0.00017 0.00671 3.13300 D37 -3.13733 -0.00024 -0.00113 0.00344 0.00231 -3.13502 D38 0.01168 -0.00010 -0.00097 -0.00075 -0.00173 0.00994 D39 -3.11810 0.00023 -0.00466 -0.00117 -0.00583 -3.12392 D40 0.02389 0.00024 -0.00129 -0.00203 -0.00331 0.02058 D41 -0.00273 0.00033 0.00272 -0.00061 0.00210 -0.00063 D42 3.13926 0.00034 0.00608 -0.00147 0.00461 -3.13931 D43 -0.01243 -0.00015 -0.00161 0.00002 -0.00157 -0.01401 D44 3.13152 -0.00008 0.00096 0.00243 0.00340 3.13492 D45 3.13647 -0.00001 -0.00145 -0.00411 -0.00556 3.13091 D46 -0.00276 0.00006 0.00112 -0.00170 -0.00059 -0.00335 D47 0.00381 0.00017 0.00239 0.00203 0.00441 0.00822 D48 -3.09440 -0.00020 0.00255 0.00287 0.00544 -3.08896 D49 -3.14018 0.00010 -0.00023 -0.00042 -0.00066 -3.14084 D50 0.04479 -0.00028 -0.00007 0.00042 0.00037 0.04516 D51 0.00512 0.00005 -0.00064 -0.00338 -0.00404 0.00108 D52 3.13869 -0.00029 -0.00322 -0.00220 -0.00541 3.13328 D53 3.10355 0.00039 -0.00101 -0.00417 -0.00523 3.09831 D54 -0.04607 0.00006 -0.00359 -0.00299 -0.00660 -0.05267 D55 -1.61145 -0.00109 -0.01689 0.00540 -0.01140 -1.62285 D56 1.57479 -0.00145 -0.01653 0.00626 -0.01015 1.56465 D57 -0.00567 -0.00030 -0.00194 0.00274 0.00083 -0.00484 D58 3.13554 -0.00032 -0.00525 0.00358 -0.00165 3.13389 D59 -3.13937 0.00002 0.00060 0.00158 0.00218 -3.13719 D60 0.00183 0.00001 -0.00270 0.00242 -0.00029 0.00154 D61 0.01621 -0.00009 -0.00307 -0.00035 -0.00342 0.01279 D62 -3.13733 -0.00001 -0.00328 0.00257 -0.00072 -3.13805 D63 -3.13213 -0.00013 -0.00083 -0.00064 -0.00147 -3.13360 D64 -0.00248 -0.00005 -0.00104 0.00227 0.00122 -0.00126 D65 -1.43305 0.00026 -0.01589 0.00841 -0.00739 -1.44044 D66 1.98959 -0.00071 0.00319 -0.01066 -0.00741 1.98218 D67 -1.18004 -0.00004 0.01082 -0.00893 0.00195 -1.17809 D68 -0.02324 0.00024 0.00177 0.00126 0.00303 -0.02021 D69 3.10758 0.00087 0.01316 0.00313 0.01629 3.12388 D70 -3.13797 -0.00036 -0.00547 -0.00042 -0.00589 3.13933 D71 -0.00714 0.00026 0.00592 0.00145 0.00737 0.00023 D72 -3.11603 -0.00091 -0.01672 -0.00144 -0.01816 -3.13419 D73 0.02673 -0.00048 -0.00933 -0.00210 -0.01142 0.01532 D74 -0.00201 -0.00020 -0.00904 0.00026 -0.00879 -0.01080 D75 3.14076 0.00022 -0.00165 -0.00039 -0.00204 3.13871 D76 -3.13136 -0.00074 -0.01105 -0.00383 -0.01489 3.13693 D77 0.00711 -0.00011 0.00290 -0.00306 -0.00014 0.00696 D78 -0.00040 -0.00010 0.00020 -0.00199 -0.00180 -0.00220 D79 3.13807 0.00053 0.01415 -0.00121 0.01295 -3.13217 D80 -3.07704 -0.00064 -0.02232 0.00228 -0.02007 -3.09711 D81 0.00214 -0.00011 -0.00854 0.00282 -0.00573 -0.00358 D82 0.06137 0.00000 -0.00814 0.00307 -0.00508 0.05629 D83 3.14055 0.00053 0.00565 0.00361 0.00926 -3.13337 D84 -1.54149 0.00031 0.00545 0.01332 0.01885 -1.52264 D85 1.66412 -0.00019 -0.00834 0.01280 0.00451 1.66863 D86 -0.01128 0.00016 0.00542 -0.00110 0.00431 -0.00697 D87 3.13879 -0.00016 0.00228 0.00071 0.00299 -3.14140 D88 3.06870 0.00054 0.01845 -0.00059 0.01788 3.08658 D89 -0.06441 0.00022 0.01531 0.00123 0.01656 -0.04785 D90 1.48352 -0.00080 -0.01925 0.01228 -0.00703 1.47649 D91 1.13662 0.00029 0.00485 -0.00895 -0.00405 1.13257 D92 -2.03845 0.00044 0.00904 -0.01221 -0.00311 -2.04156 D93 -0.02349 0.00000 0.00076 -0.00159 -0.00080 -0.02429 D94 3.12644 -0.00004 -0.00121 -0.00192 -0.00311 3.12334 D95 -3.13235 -0.00017 -0.00342 0.00160 -0.00182 -3.13417 D96 0.01758 -0.00021 -0.00539 0.00128 -0.00413 0.01345 D97 -3.11505 0.00016 0.00279 0.00336 0.00614 -3.10891 D98 0.02703 0.00027 0.00210 0.00366 0.00576 0.03279 D99 -0.00541 0.00025 0.00662 0.00026 0.00687 0.00146 D100 3.13667 0.00036 0.00592 0.00056 0.00649 -3.14003 D101 -0.01579 -0.00006 -0.00116 -0.00172 -0.00286 -0.01865 D102 3.12856 0.00004 0.00269 -0.00121 0.00151 3.13007 D103 3.13404 -0.00010 -0.00312 -0.00204 -0.00515 3.12889 D104 -0.00479 -0.00000 0.00073 -0.00153 -0.00078 -0.00558 D105 -3.09792 -0.00010 0.00659 -0.00715 -0.00051 -3.09843 D106 0.00129 0.00029 0.00646 0.00057 0.00702 0.00831 D107 0.04086 -0.00020 0.00266 -0.00767 -0.00496 0.03590 D108 3.14007 0.00019 0.00253 0.00005 0.00257 -3.14055 D109 3.11058 0.00002 -0.00586 0.00865 0.00280 3.11338 D110 -0.03779 -0.00023 -0.00691 0.00743 0.00054 -0.03725 D111 0.01088 -0.00026 -0.00523 0.00096 -0.00428 0.00660 D112 -3.13749 -0.00052 -0.00628 -0.00025 -0.00654 3.13916 D113 -0.00889 0.00001 -0.00130 -0.00140 -0.00267 -0.01156 D114 3.13223 -0.00011 -0.00062 -0.00170 -0.00230 3.12992 D115 3.13937 0.00025 -0.00027 -0.00020 -0.00046 3.13891 D116 -0.00270 0.00014 0.00041 -0.00050 -0.00009 -0.00279 D117 0.01140 -0.00001 0.00342 -0.00042 0.00302 0.01442 D118 -3.13135 -0.00043 -0.00387 0.00023 -0.00363 -3.13498 D119 -3.13854 0.00031 0.00652 -0.00220 0.00433 -3.13420 D120 0.00190 -0.00011 -0.00077 -0.00155 -0.00232 -0.00042 Item Value Threshold Converged? Maximum Force 0.008945 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.392913 0.001800 NO RMS Displacement 0.091183 0.001200 NO Predicted change in Energy=-2.029228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.532967 -2.323863 -0.535484 2 16 0 4.248647 -1.435298 1.370773 3 6 0 3.715339 0.198373 0.918031 4 6 0 2.415686 0.620519 1.191621 5 9 0 1.546114 -0.205306 1.783909 6 6 0 2.001167 1.905449 0.880677 7 9 0 0.746974 2.262483 1.178169 8 6 0 2.865752 2.814760 0.274881 9 16 0 2.368211 4.491504 -0.028700 10 16 0 1.438588 4.328112 -1.929877 11 6 0 -0.202463 3.814880 -1.474194 12 6 0 -1.063113 4.653590 -0.764089 13 9 0 -0.657143 5.874830 -0.395387 14 6 0 -2.341606 4.247261 -0.423654 15 6 0 -2.820996 2.988811 -0.793739 16 6 0 -1.963205 2.152582 -1.509243 17 6 0 -0.678462 2.555765 -1.840734 18 9 0 0.103731 1.709245 -2.520183 19 9 0 -2.367737 0.931405 -1.881370 20 9 0 -3.119460 5.091156 0.264375 21 6 0 4.165848 2.389603 -0.006876 22 6 0 4.582961 1.111032 0.315091 23 9 0 5.842064 0.752013 0.027817 24 9 0 5.038530 3.220481 -0.592719 25 16 0 -4.487862 2.495149 -0.427233 26 16 0 -4.232601 1.507084 1.433811 27 6 0 -3.708076 -0.106233 0.900920 28 6 0 -2.417497 -0.558387 1.179293 29 9 0 -1.553278 0.227395 1.830575 30 6 0 -2.002817 -1.822571 0.787503 31 9 0 -0.752709 -2.205116 1.074702 32 6 0 -2.858166 -2.680968 0.095372 33 16 0 -2.348782 -4.325105 -0.347430 34 16 0 -1.395952 -3.991913 -2.213516 35 6 0 0.242431 -3.527094 -1.700896 36 6 0 1.087161 -4.418123 -1.036951 37 9 0 0.662650 -5.653468 -0.743685 38 6 0 2.367701 -4.048847 -0.663011 39 6 0 2.867232 -2.778317 -0.956775 40 6 0 2.027048 -1.891421 -1.631041 41 6 0 0.738222 -2.255387 -1.990116 42 9 0 -0.027743 -1.359769 -2.623259 43 9 0 2.451999 -0.658678 -1.936421 44 9 0 3.127390 -4.941208 -0.017020 45 6 0 -4.148018 -2.225566 -0.185815 46 6 0 -4.565640 -0.968734 0.216095 47 9 0 -5.815164 -0.583761 -0.072283 48 9 0 -5.011617 -3.005573 -0.846597 49 17 0 2.936994 2.587626 4.107167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.122311 0.000000 3 C 3.023723 1.777153 0.000000 4 C 4.016859 2.760113 1.393613 0.000000 5 F 4.334647 2.997874 2.370282 1.337515 0.000000 6 C 5.128607 4.056101 2.419482 1.385482 2.340553 7 F 6.189098 5.096313 3.624834 2.341117 2.663744 8 C 5.462760 4.601779 2.825052 2.420261 3.624832 9 S 7.168838 6.373504 4.598046 4.059060 5.101119 10 S 7.467817 7.211630 5.508985 4.944159 5.861369 11 C 7.809587 7.447858 5.843889 4.915813 5.462111 12 C 8.947247 8.357451 6.746265 5.673844 6.075297 13 F 9.704403 8.979091 7.284630 6.290362 6.824348 14 C 9.510623 8.884981 7.408117 6.196306 6.309759 15 C 9.075901 8.616131 7.310293 6.080568 5.993188 16 C 7.949027 7.730103 6.477381 5.368107 5.359087 17 C 7.257648 7.107656 5.698559 4.744904 5.070532 18 F 6.310557 6.496770 5.210352 4.506434 4.926579 19 F 7.747768 7.743014 6.736305 5.693950 5.481297 20 F 10.685595 9.904934 8.430959 7.175251 7.220047 21 C 4.757202 4.066281 2.420723 2.762086 4.099203 22 C 3.538995 2.776693 1.396155 2.388721 3.621134 23 F 3.389994 3.021066 2.371067 3.621021 4.738724 24 F 5.567641 5.114245 3.628545 4.101583 5.438874 25 S 10.227902 9.747197 8.624235 7.334433 6.970687 26 S 9.766753 8.977369 8.071462 6.711511 6.037251 27 C 8.654244 8.080632 7.429681 6.173584 5.328790 28 C 7.373353 6.726300 6.184871 4.974900 4.024977 29 F 7.010673 6.052958 5.347140 4.039243 3.129798 30 C 6.687157 6.290547 6.066182 5.065093 4.025330 31 F 5.526769 5.068910 5.075900 4.246953 3.128387 32 C 7.426598 7.327014 7.223458 6.317840 5.327077 33 S 7.169296 7.404679 7.670516 7.037615 6.056861 34 S 6.383593 7.158555 7.313712 6.884625 6.242880 35 C 4.605936 5.464479 5.727039 5.503852 4.987758 36 C 4.063370 4.968841 5.660505 5.667400 5.090749 37 F 5.109694 5.926489 6.806193 6.795694 6.070561 38 C 2.771319 3.808526 4.728076 5.024434 4.629820 39 C 1.777270 3.021504 3.618683 4.046181 3.984606 40 C 2.768914 3.762239 3.703423 3.798461 3.838772 41 C 4.064571 4.928611 4.831302 4.605232 4.370215 42 F 5.107677 5.851966 5.383234 4.944208 4.820056 43 F 3.010963 3.842996 3.237045 3.379691 3.855779 44 F 3.015783 3.933776 5.256929 5.735865 5.307782 45 C 8.688581 8.576216 8.302189 7.285585 6.354873 46 C 9.229621 8.901832 8.392226 7.226084 6.355659 47 F 10.503634 10.202344 9.613685 8.413955 7.601124 48 F 9.573955 9.650647 9.462502 8.512796 7.600322 49 Cl 6.944355 5.039067 4.060165 3.555514 3.890057 6 7 8 9 10 6 C 0.000000 7 F 1.337526 0.000000 8 C 1.393320 2.368578 0.000000 9 S 2.765749 3.008899 1.775157 0.000000 10 S 3.752999 3.795405 3.031170 2.122586 0.000000 11 C 3.747977 3.216582 3.670620 3.025829 1.778792 12 C 4.432532 3.572978 4.460576 3.512984 2.779120 13 F 4.944788 4.182902 4.714242 3.346762 3.023092 14 C 5.103434 4.005559 5.445787 4.732654 4.070026 15 C 5.218294 4.140819 5.788899 5.456303 4.607450 16 C 4.635627 3.818289 5.190415 5.140402 4.059810 17 C 3.874197 3.351367 4.135742 4.038908 2.762438 18 F 3.899308 3.794422 4.082071 4.367645 2.998127 19 F 5.259751 4.564425 5.965388 6.207729 5.101773 20 F 6.062126 4.877060 6.403504 5.528111 5.115934 21 C 2.389142 3.620662 1.396565 2.765857 3.859235 22 C 2.759827 4.097016 2.419320 4.055971 5.027580 23 F 4.100034 5.437350 3.629655 5.104375 6.000970 24 F 3.622952 4.740386 2.374511 3.010685 3.996801 25 S 6.645741 5.480416 7.393968 7.151923 6.382829 26 S 6.270926 5.043029 7.310250 7.390292 7.171819 27 C 6.053323 5.053232 7.220757 7.676238 7.359686 28 C 5.067963 4.239244 6.333151 7.061420 6.958032 29 F 4.043791 3.139805 5.351866 6.084209 6.317289 30 C 5.471627 4.939802 6.743188 7.722669 7.553696 31 F 4.951588 4.713724 6.239561 7.470097 7.517469 32 C 6.727930 6.213469 7.937159 8.875515 8.467050 33 S 7.697409 7.436899 8.863199 10.004209 9.577393 34 S 7.476184 7.430554 8.407439 9.534711 8.794195 35 C 6.266594 6.485583 7.141752 8.462452 7.949055 36 C 6.670853 7.046488 7.562995 9.057545 8.798718 37 F 7.846491 8.146344 8.809201 10.312159 10.081720 38 C 6.162059 6.771233 6.945271 8.563875 8.523007 39 C 5.105288 5.870532 5.727083 7.345791 7.313636 40 C 4.552540 5.175440 5.146271 6.589813 6.254453 41 C 5.210473 5.518084 5.946678 7.212805 6.620921 42 F 5.201508 5.307707 5.847924 6.834452 5.914633 43 F 3.835888 4.597930 4.138335 5.492795 5.088724 44 F 6.996496 7.680367 7.765868 9.463221 9.614123 45 C 7.484328 6.779674 8.649283 9.359752 8.786502 46 C 7.198996 6.292075 8.339297 8.829066 8.289302 47 F 8.258288 7.261294 9.328921 9.629529 8.955114 48 F 8.733885 8.063093 9.858343 10.551634 9.826575 49 Cl 3.428028 3.671639 3.839672 4.588426 6.459134 11 12 13 14 15 11 C 0.000000 12 C 1.395852 0.000000 13 F 2.369378 1.338723 0.000000 14 C 2.422090 1.384031 2.342476 0.000000 15 C 2.828803 2.421264 3.629056 1.396594 0.000000 16 C 2.421709 2.760518 4.098976 2.389429 1.395360 17 C 1.395098 2.389141 3.620177 2.763209 2.423671 18 F 2.370980 3.621403 4.737698 4.100808 3.629315 19 F 3.628861 4.099393 5.437990 3.622226 2.370929 20 F 3.627723 2.340462 2.666915 1.338133 2.372454 21 C 4.823544 5.748134 5.963136 6.780232 7.056500 22 C 5.780365 6.752222 7.117390 7.637493 7.718429 23 F 6.940713 7.970627 8.286256 8.910277 8.984811 24 F 5.347740 6.270026 6.286907 7.453138 7.865509 25 S 4.604613 4.062172 5.108588 2.770618 1.776646 26 S 5.479455 4.977642 5.933554 3.812428 3.024917 27 C 5.771102 5.694207 6.838254 4.751278 3.638416 28 C 5.574302 5.725015 6.853083 5.066503 4.079005 29 F 5.061250 5.154003 6.136080 4.675717 4.014916 30 C 6.335409 6.725410 7.903167 6.198753 5.130218 31 F 6.560487 7.107696 8.213149 6.811962 5.894553 32 C 7.191130 7.599779 8.847996 6.966820 5.739190 33 S 8.493270 9.079841 10.339372 8.572708 7.342720 34 S 7.932025 8.772476 10.060022 8.484212 7.264779 35 C 7.358934 8.337005 9.534661 8.291514 7.257034 36 C 8.344858 9.327064 10.459402 9.339243 8.378277 37 F 9.535811 10.450556 11.608825 10.351445 9.318116 38 C 8.312760 9.354845 10.377893 9.542551 8.744616 39 C 7.291159 8.409399 9.360199 8.762132 8.101992 40 C 6.128393 7.289573 8.309415 7.630619 6.929738 41 C 6.164349 7.244440 8.401823 7.363665 6.449881 42 F 5.303571 6.378792 7.595984 6.452210 5.482659 43 F 5.222312 6.476925 7.397856 7.023912 6.512632 44 F 9.480526 10.496599 11.465275 10.700619 9.943430 45 C 7.329005 7.561338 8.823069 6.724372 5.414821 46 C 6.691589 6.696192 7.904722 5.706331 4.441363 47 F 7.267448 7.105661 8.271818 5.960523 4.716864 48 F 8.369016 8.617440 9.900838 7.740248 6.382339 49 Cl 6.520271 6.633114 6.632987 7.151667 7.571940 16 17 18 19 20 16 C 0.000000 17 C 1.386725 0.000000 18 F 2.343240 1.337935 0.000000 19 F 1.339179 2.343896 2.668571 0.000000 20 F 3.621858 4.100995 5.438754 4.740552 0.000000 21 C 6.314949 5.182469 4.824976 6.951820 7.774810 22 C 6.874978 5.866635 5.334805 7.291702 8.670136 23 F 8.077523 7.018708 6.351146 8.430777 9.959570 24 F 7.141759 5.889261 5.509192 7.858326 8.413492 25 S 2.768030 4.063642 5.106938 3.009110 3.014978 26 S 3.772054 4.945127 5.871858 3.847018 3.930933 27 C 3.735733 4.876624 5.434130 3.257965 5.269203 28 C 3.844992 4.673623 5.018453 3.404353 5.766035 29 F 3.876696 4.434537 4.885760 3.864908 5.344350 30 C 4.591128 5.275545 5.277505 3.852328 7.022832 31 F 5.208801 5.583123 5.383206 4.602655 7.713217 32 C 5.170973 5.993579 5.906601 4.146959 7.778351 33 S 6.592337 7.236456 6.866517 5.475785 9.467534 34 S 6.210684 6.597411 5.903075 5.029288 9.571445 35 C 6.095924 6.153761 5.301860 5.169503 9.457211 36 C 7.259612 7.238688 6.380577 6.423925 10.479289 37 F 8.271374 8.390090 7.594596 7.337447 11.435361 38 C 7.611215 7.367974 6.459898 6.979376 10.700871 39 C 6.924746 6.465737 5.497217 6.482423 9.962946 40 C 5.682510 5.209723 4.177861 5.229259 8.878937 41 C 5.192219 5.017617 4.049921 4.451342 8.598612 42 F 4.162170 4.045637 3.073558 3.357893 7.714374 43 F 5.251637 4.487937 3.385587 5.075554 8.303327 44 F 8.857921 8.603200 7.722491 8.255895 11.821618 45 C 5.068831 6.134957 6.245749 4.001346 7.402365 46 C 4.414983 5.635849 6.038362 3.583387 6.230251 47 F 4.938624 6.274531 6.803191 4.177711 6.291648 48 F 6.028141 7.119903 7.155221 4.853932 8.388774 49 Cl 7.466276 6.960608 7.260902 8.169811 7.597062 21 22 23 24 25 21 C 0.000000 22 C 1.382892 0.000000 23 F 2.343631 1.340433 0.000000 24 F 1.339831 2.341248 2.669095 0.000000 25 S 8.664556 9.205795 10.485846 9.555399 0.000000 26 S 8.566700 8.895084 10.200285 9.643465 2.122479 27 C 8.309751 8.400370 9.628295 9.476344 3.023119 28 C 7.310135 7.248463 8.441765 8.544719 4.023857 29 F 6.384337 6.382079 7.629957 7.634321 4.341911 30 C 7.511715 7.225072 8.291427 8.770289 5.127743 31 F 6.817144 6.327971 7.302850 8.108998 6.188672 32 C 8.663597 8.354515 9.353284 9.882226 5.451717 33 S 9.361820 8.834001 9.644060 10.562595 7.148279 34 S 8.747949 8.257197 8.939646 9.800417 7.404910 35 C 7.298644 6.664579 7.256383 8.352269 7.763074 36 C 7.542181 6.679835 7.104445 8.611559 8.902021 37 F 8.803765 7.889760 8.273557 9.895358 9.645096 38 C 6.716955 5.699861 5.966297 7.744767 9.480413 39 C 5.412588 4.437162 4.720411 6.390043 9.065719 40 C 5.053667 4.397141 4.928885 6.023179 7.945767 41 C 6.103915 5.606137 6.258251 7.101443 7.233405 42 F 6.203987 5.999779 6.778086 7.125230 6.290913 43 F 3.994050 3.569619 4.164231 4.852170 7.770839 44 F 7.404005 6.233666 6.307475 8.402206 10.651749 45 C 9.510634 9.360224 10.426570 10.687267 4.739085 46 C 9.357725 9.382543 10.550674 10.509224 3.523976 47 F 10.414689 10.542456 11.733937 11.512853 3.371558 48 F 10.678900 10.504850 11.518960 11.825129 5.541492 49 Cl 4.298214 4.389689 5.333854 5.187088 8.700450 26 27 28 29 30 26 S 0.000000 27 C 1.778171 0.000000 28 C 2.761440 1.395539 0.000000 29 F 2.995630 2.370384 1.337347 0.000000 30 C 4.059095 2.422104 1.386947 2.343597 0.000000 31 F 5.100885 3.629008 2.343965 2.670087 1.338504 32 C 4.606547 2.828518 2.423721 3.629358 1.395533 33 S 6.382477 4.604882 4.064944 5.108991 2.769556 34 S 7.182516 5.490367 4.933944 5.846536 3.752391 35 C 7.429351 5.837657 4.917716 5.458209 3.760142 36 C 8.337423 6.733650 5.664974 6.064278 4.428712 37 F 8.943069 7.251192 6.256597 6.791296 4.911723 38 C 8.878571 7.409801 6.202864 6.314926 5.114853 39 C 8.630596 7.336602 6.117126 6.028642 5.260544 40 C 7.754119 6.518387 5.424845 5.412107 4.700415 41 C 7.112562 5.722457 4.783673 5.100280 3.926294 42 F 6.508417 5.247479 4.562077 4.968198 3.968426 43 F 7.793129 6.804573 5.781844 5.569347 5.349747 44 F 9.892161 8.422778 7.168407 7.213648 6.057407 45 C 4.069769 2.422006 2.763640 4.100674 2.389904 46 C 2.779105 1.395818 2.389697 3.620994 2.761088 47 F 3.023980 2.369594 3.620943 4.737353 4.099740 48 F 5.115780 3.627562 4.101513 5.438699 3.622520 49 Cl 7.727709 7.854543 6.865888 5.560225 7.407546 31 32 33 34 35 31 F 0.000000 32 C 2.370331 0.000000 33 S 3.010691 1.777282 0.000000 34 S 3.797207 3.031107 2.121598 0.000000 35 C 3.231389 3.681876 3.030359 1.778521 0.000000 36 C 3.569539 4.457070 3.505681 2.780613 1.395824 37 F 4.147398 4.683580 3.315160 3.026386 2.369452 38 C 4.019447 5.454899 4.735095 4.070920 2.422025 39 C 4.190397 5.822085 5.474546 4.607271 2.829127 40 C 3.891850 5.241107 5.168980 4.058111 2.421809 41 C 3.408594 4.179042 4.063465 2.760458 1.395241 42 F 3.862008 4.140993 4.399982 2.994673 2.370875 43 F 4.661382 6.034542 6.246205 5.098427 3.628426 44 F 4.871676 6.399078 5.520617 5.117263 3.627416 45 C 3.621801 1.396487 2.769735 3.847781 4.823432 46 C 4.099303 2.421113 4.061680 5.008946 5.773873 47 F 5.438089 3.629080 5.107755 5.977442 6.928929 48 F 4.740297 2.372767 3.013473 3.989281 5.348536 49 Cl 6.766101 8.799799 9.775925 10.100286 8.853477 36 37 38 39 40 36 C 0.000000 37 F 1.338765 0.000000 38 C 1.384189 2.342759 0.000000 39 C 2.421579 3.629337 1.396451 0.000000 40 C 2.760535 4.099022 2.389061 1.395396 0.000000 41 C 2.389082 3.620257 2.762772 2.423620 1.386534 42 F 3.621176 4.737647 4.100228 3.629095 2.342929 43 F 4.099422 5.438044 3.622421 2.371708 1.339215 44 F 2.340174 2.666515 1.338185 2.372535 3.621743 45 C 5.739237 5.933318 6.782822 7.079099 6.350730 46 C 6.739627 7.085402 7.637483 7.739366 6.908458 47 F 7.954559 8.253168 8.905900 8.999022 8.101851 48 F 6.263116 6.262526 7.454962 7.882895 7.169343 49 Cl 8.886189 9.829498 8.192769 7.378463 7.336000 41 42 43 44 45 41 C 0.000000 42 F 1.337798 0.000000 43 F 2.342945 2.666907 0.000000 44 F 4.100594 5.438204 4.741342 0.000000 45 C 5.208813 4.864916 7.005711 7.767546 0.000000 46 C 5.886747 5.367248 7.346884 8.661270 1.384040 47 F 7.029885 6.372120 8.475057 9.947848 2.342603 48 F 5.910251 5.541137 7.899442 8.407039 1.338225 49 Cl 8.091120 8.346869 6.877402 8.586531 9.580913 46 47 48 49 46 C 0.000000 47 F 1.338909 0.000000 48 F 2.340283 2.666538 0.000000 49 Cl 9.169386 10.204203 10.908898 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.677286 4.300406 -0.437506 2 16 0 -3.030456 3.292487 1.396499 3 6 0 -3.271704 1.623282 0.836296 4 6 0 -2.350301 0.628210 1.157241 5 9 0 -1.261846 0.920193 1.877629 6 6 0 -2.548951 -0.684504 0.761164 7 9 0 -1.639837 -1.601971 1.108642 8 6 0 -3.670313 -1.051801 0.020230 9 16 0 -3.978032 -2.749327 -0.397976 10 16 0 -2.892198 -2.950666 -2.210652 11 6 0 -1.255378 -3.289770 -1.602432 12 6 0 -0.957430 -4.467039 -0.914197 13 9 0 -1.917578 -5.371075 -0.683949 14 6 0 0.322238 -4.724809 -0.454255 15 6 0 1.364408 -3.822341 -0.677653 16 6 0 1.068373 -2.648344 -1.371284 17 6 0 -0.216243 -2.385293 -1.822475 18 9 0 -0.444576 -1.239410 -2.474309 19 9 0 2.027571 -1.743524 -1.605037 20 9 0 0.547101 -5.866751 0.206051 21 6 0 -4.589889 -0.053477 -0.308592 22 6 0 -4.397578 1.254320 0.097698 23 9 0 -5.311126 2.175353 -0.239776 24 9 0 -5.684072 -0.348765 -1.023234 25 16 0 3.023884 -4.186557 -0.158079 26 16 0 3.069117 -3.284318 1.762556 27 6 0 3.407988 -1.590145 1.342039 28 6 0 2.452854 -0.599211 1.572902 29 9 0 1.262351 -0.917741 2.092263 30 6 0 2.712565 0.728822 1.268762 31 9 0 1.759947 1.638964 1.504881 32 6 0 3.932999 1.117497 0.714699 33 16 0 4.290396 2.827444 0.387472 34 16 0 3.485094 3.069725 -1.560339 35 6 0 1.775474 3.404058 -1.201792 36 6 0 1.377321 4.554420 -0.518809 37 9 0 2.293627 5.430604 -0.088718 38 6 0 0.041026 4.811733 -0.265657 39 6 0 -0.957582 3.939742 -0.704392 40 6 0 -0.560478 2.795650 -1.397567 41 6 0 0.779156 2.529058 -1.635866 42 9 0 1.102721 1.410134 -2.293908 43 9 0 -1.474745 1.922544 -1.839493 44 9 0 -0.279815 5.924227 0.405280 45 6 0 4.886272 0.124173 0.480701 46 6 0 4.631536 -1.199239 0.795751 47 9 0 5.582634 -2.111193 0.558204 48 9 0 6.074512 0.438356 -0.048658 49 17 0 -4.014018 -1.000975 3.844150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512770 0.0490906 0.0306434 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9786.5579382389 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9786.3821789000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Lowest energy guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997823 0.000262 -0.000541 -0.065944 Ang= 7.56 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.991486 0.000866 -0.005442 0.130095 Ang= 14.96 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81120000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 5195. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2980 1184. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 5195. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2594 1833. Error on total polarization charges = 0.03214 SCF Done: E(RB3LYP) = -6158.91724300 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000077341 0.000058202 -0.000278364 2 16 -0.000123961 0.000036161 0.000347886 3 6 0.000153801 0.000099098 -0.000197295 4 6 -0.000018947 0.000101525 0.000321251 5 9 0.000053337 -0.000168321 -0.000099184 6 6 0.000264231 0.000108239 0.000150971 7 9 -0.000052588 0.000147561 -0.000255491 8 6 -0.000085272 -0.000469707 -0.000181127 9 16 -0.000221546 0.000221636 -0.000192826 10 16 -0.000033070 -0.000011678 0.000067484 11 6 -0.000040460 0.000030530 0.000160260 12 6 0.000042487 0.000034460 -0.000249576 13 9 0.000049083 -0.000051391 0.000122654 14 6 -0.000228539 0.000044822 -0.000056126 15 6 0.000383364 0.000102405 0.000057467 16 6 -0.000042662 0.000082530 -0.000140602 17 6 0.000077362 0.000014709 0.000107257 18 9 0.000002372 -0.000039755 0.000027498 19 9 0.000048107 -0.000053568 -0.000128297 20 9 0.000025632 -0.000096542 -0.000016643 21 6 0.000010926 0.000066165 -0.000103811 22 6 0.000245184 -0.000072538 0.000110833 23 9 -0.000186269 0.000045150 0.000032691 24 9 -0.000103197 -0.000075297 0.000125158 25 16 -0.000151439 -0.000100457 0.000116283 26 16 -0.000099793 0.000023284 0.000057819 27 6 -0.000068357 -0.000224107 -0.000119933 28 6 0.000213269 0.000134926 -0.000039431 29 9 -0.000028554 -0.000271142 -0.000000548 30 6 -0.000079821 0.000087437 -0.000190528 31 9 -0.000112385 -0.000019926 0.000053925 32 6 0.000254583 0.000393204 0.000034829 33 16 -0.000056661 -0.000027313 -0.000103287 34 16 0.000037347 -0.000057627 0.000181045 35 6 -0.000028963 0.000038329 0.000068256 36 6 0.000050414 0.000104640 -0.000058069 37 9 -0.000034098 -0.000053163 0.000001386 38 6 -0.000036959 -0.000055470 -0.000029185 39 6 -0.000229422 -0.000111941 0.000016150 40 6 0.000281333 0.000164253 0.000024698 41 6 -0.000138202 -0.000209977 0.000001203 42 9 -0.000027478 0.000069397 -0.000049441 43 9 -0.000065420 -0.000093456 -0.000066980 44 9 -0.000024538 0.000049539 -0.000013536 45 6 -0.000094287 -0.000339460 0.000093281 46 6 -0.000167725 0.000249593 0.000153258 47 9 0.000177981 0.000015023 -0.000019395 48 9 0.000059603 0.000043510 -0.000044474 49 17 0.000072858 0.000036508 0.000200604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469707 RMS 0.000139521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437578 RMS 0.000104955 Search for a local minimum. Step number 35 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 32 DE= 4.48D-05 DEPred=-2.03D-05 R=-2.21D+00 Trust test=-2.21D+00 RLast= 7.51D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96746. Iteration 1 RMS(Cart)= 0.02160500 RMS(Int)= 0.00005160 Iteration 2 RMS(Cart)= 0.00013149 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01059 0.00037 0.00141 0.00000 0.00141 4.01200 R2 3.35855 0.00021 0.00042 0.00000 0.00042 3.35898 R3 3.35833 -0.00002 0.00026 0.00000 0.00026 3.35860 R4 2.63355 -0.00002 0.00021 0.00000 0.00021 2.63376 R5 2.63835 -0.00005 -0.00017 0.00000 -0.00017 2.63818 R6 2.52754 0.00002 0.00012 0.00000 0.00012 2.52766 R7 2.61818 0.00005 0.00013 0.00000 0.00013 2.61831 R8 2.52756 0.00003 0.00039 0.00000 0.00039 2.52795 R9 2.63299 -0.00026 -0.00004 0.00000 -0.00004 2.63296 R10 6.47803 0.00022 0.04556 0.00000 0.04556 6.52359 R11 3.35456 0.00028 0.00183 0.00000 0.00183 3.35639 R12 2.63913 -0.00005 -0.00021 0.00000 -0.00021 2.63892 R13 4.01111 -0.00015 -0.00127 0.00000 -0.00127 4.00983 R14 3.36143 -0.00009 -0.00041 0.00000 -0.00041 3.36102 R15 2.63778 -0.00010 -0.00043 0.00000 -0.00043 2.63734 R16 2.63635 -0.00007 -0.00002 0.00000 -0.00002 2.63633 R17 2.52982 0.00000 -0.00003 0.00000 -0.00003 2.52979 R18 2.61544 0.00006 0.00024 0.00000 0.00024 2.61568 R19 2.63918 -0.00011 -0.00026 0.00000 -0.00026 2.63892 R20 2.52870 -0.00008 -0.00020 0.00000 -0.00020 2.52850 R21 2.63685 0.00007 -0.00014 0.00000 -0.00014 2.63671 R22 3.35737 0.00024 0.00126 0.00000 0.00126 3.35863 R23 2.62053 -0.00007 -0.00014 0.00000 -0.00014 2.62039 R24 2.53068 0.00007 -0.00013 0.00000 -0.00013 2.53055 R25 2.52833 0.00001 -0.00007 0.00000 -0.00007 2.52826 R26 2.61329 0.00004 0.00017 0.00000 0.00017 2.61346 R27 2.53191 -0.00017 -0.00053 0.00000 -0.00053 2.53138 R28 2.53305 -0.00019 -0.00065 0.00000 -0.00065 2.53241 R29 4.01090 0.00001 0.00002 0.00000 0.00002 4.01092 R30 3.36026 -0.00002 0.00041 0.00000 0.00041 3.36066 R31 2.63719 0.00007 -0.00003 0.00000 -0.00003 2.63715 R32 2.63771 -0.00014 -0.00021 0.00000 -0.00021 2.63750 R33 2.52722 -0.00018 -0.00037 0.00000 -0.00037 2.52685 R34 2.62095 -0.00026 -0.00028 0.00000 -0.00028 2.62067 R35 2.52941 -0.00009 0.00011 0.00000 0.00011 2.52952 R36 2.63718 -0.00027 -0.00048 0.00000 -0.00048 2.63670 R37 3.35858 -0.00002 0.00001 0.00000 0.00001 3.35859 R38 2.63898 -0.00006 -0.00014 0.00000 -0.00014 2.63884 R39 4.00924 -0.00017 -0.00036 0.00000 -0.00036 4.00888 R40 3.36092 -0.00008 -0.00022 0.00000 -0.00022 3.36070 R41 2.63772 -0.00010 -0.00011 0.00000 -0.00011 2.63762 R42 2.63662 -0.00006 -0.00009 0.00000 -0.00009 2.63654 R43 2.52990 0.00006 0.00010 0.00000 0.00010 2.52999 R44 2.61574 -0.00005 -0.00035 0.00000 -0.00035 2.61538 R45 2.63891 0.00002 0.00009 0.00000 0.00009 2.63900 R46 2.52880 -0.00005 -0.00019 0.00000 -0.00019 2.52861 R47 2.63692 -0.00001 -0.00013 0.00000 -0.00013 2.63679 R48 2.62017 0.00016 0.00077 0.00000 0.00077 2.62093 R49 2.53075 -0.00009 -0.00062 0.00000 -0.00062 2.53013 R50 2.52807 0.00009 0.00010 0.00000 0.00010 2.52818 R51 2.61546 0.00011 0.00023 0.00000 0.00023 2.61568 R52 2.52888 -0.00004 -0.00024 0.00000 -0.00024 2.52864 R53 2.53017 -0.00016 -0.00035 0.00000 -0.00035 2.52982 A1 1.76645 0.00044 0.00257 0.00000 0.00257 1.76902 A2 1.76833 -0.00014 -0.00251 0.00000 -0.00251 1.76582 A3 2.10401 -0.00018 -0.00044 0.00000 -0.00044 2.10357 A4 2.12286 0.00012 -0.00009 0.00000 -0.00009 2.12277 A5 2.05591 0.00007 0.00067 0.00000 0.00067 2.05658 A6 2.10158 -0.00016 -0.00076 0.00000 -0.00076 2.10082 A7 2.11284 -0.00008 -0.00032 0.00000 -0.00032 2.11252 A8 2.06859 0.00024 0.00118 0.00000 0.00118 2.06977 A9 2.06939 0.00025 0.00096 0.00000 0.00096 2.07035 A10 2.11435 0.00004 -0.00032 0.00000 -0.00032 2.11403 A11 1.46223 0.00003 0.00676 0.00000 0.00676 1.46898 A12 2.09943 -0.00029 -0.00064 0.00000 -0.00064 2.09880 A13 1.56432 0.00010 -0.00861 0.00000 -0.00861 1.55571 A14 1.68097 0.00005 0.00789 0.00000 0.00789 1.68886 A15 2.11399 -0.00022 -0.00075 0.00000 -0.00075 2.11325 A16 2.05635 0.00005 0.00050 0.00000 0.00050 2.05685 A17 2.11060 0.00017 0.00035 0.00000 0.00035 2.11095 A18 1.77544 0.00010 -0.00041 0.00000 -0.00041 1.77503 A19 1.76890 0.00003 -0.00108 0.00000 -0.00108 1.76782 A20 2.12444 0.00012 -0.00006 0.00000 -0.00006 2.12438 A21 2.10351 -0.00017 -0.00025 0.00000 -0.00025 2.10326 A22 2.05509 0.00005 0.00030 0.00000 0.00030 2.05539 A23 2.09585 0.00002 0.00011 0.00000 0.00011 2.09596 A24 2.11565 -0.00005 -0.00012 0.00000 -0.00012 2.11553 A25 2.07168 0.00002 -0.00001 0.00000 -0.00001 2.07167 A26 2.11349 -0.00001 -0.00028 0.00000 -0.00028 2.11321 A27 2.06951 0.00006 0.00002 0.00000 0.00002 2.06953 A28 2.10016 -0.00005 0.00028 0.00000 0.00028 2.10044 A29 2.05429 0.00004 0.00045 0.00000 0.00045 2.05474 A30 2.11503 -0.00022 -0.00112 0.00000 -0.00112 2.11390 A31 2.11299 0.00018 0.00071 0.00000 0.00071 2.11370 A32 2.11516 -0.00007 -0.00027 0.00000 -0.00027 2.11489 A33 2.09818 0.00017 0.00045 0.00000 0.00045 2.09863 A34 2.06981 -0.00010 -0.00019 0.00000 -0.00019 2.06962 A35 2.11262 0.00002 -0.00009 0.00000 -0.00009 2.11253 A36 2.10017 0.00002 0.00017 0.00000 0.00017 2.10034 A37 2.07039 -0.00004 -0.00008 0.00000 -0.00008 2.07031 A38 2.11213 -0.00001 0.00001 0.00000 0.00001 2.11214 A39 2.10107 -0.00002 -0.00017 0.00000 -0.00017 2.10090 A40 2.06997 0.00002 0.00017 0.00000 0.00017 2.07013 A41 2.11471 -0.00007 -0.00054 0.00000 -0.00054 2.11416 A42 2.09578 0.00003 0.00020 0.00000 0.00020 2.09598 A43 2.07266 0.00004 0.00032 0.00000 0.00032 2.07298 A44 1.76950 0.00029 0.00173 0.00000 0.00172 1.77122 A45 1.76712 -0.00012 0.00024 0.00000 0.00024 1.76736 A46 2.10247 0.00012 0.00046 0.00000 0.00046 2.10293 A47 2.12520 -0.00020 -0.00086 0.00000 -0.00086 2.12433 A48 2.05537 0.00008 0.00038 0.00000 0.00038 2.05575 A49 2.09947 0.00027 0.00107 0.00000 0.00107 2.10054 A50 2.11236 -0.00009 -0.00037 0.00000 -0.00037 2.11199 A51 2.07136 -0.00018 -0.00069 0.00000 -0.00069 2.07066 A52 2.07046 -0.00002 -0.00025 0.00000 -0.00025 2.07021 A53 2.11473 0.00007 0.00013 0.00000 0.00013 2.11486 A54 2.09793 -0.00005 0.00013 0.00000 0.00013 2.09806 A55 2.11405 -0.00012 -0.00003 0.00000 -0.00003 2.11402 A56 2.05487 0.00013 0.00034 0.00000 0.00034 2.05521 A57 2.11324 -0.00001 -0.00033 0.00000 -0.00033 2.11291 A58 1.77478 -0.00004 -0.00151 0.00000 -0.00151 1.77327 A59 1.77343 0.00001 -0.00146 0.00000 -0.00146 1.77197 A60 2.12676 0.00004 -0.00066 0.00000 -0.00066 2.12610 A61 2.10112 -0.00005 0.00040 0.00000 0.00040 2.10151 A62 2.05487 0.00001 0.00034 0.00000 0.00034 2.05521 A63 2.09594 -0.00003 -0.00014 0.00000 -0.00014 2.09580 A64 2.11539 0.00000 -0.00010 0.00000 -0.00010 2.11528 A65 2.07184 0.00002 0.00024 0.00000 0.00024 2.07208 A66 2.11393 0.00005 -0.00011 0.00000 -0.00011 2.11382 A67 2.06883 -0.00001 0.00027 0.00000 0.00027 2.06911 A68 2.10040 -0.00004 -0.00016 0.00000 -0.00016 2.10024 A69 2.11536 -0.00006 -0.00145 0.00000 -0.00145 2.11392 A70 2.11337 0.00007 0.00062 0.00000 0.00062 2.11400 A71 2.05391 -0.00001 0.00057 0.00000 0.00057 2.05448 A72 2.11528 -0.00008 -0.00062 0.00000 -0.00062 2.11466 A73 2.09923 0.00013 0.00036 0.00000 0.00036 2.09959 A74 2.06864 -0.00005 0.00027 0.00000 0.00027 2.06890 A75 2.11283 0.00003 -0.00005 0.00000 -0.00005 2.11278 A76 2.10000 0.00001 -0.00012 0.00000 -0.00012 2.09988 A77 2.07035 -0.00005 0.00018 0.00000 0.00018 2.07053 A78 2.11339 -0.00014 -0.00034 0.00000 -0.00034 2.11305 A79 2.10064 0.00006 0.00007 0.00000 0.00007 2.10072 A80 2.06913 0.00009 0.00028 0.00000 0.00028 2.06940 A81 2.11556 -0.00004 -0.00015 0.00000 -0.00015 2.11540 A82 2.09598 -0.00002 -0.00005 0.00000 -0.00005 2.09592 A83 2.07163 0.00007 0.00020 0.00000 0.00020 2.07183 D1 -1.41974 -0.00030 -0.01510 0.00000 -0.01510 -1.43483 D2 -1.62247 0.00007 0.00150 0.00000 0.00150 -1.62098 D3 1.55516 0.00013 0.00917 0.00000 0.00917 1.56433 D4 1.97015 -0.00007 -0.00224 0.00000 -0.00224 1.96791 D5 -1.20275 -0.00003 0.00371 0.00000 0.00371 -1.19904 D6 -0.01507 -0.00001 0.00224 0.00000 0.00224 -0.01282 D7 3.10649 0.00013 0.00966 0.00000 0.00966 3.11614 D8 -3.12653 -0.00006 -0.00347 0.00000 -0.00347 -3.13000 D9 -0.00497 0.00009 0.00394 0.00000 0.00394 -0.00103 D10 -3.11688 -0.00014 -0.00952 0.00000 -0.00952 -3.12639 D11 0.03409 -0.00006 -0.00667 0.00000 -0.00667 0.02742 D12 -0.00576 -0.00010 -0.00374 0.00000 -0.00374 -0.00950 D13 -3.13798 -0.00002 -0.00090 0.00000 -0.00090 -3.13888 D14 -3.12925 -0.00016 -0.00773 0.00000 -0.00773 -3.13697 D15 0.00894 0.00001 -0.00071 0.00000 -0.00071 0.00823 D16 -1.62527 -0.00006 -0.01400 0.00000 -0.01400 -1.63927 D17 -0.00733 -0.00002 -0.00046 0.00000 -0.00046 -0.00779 D18 3.13086 0.00015 0.00655 0.00000 0.00655 3.13741 D19 1.49665 0.00008 -0.00674 0.00000 -0.00674 1.48992 D20 -3.07242 -0.00007 -0.00446 0.00000 -0.00446 -3.07688 D21 -0.00202 -0.00010 -0.00276 0.00000 -0.00276 -0.00479 D22 0.06570 0.00010 0.00267 0.00000 0.00267 0.06838 D23 3.13610 0.00007 0.00437 0.00000 0.00437 3.14047 D24 -1.56219 -0.00000 0.00815 0.00000 0.00815 -1.55404 D25 1.50821 -0.00003 0.00984 0.00000 0.00984 1.51805 D26 -1.52591 -0.00006 -0.00624 0.00000 -0.00624 -1.53215 D27 1.68909 -0.00002 -0.00799 0.00000 -0.00799 1.68110 D28 -0.00870 0.00009 0.00296 0.00000 0.00296 -0.00574 D29 3.13778 0.00008 0.00265 0.00000 0.00265 3.14043 D30 3.06184 0.00004 0.00461 0.00000 0.00461 3.06645 D31 -0.07486 0.00002 0.00429 0.00000 0.00429 -0.07057 D32 1.46878 -0.00018 -0.00440 0.00000 -0.00440 1.46438 D33 1.15697 -0.00004 0.00758 0.00000 0.00758 1.16455 D34 -2.00366 -0.00008 0.00711 0.00000 0.00711 -1.99656 D35 -0.01196 -0.00011 -0.00381 0.00000 -0.00381 -0.01576 D36 3.13300 -0.00001 0.00027 0.00000 0.00027 3.13327 D37 -3.13502 -0.00008 -0.00334 0.00000 -0.00334 -3.13836 D38 0.00994 0.00002 0.00073 0.00000 0.00073 0.01067 D39 -3.12392 0.00005 0.00108 0.00000 0.00108 -3.12284 D40 0.02058 0.00002 0.00194 0.00000 0.00194 0.02252 D41 -0.00063 0.00002 0.00063 0.00000 0.00063 -0.00001 D42 -3.13931 -0.00001 0.00148 0.00000 0.00148 -3.13783 D43 -0.01401 -0.00001 -0.00005 0.00000 -0.00005 -0.01406 D44 3.13492 -0.00006 -0.00235 0.00000 -0.00235 3.13257 D45 3.13091 0.00009 0.00396 0.00000 0.00396 3.13487 D46 -0.00335 0.00004 0.00166 0.00000 0.00166 -0.00169 D47 0.00822 -0.00004 -0.00193 0.00000 -0.00193 0.00629 D48 -3.08896 -0.00002 -0.00276 0.00000 -0.00276 -3.09173 D49 -3.14084 0.00001 0.00041 0.00000 0.00041 -3.14042 D50 0.04516 0.00004 -0.00042 0.00000 -0.00042 0.04474 D51 0.00108 0.00008 0.00328 0.00000 0.00328 0.00436 D52 3.13328 0.00006 0.00208 0.00000 0.00208 3.13536 D53 3.09831 0.00005 0.00407 0.00000 0.00407 3.10239 D54 -0.05267 0.00002 0.00287 0.00000 0.00287 -0.04980 D55 -1.62285 0.00007 -0.00550 0.00000 -0.00550 -1.62835 D56 1.56465 0.00009 -0.00635 0.00000 -0.00635 1.55829 D57 -0.00484 -0.00007 -0.00269 0.00000 -0.00269 -0.00754 D58 3.13389 -0.00005 -0.00354 0.00000 -0.00354 3.13035 D59 -3.13719 -0.00005 -0.00152 0.00000 -0.00152 -3.13871 D60 0.00154 -0.00003 -0.00236 0.00000 -0.00236 -0.00082 D61 0.01279 0.00001 0.00030 0.00000 0.00030 0.01309 D62 -3.13805 -0.00007 -0.00251 0.00000 -0.00251 -3.14056 D63 -3.13360 0.00003 0.00061 0.00000 0.00061 -3.13299 D64 -0.00126 -0.00005 -0.00220 0.00000 -0.00220 -0.00346 D65 -1.44044 -0.00012 -0.00839 0.00000 -0.00839 -1.44883 D66 1.98218 0.00006 0.01029 0.00000 0.01029 1.99247 D67 -1.17809 0.00004 0.00869 0.00000 0.00869 -1.16940 D68 -0.02021 0.00007 -0.00120 0.00000 -0.00120 -0.02141 D69 3.12388 -0.00002 -0.00289 0.00000 -0.00289 3.12099 D70 3.13933 0.00008 0.00035 0.00000 0.00035 3.13968 D71 0.00023 -0.00000 -0.00134 0.00000 -0.00134 -0.00111 D72 -3.13419 0.00004 0.00121 0.00000 0.00121 -3.13298 D73 0.01532 0.00006 0.00192 0.00000 0.00192 0.01723 D74 -0.01080 0.00002 -0.00034 0.00000 -0.00034 -0.01114 D75 3.13871 0.00005 0.00036 0.00000 0.00036 3.13908 D76 3.13693 0.00009 0.00359 0.00000 0.00359 3.14053 D77 0.00696 -0.00001 0.00298 0.00000 0.00298 0.00994 D78 -0.00220 0.00000 0.00193 0.00000 0.00193 -0.00027 D79 -3.13217 -0.00009 0.00132 0.00000 0.00132 -3.13085 D80 -3.09711 0.00008 -0.00242 0.00000 -0.00242 -3.09953 D81 -0.00358 0.00000 -0.00281 0.00000 -0.00281 -0.00639 D82 0.05629 -0.00002 -0.00304 0.00000 -0.00304 0.05324 D83 -3.13337 -0.00009 -0.00343 0.00000 -0.00343 -3.13681 D84 -1.52264 -0.00003 -0.01291 0.00000 -0.01291 -1.53555 D85 1.66863 0.00005 -0.01252 0.00000 -0.01252 1.65611 D86 -0.00697 0.00001 0.00113 0.00000 0.00113 -0.00584 D87 -3.14140 -0.00003 -0.00066 0.00000 -0.00066 3.14112 D88 3.08658 -0.00006 0.00075 0.00000 0.00075 3.08733 D89 -0.04785 -0.00011 -0.00104 0.00000 -0.00104 -0.04889 D90 1.47649 -0.00038 -0.01203 0.00000 -0.01203 1.46446 D91 1.13257 -0.00005 0.00866 0.00000 0.00866 1.14123 D92 -2.04156 -0.00007 0.01184 0.00000 0.01184 -2.02972 D93 -0.02429 -0.00000 0.00152 0.00000 0.00152 -0.02277 D94 3.12334 0.00001 0.00182 0.00000 0.00182 3.12516 D95 -3.13417 0.00002 -0.00158 0.00000 -0.00158 -3.13575 D96 0.01345 0.00003 -0.00128 0.00000 -0.00128 0.01217 D97 -3.10891 -0.00000 -0.00321 0.00000 -0.00321 -3.11212 D98 0.03279 -0.00002 -0.00352 0.00000 -0.00352 0.02927 D99 0.00146 -0.00002 -0.00017 0.00000 -0.00017 0.00129 D100 -3.14003 -0.00004 -0.00048 0.00000 -0.00048 -3.14051 D101 -0.01865 -0.00001 0.00163 0.00000 0.00163 -0.01703 D102 3.13007 -0.00001 0.00117 0.00000 0.00117 3.13124 D103 3.12889 0.00001 0.00193 0.00000 0.00193 3.13081 D104 -0.00558 -0.00000 0.00147 0.00000 0.00147 -0.00410 D105 -3.09843 0.00003 0.00694 0.00000 0.00694 -3.09149 D106 0.00831 -0.00003 -0.00047 0.00000 -0.00047 0.00783 D107 0.03590 0.00003 0.00741 0.00000 0.00741 0.04331 D108 -3.14055 -0.00002 -0.00001 0.00000 -0.00001 -3.14056 D109 3.11338 -0.00002 -0.00844 0.00000 -0.00844 3.10494 D110 -0.03725 0.00001 -0.00728 0.00000 -0.00728 -0.04453 D111 0.00660 0.00004 -0.00098 0.00000 -0.00098 0.00562 D112 3.13916 0.00007 0.00018 0.00000 0.00018 3.13934 D113 -0.01156 -0.00001 0.00132 0.00000 0.00132 -0.01025 D114 3.12992 -0.00000 0.00163 0.00000 0.00163 3.13155 D115 3.13891 -0.00004 0.00018 0.00000 0.00018 3.13909 D116 -0.00279 -0.00003 0.00049 0.00000 0.00049 -0.00230 D117 0.01442 -0.00003 0.00042 0.00000 0.00042 0.01485 D118 -3.13498 -0.00005 -0.00027 0.00000 -0.00027 -3.13525 D119 -3.13420 0.00002 0.00218 0.00000 0.00218 -3.13202 D120 -0.00042 -0.00001 0.00149 0.00000 0.00149 0.00107 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.098182 0.001800 NO RMS Displacement 0.021646 0.001200 NO Predicted change in Energy=-2.750882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.506292 -2.302230 -0.557247 2 16 0 4.239030 -1.430291 1.359957 3 6 0 3.714234 0.210320 0.922061 4 6 0 2.417783 0.637579 1.203371 5 9 0 1.546884 -0.188095 1.794064 6 6 0 2.006540 1.923970 0.893812 7 9 0 0.752879 2.284687 1.190023 8 6 0 2.871653 2.829210 0.282742 9 16 0 2.375638 4.506642 -0.025164 10 16 0 1.452636 4.340016 -1.928533 11 6 0 -0.187195 3.820870 -1.476009 12 6 0 -1.055322 4.659731 -0.775702 13 9 0 -0.656339 5.884259 -0.410358 14 6 0 -2.332917 4.248418 -0.437369 15 6 0 -2.803104 2.984559 -0.800241 16 6 0 -1.938616 2.148900 -1.508165 17 6 0 -0.654451 2.556617 -1.836011 18 9 0 0.135949 1.709107 -2.504565 19 9 0 -2.335050 0.923622 -1.875244 20 9 0 -3.117443 5.091695 0.243597 21 6 0 4.169533 2.400175 -0.002785 22 6 0 4.583602 1.120091 0.317482 23 9 0 5.839498 0.756053 0.024147 24 9 0 5.042710 3.228477 -0.590896 25 16 0 -4.468157 2.483490 -0.432314 26 16 0 -4.211279 1.498692 1.430249 27 6 0 -3.693804 -0.117972 0.899895 28 6 0 -2.408275 -0.579335 1.186321 29 9 0 -1.541521 0.199303 1.842400 30 6 0 -2.001542 -1.847353 0.799139 31 9 0 -0.757329 -2.240508 1.097653 32 6 0 -2.858426 -2.698908 0.100991 33 16 0 -2.358264 -4.346582 -0.339191 34 16 0 -1.414569 -4.020241 -2.210904 35 6 0 0.221480 -3.540389 -1.705134 36 6 0 1.076973 -4.424660 -1.046074 37 9 0 0.665247 -5.664739 -0.754329 38 6 0 2.354792 -4.043645 -0.675308 39 6 0 2.839951 -2.766777 -0.965893 40 6 0 1.988891 -1.885788 -1.634095 41 6 0 0.702858 -2.262569 -1.991523 42 9 0 -0.074190 -1.373518 -2.620518 43 9 0 2.400043 -0.647921 -1.936179 44 9 0 3.126041 -4.930121 -0.035149 45 6 0 -4.143140 -2.234423 -0.188389 46 6 0 -4.553843 -0.974261 0.210625 47 9 0 -5.798357 -0.579768 -0.085586 48 9 0 -5.007486 -3.007600 -0.855927 49 17 0 2.920779 2.621611 4.148763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123059 0.000000 3 C 3.021360 1.777293 0.000000 4 C 4.012994 2.759991 1.393726 0.000000 5 F 4.330858 2.996523 2.369922 1.337580 0.000000 6 C 5.120068 4.056152 2.419424 1.385550 2.341486 7 F 6.179067 5.097371 3.625524 2.342018 2.666450 8 C 5.450624 4.601464 2.824404 2.420083 3.625361 9 S 7.154267 6.374792 4.598636 4.059646 5.102644 10 S 7.438056 7.202403 5.504098 4.944529 5.862628 11 C 7.769511 7.430267 5.831634 4.909005 5.456391 12 C 8.913371 8.347429 6.740053 5.670705 6.072610 13 F 9.679511 8.977822 7.284972 6.291422 6.825477 14 C 9.471016 8.869533 7.397454 6.188646 6.301967 15 C 9.024216 8.587725 7.289610 6.064688 5.976500 16 C 7.890098 7.694156 6.451263 5.349273 5.339940 17 C 7.202562 7.075012 5.674281 4.728548 5.055369 18 F 6.243619 6.451793 5.176123 4.483718 4.905948 19 F 7.677708 7.695840 6.702801 5.670018 5.456111 20 F 10.650484 9.894456 8.423772 7.169312 7.213603 21 C 4.746941 4.066248 2.420352 2.762279 4.099524 22 C 3.533187 2.776677 1.396066 2.389223 3.621229 23 F 3.386525 3.020926 2.370827 3.621152 4.738202 24 F 5.556762 5.114280 3.628107 4.101510 5.438915 25 S 10.171502 9.713136 8.599601 7.314302 6.948009 26 S 9.715616 8.943802 8.045614 6.688606 6.011160 27 C 8.610216 8.053799 7.415341 6.165586 5.316884 28 C 7.336187 6.703800 6.178875 4.977148 4.020659 29 F 6.970797 6.025205 5.335738 4.034418 3.112982 30 C 6.663227 6.279585 6.076118 5.086130 4.041576 31 F 5.517989 5.068417 5.102182 4.286711 3.163350 32 C 7.404708 7.319034 7.234474 6.339224 5.345786 33 S 7.165825 7.410542 7.696189 7.073328 6.090482 34 S 6.383004 7.170918 7.349676 6.931052 6.284530 35 C 4.605464 5.476130 5.759279 5.544237 5.023839 36 C 4.062498 4.975322 5.684342 5.699477 5.122079 37 F 5.108711 5.930655 6.828098 6.828117 6.104525 38 C 2.770455 3.810810 4.742983 5.044528 4.649278 39 C 1.777495 3.025424 3.632058 4.058764 3.992366 40 C 2.769537 3.772923 3.728861 3.821327 3.850949 41 C 4.065075 4.942633 4.865443 4.643186 4.398465 42 F 5.108856 5.869520 5.423150 4.987641 4.849911 43 F 3.012388 3.854672 3.260860 3.392580 3.854094 44 F 3.013882 3.928596 5.261782 5.747595 5.322271 45 C 8.657559 8.561820 8.303505 7.295965 6.363486 46 C 9.189080 8.879389 8.382748 7.224067 6.351709 47 F 10.458257 10.176548 9.598384 8.405254 7.592039 48 F 9.544566 9.638262 9.464917 8.524239 7.611296 49 Cl 6.993182 5.092459 4.105546 3.586743 3.914926 6 7 8 9 10 6 C 0.000000 7 F 1.337731 0.000000 8 C 1.393301 2.368306 0.000000 9 S 2.766034 3.007842 1.776124 0.000000 10 S 3.756291 3.799926 3.030822 2.121912 0.000000 11 C 3.745231 3.217348 3.665126 3.023797 1.778577 12 C 4.432456 3.574144 4.460072 3.515427 2.778685 13 F 4.947289 4.183782 4.718097 3.352474 3.022799 14 C 5.099607 4.003347 5.442450 4.733612 4.069690 15 C 5.208392 4.134730 5.779261 5.453150 4.606695 16 C 4.624320 3.813502 5.177727 5.135272 4.059346 17 C 3.864330 3.348344 4.122721 4.032766 2.762044 18 F 3.885131 3.789707 4.062978 4.357734 2.997860 19 F 5.245738 4.558910 5.949616 6.200920 5.101093 20 F 6.059081 4.873849 6.402315 5.530683 5.115544 21 C 2.389392 3.620726 1.396456 2.766905 3.853962 22 C 2.760367 4.097811 2.419311 4.057246 5.021499 23 F 4.100234 5.437802 3.629457 5.105652 5.991854 24 F 3.622765 4.739733 2.374056 3.011152 3.989163 25 S 6.632750 5.470897 7.382658 7.148177 6.382880 26 S 6.255390 5.031735 7.297601 7.386032 7.171784 27 C 6.055038 5.062601 7.223018 7.686411 7.372890 28 C 5.083571 4.265622 6.349195 7.086655 6.986342 29 F 4.057466 3.168389 5.368896 6.114335 6.350623 30 C 5.504231 4.981302 6.773842 7.759667 7.593094 31 F 5.002339 4.771440 6.287737 7.523312 7.572651 32 C 6.757770 6.250098 7.964103 8.906811 8.500040 33 S 7.738968 7.482742 8.901170 10.044302 9.618001 34 S 7.528406 7.484401 8.456061 9.583886 8.842766 35 C 6.308738 6.526548 7.179614 8.498083 7.979125 36 C 6.703160 7.079584 7.589813 9.082783 8.816996 37 F 7.880605 8.184226 8.836906 10.339928 10.104151 38 C 6.180279 6.789210 6.958530 8.574995 8.524684 39 C 5.114311 5.875468 5.733687 7.348686 7.304644 40 C 4.572185 5.186157 5.165727 6.603135 6.255789 41 C 5.248986 5.549980 5.983492 7.244790 6.645319 42 F 5.249131 5.346655 5.896595 6.878502 5.954369 43 F 3.844258 4.592001 4.151682 5.497462 5.077120 44 F 7.006769 7.693269 7.770006 9.466557 9.608362 45 C 7.502130 6.803923 8.664276 9.378863 8.807047 46 C 7.204521 6.304067 8.343237 8.838190 8.300322 47 F 8.254959 7.262987 9.323405 9.627534 8.954197 48 F 8.750916 8.085544 9.871462 10.567143 9.842313 49 Cl 3.452136 3.683402 3.871903 4.612178 6.483972 11 12 13 14 15 11 C 0.000000 12 C 1.395623 0.000000 13 F 2.369236 1.338705 0.000000 14 C 2.421920 1.384159 2.342567 0.000000 15 C 2.828261 2.421063 3.628893 1.396457 0.000000 16 C 2.421568 2.760613 4.099063 2.389572 1.395286 17 C 1.395086 2.389151 3.620178 2.763266 2.423359 18 F 2.371053 3.621364 4.737649 4.100817 3.628985 19 F 3.628597 4.099416 5.438003 3.622397 2.371111 20 F 3.627450 2.340492 2.666992 1.338025 2.372430 21 C 4.813507 5.744746 5.966070 6.773974 7.042380 22 C 5.768130 6.746967 7.119271 7.628530 7.699933 23 F 6.925648 7.963480 8.287532 8.899325 8.963283 24 F 5.337252 6.266469 6.290066 7.447397 7.852396 25 S 4.604836 4.062189 5.108392 2.770243 1.777313 26 S 5.480155 4.981813 5.937898 3.818015 3.027515 27 C 5.784091 5.709261 6.853447 4.765045 3.648220 28 C 5.602054 5.755678 6.884527 5.094041 4.099227 29 F 5.095270 5.194830 6.178768 4.713702 4.041385 30 C 6.371570 6.761479 7.940420 6.228739 5.152465 31 F 6.609772 7.156225 8.264147 6.851637 5.923557 32 C 7.220104 7.626883 8.875889 6.987942 5.754744 33 S 8.527201 9.110536 10.371678 8.595598 7.359081 34 S 7.970542 8.805157 10.095345 8.506440 7.279096 35 C 7.376154 8.350811 9.553585 8.294437 7.248579 36 C 8.352948 9.335200 10.472932 9.339174 8.367316 37 F 9.551139 10.466876 11.629456 10.361474 9.318902 38 C 8.303819 9.348139 10.377879 9.528355 8.718667 39 C 7.267800 8.388226 9.347356 8.732174 8.059118 40 C 6.109524 7.269655 8.298698 7.598596 6.883227 41 C 6.169780 7.244837 8.409418 7.350121 6.422093 42 F 5.320182 6.384830 7.609141 6.440043 5.454651 43 F 5.184172 6.438744 7.371497 6.972910 6.446550 44 F 9.467495 10.487968 11.462896 10.686795 9.918785 45 C 7.346703 7.576868 8.838555 6.735439 5.422900 46 C 6.701167 6.704801 7.912993 5.712161 4.445132 47 F 7.265262 7.101056 8.266164 5.953521 4.710276 48 F 8.381391 8.626355 9.909398 7.744567 6.385012 49 Cl 6.537262 6.649336 6.650280 7.161036 7.575435 16 17 18 19 20 16 C 0.000000 17 C 1.386649 0.000000 18 F 2.343086 1.337897 0.000000 19 F 1.339109 2.343635 2.668120 0.000000 20 F 3.621925 4.100941 5.438644 4.740723 0.000000 21 C 6.295934 5.162946 4.796487 6.927908 7.772065 22 C 6.850602 5.842801 5.300236 7.260467 8.665171 23 F 8.049041 6.990965 6.311353 8.393986 9.953529 24 F 7.123607 5.870208 5.481507 7.835384 8.411662 25 S 2.769112 4.064489 5.108002 3.010877 3.013971 26 S 3.771213 4.943550 5.867319 3.844116 3.938819 27 C 3.744081 4.886335 5.440181 3.260756 5.282381 28 C 3.863172 4.695166 5.033158 3.411367 5.792429 29 F 3.896780 4.458085 4.897909 3.869781 5.382861 30 C 4.614937 5.305998 5.303935 3.865469 7.050124 31 F 5.239525 5.623999 5.419721 4.619420 7.749887 32 C 5.190055 6.019138 5.931761 4.159585 7.796212 33 S 6.613160 7.266195 6.897920 5.489539 9.486678 34 S 6.231113 6.631243 5.942708 5.040014 9.589147 35 C 6.088745 6.160995 5.310707 5.147055 9.458268 36 C 7.246999 7.236025 6.374623 6.397933 10.479379 37 F 8.270509 8.396566 7.597176 7.325622 11.445762 38 C 7.581201 7.346171 6.431454 6.936008 10.688506 39 C 6.876964 6.427010 5.450933 6.420794 9.935239 40 C 5.632040 5.173295 4.136953 5.162112 8.847917 41 C 5.164502 5.009094 4.044602 4.403887 8.583453 42 F 4.137734 4.049458 3.091954 3.308137 7.698280 43 F 5.179706 4.428207 3.317342 4.989445 8.254529 44 F 8.827970 8.578255 7.688824 8.214364 11.810825 45 C 5.080872 6.151396 6.263122 4.010975 7.410174 46 C 4.421288 5.644562 6.047055 3.588294 6.233792 47 F 4.936290 6.273808 6.804880 4.178224 6.281811 48 F 6.035965 7.132320 7.170792 4.861628 8.389267 49 Cl 7.472483 6.971657 7.270125 8.172855 7.603404 21 22 23 24 25 21 C 0.000000 22 C 1.382982 0.000000 23 F 2.343640 1.340091 0.000000 24 F 1.339551 2.341201 2.669463 0.000000 25 S 8.648764 9.184519 10.461364 9.541318 0.000000 26 S 8.550104 8.873078 10.175793 9.628785 2.122488 27 C 8.305900 8.389723 9.613257 9.473534 3.023575 28 C 7.318403 7.247708 8.435619 8.554245 4.030383 29 F 6.392549 6.378899 7.622037 7.645189 4.353967 30 C 7.534371 7.238911 8.298207 8.793050 5.133893 31 F 6.857177 6.358288 7.324610 8.148708 6.198967 32 C 8.683526 8.367520 9.359303 9.901543 5.452787 33 S 9.393829 8.860317 9.662929 10.593360 7.149139 34 S 8.790890 8.294203 8.968274 9.841992 7.401777 35 C 7.333173 6.696204 7.280931 8.384708 7.739501 36 C 7.565102 6.700746 7.118062 8.631615 8.879623 37 F 8.825400 7.907983 8.282842 9.913535 9.635827 38 C 6.728179 5.711164 5.972397 7.753438 9.445378 39 C 5.421509 4.449169 4.731574 6.398112 9.014346 40 C 5.077977 4.424532 4.955428 6.047295 7.888493 41 C 6.141181 5.642168 6.289681 7.137763 7.189966 42 F 6.253197 6.045242 6.819166 7.174983 6.242731 43 F 4.019950 3.601775 4.200462 4.880567 7.696720 44 F 7.404267 6.233289 6.300709 8.399119 10.620320 45 C 9.519164 9.362942 10.423108 10.695099 4.735382 46 C 9.355729 9.375000 10.538041 10.507106 3.518061 47 F 10.404122 10.527918 11.714783 11.501600 3.357559 48 F 10.685952 10.507316 11.515063 11.830695 5.533750 49 Cl 4.340941 4.438272 5.386250 5.228312 8.694924 26 27 28 29 30 26 S 0.000000 27 C 1.778387 0.000000 28 C 2.761978 1.395522 0.000000 29 F 2.997647 2.370929 1.337154 0.000000 30 C 4.059218 2.421706 1.386799 2.342822 0.000000 31 F 5.101177 3.628657 2.343711 2.668761 1.338562 32 C 4.606189 2.827955 2.423461 3.628550 1.395280 33 S 6.382147 4.604361 4.064706 5.107982 2.769330 34 S 7.179011 5.486318 4.936439 5.852345 3.758502 35 C 7.407585 5.816232 4.903464 5.447794 3.752276 36 C 8.317685 6.715256 5.649519 6.048209 4.418662 37 F 8.936869 7.245992 6.250919 6.782317 4.908917 38 C 8.846703 7.380899 6.176885 6.286709 5.096600 39 C 8.582282 7.292961 6.079539 5.990111 5.234570 40 C 7.699806 6.468330 5.384852 5.375633 4.673934 41 C 7.071376 5.682449 4.755115 5.079077 3.908194 42 F 6.463266 5.203009 4.535493 4.954236 3.953891 43 F 7.723365 6.742338 5.733640 5.525520 5.319262 44 F 9.864750 8.398891 7.144927 7.184867 6.040828 45 C 4.069494 2.421906 2.763856 4.100677 2.389870 46 C 2.778548 1.395704 2.389856 3.621330 2.760957 47 F 3.022676 2.369298 3.620830 4.737588 4.099429 48 F 5.115390 3.627481 4.101603 5.438576 3.622308 49 Cl 7.714760 7.862135 6.886286 5.576648 7.444519 31 32 33 34 35 31 F 0.000000 32 C 2.370248 0.000000 33 S 3.010492 1.777288 0.000000 34 S 3.813917 3.029109 2.121407 0.000000 35 C 3.240890 3.668242 3.028337 1.778404 0.000000 36 C 3.568017 4.447622 3.508081 2.779958 1.395766 37 F 4.144746 4.684442 3.324379 3.025164 2.369350 38 C 4.009986 5.439540 4.734726 4.070219 2.421740 39 C 4.180383 5.797788 5.469001 4.606752 2.828664 40 C 3.889729 5.212309 5.160430 4.058589 2.422084 41 C 3.416964 4.153523 4.055092 2.760623 1.395194 42 F 3.878549 4.112814 4.388684 2.994920 2.370797 43 F 4.659342 6.000675 6.234737 5.098949 3.628483 44 F 4.857759 6.388325 5.523637 5.116535 3.627214 45 C 3.621831 1.396415 2.769429 3.837292 4.801663 46 C 4.099235 2.420922 4.061455 4.999684 5.749683 47 F 5.437838 3.628879 5.107587 5.964179 6.901207 48 F 4.740120 2.372644 3.013016 3.971203 5.324200 49 Cl 6.817474 8.836945 9.826787 10.166357 8.917655 36 37 38 39 40 36 C 0.000000 37 F 1.338816 0.000000 38 C 1.384002 2.342808 0.000000 39 C 2.421384 3.629363 1.396500 0.000000 40 C 2.761021 4.099572 2.389457 1.395327 0.000000 41 C 2.389241 3.620334 2.762886 2.423491 1.386939 42 F 3.621259 4.737510 4.100411 3.629210 2.343449 43 F 4.099581 5.438267 3.622539 2.371608 1.338886 44 F 2.340116 2.666907 1.338084 2.372381 3.621837 45 C 5.725586 5.933628 6.762654 7.046380 6.309787 46 C 6.722398 7.083123 7.611520 7.698409 6.858662 47 F 7.935736 8.251202 8.878066 8.954235 8.046416 48 F 6.250188 6.265031 7.437012 7.851901 7.128345 49 Cl 8.946278 9.888950 8.247281 7.429735 7.390975 41 42 43 44 45 41 C 0.000000 42 F 1.337853 0.000000 43 F 2.343201 2.667702 0.000000 44 F 4.100616 5.438293 4.741121 0.000000 45 C 5.170665 4.817962 6.955933 7.754435 0.000000 46 C 5.843125 5.314327 7.285039 8.642330 1.384160 47 F 6.980703 6.310468 8.404945 9.928394 2.342691 48 F 5.869641 5.488298 7.848982 8.397859 1.338097 49 Cl 8.153374 8.411543 6.927303 8.635734 9.606816 46 47 48 49 46 C 0.000000 47 F 1.338724 0.000000 48 F 2.340468 2.667072 0.000000 49 Cl 9.182005 10.207932 10.935828 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.092579 4.576226 -0.460474 2 16 0 -2.579414 3.644259 1.383925 3 6 0 -3.044266 2.018609 0.836253 4 6 0 -2.264554 0.911065 1.164687 5 9 0 -1.147293 1.060216 1.884828 6 6 0 -2.632861 -0.364627 0.768823 7 9 0 -1.851475 -1.393704 1.115179 8 6 0 -3.788750 -0.581280 0.021650 9 16 0 -4.311994 -2.224828 -0.402120 10 16 0 -3.262207 -2.556406 -2.216097 11 6 0 -1.680207 -3.096849 -1.609026 12 6 0 -1.529147 -4.306905 -0.930271 13 9 0 -2.593228 -5.087246 -0.704596 14 6 0 -0.291168 -4.721890 -0.470823 15 6 0 0.853051 -3.950732 -0.685691 16 6 0 0.703934 -2.745125 -1.372057 17 6 0 -0.538453 -2.323774 -1.821205 18 9 0 -0.624760 -1.152704 -2.462386 19 9 0 1.766558 -1.962638 -1.599561 20 9 0 -0.208546 -5.886546 0.182677 21 6 0 -4.568156 0.528683 -0.310910 22 6 0 -4.206902 1.800496 0.094834 23 9 0 -4.988513 2.833473 -0.248514 24 9 0 -5.689050 0.378617 -1.028876 25 16 0 2.454282 -4.517552 -0.162608 26 16 0 2.609229 -3.630936 1.759593 27 6 0 3.170055 -1.995392 1.343507 28 6 0 2.357918 -0.886089 1.583011 29 9 0 1.137377 -1.042619 2.106232 30 6 0 2.794017 0.396231 1.285213 31 9 0 1.975163 1.425623 1.533362 32 6 0 4.052749 0.619372 0.726100 33 16 0 4.635734 2.267055 0.403578 34 16 0 3.882148 2.611582 -1.549311 35 6 0 2.223048 3.148570 -1.200385 36 6 0 1.962621 4.341102 -0.523473 37 9 0 2.975572 5.103919 -0.093977 38 6 0 0.665832 4.756273 -0.275616 39 6 0 -0.428005 4.005873 -0.712231 40 6 0 -0.168326 2.818898 -1.398230 41 6 0 1.131292 2.395063 -1.632661 42 9 0 1.321973 1.242937 -2.285421 43 9 0 -1.178438 2.057911 -1.837761 44 9 0 0.477197 5.902560 0.388396 45 6 0 4.862755 -0.491901 0.483326 46 6 0 4.433111 -1.770523 0.793857 47 9 0 5.251197 -2.801261 0.547895 48 9 0 6.079440 -0.338033 -0.051936 49 17 0 -4.124076 -0.517991 3.878485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513589 0.0489153 0.0306511 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.9984614487 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.8228869790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Lowest energy guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000007 -0.000018 -0.001890 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997946 -0.000254 0.000523 0.064058 Ang= -7.35 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81244848. Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 5186. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 5168 4994. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 5186. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2979 65. Error on total polarization charges = 0.03221 SCF Done: E(RB3LYP) = -6158.91728753 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002030 0.000023104 -0.000006344 2 16 0.000023842 -0.000039647 0.000003012 3 6 0.000024180 0.000028248 0.000025553 4 6 -0.000012461 0.000062835 0.000066239 5 9 -0.000004217 -0.000021067 0.000023120 6 6 0.000010085 0.000007410 -0.000018063 7 9 0.000043004 0.000036028 -0.000003252 8 6 -0.000044740 -0.000001800 0.000027159 9 16 0.000017619 0.000001813 0.000005206 10 16 0.000012490 -0.000036374 0.000020877 11 6 0.000003748 -0.000048243 0.000010136 12 6 0.000018372 -0.000016796 0.000024262 13 9 -0.000004632 0.000016282 -0.000007402 14 6 -0.000013818 0.000007668 0.000008689 15 6 -0.000034591 0.000030223 0.000005055 16 6 0.000002390 0.000001835 -0.000018648 17 6 0.000018199 -0.000018629 -0.000022201 18 9 -0.000030367 0.000046940 0.000000443 19 9 0.000002266 -0.000001756 0.000009933 20 9 0.000005890 -0.000003830 0.000004770 21 6 -0.000004317 0.000037259 0.000010346 22 6 0.000023543 -0.000039660 -0.000010369 23 9 -0.000021889 0.000020411 0.000018931 24 9 -0.000007147 -0.000018162 0.000015352 25 16 0.000002204 -0.000004169 -0.000009059 26 16 0.000048820 -0.000008322 -0.000013898 27 6 0.000000894 -0.000004843 -0.000018220 28 6 -0.000011037 0.000022502 0.000013168 29 9 -0.000057108 0.000006778 -0.000005808 30 6 0.000025819 -0.000030231 -0.000059977 31 9 -0.000040090 0.000013737 0.000001919 32 6 0.000000331 0.000031703 0.000022875 33 16 -0.000004889 -0.000001368 0.000001287 34 16 0.000023276 -0.000018222 0.000019228 35 6 -0.000005064 0.000011877 0.000022361 36 6 0.000016341 0.000016845 -0.000013137 37 9 -0.000017654 -0.000005501 0.000004315 38 6 0.000000431 -0.000023593 -0.000013500 39 6 -0.000025770 -0.000018767 -0.000025515 40 6 0.000017690 -0.000048959 -0.000007174 41 6 -0.000055816 0.000017039 0.000026571 42 9 0.000037695 0.000026570 -0.000028083 43 9 0.000030153 -0.000012019 -0.000002994 44 9 0.000013438 -0.000002298 0.000004261 45 6 -0.000002642 0.000003627 -0.000039231 46 6 0.000013847 -0.000007127 -0.000011810 47 9 -0.000006027 -0.000006767 -0.000002834 48 9 -0.000000724 -0.000008986 -0.000012855 49 17 -0.000029535 -0.000023599 -0.000044695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066239 RMS 0.000022996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230550 RMS 0.000035108 Search for a local minimum. Step number 36 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 ITU= 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00144 0.00465 0.00629 0.00799 Eigenvalues --- 0.01050 0.01253 0.01486 0.01637 0.01705 Eigenvalues --- 0.01778 0.01918 0.01954 0.01995 0.02097 Eigenvalues --- 0.02130 0.02206 0.02245 0.02253 0.02294 Eigenvalues --- 0.02302 0.02335 0.02345 0.02348 0.02362 Eigenvalues --- 0.02389 0.02398 0.02407 0.02421 0.02446 Eigenvalues --- 0.02460 0.02471 0.02538 0.02561 0.02570 Eigenvalues --- 0.02686 0.02765 0.02874 0.02963 0.03239 Eigenvalues --- 0.03494 0.03828 0.04659 0.05625 0.08882 Eigenvalues --- 0.09481 0.11214 0.11973 0.13122 0.15495 Eigenvalues --- 0.17510 0.20062 0.21473 0.21983 0.23347 Eigenvalues --- 0.23955 0.24174 0.24683 0.24822 0.24865 Eigenvalues --- 0.24923 0.24977 0.24984 0.24991 0.24995 Eigenvalues --- 0.24997 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25003 0.25006 0.25009 0.25026 0.25038 Eigenvalues --- 0.25062 0.25073 0.25119 0.25137 0.25246 Eigenvalues --- 0.25460 0.25693 0.25811 0.26182 0.26385 Eigenvalues --- 0.27160 0.27324 0.27628 0.27877 0.28592 Eigenvalues --- 0.28699 0.29008 0.29321 0.29592 0.29839 Eigenvalues --- 0.30135 0.30305 0.30759 0.31937 0.33395 Eigenvalues --- 0.38391 0.42650 0.43460 0.44065 0.44397 Eigenvalues --- 0.44753 0.45144 0.45342 0.45832 0.46818 Eigenvalues --- 0.47682 0.47959 0.48197 0.48270 0.49076 Eigenvalues --- 0.49261 0.49603 0.49686 0.50030 0.50444 Eigenvalues --- 0.50768 0.51216 0.52377 0.52536 0.53248 Eigenvalues --- 0.53924 0.54037 0.54698 0.54906 0.55446 Eigenvalues --- 0.55722 0.56498 0.56535 0.56868 0.56955 Eigenvalues --- 0.57019 0.58147 0.58359 0.59632 0.59895 Eigenvalues --- 0.63720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 RFO step: Lambda=-3.63096570D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.28102 1.28102 Iteration 1 RMS(Cart)= 0.08898962 RMS(Int)= 0.00111944 Iteration 2 RMS(Cart)= 0.00197359 RMS(Int)= 0.00008319 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00008318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01200 0.00005 -0.00181 0.01292 0.01111 4.02311 R2 3.35898 0.00002 -0.00054 -0.00667 -0.00725 3.35173 R3 3.35860 0.00006 -0.00034 -0.00065 -0.00099 3.35761 R4 2.63376 0.00005 -0.00027 0.00550 0.00528 2.63904 R5 2.63818 -0.00000 0.00022 -0.00510 -0.00488 2.63330 R6 2.52766 0.00002 -0.00016 -0.00143 -0.00159 2.52607 R7 2.61831 0.00001 -0.00017 -0.00715 -0.00730 2.61101 R8 2.52795 -0.00003 -0.00050 -0.00131 -0.00181 2.52614 R9 2.63296 -0.00007 0.00005 -0.00501 -0.00500 2.62796 R10 6.52359 -0.00006 -0.05836 0.00195 -0.05641 6.46718 R11 3.35639 -0.00003 -0.00234 0.00460 0.00226 3.35864 R12 2.63892 -0.00000 0.00026 -0.00088 -0.00064 2.63828 R13 4.00983 0.00001 0.00163 -0.01030 -0.00865 4.00118 R14 3.36102 0.00004 0.00052 0.00108 0.00164 3.36266 R15 2.63734 0.00003 0.00056 -0.00200 -0.00147 2.63587 R16 2.63633 -0.00002 0.00003 0.00091 0.00100 2.63733 R17 2.52979 0.00001 0.00004 0.00045 0.00049 2.53028 R18 2.61568 0.00003 -0.00031 0.00127 0.00089 2.61658 R19 2.63892 0.00001 0.00033 -0.00191 -0.00162 2.63731 R20 2.52850 -0.00000 0.00026 0.00013 0.00039 2.52889 R21 2.63671 0.00001 0.00018 0.00100 0.00122 2.63793 R22 3.35863 -0.00001 -0.00161 0.00347 0.00189 3.36053 R23 2.62039 -0.00000 0.00018 -0.00315 -0.00286 2.61753 R24 2.53055 -0.00000 0.00017 0.00127 0.00144 2.53199 R25 2.52826 -0.00005 0.00009 -0.00340 -0.00331 2.52495 R26 2.61346 0.00002 -0.00022 0.00131 0.00107 2.61453 R27 2.53138 -0.00002 0.00068 -0.00195 -0.00127 2.53011 R28 2.53241 -0.00003 0.00083 -0.00297 -0.00215 2.53026 R29 4.01092 -0.00003 -0.00002 0.00738 0.00736 4.01828 R30 3.36066 -0.00001 -0.00052 -0.00436 -0.00488 3.35578 R31 2.63715 -0.00007 0.00004 -0.00008 -0.00005 2.63710 R32 2.63750 0.00001 0.00028 -0.00082 -0.00055 2.63695 R33 2.52685 -0.00003 0.00047 -0.00080 -0.00033 2.52652 R34 2.62067 0.00000 0.00036 -0.00392 -0.00354 2.61713 R35 2.52952 -0.00004 -0.00014 -0.00102 -0.00116 2.52835 R36 2.63670 -0.00003 0.00061 -0.00442 -0.00378 2.63292 R37 3.35859 0.00001 -0.00001 -0.00484 -0.00485 3.35373 R38 2.63884 0.00001 0.00017 -0.00049 -0.00034 2.63851 R39 4.00888 -0.00000 0.00046 -0.00501 -0.00457 4.00431 R40 3.36070 0.00000 0.00028 0.00206 0.00231 3.36300 R41 2.63762 0.00002 0.00014 0.00289 0.00304 2.64066 R42 2.63654 0.00001 0.00011 -0.00036 -0.00030 2.63624 R43 2.52999 0.00001 -0.00012 0.00029 0.00017 2.53017 R44 2.61538 0.00001 0.00045 -0.00310 -0.00261 2.61278 R45 2.63900 -0.00000 -0.00012 0.00179 0.00170 2.64070 R46 2.52861 0.00001 0.00024 0.00057 0.00082 2.52943 R47 2.63679 -0.00005 0.00016 -0.00338 -0.00324 2.63354 R48 2.62093 -0.00000 -0.00098 0.00325 0.00219 2.62313 R49 2.53013 -0.00000 0.00080 -0.00129 -0.00049 2.52963 R50 2.52818 0.00001 -0.00013 -0.00068 -0.00081 2.52736 R51 2.61568 0.00001 -0.00029 0.00055 0.00024 2.61592 R52 2.52864 0.00001 0.00031 0.00049 0.00080 2.52944 R53 2.52982 0.00000 0.00045 0.00016 0.00061 2.53043 A1 1.76902 0.00010 -0.00329 0.00367 0.00058 1.76960 A2 1.76582 0.00013 0.00322 -0.03615 -0.03308 1.73275 A3 2.10357 -0.00000 0.00057 0.00699 0.00730 2.11087 A4 2.12277 0.00002 0.00011 -0.00620 -0.00630 2.11648 A5 2.05658 -0.00002 -0.00086 0.00015 -0.00080 2.05578 A6 2.10082 -0.00002 0.00097 -0.00101 -0.00018 2.10064 A7 2.11252 -0.00000 0.00040 0.00079 0.00119 2.11371 A8 2.06977 0.00002 -0.00151 0.00004 -0.00160 2.06817 A9 2.07035 0.00005 -0.00123 0.00698 0.00575 2.07610 A10 2.11403 0.00001 0.00041 -0.00109 -0.00067 2.11336 A11 1.46898 -0.00003 -0.00866 -0.02062 -0.02923 1.43975 A12 2.09880 -0.00006 0.00081 -0.00590 -0.00508 2.09372 A13 1.55571 -0.00001 0.01102 -0.00066 0.01045 1.56616 A14 1.68886 0.00002 -0.01010 0.02146 0.01137 1.70023 A15 2.11325 -0.00000 0.00096 0.00798 0.00903 2.12228 A16 2.05685 0.00001 -0.00064 0.00267 0.00200 2.05885 A17 2.11095 -0.00001 -0.00045 -0.01093 -0.01147 2.09948 A18 1.77503 0.00005 0.00053 -0.00010 0.00038 1.77542 A19 1.76782 0.00023 0.00139 0.00880 0.00998 1.77780 A20 2.12438 0.00000 0.00008 -0.00495 -0.00513 2.11924 A21 2.10326 0.00001 0.00031 0.00473 0.00522 2.10848 A22 2.05539 -0.00001 -0.00039 -0.00011 -0.00057 2.05482 A23 2.09596 -0.00000 -0.00014 0.00143 0.00125 2.09721 A24 2.11553 0.00001 0.00015 -0.00049 -0.00034 2.11518 A25 2.07167 -0.00001 0.00001 -0.00107 -0.00110 2.07057 A26 2.11321 -0.00001 0.00036 0.00051 0.00088 2.11409 A27 2.06953 0.00001 -0.00002 -0.00154 -0.00158 2.06795 A28 2.10044 0.00001 -0.00036 0.00108 0.00071 2.10115 A29 2.05474 -0.00000 -0.00057 -0.00072 -0.00135 2.05340 A30 2.11390 0.00006 0.00144 -0.00715 -0.00592 2.10798 A31 2.11370 -0.00005 -0.00091 0.00799 0.00734 2.12104 A32 2.11489 0.00001 0.00034 0.00045 0.00075 2.11564 A33 2.09863 -0.00001 -0.00058 0.00276 0.00220 2.10084 A34 2.06962 0.00000 0.00025 -0.00322 -0.00295 2.06667 A35 2.11253 0.00000 0.00012 0.00021 0.00028 2.11280 A36 2.10034 -0.00001 -0.00022 0.00344 0.00320 2.10353 A37 2.07031 0.00001 0.00010 -0.00360 -0.00352 2.06679 A38 2.11214 0.00001 -0.00001 -0.00086 -0.00086 2.11129 A39 2.10090 0.00000 0.00022 0.00302 0.00322 2.10412 A40 2.07013 -0.00001 -0.00021 -0.00213 -0.00236 2.06777 A41 2.11416 -0.00001 0.00070 -0.00169 -0.00097 2.11320 A42 2.09598 0.00002 -0.00025 0.00172 0.00143 2.09740 A43 2.07298 -0.00001 -0.00041 -0.00019 -0.00064 2.07234 A44 1.77122 -0.00002 -0.00221 -0.00136 -0.00363 1.76760 A45 1.76736 0.00010 -0.00031 -0.00089 -0.00101 1.76636 A46 2.10293 -0.00012 -0.00059 -0.00316 -0.00368 2.09925 A47 2.12433 0.00011 0.00111 0.00216 0.00314 2.12748 A48 2.05575 0.00001 -0.00048 0.00120 0.00069 2.05644 A49 2.10054 -0.00006 -0.00137 0.00740 0.00601 2.10655 A50 2.11199 0.00002 0.00048 -0.00197 -0.00152 2.11047 A51 2.07066 0.00004 0.00089 -0.00542 -0.00455 2.06611 A52 2.07021 -0.00001 0.00032 -0.00007 0.00018 2.07039 A53 2.11486 -0.00001 -0.00017 0.00193 0.00177 2.11663 A54 2.09806 0.00002 -0.00016 -0.00169 -0.00192 2.09614 A55 2.11402 0.00001 0.00003 -0.00167 -0.00174 2.11229 A56 2.05521 0.00001 -0.00043 0.00147 0.00101 2.05622 A57 2.11291 -0.00002 0.00042 -0.00076 -0.00042 2.11250 A58 1.77327 0.00010 0.00194 -0.00449 -0.00246 1.77081 A59 1.77197 0.00014 0.00187 0.01509 0.01714 1.78911 A60 2.12610 -0.00003 0.00085 0.00849 0.00944 2.13554 A61 2.10151 0.00003 -0.00051 -0.00760 -0.00827 2.09324 A62 2.05521 -0.00000 -0.00044 -0.00117 -0.00164 2.05357 A63 2.09580 -0.00002 0.00018 0.00068 0.00086 2.09666 A64 2.11528 0.00002 0.00013 -0.00070 -0.00061 2.11467 A65 2.07208 0.00001 -0.00031 0.00008 -0.00024 2.07185 A66 2.11382 -0.00003 0.00014 0.00157 0.00170 2.11552 A67 2.06911 0.00003 -0.00035 0.00058 0.00024 2.06935 A68 2.10024 0.00000 0.00021 -0.00215 -0.00194 2.09830 A69 2.11392 0.00008 0.00185 0.00061 0.00253 2.11644 A70 2.11400 -0.00009 -0.00080 -0.00200 -0.00303 2.11097 A71 2.05448 0.00001 -0.00073 0.00023 -0.00052 2.05396 A72 2.11466 0.00004 0.00079 -0.00114 -0.00034 2.11432 A73 2.09959 -0.00005 -0.00046 -0.00068 -0.00115 2.09844 A74 2.06890 0.00001 -0.00034 0.00177 0.00142 2.07032 A75 2.11278 -0.00004 0.00007 0.00122 0.00127 2.11404 A76 2.09988 0.00007 0.00016 0.00019 0.00036 2.10024 A77 2.07053 -0.00003 -0.00023 -0.00141 -0.00163 2.06890 A78 2.11305 -0.00001 0.00044 -0.00229 -0.00185 2.11121 A79 2.10072 -0.00000 -0.00010 0.00097 0.00087 2.10158 A80 2.06940 0.00001 -0.00035 0.00131 0.00095 2.07035 A81 2.11540 -0.00002 0.00020 -0.00042 -0.00020 2.11520 A82 2.09592 0.00001 0.00007 0.00057 0.00063 2.09655 A83 2.07183 0.00000 -0.00026 -0.00017 -0.00044 2.07139 D1 -1.43483 0.00007 0.01934 0.00660 0.02622 -1.40861 D2 -1.62098 0.00005 -0.00192 0.07424 0.07225 -1.54873 D3 1.56433 0.00006 -0.01175 0.10639 0.09460 1.65893 D4 1.96791 0.00002 0.00286 -0.03240 -0.02935 1.93856 D5 -1.19904 0.00003 -0.00475 0.01233 0.00781 -1.19123 D6 -0.01282 0.00001 -0.00287 0.05163 0.04890 0.03607 D7 3.11614 0.00003 -0.01237 0.03414 0.02191 3.13805 D8 -3.13000 0.00000 0.00445 0.00865 0.01308 -3.11692 D9 -0.00103 0.00002 -0.00505 -0.00883 -0.01391 -0.01494 D10 -3.12639 -0.00001 0.01219 -0.03931 -0.02705 3.12974 D11 0.02742 -0.00002 0.00855 -0.02352 -0.01487 0.01254 D12 -0.00950 -0.00000 0.00479 0.00436 0.00909 -0.00041 D13 -3.13888 -0.00001 0.00115 0.02016 0.02127 -3.11761 D14 -3.13697 0.00000 0.00990 0.00809 0.01805 -3.11893 D15 0.00823 -0.00002 0.00091 0.00773 0.00872 0.01694 D16 -1.63927 -0.00003 0.01794 -0.00510 0.01280 -1.62647 D17 -0.00779 0.00001 0.00059 -0.00910 -0.00844 -0.01622 D18 3.13741 -0.00001 -0.00839 -0.00945 -0.01777 3.11964 D19 1.48992 -0.00002 0.00863 -0.02229 -0.01369 1.47623 D20 -3.07688 0.00001 0.00571 0.00334 0.00902 -3.06786 D21 -0.00479 0.00001 0.00354 -0.00184 0.00165 -0.00313 D22 0.06838 -0.00001 -0.00342 0.00295 -0.00043 0.06795 D23 3.14047 -0.00001 -0.00559 -0.00222 -0.00779 3.13268 D24 -1.55404 -0.00000 -0.01044 -0.00806 -0.01849 -1.57253 D25 1.51805 -0.00001 -0.01261 -0.01324 -0.02586 1.49220 D26 -1.53215 -0.00002 0.00800 -0.00870 -0.00048 -1.53263 D27 1.68110 -0.00002 0.01024 -0.00394 0.00649 1.68759 D28 -0.00574 0.00001 -0.00380 -0.00264 -0.00646 -0.01220 D29 3.14043 -0.00000 -0.00339 -0.01199 -0.01539 3.12503 D30 3.06645 0.00000 -0.00590 -0.00702 -0.01288 3.05357 D31 -0.07057 -0.00001 -0.00549 -0.01637 -0.02181 -0.09238 D32 1.46438 0.00008 0.00564 0.02357 0.02960 1.49398 D33 1.16455 -0.00005 -0.00971 -0.05379 -0.06345 1.10110 D34 -1.99656 -0.00009 -0.00910 -0.07417 -0.08323 -2.07979 D35 -0.01576 -0.00002 0.00488 -0.02026 -0.01534 -0.03111 D36 3.13327 -0.00004 -0.00034 0.00064 0.00035 3.13361 D37 -3.13836 0.00002 0.00428 -0.00047 0.00379 -3.13457 D38 0.01067 -0.00000 -0.00094 0.02042 0.01947 0.03015 D39 -3.12284 0.00004 -0.00139 0.00506 0.00372 -3.11912 D40 0.02252 0.00002 -0.00249 -0.00920 -0.01167 0.01085 D41 -0.00001 0.00000 -0.00080 -0.01458 -0.01540 -0.01541 D42 -3.13783 -0.00003 -0.00190 -0.02885 -0.03079 3.11456 D43 -0.01406 -0.00000 0.00007 -0.00660 -0.00651 -0.02057 D44 3.13257 0.00000 0.00302 -0.01674 -0.01371 3.11886 D45 3.13487 -0.00002 -0.00508 0.01399 0.00893 -3.13938 D46 -0.00169 -0.00002 -0.00213 0.00386 0.00173 0.00004 D47 0.00629 0.00001 0.00247 -0.01323 -0.01077 -0.00448 D48 -3.09173 0.00002 0.00354 -0.01639 -0.01287 -3.10460 D49 -3.14042 0.00000 -0.00053 -0.00292 -0.00344 3.13932 D50 0.04474 0.00001 0.00054 -0.00608 -0.00554 0.03920 D51 0.00436 -0.00001 -0.00421 0.01907 0.01485 0.01921 D52 3.13536 -0.00000 -0.00267 0.01861 0.01593 -3.13189 D53 3.10239 -0.00001 -0.00522 0.02182 0.01661 3.11899 D54 -0.04980 -0.00001 -0.00368 0.02136 0.01769 -0.03210 D55 -1.62835 0.00001 0.00704 0.02693 0.03403 -1.59432 D56 1.55829 0.00002 0.00814 0.02390 0.03209 1.59038 D57 -0.00754 0.00000 0.00345 -0.00521 -0.00174 -0.00928 D58 3.13035 0.00003 0.00453 0.00883 0.01335 -3.13949 D59 -3.13871 -0.00000 0.00194 -0.00480 -0.00284 -3.14155 D60 -0.00082 0.00002 0.00303 0.00924 0.01225 0.01143 D61 0.01309 -0.00001 -0.00038 0.00133 0.00100 0.01409 D62 -3.14056 -0.00000 0.00322 -0.01425 -0.01099 3.13164 D63 -3.13299 -0.00000 -0.00078 0.01052 0.00977 -3.12323 D64 -0.00346 0.00000 0.00282 -0.00505 -0.00223 -0.00569 D65 -1.44883 0.00004 0.01075 0.03620 0.04649 -1.40234 D66 1.99247 0.00002 -0.01318 -0.03416 -0.04747 1.94500 D67 -1.16940 -0.00001 -0.01113 -0.02216 -0.03349 -1.20289 D68 -0.02141 -0.00001 0.00154 0.01318 0.01468 -0.00673 D69 3.12099 -0.00003 0.00370 -0.00093 0.00270 3.12369 D70 3.13968 0.00001 -0.00045 0.00163 0.00123 3.14090 D71 -0.00111 -0.00001 0.00171 -0.01248 -0.01076 -0.01186 D72 -3.13298 0.00003 -0.00156 -0.00691 -0.00840 -3.14137 D73 0.01723 0.00001 -0.00246 -0.00381 -0.00625 0.01099 D74 -0.01114 0.00001 0.00044 0.00473 0.00521 -0.00593 D75 3.13908 -0.00001 -0.00047 0.00783 0.00736 -3.13675 D76 3.14053 0.00002 -0.00460 0.03137 0.02677 -3.11589 D77 0.00994 -0.00001 -0.00381 0.01318 0.00932 0.01926 D78 -0.00027 0.00000 -0.00248 0.01750 0.01505 0.01479 D79 -3.13085 -0.00003 -0.00169 -0.00070 -0.00240 -3.13325 D80 -3.09953 0.00004 0.00310 0.01676 0.01991 -3.07962 D81 -0.00639 0.00002 0.00360 -0.00556 -0.00193 -0.00832 D82 0.05324 0.00001 0.00390 -0.00173 0.00219 0.05544 D83 -3.13681 -0.00001 0.00440 -0.02405 -0.01965 3.12673 D84 -1.53555 -0.00002 0.01654 0.03859 0.05497 -1.48058 D85 1.65611 0.00000 0.01604 0.06160 0.07747 1.73358 D86 -0.00584 -0.00002 -0.00144 -0.00222 -0.00366 -0.00950 D87 3.14112 0.00000 0.00085 0.00009 0.00094 -3.14112 D88 3.08733 -0.00004 -0.00096 -0.02455 -0.02554 3.06179 D89 -0.04889 -0.00002 0.00134 -0.02224 -0.02094 -0.06983 D90 1.46446 0.00009 0.01541 0.00139 0.01661 1.48107 D91 1.14123 0.00001 -0.01109 -0.03829 -0.04941 1.09182 D92 -2.02972 -0.00002 -0.01517 -0.04974 -0.06498 -2.09470 D93 -0.02277 -0.00003 -0.00195 0.01296 0.01095 -0.01182 D94 3.12516 -0.00003 -0.00234 0.00178 -0.00066 3.12450 D95 -3.13575 0.00001 0.00203 0.02424 0.02629 -3.10946 D96 0.01217 -0.00000 0.00164 0.01305 0.01468 0.02685 D97 -3.11212 0.00003 0.00411 -0.00773 -0.00367 -3.11579 D98 0.02927 0.00001 0.00451 -0.00756 -0.00309 0.02618 D99 0.00129 -0.00000 0.00022 -0.01857 -0.01833 -0.01704 D100 -3.14051 -0.00003 0.00062 -0.01840 -0.01775 3.12493 D101 -0.01703 0.00001 -0.00209 -0.00348 -0.00559 -0.02262 D102 3.13124 0.00000 -0.00150 -0.00478 -0.00626 3.12499 D103 3.13081 0.00000 -0.00247 -0.01452 -0.01704 3.11377 D104 -0.00410 -0.00000 -0.00189 -0.01582 -0.01771 -0.02181 D105 -3.09149 -0.00001 -0.00889 0.03013 0.02134 -3.07015 D106 0.00783 -0.00001 0.00061 -0.00101 -0.00038 0.00746 D107 0.04331 -0.00000 -0.00949 0.03146 0.02202 0.06533 D108 -3.14056 -0.00001 0.00001 0.00032 0.00031 -3.14025 D109 3.10494 0.00001 0.01081 -0.03559 -0.02476 3.08018 D110 -0.04453 0.00002 0.00933 -0.04168 -0.03234 -0.07687 D111 0.00562 0.00001 0.00125 -0.00452 -0.00326 0.00236 D112 3.13934 0.00002 -0.00023 -0.01060 -0.01084 3.12850 D113 -0.01025 -0.00000 -0.00169 0.01468 0.01299 0.00274 D114 3.13155 0.00002 -0.00208 0.01452 0.01242 -3.13922 D115 3.13909 -0.00001 -0.00023 0.02067 0.02046 -3.12364 D116 -0.00230 0.00001 -0.00062 0.02051 0.01989 0.01759 D117 0.01485 0.00000 -0.00054 0.00254 0.00195 0.01680 D118 -3.13525 0.00002 0.00035 -0.00051 -0.00016 -3.13541 D119 -3.13202 -0.00002 -0.00279 0.00027 -0.00256 -3.13459 D120 0.00107 0.00000 -0.00190 -0.00278 -0.00468 -0.00361 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.327568 0.001800 NO RMS Displacement 0.089083 0.001200 NO Predicted change in Energy=-1.949749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.568101 -2.270881 -0.549183 2 16 0 4.341370 -1.455913 1.404476 3 6 0 3.777366 0.172494 0.971927 4 6 0 2.467280 0.573920 1.241729 5 9 0 1.623806 -0.250949 1.870228 6 6 0 2.026347 1.840794 0.910574 7 9 0 0.771363 2.188595 1.212265 8 6 0 2.866787 2.751454 0.279474 9 16 0 2.350631 4.419318 -0.053201 10 16 0 1.417752 4.212213 -1.942630 11 6 0 -0.233417 3.732323 -1.484628 12 6 0 -1.058961 4.580545 -0.746666 13 9 0 -0.604664 5.770977 -0.335183 14 6 0 -2.346344 4.205978 -0.400905 15 6 0 -2.871562 2.976017 -0.799714 16 6 0 -2.055287 2.140057 -1.563578 17 6 0 -0.761468 2.507329 -1.894858 18 9 0 -0.030063 1.665292 -2.630591 19 9 0 -2.508391 0.951685 -1.985149 20 9 0 -3.082199 5.051087 0.330646 21 6 0 4.172413 2.348062 -0.006462 22 6 0 4.619814 1.085836 0.341145 23 9 0 5.877042 0.741570 0.035103 24 9 0 5.019678 3.176393 -0.629842 25 16 0 -4.545005 2.527894 -0.398249 26 16 0 -4.272736 1.521498 1.455002 27 6 0 -3.743363 -0.081121 0.902860 28 6 0 -2.434399 -0.507268 1.131807 29 9 0 -1.559290 0.283782 1.761039 30 6 0 -2.013353 -1.762579 0.725692 31 9 0 -0.756992 -2.135500 0.995118 32 6 0 -2.872070 -2.632093 0.056524 33 16 0 -2.355478 -4.273339 -0.378304 34 16 0 -1.362642 -3.928596 -2.218290 35 6 0 0.274696 -3.470272 -1.692816 36 6 0 1.104235 -4.342947 -0.983618 37 9 0 0.672441 -5.569131 -0.663156 38 6 0 2.379998 -3.968009 -0.604817 39 6 0 2.895674 -2.713350 -0.940423 40 6 0 2.075804 -1.848534 -1.662959 41 6 0 0.790683 -2.219798 -2.033694 42 9 0 0.049775 -1.350015 -2.728843 43 9 0 2.512756 -0.628542 -1.998532 44 9 0 3.123093 -4.838071 0.089756 45 6 0 -4.178161 -2.201055 -0.183918 46 6 0 -4.606251 -0.954752 0.240011 47 9 0 -5.870637 -0.590669 -0.008613 48 9 0 -5.046899 -2.994571 -0.822088 49 17 0 2.972025 2.523246 4.128022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.128936 0.000000 3 C 2.984815 1.776769 0.000000 4 C 3.964052 2.767476 1.396518 0.000000 5 F 4.313068 3.008990 2.371513 1.336738 0.000000 6 C 5.049483 4.058516 2.419310 1.381686 2.336315 7 F 6.115950 5.105324 3.627462 2.341832 2.666637 8 C 5.367028 4.598039 2.821290 2.413958 3.618000 9 S 7.065545 6.372300 4.595865 4.059253 5.102867 10 S 7.341451 7.202660 5.511964 4.947608 5.873684 11 C 7.743907 7.496225 5.898595 4.970140 5.529086 12 C 8.868194 8.380323 6.765688 5.695712 6.114631 13 F 9.564244 8.928471 7.228674 6.239623 6.789220 14 C 9.475296 8.946616 7.460126 6.249885 6.386262 15 C 9.107211 8.747963 7.430121 6.200064 6.144122 16 C 8.022134 7.915653 6.657321 5.547625 5.571684 17 C 7.283299 7.254782 5.854138 4.899088 5.241518 18 F 6.400689 6.718118 5.450054 4.735258 5.163781 19 F 7.907191 8.012822 6.990149 5.942453 5.778003 20 F 10.626025 9.929932 8.441892 7.188311 7.254542 21 C 4.667521 4.060729 2.417933 2.759174 4.095391 22 C 3.473170 2.769241 1.393484 2.388831 3.619552 23 F 3.336102 3.010382 2.368570 3.620846 4.737383 24 F 5.466555 5.104587 3.623867 4.097606 5.434057 25 S 10.300472 9.903949 8.757120 7.461882 7.135979 26 S 9.826459 9.114294 8.176633 6.809641 6.171158 27 C 8.716876 8.216118 7.525322 6.254279 5.456294 28 C 7.414248 6.847286 6.250893 5.020708 4.132795 29 F 7.029108 6.162100 5.395831 4.070274 3.229545 30 C 6.723036 6.398226 6.110447 5.079526 4.101696 31 F 5.546153 5.159721 5.088004 4.218733 3.159993 32 C 7.473520 7.431964 7.274522 6.339707 5.401136 33 S 7.209368 7.480907 7.694175 7.027049 6.088532 34 S 6.380255 7.195440 7.308632 6.849283 6.257791 35 C 4.602147 5.494424 5.713081 5.456598 4.987927 36 C 4.059626 4.951465 5.599910 5.566475 5.015859 37 F 5.105645 5.886825 6.729065 6.677358 5.967092 38 C 2.769681 3.767607 4.645699 4.903719 4.529261 39 C 1.773658 3.028158 3.572472 3.968809 3.947255 40 C 2.762321 3.833550 3.731285 3.802466 3.903843 41 C 4.058974 5.001191 4.865911 4.619982 4.450963 42 F 5.100410 5.959306 5.468881 5.031033 4.983671 43 F 3.003720 3.950802 3.326338 3.456482 3.987495 44 F 3.014425 3.827751 5.129528 5.571963 5.143892 45 C 8.754164 8.698312 8.382131 7.341310 6.456411 46 C 9.301815 9.036984 8.490667 7.305828 6.478161 47 F 10.586906 10.345558 9.727685 8.511198 7.733831 48 F 9.646057 9.770601 9.545493 8.570668 7.698982 49 Cl 6.885301 5.012636 4.016908 3.519280 3.822498 6 7 8 9 10 6 C 0.000000 7 F 1.336774 0.000000 8 C 1.390657 2.361717 0.000000 9 S 2.771788 3.011912 1.777318 0.000000 10 S 3.759626 3.803447 3.028410 2.117332 0.000000 11 C 3.797552 3.265870 3.699381 3.032861 1.779443 12 C 4.446549 3.592899 4.450846 3.483132 2.774906 13 F 4.890855 4.137814 4.641798 3.261942 3.017250 14 C 5.141449 4.048734 5.454841 4.714657 4.067600 15 C 5.310680 4.235445 5.843263 5.469159 4.607890 16 C 4.782334 3.962021 5.291262 5.185401 4.061959 17 C 4.010814 3.479278 4.236927 4.090546 2.767293 18 F 4.098715 3.960261 4.247348 4.460415 3.009363 19 F 5.453400 4.744490 6.104115 6.274312 5.103670 20 F 6.061315 4.880682 6.378194 5.482893 5.110876 21 C 2.388279 3.616333 1.396118 2.758836 3.848631 22 C 2.760486 4.097011 2.418924 4.051765 5.024248 23 F 4.099097 5.435765 3.627807 5.095998 5.986823 24 F 3.621704 4.734689 2.375367 3.000198 3.971172 25 S 6.735561 5.565308 7.446069 7.158655 6.385649 26 S 6.330624 5.093808 7.339445 7.385190 7.153007 27 C 6.081395 5.062618 7.218461 7.635756 7.291546 28 C 5.045849 4.189399 6.280789 6.969362 6.823835 29 F 4.000546 3.059642 5.279640 5.973408 6.165428 30 C 5.416424 4.858309 6.662684 7.607028 7.388542 31 F 4.854384 4.591386 6.125867 7.329525 7.324844 32 C 6.688094 6.152185 7.871897 8.775593 8.321281 33 S 7.631790 7.352798 8.777951 9.890168 9.417482 34 S 7.386535 7.330942 8.291560 9.389551 8.606936 35 C 6.168739 6.380356 7.022730 8.321266 7.771072 36 C 6.532757 6.898822 7.418391 8.899240 8.614451 37 F 7.695237 7.981811 8.656549 10.146796 9.892787 38 C 6.013624 6.617648 6.794859 8.405497 8.344561 39 C 4.992208 5.759846 5.599381 7.208271 7.152069 40 C 4.498517 5.125123 5.055550 6.477099 6.102778 41 C 5.165654 5.474537 5.862960 7.101665 6.463147 42 F 5.228141 5.345539 5.814428 6.763002 5.781685 43 F 3.846701 4.612800 4.091335 5.412161 4.963373 44 F 6.817905 7.494310 7.596221 9.290660 9.431140 45 C 7.485343 6.761371 8.623999 9.299007 8.691220 46 C 7.228837 6.304336 8.341692 8.795727 8.231043 47 F 8.313800 7.302809 9.359239 9.627628 8.940286 48 F 8.741491 8.053320 9.841578 10.501446 9.746028 49 Cl 3.422283 3.668316 3.856744 4.632909 6.490084 11 12 13 14 15 11 C 0.000000 12 C 1.394845 0.000000 13 F 2.369632 1.338967 0.000000 14 C 2.421418 1.384632 2.342433 0.000000 15 C 2.828589 2.421331 3.628555 1.395602 0.000000 16 C 2.420900 2.759709 4.098395 2.388421 1.395931 17 C 1.395613 2.388529 3.620576 2.762088 2.423118 18 F 2.372172 3.620291 4.738746 4.097773 3.625497 19 F 3.627392 4.099184 5.438027 3.623052 2.373830 20 F 3.626282 2.339979 2.664536 1.338230 2.372340 21 C 4.848968 5.735779 5.885989 6.789818 7.116260 22 C 5.821614 6.756095 7.050045 7.668982 7.809933 23 F 6.970788 7.965992 8.212463 8.933997 9.067951 24 F 5.351142 6.239803 6.200961 7.441152 7.895611 25 S 4.606589 4.060452 5.103709 2.765878 1.778314 26 S 5.463083 4.953127 5.892164 3.789698 3.026989 27 C 5.706328 5.626551 6.755089 4.693685 3.606229 28 C 5.446484 5.595206 6.701966 4.956979 4.006889 29 F 4.917797 5.000108 5.951030 4.547205 3.940512 30 C 6.184467 6.581331 7.737203 6.083072 5.051502 31 F 6.391762 6.944801 8.019058 6.685003 5.815534 32 C 7.059988 7.480283 8.712413 6.873488 5.673098 33 S 8.355700 8.955887 10.195856 8.479351 7.279910 34 S 7.778373 8.640798 9.909709 8.392964 7.208528 35 C 7.223496 8.215199 9.381744 8.213629 7.228500 36 C 8.200629 9.185003 10.277755 9.237433 8.331147 37 F 9.381495 10.296633 11.416506 10.233992 9.251928 38 C 8.179188 9.215440 10.189639 9.444255 8.708408 39 C 7.185685 8.299252 9.197960 8.697524 8.102450 40 C 6.042373 7.211061 8.185649 7.602979 6.964044 41 C 6.064487 7.163958 8.287606 7.334680 6.475434 42 F 5.240079 6.350580 7.540983 6.483035 5.565097 43 F 5.179064 6.438860 7.310190 7.038170 6.589453 44 F 9.337906 10.339221 11.252938 10.580657 9.888731 45 C 7.242777 7.485732 8.737622 6.667286 5.374800 46 C 6.638128 6.648031 7.847228 5.670193 4.420534 47 F 7.255697 7.102000 8.264845 5.965095 4.726684 48 F 8.298173 8.561058 9.838971 7.701837 6.354566 49 Cl 6.575604 6.651609 6.577283 7.185250 7.657355 16 17 18 19 20 16 C 0.000000 17 C 1.385136 0.000000 18 F 2.337830 1.336145 0.000000 19 F 1.339870 2.340923 2.658560 0.000000 20 F 3.621703 4.099922 5.435813 4.743127 0.000000 21 C 6.422782 5.285319 5.001303 7.106210 7.749154 22 C 7.021134 5.998213 5.548724 7.499397 8.662813 23 F 8.211783 7.135298 6.546226 8.627923 9.946219 24 F 7.211171 5.955633 5.637935 7.966054 8.371226 25 S 2.776168 4.068834 5.110003 3.024976 3.006258 26 S 3.796252 4.952013 5.891776 3.907971 3.890958 27 C 3.723782 4.839318 5.415148 3.306424 5.206162 28 C 3.796993 4.587722 4.965530 3.442301 5.653035 29 F 3.839902 4.352730 4.851135 3.921837 5.205042 30 C 4.524718 5.163972 5.191181 3.867938 6.908295 31 F 5.149066 5.468807 5.302849 4.634663 7.582555 32 C 5.105417 5.888650 5.810775 4.140550 7.690940 33 S 6.528907 7.128693 6.763703 5.468657 9.379533 34 S 6.143041 6.472029 5.765183 5.018391 9.491505 35 C 6.076291 6.070105 5.229370 5.233043 9.379590 36 C 7.235210 7.158037 6.332305 6.487470 10.368288 37 F 8.226958 8.294721 7.530019 7.374714 11.308139 38 C 7.609168 7.311842 6.453389 7.071426 10.585593 39 C 6.961026 6.445240 5.530741 6.612704 9.881146 40 C 5.743226 5.203599 4.209271 5.381439 8.842185 41 C 5.227704 4.977367 4.015449 4.576523 8.570595 42 F 4.239072 4.028989 3.017964 3.520671 7.755246 43 F 5.359229 4.534863 3.482398 5.263954 8.305828 44 F 8.845529 8.543033 7.722460 8.339072 11.677290 45 C 5.025465 6.063826 6.175885 3.996540 7.352514 46 C 4.397522 5.596966 6.003872 3.603728 6.196859 47 F 4.942841 6.265710 6.787962 4.194073 6.302372 48 F 5.988652 7.055966 7.081924 4.834218 8.361905 49 Cl 7.603618 7.086206 7.444962 8.359164 7.580480 21 22 23 24 25 21 C 0.000000 22 C 1.383551 0.000000 23 F 2.342713 1.338955 0.000000 24 F 1.338877 2.339473 2.665630 0.000000 25 S 8.728071 9.306995 10.582902 9.589439 0.000000 26 S 8.610438 8.972621 10.278249 9.666138 2.126383 27 C 8.329905 8.462863 9.694432 9.473725 3.023652 28 C 7.286874 7.274961 8.475990 8.499178 4.000992 29 F 6.343322 6.390675 7.647709 7.574056 4.314285 30 C 7.463050 7.229125 8.306985 8.700255 5.106923 31 F 6.738289 6.301963 7.294489 8.014152 6.167476 32 C 8.627320 8.368532 9.377047 9.822896 5.443437 33 S 9.305621 8.825705 9.648554 10.485929 7.145012 34 S 8.655949 8.214927 8.905125 9.681841 7.424706 35 C 7.203402 6.616281 7.218836 8.235467 7.802783 36 C 7.425507 6.601968 7.047680 8.485065 8.914316 37 F 8.681187 7.802497 8.209774 9.766461 9.636065 38 C 6.592688 5.608295 5.900758 7.616496 9.497110 39 C 5.302852 4.364504 4.666549 6.268726 9.117472 40 C 4.975055 4.370235 4.903210 5.914695 8.036649 41 C 6.034162 5.588320 6.238643 6.998148 7.326994 42 F 6.171165 6.020254 6.780204 7.042309 6.448400 43 F 3.947528 3.585091 4.163088 4.757678 7.895314 44 F 7.262977 6.115230 6.222509 8.267193 10.644027 45 C 9.510943 9.406578 10.479222 10.663772 4.747997 46 C 9.382659 9.449578 10.621626 10.511019 3.541180 47 F 10.464177 10.629326 11.823059 11.540176 3.410947 48 F 10.686659 10.556902 11.576960 11.809052 5.561399 49 Cl 4.308779 4.372848 5.325925 5.220800 8.774559 26 27 28 29 30 26 S 0.000000 27 C 1.775805 0.000000 28 C 2.756778 1.395495 0.000000 29 F 2.998064 2.374826 1.336977 0.000000 30 C 4.052390 2.419014 1.384925 2.337886 0.000000 31 F 5.093681 3.625934 2.341692 2.661437 1.337947 32 C 4.601079 2.825402 2.421296 3.623685 1.393282 33 S 6.373148 4.598076 4.058320 5.096867 2.764014 34 S 7.187854 5.496588 4.906863 5.798091 3.712423 35 C 7.450212 5.862481 4.908879 5.420843 3.741732 36 C 8.321682 6.724669 5.631109 6.002844 4.393107 37 F 8.900471 7.215954 6.204580 6.716691 4.861299 38 C 8.867717 7.407870 6.178270 6.260431 5.092711 39 C 8.663607 7.375848 6.129487 6.010607 5.270526 40 C 7.834715 6.600749 5.472810 5.429958 4.736480 41 C 7.197674 5.809894 4.832631 5.117645 3.960540 42 F 6.665902 5.402523 4.667544 5.041569 4.044813 43 F 7.911540 6.917859 5.855602 5.616784 5.403063 44 F 9.849177 8.392731 7.122320 7.138016 6.020476 45 C 4.068464 2.421622 2.764191 4.100701 2.388733 46 C 2.778354 1.395413 2.390081 3.623736 2.758912 47 F 3.026005 2.369751 3.621498 4.741734 4.097709 48 F 5.116575 3.628063 4.102382 5.439076 3.621578 49 Cl 7.786854 7.891821 6.884093 5.581275 7.402576 31 32 33 34 35 31 F 0.000000 32 C 2.366667 0.000000 33 S 3.001965 1.774720 0.000000 34 S 3.729342 3.022263 2.118990 0.000000 35 C 3.173481 3.696602 3.048060 1.779624 0.000000 36 C 3.500340 4.451956 3.512956 2.789549 1.397375 37 F 4.072220 4.659151 3.305830 3.041605 2.371415 38 C 3.969709 5.459511 4.750712 4.075808 2.421524 39 C 4.173991 5.853834 5.506735 4.609015 2.829938 40 C 3.895184 5.296418 5.212128 4.056841 2.423822 41 C 3.402368 4.237306 4.105566 2.755155 1.395036 42 F 3.890468 4.235466 4.456018 2.984068 2.370534 43 F 4.682319 6.101952 6.293598 5.094836 3.630124 44 F 4.814419 6.388224 5.527453 5.126016 3.627919 45 C 3.619228 1.396238 2.766644 3.879461 4.869869 46 C 4.096480 2.419613 4.057254 5.040634 5.821281 47 F 5.435379 3.628094 5.104417 6.028802 6.992408 48 F 4.737461 2.373442 3.012629 4.049140 5.413301 49 Cl 6.739776 8.792500 9.740782 10.034505 8.779521 36 37 38 39 40 36 C 0.000000 37 F 1.338906 0.000000 38 C 1.382621 2.341527 0.000000 39 C 2.422129 3.629756 1.397399 0.000000 40 C 2.761801 4.100229 2.388383 1.393610 0.000000 41 C 2.389296 3.620827 2.761133 2.422771 1.388098 42 F 3.621510 4.738746 4.098209 3.627156 2.342952 43 F 4.100096 5.438695 3.621064 2.369102 1.338625 44 F 2.339458 2.665899 1.338517 2.372220 3.620242 45 C 5.755947 5.924690 6.805052 7.132593 6.436141 46 C 6.751799 7.069144 7.655138 7.795189 7.004999 47 F 7.979916 8.247750 8.935036 9.067648 8.213709 48 F 6.299258 6.274111 7.493570 7.948430 7.263151 49 Cl 8.761399 9.681428 8.055225 7.288135 7.311028 41 42 43 44 45 41 C 0.000000 42 F 1.337422 0.000000 43 F 2.344966 2.668361 0.000000 44 F 4.099332 5.436571 4.738522 0.000000 45 C 5.302022 5.007629 7.108726 7.767693 0.000000 46 C 5.991409 5.536146 7.469789 8.651329 1.384286 47 F 7.150399 6.559538 8.616408 9.946722 2.342766 48 F 6.012123 5.684748 8.008151 8.424886 1.338519 49 Cl 8.075981 8.399899 6.905024 8.397583 9.593591 46 47 48 49 46 C 0.000000 47 F 1.339045 0.000000 48 F 2.341598 2.668151 0.000000 49 Cl 9.200184 10.246994 10.920303 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.900268 3.234479 -0.468458 2 16 0 -3.984733 2.242450 1.413325 3 6 0 -3.674224 0.578219 0.874040 4 6 0 -2.480561 -0.070510 1.197432 5 9 0 -1.564648 0.538947 1.956731 6 6 0 -2.237341 -1.366056 0.783354 7 9 0 -1.091261 -1.954829 1.139459 8 6 0 -3.164804 -2.059998 0.013818 9 16 0 -2.916568 -3.762164 -0.433249 10 16 0 -1.804049 -3.578455 -2.225356 11 6 0 -0.140208 -3.438336 -1.610198 12 6 0 0.461125 -4.475228 -0.896863 13 9 0 -0.224526 -5.593761 -0.629284 14 6 0 1.759426 -4.364698 -0.428458 15 6 0 2.520392 -3.221048 -0.674831 16 6 0 1.928260 -2.195820 -1.414367 17 6 0 0.623660 -2.299174 -1.868172 18 9 0 0.113462 -1.285335 -2.573233 19 9 0 2.613248 -1.078310 -1.692239 20 9 0 2.273821 -5.382019 0.272482 21 6 0 -4.352374 -1.408882 -0.325105 22 6 0 -4.604146 -0.118021 0.104433 23 9 0 -5.752664 0.468025 -0.256476 24 9 0 -5.273040 -2.021456 -1.079903 25 16 0 4.205460 -3.111661 -0.117177 26 16 0 3.952978 -2.220293 1.796777 27 6 0 3.756130 -0.510835 1.358045 28 6 0 2.525217 0.123088 1.532405 29 9 0 1.476643 -0.545524 2.023279 30 6 0 2.362500 1.461173 1.214495 31 9 0 1.170606 2.030343 1.427884 32 6 0 3.411888 2.212784 0.689993 33 16 0 3.224204 3.948708 0.372230 34 16 0 2.347728 3.931224 -1.556915 35 6 0 0.617165 3.733176 -1.192239 36 6 0 -0.107493 4.682034 -0.466155 37 9 0 0.499701 5.782635 -0.005002 38 6 0 -1.456343 4.512622 -0.214072 39 6 0 -2.149459 3.400252 -0.698784 40 6 0 -1.431800 2.461870 -1.438076 41 6 0 -0.075088 2.625378 -1.681825 42 9 0 0.561885 1.694092 -2.399927 43 9 0 -2.041700 1.369440 -1.914034 44 9 0 -2.095364 5.444617 0.503329 45 6 0 4.640122 1.575472 0.503565 46 6 0 4.809779 0.243577 0.840491 47 9 0 6.009293 -0.319977 0.649140 48 9 0 5.683631 2.248337 0.003590 49 17 0 -3.557575 -2.117167 3.850084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0519699 0.0484957 0.0308316 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9788.8212851198 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9788.6455518498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.01D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.69D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.976164 0.000361 0.001941 -0.217025 Ang= 25.07 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 83350323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 5248. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 5263 5205. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 5248. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 5268 5191. Error on total polarization charges = 0.03218 SCF Done: E(RB3LYP) = -6158.91660804 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001332871 -0.000951168 0.001398254 2 16 -0.000798745 0.000171566 -0.001764124 3 6 -0.002847687 -0.000381633 0.000558608 4 6 0.002903759 -0.002272476 0.002348189 5 9 -0.000474800 -0.001364263 -0.000177447 6 6 -0.001379161 0.002484682 -0.000436078 7 9 -0.000917072 -0.000435667 0.000116196 8 6 0.002816444 0.002448075 -0.001962077 9 16 -0.000582752 -0.000917391 0.000845656 10 16 -0.000359062 -0.000527737 -0.001441225 11 6 0.000525633 0.000644835 -0.000430055 12 6 -0.000761660 -0.000639816 0.001819968 13 9 -0.000216923 0.000075348 -0.000537458 14 6 0.001042073 0.000593303 0.000504842 15 6 -0.001059007 0.000375849 -0.000117330 16 6 -0.001745756 -0.000545153 0.000958784 17 6 0.000115614 0.001622211 -0.000163661 18 9 0.001797358 -0.000817674 -0.000144684 19 9 -0.000232959 0.000120151 0.000382847 20 9 -0.000000105 -0.000125741 -0.000178615 21 6 -0.000105957 -0.001275435 0.000174293 22 6 -0.000302353 0.001703247 -0.000896756 23 9 0.001028144 0.000015884 0.000239846 24 9 0.000263519 0.000690656 0.000042428 25 16 0.000621673 -0.001180825 -0.000414005 26 16 -0.000462456 0.001117224 -0.000123190 27 6 0.000625051 0.000797161 -0.000662794 28 6 0.000272612 -0.000051804 0.000523315 29 9 -0.000600668 0.000607718 0.000141406 30 6 0.000447954 -0.000588830 0.001026666 31 9 0.000818015 0.000286532 -0.000434344 32 6 -0.001180564 -0.000403184 0.000378166 33 16 0.000873581 -0.000608415 -0.000668450 34 16 0.000517095 -0.001018963 -0.000955284 35 6 0.000408318 -0.000156273 -0.000123006 36 6 -0.001068304 0.000143844 -0.000830666 37 9 -0.000600312 0.000239175 0.000539650 38 6 0.000541524 0.000188088 0.000641009 39 6 0.000074642 -0.001635211 -0.000160330 40 6 -0.001155486 0.000537912 0.000456111 41 6 0.000719929 -0.000061822 0.000555344 42 9 -0.000691546 0.000648102 0.000302805 43 9 -0.000139682 0.000116636 -0.000911636 44 9 -0.000025621 0.000063516 -0.000502939 45 6 -0.000259246 -0.000175141 -0.000110905 46 6 -0.000633046 0.000009162 -0.000361514 47 9 0.000466643 0.000019051 0.000099706 48 9 0.000282865 0.000265555 0.000139787 49 17 0.000105615 0.000149140 0.000314695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903759 RMS 0.000913272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685282 RMS 0.000740395 Search for a local minimum. Step number 37 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 DE= 6.79D-04 DEPred=-1.95D-05 R=-3.48D+01 Trust test=-3.48D+01 RLast= 2.84D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00158 0.00481 0.00597 0.00808 Eigenvalues --- 0.00954 0.01450 0.01542 0.01613 0.01707 Eigenvalues --- 0.01782 0.01853 0.01964 0.02002 0.02101 Eigenvalues --- 0.02116 0.02155 0.02224 0.02254 0.02280 Eigenvalues --- 0.02301 0.02337 0.02342 0.02350 0.02359 Eigenvalues --- 0.02397 0.02403 0.02416 0.02422 0.02449 Eigenvalues --- 0.02455 0.02465 0.02523 0.02537 0.02559 Eigenvalues --- 0.02635 0.02719 0.02892 0.02964 0.03102 Eigenvalues --- 0.03467 0.03842 0.04600 0.05419 0.08899 Eigenvalues --- 0.09583 0.11365 0.12618 0.13268 0.17147 Eigenvalues --- 0.17984 0.20014 0.21604 0.22406 0.23454 Eigenvalues --- 0.23794 0.24366 0.24790 0.24837 0.24863 Eigenvalues --- 0.24944 0.24971 0.24973 0.24988 0.24992 Eigenvalues --- 0.24995 0.24995 0.24997 0.24998 0.25002 Eigenvalues --- 0.25003 0.25007 0.25013 0.25028 0.25045 Eigenvalues --- 0.25055 0.25065 0.25118 0.25151 0.25306 Eigenvalues --- 0.25447 0.25729 0.25788 0.26142 0.26261 Eigenvalues --- 0.27117 0.27290 0.27776 0.28023 0.28522 Eigenvalues --- 0.28686 0.29134 0.29246 0.29477 0.29827 Eigenvalues --- 0.30118 0.30302 0.31154 0.31822 0.33024 Eigenvalues --- 0.38054 0.42915 0.43558 0.44060 0.44603 Eigenvalues --- 0.44757 0.45135 0.45317 0.45968 0.46864 Eigenvalues --- 0.47649 0.48082 0.48170 0.48676 0.49069 Eigenvalues --- 0.49269 0.49587 0.49784 0.50114 0.50440 Eigenvalues --- 0.50785 0.51205 0.52439 0.52516 0.53336 Eigenvalues --- 0.53899 0.54036 0.54682 0.54895 0.55382 Eigenvalues --- 0.55734 0.56497 0.56530 0.56861 0.56942 Eigenvalues --- 0.57020 0.58134 0.58283 0.59667 0.59859 Eigenvalues --- 0.63229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 RFO step: Lambda=-1.19095992D-03. DidBck=T Rises=T En-DIIS coefs: 0.24293 0.75707 0.00000 Iteration 1 RMS(Cart)= 0.07784405 RMS(Int)= 0.00089493 Iteration 2 RMS(Cart)= 0.00161676 RMS(Int)= 0.00002147 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02311 -0.00034 -0.00841 -0.00094 -0.00934 4.01376 R2 3.35173 0.00087 0.00549 0.00101 0.00650 3.35823 R3 3.35761 0.00076 0.00075 0.00010 0.00085 3.35846 R4 2.63904 -0.00181 -0.00399 -0.00092 -0.00490 2.63414 R5 2.63330 0.00225 0.00369 0.00132 0.00500 2.63831 R6 2.52607 0.00106 0.00120 0.00063 0.00184 2.52791 R7 2.61101 0.00336 0.00553 0.00185 0.00740 2.61841 R8 2.52614 0.00077 0.00137 0.00010 0.00147 2.52760 R9 2.62796 0.00226 0.00378 0.00152 0.00531 2.63327 R10 6.46718 0.00036 0.04271 -0.01076 0.03195 6.49912 R11 3.35864 -0.00042 -0.00171 -0.00104 -0.00275 3.35590 R12 2.63828 0.00000 0.00048 -0.00015 0.00033 2.63861 R13 4.00118 0.00048 0.00655 0.00141 0.00796 4.00913 R14 3.36266 -0.00001 -0.00124 -0.00022 -0.00145 3.36121 R15 2.63587 0.00088 0.00111 0.00074 0.00184 2.63772 R16 2.63733 -0.00061 -0.00075 -0.00068 -0.00143 2.63590 R17 2.53028 -0.00017 -0.00037 -0.00009 -0.00046 2.52982 R18 2.61658 -0.00030 -0.00068 -0.00025 -0.00094 2.61563 R19 2.63731 0.00063 0.00122 0.00079 0.00200 2.63930 R20 2.52889 -0.00018 -0.00029 0.00016 -0.00013 2.52876 R21 2.63793 -0.00055 -0.00092 -0.00035 -0.00126 2.63667 R22 3.36053 -0.00066 -0.00143 -0.00096 -0.00238 3.35814 R23 2.61753 0.00175 0.00217 0.00073 0.00291 2.62044 R24 2.53199 -0.00015 -0.00109 0.00005 -0.00104 2.53094 R25 2.52495 0.00158 0.00251 0.00085 0.00336 2.52831 R26 2.61453 0.00012 -0.00081 0.00007 -0.00076 2.61377 R27 2.53011 0.00057 0.00096 0.00038 0.00134 2.53145 R28 2.53026 0.00091 0.00163 0.00071 0.00234 2.53260 R29 4.01828 -0.00090 -0.00557 -0.00124 -0.00681 4.01147 R30 3.35578 0.00069 0.00369 0.00062 0.00431 3.36010 R31 2.63710 0.00027 0.00004 0.00002 0.00007 2.63717 R32 2.63695 0.00023 0.00042 0.00043 0.00085 2.63779 R33 2.52652 0.00003 0.00025 0.00002 0.00027 2.52679 R34 2.61713 0.00165 0.00268 0.00082 0.00351 2.62064 R35 2.52835 0.00060 0.00088 -0.00012 0.00076 2.52912 R36 2.63292 0.00194 0.00286 0.00099 0.00385 2.63678 R37 3.35373 0.00148 0.00367 0.00117 0.00484 3.35857 R38 2.63851 0.00016 0.00025 0.00024 0.00049 2.63900 R39 4.00431 0.00007 0.00346 0.00096 0.00441 4.00872 R40 3.36300 -0.00088 -0.00175 -0.00106 -0.00281 3.36019 R41 2.64066 -0.00110 -0.00230 -0.00044 -0.00275 2.63791 R42 2.63624 -0.00032 0.00023 -0.00013 0.00009 2.63633 R43 2.53017 0.00010 -0.00013 0.00007 -0.00006 2.53011 R44 2.61278 0.00057 0.00197 0.00005 0.00201 2.61479 R45 2.64070 -0.00007 -0.00129 0.00005 -0.00124 2.63946 R46 2.52943 -0.00032 -0.00062 0.00008 -0.00054 2.52889 R47 2.63354 0.00136 0.00246 0.00070 0.00317 2.63671 R48 2.62313 -0.00066 -0.00166 -0.00020 -0.00185 2.62127 R49 2.52963 0.00029 0.00037 0.00045 0.00082 2.53045 R50 2.52736 0.00065 0.00062 0.00045 0.00106 2.52842 R51 2.61592 0.00016 -0.00018 -0.00027 -0.00046 2.61546 R52 2.52944 -0.00041 -0.00060 0.00001 -0.00060 2.52884 R53 2.53043 -0.00045 -0.00046 0.00007 -0.00039 2.53004 A1 1.76960 -0.00119 -0.00044 -0.00032 -0.00069 1.76891 A2 1.73275 0.00469 0.02504 0.00761 0.03267 1.76542 A3 2.11087 -0.00113 -0.00553 -0.00091 -0.00643 2.10444 A4 2.11648 0.00094 0.00477 0.00123 0.00594 2.12241 A5 2.05578 0.00019 0.00060 -0.00026 0.00033 2.05611 A6 2.10064 -0.00059 0.00014 -0.00031 -0.00021 2.10043 A7 2.11371 -0.00035 -0.00090 -0.00011 -0.00104 2.11267 A8 2.06817 0.00096 0.00121 0.00068 0.00185 2.07003 A9 2.07610 -0.00070 -0.00435 -0.00078 -0.00512 2.07097 A10 2.11336 -0.00007 0.00051 0.00023 0.00073 2.11409 A11 1.43975 0.00033 0.02213 0.00492 0.02706 1.46681 A12 2.09372 0.00077 0.00385 0.00055 0.00441 2.09812 A13 1.56616 -0.00000 -0.00791 -0.00400 -0.01191 1.55425 A14 1.70023 -0.00010 -0.00860 -0.00241 -0.01101 1.68922 A15 2.12228 -0.00105 -0.00683 -0.00195 -0.00873 2.11355 A16 2.05885 -0.00036 -0.00152 -0.00049 -0.00202 2.05684 A17 2.09948 0.00141 0.00868 0.00251 0.01114 2.11063 A18 1.77542 -0.00089 -0.00029 0.00025 -0.00005 1.77536 A19 1.77780 -0.00111 -0.00756 -0.00108 -0.00865 1.76915 A20 2.11924 0.00135 0.00389 0.00205 0.00589 2.12513 A21 2.10848 -0.00120 -0.00395 -0.00194 -0.00582 2.10266 A22 2.05482 -0.00015 0.00043 -0.00008 0.00034 2.05516 A23 2.09721 -0.00015 -0.00094 -0.00023 -0.00119 2.09601 A24 2.11518 0.00022 0.00026 0.00016 0.00040 2.11559 A25 2.07057 -0.00006 0.00084 0.00019 0.00100 2.07157 A26 2.11409 -0.00000 -0.00067 0.00003 -0.00065 2.11344 A27 2.06795 0.00011 0.00119 0.00025 0.00144 2.06939 A28 2.10115 -0.00010 -0.00053 -0.00027 -0.00080 2.10034 A29 2.05340 0.00003 0.00102 -0.00026 0.00074 2.05414 A30 2.10798 0.00112 0.00448 0.00278 0.00723 2.11520 A31 2.12104 -0.00115 -0.00556 -0.00245 -0.00795 2.11309 A32 2.11564 -0.00005 -0.00057 0.00027 -0.00032 2.11533 A33 2.10084 -0.00047 -0.00167 -0.00073 -0.00239 2.09845 A34 2.06667 0.00053 0.00223 0.00046 0.00270 2.06936 A35 2.11280 -0.00003 -0.00021 0.00006 -0.00018 2.11263 A36 2.10353 -0.00105 -0.00242 -0.00140 -0.00382 2.09971 A37 2.06679 0.00108 0.00267 0.00138 0.00405 2.07084 A38 2.11129 0.00012 0.00065 0.00011 0.00076 2.11204 A39 2.10412 -0.00043 -0.00244 -0.00037 -0.00281 2.10131 A40 2.06777 0.00031 0.00179 0.00027 0.00206 2.06983 A41 2.11320 0.00048 0.00073 0.00064 0.00137 2.11457 A42 2.09740 -0.00015 -0.00108 -0.00006 -0.00115 2.09625 A43 2.07234 -0.00033 0.00049 -0.00052 -0.00003 2.07230 A44 1.76760 -0.00091 0.00275 -0.00024 0.00262 1.77022 A45 1.76636 -0.00067 0.00076 -0.00082 0.00000 1.76636 A46 2.09925 0.00083 0.00279 0.00100 0.00380 2.10305 A47 2.12748 -0.00072 -0.00238 -0.00031 -0.00271 2.12477 A48 2.05644 -0.00011 -0.00052 -0.00070 -0.00122 2.05522 A49 2.10655 -0.00114 -0.00455 -0.00147 -0.00602 2.10053 A50 2.11047 0.00010 0.00115 0.00068 0.00183 2.11230 A51 2.06611 0.00104 0.00344 0.00081 0.00425 2.07036 A52 2.07039 -0.00006 -0.00014 -0.00004 -0.00019 2.07020 A53 2.11663 -0.00037 -0.00134 -0.00040 -0.00175 2.11488 A54 2.09614 0.00044 0.00145 0.00047 0.00191 2.09805 A55 2.11229 0.00082 0.00131 0.00021 0.00154 2.11382 A56 2.05622 -0.00040 -0.00076 -0.00040 -0.00116 2.05505 A57 2.11250 -0.00041 0.00032 0.00040 0.00069 2.11318 A58 1.77081 0.00244 0.00186 0.00187 0.00372 1.77453 A59 1.78911 -0.00232 -0.01298 -0.00208 -0.01512 1.77399 A60 2.13554 -0.00101 -0.00714 -0.00124 -0.00840 2.12714 A61 2.09324 0.00041 0.00626 0.00093 0.00724 2.10048 A62 2.05357 0.00061 0.00124 0.00028 0.00152 2.05509 A63 2.09666 -0.00042 -0.00065 -0.00068 -0.00133 2.09533 A64 2.11467 0.00000 0.00046 0.00020 0.00066 2.11533 A65 2.07185 0.00042 0.00018 0.00049 0.00067 2.07251 A66 2.11552 -0.00023 -0.00129 0.00002 -0.00126 2.11426 A67 2.06935 0.00013 -0.00018 0.00007 -0.00011 2.06924 A68 2.09830 0.00011 0.00147 -0.00010 0.00136 2.09966 A69 2.11644 0.00020 -0.00191 0.00079 -0.00117 2.11527 A70 2.11097 0.00001 0.00229 0.00005 0.00235 2.11332 A71 2.05396 -0.00019 0.00039 -0.00055 -0.00017 2.05380 A72 2.11432 -0.00005 0.00026 0.00053 0.00077 2.11510 A73 2.09844 0.00072 0.00087 0.00052 0.00138 2.09982 A74 2.07032 -0.00067 -0.00107 -0.00099 -0.00207 2.06825 A75 2.11404 -0.00014 -0.00096 -0.00041 -0.00139 2.11266 A76 2.10024 -0.00004 -0.00027 0.00023 -0.00004 2.10020 A77 2.06890 0.00018 0.00123 0.00018 0.00142 2.07032 A78 2.11121 0.00041 0.00140 0.00039 0.00179 2.11300 A79 2.10158 -0.00020 -0.00066 -0.00043 -0.00109 2.10049 A80 2.07035 -0.00020 -0.00072 0.00004 -0.00068 2.06967 A81 2.11520 0.00039 0.00015 0.00044 0.00060 2.11579 A82 2.09655 -0.00037 -0.00048 -0.00064 -0.00112 2.09543 A83 2.07139 -0.00002 0.00034 0.00021 0.00054 2.07193 D1 -1.40861 -0.00010 -0.01985 -0.00255 -0.02245 -1.43105 D2 -1.54873 -0.00070 -0.05469 -0.00252 -0.05721 -1.60594 D3 1.65893 -0.00118 -0.07162 -0.00773 -0.07935 1.57958 D4 1.93856 0.00002 0.02222 0.00564 0.02791 1.96647 D5 -1.19123 -0.00037 -0.00591 -0.00121 -0.00709 -1.19832 D6 0.03607 -0.00060 -0.03702 -0.00789 -0.04490 -0.00883 D7 3.13805 0.00007 -0.01659 -0.00023 -0.01682 3.12123 D8 -3.11692 -0.00022 -0.00990 -0.00126 -0.01116 -3.12808 D9 -0.01494 0.00045 0.01053 0.00640 0.01692 0.00198 D10 3.12974 -0.00002 0.02048 0.00358 0.02407 -3.12937 D11 0.01254 -0.00023 0.01126 0.00063 0.01190 0.02444 D12 -0.00041 -0.00039 -0.00688 -0.00306 -0.00995 -0.01037 D13 -3.11761 -0.00059 -0.01610 -0.00601 -0.02212 -3.13973 D14 -3.11893 -0.00055 -0.01366 -0.00352 -0.01719 -3.13611 D15 0.01694 -0.00016 -0.00660 -0.00513 -0.01172 0.00522 D16 -1.62647 -0.00024 -0.00969 -0.00522 -0.01492 -1.64139 D17 -0.01622 0.00007 0.00639 0.00398 0.01037 -0.00586 D18 3.11964 0.00046 0.01345 0.00237 0.01584 3.13548 D19 1.47623 0.00038 0.01036 0.00228 0.01264 1.48887 D20 -3.06786 -0.00033 -0.00683 -0.00078 -0.00761 -3.07547 D21 -0.00313 -0.00020 -0.00125 0.00034 -0.00092 -0.00405 D22 0.06795 0.00006 0.00032 -0.00241 -0.00209 0.06586 D23 3.13268 0.00019 0.00590 -0.00129 0.00460 3.13728 D24 -1.57253 -0.00002 0.01400 0.00357 0.01757 -1.55496 D25 1.49220 0.00012 0.01958 0.00469 0.02426 1.51646 D26 -1.53263 0.00069 0.00036 0.00623 0.00663 -1.52601 D27 1.68759 0.00063 -0.00491 0.00522 0.00034 1.68792 D28 -0.01220 0.00026 0.00489 0.00300 0.00788 -0.00432 D29 3.12503 0.00040 0.01165 0.00388 0.01553 3.14056 D30 3.05357 0.00028 0.00975 0.00390 0.01365 3.06722 D31 -0.09238 0.00042 0.01651 0.00478 0.02130 -0.07109 D32 1.49398 0.00150 -0.02241 -0.00472 -0.02697 1.46700 D33 1.10110 0.00118 0.04804 0.01216 0.06022 1.16132 D34 -2.07979 0.00125 0.06301 0.01302 0.07605 -2.00374 D35 -0.03111 0.00024 0.01161 0.00151 0.01312 -0.01799 D36 3.13361 -0.00050 -0.00026 -0.00467 -0.00494 3.12867 D37 -3.13457 0.00020 -0.00287 0.00072 -0.00216 -3.13673 D38 0.03015 -0.00054 -0.01474 -0.00546 -0.02022 0.00993 D39 -3.11912 0.00025 -0.00282 0.00341 0.00062 -3.11850 D40 0.01085 0.00064 0.00883 0.00764 0.01648 0.02733 D41 -0.01541 0.00034 0.01166 0.00430 0.01596 0.00055 D42 3.11456 0.00074 0.02331 0.00852 0.03181 -3.13681 D43 -0.02057 0.00019 0.00493 0.00123 0.00617 -0.01441 D44 3.11886 0.00047 0.01038 0.00378 0.01417 3.13303 D45 -3.13938 -0.00053 -0.00676 -0.00485 -0.01162 3.13218 D46 0.00004 -0.00025 -0.00131 -0.00230 -0.00361 -0.00357 D47 -0.00448 0.00035 0.00816 0.00419 0.01235 0.00787 D48 -3.10460 0.00022 0.00974 0.00233 0.01208 -3.09251 D49 3.13932 0.00006 0.00261 0.00159 0.00420 -3.13967 D50 0.03920 -0.00006 0.00419 -0.00027 0.00393 0.04314 D51 0.01921 -0.00055 -0.01124 -0.00536 -0.01661 0.00260 D52 -3.13189 -0.00041 -0.01206 -0.00536 -0.01742 3.13388 D53 3.11899 -0.00036 -0.01257 -0.00335 -0.01596 3.10304 D54 -0.03210 -0.00023 -0.01340 -0.00335 -0.01677 -0.04887 D55 -1.59432 0.00021 -0.02576 -0.00981 -0.03556 -1.62988 D56 1.59038 0.00005 -0.02429 -0.01181 -0.03606 1.55432 D57 -0.00928 0.00020 0.00132 0.00113 0.00245 -0.00683 D58 -3.13949 -0.00017 -0.01010 -0.00299 -0.01309 3.13060 D59 -3.14155 0.00007 0.00215 0.00113 0.00328 -3.13827 D60 0.01143 -0.00030 -0.00928 -0.00298 -0.01227 -0.00084 D61 0.01409 0.00005 -0.00076 -0.00160 -0.00235 0.01174 D62 3.13164 0.00026 0.00832 0.00131 0.00963 3.14127 D63 -3.12323 -0.00009 -0.00739 -0.00246 -0.00986 -3.13309 D64 -0.00569 0.00012 0.00169 0.00045 0.00213 -0.00355 D65 -1.40234 -0.00111 -0.03520 -0.00613 -0.04139 -1.44372 D66 1.94500 -0.00018 0.03594 0.00586 0.04185 1.98684 D67 -1.20289 -0.00042 0.02535 0.00353 0.02891 -1.17398 D68 -0.00673 -0.00026 -0.01112 -0.00343 -0.01456 -0.02129 D69 3.12369 -0.00009 -0.00204 -0.00160 -0.00367 3.12002 D70 3.14090 -0.00003 -0.00093 -0.00120 -0.00212 3.13879 D71 -0.01186 0.00014 0.00814 0.00064 0.00877 -0.00309 D72 -3.14137 0.00028 0.00636 0.00173 0.00810 -3.13328 D73 0.01099 0.00019 0.00473 0.00121 0.00595 0.01694 D74 -0.00593 0.00005 -0.00394 -0.00054 -0.00448 -0.01041 D75 -3.13675 -0.00004 -0.00557 -0.00106 -0.00663 3.13981 D76 -3.11589 -0.00053 -0.02027 -0.00453 -0.02479 -3.14068 D77 0.01926 -0.00023 -0.00705 -0.00055 -0.00760 0.01166 D78 0.01479 -0.00037 -0.01139 -0.00275 -0.01415 0.00064 D79 -3.13325 -0.00007 0.00182 0.00123 0.00304 -3.13021 D80 -3.07962 0.00002 -0.01508 -0.00299 -0.01806 -3.09768 D81 -0.00832 0.00010 0.00146 0.00033 0.00179 -0.00653 D82 0.05544 0.00032 -0.00166 0.00105 -0.00061 0.05483 D83 3.12673 0.00041 0.01487 0.00437 0.01924 -3.13721 D84 -1.48058 -0.00077 -0.04161 -0.00239 -0.04396 -1.52455 D85 1.73358 -0.00086 -0.05865 -0.00579 -0.06441 1.66917 D86 -0.00950 0.00010 0.00277 -0.00022 0.00254 -0.00695 D87 -3.14112 -0.00009 -0.00071 0.00021 -0.00050 3.14157 D88 3.06179 0.00024 0.01933 0.00310 0.02242 3.08422 D89 -0.06983 0.00005 0.01585 0.00353 0.01938 -0.05045 D90 1.48107 -0.00109 -0.01257 -0.00467 -0.01719 1.46387 D91 1.09182 -0.00060 0.03741 -0.00132 0.03609 1.12791 D92 -2.09470 -0.00030 0.04919 -0.00219 0.04701 -2.04769 D93 -0.01182 -0.00033 -0.00829 -0.00598 -0.01426 -0.02608 D94 3.12450 0.00004 0.00050 -0.00408 -0.00357 3.12093 D95 -3.10946 -0.00062 -0.01990 -0.00515 -0.02506 -3.13452 D96 0.02685 -0.00025 -0.01111 -0.00324 -0.01436 0.01249 D97 -3.11579 0.00018 0.00278 0.00547 0.00826 -3.10754 D98 0.02618 0.00027 0.00234 0.00443 0.00678 0.03296 D99 -0.01704 0.00042 0.01387 0.00460 0.01847 0.00143 D100 3.12493 0.00051 0.01344 0.00356 0.01700 -3.14126 D101 -0.02262 -0.00008 0.00423 0.00032 0.00455 -0.01806 D102 3.12499 0.00009 0.00474 0.00243 0.00717 3.13215 D103 3.11377 0.00029 0.01290 0.00220 0.01511 3.12888 D104 -0.02181 0.00045 0.01341 0.00431 0.01772 -0.00409 D105 -3.07015 -0.00023 -0.01615 -0.00374 -0.01989 -3.09004 D106 0.00746 0.00024 0.00029 0.00133 0.00161 0.00907 D107 0.06533 -0.00040 -0.01667 -0.00588 -0.02255 0.04278 D108 -3.14025 0.00007 -0.00023 -0.00081 -0.00105 -3.14129 D109 3.08018 0.00040 0.01875 0.00510 0.02383 3.10401 D110 -0.07687 0.00054 0.02448 0.00923 0.03370 -0.04316 D111 0.00236 -0.00008 0.00247 0.00002 0.00249 0.00485 D112 3.12850 0.00006 0.00820 0.00415 0.01236 3.14086 D113 0.00274 -0.00027 -0.00983 -0.00306 -0.01290 -0.01015 D114 -3.13922 -0.00036 -0.00940 -0.00205 -0.01145 3.13252 D115 -3.12364 -0.00041 -0.01549 -0.00714 -0.02262 3.13692 D116 0.01759 -0.00051 -0.01506 -0.00612 -0.02117 -0.00359 D117 0.01680 -0.00017 -0.00148 0.00034 -0.00113 0.01567 D118 -3.13541 -0.00008 0.00012 0.00085 0.00098 -3.13443 D119 -3.13459 0.00001 0.00194 -0.00008 0.00186 -3.13273 D120 -0.00361 0.00010 0.00354 0.00042 0.00397 0.00036 Item Value Threshold Converged? Maximum Force 0.004685 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.289288 0.001800 NO RMS Displacement 0.078211 0.001200 NO Predicted change in Energy=-6.279337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.515789 -2.304105 -0.554244 2 16 0 4.250090 -1.432325 1.364282 3 6 0 3.722937 0.207521 0.926643 4 6 0 2.425904 0.633973 1.207478 5 9 0 1.557027 -0.191195 1.802138 6 6 0 2.011885 1.918155 0.892264 7 9 0 0.758545 2.279005 1.188853 8 6 0 2.875708 2.823354 0.278934 9 16 0 2.377159 4.498739 -0.034480 10 16 0 1.444584 4.323091 -1.931950 11 6 0 -0.194671 3.809550 -1.470639 12 6 0 -1.058081 4.651822 -0.768202 13 9 0 -0.654084 5.875320 -0.404861 14 6 0 -2.336947 4.246001 -0.428150 15 6 0 -2.813889 2.984589 -0.791502 16 6 0 -1.953419 2.145394 -1.500097 17 6 0 -0.667991 2.547599 -1.829916 18 9 0 0.118406 1.697012 -2.499333 19 9 0 -2.355306 0.921441 -1.866429 20 9 0 -3.116716 5.092681 0.254319 21 6 0 4.174692 2.396299 -0.003722 22 6 0 4.590698 1.117520 0.319951 23 9 0 5.847487 0.755474 0.027505 24 9 0 5.047093 3.224214 -0.593613 25 16 0 -4.479663 2.488689 -0.421103 26 16 0 -4.219813 1.497421 1.437946 27 6 0 -3.701084 -0.115906 0.899722 28 6 0 -2.412448 -0.574459 1.176575 29 9 0 -1.543791 0.204650 1.829505 30 6 0 -2.004615 -1.840522 0.784254 31 9 0 -0.758264 -2.231427 1.075779 32 6 0 -2.862941 -2.692497 0.088308 33 16 0 -2.361685 -4.338775 -0.355806 34 16 0 -1.405248 -4.007967 -2.220156 35 6 0 0.228668 -3.531163 -1.705615 36 6 0 1.075416 -4.412096 -1.030657 37 9 0 0.654466 -5.646133 -0.726447 38 6 0 2.353262 -4.034140 -0.658042 39 6 0 2.848762 -2.764392 -0.963184 40 6 0 2.006298 -1.887094 -1.646869 41 6 0 0.719506 -2.260297 -2.006009 42 9 0 -0.048159 -1.374575 -2.651291 43 9 0 2.427076 -0.656417 -1.965391 44 9 0 3.116309 -4.917307 -0.003333 45 6 0 -4.150302 -2.230304 -0.193264 46 6 0 -4.562256 -0.972755 0.212248 47 9 0 -5.809575 -0.580610 -0.075680 48 9 0 -5.016278 -3.004292 -0.857957 49 17 0 2.920760 2.621638 4.133726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123991 0.000000 3 C 3.021573 1.777221 0.000000 4 C 4.012928 2.760767 1.393924 0.000000 5 F 4.332574 2.997451 2.369944 1.337711 0.000000 6 C 5.117557 4.056855 2.419741 1.385602 2.341820 7 F 6.177391 5.098591 3.625937 2.342341 2.667504 8 C 5.447466 4.601925 2.824873 2.420311 3.625821 9 S 7.150005 6.375102 4.598851 4.059711 5.103064 10 S 7.433041 7.201446 5.504577 4.942529 5.859593 11 C 7.772064 7.434374 5.836884 4.911620 5.457606 12 C 8.916206 8.351109 6.744067 5.673145 6.074557 13 F 9.677443 8.976774 7.283897 6.289490 6.823669 14 C 9.480494 8.879485 7.407224 6.197319 6.310778 15 C 9.041612 8.605599 7.307135 6.080850 5.993119 16 C 7.908434 7.712864 6.470350 5.365988 5.356083 17 C 7.213733 7.087328 5.688131 4.739189 5.063942 18 F 6.255340 6.464602 5.191197 4.493889 4.913003 19 F 7.703112 7.720685 6.727256 5.691355 5.477471 20 F 10.659332 9.903411 8.431943 7.176992 7.222116 21 C 4.744810 4.066385 2.420829 2.762437 4.099808 22 C 3.532329 2.776392 1.396132 2.389113 3.621157 23 F 3.387163 3.020780 2.371163 3.621371 4.738518 24 F 5.553930 5.113895 3.628361 4.101696 5.439228 25 S 10.193467 9.735016 8.619907 7.333423 6.968945 26 S 9.732993 8.962594 8.063036 6.705535 6.029588 27 C 8.626659 8.072791 7.431112 6.180374 5.335518 28 C 7.347645 6.720163 6.190066 4.987075 4.036701 29 F 6.978153 6.038640 5.343556 4.041003 3.126101 30 C 6.672492 6.294791 6.084374 5.092322 4.054832 31 F 5.520679 5.079903 5.104103 4.285649 3.170286 32 C 7.416831 7.335623 7.244771 6.347427 5.360022 33 S 7.174881 7.424401 7.702993 7.077647 6.100446 34 S 6.382561 7.173909 7.346493 6.926327 6.286626 35 C 4.605511 5.477338 5.754690 5.537357 5.022375 36 C 4.062852 4.969238 5.672852 5.682947 5.106141 37 F 5.109660 5.920798 6.812745 6.805718 6.079861 38 C 2.771339 3.802261 4.730637 5.027596 4.631922 39 C 1.777098 3.025760 3.628760 4.054562 3.992108 40 C 2.768623 3.782652 3.735937 3.831338 3.869569 41 C 4.064641 4.950699 4.869411 4.649203 4.414136 42 F 5.107960 5.882441 5.433765 5.004533 4.879553 43 F 3.011467 3.874550 3.284738 3.425231 3.894572 44 F 3.015108 3.911641 5.243732 5.723586 5.294074 45 C 8.673920 8.580753 8.317757 7.308396 6.380689 46 C 9.207112 8.899205 8.399276 7.239229 6.370574 47 F 10.479151 10.197832 9.617411 8.422875 7.612140 48 F 9.562574 9.657899 9.480212 8.537509 7.628758 49 Cl 6.984563 5.086409 4.093511 3.571921 3.899757 6 7 8 9 10 6 C 0.000000 7 F 1.337550 0.000000 8 C 1.393467 2.367836 0.000000 9 S 2.766170 3.007270 1.775864 0.000000 10 S 3.752564 3.793197 3.030732 2.121542 0.000000 11 C 3.745607 3.213111 3.668898 3.025201 1.778676 12 C 4.433371 3.572178 4.462565 3.516057 2.779515 13 F 4.944602 4.179585 4.716090 3.349715 3.024206 14 C 5.106339 4.008222 5.449373 4.737261 4.070299 15 C 5.221154 4.145110 5.791662 5.460102 4.607255 16 C 4.636665 3.821394 5.190862 5.142001 4.058975 17 C 3.871460 3.349644 4.132929 4.037757 2.761477 18 F 3.890641 3.788298 4.073098 4.362011 2.996158 19 F 5.260816 4.568785 5.965180 6.208810 5.100459 20 F 6.065240 4.879321 6.407776 5.533429 5.116395 21 C 2.389382 3.620228 1.396291 2.766283 3.857989 22 C 2.760224 4.097491 2.419244 4.056848 5.024418 23 F 4.100179 5.437573 3.629161 5.104807 5.996075 24 F 3.622996 4.739435 2.374223 3.010912 3.997093 25 S 6.647604 5.484045 7.396184 7.155822 6.383133 26 S 6.269677 5.045490 7.310802 7.395673 7.171192 27 C 6.064279 5.070256 7.230410 7.688480 7.362130 28 C 5.086127 4.265866 6.349449 7.081267 6.966034 29 F 4.056766 3.164512 5.365990 6.106348 6.327755 30 C 5.501963 4.976873 6.769390 7.749613 7.567355 31 F 4.992638 4.759989 6.276267 7.507243 7.540602 32 C 6.757839 6.248375 7.961975 8.898742 8.476715 33 S 7.735306 7.477755 8.895464 10.033023 9.591654 34 S 7.515509 7.471904 8.440319 9.562836 8.809718 35 C 6.294752 6.512815 7.164157 8.478681 7.951037 36 C 6.681817 7.056732 7.570193 9.060347 8.789318 37 F 7.853742 8.153957 8.813451 10.313337 10.072882 38 C 6.160341 6.768304 6.940901 8.555667 8.502462 39 C 5.105810 5.868230 5.724202 7.337437 7.289900 40 C 4.574620 5.191781 5.162646 6.596681 6.242050 41 C 5.246873 5.551029 5.976092 7.233208 6.623610 42 F 5.257626 5.361541 5.895577 6.872094 5.933728 43 F 3.868720 4.620601 4.164982 5.505138 5.075619 44 F 6.981790 7.665981 7.749542 9.445065 9.586407 45 C 7.507372 6.807415 8.667598 9.376193 8.790493 46 C 7.213815 6.311785 8.350941 8.840453 8.290097 47 F 8.267768 7.274383 9.335249 9.634527 8.950690 48 F 8.757216 8.090194 9.876104 10.565817 9.827855 49 Cl 3.439189 3.669448 3.860328 4.603580 6.470430 11 12 13 14 15 11 C 0.000000 12 C 1.395821 0.000000 13 F 2.369462 1.338722 0.000000 14 C 2.422110 1.384133 2.342489 0.000000 15 C 2.828796 2.421378 3.629129 1.396659 0.000000 16 C 2.421461 2.760341 4.098800 2.389291 1.395265 17 C 1.394859 2.388966 3.620042 2.763137 2.423662 18 F 2.370452 3.621027 4.737279 4.100719 3.629448 19 F 3.628521 4.099346 5.437946 3.622386 2.371149 20 F 3.627706 2.340488 2.666758 1.338160 2.372656 21 C 4.820835 5.749237 5.965029 6.782549 7.057403 22 C 5.775205 6.751598 7.118269 7.638018 7.716812 23 F 6.933937 7.968785 8.286748 8.909341 8.981044 24 F 5.346763 6.272295 6.290263 7.456237 7.867122 25 S 4.605144 4.062862 5.109265 2.771178 1.777053 26 S 5.477916 4.981354 5.939390 3.818663 3.026339 27 C 5.772586 5.700761 6.846966 4.759238 3.641487 28 C 5.580843 5.738509 6.869676 5.081110 4.086724 29 F 5.070145 5.173136 6.159583 4.696660 4.026275 30 C 6.346948 6.742150 7.922888 6.214992 5.140003 31 F 6.579915 7.132270 8.241511 6.834553 5.909243 32 C 7.199069 7.611186 8.861702 6.977546 5.745066 33 S 8.504939 9.093970 10.355967 8.585116 7.350237 34 S 7.946121 8.787528 10.076652 8.497490 7.274693 35 C 7.356663 8.336409 9.536935 8.288460 7.248985 36 C 8.330796 9.315326 10.450537 9.325764 8.360313 37 F 9.522856 10.439466 11.599983 10.338851 9.301778 38 C 8.287083 9.332488 10.358844 9.519015 8.716641 39 C 7.262004 8.384609 9.339501 8.736329 8.071299 40 C 6.109588 7.274606 8.299114 7.613403 6.906457 41 C 6.161605 7.243574 8.404682 7.359582 6.439622 42 F 5.318886 6.394015 7.614103 6.463108 5.487293 43 F 5.202230 6.461964 7.388666 7.006620 6.488656 44 F 9.448471 10.467989 11.439314 10.671677 9.911025 45 C 7.332022 7.566773 8.830032 6.729484 5.416549 46 C 6.691663 6.698985 7.908905 5.709424 4.441270 47 F 7.262683 7.101735 8.268403 5.956472 4.711389 48 F 8.369690 8.619250 9.903613 7.741466 6.381350 49 Cl 6.521192 6.631871 6.630590 7.147919 7.568078 16 17 18 19 20 16 C 0.000000 17 C 1.386677 0.000000 18 F 2.343496 1.337923 0.000000 19 F 1.339318 2.343663 2.668582 0.000000 20 F 3.621842 4.100943 5.438675 4.740945 0.000000 21 C 6.313148 5.177785 4.813578 6.948796 7.778283 22 C 6.869830 5.858402 5.318418 7.284620 8.672396 23 F 8.069670 7.008080 6.331964 8.420234 9.960911 24 F 7.140919 5.886293 5.500551 7.856102 8.417715 25 S 2.768392 4.064119 5.107645 3.009672 3.015724 26 S 3.766764 4.939355 5.861923 3.837581 3.942548 27 C 3.731883 4.872867 5.424827 3.246352 5.280854 28 C 3.843552 4.672191 5.007705 3.391292 5.784724 29 F 3.875633 4.432583 4.871229 3.851269 5.371047 30 C 4.594389 5.279778 5.272884 3.844157 7.041797 31 F 5.217288 5.593774 5.383550 4.598664 7.738195 32 C 5.172567 5.996332 5.903567 4.139957 7.791082 33 S 6.597009 7.243186 6.868499 5.472832 9.481281 34 S 6.219552 6.608425 5.911535 5.032574 9.585090 35 C 6.084985 6.145795 5.289230 5.150579 9.455349 36 C 7.238432 7.219116 6.355633 6.396483 10.467374 37 F 8.252726 8.372800 7.573127 7.313776 11.423915 38 C 7.579129 7.336249 6.421140 6.941801 10.679510 39 C 6.888774 6.429310 5.451488 6.440772 9.939962 40 C 5.653482 5.181875 4.139643 5.192270 8.864370 41 C 5.177894 5.007197 4.032986 4.426896 8.596043 42 F 4.164786 4.054910 3.079850 3.348227 7.725542 43 F 5.220668 4.456850 3.339712 5.036925 8.289323 44 F 8.821802 8.566339 7.678975 8.215880 11.794781 45 C 5.067628 6.134613 6.242086 3.994370 7.409099 46 C 4.411464 5.632817 6.032324 3.574844 6.235453 47 F 4.932546 6.268885 6.797251 4.170721 6.288611 48 F 6.026004 7.118693 7.152717 4.848625 8.390856 49 Cl 7.464877 6.960578 7.259861 8.168807 7.589925 21 22 23 24 25 21 C 0.000000 22 C 1.383149 0.000000 23 F 2.343400 1.340193 0.000000 24 F 1.339588 2.341165 2.668538 0.000000 25 S 8.664906 9.203299 10.481188 9.556664 0.000000 26 S 8.564701 8.889282 10.192661 9.642851 2.122780 27 C 8.315963 8.403043 9.627839 9.482460 3.022363 28 C 7.321812 7.255389 8.444857 8.556181 4.026019 29 F 6.392581 6.383106 7.627686 7.643887 4.347576 30 C 7.533618 7.243186 8.304659 8.790714 5.130382 31 F 6.849470 6.355952 7.325053 8.139598 6.194269 32 C 8.685194 8.374165 9.368231 9.901572 5.451420 33 S 9.391987 8.863602 9.668961 10.589870 7.148731 34 S 8.778550 8.286986 8.963510 9.827654 7.409127 35 C 7.321363 6.688833 7.276681 8.371910 7.749643 36 C 7.550785 6.690143 7.113097 8.618495 8.879825 37 F 8.808805 7.895308 8.277468 9.899286 9.624336 38 C 6.715377 5.701070 5.968248 7.742388 9.449461 39 C 5.414000 4.444100 4.728982 6.390043 9.032969 40 C 5.074379 4.424389 4.953931 6.039971 7.919449 41 C 6.134439 5.639669 6.286989 7.127603 7.217767 42 F 6.249927 6.046306 6.817015 7.165507 6.287827 43 F 4.027578 3.612603 4.202890 4.879094 7.744648 44 F 7.389792 6.220730 6.296089 8.388130 10.617067 45 C 9.526118 9.374242 10.436446 10.700660 4.735957 46 C 9.366506 9.389219 10.553846 10.516822 3.519880 47 F 10.418866 10.545419 11.733834 11.515736 3.362824 48 F 10.694393 10.520019 11.530016 11.837888 5.536392 49 Cl 4.329157 4.426731 5.376741 5.218440 8.690822 26 27 28 29 30 26 S 0.000000 27 C 1.778086 0.000000 28 C 2.761805 1.395529 0.000000 29 F 2.997611 2.370901 1.337122 0.000000 30 C 4.059099 2.421909 1.386781 2.342571 0.000000 31 F 5.100764 3.628583 2.343508 2.668263 1.338351 32 C 4.606304 2.828373 2.423500 3.628414 1.395322 33 S 6.382113 4.604667 4.064584 5.107567 2.769206 34 S 7.184204 5.491142 4.933681 5.845091 3.752803 35 C 7.413340 5.821916 4.901491 5.440127 3.747701 36 C 8.309984 6.708097 5.636003 6.029520 4.403803 37 F 8.914794 7.224863 6.224896 6.752547 4.882171 38 C 8.842887 7.377961 6.168242 6.272341 5.087560 39 C 8.596117 7.306530 6.087258 5.992398 5.240452 40 C 7.728873 6.495879 5.405568 5.391076 4.690410 41 C 7.097756 5.708178 4.772843 5.090151 3.922067 42 F 6.509448 5.247647 4.569749 4.980803 3.980928 43 F 7.771927 6.786411 5.770587 5.559717 5.348134 44 F 9.851127 8.387241 7.128791 7.163119 6.025841 45 C 4.069596 2.422208 2.763769 4.100549 2.389863 46 C 2.778736 1.395861 2.389611 3.621179 2.760750 47 F 3.022685 2.369197 3.620588 4.737435 4.099340 48 F 5.115755 3.627939 4.101626 5.438559 3.622338 49 Cl 7.714847 7.861409 6.884976 5.575256 7.442389 31 32 33 34 35 31 F 0.000000 32 C 2.370095 0.000000 33 S 3.010201 1.777280 0.000000 34 S 3.799719 3.030567 2.121322 0.000000 35 C 3.224825 3.671453 3.030537 1.778138 0.000000 36 C 3.543271 4.440694 3.503493 2.780633 1.395921 37 F 4.111452 4.664756 3.308131 3.026082 2.369213 38 C 3.992180 5.437447 4.734436 4.070293 2.421631 39 C 4.177566 5.808128 5.476892 4.606848 2.829140 40 C 3.895405 5.231539 5.172703 4.057758 2.422061 41 C 3.417902 4.172157 4.066569 2.759491 1.395084 42 F 3.889665 4.143105 4.405467 2.993714 2.371035 43 F 4.677154 6.028896 6.251621 5.097499 3.628312 44 F 4.836398 6.380408 5.519724 5.117194 3.627345 45 C 3.621656 1.396497 2.769697 3.847558 4.811946 46 C 4.098817 2.420856 4.061439 5.009571 5.759914 47 F 5.437536 3.628996 5.107858 5.978599 6.915405 48 F 4.739972 2.372655 3.013281 3.987793 5.339061 49 Cl 6.814580 8.834967 9.823822 10.150754 8.899563 36 37 38 39 40 36 C 0.000000 37 F 1.338876 0.000000 38 C 1.383685 2.342885 0.000000 39 C 2.421619 3.629795 1.396743 0.000000 40 C 2.760778 4.099390 2.389136 1.395286 0.000000 41 C 2.389189 3.620138 2.762733 2.423907 1.387117 42 F 3.621521 4.737607 4.100385 3.629525 2.343572 43 F 4.099493 5.438235 3.622654 2.371876 1.339058 44 F 2.340059 2.667349 1.338233 2.372328 3.621537 45 C 5.724471 5.919288 6.765072 7.061510 6.335178 46 C 6.719913 7.066527 7.612745 7.714583 6.887542 47 F 7.936962 8.238134 8.882451 8.973481 8.078577 48 F 6.254636 6.257312 7.443835 7.869401 7.154515 49 Cl 8.919056 9.854614 8.220856 7.415726 7.387841 41 42 43 44 45 41 C 0.000000 42 F 1.337985 0.000000 43 F 2.343048 2.667021 0.000000 44 F 4.100619 5.438428 4.741298 0.000000 45 C 5.196343 4.858163 6.991385 7.749819 0.000000 46 C 5.871579 5.360820 7.327548 8.635180 1.384043 47 F 7.012590 6.360666 8.450987 9.923890 2.342755 48 F 5.896675 5.527588 7.883048 8.398153 1.338203 49 Cl 8.147094 8.415500 6.941801 8.601697 9.605420 46 47 48 49 46 C 0.000000 47 F 1.338837 0.000000 48 F 2.340644 2.667491 0.000000 49 Cl 9.181132 10.207461 10.934558 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.389240 4.439365 -0.453369 2 16 0 -2.816773 3.477279 1.391339 3 6 0 -3.174010 1.825075 0.842599 4 6 0 -2.323925 0.769915 1.169733 5 9 0 -1.220958 0.990207 1.893891 6 6 0 -2.605545 -0.525742 0.767418 7 9 0 -1.760166 -1.502869 1.113248 8 6 0 -3.743771 -0.815934 0.017766 9 16 0 -4.156720 -2.488618 -0.412696 10 16 0 -3.075555 -2.748104 -2.219542 11 6 0 -1.466497 -3.191373 -1.604618 12 6 0 -1.244168 -4.390394 -0.925477 13 9 0 -2.259534 -5.233992 -0.702870 14 6 0 0.015905 -4.730963 -0.464985 15 6 0 1.112834 -3.893414 -0.679265 16 6 0 0.892049 -2.698289 -1.364609 17 6 0 -0.372788 -2.351638 -1.815043 18 9 0 -0.528911 -1.187365 -2.455459 19 9 0 1.906175 -1.853072 -1.590287 20 9 0 0.167062 -5.888990 0.188312 21 6 0 -4.595008 0.240840 -0.311254 22 6 0 -4.318763 1.532588 0.098840 23 9 0 -5.166881 2.512365 -0.242994 24 9 0 -5.702889 0.019859 -1.031160 25 16 0 2.744769 -4.361737 -0.154499 26 16 0 2.843642 -3.461586 1.765435 27 6 0 3.296469 -1.794899 1.342715 28 6 0 2.411755 -0.740541 1.573181 29 9 0 1.202212 -0.974782 2.092826 30 6 0 2.763320 0.566518 1.271257 31 9 0 1.877871 1.540549 1.512978 32 6 0 4.006388 0.869955 0.714810 33 16 0 4.481274 2.551489 0.389766 34 16 0 3.693335 2.851366 -1.556829 35 6 0 2.005667 3.281617 -1.198451 36 6 0 1.673285 4.446260 -0.504387 37 9 0 2.638597 5.261566 -0.061624 38 6 0 0.353897 4.779713 -0.254172 39 6 0 -0.693098 3.973209 -0.706107 40 6 0 -0.361552 2.814277 -1.408799 41 6 0 0.961550 2.471515 -1.645457 42 9 0 1.221232 1.343043 -2.315770 43 9 0 -1.323477 2.002345 -1.865465 44 9 0 0.095823 5.903189 0.425584 45 6 0 4.888626 -0.186627 0.479240 46 6 0 4.543592 -1.489171 0.795319 47 9 0 5.428842 -2.464917 0.557124 48 9 0 6.094469 0.045166 -0.052740 49 17 0 -4.081068 -0.784528 3.863202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513778 0.0489048 0.0306502 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.4909868124 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.3153961730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.91D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.982622 -0.000740 -0.001947 0.185607 Ang= -21.39 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81494832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 5192. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 3208 2268. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 5192. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 3042 2948. Error on total polarization charges = 0.03219 SCF Done: E(RB3LYP) = -6158.91727132 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030430 0.000064798 0.000141448 2 16 -0.000016353 -0.000063758 0.000041139 3 6 -0.000062274 0.000145930 -0.000176775 4 6 -0.000155632 -0.000099869 -0.000091885 5 9 0.000110134 0.000068172 -0.000112507 6 6 0.000261270 0.000114639 0.000235438 7 9 -0.000020729 -0.000074748 -0.000113975 8 6 -0.000079911 -0.000131611 0.000048170 9 16 -0.000029102 0.000116674 0.000069956 10 16 -0.000044077 -0.000051864 0.000009832 11 6 -0.000088871 0.000231755 0.000045050 12 6 0.000038237 -0.000004378 -0.000157286 13 9 0.000027390 -0.000041798 0.000029301 14 6 -0.000184616 -0.000009282 0.000042284 15 6 0.000258767 0.000091876 0.000110332 16 6 0.000039255 -0.000130305 -0.000178966 17 6 0.000048472 -0.000051350 0.000070255 18 9 -0.000136672 -0.000037045 -0.000036913 19 9 0.000041935 0.000041170 -0.000062462 20 9 0.000025862 -0.000099963 -0.000053489 21 6 0.000024549 -0.000194105 -0.000081407 22 6 0.000091173 0.000121110 0.000008615 23 9 -0.000070069 -0.000030105 0.000039751 24 9 -0.000044125 -0.000014878 0.000040739 25 16 -0.000058605 0.000067033 0.000099631 26 16 0.000043912 0.000012459 -0.000061762 27 6 0.000029050 -0.000274904 -0.000121115 28 6 0.000008749 0.000067265 0.000077916 29 9 -0.000098102 0.000006967 0.000106369 30 6 -0.000102351 0.000052576 -0.000249144 31 9 0.000092812 -0.000036169 0.000044285 32 6 0.000036655 0.000183463 0.000048910 33 16 0.000025760 0.000052720 -0.000044939 34 16 -0.000158470 -0.000074187 0.000107885 35 6 0.000053310 0.000079061 0.000022709 36 6 -0.000179273 0.000000031 -0.000067955 37 9 0.000062158 -0.000024601 -0.000011339 38 6 0.000318413 -0.000021676 0.000036086 39 6 -0.000245095 -0.000043119 -0.000096177 40 6 0.000009905 0.000097285 -0.000174736 41 6 0.000046570 -0.000059872 0.000090844 42 9 0.000061225 -0.000062061 -0.000000546 43 9 0.000004723 -0.000070812 0.000122139 44 9 -0.000073641 0.000040460 -0.000006082 45 6 -0.000005666 -0.000275269 0.000053936 46 6 -0.000109791 0.000266546 0.000078817 47 9 0.000058540 -0.000055009 -0.000016856 48 9 0.000039060 0.000072516 -0.000009752 49 17 0.000075111 0.000038231 0.000104232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318413 RMS 0.000104223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315864 RMS 0.000075502 Search for a local minimum. Step number 38 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 DE= -6.63D-04 DEPred=-6.28D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4090D-02 7.5700D-01 Trust test= 1.06D+00 RLast= 2.52D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00455 0.00654 0.00791 0.00899 Eigenvalues --- 0.00993 0.01103 0.01466 0.01558 0.01712 Eigenvalues --- 0.01783 0.01851 0.01960 0.02022 0.02076 Eigenvalues --- 0.02133 0.02158 0.02222 0.02232 0.02268 Eigenvalues --- 0.02305 0.02324 0.02342 0.02354 0.02356 Eigenvalues --- 0.02392 0.02405 0.02407 0.02438 0.02456 Eigenvalues --- 0.02465 0.02483 0.02510 0.02546 0.02560 Eigenvalues --- 0.02636 0.02685 0.02779 0.02873 0.03029 Eigenvalues --- 0.03081 0.03919 0.04273 0.05165 0.08796 Eigenvalues --- 0.09996 0.11430 0.12378 0.12983 0.16661 Eigenvalues --- 0.17406 0.20119 0.22072 0.22447 0.22886 Eigenvalues --- 0.23564 0.24560 0.24800 0.24869 0.24898 Eigenvalues --- 0.24959 0.24971 0.24984 0.24985 0.24994 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.25003 Eigenvalues --- 0.25003 0.25015 0.25021 0.25029 0.25054 Eigenvalues --- 0.25065 0.25129 0.25183 0.25305 0.25360 Eigenvalues --- 0.25609 0.25672 0.25756 0.26171 0.26389 Eigenvalues --- 0.26785 0.27372 0.27704 0.27803 0.28106 Eigenvalues --- 0.28613 0.29086 0.29430 0.29617 0.29845 Eigenvalues --- 0.30132 0.30299 0.30983 0.31666 0.32243 Eigenvalues --- 0.37044 0.43048 0.43487 0.44136 0.44620 Eigenvalues --- 0.44724 0.44961 0.45465 0.46054 0.46854 Eigenvalues --- 0.47424 0.48019 0.48162 0.48599 0.48920 Eigenvalues --- 0.49206 0.49427 0.49871 0.50139 0.50508 Eigenvalues --- 0.50840 0.51006 0.52182 0.52499 0.53096 Eigenvalues --- 0.53958 0.54029 0.54650 0.54901 0.55499 Eigenvalues --- 0.55744 0.56471 0.56511 0.56824 0.56936 Eigenvalues --- 0.57013 0.58035 0.58384 0.59499 0.59754 Eigenvalues --- 0.61806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 RFO step: Lambda=-1.60321693D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.17693 0.00000 0.82307 0.00000 Iteration 1 RMS(Cart)= 0.01192210 RMS(Int)= 0.00003293 Iteration 2 RMS(Cart)= 0.00005882 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01376 -0.00008 -0.00145 0.00000 -0.00145 4.01231 R2 3.35823 0.00007 0.00062 0.00000 0.00062 3.35885 R3 3.35846 0.00007 0.00011 0.00000 0.00011 3.35857 R4 2.63414 -0.00014 -0.00031 0.00000 -0.00031 2.63383 R5 2.63831 -0.00004 -0.00010 0.00000 -0.00010 2.63820 R6 2.52791 -0.00016 -0.00020 0.00000 -0.00020 2.52770 R7 2.61841 -0.00014 -0.00008 0.00000 -0.00008 2.61833 R8 2.52760 -0.00003 0.00028 0.00000 0.00028 2.52788 R9 2.63327 -0.00017 -0.00026 0.00000 -0.00026 2.63301 R10 6.49912 0.00013 0.02014 0.00000 0.02014 6.51926 R11 3.35590 0.00013 0.00040 0.00000 0.00040 3.35630 R12 2.63861 0.00007 0.00026 0.00000 0.00026 2.63886 R13 4.00913 0.00011 0.00058 0.00000 0.00057 4.00971 R14 3.36121 -0.00002 -0.00015 0.00000 -0.00015 3.36106 R15 2.63772 -0.00011 -0.00031 0.00000 -0.00031 2.63741 R16 2.63590 0.00013 0.00035 0.00000 0.00035 2.63625 R17 2.52982 -0.00002 -0.00003 0.00000 -0.00003 2.52979 R18 2.61563 0.00003 0.00004 0.00000 0.00004 2.61567 R19 2.63930 -0.00015 -0.00032 0.00000 -0.00032 2.63899 R20 2.52876 -0.00011 -0.00021 0.00000 -0.00021 2.52855 R21 2.63667 0.00009 0.00003 0.00000 0.00003 2.63670 R22 3.35814 0.00008 0.00040 0.00000 0.00040 3.35855 R23 2.62044 -0.00011 -0.00004 0.00000 -0.00004 2.62040 R24 2.53094 -0.00003 -0.00033 0.00000 -0.00033 2.53062 R25 2.52831 -0.00004 -0.00004 0.00000 -0.00004 2.52827 R26 2.61377 -0.00008 -0.00026 0.00000 -0.00026 2.61351 R27 2.53145 -0.00006 -0.00006 0.00000 -0.00006 2.53140 R28 2.53260 -0.00007 -0.00016 0.00000 -0.00016 2.53244 R29 4.01147 -0.00001 -0.00045 0.00000 -0.00045 4.01102 R30 3.36010 -0.00002 0.00047 0.00000 0.00047 3.36056 R31 2.63717 -0.00011 -0.00001 0.00000 -0.00001 2.63716 R32 2.63779 -0.00011 -0.00024 0.00000 -0.00024 2.63755 R33 2.52679 -0.00001 0.00005 0.00000 0.00005 2.52684 R34 2.62064 -0.00002 0.00003 0.00000 0.00003 2.62066 R35 2.52912 0.00011 0.00033 0.00000 0.00033 2.52944 R36 2.63678 -0.00008 -0.00007 0.00000 -0.00007 2.63671 R37 3.35857 0.00001 0.00001 0.00000 0.00001 3.35858 R38 2.63900 -0.00003 -0.00013 0.00000 -0.00013 2.63887 R39 4.00872 -0.00010 0.00013 0.00000 0.00013 4.00885 R40 3.36019 0.00009 0.00041 0.00000 0.00041 3.36061 R41 2.63791 0.00000 -0.00024 0.00000 -0.00024 2.63767 R42 2.63633 -0.00004 0.00017 0.00000 0.00017 2.63650 R43 2.53011 0.00000 -0.00009 0.00000 -0.00009 2.53002 R44 2.61479 0.00013 0.00049 0.00000 0.00049 2.61528 R45 2.63946 -0.00006 -0.00038 0.00000 -0.00038 2.63908 R46 2.52889 -0.00007 -0.00023 0.00000 -0.00023 2.52866 R47 2.63671 -0.00009 0.00006 0.00000 0.00006 2.63677 R48 2.62127 -0.00007 -0.00028 0.00000 -0.00028 2.62099 R49 2.53045 -0.00009 -0.00027 0.00000 -0.00027 2.53019 R50 2.52842 -0.00008 -0.00021 0.00000 -0.00021 2.52822 R51 2.61546 0.00009 0.00018 0.00000 0.00018 2.61564 R52 2.52884 -0.00006 -0.00017 0.00000 -0.00017 2.52867 R53 2.53004 -0.00007 -0.00018 0.00000 -0.00018 2.52986 A1 1.76891 0.00010 0.00009 0.00000 0.00010 1.76900 A2 1.76542 0.00013 0.00033 0.00000 0.00033 1.76575 A3 2.10444 -0.00014 -0.00072 0.00000 -0.00072 2.10372 A4 2.12241 0.00010 0.00030 0.00000 0.00030 2.12271 A5 2.05611 0.00004 0.00039 0.00000 0.00039 2.05649 A6 2.10043 -0.00003 0.00032 0.00000 0.00032 2.10075 A7 2.11267 0.00000 -0.00012 0.00000 -0.00012 2.11255 A8 2.07003 0.00003 -0.00021 0.00000 -0.00021 2.06982 A9 2.07097 -0.00007 -0.00051 0.00000 -0.00051 2.07046 A10 2.11409 0.00006 -0.00005 0.00000 -0.00005 2.11404 A11 1.46681 0.00004 0.00179 0.00000 0.00179 1.46860 A12 2.09812 0.00001 0.00055 0.00000 0.00056 2.09868 A13 1.55425 0.00008 0.00120 0.00000 0.00120 1.55545 A14 1.68922 -0.00005 -0.00029 0.00000 -0.00029 1.68892 A15 2.11355 -0.00005 -0.00025 0.00000 -0.00025 2.11330 A16 2.05684 -0.00005 0.00001 0.00000 0.00001 2.05685 A17 2.11063 0.00010 0.00027 0.00000 0.00027 2.11089 A18 1.77536 0.00019 -0.00027 0.00000 -0.00027 1.77509 A19 1.76915 0.00025 -0.00110 0.00000 -0.00110 1.76805 A20 2.12513 0.00003 -0.00062 0.00000 -0.00062 2.12451 A21 2.10266 -0.00004 0.00050 0.00000 0.00050 2.10316 A22 2.05516 0.00001 0.00018 0.00000 0.00018 2.05535 A23 2.09601 -0.00002 -0.00005 0.00000 -0.00005 2.09597 A24 2.11559 -0.00002 -0.00005 0.00000 -0.00005 2.11554 A25 2.07157 0.00003 0.00008 0.00000 0.00008 2.07166 A26 2.11344 -0.00000 -0.00019 0.00000 -0.00019 2.11325 A27 2.06939 0.00006 0.00011 0.00000 0.00011 2.06950 A28 2.10034 -0.00006 0.00008 0.00000 0.00008 2.10042 A29 2.05414 0.00008 0.00050 0.00000 0.00050 2.05464 A30 2.11520 -0.00020 -0.00107 0.00000 -0.00107 2.11413 A31 2.11309 0.00012 0.00050 0.00000 0.00050 2.11359 A32 2.11533 -0.00009 -0.00036 0.00000 -0.00036 2.11497 A33 2.09845 0.00012 0.00015 0.00000 0.00015 2.09860 A34 2.06936 -0.00003 0.00021 0.00000 0.00021 2.06957 A35 2.11263 0.00002 -0.00008 0.00000 -0.00008 2.11255 A36 2.09971 0.00015 0.00051 0.00000 0.00051 2.10023 A37 2.07084 -0.00017 -0.00043 0.00000 -0.00043 2.07041 A38 2.11204 0.00002 0.00008 0.00000 0.00008 2.11213 A39 2.10131 -0.00003 -0.00034 0.00000 -0.00034 2.10097 A40 2.06983 0.00002 0.00025 0.00000 0.00025 2.07008 A41 2.11457 -0.00006 -0.00033 0.00000 -0.00033 2.11424 A42 2.09625 -0.00004 -0.00023 0.00000 -0.00023 2.09603 A43 2.07230 0.00010 0.00056 0.00000 0.00056 2.07286 A44 1.77022 0.00011 0.00083 0.00000 0.00083 1.77105 A45 1.76636 0.00032 0.00083 0.00000 0.00083 1.76719 A46 2.10305 -0.00025 -0.00010 0.00000 -0.00010 2.10295 A47 2.12477 0.00011 -0.00036 0.00000 -0.00036 2.12441 A48 2.05522 0.00014 0.00044 0.00000 0.00044 2.05566 A49 2.10053 -0.00008 0.00001 0.00000 0.00001 2.10053 A50 2.11230 -0.00003 -0.00025 0.00000 -0.00025 2.11204 A51 2.07036 0.00012 0.00025 0.00000 0.00025 2.07061 A52 2.07020 0.00001 0.00001 0.00000 0.00001 2.07021 A53 2.11488 -0.00004 -0.00002 0.00000 -0.00002 2.11486 A54 2.09805 0.00002 0.00001 0.00000 0.00001 2.09806 A55 2.11382 0.00004 0.00016 0.00000 0.00017 2.11399 A56 2.05505 0.00006 0.00013 0.00000 0.00013 2.05518 A57 2.11318 -0.00011 -0.00022 0.00000 -0.00022 2.11296 A58 1.77453 0.00008 -0.00104 0.00000 -0.00103 1.77349 A59 1.77399 0.00015 -0.00166 0.00000 -0.00166 1.77233 A60 2.12714 0.00005 -0.00085 0.00000 -0.00085 2.12628 A61 2.10048 -0.00002 0.00085 0.00000 0.00085 2.10133 A62 2.05509 -0.00003 0.00010 0.00000 0.00010 2.05519 A63 2.09533 0.00008 0.00039 0.00000 0.00039 2.09572 A64 2.11533 -0.00002 -0.00004 0.00000 -0.00004 2.11529 A65 2.07251 -0.00006 -0.00036 0.00000 -0.00036 2.07216 A66 2.11426 -0.00005 -0.00036 0.00000 -0.00036 2.11390 A67 2.06924 -0.00001 -0.00011 0.00000 -0.00011 2.06913 A68 2.09966 0.00006 0.00048 0.00000 0.00048 2.10013 A69 2.11527 -0.00006 -0.00112 0.00000 -0.00112 2.11415 A70 2.11332 -0.00002 0.00056 0.00000 0.00056 2.11388 A71 2.05380 0.00008 0.00056 0.00000 0.00056 2.05436 A72 2.11510 -0.00005 -0.00036 0.00000 -0.00036 2.11474 A73 2.09982 -0.00006 -0.00019 0.00000 -0.00019 2.09963 A74 2.06825 0.00011 0.00054 0.00000 0.00054 2.06879 A75 2.11266 0.00008 0.00010 0.00000 0.00010 2.11275 A76 2.10020 -0.00003 -0.00027 0.00000 -0.00027 2.09994 A77 2.07032 -0.00004 0.00017 0.00000 0.00017 2.07049 A78 2.11300 -0.00003 0.00004 0.00000 0.00004 2.11305 A79 2.10049 0.00004 0.00018 0.00000 0.00018 2.10068 A80 2.06967 -0.00002 -0.00022 0.00000 -0.00022 2.06945 A81 2.11579 -0.00011 -0.00032 0.00000 -0.00032 2.11547 A82 2.09543 0.00011 0.00040 0.00000 0.00040 2.09583 A83 2.07193 -0.00001 -0.00008 0.00000 -0.00008 2.07185 D1 -1.43105 -0.00012 -0.00311 0.00000 -0.00311 -1.43417 D2 -1.60594 -0.00000 -0.01238 0.00000 -0.01238 -1.61832 D3 1.57958 -0.00002 -0.01256 0.00000 -0.01256 1.56703 D4 1.96647 0.00005 0.00119 0.00000 0.00119 1.96766 D5 -1.19832 -0.00004 -0.00059 0.00000 -0.00059 -1.19891 D6 -0.00883 -0.00008 -0.00329 0.00000 -0.00329 -0.01212 D7 3.12123 -0.00013 -0.00419 0.00000 -0.00419 3.11704 D8 -3.12808 0.00000 -0.00158 0.00000 -0.00158 -3.12966 D9 0.00198 -0.00004 -0.00248 0.00000 -0.00248 -0.00050 D10 -3.12937 0.00007 0.00245 0.00000 0.00245 -3.12692 D11 0.02444 0.00007 0.00245 0.00000 0.00245 0.02689 D12 -0.01037 -0.00002 0.00071 0.00000 0.00071 -0.00966 D13 -3.13973 -0.00002 0.00070 0.00000 0.00070 -3.13903 D14 -3.13611 -0.00002 -0.00071 0.00000 -0.00071 -3.13682 D15 0.00522 0.00007 0.00247 0.00000 0.00247 0.00769 D16 -1.64139 0.00011 0.00174 0.00000 0.00174 -1.63964 D17 -0.00586 -0.00007 -0.00159 0.00000 -0.00159 -0.00745 D18 3.13548 0.00003 0.00159 0.00000 0.00159 3.13707 D19 1.48887 0.00006 0.00086 0.00000 0.00086 1.48973 D20 -3.07547 -0.00002 -0.00116 0.00000 -0.00116 -3.07663 D21 -0.00405 -0.00004 -0.00061 0.00000 -0.00061 -0.00466 D22 0.06586 0.00007 0.00207 0.00000 0.00207 0.06793 D23 3.13728 0.00006 0.00262 0.00000 0.00262 3.13990 D24 -1.55496 0.00000 0.00076 0.00000 0.00076 -1.55420 D25 1.51646 -0.00002 0.00131 0.00000 0.00131 1.51777 D26 -1.52601 -0.00009 -0.00506 0.00000 -0.00506 -1.53106 D27 1.68792 -0.00007 -0.00562 0.00000 -0.00562 1.68231 D28 -0.00432 -0.00002 -0.00116 0.00000 -0.00116 -0.00549 D29 3.14056 0.00003 -0.00011 0.00000 -0.00011 3.14045 D30 3.06722 -0.00004 -0.00063 0.00000 -0.00063 3.06659 D31 -0.07109 0.00001 0.00042 0.00000 0.00042 -0.07066 D32 1.46700 -0.00001 -0.00216 0.00000 -0.00216 1.46485 D33 1.16132 -0.00008 0.00266 0.00000 0.00266 1.16398 D34 -2.00374 -0.00007 0.00591 0.00000 0.00591 -1.99783 D35 -0.01799 -0.00002 0.00183 0.00000 0.00183 -0.01616 D36 3.12867 0.00004 0.00378 0.00000 0.00378 3.13245 D37 -3.13673 -0.00002 -0.00134 0.00000 -0.00134 -3.13807 D38 0.00993 0.00004 0.00061 0.00000 0.00061 0.01054 D39 -3.11850 -0.00003 -0.00358 0.00000 -0.00358 -3.12207 D40 0.02733 -0.00006 -0.00396 0.00000 -0.00396 0.02337 D41 0.00055 -0.00002 -0.00046 0.00000 -0.00046 0.00009 D42 -3.13681 -0.00006 -0.00084 0.00000 -0.00084 -3.13765 D43 -0.01441 -0.00001 0.00028 0.00000 0.00028 -0.01412 D44 3.13303 -0.00003 -0.00038 0.00000 -0.00038 3.13265 D45 3.13218 0.00005 0.00221 0.00000 0.00221 3.13439 D46 -0.00357 0.00003 0.00155 0.00000 0.00155 -0.00202 D47 0.00787 -0.00004 -0.00130 0.00000 -0.00130 0.00657 D48 -3.09251 -0.00000 0.00065 0.00000 0.00065 -3.09187 D49 -3.13967 -0.00002 -0.00063 0.00000 -0.00063 -3.14029 D50 0.04314 0.00002 0.00132 0.00000 0.00132 0.04446 D51 0.00260 0.00006 0.00145 0.00000 0.00145 0.00405 D52 3.13388 0.00007 0.00122 0.00000 0.00122 3.13510 D53 3.10304 0.00001 -0.00053 0.00000 -0.00054 3.10250 D54 -0.04887 0.00002 -0.00076 0.00000 -0.00076 -0.04963 D55 -1.62988 0.00012 0.00126 0.00000 0.00126 -1.62862 D56 1.55432 0.00016 0.00327 0.00000 0.00327 1.55759 D57 -0.00683 -0.00003 -0.00059 0.00000 -0.00059 -0.00741 D58 3.13060 0.00001 -0.00021 0.00000 -0.00021 3.13040 D59 -3.13827 -0.00004 -0.00036 0.00000 -0.00036 -3.13863 D60 -0.00084 0.00000 0.00002 0.00000 0.00002 -0.00083 D61 0.01174 0.00005 0.00111 0.00000 0.00111 0.01285 D62 3.14127 0.00005 0.00111 0.00000 0.00111 -3.14080 D63 -3.13309 -0.00000 0.00008 0.00000 0.00008 -3.13301 D64 -0.00355 0.00000 0.00008 0.00000 0.00008 -0.00348 D65 -1.44372 0.00008 -0.00421 0.00000 -0.00421 -1.44793 D66 1.98684 -0.00000 0.00463 0.00000 0.00463 1.99147 D67 -1.17398 -0.00003 0.00377 0.00000 0.00377 -1.17021 D68 -0.02129 0.00005 -0.00010 0.00000 -0.00010 -0.02139 D69 3.12002 0.00003 0.00080 0.00000 0.00080 3.12082 D70 3.13879 0.00008 0.00073 0.00000 0.00073 3.13952 D71 -0.00309 0.00006 0.00163 0.00000 0.00163 -0.00146 D72 -3.13328 0.00005 0.00025 0.00000 0.00025 -3.13303 D73 0.01694 0.00002 0.00024 0.00000 0.00024 0.01718 D74 -0.01041 0.00001 -0.00060 0.00000 -0.00060 -0.01101 D75 3.13981 -0.00001 -0.00060 0.00000 -0.00060 3.13921 D76 -3.14068 0.00001 -0.00163 0.00000 -0.00163 3.14088 D77 0.01166 -0.00008 -0.00142 0.00000 -0.00142 0.01025 D78 0.00064 -0.00002 -0.00074 0.00000 -0.00074 -0.00011 D79 -3.13021 -0.00011 -0.00053 0.00000 -0.00053 -3.13074 D80 -3.09768 0.00009 -0.00152 0.00000 -0.00152 -3.09920 D81 -0.00653 0.00004 0.00011 0.00000 0.00011 -0.00642 D82 0.05483 -0.00001 -0.00130 0.00000 -0.00130 0.05352 D83 -3.13721 -0.00005 0.00033 0.00000 0.00033 -3.13688 D84 -1.52455 -0.00013 -0.00906 0.00000 -0.00905 -1.53360 D85 1.66917 -0.00009 -0.01076 0.00000 -0.01075 1.65842 D86 -0.00695 0.00002 0.00092 0.00000 0.00092 -0.00604 D87 3.14157 -0.00002 -0.00036 0.00000 -0.00036 3.14120 D88 3.08422 -0.00002 0.00256 0.00000 0.00256 3.08678 D89 -0.05045 -0.00007 0.00128 0.00000 0.00128 -0.04917 D90 1.46387 0.00006 0.00048 0.00000 0.00049 1.46436 D91 1.12791 0.00010 0.01097 0.00000 0.01097 1.13887 D92 -2.04769 0.00009 0.01479 0.00000 0.01479 -2.03290 D93 -0.02608 0.00002 0.00273 0.00000 0.00273 -0.02335 D94 3.12093 0.00002 0.00348 0.00000 0.00348 3.12441 D95 -3.13452 0.00003 -0.00101 0.00000 -0.00101 -3.13553 D96 0.01249 0.00002 -0.00026 0.00000 -0.00026 0.01223 D97 -3.10754 -0.00003 -0.00377 0.00000 -0.00377 -3.11131 D98 0.03296 -0.00002 -0.00303 0.00000 -0.00303 0.02992 D99 0.00143 -0.00003 -0.00012 0.00000 -0.00012 0.00131 D100 -3.14126 -0.00002 0.00062 0.00000 0.00062 -3.14064 D101 -0.01806 0.00001 0.00085 0.00000 0.00085 -0.01721 D102 3.13215 -0.00003 -0.00075 0.00000 -0.00075 3.13140 D103 3.12888 0.00000 0.00159 0.00000 0.00159 3.13047 D104 -0.00409 -0.00004 -0.00001 0.00000 -0.00001 -0.00410 D105 -3.09004 -0.00005 -0.00119 0.00000 -0.00119 -3.09123 D106 0.00907 -0.00003 -0.00102 0.00000 -0.00102 0.00805 D107 0.04278 -0.00000 0.00043 0.00000 0.00043 0.04321 D108 -3.14129 0.00001 0.00061 0.00000 0.00061 -3.14069 D109 3.10401 0.00004 0.00077 0.00000 0.00077 3.10478 D110 -0.04316 -0.00002 -0.00112 0.00000 -0.00112 -0.04429 D111 0.00485 0.00002 0.00063 0.00000 0.00063 0.00549 D112 3.14086 -0.00003 -0.00126 0.00000 -0.00126 3.13961 D113 -0.01015 0.00001 -0.00008 0.00000 -0.00008 -0.01023 D114 3.13252 -0.00000 -0.00080 0.00000 -0.00080 3.13172 D115 3.13692 0.00007 0.00178 0.00000 0.00178 3.13871 D116 -0.00359 0.00006 0.00106 0.00000 0.00106 -0.00253 D117 0.01567 -0.00005 -0.00068 0.00000 -0.00068 0.01499 D118 -3.13443 -0.00003 -0.00068 0.00000 -0.00068 -3.13510 D119 -3.13273 -0.00000 0.00058 0.00000 0.00058 -3.13215 D120 0.00036 0.00002 0.00059 0.00000 0.00059 0.00094 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.049455 0.001800 NO RMS Displacement 0.011919 0.001200 NO Predicted change in Energy=-6.032584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.507967 -2.302580 -0.556652 2 16 0 4.240944 -1.430691 1.360791 3 6 0 3.715748 0.209793 0.922950 4 6 0 2.419191 0.636914 1.204153 5 9 0 1.548632 -0.188674 1.795519 6 6 0 2.007471 1.922923 0.893600 7 9 0 0.753863 2.283667 1.189857 8 6 0 2.872376 2.828159 0.282161 9 16 0 2.375930 4.505237 -0.026710 10 16 0 1.451271 4.337042 -1.929064 11 6 0 -0.188474 3.818890 -1.475022 12 6 0 -1.055776 4.658351 -0.774343 13 9 0 -0.655906 5.882691 -0.409328 14 6 0 -2.333607 4.248011 -0.435735 15 6 0 -2.804989 2.984590 -0.798719 16 6 0 -1.941202 2.148310 -1.506757 17 6 0 -0.656803 2.555050 -1.834923 18 9 0 0.132898 1.706999 -2.503627 19 9 0 -2.338601 0.923272 -1.873730 20 9 0 -3.117300 5.091886 0.245494 21 6 0 4.170455 2.399468 -0.002835 22 6 0 4.584851 1.119607 0.318027 23 9 0 5.840910 0.755918 0.024873 24 9 0 5.043512 3.227704 -0.591232 25 16 0 -4.470181 2.484439 -0.430393 26 16 0 -4.212818 1.498471 1.431542 27 6 0 -3.695118 -0.117602 0.899785 28 6 0 -2.409043 -0.578484 1.184538 29 9 0 -1.541958 0.200222 1.840088 30 6 0 -2.002115 -1.846155 0.796439 31 9 0 -0.757530 -2.238927 1.093736 32 6 0 -2.859248 -2.697768 0.098652 33 16 0 -2.358897 -4.345194 -0.342237 34 16 0 -1.412902 -4.018043 -2.212630 35 6 0 0.222766 -3.538752 -1.705263 36 6 0 1.076699 -4.422461 -1.043375 37 9 0 0.663334 -5.661488 -0.749442 38 6 0 2.354517 -4.041996 -0.672249 39 6 0 2.841512 -2.766365 -0.965393 40 6 0 1.991986 -1.886001 -1.636351 41 6 0 0.705825 -2.262142 -1.994114 42 9 0 -0.069552 -1.373649 -2.626004 43 9 0 2.404847 -0.649380 -1.941329 44 9 0 3.124302 -4.927912 -0.029503 45 6 0 -4.144424 -2.233674 -0.189367 46 6 0 -4.555351 -0.973974 0.210805 47 9 0 -5.800356 -0.579881 -0.083961 48 9 0 -5.009053 -3.006978 -0.856429 49 17 0 2.920695 2.621556 4.146194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123224 0.000000 3 C 3.021399 1.777280 0.000000 4 C 4.012985 2.760129 1.393761 0.000000 5 F 4.331163 2.996688 2.369926 1.337603 0.000000 6 C 5.119627 4.056278 2.419480 1.385559 2.341545 7 F 6.178774 5.097588 3.625597 2.342075 2.666637 8 C 5.450068 4.601546 2.824487 2.420124 3.625442 9 S 7.153517 6.374848 4.598674 4.059658 5.102719 10 S 7.437170 7.202234 5.504182 4.944175 5.862091 11 C 7.769965 7.430995 5.832564 4.909467 5.456606 12 C 8.913876 8.348082 6.740765 5.671137 6.072955 13 F 9.679150 8.977640 7.284785 6.291082 6.825160 14 C 9.472698 8.871296 7.399184 6.190181 6.303527 15 C 9.027298 8.590889 7.292713 6.067548 5.979440 16 C 7.893345 7.697467 6.454642 5.352231 5.342795 17 C 7.204540 7.077192 5.676733 4.730430 5.056884 18 F 6.245692 6.454059 5.178791 4.485516 4.907193 19 F 7.682207 7.700238 6.707131 5.673794 5.459889 20 F 10.652055 9.896043 8.425220 7.170672 7.215111 21 C 4.746566 4.066272 2.420436 2.762307 4.099575 22 C 3.533036 2.776626 1.396077 2.389204 3.621217 23 F 3.386637 3.020898 2.370887 3.621191 4.738258 24 F 5.556262 5.114211 3.628152 4.101544 5.438971 25 S 10.175393 9.717010 8.603196 7.317686 6.951713 26 S 9.718693 8.947127 8.048697 6.691601 6.014419 27 C 8.613126 8.057159 7.418131 6.168201 5.320178 28 C 7.338207 6.706687 6.180848 4.978897 4.023486 29 F 6.972085 6.027566 5.337107 4.035568 3.115280 30 C 6.664859 6.282268 6.077573 5.087220 4.043910 31 F 5.518450 5.070434 5.102511 4.286514 3.164556 32 C 7.406852 7.321967 7.236294 6.340675 5.348300 33 S 7.167431 7.412997 7.697397 7.074097 6.092244 34 S 6.382928 7.171450 7.349117 6.930221 6.284903 35 C 4.605472 5.476345 5.758474 5.543029 5.023586 36 C 4.062560 4.974248 5.682323 5.696573 5.119277 37 F 5.108878 5.928913 6.825399 6.824180 6.100186 38 C 2.770610 3.809301 4.740815 5.041554 4.646226 39 C 1.777425 3.025486 3.631480 4.058028 3.992326 40 C 2.769377 3.774649 3.730111 3.823096 3.854246 41 C 4.064999 4.944063 4.866144 4.644250 4.401239 42 F 5.108699 5.871810 5.425022 4.990622 4.855157 43 F 3.012228 3.858198 3.265078 3.398355 3.861268 44 F 3.014097 3.925603 5.258611 5.743377 5.317313 45 C 8.660458 8.565172 8.306027 7.298165 6.366528 46 C 9.192275 8.882897 8.385675 7.226751 6.355047 47 F 10.461963 10.180319 9.601755 8.408376 7.595598 48 F 9.547760 9.641741 9.467627 8.526591 7.614387 49 Cl 6.991660 5.091388 4.103415 3.584120 3.912240 6 7 8 9 10 6 C 0.000000 7 F 1.337699 0.000000 8 C 1.393330 2.368223 0.000000 9 S 2.766059 3.007742 1.776078 0.000000 10 S 3.755631 3.798736 3.030805 2.121847 0.000000 11 C 3.745296 3.216596 3.665793 3.024045 1.778595 12 C 4.432616 3.573793 4.460513 3.515537 2.778832 13 F 4.946813 4.183039 4.717742 3.351985 3.023048 14 C 5.100797 4.004206 5.443676 4.734258 4.069798 15 C 5.210649 4.136564 5.781457 5.454382 4.606795 16 C 4.626504 3.814895 5.180053 5.136465 4.059281 17 C 3.865589 3.348570 4.124528 4.033650 2.761944 18 F 3.886104 3.789455 4.064770 4.358491 2.997559 19 F 5.248406 4.560654 5.952372 6.202318 5.100982 20 F 6.060170 4.874815 6.403282 5.531169 5.115695 21 C 2.389391 3.620638 1.396426 2.766795 3.854674 22 C 2.760341 4.097754 2.419299 4.057175 5.022014 23 F 4.100224 5.437761 3.629404 5.105502 5.992600 24 F 3.622806 4.739681 2.374086 3.011108 3.990567 25 S 6.635377 5.473221 7.385053 7.149532 6.382926 26 S 6.257918 5.034169 7.299939 7.387742 7.171685 27 C 6.056674 5.063957 7.224329 7.686784 7.370995 28 C 5.084022 4.265666 6.349243 7.085712 6.982760 29 F 4.057337 3.167702 5.368382 6.112931 6.346590 30 C 5.503833 4.980524 6.773061 7.757901 7.588555 31 F 5.000628 4.769423 6.285716 7.520487 7.567000 32 C 6.757787 6.249799 7.963733 8.905396 8.495926 33 S 7.738330 7.481870 8.900173 10.042324 9.613357 34 S 7.526134 7.482201 8.453287 9.580177 8.836931 35 C 6.306279 6.524135 7.176896 8.494670 7.974174 36 C 6.699411 7.075570 7.586368 9.078844 8.812131 37 F 7.875886 8.178909 8.832790 10.335261 10.098661 38 C 6.176777 6.785539 6.955437 8.571603 8.520781 39 C 5.112817 5.874198 5.732018 7.346706 7.302042 40 C 4.572613 5.187150 5.165179 6.601991 6.253345 41 C 5.248613 5.550166 5.982184 7.242744 6.641472 42 F 5.250622 5.349277 5.896401 6.877355 5.950683 43 F 3.848568 4.597046 4.154006 5.498789 5.076797 44 F 7.002383 7.688477 7.766417 9.462789 9.604517 45 C 7.503062 6.804545 8.664870 9.378400 8.804128 46 C 7.206168 6.305436 8.344605 8.838599 8.298521 47 F 8.257229 7.265006 9.325506 9.628778 8.953583 48 F 8.752036 8.086371 9.872290 10.566919 9.839764 49 Cl 3.449845 3.680932 3.869855 4.610657 6.481578 11 12 13 14 15 11 C 0.000000 12 C 1.395658 0.000000 13 F 2.369276 1.338708 0.000000 14 C 2.421953 1.384155 2.342553 0.000000 15 C 2.828355 2.421119 3.628935 1.396492 0.000000 16 C 2.421549 2.760565 4.099017 2.389522 1.395282 17 C 1.395046 2.389119 3.620154 2.763244 2.423412 18 F 2.370947 3.621305 4.737584 4.100800 3.629067 19 F 3.628583 4.099403 5.437993 3.622395 2.371118 20 F 3.627495 2.340492 2.666950 1.338049 2.372470 21 C 4.814805 5.745543 5.965889 6.775495 7.045042 22 C 5.769383 6.747789 7.119097 7.630211 7.702923 23 F 6.927117 7.964422 8.287397 8.901101 8.966429 24 F 5.338938 6.267503 6.290104 7.448966 7.855007 25 S 4.604891 4.062308 5.108546 2.770408 1.777267 26 S 5.479763 4.981735 5.938165 3.818132 3.027309 27 C 5.782061 5.707763 6.852306 4.764022 3.647032 28 C 5.598311 5.752650 6.881909 5.091761 4.097021 29 F 5.090838 5.191005 6.175387 4.710698 4.038720 30 C 6.367226 6.758070 7.937330 6.226315 5.150266 31 F 6.604505 7.152001 8.260157 6.848625 5.921031 32 C 7.216392 7.624114 8.873389 6.986109 5.753035 33 S 8.523274 9.107616 10.368910 8.593751 7.357521 34 S 7.966229 8.802046 10.092050 8.504864 7.278319 35 C 7.372721 8.348280 9.550659 8.293396 7.248663 36 C 8.349063 9.331719 10.469006 9.336836 8.366109 37 F 9.546183 10.462076 11.624291 10.357521 9.315920 38 C 8.300890 9.345403 10.374544 9.526734 8.718337 39 C 7.266782 8.387596 9.345978 8.732918 8.061281 40 C 6.109518 7.270520 8.298764 7.601206 6.887326 41 C 6.168320 7.244605 8.408576 7.351787 6.425183 42 F 5.319903 6.386417 7.609989 6.444090 5.460389 43 F 5.187311 6.442808 7.374495 6.978839 6.453967 44 F 9.464172 10.484478 11.458768 10.684164 9.917453 45 C 7.344112 7.575087 8.837053 6.734389 5.421778 46 C 6.699491 6.703777 7.912275 5.711681 4.444450 47 F 7.264810 7.101179 8.266563 5.954044 4.710473 48 F 8.379326 8.625103 9.908380 7.744021 6.384365 49 Cl 6.534418 6.646243 6.646793 7.158710 7.574129 16 17 18 19 20 16 C 0.000000 17 C 1.386654 0.000000 18 F 2.343158 1.337902 0.000000 19 F 1.339146 2.343640 2.668202 0.000000 20 F 3.621911 4.100942 5.438650 4.740763 0.000000 21 C 6.298984 5.165575 4.799515 6.931609 7.773169 22 C 6.854008 5.845564 5.303457 7.264746 8.666452 23 F 8.052695 6.993996 6.315004 8.398636 9.954839 24 F 7.126675 5.873059 5.484882 7.839056 8.412737 25 S 2.768985 4.064423 5.107939 3.010664 3.014281 26 S 3.770429 4.942812 5.866369 3.842963 3.939481 27 C 3.741928 4.883958 5.437471 3.258211 5.282115 28 C 3.859709 4.691111 5.028664 3.407820 5.791074 29 F 3.893047 4.453584 4.893197 3.866508 5.380782 30 C 4.611309 5.301370 5.298454 3.861703 7.048659 31 F 5.235598 5.618665 5.413337 4.615749 7.747829 32 C 5.186966 6.015112 5.926784 4.156115 7.795311 33 S 6.610308 7.262134 6.892727 5.486585 9.485731 34 S 6.229066 6.627209 5.937195 5.038687 9.588439 35 C 6.088089 6.158317 5.306917 5.147683 9.457770 36 C 7.245514 7.233065 6.371293 6.397704 10.477291 37 F 8.267410 8.392409 7.592966 7.323571 11.441947 38 C 7.580863 7.344444 6.429656 6.937059 10.686947 39 C 6.879059 6.427421 5.451031 6.424333 9.936086 40 C 5.635816 5.174789 4.137394 5.167431 8.850823 41 C 5.166850 5.008735 4.042515 4.407933 8.585677 42 F 4.142461 4.050352 3.089718 3.315169 7.703079 43 F 5.186912 4.433215 3.321213 4.997809 8.260657 44 F 8.826920 8.576188 7.687121 8.214671 11.808030 45 C 5.078532 6.148433 6.259408 4.008040 7.409988 46 C 4.419554 5.642490 6.044455 3.585918 6.234089 47 F 4.935631 6.272942 6.803537 4.176900 6.283015 48 F 6.034205 7.129914 7.167601 4.859329 8.389551 49 Cl 7.471135 6.969697 7.268312 8.172138 7.601012 21 22 23 24 25 21 C 0.000000 22 C 1.383012 0.000000 23 F 2.343597 1.340109 0.000000 24 F 1.339557 2.341195 2.669299 0.000000 25 S 8.651624 9.187845 10.464876 9.544038 0.000000 26 S 8.552689 8.875947 10.178779 9.631277 2.122539 27 C 8.307683 8.392080 9.615837 9.475118 3.023362 28 C 7.319006 7.249063 8.437249 8.554590 4.029614 29 F 6.392551 6.379633 7.623026 7.644957 4.352840 30 C 7.534240 7.239665 8.299345 8.792641 5.133275 31 F 6.855816 6.357870 7.324682 8.147101 6.198140 32 C 8.683826 8.368697 9.360883 9.901554 5.452547 33 S 9.393513 8.860905 9.664002 10.592754 7.149069 34 S 8.788715 8.292932 8.967436 9.839465 7.403080 35 C 7.331096 6.694908 7.280185 8.382457 7.741310 36 C 7.562590 6.698885 7.117194 8.629314 8.879690 37 F 8.822490 7.905760 8.281905 9.911040 9.633841 38 C 6.725935 5.709394 5.971674 7.751503 9.446128 39 C 5.420188 4.448278 4.731119 6.396691 9.017650 40 C 5.077336 4.424502 4.955160 6.045995 7.893965 41 C 6.139988 5.641725 6.289204 7.135966 7.194879 42 F 6.252606 6.045421 6.818780 7.173296 6.250687 43 F 4.021269 3.603668 4.200873 4.880276 7.705177 44 F 7.401733 6.231089 6.299907 8.397200 10.619784 45 C 9.520400 9.364945 10.425471 10.696089 4.735483 46 C 9.357641 9.377520 10.540841 10.508831 3.518382 47 F 10.406737 10.531020 11.718160 11.504108 3.358488 48 F 10.687452 10.509569 11.517715 11.831975 5.534217 49 Cl 4.338855 4.436229 5.384566 5.226564 8.694193 26 27 28 29 30 26 S 0.000000 27 C 1.778333 0.000000 28 C 2.761948 1.395523 0.000000 29 F 2.997641 2.370924 1.337148 0.000000 30 C 4.059198 2.421742 1.386796 2.342778 0.000000 31 F 5.101105 3.628644 2.343675 2.668673 1.338525 32 C 4.606209 2.828029 2.423468 3.628526 1.395288 33 S 6.382142 4.604415 4.064685 5.107910 2.769309 34 S 7.179933 5.487174 4.935951 5.851063 3.757494 35 C 7.408614 5.817247 4.903118 5.446438 3.751466 36 C 8.316348 6.714009 5.647137 6.044909 4.416035 37 F 8.933004 7.242287 6.246336 6.777066 4.904195 38 C 8.846049 7.380395 6.175360 6.284167 5.094997 39 C 8.584736 7.295366 6.080901 5.990506 5.235605 40 C 7.704947 6.473204 5.388513 5.378356 4.676847 41 C 7.076042 5.687002 4.758249 5.081029 3.910647 42 F 6.471430 5.210909 4.541557 4.958934 3.958684 43 F 7.731948 6.750133 5.740175 5.531564 5.324374 44 F 9.862371 8.396853 7.142081 7.181024 6.038175 45 C 4.069512 2.421959 2.763841 4.100654 2.389869 46 C 2.778581 1.395732 2.389813 3.621303 2.760920 47 F 3.022677 2.369280 3.620787 4.737561 4.099414 48 F 5.115454 3.627562 4.101607 5.438573 3.622313 49 Cl 7.714769 7.862006 6.886056 5.576402 7.444150 31 32 33 34 35 31 F 0.000000 32 C 2.370221 0.000000 33 S 3.010442 1.777286 0.000000 34 S 3.811407 3.029367 2.121392 0.000000 35 C 3.238043 3.668811 3.028725 1.778357 0.000000 36 C 3.563630 4.446400 3.507262 2.780077 1.395793 37 F 4.138851 4.680971 3.321495 3.025325 2.369326 38 C 4.006818 5.439171 4.734670 4.070232 2.421721 39 C 4.179869 5.799617 5.470400 4.606771 2.828749 40 C 3.890729 5.215714 5.162610 4.058444 2.422081 41 C 3.417128 4.156823 4.057132 2.760424 1.395175 42 F 3.880526 4.118185 4.391670 2.994710 2.370840 43 F 4.662500 6.005674 6.237740 5.098697 3.628454 44 F 4.853959 6.386927 5.522937 5.116652 3.627237 45 C 3.621800 1.396430 2.769475 3.839112 4.803491 46 C 4.099161 2.420911 4.061452 5.001437 5.751505 47 F 5.437785 3.628900 5.107635 5.966736 6.903734 48 F 4.740094 2.372646 3.013062 3.974146 5.326841 49 Cl 6.816974 8.836603 9.826277 10.163611 8.914469 36 37 38 39 40 36 C 0.000000 37 F 1.338826 0.000000 38 C 1.383945 2.342821 0.000000 39 C 2.421425 3.629440 1.396543 0.000000 40 C 2.760978 4.099540 2.389400 1.395320 0.000000 41 C 2.389232 3.620300 2.762859 2.423565 1.386971 42 F 3.621306 4.737527 4.100407 3.629267 2.343471 43 F 4.099566 5.438262 3.622560 2.371656 1.338917 44 F 2.340105 2.666985 1.338110 2.372371 3.621784 45 C 5.725404 5.931116 6.763093 7.049062 6.314283 46 C 6.721980 7.080222 7.611755 7.701278 6.863775 47 F 7.935981 8.248933 8.878867 8.957652 8.052110 48 F 6.250993 6.263693 7.438235 7.855007 7.132981 49 Cl 8.941483 9.882902 8.242626 7.427266 7.390426 41 42 43 44 45 41 C 0.000000 42 F 1.337876 0.000000 43 F 2.343174 2.667583 0.000000 44 F 4.100617 5.438317 4.741153 0.000000 45 C 5.175214 4.825083 6.962206 7.753635 0.000000 46 C 5.848163 5.322558 7.292558 8.641090 1.384139 47 F 6.986349 6.319349 8.413086 9.927631 2.342702 48 F 5.874430 5.495255 7.855011 8.397931 1.338116 49 Cl 8.152271 8.412248 6.929867 8.629737 9.606573 46 47 48 49 46 C 0.000000 47 F 1.338744 0.000000 48 F 2.340499 2.667146 0.000000 49 Cl 9.181851 10.207848 10.935608 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.145947 4.553303 -0.459225 2 16 0 -2.622376 3.615710 1.385231 3 6 0 -3.068215 1.984820 0.837374 4 6 0 -2.275742 0.886258 1.165579 5 9 0 -1.160686 1.048143 1.886429 6 6 0 -2.628727 -0.393415 0.768575 7 9 0 -1.835718 -1.413550 1.114839 8 6 0 -3.781823 -0.623238 0.020964 9 16 0 -4.285590 -2.272507 -0.403987 10 16 0 -3.229877 -2.591474 -2.216709 11 6 0 -1.642625 -3.114734 -1.608244 12 6 0 -1.478836 -4.323131 -0.929415 13 9 0 -2.534532 -5.114939 -0.704280 14 6 0 -0.236601 -4.724967 -0.469779 15 6 0 0.899490 -3.941793 -0.684546 16 6 0 0.737578 -2.737742 -1.370737 17 6 0 -0.509129 -2.329589 -1.820115 18 9 0 -0.607886 -1.159426 -2.461167 19 9 0 1.791851 -1.943884 -1.597920 20 9 0 -0.141757 -5.888736 0.183690 21 6 0 -4.574255 0.477616 -0.310969 22 6 0 -4.228025 1.753387 0.095543 23 9 0 -5.021716 2.777225 -0.247538 24 9 0 -5.693166 0.314869 -1.029277 25 16 0 2.506623 -4.491220 -0.161161 26 16 0 2.651683 -3.601939 1.760637 27 6 0 3.193443 -1.960337 1.343374 28 6 0 2.368140 -0.860445 1.581276 29 9 0 1.149193 -1.030836 2.103865 30 6 0 2.789321 0.426679 1.282745 31 9 0 1.958363 1.446553 1.529755 32 6 0 4.045644 0.664164 0.724103 33 16 0 4.609568 2.318379 0.401130 34 16 0 3.849693 2.655183 -1.550653 35 6 0 2.185012 3.173319 -1.200050 36 6 0 1.911614 4.361239 -0.520095 37 9 0 2.916289 5.133631 -0.088244 38 6 0 0.610431 4.761971 -0.271821 39 6 0 -0.475282 4.001351 -0.711156 40 6 0 -0.202647 2.819014 -1.400118 41 6 0 1.101516 2.409499 -1.634942 42 9 0 1.304624 1.261245 -2.290817 43 9 0 -1.204376 2.048711 -1.842692 44 9 0 0.409298 5.904537 0.394985 45 6 0 4.868752 -0.437738 0.482606 46 6 0 4.454045 -1.721022 0.794121 47 9 0 5.284334 -2.742313 0.549536 48 9 0 6.083875 -0.269973 -0.052076 49 17 0 -4.117696 -0.565604 3.875785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513607 0.0489148 0.0306509 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.9013449585 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.7257680612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999652 0.000357 -0.000070 0.026365 Ang= 3.02 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81307308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 5190. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 5171 4997. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 5190. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3198 2271. Error on total polarization charges = 0.03220 SCF Done: E(RB3LYP) = -6158.91728627 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003028 0.000035919 0.000014857 2 16 0.000019033 -0.000045199 0.000015299 3 6 0.000006803 0.000055539 -0.000008507 4 6 -0.000030340 0.000039534 0.000052417 5 9 0.000005003 -0.000022540 -0.000002083 6 6 0.000045521 0.000030790 0.000031161 7 9 0.000046675 0.000014393 -0.000016938 8 6 -0.000046759 -0.000018049 0.000034078 9 16 0.000008369 0.000017394 0.000016085 10 16 -0.000001548 -0.000037297 0.000020937 11 6 -0.000011787 -0.000007748 0.000019792 12 6 0.000023026 -0.000016846 -0.000006065 13 9 0.000001130 0.000009616 -0.000002250 14 6 -0.000047184 0.000006158 0.000015521 15 6 0.000003827 0.000044754 0.000023946 16 6 0.000010342 -0.000017717 -0.000050047 17 6 0.000035548 -0.000034182 -0.000007813 18 9 -0.000073342 0.000047499 -0.000009231 19 9 0.000003313 0.000006588 0.000003303 20 9 0.000008998 -0.000021622 -0.000003721 21 6 -0.000003941 -0.000006053 -0.000008542 22 6 0.000040728 -0.000007792 -0.000008373 23 9 -0.000030131 0.000010440 0.000022989 24 9 -0.000013254 -0.000017288 0.000018215 25 16 -0.000000782 0.000006875 0.000008528 26 16 0.000052276 -0.000001537 -0.000024314 27 6 0.000006728 -0.000053468 -0.000037547 28 6 -0.000009116 0.000029319 0.000030263 29 9 -0.000068234 0.000017444 0.000012267 30 6 0.000004496 -0.000020683 -0.000105443 31 9 -0.000019093 0.000016017 0.000012173 32 6 0.000009921 0.000058076 0.000033962 33 16 -0.000001010 0.000005595 -0.000000986 34 16 -0.000005422 -0.000016758 0.000046107 35 6 0.000000781 0.000026621 0.000024458 36 6 -0.000018666 0.000014485 -0.000027239 37 9 -0.000006342 -0.000008886 0.000001752 38 6 0.000061211 -0.000030645 -0.000008653 39 6 -0.000064651 -0.000022689 -0.000045166 40 6 0.000015549 -0.000032748 -0.000040776 41 6 -0.000046223 -0.000000137 0.000042745 42 9 0.000059238 0.000008662 -0.000026126 43 9 0.000036097 -0.000032842 0.000020129 44 9 0.000003267 0.000003323 0.000005502 45 6 -0.000004054 -0.000041592 -0.000036277 46 6 -0.000003268 0.000043012 0.000001237 47 9 0.000001131 -0.000018516 -0.000003755 48 9 0.000004743 0.000004765 -0.000011321 49 17 -0.000005583 -0.000019983 -0.000036551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105443 RMS 0.000028602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323182 RMS 0.000050089 Search for a local minimum. Step number 39 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 DE= -1.50D-05 DEPred=-6.03D-06 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.4142D-01 1.2363D-01 Trust test= 2.48D+00 RLast= 4.12D-02 DXMaxT set to 1.24D-01 ITU= 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 ITU= -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00215 0.00546 0.00667 0.00936 Eigenvalues --- 0.00946 0.01149 0.01429 0.01559 0.01644 Eigenvalues --- 0.01724 0.01870 0.01948 0.02056 0.02080 Eigenvalues --- 0.02131 0.02181 0.02220 0.02287 0.02304 Eigenvalues --- 0.02307 0.02334 0.02346 0.02358 0.02376 Eigenvalues --- 0.02394 0.02408 0.02424 0.02441 0.02472 Eigenvalues --- 0.02473 0.02503 0.02513 0.02561 0.02576 Eigenvalues --- 0.02649 0.02685 0.02870 0.02890 0.03045 Eigenvalues --- 0.03311 0.03847 0.04698 0.05683 0.08879 Eigenvalues --- 0.10219 0.11662 0.12650 0.14418 0.16374 Eigenvalues --- 0.17521 0.19917 0.20511 0.22314 0.23508 Eigenvalues --- 0.24010 0.24693 0.24818 0.24858 0.24926 Eigenvalues --- 0.24967 0.24980 0.24986 0.24992 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25003 Eigenvalues --- 0.25005 0.25016 0.25025 0.25044 0.25052 Eigenvalues --- 0.25072 0.25133 0.25211 0.25254 0.25373 Eigenvalues --- 0.25401 0.25775 0.26072 0.26313 0.26589 Eigenvalues --- 0.26930 0.27541 0.27612 0.28148 0.28467 Eigenvalues --- 0.28999 0.29292 0.29421 0.29615 0.29891 Eigenvalues --- 0.30267 0.30685 0.30954 0.32006 0.32943 Eigenvalues --- 0.38045 0.42803 0.43445 0.44125 0.44691 Eigenvalues --- 0.44778 0.45000 0.45398 0.46272 0.46821 Eigenvalues --- 0.47416 0.47907 0.48028 0.48389 0.49035 Eigenvalues --- 0.49261 0.49579 0.49840 0.50095 0.50548 Eigenvalues --- 0.50827 0.51038 0.52289 0.52515 0.52949 Eigenvalues --- 0.53892 0.54032 0.54686 0.54885 0.55531 Eigenvalues --- 0.55764 0.56495 0.56522 0.56823 0.56963 Eigenvalues --- 0.57000 0.58116 0.58366 0.59466 0.59651 Eigenvalues --- 0.63297 Eigenvalue 1 is 1.27D-05 Eigenvector: R10 D3 D2 D7 D10 1 -0.52593 -0.38387 -0.22843 -0.20247 0.19227 D109 D16 D105 D90 D11 1 0.17096 0.15860 -0.14521 0.14367 0.14235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 RFO step: Lambda=-3.78165412D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.33824 0.03112 0.03369 -0.61495 0.21190 Iteration 1 RMS(Cart)= 0.00994248 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01231 0.00003 0.00023 0.00039 0.00062 4.01293 R2 3.35885 0.00002 -0.00040 0.00023 -0.00017 3.35868 R3 3.35857 0.00007 -0.00010 0.00026 0.00016 3.35873 R4 2.63383 0.00002 0.00017 -0.00024 -0.00007 2.63375 R5 2.63820 -0.00001 -0.00012 0.00015 0.00004 2.63824 R6 2.52770 0.00001 -0.00006 0.00003 -0.00002 2.52768 R7 2.61833 -0.00001 -0.00026 0.00021 -0.00006 2.61827 R8 2.52788 -0.00005 -0.00017 0.00001 -0.00017 2.52772 R9 2.63301 -0.00009 -0.00013 -0.00012 -0.00025 2.63276 R10 6.51926 -0.00004 -0.01378 -0.00085 -0.01463 6.50463 R11 3.35630 0.00001 -0.00036 0.00030 -0.00006 3.35624 R12 2.63886 0.00002 -0.00001 0.00008 0.00007 2.63893 R13 4.00971 0.00005 -0.00009 0.00033 0.00024 4.00995 R14 3.36106 0.00004 0.00016 -0.00005 0.00011 3.36117 R15 2.63741 0.00001 0.00008 0.00006 0.00014 2.63755 R16 2.63625 0.00000 -0.00000 -0.00007 -0.00007 2.63618 R17 2.52979 0.00001 0.00003 -0.00000 0.00003 2.52982 R18 2.61567 0.00004 -0.00003 0.00005 0.00003 2.61570 R19 2.63899 -0.00003 0.00004 -0.00006 -0.00003 2.63896 R20 2.52855 -0.00002 0.00008 -0.00010 -0.00002 2.52852 R21 2.63670 0.00001 0.00007 -0.00004 0.00002 2.63672 R22 3.35855 -0.00002 -0.00025 -0.00000 -0.00025 3.35830 R23 2.62040 -0.00003 -0.00006 -0.00003 -0.00009 2.62030 R24 2.53062 -0.00001 0.00011 -0.00002 0.00009 2.53071 R25 2.52827 -0.00007 -0.00009 -0.00004 -0.00014 2.52813 R26 2.61351 0.00001 0.00003 0.00003 0.00006 2.61357 R27 2.53140 -0.00002 0.00008 -0.00009 -0.00002 2.53138 R28 2.53244 -0.00003 0.00008 -0.00010 -0.00002 2.53242 R29 4.01102 -0.00003 0.00029 -0.00008 0.00022 4.01124 R30 3.36056 -0.00001 -0.00030 0.00006 -0.00024 3.36033 R31 2.63716 -0.00008 0.00001 -0.00004 -0.00004 2.63712 R32 2.63755 -0.00001 0.00005 -0.00010 -0.00005 2.63750 R33 2.52684 -0.00002 0.00006 -0.00010 -0.00004 2.52680 R34 2.62066 0.00000 -0.00006 -0.00004 -0.00010 2.62056 R35 2.52944 -0.00002 -0.00010 0.00001 -0.00009 2.52935 R36 2.63671 -0.00004 -0.00002 -0.00006 -0.00008 2.63663 R37 3.35858 0.00002 -0.00017 0.00017 0.00000 3.35858 R38 2.63887 0.00002 0.00003 0.00002 0.00005 2.63892 R39 4.00885 -0.00002 -0.00009 0.00008 -0.00001 4.00884 R40 3.36061 0.00002 0.00008 -0.00011 -0.00003 3.36057 R41 2.63767 0.00003 0.00015 -0.00004 0.00012 2.63778 R42 2.63650 -0.00001 -0.00001 -0.00012 -0.00013 2.63637 R43 2.53002 0.00001 -0.00000 0.00004 0.00003 2.53005 R44 2.61528 0.00005 -0.00007 0.00012 0.00005 2.61533 R45 2.63908 -0.00001 0.00008 -0.00004 0.00004 2.63913 R46 2.52866 0.00000 0.00009 -0.00006 0.00003 2.52870 R47 2.63677 -0.00008 -0.00009 -0.00009 -0.00018 2.63660 R48 2.62099 -0.00003 -0.00006 -0.00006 -0.00011 2.62088 R49 2.53019 -0.00002 0.00014 -0.00009 0.00006 2.53024 R50 2.52822 -0.00002 -0.00003 -0.00001 -0.00004 2.52818 R51 2.61564 0.00003 -0.00006 0.00012 0.00006 2.61570 R52 2.52867 -0.00000 0.00010 -0.00006 0.00003 2.52871 R53 2.52986 -0.00001 0.00011 -0.00013 -0.00001 2.52985 A1 1.76900 0.00010 -0.00054 0.00034 -0.00020 1.76880 A2 1.76575 0.00018 -0.00062 0.00099 0.00038 1.76613 A3 2.10372 -0.00005 0.00042 -0.00048 -0.00006 2.10367 A4 2.12271 0.00006 -0.00023 0.00042 0.00021 2.12291 A5 2.05649 -0.00001 -0.00021 0.00007 -0.00014 2.05635 A6 2.10075 -0.00003 0.00012 -0.00032 -0.00019 2.10056 A7 2.11255 0.00000 0.00012 -0.00005 0.00007 2.11262 A8 2.06982 0.00003 -0.00028 0.00038 0.00011 2.06992 A9 2.07046 0.00003 0.00005 0.00011 0.00016 2.07062 A10 2.11404 0.00002 0.00005 0.00009 0.00015 2.11419 A11 1.46860 -0.00003 -0.00261 -0.00010 -0.00272 1.46588 A12 2.09868 -0.00005 -0.00010 -0.00021 -0.00030 2.09838 A13 1.55545 0.00002 0.00204 0.00067 0.00271 1.55816 A14 1.68892 0.00000 -0.00126 0.00002 -0.00124 1.68768 A15 2.11330 0.00002 0.00049 -0.00026 0.00023 2.11353 A16 2.05685 -0.00001 -0.00004 -0.00009 -0.00013 2.05672 A17 2.11089 -0.00000 -0.00049 0.00033 -0.00015 2.11074 A18 1.77509 0.00016 0.00013 0.00036 0.00049 1.77558 A19 1.76805 0.00032 0.00069 0.00069 0.00138 1.76943 A20 2.12451 0.00000 -0.00009 0.00040 0.00032 2.12483 A21 2.10316 0.00001 0.00017 -0.00044 -0.00027 2.10289 A22 2.05535 -0.00001 -0.00010 0.00002 -0.00008 2.05527 A23 2.09597 -0.00000 0.00002 0.00007 0.00009 2.09606 A24 2.11554 0.00001 0.00002 -0.00004 -0.00002 2.11552 A25 2.07166 -0.00000 -0.00004 -0.00003 -0.00007 2.07159 A26 2.11325 -0.00002 0.00011 -0.00008 0.00003 2.11328 A27 2.06950 0.00002 -0.00007 0.00012 0.00005 2.06955 A28 2.10042 0.00000 -0.00004 -0.00004 -0.00008 2.10034 A29 2.05464 0.00002 -0.00020 0.00016 -0.00004 2.05460 A30 2.11413 0.00005 0.00016 0.00005 0.00021 2.11434 A31 2.11359 -0.00006 0.00004 -0.00022 -0.00018 2.11341 A32 2.11497 0.00001 0.00012 -0.00011 0.00001 2.11498 A33 2.09860 -0.00001 -0.00004 0.00010 0.00006 2.09866 A34 2.06957 0.00000 -0.00008 0.00001 -0.00007 2.06950 A35 2.11255 0.00001 0.00004 0.00005 0.00009 2.11264 A36 2.10023 0.00003 0.00001 -0.00002 -0.00001 2.10022 A37 2.07041 -0.00003 -0.00005 -0.00003 -0.00008 2.07033 A38 2.11213 0.00002 -0.00004 0.00007 0.00003 2.11216 A39 2.10097 -0.00001 0.00018 -0.00009 0.00009 2.10107 A40 2.07008 -0.00001 -0.00014 0.00002 -0.00012 2.06996 A41 2.11424 -0.00002 0.00012 -0.00009 0.00003 2.11427 A42 2.09603 0.00001 0.00003 0.00002 0.00006 2.09608 A43 2.07286 0.00001 -0.00015 0.00006 -0.00009 2.07277 A44 1.77105 -0.00005 -0.00058 -0.00026 -0.00084 1.77021 A45 1.76719 0.00019 -0.00018 -0.00002 -0.00020 1.76698 A46 2.10295 -0.00018 -0.00021 -0.00024 -0.00045 2.10250 A47 2.12441 0.00015 0.00033 0.00009 0.00042 2.12483 A48 2.05566 0.00003 -0.00011 0.00015 0.00004 2.05570 A49 2.10053 -0.00008 -0.00002 0.00002 -0.00001 2.10053 A50 2.11204 0.00002 0.00006 -0.00004 0.00001 2.11205 A51 2.07061 0.00006 -0.00003 0.00003 -0.00000 2.07061 A52 2.07021 -0.00001 0.00006 -0.00012 -0.00006 2.07015 A53 2.11486 -0.00002 0.00003 -0.00004 -0.00000 2.11486 A54 2.09806 0.00003 -0.00009 0.00016 0.00007 2.09813 A55 2.11399 0.00005 -0.00007 0.00018 0.00011 2.11410 A56 2.05518 0.00001 -0.00005 0.00008 0.00003 2.05522 A57 2.11296 -0.00006 0.00008 -0.00029 -0.00021 2.11275 A58 1.77349 0.00017 0.00035 0.00065 0.00101 1.77450 A59 1.77233 0.00019 0.00107 0.00002 0.00109 1.77342 A60 2.12628 -0.00002 0.00055 -0.00014 0.00041 2.12669 A61 2.10133 0.00003 -0.00046 0.00010 -0.00036 2.10098 A62 2.05519 -0.00001 -0.00014 0.00004 -0.00010 2.05509 A63 2.09572 -0.00001 0.00002 -0.00004 -0.00003 2.09569 A64 2.11529 0.00001 0.00001 0.00005 0.00005 2.11534 A65 2.07216 -0.00001 -0.00002 -0.00000 -0.00002 2.07213 A66 2.11390 -0.00005 0.00012 -0.00017 -0.00005 2.11385 A67 2.06913 0.00003 -0.00004 0.00009 0.00005 2.06918 A68 2.10013 0.00002 -0.00008 0.00008 -0.00000 2.10013 A69 2.11415 0.00010 0.00051 0.00022 0.00074 2.11489 A70 2.11388 -0.00013 -0.00030 -0.00031 -0.00060 2.11328 A71 2.05436 0.00003 -0.00020 0.00010 -0.00010 2.05426 A72 2.11474 0.00004 0.00016 0.00002 0.00018 2.11492 A73 2.09963 -0.00008 -0.00009 -0.00006 -0.00015 2.09948 A74 2.06879 0.00003 -0.00007 0.00004 -0.00003 2.06876 A75 2.11275 -0.00002 0.00004 -0.00004 0.00001 2.11276 A76 2.09994 0.00007 0.00007 0.00015 0.00022 2.10016 A77 2.07049 -0.00005 -0.00011 -0.00011 -0.00022 2.07027 A78 2.11305 -0.00000 0.00001 -0.00005 -0.00004 2.11300 A79 2.10068 0.00000 -0.00001 -0.00001 -0.00001 2.10066 A80 2.06945 0.00000 -0.00000 0.00005 0.00005 2.06950 A81 2.11547 -0.00004 0.00006 -0.00010 -0.00004 2.11543 A82 2.09583 0.00004 -0.00001 0.00005 0.00004 2.09587 A83 2.07185 -0.00000 -0.00005 0.00006 0.00001 2.07185 D1 -1.43417 0.00011 0.00443 0.00013 0.00455 -1.42962 D2 -1.61832 0.00007 0.00348 0.00039 0.00387 -1.61444 D3 1.56703 0.00007 0.00263 0.00017 0.00280 1.56983 D4 1.96766 0.00005 -0.00065 -0.00061 -0.00126 1.96640 D5 -1.19891 0.00003 -0.00046 -0.00041 -0.00087 -1.19978 D6 -0.01212 -0.00001 0.00154 0.00018 0.00171 -0.01041 D7 3.11704 -0.00001 -0.00085 0.00121 0.00036 3.11740 D8 -3.12966 0.00001 0.00135 -0.00002 0.00133 -3.12833 D9 -0.00050 0.00000 -0.00103 0.00101 -0.00002 -0.00052 D10 -3.12692 0.00001 0.00083 -0.00081 0.00002 -3.12690 D11 0.02689 0.00000 0.00064 -0.00087 -0.00023 0.02666 D12 -0.00966 -0.00001 0.00102 -0.00062 0.00040 -0.00926 D13 -3.13903 -0.00001 0.00083 -0.00068 0.00015 -3.13888 D14 -3.13682 0.00001 0.00232 -0.00125 0.00107 -3.13575 D15 0.00769 -0.00000 0.00017 -0.00060 -0.00043 0.00726 D16 -1.63964 0.00001 0.00321 -0.00056 0.00265 -1.63700 D17 -0.00745 0.00001 -0.00001 -0.00025 -0.00026 -0.00770 D18 3.13707 -0.00000 -0.00216 0.00040 -0.00177 3.13530 D19 1.48973 0.00001 0.00087 0.00045 0.00132 1.49105 D20 -3.07663 0.00002 0.00138 0.00010 0.00148 -3.07515 D21 -0.00466 0.00000 0.00071 -0.00021 0.00050 -0.00415 D22 0.06793 0.00001 -0.00081 0.00076 -0.00005 0.06788 D23 3.13990 -0.00001 -0.00148 0.00045 -0.00103 3.13888 D24 -1.55420 -0.00001 -0.00243 0.00000 -0.00243 -1.55663 D25 1.51777 -0.00003 -0.00310 -0.00031 -0.00341 1.51436 D26 -1.53106 -0.00005 0.00187 0.00050 0.00237 -1.52870 D27 1.68231 -0.00004 0.00253 0.00084 0.00337 1.68568 D28 -0.00549 -0.00000 -0.00072 0.00059 -0.00013 -0.00561 D29 3.14045 0.00001 -0.00107 0.00055 -0.00051 3.13993 D30 3.06659 -0.00002 -0.00134 0.00026 -0.00108 3.06550 D31 -0.07066 -0.00001 -0.00169 0.00022 -0.00147 -0.07214 D32 1.46485 0.00014 0.00217 0.00155 0.00370 1.46854 D33 1.16398 -0.00004 -0.00404 -0.00048 -0.00452 1.15946 D34 -1.99783 -0.00009 -0.00496 -0.00121 -0.00617 -2.00400 D35 -0.01616 -0.00003 0.00009 -0.00070 -0.00061 -0.01677 D36 3.13245 -0.00004 -0.00046 -0.00057 -0.00103 3.13142 D37 -3.13807 0.00002 0.00098 0.00001 0.00099 -3.13708 D38 0.01054 0.00000 0.00043 0.00014 0.00057 0.01111 D39 -3.12207 0.00004 0.00029 0.00069 0.00097 -3.12110 D40 0.02337 0.00000 -0.00037 0.00060 0.00023 0.02360 D41 0.00009 -0.00001 -0.00060 -0.00000 -0.00060 -0.00051 D42 -3.13765 -0.00004 -0.00126 -0.00009 -0.00135 -3.13900 D43 -0.01412 -0.00000 -0.00024 -0.00014 -0.00038 -0.01450 D44 3.13265 -0.00000 0.00008 -0.00035 -0.00027 3.13238 D45 3.13439 -0.00001 -0.00078 -0.00001 -0.00079 3.13360 D46 -0.00202 -0.00001 -0.00046 -0.00022 -0.00069 -0.00271 D47 0.00657 -0.00000 0.00019 0.00000 0.00019 0.00676 D48 -3.09187 0.00001 0.00008 0.00033 0.00041 -3.09145 D49 -3.14029 -0.00000 -0.00013 0.00022 0.00008 -3.14021 D50 0.04446 0.00001 -0.00024 0.00055 0.00030 0.04476 D51 0.00405 -0.00000 -0.00036 0.00013 -0.00022 0.00383 D52 3.13510 0.00001 -0.00004 -0.00005 -0.00009 3.13502 D53 3.10250 -0.00001 -0.00024 -0.00019 -0.00044 3.10207 D54 -0.04963 0.00000 0.00007 -0.00037 -0.00030 -0.04993 D55 -1.62862 0.00006 0.00217 0.00059 0.00276 -1.62586 D56 1.55759 0.00007 0.00207 0.00092 0.00299 1.56057 D57 -0.00741 0.00001 0.00058 -0.00013 0.00044 -0.00697 D58 3.13040 0.00004 0.00122 -0.00005 0.00118 3.13157 D59 -3.13863 -0.00001 0.00027 0.00004 0.00031 -3.13833 D60 -0.00083 0.00003 0.00091 0.00013 0.00104 0.00021 D61 0.01285 0.00001 -0.00015 -0.00018 -0.00033 0.01252 D62 -3.14080 0.00001 0.00004 -0.00012 -0.00008 -3.14088 D63 -3.13301 -0.00000 0.00019 -0.00014 0.00005 -3.13296 D64 -0.00348 0.00000 0.00038 -0.00008 0.00030 -0.00318 D65 -1.44793 0.00011 0.00381 0.00142 0.00524 -1.44268 D66 1.99147 0.00002 -0.00429 0.00137 -0.00292 1.98856 D67 -1.17021 -0.00001 -0.00339 0.00102 -0.00236 -1.17257 D68 -0.02139 -0.00001 0.00076 0.00030 0.00106 -0.02033 D69 3.12082 -0.00003 0.00061 -0.00032 0.00030 3.12112 D70 3.13952 0.00002 -0.00011 0.00063 0.00052 3.14004 D71 -0.00146 -0.00000 -0.00026 0.00002 -0.00024 -0.00170 D72 -3.13303 0.00005 -0.00057 0.00047 -0.00010 -3.13313 D73 0.01718 0.00002 -0.00064 0.00017 -0.00047 0.01671 D74 -0.01101 0.00002 0.00031 0.00012 0.00043 -0.01057 D75 3.13921 -0.00001 0.00024 -0.00017 0.00006 3.13927 D76 3.14088 0.00003 0.00032 0.00026 0.00058 3.14146 D77 0.01025 -0.00002 -0.00016 -0.00023 -0.00039 0.00986 D78 -0.00011 0.00000 0.00018 -0.00034 -0.00016 -0.00027 D79 -3.13074 -0.00005 -0.00030 -0.00083 -0.00113 -3.13187 D80 -3.09920 0.00008 0.00135 0.00098 0.00233 -3.09687 D81 -0.00642 0.00003 0.00052 0.00029 0.00081 -0.00561 D82 0.05352 0.00002 0.00086 0.00049 0.00135 0.05487 D83 -3.13688 -0.00002 0.00003 -0.00021 -0.00018 -3.13706 D84 -1.53360 -0.00004 0.00559 -0.00290 0.00269 -1.53091 D85 1.65842 -0.00000 0.00645 -0.00220 0.00426 1.66268 D86 -0.00604 -0.00002 -0.00046 -0.00015 -0.00061 -0.00665 D87 3.14120 0.00000 0.00021 -0.00009 0.00012 3.14132 D88 3.08678 -0.00006 -0.00130 -0.00083 -0.00213 3.08465 D89 -0.04917 -0.00004 -0.00063 -0.00077 -0.00140 -0.05057 D90 1.46436 0.00018 0.00306 0.00108 0.00414 1.46850 D91 1.13887 0.00003 -0.00471 0.00070 -0.00401 1.13486 D92 -2.03290 -0.00001 -0.00633 0.00035 -0.00598 -2.03888 D93 -0.02335 -0.00003 -0.00025 -0.00041 -0.00066 -0.02401 D94 3.12441 -0.00003 -0.00079 -0.00022 -0.00101 3.12340 D95 -3.13553 0.00001 0.00133 -0.00007 0.00126 -3.13427 D96 0.01223 0.00001 0.00079 0.00012 0.00091 0.01315 D97 -3.11131 0.00003 0.00097 0.00023 0.00121 -3.11010 D98 0.02992 0.00000 0.00098 0.00013 0.00111 0.03103 D99 0.00131 -0.00001 -0.00057 -0.00011 -0.00068 0.00064 D100 -3.14064 -0.00004 -0.00056 -0.00021 -0.00078 -3.14142 D101 -0.01721 0.00001 -0.00063 0.00010 -0.00053 -0.01774 D102 3.13140 -0.00001 -0.00038 -0.00014 -0.00052 3.13088 D103 3.13047 0.00000 -0.00116 0.00029 -0.00087 3.12960 D104 -0.00410 -0.00001 -0.00091 0.00004 -0.00087 -0.00497 D105 -3.09123 -0.00002 -0.00062 -0.00052 -0.00114 -3.09238 D106 0.00805 -0.00002 0.00020 -0.00032 -0.00012 0.00793 D107 0.04321 -0.00000 -0.00088 -0.00027 -0.00115 0.04207 D108 -3.14069 -0.00001 -0.00005 -0.00007 -0.00013 -3.14081 D109 3.10478 0.00002 0.00087 0.00054 0.00141 3.10619 D110 -0.04429 0.00002 0.00058 0.00064 0.00121 -0.04307 D111 0.00549 0.00002 0.00003 0.00033 0.00036 0.00584 D112 3.13961 0.00002 -0.00026 0.00042 0.00016 3.13977 D113 -0.01023 0.00000 0.00017 -0.00012 0.00005 -0.01018 D114 3.13172 0.00003 0.00016 -0.00002 0.00015 3.13187 D115 3.13871 -0.00000 0.00045 -0.00021 0.00024 3.13895 D116 -0.00253 0.00002 0.00045 -0.00011 0.00034 -0.00219 D117 0.01499 -0.00000 0.00005 -0.00006 -0.00001 0.01499 D118 -3.13510 0.00003 0.00013 0.00023 0.00036 -3.13474 D119 -3.13215 -0.00003 -0.00061 -0.00011 -0.00072 -3.13287 D120 0.00094 0.00000 -0.00054 0.00018 -0.00036 0.00058 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.038972 0.001800 NO RMS Displacement 0.009941 0.001200 NO Predicted change in Energy=-1.744775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.518998 -2.308351 -0.553065 2 16 0 4.251060 -1.433702 1.363358 3 6 0 3.722322 0.205245 0.923683 4 6 0 2.424638 0.629553 1.203751 5 9 0 1.556464 -0.197081 1.797131 6 6 0 2.009868 1.914129 0.891466 7 9 0 0.755736 2.272682 1.187762 8 6 0 2.872718 2.820990 0.279838 9 16 0 2.373122 4.497049 -0.029308 10 16 0 1.444014 4.326875 -1.929460 11 6 0 -0.196528 3.812988 -1.473227 12 6 0 -1.059919 4.653271 -0.768568 13 9 0 -0.655466 5.875196 -0.400474 14 6 0 -2.338744 4.246340 -0.429539 15 6 0 -2.815279 2.985984 -0.796375 16 6 0 -1.955488 2.149061 -1.508530 17 6 0 -0.670165 2.552326 -1.837159 18 9 0 0.114947 1.704248 -2.511065 19 9 0 -2.357778 0.926712 -1.879302 20 9 0 -3.118447 5.090568 0.255797 21 6 0 4.171994 2.395159 -0.004169 22 6 0 4.589358 1.116559 0.318010 23 9 0 5.846416 0.755744 0.025630 24 9 0 5.043285 3.224732 -0.593276 25 16 0 -4.481742 2.490523 -0.428098 26 16 0 -4.225071 1.502294 1.432865 27 6 0 -3.703441 -0.111743 0.899190 28 6 0 -2.415574 -0.568600 1.182230 29 9 0 -1.550734 0.212049 1.838391 30 6 0 -2.004818 -1.834500 0.792570 31 9 0 -0.758887 -2.223560 1.088890 32 6 0 -2.859926 -2.688473 0.095269 33 16 0 -2.355960 -4.335060 -0.344638 34 16 0 -1.405313 -4.008228 -2.212721 35 6 0 0.231066 -3.533586 -1.703341 36 6 0 1.080771 -4.418208 -1.037117 37 9 0 0.662360 -5.654705 -0.739610 38 6 0 2.359600 -4.041379 -0.665665 39 6 0 2.852117 -2.768896 -0.963338 40 6 0 2.007092 -1.888118 -1.639223 41 6 0 0.719894 -2.260372 -1.997094 42 9 0 -0.050581 -1.371244 -2.634018 43 9 0 2.425470 -0.654469 -1.948817 44 9 0 3.124931 -4.927722 -0.018170 45 6 0 -4.146788 -2.228235 -0.191532 46 6 0 -4.561441 -0.970165 0.210028 47 9 0 -5.808010 -0.579907 -0.083203 48 9 0 -5.009642 -3.004067 -0.857991 49 17 0 2.928802 2.610497 4.134721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123553 0.000000 3 C 3.022191 1.777365 0.000000 4 C 4.012982 2.760129 1.393721 0.000000 5 F 4.330991 2.996370 2.369750 1.337591 0.000000 6 C 5.119739 4.056303 2.419466 1.385529 2.341583 7 F 6.178874 5.097588 3.625557 2.342085 2.666876 8 C 5.451064 4.601766 2.824621 2.420080 3.625390 9 S 7.154898 6.374949 4.598708 4.059632 5.102712 10 S 7.441519 7.204610 5.506264 4.944575 5.862278 11 C 7.781624 7.440095 5.841094 4.916399 5.463413 12 C 8.923840 8.354809 6.746738 5.676485 6.078996 13 F 9.683429 8.978034 7.284694 6.291053 6.826028 14 C 9.487247 8.882729 7.409331 6.199886 6.314642 15 C 9.048801 8.609949 7.309674 6.083585 5.997526 16 C 7.918359 7.720438 6.475462 5.371301 5.363356 17 C 7.225129 7.095786 5.694293 4.745734 5.071999 18 F 6.271393 6.478064 5.201698 4.504387 4.924792 19 F 7.714570 7.730662 6.733859 5.697809 5.486380 20 F 10.664372 9.904667 8.432590 7.178096 7.224247 21 C 4.748126 4.066516 2.420503 2.762189 4.099437 22 C 3.534647 2.776874 1.396096 2.389085 3.621035 23 F 3.389042 3.021317 2.370934 3.621113 4.738120 24 F 5.558012 5.114396 3.628142 4.101411 5.438821 25 S 10.200888 9.740158 8.623020 7.336499 6.973865 26 S 9.742878 8.970490 8.068622 6.710649 6.037112 27 C 8.633807 8.076949 7.432566 6.180261 5.336683 28 C 7.357055 6.724969 6.191886 4.986350 4.036486 29 F 6.993791 6.049377 5.351808 4.047303 3.134289 30 C 6.677982 6.294636 6.080944 5.085342 4.046358 31 F 5.528045 5.079250 5.099767 4.276480 3.157384 32 C 7.417098 7.331345 7.237808 6.337558 5.348632 33 S 7.170497 7.415378 7.692107 7.063923 6.084168 34 S 6.382907 7.170152 7.340506 6.917357 6.275020 35 C 4.605507 5.474898 5.750564 5.531245 5.014204 36 C 4.062907 4.971951 5.674403 5.683957 5.106579 37 F 5.109456 5.926053 6.816812 6.809859 6.084417 38 C 2.771113 3.807169 4.734644 5.031555 4.635624 39 C 1.777334 3.025442 3.628171 4.053205 3.989127 40 C 2.768755 3.775894 3.727287 3.820407 3.856319 41 C 4.064568 4.944204 4.860533 4.637157 4.399222 42 F 5.107797 5.872566 5.420088 4.985817 4.857606 43 F 3.011031 3.861410 3.266831 3.404026 3.872531 44 F 3.015069 3.922367 5.252743 5.732958 5.304183 45 C 8.673694 8.577459 8.311944 7.300507 6.372397 46 C 9.210181 8.899731 8.397120 7.235461 6.367521 47 F 10.481192 10.198352 9.615483 8.419949 7.610367 48 F 9.558869 9.651996 9.472130 8.527748 7.618569 49 Cl 6.978476 5.077830 4.089704 3.573361 3.902581 6 7 8 9 10 6 C 0.000000 7 F 1.337610 0.000000 8 C 1.393196 2.367822 0.000000 9 S 2.766090 3.007492 1.776047 0.000000 10 S 3.754884 3.796117 3.031482 2.121975 0.000000 11 C 3.750417 3.218728 3.671181 3.025879 1.778652 12 C 4.436463 3.576455 4.463411 3.515207 2.779187 13 F 4.946026 4.182355 4.715833 3.348044 3.023725 14 C 5.108296 4.010834 5.449236 4.735475 4.070074 15 C 5.223000 4.147016 5.791266 5.458133 4.606891 16 C 4.641037 3.825703 5.192429 5.141790 4.059146 17 C 3.877533 3.355821 4.135925 4.038795 2.761756 18 F 3.900256 3.796716 4.079406 4.365572 2.997141 19 F 5.265784 4.573017 5.967266 6.208961 5.100710 20 F 6.065762 4.880403 6.406686 5.530903 5.116115 21 C 2.389213 3.620293 1.396464 2.766679 3.857479 22 C 2.760206 4.097530 2.419380 4.057098 5.024982 23 F 4.100077 5.437525 3.629428 5.105307 5.996374 24 F 3.622673 4.739365 2.374173 3.011083 3.994353 25 S 6.649397 5.485401 7.395840 7.153624 6.382856 26 S 6.271937 5.045989 7.310748 7.392068 7.170914 27 C 6.061858 5.064880 7.227059 7.682948 7.361989 28 C 5.082620 4.257948 6.345838 7.075326 6.967403 29 F 4.058526 3.160589 5.366803 6.102964 6.332219 30 C 5.493606 4.964451 6.762162 7.741470 7.567458 31 F 4.982514 4.745529 6.268221 7.498429 7.541313 32 C 6.747797 6.235351 7.953078 8.889997 8.475761 33 S 7.722743 7.462784 8.884710 10.023462 9.590650 34 S 7.508245 7.462121 8.435201 9.559477 8.813220 35 C 6.290847 6.507419 7.161840 8.478319 7.956709 36 C 6.684395 7.058593 7.573073 9.064638 8.797994 37 F 7.858971 8.158857 8.818297 10.319368 10.082592 38 C 6.165633 6.773103 6.946177 8.562119 8.512528 39 C 5.106897 5.868522 5.726495 7.341377 7.298363 40 C 4.567436 5.183627 5.158275 6.595162 6.247194 41 C 5.237773 5.540142 5.969867 7.229667 6.627273 42 F 5.241008 5.341755 5.883117 6.862632 5.932856 43 F 3.851963 4.603732 4.152800 5.497762 5.077146 44 F 6.991546 7.675491 7.758541 9.454716 9.598233 45 C 7.499098 6.796722 8.659695 9.368296 8.789022 46 C 7.208718 6.304315 8.345325 8.833792 8.288639 47 F 8.263741 7.268794 9.330216 9.628568 8.948576 48 F 8.747730 8.078908 9.866992 10.557399 9.825499 49 Cl 3.442103 3.677078 3.861033 4.605105 6.474939 11 12 13 14 15 11 C 0.000000 12 C 1.395730 0.000000 13 F 2.369415 1.338722 0.000000 14 C 2.422018 1.384170 2.342529 0.000000 15 C 2.828414 2.421138 3.628923 1.396479 0.000000 16 C 2.421537 2.760553 4.099015 2.389495 1.395294 17 C 1.395008 2.389093 3.620186 2.763193 2.423388 18 F 2.370846 3.621235 4.737610 4.100682 3.628945 19 F 3.628566 4.099440 5.438041 3.622445 2.371211 20 F 3.627582 2.340533 2.666948 1.338037 2.372393 21 C 4.822069 5.749459 5.964234 6.782147 7.056816 22 C 5.777886 6.753023 7.118218 7.638911 7.717853 23 F 6.936173 7.969877 8.286425 8.910011 8.981906 24 F 5.345652 6.270610 6.287917 7.454183 7.864813 25 S 4.604809 4.062299 5.108538 2.770440 1.777134 26 S 5.478489 4.979273 5.935106 3.815307 3.026278 27 C 5.773242 5.698683 6.842713 4.756134 3.641385 28 C 5.583363 5.736842 6.864798 5.078125 4.087752 29 F 5.076165 5.173160 6.155100 4.694675 4.029365 30 C 6.348061 6.739522 7.917292 6.211415 5.139908 31 F 6.581839 7.129626 8.235214 6.830899 5.909511 32 C 7.198810 7.608380 8.856740 6.974144 5.744257 33 S 8.504560 9.091178 10.351044 8.581837 7.349335 34 S 7.948550 8.787858 10.076140 8.496407 7.274136 35 C 7.362604 8.340568 9.539842 8.291788 7.253110 36 C 8.341120 9.324505 10.458203 9.334700 8.370139 37 F 9.534836 10.450907 11.609923 10.350530 9.314436 38 C 8.299218 9.343480 10.368192 9.529768 8.728132 39 C 7.271549 8.392290 9.345603 8.743199 8.078732 40 C 6.114418 7.276975 8.300167 7.614539 6.908150 41 C 6.164412 7.243995 8.404064 7.358655 6.439211 42 F 5.314603 6.386975 7.606938 6.453889 5.477767 43 F 5.201849 6.458562 7.384177 7.001705 6.484326 44 F 9.463049 10.481960 11.451664 10.685709 9.925646 45 C 7.331007 7.564182 8.826017 6.726499 5.415425 46 C 6.690619 6.696368 7.904956 5.706256 4.439938 47 F 7.260746 7.099313 8.265454 5.953858 4.709632 48 F 8.367606 8.616446 9.899974 7.738584 6.379635 49 Cl 6.531673 6.642670 6.638767 7.159294 7.579655 16 17 18 19 20 16 C 0.000000 17 C 1.386605 0.000000 18 F 2.342998 1.337830 0.000000 19 F 1.339196 2.343594 2.667969 0.000000 20 F 3.621848 4.100881 5.438523 4.740777 0.000000 21 C 6.314246 5.179870 4.818871 6.950567 7.777104 22 C 6.872941 5.862488 5.326293 7.288822 8.672190 23 F 8.072465 7.011670 6.339103 8.424180 9.960545 24 F 7.139858 5.885820 5.502572 7.855603 8.415233 25 S 2.768733 4.064159 5.107497 3.010435 3.014385 26 S 3.771090 4.942973 5.867805 3.845586 3.935202 27 C 3.736802 4.877051 5.432104 3.257179 5.274487 28 C 3.851955 4.680101 5.020937 3.407680 5.777413 29 F 3.888151 4.445442 4.890697 3.870827 5.363047 30 C 4.600680 5.285926 5.284898 3.858468 7.034547 31 F 5.224773 5.601671 5.399161 4.614199 7.730332 32 C 5.176091 5.999608 5.910909 4.149777 7.784991 33 S 6.599912 7.246075 6.875465 5.481007 9.475461 34 S 6.221800 6.612288 5.918833 5.037062 9.582093 35 C 6.091917 6.153734 5.301019 5.160168 9.456928 36 C 7.250526 7.231472 6.371013 6.411012 10.474821 37 F 8.266991 8.386632 7.588933 7.330429 11.434432 38 C 7.592888 7.350429 6.438648 6.957621 10.688804 39 C 6.899030 6.440919 5.467776 6.452869 9.945105 40 C 5.658440 5.188875 4.152760 5.199327 8.863651 41 C 5.180682 5.011976 4.043308 4.432093 8.593294 42 F 4.157878 4.051330 3.082396 3.342657 7.714782 43 F 5.219811 4.458582 3.349356 5.038296 8.282560 44 F 8.838138 8.582691 7.697893 8.233973 11.807665 45 C 5.069221 6.135858 6.245561 4.000352 7.404219 46 C 4.412936 5.633911 6.035349 3.580444 6.230314 47 F 4.931607 6.267750 6.796565 4.171328 6.285138 48 F 6.025429 7.117818 7.152782 4.850411 8.386910 49 Cl 7.477666 6.972754 7.273620 8.182392 7.600396 21 22 23 24 25 21 C 0.000000 22 C 1.383044 0.000000 23 F 2.343557 1.340100 0.000000 24 F 1.339548 2.341129 2.669076 0.000000 25 S 8.664637 9.204852 10.482661 9.554710 0.000000 26 S 8.565803 8.893023 10.196691 9.642327 2.122654 27 C 8.314029 8.403393 9.628884 9.479701 3.023116 28 C 7.320345 7.256426 8.447017 8.554319 4.027461 29 F 6.396140 6.389869 7.635413 7.646591 4.349623 30 C 7.528467 7.239967 8.302978 8.785907 5.131374 31 F 6.844043 6.352510 7.323716 8.135034 6.195439 32 C 8.677620 8.367778 9.363113 9.894485 5.452173 33 S 9.382214 8.854190 9.660867 10.581167 7.149440 34 S 8.774247 8.282761 8.960649 9.824599 7.408310 35 C 7.319024 6.686136 7.274603 8.370458 7.754140 36 C 7.552788 6.691801 7.114112 8.620502 8.890613 37 F 8.812418 7.898727 8.279728 9.902440 9.638649 38 C 6.719476 5.704714 5.970608 7.746210 9.461824 39 C 5.415676 4.444842 4.729373 6.392319 9.040656 40 C 5.070174 4.418930 4.949965 6.037691 7.921128 41 C 6.128843 5.633482 6.282484 7.123818 7.217324 42 F 6.239554 6.035948 6.809727 7.157870 6.278098 43 F 4.016495 3.599646 4.194045 4.872232 7.740357 44 F 7.397372 6.228234 6.301602 8.394840 10.632961 45 C 9.519086 9.368432 10.431463 10.693628 4.736542 46 C 9.361847 9.386331 10.551600 10.511576 3.519932 47 F 10.414304 10.542497 11.731218 11.510259 3.362362 48 F 10.685648 10.512057 11.522628 11.829174 5.536606 49 Cl 4.326928 4.422283 5.370029 5.215581 8.703440 26 27 28 29 30 26 S 0.000000 27 C 1.778208 0.000000 28 C 2.761467 1.395504 0.000000 29 F 2.996876 2.370883 1.337127 0.000000 30 C 4.058780 2.421689 1.386743 2.342711 0.000000 31 F 5.100464 3.628519 2.343547 2.668513 1.338476 32 C 4.606008 2.827957 2.423385 3.628428 1.395245 33 S 6.381833 4.604261 4.064615 5.107857 2.769358 34 S 7.183814 5.490717 4.937343 5.851785 3.757164 35 C 7.419773 5.827737 4.911453 5.454215 3.757080 36 C 8.324969 6.721875 5.654150 6.052491 4.420878 37 F 8.934723 7.243639 6.247848 6.779578 4.904629 38 C 8.859685 7.392649 6.186856 6.297035 5.103421 39 C 8.606477 7.314699 6.098634 6.010060 5.248441 40 C 7.731266 6.496863 5.409408 5.400242 4.691686 41 C 7.097532 5.707097 4.775076 5.097015 3.922710 42 F 6.497933 5.235770 4.560831 4.975914 3.971796 43 F 7.766408 6.780062 5.765981 5.559136 5.341829 44 F 9.872848 8.406061 7.151230 7.192072 6.044803 45 C 4.069599 2.421934 2.763821 4.100618 2.389878 46 C 2.778764 1.395707 2.389807 3.621264 2.760933 47 F 3.023197 2.369279 3.620783 4.737522 4.099420 48 F 5.115747 3.627587 4.101608 5.438559 3.622321 49 Cl 7.726968 7.865488 6.883765 5.576013 7.434284 31 32 33 34 35 31 F 0.000000 32 C 2.370188 0.000000 33 S 3.010660 1.777287 0.000000 34 S 3.808352 3.030589 2.121386 0.000000 35 C 3.239249 3.674703 3.030039 1.778339 0.000000 36 C 3.566613 4.450098 3.506787 2.780421 1.395854 37 F 4.139579 4.679963 3.317789 3.025924 2.369375 38 C 4.013463 5.445440 4.735589 4.070510 2.421834 39 C 4.189079 5.809867 5.473547 4.606801 2.828827 40 C 3.899456 5.228469 5.167174 4.058112 2.421971 41 C 3.422199 4.168496 4.061504 2.760073 1.395104 42 F 3.884351 4.132374 4.397753 2.994407 2.370908 43 F 4.672241 6.020870 6.243573 5.098259 3.628358 44 F 4.860259 6.391057 5.522498 5.117092 3.627378 45 C 3.621791 1.396455 2.769335 3.843080 4.811976 46 C 4.099123 2.420931 4.061320 5.006065 5.761965 47 F 5.437742 3.628926 5.107462 5.972602 6.915165 48 F 4.740090 2.372674 3.012823 3.979299 5.334794 49 Cl 6.800312 8.826417 9.809899 10.143081 8.894409 36 37 38 39 40 36 C 0.000000 37 F 1.338844 0.000000 38 C 1.383973 2.342843 0.000000 39 C 2.421434 3.629461 1.396565 0.000000 40 C 2.760789 4.099364 2.389269 1.395227 0.000000 41 C 2.389151 3.620231 2.762846 2.423556 1.386911 42 F 3.621331 4.737627 4.100366 3.629085 2.343245 43 F 4.099408 5.438116 3.622427 2.371497 1.338947 44 F 2.340181 2.667065 1.338128 2.372404 3.621680 45 C 5.730477 5.930345 6.770921 7.062058 6.331012 46 C 6.728962 7.080595 7.622335 7.718359 6.885346 47 F 7.943413 8.249250 8.889932 8.975751 8.075174 48 F 6.254998 6.261909 7.444375 7.865981 7.147742 49 Cl 8.919968 9.859484 8.222843 7.411745 7.377365 41 42 43 44 45 41 C 0.000000 42 F 1.337854 0.000000 43 F 2.343128 2.667227 0.000000 44 F 4.100621 5.438297 4.741027 0.000000 45 C 5.190922 4.845522 6.982790 7.758555 0.000000 46 C 5.867582 5.347647 7.319645 8.648390 1.384170 47 F 7.007173 6.346720 8.442527 9.935047 2.342729 48 F 5.888821 5.514768 7.873462 8.401013 1.338134 49 Cl 8.136572 8.399216 6.922628 8.608700 9.601758 46 47 48 49 46 C 0.000000 47 F 1.338738 0.000000 48 F 2.340578 2.667253 0.000000 49 Cl 9.183033 10.212808 10.930206 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.443907 4.414618 -0.455429 2 16 0 -2.859039 3.445120 1.387726 3 6 0 -3.194025 1.788345 0.838268 4 6 0 -2.329398 0.745406 1.165617 5 9 0 -1.228951 0.981322 1.888465 6 6 0 -2.595019 -0.554719 0.767104 7 9 0 -1.735903 -1.519637 1.113590 8 6 0 -3.729780 -0.861302 0.019229 9 16 0 -4.122144 -2.540498 -0.405852 10 16 0 -3.043298 -2.790777 -2.215889 11 6 0 -1.427160 -3.214085 -1.605553 12 6 0 -1.189459 -4.408220 -0.923202 13 9 0 -2.194537 -5.262630 -0.695210 14 6 0 0.075301 -4.732042 -0.463366 15 6 0 1.161403 -3.881846 -0.681775 16 6 0 0.925854 -2.692117 -1.371636 17 6 0 -0.343683 -2.362261 -1.821243 18 9 0 -0.513704 -1.203036 -2.467058 19 9 0 1.929577 -1.836117 -1.602396 20 9 0 0.241464 -5.885679 0.193789 21 6 0 -4.594584 0.183930 -0.312004 22 6 0 -4.335249 1.479845 0.095624 23 9 0 -5.196125 2.448037 -0.246963 24 9 0 -5.699635 -0.053083 -1.031083 25 16 0 2.799506 -4.330478 -0.158754 26 16 0 2.888288 -3.432200 1.762411 27 6 0 3.318140 -1.758490 1.342954 28 6 0 2.419756 -0.716976 1.578725 29 9 0 1.215292 -0.969043 2.101829 30 6 0 2.752479 0.595322 1.278353 31 9 0 1.854112 1.556625 1.524013 32 6 0 3.990170 0.916969 0.720345 33 16 0 4.441891 2.605433 0.398191 34 16 0 3.657771 2.894925 -1.551586 35 6 0 1.964492 3.308113 -1.198640 36 6 0 1.618143 4.474136 -0.513921 37 9 0 2.573186 5.305177 -0.078299 38 6 0 0.294625 4.793138 -0.265085 39 6 0 -0.742044 3.969399 -0.709120 40 6 0 -0.396735 2.809491 -1.403405 41 6 0 0.930197 2.481681 -1.638596 42 9 0 1.203467 1.351287 -2.299948 43 9 0 -1.349043 1.981393 -1.850777 44 9 0 0.023236 5.918046 0.406865 45 6 0 4.886369 -0.126762 0.480463 46 6 0 4.559717 -1.434872 0.793631 47 9 0 5.457699 -2.397662 0.550974 48 9 0 6.087760 0.122644 -0.053443 49 17 0 -4.072542 -0.818211 3.864776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513085 0.0489471 0.0306395 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9782.5347216568 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9782.3591720857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999473 -0.000008 0.000055 -0.032453 Ang= -3.72 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81588675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 5212. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 5212 9. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 5212. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 3041 2946. Error on total polarization charges = 0.03220 SCF Done: E(RB3LYP) = -6158.91727508 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031431 0.000057093 0.000035815 2 16 -0.000022313 -0.000007895 0.000056177 3 6 -0.000010108 -0.000011917 -0.000129939 4 6 -0.000067347 0.000018877 0.000123016 5 9 0.000030796 0.000012515 -0.000099191 6 6 0.000012292 0.000020847 0.000114747 7 9 0.000028408 -0.000008291 -0.000058604 8 6 0.000049632 -0.000018815 -0.000063610 9 16 -0.000048134 0.000009765 -0.000027467 10 16 0.000021424 -0.000047607 0.000017179 11 6 -0.000004960 0.000100414 0.000034475 12 6 -0.000005322 -0.000026602 0.000002689 13 9 0.000016112 -0.000026565 0.000000216 14 6 -0.000000527 0.000019845 0.000008955 15 6 0.000042190 0.000061034 0.000032885 16 6 -0.000002780 -0.000041961 -0.000058540 17 6 -0.000013075 0.000048715 0.000025582 18 9 0.000030316 -0.000020223 -0.000015953 19 9 0.000000714 -0.000007730 -0.000045656 20 9 -0.000002473 -0.000035178 -0.000016923 21 6 -0.000034532 -0.000051130 -0.000047255 22 6 0.000011349 0.000032596 0.000023220 23 9 -0.000000529 0.000003529 0.000018157 24 9 0.000000632 0.000002690 0.000032592 25 16 -0.000025580 -0.000041317 0.000062811 26 16 0.000011255 -0.000000393 -0.000008503 27 6 0.000008560 -0.000034134 -0.000053699 28 6 0.000020499 0.000056969 0.000017026 29 9 -0.000080903 -0.000011546 0.000077513 30 6 0.000058021 -0.000000924 -0.000148670 31 9 -0.000016060 -0.000038382 -0.000019447 32 6 0.000017835 0.000118065 -0.000011584 33 16 0.000049186 0.000023858 -0.000055494 34 16 -0.000077115 -0.000116756 0.000074317 35 6 -0.000005720 0.000037669 0.000054842 36 6 -0.000017918 0.000014538 -0.000021781 37 9 -0.000010537 -0.000009323 0.000009619 38 6 0.000025674 -0.000006987 0.000016549 39 6 -0.000046982 -0.000074402 -0.000025909 40 6 0.000024059 0.000020734 -0.000049114 41 6 -0.000003118 -0.000053530 0.000062347 42 9 0.000001903 0.000012670 -0.000033478 43 9 0.000000951 0.000009039 -0.000025717 44 9 -0.000016311 0.000013450 -0.000022024 45 6 -0.000050384 -0.000104197 0.000089909 46 6 -0.000039219 0.000022120 0.000022185 47 9 0.000033186 0.000003904 -0.000015182 48 9 0.000027265 0.000032230 -0.000021619 49 17 0.000048257 0.000042637 0.000062534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148670 RMS 0.000044852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245442 RMS 0.000053414 Search for a local minimum. Step number 40 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 DE= 1.12D-05 DEPred=-1.74D-06 R=-6.42D+00 Trust test=-6.42D+00 RLast= 2.48D-02 DXMaxT set to 6.18D-02 ITU= -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 ITU= 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00304 0.00425 0.00486 0.00726 Eigenvalues --- 0.00975 0.01056 0.01302 0.01436 0.01588 Eigenvalues --- 0.01757 0.01796 0.01817 0.01985 0.02047 Eigenvalues --- 0.02129 0.02142 0.02187 0.02224 0.02295 Eigenvalues --- 0.02297 0.02322 0.02338 0.02356 0.02359 Eigenvalues --- 0.02390 0.02402 0.02414 0.02450 0.02458 Eigenvalues --- 0.02465 0.02493 0.02524 0.02533 0.02620 Eigenvalues --- 0.02656 0.02677 0.02778 0.02945 0.03021 Eigenvalues --- 0.03168 0.03964 0.04362 0.05132 0.08632 Eigenvalues --- 0.09606 0.10458 0.12142 0.13328 0.15429 Eigenvalues --- 0.17019 0.18419 0.20442 0.21592 0.22178 Eigenvalues --- 0.23918 0.24402 0.24695 0.24783 0.24884 Eigenvalues --- 0.24936 0.24970 0.24984 0.24988 0.24993 Eigenvalues --- 0.24995 0.24998 0.24998 0.24999 0.25002 Eigenvalues --- 0.25008 0.25013 0.25018 0.25027 0.25056 Eigenvalues --- 0.25066 0.25142 0.25193 0.25237 0.25436 Eigenvalues --- 0.25639 0.25753 0.25982 0.26180 0.26324 Eigenvalues --- 0.26783 0.27219 0.27560 0.27825 0.28180 Eigenvalues --- 0.28470 0.29091 0.29526 0.29708 0.29941 Eigenvalues --- 0.30198 0.30439 0.30740 0.32520 0.35025 Eigenvalues --- 0.38218 0.42771 0.43631 0.44190 0.44484 Eigenvalues --- 0.44680 0.44868 0.45274 0.45859 0.46851 Eigenvalues --- 0.47701 0.48047 0.48217 0.48717 0.48892 Eigenvalues --- 0.49224 0.49397 0.50016 0.50137 0.50495 Eigenvalues --- 0.50831 0.51149 0.52051 0.52579 0.53579 Eigenvalues --- 0.53945 0.54044 0.54709 0.54945 0.55636 Eigenvalues --- 0.55878 0.56471 0.56501 0.56859 0.56944 Eigenvalues --- 0.57011 0.58016 0.58805 0.59462 0.59694 Eigenvalues --- 0.60034 Eigenvalue 1 is 6.35D-05 Eigenvector: R10 D7 D91 D10 D24 1 -0.40995 -0.26057 -0.25566 0.21632 0.21486 D92 D85 D34 D27 D6 1 -0.21028 0.20009 0.18498 0.17817 -0.17439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 RFO step: Lambda=-2.06085770D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.45806 -1.48497 -0.30604 0.01750 1.53725 RFO-DIIS coefs: -0.22180 Iteration 1 RMS(Cart)= 0.01796382 RMS(Int)= 0.00005799 Iteration 2 RMS(Cart)= 0.00010734 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01293 0.00005 -0.00007 -0.00049 -0.00055 4.01238 R2 3.35868 0.00008 0.00025 0.00100 0.00126 3.35993 R3 3.35873 0.00003 0.00018 0.00128 0.00146 3.36020 R4 2.63375 -0.00000 -0.00008 -0.00011 -0.00019 2.63357 R5 2.63824 0.00002 -0.00017 0.00018 0.00001 2.63825 R6 2.52768 -0.00007 -0.00013 0.00012 -0.00001 2.52767 R7 2.61827 -0.00005 -0.00017 0.00038 0.00020 2.61847 R8 2.52772 -0.00004 0.00014 -0.00038 -0.00023 2.52748 R9 2.63276 -0.00004 -0.00036 -0.00078 -0.00115 2.63161 R10 6.50463 0.00008 0.01435 -0.00452 0.00983 6.51446 R11 3.35624 -0.00000 0.00066 -0.00027 0.00039 3.35663 R12 2.63893 -0.00003 0.00013 0.00011 0.00024 2.63918 R13 4.00995 -0.00003 0.00002 -0.00026 -0.00024 4.00971 R14 3.36117 0.00000 -0.00010 0.00028 0.00018 3.36134 R15 2.63755 -0.00004 -0.00024 0.00042 0.00018 2.63773 R16 2.63618 0.00001 0.00019 -0.00043 -0.00024 2.63594 R17 2.52982 -0.00002 -0.00000 -0.00008 -0.00008 2.52974 R18 2.61570 0.00002 0.00011 0.00019 0.00030 2.61600 R19 2.63896 0.00001 -0.00028 -0.00006 -0.00034 2.63862 R20 2.52852 -0.00003 -0.00017 -0.00019 -0.00036 2.52817 R21 2.63672 0.00005 0.00002 -0.00000 0.00002 2.63674 R22 3.35830 0.00008 0.00044 0.00009 0.00053 3.35882 R23 2.62030 0.00001 -0.00015 0.00014 -0.00001 2.62029 R24 2.53071 0.00002 -0.00015 0.00009 -0.00006 2.53065 R25 2.52813 0.00004 -0.00016 -0.00008 -0.00024 2.52789 R26 2.61357 -0.00001 -0.00007 0.00031 0.00024 2.61382 R27 2.53138 -0.00001 -0.00018 -0.00025 -0.00043 2.53095 R28 2.53242 -0.00001 -0.00028 -0.00048 -0.00076 2.53166 R29 4.01124 -0.00002 -0.00004 -0.00243 -0.00247 4.00876 R30 3.36033 -0.00001 0.00017 -0.00029 -0.00012 3.36021 R31 2.63712 -0.00004 -0.00003 -0.00052 -0.00056 2.63656 R32 2.63750 0.00000 -0.00022 -0.00012 -0.00034 2.63716 R33 2.52680 -0.00002 -0.00008 -0.00036 -0.00043 2.52637 R34 2.62056 0.00003 -0.00015 0.00018 0.00002 2.62059 R35 2.52935 -0.00001 0.00016 -0.00025 -0.00009 2.52926 R36 2.63663 -0.00005 -0.00025 -0.00030 -0.00055 2.63608 R37 3.35858 0.00002 -0.00008 0.00087 0.00079 3.35938 R38 2.63892 -0.00002 -0.00009 0.00020 0.00011 2.63903 R39 4.00884 -0.00014 -0.00009 -0.00011 -0.00020 4.00864 R40 3.36057 0.00002 0.00022 -0.00031 -0.00009 3.36049 R41 2.63778 -0.00003 -0.00006 0.00007 0.00001 2.63779 R42 2.63637 -0.00000 0.00002 -0.00034 -0.00032 2.63604 R43 2.53005 0.00001 -0.00002 0.00001 -0.00001 2.53004 R44 2.61533 0.00002 0.00019 0.00039 0.00058 2.61591 R45 2.63913 0.00001 -0.00015 -0.00005 -0.00020 2.63893 R46 2.52870 -0.00003 -0.00015 -0.00010 -0.00025 2.52844 R47 2.63660 0.00002 -0.00013 -0.00028 -0.00041 2.63618 R48 2.62088 0.00002 -0.00001 -0.00033 -0.00034 2.62054 R49 2.53024 0.00002 -0.00028 0.00023 -0.00005 2.53019 R50 2.52818 0.00002 -0.00013 0.00002 -0.00012 2.52806 R51 2.61570 0.00002 0.00019 0.00015 0.00035 2.61605 R52 2.52871 -0.00003 -0.00012 -0.00002 -0.00014 2.52856 R53 2.52985 -0.00003 -0.00018 -0.00013 -0.00031 2.52954 A1 1.76880 0.00025 0.00054 0.00211 0.00265 1.77145 A2 1.76613 0.00022 -0.00077 0.00452 0.00376 1.76989 A3 2.10367 -0.00002 -0.00042 -0.00053 -0.00096 2.10271 A4 2.12291 0.00002 0.00014 0.00077 0.00091 2.12383 A5 2.05635 -0.00000 0.00030 -0.00034 -0.00004 2.05631 A6 2.10056 -0.00000 -0.00007 -0.00114 -0.00121 2.09935 A7 2.11262 -0.00002 -0.00009 -0.00002 -0.00011 2.11251 A8 2.06992 0.00002 0.00016 0.00115 0.00130 2.07123 A9 2.07062 0.00001 0.00008 0.00051 0.00059 2.07122 A10 2.11419 0.00003 -0.00004 0.00041 0.00037 2.11456 A11 1.46588 0.00007 0.00080 0.00265 0.00346 1.46934 A12 2.09838 -0.00004 -0.00004 -0.00092 -0.00097 2.09741 A13 1.55816 0.00004 0.00023 -0.00355 -0.00333 1.55483 A14 1.68768 -0.00008 0.00121 -0.00048 0.00073 1.68841 A15 2.11353 -0.00014 -0.00005 -0.00035 -0.00040 2.11313 A16 2.05672 0.00001 0.00009 -0.00019 -0.00010 2.05662 A17 2.11074 0.00013 -0.00003 0.00057 0.00054 2.11128 A18 1.77558 0.00009 -0.00002 -0.00292 -0.00296 1.77262 A19 1.76943 0.00009 -0.00008 0.00253 0.00245 1.77188 A20 2.12483 0.00013 -0.00033 0.00141 0.00108 2.12591 A21 2.10289 -0.00012 0.00021 -0.00144 -0.00124 2.10164 A22 2.05527 -0.00001 0.00013 -0.00005 0.00008 2.05534 A23 2.09606 -0.00002 0.00006 0.00009 0.00015 2.09622 A24 2.11552 -0.00001 -0.00007 -0.00006 -0.00013 2.11539 A25 2.07159 0.00003 -0.00000 -0.00001 -0.00001 2.07157 A26 2.11328 0.00003 -0.00015 -0.00009 -0.00024 2.11304 A27 2.06955 0.00002 0.00007 0.00021 0.00028 2.06984 A28 2.10034 -0.00005 0.00009 -0.00014 -0.00005 2.10029 A29 2.05460 -0.00001 0.00035 0.00016 0.00051 2.05511 A30 2.11434 -0.00006 -0.00089 0.00075 -0.00014 2.11421 A31 2.11341 0.00007 0.00050 -0.00103 -0.00054 2.11287 A32 2.11498 -0.00005 -0.00025 -0.00016 -0.00042 2.11456 A33 2.09866 0.00005 0.00025 0.00003 0.00029 2.09894 A34 2.06950 -0.00000 -0.00000 0.00014 0.00014 2.06964 A35 2.11264 0.00005 -0.00002 0.00022 0.00020 2.11283 A36 2.10022 -0.00003 0.00040 -0.00053 -0.00013 2.10009 A37 2.07033 -0.00001 -0.00037 0.00031 -0.00006 2.07027 A38 2.11216 -0.00001 0.00005 -0.00004 0.00001 2.11217 A39 2.10107 0.00000 -0.00014 0.00047 0.00033 2.10140 A40 2.06996 0.00001 0.00009 -0.00043 -0.00034 2.06962 A41 2.11427 -0.00000 -0.00032 0.00020 -0.00012 2.11415 A42 2.09608 -0.00000 -0.00004 0.00053 0.00048 2.09656 A43 2.07277 0.00000 0.00035 -0.00068 -0.00033 2.07245 A44 1.77021 0.00013 0.00042 -0.00063 -0.00020 1.77001 A45 1.76698 0.00018 0.00043 0.00134 0.00178 1.76877 A46 2.10250 -0.00007 -0.00023 -0.00215 -0.00240 2.10010 A47 2.12483 0.00003 -0.00016 0.00183 0.00169 2.12652 A48 2.05570 0.00004 0.00038 0.00026 0.00064 2.05634 A49 2.10053 -0.00005 0.00034 -0.00047 -0.00013 2.10040 A50 2.11205 -0.00003 -0.00025 0.00023 -0.00003 2.11203 A51 2.07061 0.00008 -0.00009 0.00025 0.00016 2.07076 A52 2.07015 0.00006 -0.00007 -0.00024 -0.00031 2.06984 A53 2.11486 -0.00001 0.00005 -0.00033 -0.00029 2.11458 A54 2.09813 -0.00005 0.00003 0.00059 0.00062 2.09875 A55 2.11410 -0.00011 0.00011 0.00022 0.00032 2.11442 A56 2.05522 0.00005 0.00018 0.00017 0.00035 2.05557 A57 2.11275 0.00006 -0.00031 -0.00045 -0.00074 2.11201 A58 1.77450 0.00016 -0.00053 0.00226 0.00171 1.77620 A59 1.77342 -0.00008 -0.00051 0.00106 0.00054 1.77395 A60 2.12669 0.00002 -0.00030 -0.00006 -0.00035 2.12634 A61 2.10098 -0.00001 0.00028 -0.00001 0.00027 2.10125 A62 2.05509 -0.00001 0.00006 -0.00005 0.00002 2.05511 A63 2.09569 -0.00000 0.00020 -0.00037 -0.00017 2.09552 A64 2.11534 -0.00001 -0.00003 0.00025 0.00022 2.11556 A65 2.07213 0.00001 -0.00017 0.00013 -0.00004 2.07209 A66 2.11385 0.00002 -0.00023 -0.00045 -0.00068 2.11317 A67 2.06918 -0.00001 0.00003 0.00016 0.00019 2.06937 A68 2.10013 -0.00001 0.00021 0.00029 0.00050 2.10063 A69 2.11489 -0.00003 -0.00060 0.00142 0.00082 2.11571 A70 2.11328 0.00004 0.00014 -0.00134 -0.00120 2.11208 A71 2.05426 -0.00001 0.00041 -0.00002 0.00039 2.05465 A72 2.11492 -0.00003 -0.00027 0.00048 0.00020 2.11513 A73 2.09948 0.00003 -0.00012 -0.00008 -0.00020 2.09928 A74 2.06876 0.00000 0.00039 -0.00040 -0.00001 2.06875 A75 2.11276 0.00004 0.00007 -0.00021 -0.00014 2.11262 A76 2.10016 -0.00001 -0.00008 0.00100 0.00092 2.10108 A77 2.07027 -0.00003 0.00001 -0.00079 -0.00078 2.06949 A78 2.11300 -0.00004 -0.00010 0.00005 -0.00006 2.11294 A79 2.10066 0.00002 0.00013 -0.00023 -0.00010 2.10057 A80 2.06950 0.00001 -0.00003 0.00018 0.00015 2.06965 A81 2.11543 -0.00001 -0.00025 -0.00036 -0.00061 2.11482 A82 2.09587 0.00001 0.00026 0.00003 0.00028 2.09616 A83 2.07185 0.00001 -0.00001 0.00033 0.00033 2.07218 D1 -1.42962 -0.00017 -0.00264 -0.00466 -0.00730 -1.43691 D2 -1.61444 0.00006 -0.00396 0.00059 -0.00337 -1.61781 D3 1.56983 0.00007 -0.00247 -0.00116 -0.00362 1.56621 D4 1.96640 0.00010 -0.00088 0.01716 0.01628 1.98268 D5 -1.19978 0.00002 0.00021 0.01220 0.01241 -1.18737 D6 -0.01041 -0.00007 0.00019 -0.00192 -0.00173 -0.01214 D7 3.11740 -0.00005 0.00021 -0.00320 -0.00299 3.11441 D8 -3.12833 0.00000 -0.00087 0.00284 0.00198 -3.12635 D9 -0.00052 0.00002 -0.00085 0.00157 0.00072 0.00020 D10 -3.12690 0.00003 -0.00112 0.00523 0.00410 -3.12280 D11 0.02666 0.00003 -0.00039 0.00024 -0.00016 0.02651 D12 -0.00926 -0.00004 -0.00007 0.00039 0.00032 -0.00894 D13 -3.13888 -0.00004 0.00066 -0.00460 -0.00394 3.14037 D14 -3.13575 -0.00002 -0.00133 0.00047 -0.00086 -3.13661 D15 0.00726 0.00002 0.00126 -0.00121 0.00005 0.00731 D16 -1.63700 0.00006 -0.00064 -0.00221 -0.00285 -1.63984 D17 -0.00770 -0.00001 -0.00131 -0.00080 -0.00212 -0.00982 D18 3.13530 0.00003 0.00128 -0.00248 -0.00121 3.13410 D19 1.49105 0.00008 -0.00062 -0.00349 -0.00411 1.48694 D20 -3.07515 -0.00001 -0.00084 -0.00159 -0.00244 -3.07759 D21 -0.00415 -0.00004 -0.00071 -0.00110 -0.00181 -0.00596 D22 0.06788 0.00003 0.00179 -0.00330 -0.00152 0.06636 D23 3.13888 0.00001 0.00192 -0.00280 -0.00089 3.13799 D24 -1.55663 0.00003 0.00082 0.00126 0.00208 -1.55455 D25 1.51436 0.00001 0.00095 0.00176 0.00271 1.51707 D26 -1.52870 -0.00005 -0.00331 -0.00282 -0.00612 -1.53482 D27 1.68568 -0.00002 -0.00344 -0.00330 -0.00675 1.67893 D28 -0.00561 0.00002 -0.00020 0.00305 0.00284 -0.00277 D29 3.13993 0.00005 0.00002 0.00063 0.00064 3.14058 D30 3.06550 -0.00002 -0.00008 0.00350 0.00343 3.06893 D31 -0.07214 0.00001 0.00014 0.00108 0.00123 -0.07091 D32 1.46854 -0.00016 -0.00004 -0.00703 -0.00707 1.46148 D33 1.15946 -0.00010 0.00007 -0.00246 -0.00238 1.15708 D34 -2.00400 -0.00011 0.00080 -0.00745 -0.00664 -2.01064 D35 -0.01677 -0.00002 -0.00031 -0.00184 -0.00216 -0.01893 D36 3.13142 -0.00000 0.00183 -0.00636 -0.00453 3.12689 D37 -3.13708 -0.00001 -0.00102 0.00303 0.00201 -3.13506 D38 0.01111 0.00000 0.00113 -0.00149 -0.00036 0.01075 D39 -3.12110 0.00001 -0.00137 0.00623 0.00485 -3.11624 D40 0.02360 -0.00000 -0.00201 0.00437 0.00236 0.02596 D41 -0.00051 0.00001 -0.00068 0.00146 0.00078 0.00026 D42 -3.13900 -0.00001 -0.00133 -0.00040 -0.00172 -3.14072 D43 -0.01450 -0.00001 -0.00013 -0.00029 -0.00042 -0.01492 D44 3.13238 -0.00000 -0.00111 0.00250 0.00139 3.13377 D45 3.13360 0.00001 0.00198 -0.00475 -0.00276 3.13084 D46 -0.00271 0.00001 0.00100 -0.00196 -0.00096 -0.00366 D47 0.00676 -0.00001 -0.00130 0.00208 0.00078 0.00755 D48 -3.09145 0.00001 -0.00027 0.00525 0.00499 -3.08646 D49 -3.14021 -0.00001 -0.00030 -0.00075 -0.00105 -3.14126 D50 0.04476 0.00001 0.00073 0.00242 0.00315 0.04791 D51 0.00383 0.00002 0.00174 -0.00212 -0.00037 0.00345 D52 3.13502 0.00003 0.00143 -0.00115 0.00027 3.13529 D53 3.10207 0.00000 0.00068 -0.00524 -0.00456 3.09750 D54 -0.04993 0.00001 0.00036 -0.00428 -0.00392 -0.05385 D55 -1.62586 0.00005 0.00139 -0.00378 -0.00238 -1.62824 D56 1.56057 0.00006 0.00246 -0.00054 0.00193 1.56251 D57 -0.00697 -0.00002 -0.00077 0.00036 -0.00041 -0.00738 D58 3.13157 -0.00001 -0.00014 0.00218 0.00204 3.13362 D59 -3.13833 -0.00003 -0.00046 -0.00059 -0.00105 -3.13938 D60 0.00021 -0.00001 0.00018 0.00123 0.00141 0.00162 D61 0.01252 0.00002 0.00059 -0.00274 -0.00215 0.01038 D62 -3.14088 0.00003 -0.00013 0.00219 0.00206 -3.13882 D63 -3.13296 -0.00001 0.00038 -0.00036 0.00002 -3.13294 D64 -0.00318 -0.00000 -0.00034 0.00457 0.00423 0.00105 D65 -1.44268 -0.00014 -0.00114 0.00017 -0.00093 -1.44361 D66 1.98856 -0.00000 0.00286 0.00789 0.01076 1.99931 D67 -1.17257 -0.00005 0.00249 0.00422 0.00672 -1.16585 D68 -0.02033 0.00002 0.00041 -0.00279 -0.00238 -0.02271 D69 3.12112 -0.00003 0.00002 -0.00366 -0.00364 3.11748 D70 3.14004 0.00007 0.00077 0.00072 0.00149 3.14152 D71 -0.00170 0.00002 0.00037 -0.00015 0.00022 -0.00148 D72 -3.13313 0.00008 0.00022 0.00435 0.00457 -3.12856 D73 0.01671 0.00005 0.00024 0.00381 0.00406 0.02076 D74 -0.01057 0.00003 -0.00014 0.00074 0.00060 -0.00997 D75 3.13927 0.00000 -0.00012 0.00020 0.00009 3.13935 D76 3.14146 0.00002 0.00057 0.00084 0.00141 -3.14032 D77 0.00986 -0.00006 -0.00019 -0.00173 -0.00192 0.00794 D78 -0.00027 -0.00002 0.00018 -0.00001 0.00016 -0.00011 D79 -3.13187 -0.00011 -0.00058 -0.00259 -0.00317 -3.13504 D80 -3.09687 0.00012 -0.00002 0.00427 0.00424 -3.09262 D81 -0.00561 0.00005 -0.00022 0.00294 0.00272 -0.00290 D82 0.05487 0.00003 -0.00079 0.00166 0.00086 0.05574 D83 -3.13706 -0.00003 -0.00099 0.00033 -0.00067 -3.13772 D84 -1.53091 -0.00007 -0.00604 -0.00637 -0.01240 -1.54331 D85 1.66268 -0.00000 -0.00585 -0.00501 -0.01085 1.65183 D86 -0.00665 -0.00000 0.00045 -0.00235 -0.00190 -0.00854 D87 3.14132 -0.00002 -0.00029 -0.00130 -0.00159 3.13973 D88 3.08465 -0.00007 0.00026 -0.00366 -0.00339 3.08126 D89 -0.05057 -0.00009 -0.00048 -0.00261 -0.00309 -0.05365 D90 1.46850 -0.00022 -0.00020 -0.00536 -0.00558 1.46293 D91 1.13486 -0.00003 0.00572 0.00211 0.00783 1.14269 D92 -2.03888 -0.00003 0.00751 -0.00200 0.00552 -2.03336 D93 -0.02401 -0.00001 0.00184 -0.00281 -0.00097 -0.02498 D94 3.12340 0.00000 0.00199 -0.00293 -0.00093 3.12247 D95 -3.13427 0.00000 0.00009 0.00119 0.00128 -3.13299 D96 0.01315 0.00001 0.00024 0.00108 0.00132 0.01446 D97 -3.11010 0.00000 -0.00246 0.00292 0.00046 -3.10964 D98 0.03103 -0.00002 -0.00213 0.00306 0.00093 0.03196 D99 0.00064 -0.00001 -0.00074 -0.00102 -0.00177 -0.00113 D100 -3.14142 -0.00002 -0.00041 -0.00089 -0.00130 3.14047 D101 -0.01774 0.00000 0.00053 0.00034 0.00087 -0.01687 D102 3.13088 -0.00000 -0.00053 0.00097 0.00044 3.13133 D103 3.12960 0.00001 0.00067 0.00023 0.00091 3.13051 D104 -0.00497 0.00001 -0.00038 0.00086 0.00048 -0.00449 D105 -3.09238 -0.00001 0.00068 -0.00345 -0.00277 -3.09514 D106 0.00793 -0.00002 -0.00077 -0.00179 -0.00256 0.00537 D107 0.04207 -0.00001 0.00176 -0.00409 -0.00233 0.03973 D108 -3.14081 -0.00001 0.00031 -0.00243 -0.00213 3.14024 D109 3.10619 0.00001 -0.00120 0.00357 0.00237 3.10856 D110 -0.04307 0.00001 -0.00229 0.00394 0.00165 -0.04142 D111 0.00584 0.00002 0.00027 0.00184 0.00211 0.00795 D112 3.13977 0.00002 -0.00082 0.00222 0.00140 3.14116 D113 -0.01018 -0.00001 0.00050 -0.00045 0.00004 -0.01014 D114 3.13187 0.00001 0.00017 -0.00058 -0.00041 3.13145 D115 3.13895 -0.00001 0.00157 -0.00082 0.00075 3.13969 D116 -0.00219 0.00001 0.00124 -0.00095 0.00029 -0.00190 D117 0.01499 -0.00004 -0.00028 0.00053 0.00026 0.01524 D118 -3.13474 -0.00001 -0.00030 0.00106 0.00077 -3.13398 D119 -3.13287 -0.00002 0.00045 -0.00049 -0.00004 -3.13291 D120 0.00058 0.00001 0.00043 0.00004 0.00047 0.00105 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.079144 0.001800 NO RMS Displacement 0.017992 0.001200 NO Predicted change in Energy=-5.474337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.510026 -2.308241 -0.550106 2 16 0 4.239373 -1.424366 1.361374 3 6 0 3.716940 0.216766 0.919188 4 6 0 2.426082 0.651204 1.214371 5 9 0 1.561021 -0.168268 1.822052 6 6 0 2.016875 1.938116 0.903892 7 9 0 0.769158 2.307054 1.213659 8 6 0 2.877891 2.836962 0.279372 9 16 0 2.384198 4.514813 -0.030704 10 16 0 1.445307 4.338686 -1.925353 11 6 0 -0.192358 3.820339 -1.463500 12 6 0 -1.056141 4.656671 -0.754448 13 9 0 -0.653776 5.878371 -0.383480 14 6 0 -2.334441 4.246761 -0.416385 15 6 0 -2.809653 2.987835 -0.789119 16 6 0 -1.949513 2.154626 -1.505217 17 6 0 -0.664719 2.560767 -1.832348 18 9 0 0.120220 1.717497 -2.512209 19 9 0 -2.350947 0.933835 -1.881889 20 9 0 -3.115357 5.087274 0.271761 21 6 0 4.171221 2.401804 -0.017958 22 6 0 4.583147 1.120530 0.301130 23 9 0 5.834965 0.752014 -0.002086 24 9 0 5.041322 3.223462 -0.619274 25 16 0 -4.477866 2.491510 -0.428668 26 16 0 -4.227423 1.493617 1.426486 27 6 0 -3.706598 -0.119195 0.888546 28 6 0 -2.424221 -0.581137 1.186420 29 9 0 -1.565767 0.194253 1.856585 30 6 0 -2.012974 -1.847443 0.798561 31 9 0 -0.772732 -2.241845 1.111020 32 6 0 -2.863112 -2.697013 0.090474 33 16 0 -2.362493 -4.346929 -0.342425 34 16 0 -1.407302 -4.033196 -2.210316 35 6 0 0.227150 -3.551925 -1.701132 36 6 0 1.079819 -4.433137 -1.034163 37 9 0 0.665104 -5.670494 -0.735082 38 6 0 2.357950 -4.052120 -0.663435 39 6 0 2.845475 -2.778083 -0.962174 40 6 0 1.998286 -1.901654 -1.640550 41 6 0 0.712430 -2.278263 -1.997991 42 9 0 -0.059535 -1.392026 -2.637009 43 9 0 2.413144 -0.667404 -1.952360 44 9 0 3.126317 -4.935445 -0.015686 45 6 0 -4.144399 -2.231204 -0.212143 46 6 0 -4.559443 -0.972218 0.186764 47 9 0 -5.800636 -0.576491 -0.120848 48 9 0 -5.001401 -3.002487 -0.891163 49 17 0 2.970683 2.646220 4.140054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123262 0.000000 3 C 3.027123 1.778139 0.000000 4 C 4.026725 2.760005 1.393623 0.000000 5 F 4.347786 2.993923 2.368840 1.337587 0.000000 6 C 5.134341 4.056485 2.419401 1.385637 2.342578 7 F 6.197250 5.097814 3.625664 2.342485 2.669159 8 C 5.461227 4.602529 2.824675 2.419895 3.625660 9 S 7.165402 6.376002 4.599098 4.059488 5.103095 10 S 7.447513 7.198760 5.499269 4.941388 5.862514 11 C 7.778573 7.424761 5.826281 4.906184 5.456939 12 C 8.918182 8.336557 6.730239 5.660909 6.063656 13 F 9.680560 8.961997 7.270067 6.273909 6.806728 14 C 9.478009 8.862118 7.392146 6.184656 6.299024 15 C 9.037878 8.589581 7.293391 6.073445 5.990158 16 C 7.909176 7.702522 6.460784 5.366774 5.365669 17 C 7.220068 7.080344 5.680162 4.741517 5.075056 18 F 6.271110 6.468645 5.192599 4.510142 4.941441 19 F 7.704393 7.714414 6.721569 5.699712 5.498846 20 F 10.654368 9.883358 8.415538 7.160640 7.203654 21 C 4.752104 4.067774 2.420538 2.762019 4.099274 22 C 3.533612 2.778271 1.396101 2.388976 3.620421 23 F 3.379489 3.023502 2.370921 3.620831 4.737192 24 F 5.557589 5.115506 3.627819 4.101006 5.438419 25 S 10.189925 9.722581 8.610809 7.331493 6.971967 26 S 9.731601 8.955752 8.062295 6.709975 6.035264 27 C 8.624068 8.066318 7.431200 6.189461 5.349921 28 C 7.354060 6.719012 6.198542 5.004486 4.056679 29 F 6.997849 6.046884 5.365278 4.068918 3.147923 30 C 6.676883 6.291868 6.091587 5.110905 4.079290 31 F 5.538166 5.084500 5.122375 4.314258 3.201826 32 C 7.411117 7.326671 7.243892 6.359974 5.381995 33 S 7.171534 7.418149 7.705744 7.094743 6.126999 34 S 6.383302 7.172719 7.356211 6.954632 6.325235 35 C 4.605935 5.477534 5.766086 5.567921 5.063711 36 C 4.063966 4.977357 5.691361 5.720039 5.155446 37 F 5.111006 5.932969 6.834482 6.845821 6.133195 38 C 2.772254 3.813751 4.751310 5.064786 4.679428 39 C 1.778000 3.028924 3.642540 4.083288 4.026520 40 C 2.768252 3.776483 3.740821 3.853656 3.896850 41 C 4.064358 4.945078 4.874647 4.673076 4.445774 42 F 5.106418 5.871007 5.431070 5.018586 4.899695 43 F 3.009249 3.858619 3.275276 3.430318 3.901466 44 F 3.017028 3.932284 5.269545 5.763160 5.343538 45 C 8.661364 8.568230 8.311024 7.315356 6.398865 46 C 9.196913 8.888381 8.393370 7.244932 6.385968 47 F 10.463889 10.184186 9.607039 8.424306 7.624664 48 F 9.542827 9.641384 9.468391 8.541090 7.645895 49 Cl 6.993844 5.089234 4.102819 3.582779 3.909172 6 7 8 9 10 6 C 0.000000 7 F 1.337486 0.000000 8 C 1.392587 2.366527 0.000000 9 S 2.765459 3.005161 1.776251 0.000000 10 S 3.754205 3.799750 3.027918 2.121847 0.000000 11 C 3.745400 3.222068 3.664842 3.028835 1.778746 12 C 4.425388 3.567332 4.456090 3.518503 2.780175 13 F 4.931056 4.162919 4.707677 3.348586 3.025584 14 C 5.099698 4.006473 5.444265 4.741957 4.070863 15 C 5.221452 4.157219 5.789006 5.466529 4.606572 16 C 4.645742 3.847947 5.191741 5.150313 4.058501 17 C 3.881450 3.376172 4.133490 4.044764 2.760771 18 F 3.913530 3.827635 4.080549 4.371321 2.995144 19 F 5.277028 4.604694 5.969396 6.218673 5.099651 20 F 6.054468 4.868906 6.401795 5.537535 5.117357 21 C 2.388728 3.619377 1.396591 2.767385 3.849711 22 C 2.759986 4.097202 2.419609 4.057912 5.015954 23 F 4.099445 5.436781 3.629120 5.105612 5.986007 24 F 3.622076 4.738231 2.374317 3.012360 3.985084 25 S 6.653091 5.501138 7.397825 7.165197 6.382484 26 S 6.281873 5.066833 7.321607 7.413809 7.176984 27 C 6.082015 5.101448 7.243304 7.708232 7.371082 28 C 5.113686 4.305817 6.373266 7.111328 6.990067 29 F 4.096828 3.213900 5.405331 6.150717 6.367570 30 C 5.530030 5.017212 6.792185 7.778246 7.592602 31 F 5.029600 4.804211 6.309752 7.544678 7.579093 32 C 6.779406 6.284554 7.976195 8.919607 8.492767 33 S 7.761053 7.516922 8.913839 10.057769 9.614827 34 S 7.555120 7.527241 8.471157 9.601804 8.849124 35 C 6.334810 6.566386 7.194908 8.515601 7.987235 36 C 6.725102 7.111919 7.603471 9.098030 8.824550 37 F 7.899649 8.212776 8.848861 10.353352 10.109853 38 C 6.201272 6.818126 6.972709 8.590308 8.534107 39 C 5.139193 5.907957 5.750757 7.366596 7.316869 40 C 4.606340 5.231682 5.187898 6.626582 6.271263 41 C 5.282078 5.598486 6.003426 7.267111 6.657807 42 F 5.285764 5.403478 5.917608 6.903290 5.967584 43 F 3.886379 4.644757 4.180573 5.527113 5.098859 44 F 7.022985 7.715004 7.781971 9.479364 9.616762 45 C 7.522636 6.838987 8.674125 9.389582 8.794507 46 C 7.227190 6.340515 8.356577 8.852624 8.289980 47 F 8.275676 7.297804 9.334274 9.639555 8.939737 48 F 8.768578 8.119166 9.876869 10.573422 9.824581 49 Cl 3.447305 3.677708 3.866505 4.607693 6.479227 11 12 13 14 15 11 C 0.000000 12 C 1.395825 0.000000 13 F 2.369567 1.338681 0.000000 14 C 2.422149 1.384328 2.342620 0.000000 15 C 2.828088 2.420954 3.628711 1.396299 0.000000 16 C 2.421556 2.760796 4.099208 2.389718 1.395304 17 C 1.394882 2.389120 3.620198 2.763240 2.423108 18 F 2.370536 3.621090 4.737450 4.100611 3.628629 19 F 3.628562 4.099653 5.438203 3.622630 2.371386 20 F 3.627696 2.340704 2.667312 1.337847 2.372038 21 C 4.810681 5.740396 5.958248 6.773938 7.047745 22 C 5.762667 6.739444 7.108524 7.625035 7.702529 23 F 6.919464 7.956113 8.278211 8.895173 8.963690 24 F 5.334828 6.265095 6.287948 7.449173 7.856346 25 S 4.604589 4.062297 5.108476 2.770438 1.777414 26 S 5.481551 4.981808 5.939107 3.815672 3.025172 27 C 5.779440 5.703792 6.848983 4.758910 3.643173 28 C 5.601453 5.750934 6.879266 5.087793 4.097423 29 F 5.104676 5.195227 6.177282 4.709572 4.043650 30 C 6.368306 6.755062 7.933022 6.222439 5.151246 31 F 6.611737 7.151910 8.257457 6.846452 5.925296 32 C 7.212742 7.619430 8.868090 6.982292 5.752742 33 S 8.524703 9.107202 10.367167 8.594053 7.361946 34 S 7.981969 8.817974 10.106646 8.522644 7.299402 35 C 7.388013 8.362063 9.562569 8.308539 7.267902 36 C 8.361975 9.341583 10.476447 9.347698 8.382056 37 F 9.557287 10.469641 11.629245 10.365846 9.329711 38 C 8.313831 9.354536 10.380922 9.536823 8.733893 39 C 7.281409 8.398888 9.354883 8.745161 8.078132 40 C 6.129557 7.288781 8.315194 7.620637 6.910016 41 C 6.188478 7.264128 8.426378 7.372980 6.449669 42 F 5.344484 6.412800 7.634802 6.473198 5.491906 43 F 5.212241 6.466583 7.396929 7.003413 6.480085 44 F 9.474889 10.490348 11.461369 10.690806 9.930372 45 C 7.335237 7.567976 8.830573 6.729167 5.417824 46 C 6.690546 6.696522 7.906325 5.705450 4.438033 47 F 7.251732 7.092085 8.259806 5.946899 4.700744 48 F 8.366924 8.616639 9.900970 7.738842 6.379508 49 Cl 6.540888 6.649314 6.636706 7.174065 7.604324 16 17 18 19 20 16 C 0.000000 17 C 1.386600 0.000000 18 F 2.342842 1.337702 0.000000 19 F 1.339165 2.343657 2.667976 0.000000 20 F 3.621776 4.100748 5.438275 4.740631 0.000000 21 C 6.303683 5.167552 4.806264 6.940306 7.771093 22 C 6.856230 5.845179 5.309328 7.272007 8.660420 23 F 8.051387 6.990519 6.315948 8.400946 9.948755 24 F 7.127347 5.871084 5.483464 7.841061 8.414223 25 S 2.768577 4.063890 5.107116 3.010313 3.014137 26 S 3.771033 4.944863 5.870727 3.844459 3.935029 27 C 3.740015 4.882467 5.439035 3.259137 5.276107 28 C 3.867125 4.698975 5.043585 3.422723 5.783178 29 F 3.910503 4.474428 4.924346 3.890974 5.371643 30 C 4.618223 5.307711 5.312298 3.877441 7.041524 31 F 5.249617 5.633842 5.440730 4.640390 7.740041 32 C 5.188381 6.014519 5.929767 4.163603 7.790482 33 S 6.617617 7.267638 6.902831 5.500596 9.484103 34 S 6.251424 6.646401 5.957762 5.066531 9.605266 35 C 6.110726 6.178807 5.332550 5.176998 9.471030 36 C 7.266180 7.252256 6.398106 6.425978 10.485378 37 F 8.286244 8.409880 7.618234 7.350435 11.447060 38 C 7.601746 7.364318 6.458629 6.965494 10.693933 39 C 6.900610 6.448409 5.480863 6.451900 9.945750 40 C 5.661877 5.200153 4.169554 5.197507 8.868562 41 C 5.194158 5.033904 4.072006 4.440196 8.605513 42 F 4.175131 4.079008 3.117214 3.351180 7.731773 43 F 5.215032 4.461920 3.355396 5.026480 8.284162 44 F 8.846008 8.594499 7.715626 8.242062 11.810842 45 C 5.071989 6.139725 6.250561 4.002749 7.406295 46 C 4.410407 5.632732 6.034755 3.576286 6.229771 47 F 4.920024 6.256937 6.785096 4.157247 6.280374 48 F 6.023860 7.116349 7.151016 4.847790 8.387716 49 Cl 7.504604 6.992356 7.296594 8.216801 7.613299 21 22 23 24 25 21 C 0.000000 22 C 1.383172 0.000000 23 F 2.343098 1.339699 0.000000 24 F 1.339321 2.340811 2.668117 0.000000 25 S 8.659297 9.193157 10.467201 9.549190 0.000000 26 S 8.570206 8.889981 10.190311 9.648167 2.121346 27 C 8.320890 8.402490 9.622560 9.485409 3.024184 28 C 7.338141 7.265164 8.450088 8.571455 4.033253 29 F 6.426524 6.409880 7.650921 7.678516 4.356615 30 C 7.547654 7.250180 8.305924 8.802695 5.138900 31 F 6.876099 6.375494 7.339200 8.164969 6.205104 32 C 8.688587 8.370471 9.357398 9.901306 5.458728 33 S 9.398941 8.862797 9.659884 10.592636 7.158665 34 S 8.794065 8.291787 8.956838 9.837442 7.427949 35 C 7.337279 6.694445 7.270367 8.381679 7.763984 36 C 7.570064 6.700711 7.110723 8.630710 8.899732 37 F 8.830012 7.908400 8.277279 9.912978 9.652064 38 C 6.734815 5.712985 5.967137 7.754775 9.465865 39 C 5.429583 4.451361 4.724447 6.399833 9.037951 40 C 5.086669 4.425519 4.944353 6.047304 7.918908 41 C 6.147096 5.640939 6.277466 7.135064 7.221681 42 F 6.257146 6.041530 6.803298 7.168872 6.283333 43 F 4.031474 3.603309 4.186547 4.880909 7.732166 44 F 7.411279 6.236790 6.299535 8.402340 10.637378 45 C 9.521134 9.363099 10.417841 10.690959 4.739421 46 C 9.362181 9.379746 10.538139 10.508479 3.518924 47 F 10.407630 10.530000 11.711800 11.499397 3.355161 48 F 10.682033 10.501637 11.502763 11.819164 5.538230 49 Cl 4.334754 4.434536 5.380470 5.222256 8.739453 26 27 28 29 30 26 S 0.000000 27 C 1.778145 0.000000 28 C 2.759306 1.395210 0.000000 29 F 2.992949 2.370339 1.336897 0.000000 30 C 4.057185 2.421425 1.386755 2.342634 0.000000 31 F 5.097851 3.628045 2.343300 2.668210 1.338427 32 C 4.605176 2.827284 2.422944 3.627902 1.394952 33 S 6.381143 4.603872 4.064771 5.108106 2.769736 34 S 7.192015 5.496282 4.948601 5.868230 3.767983 35 C 7.421773 5.827902 4.918669 5.468615 3.764556 36 C 8.327546 6.724336 5.661024 6.063686 4.428325 37 F 8.940563 7.250163 6.256009 6.788871 4.913235 38 C 8.859464 7.392922 6.191837 6.306960 5.109111 39 C 8.601104 7.309207 6.100223 6.019903 5.250791 40 C 7.726191 6.489930 5.412402 5.415280 4.694935 41 C 7.096215 5.702761 4.781139 5.114809 3.928631 42 F 6.496939 5.229790 4.568139 4.997740 3.978250 43 F 7.757818 6.769233 5.767103 5.575145 5.343275 44 F 9.873712 8.408485 7.156363 7.199642 6.050708 45 C 4.070171 2.421522 2.763641 4.100222 2.389930 46 C 2.779837 1.395526 2.389860 3.620920 2.761308 47 F 3.025655 2.369175 3.620656 4.736920 4.099636 48 F 5.117175 3.627292 4.101358 5.438092 3.622152 49 Cl 7.778475 7.925018 6.945846 5.639659 7.496361 31 32 33 34 35 31 F 0.000000 32 C 2.370313 0.000000 33 S 3.011846 1.777707 0.000000 34 S 3.826603 3.032887 2.121281 0.000000 35 C 3.259490 3.672935 3.030572 1.778292 0.000000 36 C 3.582668 4.452599 3.512185 2.780119 1.395861 37 F 4.151035 4.687370 3.327514 3.025215 2.369259 38 C 4.028269 5.446484 4.740521 4.070666 2.422255 39 C 4.204415 5.805395 5.474330 4.606439 2.828518 40 C 3.919874 5.221325 5.165355 4.057849 2.421567 41 C 3.445720 4.161916 4.058994 2.760097 1.394933 42 F 3.908781 4.123373 4.393197 2.995717 2.371333 43 F 4.691798 6.010937 6.239992 5.098128 3.627968 44 F 4.871091 6.394928 5.529931 5.117045 3.627674 45 C 3.622018 1.396513 2.769197 3.838173 4.803315 46 C 4.099438 2.421101 4.061441 5.005155 5.755911 47 F 5.437897 3.629093 5.107458 5.967920 6.905412 48 F 4.740143 2.372594 3.012055 3.964855 5.319368 49 Cl 6.861587 8.887205 9.871145 10.203360 8.947817 36 37 38 39 40 36 C 0.000000 37 F 1.338838 0.000000 38 C 1.384280 2.343073 0.000000 39 C 2.421142 3.629274 1.396459 0.000000 40 C 2.760380 4.098951 2.389271 1.395008 0.000000 41 C 2.389022 3.620001 2.763213 2.423348 1.386731 42 F 3.621547 4.737902 4.100650 3.628402 2.342494 43 F 4.098975 5.437676 3.622248 2.371148 1.338920 44 F 2.340462 2.667470 1.337994 2.372535 3.621674 45 C 5.728584 5.935781 6.767565 7.051238 6.315182 46 C 6.728291 7.086571 7.619644 7.708049 6.870717 47 F 7.940310 8.254208 8.884646 8.961589 8.055355 48 F 6.248875 6.265134 7.437314 7.850405 7.125239 49 Cl 8.970239 9.912132 8.265393 7.447917 7.419171 41 42 43 44 45 41 C 0.000000 42 F 1.337793 0.000000 43 F 2.342942 2.666076 0.000000 44 F 4.100853 5.438456 4.740833 0.000000 45 C 5.174964 4.823931 6.962413 7.759821 0.000000 46 C 5.854191 5.329081 7.299708 8.649801 1.384354 47 F 6.988543 6.321108 8.415990 9.934889 2.342975 48 F 5.864933 5.483029 7.845650 8.400154 1.338057 49 Cl 8.186931 8.450931 6.957619 8.647314 9.662053 46 47 48 49 46 C 0.000000 47 F 1.338575 0.000000 48 F 2.340778 2.667886 0.000000 49 Cl 9.242532 10.270209 10.989775 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.119981 4.570141 -0.452642 2 16 0 -2.607455 3.622094 1.383609 3 6 0 -3.062925 1.995098 0.829342 4 6 0 -2.286976 0.889021 1.170930 5 9 0 -1.182023 1.042233 1.908998 6 6 0 -2.648454 -0.387854 0.772292 7 9 0 -1.872200 -1.416112 1.131434 8 6 0 -3.793263 -0.607759 0.010483 9 16 0 -4.307360 -2.253140 -0.417879 10 16 0 -3.235025 -2.578255 -2.219720 11 6 0 -1.653931 -3.109016 -1.601360 12 6 0 -1.499492 -4.314422 -0.914721 13 9 0 -2.560805 -5.097564 -0.685880 14 6 0 -0.259903 -4.723554 -0.453859 15 6 0 0.882194 -3.951613 -0.676056 16 6 0 0.729726 -2.750596 -1.369732 17 6 0 -0.514217 -2.335053 -1.819832 18 9 0 -0.603503 -1.170203 -2.471444 19 9 0 1.790383 -1.967458 -1.604386 20 9 0 -0.173240 -5.884141 0.205962 21 6 0 -4.570589 0.500400 -0.333341 22 6 0 -4.215461 1.773906 0.073146 23 9 0 -4.996016 2.803931 -0.279807 24 9 0 -5.681589 0.348057 -1.065632 25 16 0 2.486767 -4.514233 -0.158365 26 16 0 2.646370 -3.620959 1.759107 27 6 0 3.193528 -1.982541 1.337200 28 6 0 2.375697 -0.880305 1.587876 29 9 0 1.162369 -1.047533 2.123753 30 6 0 2.799660 0.406184 1.290736 31 9 0 1.976377 1.428451 1.552579 32 6 0 4.052358 0.640287 0.723430 33 16 0 4.625640 2.293698 0.410662 34 16 0 3.870558 2.651886 -1.539052 35 6 0 2.207660 3.175960 -1.189135 36 6 0 1.938320 4.361860 -0.503917 37 9 0 2.945836 5.126454 -0.064831 38 6 0 0.638281 4.768858 -0.257983 39 6 0 -0.449525 4.015941 -0.705075 40 6 0 -0.180711 2.837511 -1.401560 41 6 0 1.121696 2.421996 -1.634171 42 9 0 1.319243 1.277213 -2.297599 43 9 0 -1.185201 2.076003 -1.853015 44 9 0 0.441073 5.908878 0.414097 45 6 0 4.867620 -0.464319 0.467613 46 6 0 4.449709 -1.747391 0.776660 47 9 0 5.272490 -2.771463 0.519576 48 9 0 6.078396 -0.299300 -0.077537 49 17 0 -4.180149 -0.538373 3.856957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512355 0.0487584 0.0305511 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9771.6802275568 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9771.5050266195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.88D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999386 -0.000412 0.000994 0.035030 Ang= -4.02 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81494832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 5204. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3191 2282. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 5204. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3204 2278. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91726585 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000059274 -0.000007341 -0.000004429 2 16 -0.000053894 0.000101710 -0.000070250 3 6 0.000234125 -0.000228516 -0.000186048 4 6 0.000118330 -0.000039288 0.000060897 5 9 -0.000372169 0.000040094 -0.000088179 6 6 -0.000229885 -0.000224410 0.000214247 7 9 -0.000304583 -0.000097587 0.000121693 8 6 0.000628987 0.000260043 -0.000116011 9 16 -0.000173729 -0.000232391 -0.000068073 10 16 -0.000022453 0.000141518 -0.000062640 11 6 0.000087943 0.000278392 0.000141518 12 6 -0.000049697 -0.000080495 -0.000042829 13 9 0.000077734 -0.000026663 0.000043563 14 6 0.000224349 0.000028340 -0.000110756 15 6 -0.000194144 -0.000125000 -0.000185590 16 6 0.000003565 0.000081513 0.000107232 17 6 -0.000125738 -0.000022960 -0.000014817 18 9 0.000134442 -0.000243948 -0.000054653 19 9 -0.000006572 0.000018700 -0.000020006 20 9 -0.000029072 0.000093548 0.000059285 21 6 -0.000235125 -0.000322375 -0.000168035 22 6 -0.000148245 0.000308152 0.000306968 23 9 0.000217539 -0.000202763 -0.000138845 24 9 0.000069135 0.000175413 0.000009076 25 16 0.000116971 0.000020165 -0.000094409 26 16 -0.000233415 -0.000001068 0.000180828 27 6 0.000019977 0.000218219 0.000111073 28 6 -0.000055130 -0.000260906 -0.000121140 29 9 0.000276644 0.000167367 0.000081041 30 6 0.000035939 -0.000015507 0.000195574 31 9 0.000135395 -0.000059975 -0.000113632 32 6 -0.000080102 -0.000284649 -0.000350612 33 16 0.000140312 0.000094824 0.000130396 34 16 -0.000112028 0.000086650 -0.000032031 35 6 -0.000037313 -0.000191434 -0.000051655 36 6 0.000163904 0.000008676 0.000081115 37 9 -0.000004811 0.000025791 0.000033584 38 6 -0.000224437 -0.000038103 -0.000059883 39 6 0.000246869 0.000127465 0.000177216 40 6 0.000076793 0.000160147 0.000056627 41 6 0.000016037 0.000202042 0.000111433 42 9 -0.000172820 0.000029690 -0.000074800 43 9 -0.000017420 0.000030093 0.000052820 44 9 0.000020395 0.000018002 0.000051812 45 6 -0.000039086 0.000188260 0.000045903 46 6 0.000081062 -0.000254014 -0.000144553 47 9 -0.000082185 0.000025369 0.000005870 48 9 -0.000027849 0.000030133 0.000009645 49 17 -0.000035271 -0.000000921 -0.000015542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628987 RMS 0.000151338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227644 RMS 0.000188306 Search for a local minimum. Step number 41 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 DE= 9.22D-06 DEPred=-5.47D-06 R=-1.68D+00 Trust test=-1.68D+00 RLast= 4.40D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 -1 ITU= 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00014 0.00209 0.00442 0.00650 0.00822 Eigenvalues --- 0.01122 0.01270 0.01522 0.01619 0.01680 Eigenvalues --- 0.01773 0.01871 0.01966 0.02062 0.02092 Eigenvalues --- 0.02145 0.02176 0.02234 0.02257 0.02289 Eigenvalues --- 0.02316 0.02328 0.02337 0.02352 0.02361 Eigenvalues --- 0.02387 0.02394 0.02426 0.02446 0.02462 Eigenvalues --- 0.02484 0.02508 0.02524 0.02555 0.02581 Eigenvalues --- 0.02658 0.02785 0.02892 0.02946 0.03024 Eigenvalues --- 0.03175 0.03497 0.04354 0.04759 0.08994 Eigenvalues --- 0.09622 0.11557 0.12266 0.13298 0.16055 Eigenvalues --- 0.17252 0.18988 0.21029 0.21744 0.23637 Eigenvalues --- 0.24000 0.24517 0.24777 0.24819 0.24889 Eigenvalues --- 0.24947 0.24968 0.24979 0.24984 0.24997 Eigenvalues --- 0.24998 0.24998 0.25000 0.25002 0.25008 Eigenvalues --- 0.25012 0.25018 0.25031 0.25037 0.25055 Eigenvalues --- 0.25099 0.25156 0.25198 0.25263 0.25454 Eigenvalues --- 0.25631 0.25754 0.26153 0.26261 0.26480 Eigenvalues --- 0.27322 0.27361 0.27633 0.27937 0.28459 Eigenvalues --- 0.28900 0.29185 0.29605 0.29875 0.29945 Eigenvalues --- 0.30292 0.30695 0.30771 0.32556 0.33907 Eigenvalues --- 0.39066 0.43031 0.43545 0.44081 0.44489 Eigenvalues --- 0.44738 0.45178 0.45346 0.45710 0.46929 Eigenvalues --- 0.47725 0.48170 0.48248 0.48767 0.48901 Eigenvalues --- 0.49347 0.49446 0.49999 0.50094 0.50487 Eigenvalues --- 0.50849 0.51136 0.52319 0.52365 0.53424 Eigenvalues --- 0.53810 0.54036 0.54657 0.54830 0.55636 Eigenvalues --- 0.55949 0.56465 0.56501 0.56885 0.56919 Eigenvalues --- 0.57031 0.58053 0.58648 0.59399 0.59772 Eigenvalues --- 0.61671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 RFO step: Lambda=-4.70984002D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32820 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.67180 0.00000 Iteration 1 RMS(Cart)= 0.01218165 RMS(Int)= 0.00002783 Iteration 2 RMS(Cart)= 0.00005990 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01238 -0.00032 -0.00026 0.00000 -0.00026 4.01213 R2 3.35993 -0.00025 -0.00064 0.00000 -0.00064 3.35929 R3 3.36020 -0.00036 -0.00107 0.00000 -0.00107 3.35912 R4 2.63357 0.00025 0.00013 0.00000 0.00013 2.63370 R5 2.63825 -0.00003 -0.00004 0.00000 -0.00005 2.63820 R6 2.52767 0.00017 -0.00001 0.00000 -0.00001 2.52766 R7 2.61847 -0.00011 -0.00011 0.00000 -0.00011 2.61836 R8 2.52748 0.00028 0.00031 0.00000 0.00031 2.52779 R9 2.63161 0.00055 0.00091 0.00000 0.00091 2.63251 R10 6.51446 -0.00003 0.00613 0.00000 0.00613 6.52060 R11 3.35663 -0.00009 -0.00016 0.00000 -0.00016 3.35647 R12 2.63918 -0.00014 -0.00017 0.00000 -0.00017 2.63900 R13 4.00971 -0.00010 0.00008 0.00000 0.00008 4.00979 R14 3.36134 -0.00019 -0.00021 0.00000 -0.00021 3.36113 R15 2.63773 -0.00018 -0.00026 0.00000 -0.00026 2.63747 R16 2.63594 0.00020 0.00026 0.00000 0.00026 2.63620 R17 2.52974 0.00001 0.00003 0.00000 0.00003 2.52977 R18 2.61600 -0.00015 -0.00021 0.00000 -0.00021 2.61579 R19 2.63862 0.00010 0.00020 0.00000 0.00020 2.63882 R20 2.52817 0.00011 0.00023 0.00000 0.00023 2.52839 R21 2.63674 -0.00004 -0.00002 0.00000 -0.00002 2.63672 R22 3.35882 -0.00009 -0.00013 0.00000 -0.00013 3.35870 R23 2.62029 0.00002 0.00006 0.00000 0.00006 2.62036 R24 2.53065 -0.00001 -0.00007 0.00000 -0.00007 2.53058 R25 2.52789 0.00026 0.00025 0.00000 0.00025 2.52814 R26 2.61382 -0.00014 -0.00024 0.00000 -0.00024 2.61357 R27 2.53095 0.00015 0.00029 0.00000 0.00029 2.53124 R28 2.53166 0.00029 0.00050 0.00000 0.00050 2.53216 R29 4.00876 0.00020 0.00145 0.00000 0.00145 4.01021 R30 3.36021 0.00008 0.00031 0.00000 0.00031 3.36051 R31 2.63656 0.00032 0.00040 0.00000 0.00040 2.63696 R32 2.63716 0.00012 0.00023 0.00000 0.00023 2.63739 R33 2.52637 0.00032 0.00033 0.00000 0.00033 2.52670 R34 2.62059 0.00010 0.00006 0.00000 0.00006 2.62064 R35 2.52926 0.00012 0.00017 0.00000 0.00017 2.52943 R36 2.63608 0.00012 0.00042 0.00000 0.00042 2.63649 R37 3.35938 -0.00027 -0.00053 0.00000 -0.00053 3.35885 R38 2.63903 0.00000 -0.00012 0.00000 -0.00012 2.63890 R39 4.00864 -0.00016 0.00016 0.00000 0.00016 4.00880 R40 3.36049 -0.00001 0.00014 0.00000 0.00014 3.36063 R41 2.63779 -0.00001 -0.00012 0.00000 -0.00012 2.63767 R42 2.63604 0.00022 0.00033 0.00000 0.00033 2.63637 R43 2.53004 -0.00001 -0.00003 0.00000 -0.00003 2.53001 R44 2.61591 -0.00025 -0.00035 0.00000 -0.00035 2.61556 R45 2.63893 -0.00003 0.00005 0.00000 0.00005 2.63898 R46 2.52844 0.00002 0.00011 0.00000 0.00011 2.52856 R47 2.63618 0.00020 0.00040 0.00000 0.00041 2.63659 R48 2.62054 0.00023 0.00026 0.00000 0.00026 2.62081 R49 2.53019 0.00001 -0.00004 0.00000 -0.00004 2.53015 R50 2.52806 0.00016 0.00008 0.00000 0.00008 2.52814 R51 2.61605 -0.00019 -0.00025 0.00000 -0.00025 2.61580 R52 2.52856 -0.00001 0.00005 0.00000 0.00005 2.52861 R53 2.52954 0.00008 0.00019 0.00000 0.00019 2.52973 A1 1.77145 -0.00084 -0.00163 0.00000 -0.00163 1.76982 A2 1.76989 -0.00114 -0.00273 0.00000 -0.00273 1.76716 A3 2.10271 0.00014 0.00058 0.00000 0.00058 2.10329 A4 2.12383 -0.00026 -0.00071 0.00000 -0.00071 2.12312 A5 2.05631 0.00012 0.00018 0.00000 0.00018 2.05649 A6 2.09935 0.00040 0.00099 0.00000 0.00099 2.10034 A7 2.11251 -0.00008 0.00001 0.00000 0.00001 2.11252 A8 2.07123 -0.00032 -0.00098 0.00000 -0.00098 2.07025 A9 2.07122 -0.00016 -0.00058 0.00000 -0.00058 2.07064 A10 2.11456 -0.00015 -0.00035 0.00000 -0.00035 2.11420 A11 1.46934 0.00003 -0.00024 0.00000 -0.00024 1.46910 A12 2.09741 0.00031 0.00093 0.00000 0.00093 2.09834 A13 1.55483 -0.00005 0.00059 0.00000 0.00059 1.55542 A14 1.68841 0.00006 0.00030 0.00000 0.00030 1.68871 A15 2.11313 -0.00003 0.00008 0.00000 0.00008 2.11321 A16 2.05662 0.00010 0.00016 0.00000 0.00016 2.05677 A17 2.11128 -0.00007 -0.00022 0.00000 -0.00022 2.11106 A18 1.77262 0.00016 0.00162 0.00000 0.00162 1.77424 A19 1.77188 -0.00123 -0.00273 0.00000 -0.00273 1.76915 A20 2.12591 -0.00028 -0.00103 0.00000 -0.00103 2.12488 A21 2.10164 0.00024 0.00109 0.00000 0.00109 2.10274 A22 2.05534 0.00004 0.00003 0.00000 0.00003 2.05537 A23 2.09622 -0.00010 -0.00017 0.00000 -0.00017 2.09604 A24 2.11539 0.00006 0.00009 0.00000 0.00009 2.11548 A25 2.07157 0.00004 0.00007 0.00000 0.00007 2.07164 A26 2.11304 0.00001 0.00012 0.00000 0.00012 2.11315 A27 2.06984 -0.00006 -0.00021 0.00000 -0.00021 2.06963 A28 2.10029 0.00005 0.00010 0.00000 0.00010 2.10039 A29 2.05511 -0.00005 -0.00025 0.00000 -0.00025 2.05486 A30 2.11421 0.00008 -0.00021 0.00000 -0.00021 2.11400 A31 2.11287 -0.00003 0.00056 0.00000 0.00057 2.11343 A32 2.11456 0.00007 0.00022 0.00000 0.00022 2.11478 A33 2.09894 -0.00004 -0.00021 0.00000 -0.00021 2.09873 A34 2.06964 -0.00003 -0.00002 0.00000 -0.00002 2.06962 A35 2.11283 -0.00013 -0.00020 0.00000 -0.00021 2.11263 A36 2.10009 0.00015 0.00017 0.00000 0.00017 2.10026 A37 2.07027 -0.00002 0.00003 0.00000 0.00003 2.07030 A38 2.11217 -0.00000 -0.00001 0.00000 -0.00001 2.11215 A39 2.10140 -0.00010 -0.00034 0.00000 -0.00034 2.10106 A40 2.06962 0.00010 0.00035 0.00000 0.00035 2.06996 A41 2.11415 0.00001 0.00001 0.00000 0.00001 2.11416 A42 2.09656 -0.00012 -0.00039 0.00000 -0.00039 2.09617 A43 2.07245 0.00011 0.00036 0.00000 0.00036 2.07281 A44 1.77001 -0.00026 0.00082 0.00000 0.00082 1.77083 A45 1.76877 -0.00042 -0.00094 0.00000 -0.00094 1.76783 A46 2.10010 0.00039 0.00190 0.00000 0.00191 2.10201 A47 2.12652 -0.00030 -0.00147 0.00000 -0.00147 2.12505 A48 2.05634 -0.00009 -0.00040 0.00000 -0.00040 2.05594 A49 2.10040 0.00012 0.00009 0.00000 0.00010 2.10049 A50 2.11203 -0.00006 -0.00003 0.00000 -0.00003 2.11200 A51 2.07076 -0.00006 -0.00007 0.00000 -0.00007 2.07070 A52 2.06984 0.00011 0.00025 0.00000 0.00025 2.07009 A53 2.11458 -0.00001 0.00019 0.00000 0.00019 2.11477 A54 2.09875 -0.00009 -0.00046 0.00000 -0.00046 2.09829 A55 2.11442 -0.00020 -0.00026 0.00000 -0.00026 2.11415 A56 2.05557 0.00003 -0.00024 0.00000 -0.00024 2.05533 A57 2.11201 0.00018 0.00061 0.00000 0.00060 2.11262 A58 1.77620 -0.00077 -0.00197 0.00000 -0.00197 1.77424 A59 1.77395 -0.00077 -0.00133 0.00000 -0.00133 1.77262 A60 2.12634 -0.00019 -0.00016 0.00000 -0.00016 2.12618 A61 2.10125 0.00016 0.00018 0.00000 0.00018 2.10143 A62 2.05511 0.00004 0.00007 0.00000 0.00007 2.05518 A63 2.09552 -0.00001 0.00019 0.00000 0.00019 2.09571 A64 2.11556 0.00004 -0.00019 0.00000 -0.00019 2.11537 A65 2.07209 -0.00002 -0.00000 0.00000 -0.00000 2.07209 A66 2.11317 0.00008 0.00044 0.00000 0.00044 2.11361 A67 2.06937 -0.00000 -0.00018 0.00000 -0.00018 2.06919 A68 2.10063 -0.00008 -0.00026 0.00000 -0.00026 2.10037 A69 2.11571 -0.00023 -0.00121 0.00000 -0.00121 2.11450 A70 2.11208 0.00019 0.00129 0.00000 0.00129 2.11337 A71 2.05465 0.00004 -0.00011 0.00000 -0.00011 2.05454 A72 2.11513 -0.00010 -0.00031 0.00000 -0.00031 2.11482 A73 2.09928 0.00005 0.00021 0.00000 0.00021 2.09949 A74 2.06875 0.00005 0.00010 0.00000 0.00010 2.06885 A75 2.11262 -0.00010 0.00011 0.00000 0.00011 2.11272 A76 2.10108 -0.00010 -0.00081 0.00000 -0.00081 2.10027 A77 2.06949 0.00019 0.00070 0.00000 0.00070 2.07019 A78 2.11294 0.00003 0.00007 0.00000 0.00007 2.11302 A79 2.10057 0.00004 0.00010 0.00000 0.00010 2.10067 A80 2.06965 -0.00007 -0.00017 0.00000 -0.00017 2.06948 A81 2.11482 0.00011 0.00039 0.00000 0.00039 2.11521 A82 2.09616 -0.00007 -0.00016 0.00000 -0.00016 2.09600 A83 2.07218 -0.00003 -0.00024 0.00000 -0.00024 2.07195 D1 -1.43691 0.00012 0.00140 0.00000 0.00139 -1.43552 D2 -1.61781 -0.00014 -0.00213 0.00000 -0.00213 -1.61994 D3 1.56621 -0.00018 -0.00126 0.00000 -0.00126 1.56495 D4 1.98268 -0.00013 -0.00992 0.00000 -0.00992 1.97276 D5 -1.18737 -0.00003 -0.00784 0.00000 -0.00784 -1.19521 D6 -0.01214 -0.00004 -0.00046 0.00000 -0.00046 -0.01260 D7 3.11441 0.00005 0.00116 0.00000 0.00116 3.11557 D8 -3.12635 -0.00013 -0.00245 0.00000 -0.00245 -3.12880 D9 0.00020 -0.00005 -0.00083 0.00000 -0.00083 -0.00063 D10 -3.12280 -0.00012 -0.00242 0.00000 -0.00242 -3.12521 D11 0.02651 0.00001 0.00061 0.00000 0.00061 0.02712 D12 -0.00894 -0.00002 -0.00038 0.00000 -0.00038 -0.00932 D13 3.14037 0.00011 0.00265 0.00000 0.00265 -3.14017 D14 -3.13661 -0.00003 -0.00025 0.00000 -0.00025 -3.13685 D15 0.00731 0.00005 0.00062 0.00000 0.00062 0.00792 D16 -1.63984 -0.00004 0.00039 0.00000 0.00039 -1.63946 D17 -0.00982 0.00006 0.00137 0.00000 0.00137 -0.00845 D18 3.13410 0.00014 0.00223 0.00000 0.00223 3.13632 D19 1.48694 0.00004 0.00200 0.00000 0.00200 1.48894 D20 -3.07759 -0.00005 0.00048 0.00000 0.00048 -3.07711 D21 -0.00596 0.00000 0.00079 0.00000 0.00079 -0.00517 D22 0.06636 0.00003 0.00135 0.00000 0.00135 0.06772 D23 3.13799 0.00009 0.00167 0.00000 0.00167 3.13965 D24 -1.55455 0.00000 0.00035 0.00000 0.00035 -1.55421 D25 1.51707 0.00006 0.00066 0.00000 0.00066 1.51773 D26 -1.53482 0.00023 0.00180 0.00000 0.00180 -1.53303 D27 1.67893 0.00016 0.00146 0.00000 0.00146 1.68039 D28 -0.00277 -0.00007 -0.00199 0.00000 -0.00199 -0.00476 D29 3.14058 0.00000 -0.00010 0.00000 -0.00010 3.14048 D30 3.06893 -0.00001 -0.00167 0.00000 -0.00167 3.06726 D31 -0.07091 0.00006 0.00023 0.00000 0.00023 -0.07068 D32 1.46148 -0.00002 0.00195 0.00000 0.00196 1.46343 D33 1.15708 -0.00005 0.00502 0.00000 0.00502 1.16210 D34 -2.01064 0.00011 0.00946 0.00000 0.00946 -2.00118 D35 -0.01893 0.00007 0.00213 0.00000 0.00213 -0.01680 D36 3.12689 0.00018 0.00429 0.00000 0.00429 3.13117 D37 -3.13506 -0.00009 -0.00221 0.00000 -0.00221 -3.13728 D38 0.01075 0.00002 -0.00005 0.00000 -0.00005 0.01070 D39 -3.11624 -0.00017 -0.00443 0.00000 -0.00443 -3.12067 D40 0.02596 -0.00006 -0.00231 0.00000 -0.00231 0.02365 D41 0.00026 -0.00003 -0.00018 0.00000 -0.00018 0.00008 D42 -3.14072 0.00009 0.00194 0.00000 0.00194 -3.13878 D43 -0.01492 0.00001 0.00058 0.00000 0.00058 -0.01434 D44 3.13377 -0.00008 -0.00081 0.00000 -0.00081 3.13296 D45 3.13084 0.00012 0.00271 0.00000 0.00271 3.13355 D46 -0.00366 0.00003 0.00133 0.00000 0.00133 -0.00234 D47 0.00755 -0.00004 -0.00084 0.00000 -0.00084 0.00670 D48 -3.08646 -0.00019 -0.00354 0.00000 -0.00354 -3.09000 D49 -3.14126 0.00005 0.00056 0.00000 0.00056 -3.14070 D50 0.04791 -0.00009 -0.00213 0.00000 -0.00213 0.04578 D51 0.00345 0.00003 0.00061 0.00000 0.00061 0.00406 D52 3.13529 -0.00004 0.00005 0.00000 0.00005 3.13534 D53 3.09750 0.00018 0.00328 0.00000 0.00328 3.10078 D54 -0.05385 0.00011 0.00272 0.00000 0.00272 -0.05113 D55 -1.62824 0.00007 -0.00007 0.00000 -0.00007 -1.62832 D56 1.56251 -0.00009 -0.00283 0.00000 -0.00283 1.55968 D57 -0.00738 0.00000 -0.00011 0.00000 -0.00011 -0.00749 D58 3.13362 -0.00012 -0.00219 0.00000 -0.00219 3.13142 D59 -3.13938 0.00007 0.00045 0.00000 0.00045 -3.13893 D60 0.00162 -0.00005 -0.00164 0.00000 -0.00164 -0.00002 D61 0.01038 0.00008 0.00182 0.00000 0.00182 0.01220 D62 -3.13882 -0.00005 -0.00117 0.00000 -0.00117 -3.13999 D63 -3.13294 0.00001 -0.00004 0.00000 -0.00004 -3.13298 D64 0.00105 -0.00012 -0.00303 0.00000 -0.00303 -0.00198 D65 -1.44361 0.00020 -0.00351 0.00000 -0.00351 -1.44712 D66 1.99931 -0.00014 -0.00460 0.00000 -0.00460 1.99472 D67 -1.16585 -0.00005 -0.00239 0.00000 -0.00238 -1.16823 D68 -0.02271 -0.00001 0.00087 0.00000 0.00087 -0.02184 D69 3.11748 0.00007 0.00236 0.00000 0.00236 3.11984 D70 3.14152 -0.00009 -0.00124 0.00000 -0.00124 3.14028 D71 -0.00148 -0.00001 0.00025 0.00000 0.00025 -0.00123 D72 -3.12856 -0.00010 -0.00297 0.00000 -0.00297 -3.13153 D73 0.02076 -0.00008 -0.00237 0.00000 -0.00237 0.01839 D74 -0.00997 -0.00001 -0.00078 0.00000 -0.00078 -0.01075 D75 3.13935 0.00001 -0.00019 0.00000 -0.00019 3.13917 D76 -3.14032 -0.00010 -0.00157 0.00000 -0.00157 3.14130 D77 0.00794 0.00003 0.00135 0.00000 0.00135 0.00928 D78 -0.00011 -0.00002 -0.00011 0.00000 -0.00011 -0.00021 D79 -3.13504 0.00011 0.00281 0.00000 0.00281 -3.13223 D80 -3.09262 -0.00009 -0.00464 0.00000 -0.00464 -3.09726 D81 -0.00290 -0.00003 -0.00235 0.00000 -0.00235 -0.00525 D82 0.05574 0.00004 -0.00168 0.00000 -0.00168 0.05406 D83 -3.13772 0.00010 0.00062 0.00000 0.00062 -3.13711 D84 -1.54331 0.00023 0.00522 0.00000 0.00522 -1.53809 D85 1.65183 0.00017 0.00288 0.00000 0.00288 1.65470 D86 -0.00854 0.00001 0.00182 0.00000 0.00182 -0.00673 D87 3.13973 0.00000 0.00094 0.00000 0.00094 3.14067 D88 3.08126 0.00006 0.00408 0.00000 0.00408 3.08534 D89 -0.05365 0.00005 0.00320 0.00000 0.00320 -0.05046 D90 1.46293 0.00008 0.00103 0.00000 0.00104 1.46396 D91 1.14269 -0.00002 -0.00098 0.00000 -0.00098 1.14171 D92 -2.03336 0.00007 0.00245 0.00000 0.00245 -2.03091 D93 -0.02498 0.00001 0.00149 0.00000 0.00149 -0.02349 D94 3.12247 0.00003 0.00181 0.00000 0.00181 3.12428 D95 -3.13299 -0.00009 -0.00186 0.00000 -0.00186 -3.13484 D96 0.01446 -0.00007 -0.00154 0.00000 -0.00154 0.01293 D97 -3.10964 -0.00001 -0.00166 0.00000 -0.00166 -3.11130 D98 0.03196 -0.00003 -0.00180 0.00000 -0.00180 0.03015 D99 -0.00113 0.00008 0.00162 0.00000 0.00162 0.00050 D100 3.14047 0.00006 0.00148 0.00000 0.00148 -3.14123 D101 -0.01687 -0.00001 -0.00011 0.00000 -0.00011 -0.01697 D102 3.13133 -0.00001 -0.00006 0.00000 -0.00005 3.13127 D103 3.13051 0.00001 0.00021 0.00000 0.00021 3.13071 D104 -0.00449 0.00001 0.00026 0.00000 0.00026 -0.00423 D105 -3.09514 0.00003 0.00245 0.00000 0.00246 -3.09269 D106 0.00537 0.00008 0.00165 0.00000 0.00165 0.00702 D107 0.03973 0.00002 0.00240 0.00000 0.00240 0.04213 D108 3.14024 0.00007 0.00160 0.00000 0.00160 -3.14134 D109 3.10856 -0.00003 -0.00243 0.00000 -0.00243 3.10613 D110 -0.04142 -0.00004 -0.00209 0.00000 -0.00209 -0.04351 D111 0.00795 -0.00006 -0.00156 0.00000 -0.00157 0.00639 D112 3.14116 -0.00008 -0.00123 0.00000 -0.00123 3.13994 D113 -0.01014 -0.00002 -0.00007 0.00000 -0.00007 -0.01021 D114 3.13145 0.00000 0.00006 0.00000 0.00006 3.13152 D115 3.13969 -0.00000 -0.00041 0.00000 -0.00041 3.13929 D116 -0.00190 0.00002 -0.00027 0.00000 -0.00027 -0.00217 D117 0.01524 0.00001 -0.00027 0.00000 -0.00027 0.01498 D118 -3.13398 -0.00001 -0.00086 0.00000 -0.00086 -3.13483 D119 -3.13291 0.00002 0.00060 0.00000 0.00060 -3.13231 D120 0.00105 0.00000 0.00001 0.00000 0.00001 0.00106 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.063424 0.001800 NO RMS Displacement 0.012217 0.001200 NO Predicted change in Energy=-1.790176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.507516 -2.304224 -0.554861 2 16 0 4.239115 -1.428383 1.360478 3 6 0 3.715115 0.212410 0.921184 4 6 0 2.420475 0.642025 1.207044 5 9 0 1.551450 -0.181620 1.803308 6 6 0 2.009912 1.928593 0.897190 7 9 0 0.758177 2.292009 1.197850 8 6 0 2.873714 2.831739 0.281716 9 16 0 2.378480 4.509317 -0.026895 10 16 0 1.450284 4.339586 -1.927438 11 6 0 -0.188855 3.820719 -1.471878 12 6 0 -1.055565 4.658760 -0.768708 13 9 0 -0.655472 5.882360 -0.401504 14 6 0 -2.333398 4.247911 -0.430486 15 6 0 -2.805234 2.985664 -0.796614 16 6 0 -1.942164 2.150799 -1.507213 17 6 0 -0.657785 2.557996 -1.834802 18 9 0 0.130831 1.711863 -2.507066 19 9 0 -2.340238 0.926987 -1.877459 20 9 0 -3.116747 5.090288 0.252831 21 6 0 4.170118 2.400694 -0.007677 22 6 0 4.583478 1.120215 0.312194 23 9 0 5.838049 0.754706 0.015626 24 9 0 5.042318 3.226821 -0.600110 25 16 0 -4.471335 2.486146 -0.431173 26 16 0 -4.216606 1.497026 1.428967 27 6 0 -3.698039 -0.118379 0.896114 28 6 0 -2.413537 -0.579932 1.186315 29 9 0 -1.549495 0.197641 1.847048 30 6 0 -2.005321 -1.847387 0.798900 31 9 0 -0.762397 -2.240951 1.102011 32 6 0 -2.859994 -2.698287 0.097465 33 16 0 -2.359666 -4.346695 -0.340330 34 16 0 -1.412166 -4.024482 -2.210788 35 6 0 0.223353 -3.544172 -1.703866 36 6 0 1.077909 -4.427451 -1.042201 37 9 0 0.665197 -5.666644 -0.748063 38 6 0 2.355825 -4.046440 -0.671426 39 6 0 2.841765 -2.770492 -0.964672 40 6 0 1.991986 -1.890982 -1.636225 41 6 0 0.706015 -2.267703 -1.993680 42 9 0 -0.069356 -1.379557 -2.625973 43 9 0 2.404359 -0.654290 -1.941490 44 9 0 3.126118 -4.931894 -0.028768 45 6 0 -4.143594 -2.233368 -0.196277 46 6 0 -4.555725 -0.973594 0.202711 47 9 0 -5.799157 -0.578695 -0.097261 48 9 0 -5.005536 -3.005920 -0.867610 49 17 0 2.937121 2.629667 4.146048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123125 0.000000 3 C 3.023253 1.777571 0.000000 4 C 4.017516 2.759997 1.393692 0.000000 5 F 4.336443 2.995673 2.369567 1.337583 0.000000 6 C 5.124766 4.056263 2.419417 1.385579 2.341845 7 F 6.185054 5.097518 3.625570 2.342171 2.667340 8 C 5.454108 4.601814 2.824493 2.420022 3.625460 9 S 7.157924 6.375190 4.598788 4.059595 5.102794 10 S 7.441159 7.201211 5.502516 4.943501 5.862594 11 C 7.772500 7.428475 5.829891 4.908088 5.456577 12 C 8.914973 8.343883 6.736850 5.667505 6.069685 13 F 9.679883 8.972654 7.280101 6.285697 6.819352 14 C 9.473334 8.867119 7.395728 6.187345 6.301003 15 C 9.028714 8.588347 7.290865 6.067563 5.980968 16 C 7.896365 7.696909 6.454400 5.355017 5.348371 17 C 7.208313 7.076770 5.676222 4.732807 5.061824 18 F 6.252634 6.457325 5.181539 4.492398 4.917597 19 F 7.686464 7.701941 6.708974 5.679767 5.470127 20 F 10.651787 9.890837 8.421088 7.166477 7.210344 21 C 4.748632 4.066748 2.420413 2.762194 4.099444 22 C 3.533318 2.777199 1.396077 2.389142 3.620965 23 F 3.384202 3.021770 2.370858 3.621048 4.737874 24 F 5.557024 5.114681 3.628012 4.101345 5.438754 25 S 10.177559 9.716249 8.603296 7.319944 6.955848 26 S 9.720874 8.947733 8.051105 6.695605 6.019008 27 C 8.614778 8.057926 7.420574 6.173420 5.327677 28 C 7.342060 6.708798 6.185344 4.986109 4.032425 29 F 6.979676 6.032305 5.345424 4.045707 3.124358 30 C 6.667715 6.283623 6.081210 5.094254 4.053916 31 F 5.524601 5.073677 5.108796 4.295725 3.175933 32 C 7.406823 7.321558 7.237591 6.346038 5.357644 33 S 7.167699 7.413043 7.699339 7.080356 6.102447 34 S 6.383104 7.171517 7.351838 6.938804 6.297902 35 C 4.605620 5.476597 5.761528 5.552025 5.036950 36 C 4.062980 4.975993 5.686656 5.706240 5.133054 37 F 5.109463 5.931416 6.830203 6.833941 6.113953 38 C 2.771044 3.811777 4.745723 5.051191 4.659201 39 C 1.777661 3.026577 3.635506 4.066830 4.003609 40 C 2.769117 3.774099 3.732798 3.831959 3.866055 41 C 4.064842 4.943443 4.868478 4.653012 4.414025 42 F 5.108060 5.870017 5.425763 4.997807 4.866271 43 F 3.011361 3.855975 3.265602 3.404990 3.869675 44 F 3.014911 3.929804 5.264332 5.752716 5.329276 45 C 8.658829 8.563954 8.306014 7.302342 6.375072 46 C 9.191672 8.882369 8.386275 7.230926 6.362918 47 F 10.460133 10.179091 9.601274 8.411524 7.602714 48 F 9.544022 9.639325 9.466108 8.529791 7.622634 49 Cl 6.993424 5.091401 4.104650 3.585442 3.913036 6 7 8 9 10 6 C 0.000000 7 F 1.337651 0.000000 8 C 1.393067 2.367722 0.000000 9 S 2.765847 3.006965 1.776165 0.000000 10 S 3.755608 3.799869 3.029870 2.121891 0.000000 11 C 3.745291 3.218893 3.665038 3.025451 1.778633 12 C 4.430144 3.571907 4.458770 3.516430 2.779174 13 F 4.941978 4.176955 4.714682 3.351185 3.023712 14 C 5.099638 4.004356 5.443050 4.736350 4.070076 15 C 5.212677 4.142093 5.782468 5.457552 4.606658 16 C 4.631354 3.824807 5.182338 5.140225 4.059074 17 C 3.869954 3.357480 4.126266 4.036717 2.761630 18 F 3.894468 3.802175 4.068764 4.362216 2.996974 19 F 5.256016 4.573946 5.956125 6.206769 5.100627 20 F 6.057569 4.872213 6.402148 5.532928 5.116141 21 C 2.389174 3.620284 1.396500 2.767061 3.852568 22 C 2.760242 4.097611 2.419408 4.057463 5.019682 23 F 4.099976 5.437468 3.629346 5.105637 5.989937 24 F 3.622539 4.739241 2.374142 3.011545 3.987826 25 S 6.639426 5.480802 7.387651 7.153784 6.382760 26 S 6.264070 5.043201 7.305497 7.395173 7.173510 27 C 6.063894 5.075320 7.229705 7.693608 7.372322 28 C 5.093446 4.278778 6.357108 7.094769 6.987577 29 F 4.070357 3.183266 5.380847 6.126271 6.356188 30 C 5.512693 4.993063 6.779874 7.765779 7.592942 31 F 5.011262 4.782160 6.294948 7.530315 7.574760 32 C 6.764877 6.261394 7.968095 8.911039 8.497669 33 S 7.746219 7.493952 8.905343 10.048742 9.616970 34 S 7.537192 7.498483 8.461035 9.589792 8.844860 35 C 6.317313 6.539648 7.184650 8.503851 7.981790 36 C 6.710378 7.090219 7.594309 9.087803 8.819481 37 F 7.886872 8.193618 8.840843 10.344351 10.106034 38 C 6.187183 6.798721 6.963192 8.580030 8.527778 39 C 5.122491 5.886150 5.739295 7.354569 7.308649 40 C 4.583413 5.201123 5.173011 6.610836 6.260849 41 C 5.259865 5.565928 5.990046 7.252129 6.649405 42 F 5.261169 5.365336 5.903502 6.886650 5.958679 43 F 3.858106 4.609343 4.161171 5.507193 5.084216 44 F 7.012104 7.700423 7.773938 9.470767 9.611124 45 C 7.508877 6.815422 8.667549 9.382427 8.802960 46 C 7.211976 6.316013 8.347657 8.842976 8.296961 47 F 8.261779 7.274399 9.327025 9.631540 8.949494 48 F 8.756738 8.096577 9.873288 10.569261 9.836529 49 Cl 3.450550 3.681533 3.870132 4.610707 6.482418 11 12 13 14 15 11 C 0.000000 12 C 1.395689 0.000000 13 F 2.369345 1.338697 0.000000 14 C 2.421994 1.384214 2.342584 0.000000 15 C 2.828204 2.421027 3.628834 1.396405 0.000000 16 C 2.421564 2.760673 4.099112 2.389620 1.395292 17 C 1.395019 2.389141 3.620186 2.763258 2.423277 18 F 2.370884 3.621275 4.737586 4.100751 3.628870 19 F 3.628586 4.099494 5.438070 3.622474 2.371202 20 F 3.627530 2.340561 2.667097 1.337967 2.372302 21 C 4.812588 5.743326 5.963507 6.773973 7.044157 22 C 5.766351 6.744513 7.115756 7.627400 7.700806 23 F 6.923632 7.961076 8.284483 8.897980 8.963440 24 F 5.336466 6.266024 6.289368 7.447992 7.853715 25 S 4.604757 4.062225 5.108421 2.770305 1.777346 26 S 5.480623 4.981819 5.938304 3.817251 3.026751 27 C 5.782582 5.707483 6.852000 4.763046 3.646576 28 C 5.601869 5.754138 6.882818 5.092008 4.098647 29 F 5.098363 5.194972 6.178292 4.712362 4.042141 30 C 6.370511 6.759392 7.938013 6.226692 5.152078 31 F 6.610424 7.154827 8.261971 6.849958 5.924142 32 C 7.217705 7.624458 8.873353 6.986108 5.754101 33 S 8.526399 9.109468 10.370226 8.595119 7.360042 34 S 7.974313 8.809396 10.099090 8.511794 7.285786 35 C 7.380065 8.354534 9.556568 8.299098 7.254943 36 C 8.355934 9.337331 10.474126 9.342009 8.372180 37 F 9.553187 10.467828 11.629436 10.362955 9.322483 38 C 8.307125 9.350270 10.378913 9.531166 8.723685 39 C 7.272276 8.391745 9.349849 8.736456 8.065369 40 C 6.116095 7.275938 8.304121 7.605838 6.892020 41 C 6.175917 7.251180 8.414998 7.357638 6.431151 42 F 5.328142 6.394007 7.617561 6.450927 5.466877 43 F 5.193361 6.447867 7.379832 6.982911 6.457543 44 F 9.469945 10.488786 11.462437 10.688149 9.922613 45 C 7.342962 7.573971 8.835958 6.733398 5.421246 46 C 6.697704 6.702103 7.910825 5.709973 4.442814 47 F 7.260848 7.098130 8.264097 5.951358 4.707157 48 F 8.376668 8.623189 9.906656 7.742704 6.383216 49 Cl 6.538458 6.649329 6.645823 7.165316 7.584938 16 17 18 19 20 16 C 0.000000 17 C 1.386633 0.000000 18 F 2.343007 1.337833 0.000000 19 F 1.339127 2.343643 2.668074 0.000000 20 F 3.621877 4.100878 5.438525 4.740693 0.000000 21 C 6.298496 5.164473 4.799716 6.932001 7.771755 22 C 6.852470 5.843598 5.303238 7.264280 8.663628 23 F 8.049834 6.990837 6.312881 8.396299 9.951980 24 F 7.124861 5.870517 5.482179 7.837282 8.412512 25 S 2.768939 4.064295 5.107717 3.010696 3.014022 26 S 3.771162 4.943991 5.868451 3.844236 3.937577 27 C 3.742760 4.885083 5.439823 3.260233 5.280334 28 C 3.864477 4.696425 5.036586 3.415097 5.789412 29 F 3.901293 4.463456 4.906595 3.876747 5.379201 30 C 4.616020 5.306566 5.306677 3.869395 7.047325 31 F 5.242840 5.627229 5.426604 4.626300 7.746685 32 C 5.189513 6.017632 5.931107 4.160898 7.794354 33 S 6.614632 7.266678 6.899525 5.493165 9.485866 34 S 6.237789 6.636225 5.947627 5.048710 9.594480 35 C 6.095968 6.166847 5.317855 5.156878 9.462495 36 C 7.253307 7.241362 6.382316 6.407136 10.481393 37 F 8.275691 8.400952 7.604078 7.333767 11.446243 38 C 7.587952 7.352134 6.440359 6.945682 10.690327 39 C 6.884725 6.434032 5.460737 6.430995 9.938714 40 C 5.641824 5.182097 4.147620 5.173713 8.854706 41 C 5.174231 5.017227 4.053559 4.415791 8.590713 42 F 4.149994 4.059129 3.100176 3.322247 7.709280 43 F 5.191279 4.439244 3.329787 5.001573 8.264249 44 F 8.833902 8.583597 7.697611 8.223454 11.810876 45 C 5.077969 6.147585 6.259017 4.008279 7.408917 46 C 4.417734 5.640702 6.043044 3.584368 6.232482 47 F 4.930974 6.268300 6.798425 4.171367 6.281342 48 F 6.032006 7.127101 7.164325 4.857094 8.388772 49 Cl 7.483054 6.978471 7.278843 8.187324 7.606649 21 22 23 24 25 21 C 0.000000 22 C 1.383044 0.000000 23 F 2.343462 1.339963 0.000000 24 F 1.339475 2.341073 2.669020 0.000000 25 S 8.652246 9.187382 10.463313 9.543937 0.000000 26 S 8.556735 8.878662 10.180603 9.635197 2.122113 27 C 8.310865 8.393962 9.616367 9.477494 3.023777 28 C 7.324907 7.253468 8.440405 8.559933 4.031332 29 F 6.403704 6.389074 7.631529 7.656142 4.354848 30 C 7.538754 7.242638 8.300775 8.796251 5.135544 31 F 6.863380 6.363931 7.329398 8.154045 6.200993 32 C 8.685225 8.368532 9.358729 9.901517 5.454743 33 S 9.395531 8.861158 9.661963 10.593158 7.152280 34 S 8.791956 8.293436 8.964551 9.840530 7.410386 35 C 7.334538 6.695647 7.277487 8.383736 7.747553 36 C 7.566741 6.700746 7.115665 8.631330 8.886241 37 F 8.826924 7.908130 8.281023 9.913364 9.641181 38 C 6.730362 5.711766 5.970672 7.753880 9.452116 39 C 5.424162 4.449893 4.729241 6.398680 9.022101 40 C 5.080838 4.424870 4.951816 6.047311 7.898476 41 C 6.143138 5.641786 6.285701 7.136900 7.200379 42 F 6.254512 6.044051 6.813997 7.173008 6.256055 43 F 4.023738 3.602294 4.195927 4.880691 7.708343 44 F 7.406567 6.234435 6.300314 8.400171 10.625937 45 C 9.519870 9.363057 10.421453 10.693817 4.736708 46 C 9.357907 9.376623 10.538148 10.507637 3.518342 47 F 10.405347 10.528678 11.713892 11.500974 3.356763 48 F 10.684737 10.505528 11.511114 11.827002 5.535218 49 Cl 4.338911 4.437046 5.384353 5.226325 8.709579 26 27 28 29 30 26 S 0.000000 27 C 1.778307 0.000000 28 C 2.761104 1.395420 0.000000 29 F 2.996111 2.370736 1.337070 0.000000 30 C 4.058555 2.421614 1.386785 2.342761 0.000000 31 F 5.100092 3.628457 2.343577 2.668582 1.338517 32 C 4.605860 2.827735 2.423292 3.628339 1.395173 33 S 6.381827 4.604204 4.064732 5.108031 2.769466 34 S 7.183297 5.489599 4.940443 5.857577 3.761622 35 C 7.412257 5.820075 4.908467 5.454644 3.756316 36 C 8.320937 6.718248 5.653307 6.053304 4.421843 37 F 8.938100 7.247372 6.252604 6.784489 4.910345 38 C 8.850905 7.384857 6.181803 6.293365 5.100714 39 C 8.588471 7.298306 6.086337 5.999895 5.239900 40 C 7.708477 6.475435 5.393905 5.388657 4.680833 41 C 7.079541 5.689130 4.763669 5.090819 3.914910 42 F 6.474330 5.211815 4.546221 4.968529 3.961891 43 F 7.734683 6.751182 5.744633 5.541819 5.327147 44 F 9.867705 8.402051 7.148690 7.189726 6.044079 45 C 4.069716 2.421780 2.763786 4.100528 2.389890 46 C 2.778969 1.395646 2.389858 3.621196 2.761072 47 F 3.023650 2.369258 3.620773 4.737369 4.099497 48 F 5.115975 3.627419 4.101523 5.438418 3.622257 49 Cl 7.735711 7.882841 6.905873 5.597310 7.461578 31 32 33 34 35 31 F 0.000000 32 C 2.370270 0.000000 33 S 3.010942 1.777426 0.000000 34 S 3.818091 3.030352 2.121365 0.000000 35 C 3.247004 3.669788 3.029069 1.778367 0.000000 36 C 3.572836 4.449261 3.509425 2.780009 1.395797 37 F 4.146827 4.685407 3.325404 3.025178 2.369320 38 C 4.015990 5.441826 4.736626 4.070365 2.421909 39 C 4.188267 5.800294 5.470750 4.606650 2.828616 40 C 3.899620 5.215278 5.162048 4.058348 2.421915 41 C 3.426406 4.156286 4.056375 2.760453 1.395109 42 F 3.888466 4.116288 4.390170 2.995187 2.370973 43 F 4.669982 6.004054 6.236465 5.098684 3.628314 44 F 4.862138 6.390498 5.525699 5.116701 3.627364 45 C 3.621893 1.396447 2.769351 3.837583 4.802214 46 C 4.099302 2.420981 4.061450 5.001486 5.751738 47 F 5.437858 3.628949 5.107544 5.965412 6.902598 48 F 4.740128 2.372628 3.012695 3.969119 5.322624 49 Cl 6.831948 8.853511 9.841401 10.178574 8.927616 36 37 38 39 40 36 C 0.000000 37 F 1.338823 0.000000 38 C 1.384093 2.342894 0.000000 39 C 2.421304 3.629334 1.396486 0.000000 40 C 2.760811 4.099368 2.389396 1.395223 0.000000 41 C 2.389170 3.620226 2.762994 2.423445 1.386871 42 F 3.621354 4.737640 4.100490 3.628946 2.343136 43 F 4.099382 5.438073 3.622444 2.371458 1.338897 44 F 2.340229 2.667091 1.338055 2.372431 3.621784 45 C 5.726577 5.934335 6.764277 7.047991 6.311578 46 C 6.724342 7.084259 7.614199 7.701590 6.862638 47 F 7.937246 8.252191 8.880239 8.956669 8.049374 48 F 6.249763 6.265059 7.437123 7.851432 7.127354 49 Cl 8.954191 9.896603 8.253264 7.435743 7.400287 41 42 43 44 45 41 C 0.000000 42 F 1.337833 0.000000 43 F 2.343116 2.667169 0.000000 44 F 4.100694 5.438348 4.741027 0.000000 45 C 5.172093 4.819941 6.958084 7.756212 0.000000 46 C 5.846774 5.319189 7.289878 8.644793 1.384223 47 F 6.983296 6.313984 8.408601 9.930537 2.342784 48 F 5.868119 5.486599 7.847925 8.398621 1.338084 49 Cl 8.164455 8.424551 6.937315 8.639562 9.625042 46 47 48 49 46 C 0.000000 47 F 1.338675 0.000000 48 F 2.340570 2.667338 0.000000 49 Cl 9.201964 10.228481 10.953649 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.101664 4.574210 -0.457912 2 16 0 -2.588721 3.636955 1.383823 3 6 0 -3.050467 2.010847 0.833985 4 6 0 -2.271946 0.903803 1.166757 5 9 0 -1.158698 1.054316 1.892810 6 6 0 -2.637986 -0.372290 0.769981 7 9 0 -1.858243 -1.401079 1.120556 8 6 0 -3.790252 -0.590041 0.017982 9 16 0 -4.310465 -2.234205 -0.407301 10 16 0 -3.253242 -2.563662 -2.217316 11 6 0 -1.671520 -3.100906 -1.606530 12 6 0 -1.519326 -4.309443 -0.925190 13 9 0 -2.582484 -5.090730 -0.698486 14 6 0 -0.280810 -4.722483 -0.465272 15 6 0 0.862697 -3.951034 -0.682539 16 6 0 0.712455 -2.746927 -1.371301 17 6 0 -0.530453 -2.327507 -1.820767 18 9 0 -0.617763 -1.158466 -2.465373 19 9 0 1.774418 -1.964195 -1.601144 20 9 0 -0.196836 -5.885810 0.190299 21 6 0 -4.569013 0.519312 -0.318291 22 6 0 -4.209801 1.791693 0.087697 23 9 0 -4.991099 2.823682 -0.258816 24 9 0 -5.686673 0.368469 -1.040977 25 16 0 2.465040 -4.516439 -0.161220 26 16 0 2.621499 -3.627648 1.759440 27 6 0 3.177818 -1.991136 1.341450 28 6 0 2.363768 -0.884163 1.584618 29 9 0 1.145570 -1.044235 2.111993 30 6 0 2.795863 0.399547 1.287036 31 9 0 1.975510 1.426592 1.539680 32 6 0 4.052630 0.626320 0.725239 33 16 0 4.632393 2.275912 0.405925 34 16 0 3.878341 2.624915 -1.545944 35 6 0 2.217970 3.157628 -1.196698 36 6 0 1.954582 4.347990 -0.517054 37 9 0 2.965732 5.111425 -0.084400 38 6 0 0.656710 4.760449 -0.269834 39 6 0 -0.435132 4.009184 -0.709898 40 6 0 -0.172420 2.825002 -1.399349 41 6 0 1.128131 2.403928 -1.633177 42 9 0 1.321098 1.254200 -2.289445 43 9 0 -1.180671 2.063805 -1.842807 44 9 0 0.465227 5.904687 0.396832 45 6 0 4.864407 -0.482756 0.478185 46 6 0 4.438636 -1.762860 0.788228 47 9 0 5.258304 -2.791398 0.538617 48 9 0 6.079173 -0.325198 -0.060320 49 17 0 -4.142543 -0.524716 3.871492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513182 0.0488636 0.0306181 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9779.9302462591 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9779.7547958535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000305 -0.000726 0.002090 Ang= 0.26 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81463563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 5179. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 5201 5114. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 5179. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 5194 5053. Error on total polarization charges = 0.03222 SCF Done: E(RB3LYP) = -6158.91728705 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021424 0.000013425 -0.000006027 2 16 -0.000001629 0.000007880 -0.000020781 3 6 0.000093640 -0.000056711 -0.000043522 4 6 0.000029322 0.000028745 0.000061687 5 9 -0.000127731 -0.000002513 -0.000016084 6 6 -0.000071047 -0.000068611 0.000055363 7 9 -0.000069837 -0.000007954 0.000040453 8 6 0.000175146 0.000083801 -0.000016737 9 16 -0.000045049 -0.000075091 -0.000019576 10 16 0.000001446 0.000022197 -0.000004987 11 6 0.000031507 0.000058051 0.000053140 12 6 -0.000003800 -0.000037527 0.000002477 13 9 0.000022525 0.000002498 0.000009168 14 6 0.000064184 0.000014587 -0.000030553 15 6 -0.000086964 -0.000021309 -0.000057075 16 6 0.000002280 0.000027306 0.000022323 17 6 -0.000027732 -0.000022618 -0.000020334 18 9 0.000019793 -0.000044227 -0.000015894 19 9 -0.000003979 0.000008507 0.000000570 20 9 -0.000005776 0.000028191 0.000022674 21 6 -0.000079311 -0.000081025 -0.000048632 22 6 -0.000033145 0.000074040 0.000093342 23 9 0.000056937 -0.000052315 -0.000032500 24 9 0.000017689 0.000045626 0.000013763 25 16 0.000039604 0.000003316 -0.000037144 26 16 -0.000043148 -0.000005536 0.000050207 27 6 0.000007845 0.000068434 0.000023997 28 6 -0.000025540 -0.000070625 -0.000030572 29 9 0.000054495 0.000060655 0.000020333 30 6 0.000028920 -0.000025590 0.000023804 31 9 0.000017238 -0.000009539 -0.000035637 32 6 -0.000026496 -0.000072154 -0.000099377 33 16 0.000043130 0.000030650 0.000043691 34 16 -0.000020643 0.000017026 0.000003129 35 6 -0.000015733 -0.000054509 -0.000001913 36 6 0.000064907 0.000014686 0.000017784 37 9 -0.000013695 0.000004140 0.000013973 38 6 -0.000073325 -0.000028507 -0.000028869 39 6 0.000064655 0.000029157 0.000040727 40 6 0.000039589 0.000020644 0.000015432 41 6 -0.000033081 0.000079237 0.000055145 42 9 -0.000027685 0.000024501 -0.000044884 43 9 0.000019192 -0.000002175 0.000016927 44 9 0.000015913 0.000003942 0.000019997 45 6 -0.000014762 0.000063577 -0.000011692 46 6 0.000035590 -0.000088163 -0.000055374 47 9 -0.000030960 0.000003902 0.000000139 48 9 -0.000009560 0.000003700 -0.000005263 49 17 -0.000033495 -0.000015726 -0.000036815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175146 RMS 0.000044183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269760 RMS 0.000049417 Search for a local minimum. Step number 42 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 DE= -2.12D-05 DEPred=-1.79D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 8.4090D-02 8.4685D-02 Trust test= 1.18D+00 RLast= 2.82D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 1 ITU= -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00010 0.00241 0.00489 0.00638 0.00772 Eigenvalues --- 0.01053 0.01437 0.01513 0.01619 0.01730 Eigenvalues --- 0.01819 0.01955 0.01994 0.02005 0.02111 Eigenvalues --- 0.02136 0.02173 0.02252 0.02261 0.02298 Eigenvalues --- 0.02313 0.02330 0.02340 0.02360 0.02375 Eigenvalues --- 0.02391 0.02408 0.02424 0.02439 0.02459 Eigenvalues --- 0.02478 0.02521 0.02543 0.02564 0.02611 Eigenvalues --- 0.02660 0.02743 0.02823 0.02942 0.03183 Eigenvalues --- 0.03463 0.03721 0.04225 0.04601 0.08952 Eigenvalues --- 0.10417 0.11398 0.12330 0.12891 0.15634 Eigenvalues --- 0.16982 0.17971 0.21623 0.21852 0.23591 Eigenvalues --- 0.23951 0.24595 0.24802 0.24835 0.24889 Eigenvalues --- 0.24918 0.24959 0.24966 0.24986 0.24996 Eigenvalues --- 0.24997 0.24998 0.25000 0.25000 0.25004 Eigenvalues --- 0.25014 0.25015 0.25025 0.25045 0.25050 Eigenvalues --- 0.25086 0.25144 0.25159 0.25268 0.25410 Eigenvalues --- 0.25603 0.25988 0.26108 0.26247 0.26539 Eigenvalues --- 0.27069 0.27480 0.27826 0.28098 0.28638 Eigenvalues --- 0.28860 0.29085 0.29461 0.29613 0.29916 Eigenvalues --- 0.30374 0.30540 0.30825 0.32545 0.33453 Eigenvalues --- 0.37417 0.43348 0.43498 0.44053 0.44534 Eigenvalues --- 0.44723 0.45104 0.45374 0.46091 0.46906 Eigenvalues --- 0.47587 0.48092 0.48145 0.48772 0.48913 Eigenvalues --- 0.49344 0.49396 0.49822 0.50146 0.50491 Eigenvalues --- 0.50885 0.51129 0.52397 0.52484 0.53165 Eigenvalues --- 0.53982 0.54030 0.54643 0.54902 0.55568 Eigenvalues --- 0.55906 0.56447 0.56520 0.56888 0.56944 Eigenvalues --- 0.56988 0.58095 0.58511 0.59304 0.59791 Eigenvalues --- 0.62196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.94582730D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46463 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.53537 0.00000 Iteration 1 RMS(Cart)= 0.00319386 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01213 -0.00008 -0.00007 0.00000 -0.00007 4.01206 R2 3.35929 -0.00007 -0.00017 0.00000 -0.00017 3.35912 R3 3.35912 -0.00008 -0.00028 0.00000 -0.00028 3.35884 R4 2.63370 0.00012 0.00003 0.00000 0.00003 2.63373 R5 2.63820 -0.00001 -0.00001 0.00000 -0.00001 2.63819 R6 2.52766 0.00007 -0.00000 0.00000 -0.00000 2.52766 R7 2.61836 -0.00002 -0.00003 0.00000 -0.00003 2.61834 R8 2.52779 0.00007 0.00008 0.00000 0.00008 2.52787 R9 2.63251 0.00013 0.00024 0.00000 0.00024 2.63275 R10 6.52060 -0.00005 0.00160 0.00000 0.00160 6.52220 R11 3.35647 -0.00005 -0.00004 0.00000 -0.00004 3.35642 R12 2.63900 -0.00005 -0.00004 0.00000 -0.00004 2.63896 R13 4.00979 -0.00002 0.00002 0.00000 0.00002 4.00981 R14 3.36113 -0.00004 -0.00006 0.00000 -0.00006 3.36107 R15 2.63747 -0.00004 -0.00007 0.00000 -0.00007 2.63740 R16 2.63620 0.00005 0.00007 0.00000 0.00007 2.63627 R17 2.52977 0.00001 0.00001 0.00000 0.00001 2.52978 R18 2.61579 -0.00003 -0.00006 0.00000 -0.00006 2.61573 R19 2.63882 0.00004 0.00005 0.00000 0.00005 2.63888 R20 2.52839 0.00003 0.00006 0.00000 0.00006 2.52845 R21 2.63672 -0.00001 -0.00001 0.00000 -0.00001 2.63671 R22 3.35870 -0.00004 -0.00003 0.00000 -0.00003 3.35866 R23 2.62036 0.00000 0.00002 0.00000 0.00002 2.62037 R24 2.53058 -0.00001 -0.00002 0.00000 -0.00002 2.53057 R25 2.52814 0.00005 0.00007 0.00000 0.00007 2.52820 R26 2.61357 -0.00003 -0.00006 0.00000 -0.00006 2.61351 R27 2.53124 0.00004 0.00008 0.00000 0.00008 2.53132 R28 2.53216 0.00008 0.00013 0.00000 0.00013 2.53229 R29 4.01021 0.00005 0.00038 0.00000 0.00038 4.01059 R30 3.36051 0.00002 0.00008 0.00000 0.00008 3.36059 R31 2.63696 0.00006 0.00010 0.00000 0.00010 2.63706 R32 2.63739 0.00004 0.00006 0.00000 0.00006 2.63745 R33 2.52670 0.00008 0.00009 0.00000 0.00009 2.52678 R34 2.62064 0.00004 0.00001 0.00000 0.00001 2.62066 R35 2.52943 0.00001 0.00004 0.00000 0.00004 2.52948 R36 2.63649 0.00002 0.00011 0.00000 0.00011 2.63660 R37 3.35885 -0.00008 -0.00014 0.00000 -0.00014 3.35871 R38 2.63890 0.00001 -0.00003 0.00000 -0.00003 2.63887 R39 4.00880 -0.00005 0.00004 0.00000 0.00004 4.00884 R40 3.36063 -0.00000 0.00004 0.00000 0.00004 3.36066 R41 2.63767 0.00001 -0.00003 0.00000 -0.00003 2.63764 R42 2.63637 0.00008 0.00009 0.00000 0.00009 2.63646 R43 2.53001 0.00000 -0.00001 0.00000 -0.00001 2.53000 R44 2.61556 -0.00007 -0.00009 0.00000 -0.00009 2.61546 R45 2.63898 -0.00001 0.00001 0.00000 0.00001 2.63899 R46 2.52856 0.00002 0.00003 0.00000 0.00003 2.52859 R47 2.63659 0.00003 0.00011 0.00000 0.00011 2.63670 R48 2.62081 0.00007 0.00007 0.00000 0.00007 2.62088 R49 2.53015 -0.00000 -0.00001 0.00000 -0.00001 2.53014 R50 2.52814 0.00005 0.00002 0.00000 0.00002 2.52816 R51 2.61580 -0.00005 -0.00006 0.00000 -0.00006 2.61574 R52 2.52861 0.00000 0.00001 0.00000 0.00001 2.52863 R53 2.52973 0.00003 0.00005 0.00000 0.00005 2.52978 A1 1.76982 -0.00023 -0.00043 0.00000 -0.00043 1.76939 A2 1.76716 -0.00027 -0.00072 0.00000 -0.00072 1.76644 A3 2.10329 0.00004 0.00015 0.00000 0.00015 2.10344 A4 2.12312 -0.00007 -0.00018 0.00000 -0.00018 2.12293 A5 2.05649 0.00003 0.00005 0.00000 0.00005 2.05654 A6 2.10034 0.00012 0.00026 0.00000 0.00026 2.10060 A7 2.11252 -0.00003 0.00000 0.00000 0.00000 2.11252 A8 2.07025 -0.00010 -0.00026 0.00000 -0.00026 2.06999 A9 2.07064 -0.00002 -0.00015 0.00000 -0.00015 2.07048 A10 2.11420 -0.00005 -0.00009 0.00000 -0.00009 2.11411 A11 1.46910 -0.00001 -0.00006 0.00000 -0.00006 1.46904 A12 2.09834 0.00006 0.00024 0.00000 0.00024 2.09859 A13 1.55542 -0.00002 0.00016 0.00000 0.00016 1.55558 A14 1.68871 0.00003 0.00008 0.00000 0.00008 1.68879 A15 2.11321 -0.00000 0.00002 0.00000 0.00002 2.11323 A16 2.05677 0.00004 0.00004 0.00000 0.00004 2.05682 A17 2.11106 -0.00003 -0.00006 0.00000 -0.00006 2.11100 A18 1.77424 0.00011 0.00042 0.00000 0.00042 1.77466 A19 1.76915 -0.00026 -0.00071 0.00000 -0.00071 1.76844 A20 2.12488 -0.00009 -0.00027 0.00000 -0.00027 2.12461 A21 2.10274 0.00009 0.00028 0.00000 0.00028 2.10302 A22 2.05537 0.00001 0.00001 0.00000 0.00001 2.05538 A23 2.09604 -0.00003 -0.00005 0.00000 -0.00005 2.09600 A24 2.11548 0.00003 0.00002 0.00000 0.00002 2.11551 A25 2.07164 0.00001 0.00002 0.00000 0.00002 2.07166 A26 2.11315 -0.00001 0.00003 0.00000 0.00003 2.11318 A27 2.06963 -0.00001 -0.00005 0.00000 -0.00005 2.06957 A28 2.10039 0.00002 0.00003 0.00000 0.00003 2.10042 A29 2.05486 -0.00002 -0.00006 0.00000 -0.00006 2.05480 A30 2.11400 0.00007 -0.00005 0.00000 -0.00005 2.11395 A31 2.11343 -0.00006 0.00015 0.00000 0.00015 2.11358 A32 2.11478 0.00003 0.00006 0.00000 0.00006 2.11484 A33 2.09873 -0.00003 -0.00005 0.00000 -0.00005 2.09868 A34 2.06962 -0.00001 -0.00000 0.00000 -0.00000 2.06962 A35 2.11263 -0.00004 -0.00005 0.00000 -0.00005 2.11257 A36 2.10026 0.00004 0.00004 0.00000 0.00004 2.10030 A37 2.07030 -0.00000 0.00001 0.00000 0.00001 2.07031 A38 2.11215 0.00001 -0.00000 0.00000 -0.00000 2.11215 A39 2.10106 -0.00003 -0.00009 0.00000 -0.00009 2.10098 A40 2.06996 0.00002 0.00009 0.00000 0.00009 2.07005 A41 2.11416 -0.00000 0.00000 0.00000 0.00000 2.11416 A42 2.09617 -0.00002 -0.00010 0.00000 -0.00010 2.09607 A43 2.07281 0.00003 0.00009 0.00000 0.00009 2.07290 A44 1.77083 -0.00012 0.00021 0.00000 0.00021 1.77104 A45 1.76783 -0.00006 -0.00025 0.00000 -0.00025 1.76758 A46 2.10201 0.00004 0.00050 0.00000 0.00050 2.10250 A47 2.12505 -0.00002 -0.00038 0.00000 -0.00038 2.12466 A48 2.05594 -0.00002 -0.00010 0.00000 -0.00010 2.05584 A49 2.10049 -0.00000 0.00002 0.00000 0.00002 2.10052 A50 2.11200 -0.00000 -0.00001 0.00000 -0.00001 2.11199 A51 2.07070 0.00001 -0.00002 0.00000 -0.00002 2.07068 A52 2.07009 0.00003 0.00006 0.00000 0.00006 2.07015 A53 2.11477 -0.00001 0.00005 0.00000 0.00005 2.11482 A54 2.09829 -0.00002 -0.00012 0.00000 -0.00012 2.09817 A55 2.11415 -0.00006 -0.00007 0.00000 -0.00007 2.11408 A56 2.05533 0.00001 -0.00006 0.00000 -0.00006 2.05527 A57 2.11262 0.00004 0.00016 0.00000 0.00016 2.11278 A58 1.77424 -0.00016 -0.00052 0.00000 -0.00052 1.77372 A59 1.77262 -0.00016 -0.00035 0.00000 -0.00035 1.77227 A60 2.12618 -0.00009 -0.00004 0.00000 -0.00004 2.12614 A61 2.10143 0.00008 0.00005 0.00000 0.00005 2.10148 A62 2.05518 0.00001 0.00002 0.00000 0.00002 2.05520 A63 2.09571 -0.00002 0.00005 0.00000 0.00005 2.09576 A64 2.11537 0.00002 -0.00005 0.00000 -0.00005 2.11532 A65 2.07209 -0.00000 -0.00000 0.00000 -0.00000 2.07208 A66 2.11361 0.00000 0.00012 0.00000 0.00012 2.11372 A67 2.06919 0.00002 -0.00005 0.00000 -0.00005 2.06915 A68 2.10037 -0.00002 -0.00007 0.00000 -0.00007 2.10030 A69 2.11450 -0.00001 -0.00031 0.00000 -0.00031 2.11419 A70 2.11337 -0.00001 0.00034 0.00000 0.00034 2.11370 A71 2.05454 0.00002 -0.00003 0.00000 -0.00003 2.05451 A72 2.11482 -0.00000 -0.00008 0.00000 -0.00008 2.11473 A73 2.09949 -0.00002 0.00005 0.00000 0.00005 2.09954 A74 2.06885 0.00003 0.00003 0.00000 0.00003 2.06888 A75 2.11272 -0.00006 0.00003 0.00000 0.00003 2.11275 A76 2.10027 0.00002 -0.00021 0.00000 -0.00021 2.10006 A77 2.07019 0.00004 0.00018 0.00000 0.00018 2.07037 A78 2.11302 0.00000 0.00002 0.00000 0.00002 2.11304 A79 2.10067 0.00001 0.00003 0.00000 0.00003 2.10069 A80 2.06948 -0.00001 -0.00004 0.00000 -0.00004 2.06944 A81 2.11521 0.00002 0.00010 0.00000 0.00010 2.11531 A82 2.09600 -0.00002 -0.00004 0.00000 -0.00004 2.09596 A83 2.07195 -0.00001 -0.00006 0.00000 -0.00006 2.07188 D1 -1.43552 0.00010 0.00037 0.00000 0.00037 -1.43515 D2 -1.61994 -0.00001 -0.00056 0.00000 -0.00056 -1.62050 D3 1.56495 -0.00002 -0.00033 0.00000 -0.00033 1.56462 D4 1.97276 -0.00003 -0.00260 0.00000 -0.00260 1.97017 D5 -1.19521 0.00001 -0.00205 0.00000 -0.00205 -1.19726 D6 -0.01260 -0.00001 -0.00012 0.00000 -0.00012 -0.01272 D7 3.11557 0.00002 0.00030 0.00000 0.00030 3.11588 D8 -3.12880 -0.00004 -0.00064 0.00000 -0.00064 -3.12944 D9 -0.00063 -0.00001 -0.00022 0.00000 -0.00022 -0.00084 D10 -3.12521 -0.00004 -0.00063 0.00000 -0.00063 -3.12584 D11 0.02712 -0.00000 0.00016 0.00000 0.00016 0.02728 D12 -0.00932 -0.00001 -0.00010 0.00000 -0.00010 -0.00942 D13 -3.14017 0.00003 0.00069 0.00000 0.00069 -3.13948 D14 -3.13685 -0.00000 -0.00006 0.00000 -0.00006 -3.13692 D15 0.00792 0.00001 0.00016 0.00000 0.00016 0.00809 D16 -1.63946 -0.00003 0.00010 0.00000 0.00010 -1.63936 D17 -0.00845 0.00003 0.00036 0.00000 0.00036 -0.00810 D18 3.13632 0.00004 0.00058 0.00000 0.00058 3.13691 D19 1.48894 0.00000 0.00052 0.00000 0.00052 1.48946 D20 -3.07711 -0.00000 0.00012 0.00000 0.00012 -3.07699 D21 -0.00517 0.00001 0.00021 0.00000 0.00021 -0.00497 D22 0.06772 0.00001 0.00035 0.00000 0.00035 0.06807 D23 3.13965 0.00002 0.00044 0.00000 0.00044 3.14009 D24 -1.55421 0.00000 0.00009 0.00000 0.00009 -1.55412 D25 1.51773 0.00002 0.00017 0.00000 0.00017 1.51790 D26 -1.53303 0.00007 0.00047 0.00000 0.00047 -1.53256 D27 1.68039 0.00005 0.00038 0.00000 0.00038 1.68077 D28 -0.00476 -0.00002 -0.00052 0.00000 -0.00052 -0.00528 D29 3.14048 -0.00000 -0.00003 0.00000 -0.00003 3.14045 D30 3.06726 -0.00001 -0.00044 0.00000 -0.00044 3.06683 D31 -0.07068 0.00001 0.00006 0.00000 0.00006 -0.07062 D32 1.46343 0.00006 0.00051 0.00000 0.00051 1.46394 D33 1.16210 -0.00005 0.00131 0.00000 0.00131 1.16341 D34 -2.00118 -0.00003 0.00247 0.00000 0.00247 -1.99870 D35 -0.01680 0.00001 0.00056 0.00000 0.00056 -0.01625 D36 3.13117 0.00003 0.00112 0.00000 0.00112 3.13229 D37 -3.13728 -0.00002 -0.00058 0.00000 -0.00058 -3.13786 D38 0.01070 0.00001 -0.00001 0.00000 -0.00001 0.01068 D39 -3.12067 -0.00003 -0.00116 0.00000 -0.00116 -3.12183 D40 0.02365 -0.00001 -0.00060 0.00000 -0.00060 0.02305 D41 0.00008 -0.00001 -0.00005 0.00000 -0.00005 0.00004 D42 -3.13878 0.00001 0.00051 0.00000 0.00051 -3.13827 D43 -0.01434 0.00000 0.00015 0.00000 0.00015 -0.01419 D44 3.13296 -0.00003 -0.00021 0.00000 -0.00021 3.13275 D45 3.13355 0.00002 0.00071 0.00000 0.00071 3.13425 D46 -0.00234 -0.00000 0.00035 0.00000 0.00035 -0.00199 D47 0.00670 -0.00001 -0.00022 0.00000 -0.00022 0.00648 D48 -3.09000 -0.00005 -0.00093 0.00000 -0.00093 -3.09092 D49 -3.14070 0.00002 0.00015 0.00000 0.00015 -3.14055 D50 0.04578 -0.00003 -0.00056 0.00000 -0.00056 0.04523 D51 0.00406 0.00001 0.00016 0.00000 0.00016 0.00422 D52 3.13534 -0.00001 0.00001 0.00000 0.00001 3.13535 D53 3.10078 0.00005 0.00086 0.00000 0.00086 3.10164 D54 -0.05113 0.00004 0.00071 0.00000 0.00071 -0.05042 D55 -1.62832 0.00003 -0.00002 0.00000 -0.00002 -1.62833 D56 1.55968 -0.00001 -0.00074 0.00000 -0.00074 1.55893 D57 -0.00749 0.00000 -0.00003 0.00000 -0.00003 -0.00751 D58 3.13142 -0.00002 -0.00057 0.00000 -0.00057 3.13085 D59 -3.13893 0.00002 0.00012 0.00000 0.00012 -3.13881 D60 -0.00002 0.00000 -0.00043 0.00000 -0.00043 -0.00045 D61 0.01220 0.00002 0.00048 0.00000 0.00048 0.01268 D62 -3.13999 -0.00002 -0.00031 0.00000 -0.00031 -3.14030 D63 -3.13298 0.00000 -0.00001 0.00000 -0.00001 -3.13299 D64 -0.00198 -0.00004 -0.00079 0.00000 -0.00079 -0.00277 D65 -1.44712 0.00010 -0.00091 0.00000 -0.00091 -1.44804 D66 1.99472 -0.00003 -0.00120 0.00000 -0.00120 1.99351 D67 -1.16823 -0.00002 -0.00062 0.00000 -0.00062 -1.16886 D68 -0.02184 -0.00001 0.00023 0.00000 0.00023 -0.02161 D69 3.11984 0.00000 0.00062 0.00000 0.00062 3.12045 D70 3.14028 -0.00002 -0.00032 0.00000 -0.00032 3.13996 D71 -0.00123 -0.00001 0.00007 0.00000 0.00007 -0.00116 D72 -3.13153 -0.00001 -0.00078 0.00000 -0.00078 -3.13230 D73 0.01839 -0.00002 -0.00062 0.00000 -0.00062 0.01777 D74 -0.01075 0.00000 -0.00020 0.00000 -0.00020 -0.01096 D75 3.13917 -0.00001 -0.00005 0.00000 -0.00005 3.13912 D76 3.14130 -0.00002 -0.00041 0.00000 -0.00041 3.14089 D77 0.00928 0.00000 0.00035 0.00000 0.00035 0.00964 D78 -0.00021 -0.00000 -0.00003 0.00000 -0.00003 -0.00024 D79 -3.13223 0.00002 0.00074 0.00000 0.00074 -3.13149 D80 -3.09726 0.00000 -0.00121 0.00000 -0.00121 -3.09848 D81 -0.00525 0.00001 -0.00061 0.00000 -0.00061 -0.00586 D82 0.05406 0.00002 -0.00044 0.00000 -0.00044 0.05362 D83 -3.13711 0.00003 0.00016 0.00000 0.00016 -3.13695 D84 -1.53809 0.00007 0.00136 0.00000 0.00136 -1.53673 D85 1.65470 0.00007 0.00075 0.00000 0.00075 1.65545 D86 -0.00673 -0.00001 0.00048 0.00000 0.00048 -0.00625 D87 3.14067 0.00000 0.00024 0.00000 0.00024 3.14091 D88 3.08534 -0.00001 0.00107 0.00000 0.00107 3.08640 D89 -0.05046 0.00000 0.00084 0.00000 0.00084 -0.04962 D90 1.46396 0.00010 0.00027 0.00000 0.00027 1.46423 D91 1.14171 -0.00000 -0.00026 0.00000 -0.00026 1.14145 D92 -2.03091 0.00000 0.00064 0.00000 0.00064 -2.03027 D93 -0.02349 -0.00001 0.00039 0.00000 0.00039 -0.02310 D94 3.12428 -0.00001 0.00047 0.00000 0.00047 3.12475 D95 -3.13484 -0.00002 -0.00049 0.00000 -0.00049 -3.13533 D96 0.01293 -0.00002 -0.00040 0.00000 -0.00040 0.01252 D97 -3.11130 0.00002 -0.00044 0.00000 -0.00044 -3.11174 D98 0.03015 -0.00001 -0.00047 0.00000 -0.00047 0.02968 D99 0.00050 0.00002 0.00042 0.00000 0.00042 0.00092 D100 -3.14123 -0.00000 0.00039 0.00000 0.00039 -3.14085 D101 -0.01697 0.00000 -0.00003 0.00000 -0.00003 -0.01700 D102 3.13127 -0.00000 -0.00001 0.00000 -0.00001 3.13126 D103 3.13071 0.00000 0.00005 0.00000 0.00005 3.13077 D104 -0.00423 0.00000 0.00007 0.00000 0.00007 -0.00416 D105 -3.09269 0.00000 0.00064 0.00000 0.00064 -3.09205 D106 0.00702 0.00001 0.00043 0.00000 0.00043 0.00746 D107 0.04213 0.00000 0.00063 0.00000 0.00063 0.04276 D108 -3.14134 0.00002 0.00042 0.00000 0.00042 -3.14092 D109 3.10613 0.00000 -0.00063 0.00000 -0.00063 3.10549 D110 -0.04351 0.00000 -0.00055 0.00000 -0.00055 -0.04405 D111 0.00639 -0.00001 -0.00041 0.00000 -0.00041 0.00598 D112 3.13994 -0.00001 -0.00032 0.00000 -0.00032 3.13962 D113 -0.01021 -0.00001 -0.00002 0.00000 -0.00002 -0.01023 D114 3.13152 0.00002 0.00002 0.00000 0.00002 3.13153 D115 3.13929 -0.00001 -0.00011 0.00000 -0.00011 3.13918 D116 -0.00217 0.00002 -0.00007 0.00000 -0.00007 -0.00224 D117 0.01498 0.00001 -0.00007 0.00000 -0.00007 0.01491 D118 -3.13483 0.00002 -0.00022 0.00000 -0.00022 -3.13506 D119 -3.13231 -0.00001 0.00016 0.00000 0.00016 -3.13216 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016619 0.001800 NO RMS Displacement 0.003196 0.001200 NO Predicted change in Energy=-7.060353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.506857 -2.303169 -0.556102 2 16 0 4.239044 -1.429432 1.360241 3 6 0 3.714630 0.211270 0.921702 4 6 0 2.419015 0.639625 1.205114 5 9 0 1.548973 -0.185109 1.798380 6 6 0 2.008097 1.926103 0.895424 7 9 0 0.755325 2.288075 1.193690 8 6 0 2.872614 2.830372 0.282324 9 16 0 2.376972 4.507876 -0.025902 10 16 0 1.451580 4.339825 -1.927974 11 6 0 -0.187939 3.820812 -1.474064 12 6 0 -1.055413 4.659291 -0.772431 13 9 0 -0.655915 5.883384 -0.406208 14 6 0 -2.333125 4.248195 -0.434170 15 6 0 -2.804077 2.985088 -0.798570 16 6 0 -1.940242 2.149799 -1.507733 17 6 0 -0.655972 2.557273 -1.835440 18 9 0 0.133605 1.710403 -2.505715 19 9 0 -2.337437 0.925205 -1.876298 20 9 0 -3.117110 5.091052 0.247885 21 6 0 4.169812 2.400402 -0.004987 22 6 0 4.583544 1.120130 0.315091 23 9 0 5.838828 0.755407 0.020266 24 9 0 5.042548 3.227695 -0.595089 25 16 0 -4.469624 2.484741 -0.431824 26 16 0 -4.213772 1.497918 1.429610 27 6 0 -3.695790 -0.118159 0.898088 28 6 0 -2.410741 -0.579616 1.186282 29 9 0 -1.545250 0.198520 1.844541 30 6 0 -2.003318 -1.847371 0.798986 31 9 0 -0.759706 -2.240721 1.099649 32 6 0 -2.859170 -2.698614 0.099292 33 16 0 -2.358928 -4.346627 -0.339787 34 16 0 -1.413440 -4.022193 -2.210904 35 6 0 0.222358 -3.542136 -1.704574 36 6 0 1.077404 -4.425955 -1.044300 37 9 0 0.665213 -5.665624 -0.751457 38 6 0 2.355264 -4.044949 -0.673510 39 6 0 2.840794 -2.768506 -0.965315 40 6 0 1.990340 -1.888195 -1.635079 41 6 0 0.704339 -2.264942 -1.992539 42 9 0 -0.071919 -1.376303 -2.623070 43 9 0 2.402066 -0.650872 -1.938627 44 9 0 3.126059 -4.930958 -0.032187 45 6 0 -4.143363 -2.233922 -0.192128 46 6 0 -4.554731 -0.973942 0.206879 47 9 0 -5.798739 -0.579255 -0.091092 48 9 0 -5.006588 -3.006801 -0.861447 49 17 0 2.928326 2.625314 4.147567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123090 0.000000 3 C 3.022240 1.777422 0.000000 4 C 4.015097 2.759994 1.393710 0.000000 5 F 4.333456 2.996129 2.369757 1.337581 0.000000 6 C 5.122252 4.056204 2.419421 1.385563 2.341653 7 F 6.181851 5.097440 3.625545 2.342089 2.666864 8 C 5.452243 4.601626 2.824445 2.420055 3.625407 9 S 7.155967 6.374977 4.598707 4.059622 5.102714 10 S 7.439498 7.201849 5.503364 4.944052 5.862612 11 C 7.770902 7.429436 5.830826 4.908580 5.456478 12 C 8.914118 8.345784 6.738567 5.669220 6.071252 13 F 9.679687 8.975424 7.282711 6.288765 6.822634 14 C 9.472096 8.868414 7.396654 6.188042 6.301519 15 C 9.026307 8.588016 7.290195 6.066024 5.978574 16 C 7.893010 7.695436 6.452722 5.351942 5.343856 17 C 7.205235 7.075830 5.675184 4.730527 5.058368 18 F 6.247807 6.454363 5.178641 4.487752 4.911361 19 F 7.681776 7.698675 6.705671 5.674548 5.462622 20 F 10.651093 9.892777 8.422527 7.167996 7.212089 21 C 4.747726 4.066480 2.420380 2.762240 4.099487 22 C 3.533247 2.776919 1.396071 2.389186 3.621106 23 F 3.385444 3.021318 2.370842 3.621104 4.738050 24 F 5.556882 5.114466 3.628063 4.101434 5.438841 25 S 10.174318 9.714584 8.601320 7.316923 6.951648 26 S 9.718061 8.945630 8.048167 6.691856 6.014799 27 C 8.612337 8.055719 7.417776 6.169225 5.321893 28 C 7.338917 6.706123 6.181882 4.981310 4.026119 29 F 6.974922 6.028502 5.340237 4.039659 3.118256 30 C 6.665313 6.281462 6.078486 5.089904 4.047305 31 F 5.521060 5.070858 5.105253 4.290896 3.169191 32 C 7.405692 7.320209 7.235926 6.342391 5.351293 33 S 7.166695 7.411704 7.697655 7.076594 6.096039 34 S 6.383051 7.171197 7.350683 6.934656 6.290745 35 C 4.605537 5.476348 5.760326 5.547858 5.029934 36 C 4.062722 4.975634 5.685418 5.702621 5.127181 37 F 5.109060 5.931009 6.829077 6.830825 6.108908 38 C 2.770728 3.811259 4.744257 5.047626 4.653892 39 C 1.777572 3.025960 3.633661 4.062514 3.997594 40 C 2.769342 3.773470 3.730692 3.826270 3.857973 41 C 4.064967 4.943010 4.866855 4.647753 4.405699 42 F 5.108486 5.869752 5.424366 4.992365 4.857515 43 F 3.011911 3.855279 3.263065 3.398349 3.861337 44 F 3.014360 3.929157 5.262967 5.749976 5.325529 45 C 8.658152 8.562815 8.304676 7.298930 6.368866 46 C 9.190287 8.880777 8.384392 7.227255 6.356913 47 F 10.459132 10.177734 9.599733 8.408169 7.596995 48 F 9.544316 9.638760 9.465476 8.526822 7.616562 49 Cl 6.993297 5.091967 4.105130 3.586138 3.914048 6 7 8 9 10 6 C 0.000000 7 F 1.337694 0.000000 8 C 1.393192 2.368035 0.000000 9 S 2.765947 3.007435 1.776143 0.000000 10 S 3.755974 3.799900 3.030380 2.121902 0.000000 11 C 3.745260 3.218065 3.665086 3.024566 1.778603 12 C 4.431383 3.573104 4.459468 3.515893 2.778912 13 F 4.944824 4.180613 4.716511 3.351874 3.023223 14 C 5.099622 4.003814 5.442730 4.734884 4.069869 15 C 5.210383 4.138149 5.780752 5.455197 4.606678 16 C 4.627589 3.818754 5.179871 5.137575 4.059220 17 C 3.866943 3.352589 4.124369 4.034603 2.761852 18 F 3.889471 3.795502 4.065669 4.359819 2.997449 19 F 5.250515 4.565898 5.952642 6.203640 5.100877 20 F 6.058379 4.873087 6.402238 5.531725 5.115821 21 C 2.389291 3.620521 1.396476 2.766977 3.853314 22 C 2.760309 4.097718 2.419356 4.057347 5.020655 23 F 4.100114 5.437647 3.629405 5.105645 5.990963 24 F 3.622660 4.739504 2.374096 3.011334 3.988542 25 S 6.635852 5.475497 7.384980 7.150785 6.382825 26 S 6.259421 5.037056 7.301272 7.390282 7.172588 27 C 6.059153 5.068507 7.226128 7.689759 7.372629 28 C 5.088158 4.271730 6.352873 7.090427 6.986917 29 F 4.063452 3.175294 5.374448 6.119880 6.353209 30 C 5.508162 4.986764 6.776646 7.762509 7.593024 31 F 5.006482 4.776417 6.291086 7.526565 7.573630 32 C 6.761073 6.255345 7.965961 8.908779 8.498940 33 S 7.742337 7.487950 8.903110 10.046367 9.617523 34 S 7.532490 7.490947 8.458374 9.586633 8.843740 35 C 6.312725 6.532638 7.181956 8.500765 7.980364 36 C 6.706516 7.084528 7.591904 9.085117 8.818151 37 F 7.883519 8.188592 8.838737 10.341985 10.105027 38 C 6.183489 6.793631 6.960697 8.577335 8.526122 39 C 5.118114 5.880433 5.736293 7.351420 7.306504 40 C 4.577404 5.193114 5.169113 6.606714 6.258138 41 C 5.254043 5.557393 5.986539 7.248202 6.647216 42 F 5.254726 5.355339 5.899805 6.882289 5.956368 43 F 3.850695 4.600062 4.156092 5.501984 5.080412 44 F 7.009249 7.696596 7.771833 9.468514 9.609646 45 C 7.505267 6.809265 8.665802 9.380524 8.805152 46 C 7.207986 6.309615 8.345296 8.840420 8.298764 47 F 8.258130 7.268287 9.325093 9.629403 8.952017 48 F 8.753624 8.090670 9.872316 10.568134 9.839630 49 Cl 3.451399 3.682534 3.871080 4.611494 6.483250 11 12 13 14 15 11 C 0.000000 12 C 1.395653 0.000000 13 F 2.369287 1.338701 0.000000 14 C 2.421954 1.384185 2.342575 0.000000 15 C 2.828234 2.421046 3.628866 1.396433 0.000000 16 C 2.421566 2.760641 4.099086 2.389594 1.395289 17 C 1.395055 2.389147 3.620182 2.763263 2.423321 18 F 2.370975 3.621323 4.737620 4.100786 3.628932 19 F 3.628592 4.099452 5.438034 3.622433 2.371154 20 F 3.627487 2.340524 2.667041 1.337998 2.372371 21 C 4.813081 5.744087 5.964880 6.773975 7.043208 22 C 5.767305 6.745828 7.117639 7.628007 7.700341 23 F 6.924713 7.962365 8.286116 8.898702 8.963358 24 F 5.336888 6.266263 6.289741 7.447675 7.853012 25 S 4.604800 4.062206 5.108405 2.770272 1.777328 26 S 5.480374 4.981816 5.938087 3.817661 3.027161 27 C 5.783392 5.708437 6.852776 4.764118 3.647457 28 C 5.601969 5.754964 6.883735 5.093098 4.098959 29 F 5.096708 5.194897 6.178549 4.713081 4.041738 30 C 6.371080 6.760512 7.939304 6.227790 5.152287 31 F 6.610076 7.155578 8.263139 6.850860 5.923831 32 C 7.218991 7.625759 8.874713 6.987092 5.754447 33 S 8.526830 9.110043 10.371007 8.595379 7.359530 34 S 7.972297 8.807131 10.097090 8.508932 7.282207 35 C 7.377973 8.352545 9.554975 8.296607 7.251539 36 C 8.354338 9.336194 10.473492 9.340496 8.369579 37 F 9.552094 10.467324 11.629452 10.362168 9.320570 38 C 8.305357 9.349133 10.378364 9.529665 8.721001 39 C 7.269881 8.389863 9.348517 8.734166 8.062024 40 C 6.112576 7.272575 8.301219 7.601962 6.887313 41 C 6.172631 7.247785 8.412012 7.353616 6.426303 42 F 5.323878 6.389094 7.613053 6.445100 5.460331 43 F 5.188439 6.442981 7.375368 6.977556 6.451656 44 F 9.468636 10.488353 11.462687 10.687429 9.920567 45 C 7.344967 7.575524 8.837351 6.734492 5.422133 46 C 6.699561 6.703550 7.911988 5.711146 4.444056 47 F 7.263214 7.099699 8.265206 5.952517 4.708828 48 F 8.379199 8.624887 9.908127 7.743703 6.384179 49 Cl 6.537818 6.649333 6.648209 7.163025 7.579853 16 17 18 19 20 16 C 0.000000 17 C 1.386642 0.000000 18 F 2.343049 1.337867 0.000000 19 F 1.339118 2.343639 2.668099 0.000000 20 F 3.621903 4.100912 5.438589 4.740709 0.000000 21 C 6.297127 5.163657 4.797990 6.929813 7.771922 22 C 6.851473 5.843174 5.301633 7.262242 8.664456 23 F 8.049412 6.990908 6.312065 8.395064 9.952811 24 F 7.124193 5.870354 5.481823 7.836271 8.412058 25 S 2.769032 4.064399 5.107871 3.010793 3.013994 26 S 3.771190 4.943756 5.867847 3.844172 3.938242 27 C 3.743469 4.885755 5.440017 3.260514 5.281431 28 C 3.863779 4.695752 5.034752 3.413100 5.791029 29 F 3.898878 4.460582 4.901946 3.873019 5.381163 30 C 4.615441 5.306263 5.305209 3.867293 7.048826 31 F 5.241066 5.625500 5.422917 4.622616 7.748403 32 C 5.189804 6.018439 5.931458 4.160195 7.795351 33 S 6.613845 7.266420 6.898665 5.491223 9.486305 34 S 6.234216 6.633559 5.944991 5.044053 9.591630 35 C 6.092103 6.163715 5.314026 5.151619 9.460237 36 C 7.249931 7.238506 6.378196 6.402209 10.480320 37 F 8.272919 8.398606 7.600382 7.329407 11.445992 38 C 7.584339 7.348942 6.435590 6.940502 10.689357 39 C 6.880570 6.430273 5.455486 6.425533 9.936857 40 C 5.636585 5.177383 4.141905 5.167500 8.851073 41 C 5.169022 5.012872 4.048759 4.409416 8.586828 42 F 4.143429 4.053948 3.095766 3.314691 7.703392 43 F 5.185081 4.433332 3.323119 4.995077 8.259045 44 F 8.830728 8.580739 7.692905 8.218587 11.810854 45 C 5.079525 6.149628 6.261217 4.009723 7.409592 46 C 4.419639 5.642771 6.045194 3.586472 6.233184 47 F 4.933823 6.271253 6.801886 4.175041 6.281594 48 F 6.034127 7.129898 7.167790 4.859522 8.389039 49 Cl 7.477398 6.974826 7.274180 8.179584 7.604911 21 22 23 24 25 21 C 0.000000 22 C 1.383011 0.000000 23 F 2.343557 1.340031 0.000000 24 F 1.339516 2.341142 2.669257 0.000000 25 S 8.650385 9.185853 10.462274 9.542539 0.000000 26 S 8.553189 8.875677 10.178033 9.631770 2.122314 27 C 8.308212 8.391698 9.614709 9.475382 3.023669 28 C 7.321428 7.250388 8.437847 8.556893 4.030825 29 F 6.397732 6.383627 7.626449 7.650280 4.354377 30 C 7.536410 7.240646 8.299404 8.794542 5.134661 31 F 6.860058 6.360910 7.326835 8.151188 6.199910 32 C 8.684320 8.367996 9.359042 9.901537 5.453697 33 S 9.394623 8.860711 9.662484 10.593270 7.150600 34 S 8.791388 8.293850 8.966548 9.841317 7.405779 35 C 7.333809 6.695948 7.279333 8.384260 7.743244 36 C 7.565865 6.700747 7.116950 8.631484 8.882700 37 F 8.826109 7.908052 8.281998 9.913457 9.638318 38 C 6.729194 5.711444 5.971596 7.753644 9.448511 39 C 5.422742 4.449506 4.730491 6.398376 9.017950 40 C 5.079308 4.424691 4.953752 6.047304 7.893131 41 C 6.142092 5.641994 6.287835 7.137365 7.194805 42 F 6.253810 6.044691 6.816769 7.174069 6.248922 43 F 4.021711 3.602018 4.198358 4.880627 7.702119 44 F 7.405335 6.233821 6.300525 8.399607 10.622932 45 C 9.519499 9.363004 10.422348 10.694512 4.735998 46 C 9.356749 9.375762 10.538100 10.507363 3.518191 47 F 10.404700 10.528280 11.714380 11.501321 3.357188 48 F 10.685396 10.506494 11.513239 11.828990 5.534432 49 Cl 4.339998 4.437702 5.385369 5.227388 8.701739 26 27 28 29 30 26 S 0.000000 27 C 1.778350 0.000000 28 C 2.761572 1.395474 0.000000 29 F 2.996934 2.370839 1.337115 0.000000 30 C 4.058910 2.421663 1.386792 2.342794 0.000000 31 F 5.100674 3.628564 2.343649 2.668678 1.338541 32 C 4.606037 2.827853 2.423383 3.628452 1.395230 33 S 6.382000 4.604288 4.064719 5.108006 2.769394 34 S 7.181005 5.487844 4.938301 5.854778 3.759953 35 C 7.409758 5.818019 4.905790 5.450979 3.754154 36 C 8.319198 6.716648 5.651281 6.050578 4.420141 37 F 8.937444 7.246635 6.251704 6.783329 4.909582 38 C 8.848657 7.382740 6.179171 6.289803 5.098513 39 C 8.585159 7.295446 6.082699 5.994658 5.237048 40 C 7.703836 6.471633 5.389060 5.381685 4.677140 41 C 7.075171 5.685555 4.759091 5.084534 3.911315 42 F 6.468408 5.207102 4.540479 4.960879 3.957609 43 F 7.728625 6.746449 5.738749 5.533094 5.322926 44 F 9.866125 8.400361 7.146677 7.187126 6.042339 45 C 4.069597 2.421847 2.763824 4.100608 2.389879 46 C 2.778744 1.395677 2.389857 3.621268 2.761010 47 F 3.023128 2.369279 3.620803 4.737486 4.099461 48 F 5.115662 3.627452 4.101566 5.438503 3.622285 49 Cl 7.724499 7.871764 6.895392 5.586246 7.452451 31 32 33 34 35 31 F 0.000000 32 C 2.370259 0.000000 33 S 3.010702 1.777352 0.000000 34 S 3.815858 3.029687 2.121387 0.000000 35 C 3.243732 3.668961 3.028677 1.778387 0.000000 36 C 3.570257 4.448385 3.508705 2.779981 1.395780 37 F 4.145715 4.684891 3.324855 3.025170 2.369336 38 C 4.012776 5.440603 4.735609 4.070287 2.421818 39 C 4.184045 5.798953 5.469813 4.606705 2.828642 40 C 3.894325 5.213690 5.161182 4.058477 2.422006 41 C 3.421351 4.154808 4.055689 2.760544 1.395155 42 F 3.883156 4.114429 4.389375 2.995045 2.370879 43 F 4.664284 6.002247 6.235540 5.098826 3.628405 44 F 4.859794 6.389336 5.524595 5.116612 3.627284 45 C 3.621860 1.396430 2.769392 3.837428 4.801920 46 C 4.099266 2.420949 4.061453 5.000522 5.750640 47 F 5.437848 3.628911 5.107567 5.964753 6.901855 48 F 4.740124 2.372636 3.012866 3.970235 5.323469 49 Cl 6.824199 8.844651 9.833584 10.172042 8.922291 36 37 38 39 40 36 C 0.000000 37 F 1.338819 0.000000 38 C 1.384044 2.342848 0.000000 39 C 2.421347 3.629349 1.396494 0.000000 40 C 2.760923 4.099477 2.389429 1.395279 0.000000 41 C 2.389208 3.620284 2.762936 2.423470 1.386908 42 F 3.621304 4.737571 4.100448 3.629088 2.343303 43 F 4.099489 5.438177 3.622495 2.371538 1.338891 44 F 2.340168 2.666992 1.338070 2.372404 3.621812 45 C 5.726047 5.933956 6.763409 7.047131 6.310622 46 C 6.723302 7.083651 7.612766 7.699889 6.860512 47 F 7.936439 8.251662 8.879078 8.955368 8.047793 48 F 6.249991 6.265043 7.437065 7.851686 7.127888 49 Cl 8.949961 9.892511 8.250066 7.432532 7.395308 41 42 43 44 45 41 C 0.000000 42 F 1.337843 0.000000 43 F 2.343161 2.667455 0.000000 44 F 4.100652 5.438319 4.741078 0.000000 45 C 5.171331 4.818884 6.956936 7.755262 0.000000 46 C 5.844822 5.316588 7.287290 8.643475 1.384189 47 F 6.981911 6.312105 8.406648 9.929391 2.342734 48 F 5.868937 5.487513 7.848495 8.398214 1.338091 49 Cl 8.158531 8.417597 6.931962 8.637516 9.615296 46 47 48 49 46 C 0.000000 47 F 1.338701 0.000000 48 F 2.340515 2.667196 0.000000 49 Cl 9.191290 10.217493 10.944122 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.096811 4.575287 -0.459285 2 16 0 -2.583751 3.640861 1.383878 3 6 0 -3.047156 2.014997 0.835199 4 6 0 -2.267993 0.907688 1.165651 5 9 0 -1.152593 1.057475 1.888543 6 6 0 -2.635243 -0.368192 0.769363 7 9 0 -1.854616 -1.397133 1.117682 8 6 0 -3.789450 -0.585359 0.019945 9 16 0 -4.311283 -2.229195 -0.404528 10 16 0 -3.258036 -2.559788 -2.216667 11 6 0 -1.676163 -3.098742 -1.607869 12 6 0 -1.524573 -4.308093 -0.927913 13 9 0 -2.588223 -5.088877 -0.701761 14 6 0 -0.286343 -4.722171 -0.468246 15 6 0 0.857543 -3.950874 -0.684228 16 6 0 0.707900 -2.745963 -1.371707 17 6 0 -0.534730 -2.325513 -1.821003 18 9 0 -0.621506 -1.155383 -2.463775 19 9 0 1.770215 -1.963359 -1.600297 20 9 0 -0.203090 -5.886210 0.186216 21 6 0 -4.568561 0.524318 -0.314341 22 6 0 -4.208260 1.796396 0.091516 23 9 0 -4.989730 2.828912 -0.253304 24 9 0 -5.687954 0.373888 -1.034503 25 16 0 2.459293 -4.517032 -0.161964 26 16 0 2.614940 -3.629406 1.759523 27 6 0 3.173669 -1.993409 1.342553 28 6 0 2.360638 -0.885191 1.583759 29 9 0 1.141183 -1.043371 2.108910 30 6 0 2.794874 0.397778 1.286062 31 9 0 1.975318 1.426078 1.536299 32 6 0 4.052695 0.622611 0.725702 33 16 0 4.634178 2.271185 0.404671 34 16 0 3.880379 2.617790 -1.547747 35 6 0 2.220685 3.152788 -1.198672 36 6 0 1.958878 4.344312 -0.520490 37 9 0 2.970990 5.107420 -0.089526 38 6 0 0.661584 4.758219 -0.272930 39 6 0 -0.431325 4.007413 -0.711149 40 6 0 -0.170232 2.821733 -1.398753 41 6 0 1.129821 2.399185 -1.632903 42 9 0 1.321569 1.248172 -2.287294 43 9 0 -1.179477 2.060644 -1.840110 44 9 0 0.471621 5.903555 0.392316 45 6 0 4.863529 -0.487640 0.480939 46 6 0 4.435687 -1.766954 0.791243 47 9 0 5.254513 -2.796668 0.543586 48 9 0 6.079325 -0.332054 -0.055829 49 17 0 -4.132664 -0.521120 3.875245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513400 0.0488912 0.0306358 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9782.1051388394 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9781.9296221935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000191 0.000554 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81432300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 5210. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 5174 5000. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 5210. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3962 1045. Error on total polarization charges = 0.03221 SCF Done: E(RB3LYP) = -6158.91728810 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011107 0.000018639 -0.000006208 2 16 0.000012000 -0.000017431 -0.000008042 3 6 0.000056509 -0.000011319 -0.000006511 4 6 0.000006830 0.000046910 0.000063772 5 9 -0.000062077 -0.000012482 0.000004836 6 6 -0.000027871 -0.000027947 0.000015783 7 9 -0.000009651 0.000015200 0.000017108 8 6 0.000057294 0.000038065 0.000007131 9 16 -0.000011472 -0.000033904 -0.000006417 10 16 0.000007403 -0.000009234 0.000009077 11 6 0.000016660 0.000001057 0.000030099 12 6 0.000008091 -0.000026402 0.000014176 13 9 0.000008005 0.000009917 0.000000272 14 6 0.000022399 0.000010893 -0.000009553 15 6 -0.000058913 0.000006216 -0.000023765 16 6 0.000002270 0.000013570 0.000000377 17 6 -0.000002977 -0.000020840 -0.000021422 18 9 -0.000007514 0.000005316 -0.000006937 19 9 -0.000001065 0.000003476 0.000005638 20 9 0.000000447 0.000011058 0.000013092 21 6 -0.000039071 -0.000017723 -0.000017107 22 6 -0.000002828 0.000013106 0.000037765 23 9 0.000014756 -0.000013316 -0.000004926 24 9 0.000004372 0.000011505 0.000014670 25 16 0.000019545 -0.000000758 -0.000022111 26 16 0.000006172 -0.000006978 0.000015905 27 6 0.000004216 0.000029216 0.000001370 28 6 -0.000017796 -0.000020797 -0.000007127 29 9 -0.000004503 0.000032417 0.000006174 30 6 0.000027322 -0.000028111 -0.000021151 31 9 -0.000013551 0.000003013 -0.000015482 32 6 -0.000012186 -0.000016561 -0.000033890 33 16 0.000017453 0.000013566 0.000020974 34 16 0.000002881 -0.000001728 0.000011851 35 6 -0.000010041 -0.000018938 0.000011081 36 6 0.000038934 0.000015914 0.000001243 37 9 -0.000015846 -0.000001101 0.000008819 38 6 -0.000033830 -0.000025882 -0.000020649 39 6 0.000016368 0.000003457 0.000005187 40 6 0.000028127 -0.000016586 0.000003251 41 6 -0.000045402 0.000046171 0.000039933 42 9 0.000007775 0.000025014 -0.000036012 43 9 0.000025532 -0.000007940 0.000006487 44 9 0.000014608 0.000000546 0.000011579 45 6 -0.000008262 0.000031378 -0.000026491 46 6 0.000023896 -0.000044787 -0.000032038 47 9 -0.000017600 -0.000001794 -0.000001442 48 9 -0.000004797 -0.000003110 -0.000009294 49 17 -0.000031506 -0.000019952 -0.000041079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063772 RMS 0.000021788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097347 RMS 0.000023969 Search for a local minimum. Step number 43 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 DE= -1.05D-06 DEPred=-7.06D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-03 DXNew= 1.4142D-01 2.2149D-02 Trust test= 1.49D+00 RLast= 7.38D-03 DXMaxT set to 8.41D-02 ITU= 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 1 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00006 0.00173 0.00410 0.00602 0.00764 Eigenvalues --- 0.00986 0.01314 0.01483 0.01597 0.01729 Eigenvalues --- 0.01837 0.01845 0.01981 0.02040 0.02119 Eigenvalues --- 0.02131 0.02172 0.02216 0.02262 0.02288 Eigenvalues --- 0.02322 0.02326 0.02338 0.02349 0.02369 Eigenvalues --- 0.02389 0.02400 0.02423 0.02458 0.02462 Eigenvalues --- 0.02473 0.02514 0.02529 0.02584 0.02628 Eigenvalues --- 0.02650 0.02701 0.02822 0.02905 0.03285 Eigenvalues --- 0.03363 0.03894 0.04603 0.04917 0.08745 Eigenvalues --- 0.09902 0.11485 0.12123 0.12941 0.15696 Eigenvalues --- 0.17295 0.17534 0.21269 0.21545 0.23524 Eigenvalues --- 0.23767 0.24529 0.24635 0.24821 0.24839 Eigenvalues --- 0.24912 0.24937 0.24967 0.24984 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25002 Eigenvalues --- 0.25013 0.25017 0.25026 0.25054 0.25072 Eigenvalues --- 0.25099 0.25117 0.25127 0.25308 0.25381 Eigenvalues --- 0.25617 0.25937 0.26175 0.26192 0.26353 Eigenvalues --- 0.27157 0.27487 0.27630 0.28192 0.28653 Eigenvalues --- 0.28911 0.29122 0.29373 0.29596 0.29983 Eigenvalues --- 0.30289 0.30438 0.30937 0.32071 0.33368 Eigenvalues --- 0.37200 0.43129 0.43466 0.44051 0.44515 Eigenvalues --- 0.44762 0.45048 0.45373 0.46156 0.46960 Eigenvalues --- 0.47291 0.48094 0.48190 0.48677 0.48989 Eigenvalues --- 0.49376 0.49663 0.49964 0.50203 0.50511 Eigenvalues --- 0.50927 0.51111 0.52456 0.52570 0.53288 Eigenvalues --- 0.53952 0.54031 0.54670 0.54874 0.55446 Eigenvalues --- 0.55818 0.56490 0.56545 0.56863 0.56974 Eigenvalues --- 0.57021 0.58219 0.58369 0.59345 0.59842 Eigenvalues --- 0.64325 Eigenvalue 1 is 6.32D-05 Eigenvector: D24 D25 A13 D26 D19 1 -0.31443 -0.30429 0.26799 0.24803 0.24518 D27 D16 D85 R10 A11 1 0.23798 0.21930 0.21293 -0.19843 -0.19158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.74739682D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.22983 -2.00000 0.53534 0.17977 -0.03002 RFO-DIIS coefs: 0.06755 0.01753 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01221181 RMS(Int)= 0.00002546 Iteration 2 RMS(Cart)= 0.00005309 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01206 -0.00001 0.00050 -0.00062 -0.00013 4.01193 R2 3.35912 -0.00002 -0.00017 -0.00017 -0.00033 3.35879 R3 3.35884 -0.00001 0.00011 0.00018 0.00028 3.35912 R4 2.63373 0.00009 0.00010 0.00017 0.00027 2.63400 R5 2.63819 -0.00001 -0.00006 0.00001 -0.00005 2.63814 R6 2.52766 0.00005 -0.00001 0.00030 0.00029 2.52796 R7 2.61834 -0.00000 -0.00012 -0.00014 -0.00026 2.61808 R8 2.52787 0.00001 -0.00012 0.00027 0.00015 2.52802 R9 2.63275 0.00002 -0.00019 -0.00011 -0.00030 2.63245 R10 6.52220 -0.00005 -0.00653 -0.00671 -0.01324 6.50896 R11 3.35642 -0.00004 -0.00000 -0.00039 -0.00039 3.35604 R12 2.63896 -0.00002 -0.00001 -0.00019 -0.00020 2.63875 R13 4.00981 -0.00000 -0.00018 -0.00140 -0.00158 4.00823 R14 3.36107 0.00000 0.00009 -0.00004 0.00005 3.36112 R15 2.63740 -0.00000 0.00006 -0.00001 0.00005 2.63745 R16 2.63627 0.00002 -0.00006 0.00007 0.00001 2.63628 R17 2.52978 0.00001 0.00001 0.00001 0.00002 2.52980 R18 2.61573 0.00000 0.00004 -0.00004 0.00000 2.61573 R19 2.63888 0.00002 -0.00002 0.00007 0.00005 2.63893 R20 2.52845 0.00001 0.00000 0.00002 0.00002 2.52847 R21 2.63671 -0.00000 0.00002 0.00018 0.00020 2.63691 R22 3.35866 -0.00003 -0.00005 0.00012 0.00007 3.35873 R23 2.62037 -0.00000 -0.00007 0.00009 0.00002 2.62039 R24 2.53057 -0.00000 0.00009 0.00009 0.00018 2.53075 R25 2.52820 -0.00001 -0.00010 0.00012 0.00002 2.52822 R26 2.61351 -0.00001 0.00008 0.00004 0.00013 2.61364 R27 2.53132 0.00001 -0.00005 0.00011 0.00006 2.53138 R28 2.53229 0.00002 -0.00007 0.00010 0.00003 2.53232 R29 4.01059 0.00001 0.00008 -0.00043 -0.00035 4.01024 R30 3.36059 0.00001 -0.00021 0.00010 -0.00011 3.36049 R31 2.63706 -0.00001 -0.00005 0.00005 0.00000 2.63707 R32 2.63745 0.00003 -0.00001 -0.00002 -0.00003 2.63741 R33 2.52678 0.00002 -0.00005 0.00017 0.00012 2.52690 R34 2.62066 0.00002 -0.00009 -0.00009 -0.00018 2.62048 R35 2.52948 -0.00001 -0.00009 0.00017 0.00007 2.52955 R36 2.63660 -0.00001 -0.00012 0.00000 -0.00011 2.63649 R37 3.35871 -0.00003 -0.00003 0.00028 0.00025 3.35896 R38 2.63887 0.00001 0.00003 0.00000 0.00004 2.63891 R39 4.00884 -0.00003 -0.00011 -0.00108 -0.00119 4.00765 R40 3.36066 -0.00000 -0.00003 -0.00006 -0.00009 3.36057 R41 2.63764 0.00002 0.00011 -0.00004 0.00008 2.63772 R42 2.63646 0.00004 -0.00008 0.00018 0.00010 2.63656 R43 2.53000 0.00001 0.00002 0.00008 0.00010 2.53010 R44 2.61546 -0.00003 -0.00006 -0.00019 -0.00025 2.61522 R45 2.63899 -0.00001 0.00008 0.00004 0.00012 2.63911 R46 2.52859 0.00001 0.00004 0.00004 0.00008 2.52867 R47 2.63670 -0.00001 -0.00014 0.00021 0.00007 2.63677 R48 2.62088 0.00003 0.00002 0.00013 0.00016 2.62103 R49 2.53014 -0.00000 0.00004 0.00011 0.00015 2.53029 R50 2.52816 0.00003 -0.00001 0.00009 0.00009 2.52824 R51 2.61574 -0.00002 0.00002 -0.00001 0.00001 2.61575 R52 2.52863 0.00001 0.00003 -0.00000 0.00003 2.52866 R53 2.52978 0.00001 0.00001 0.00004 0.00005 2.52982 A1 1.76939 -0.00006 0.00012 -0.00055 -0.00044 1.76896 A2 1.76644 -0.00005 -0.00028 0.00032 0.00004 1.76648 A3 2.10344 0.00002 0.00014 -0.00021 -0.00007 2.10337 A4 2.12293 -0.00002 -0.00004 0.00052 0.00050 2.12343 A5 2.05654 0.00000 -0.00010 -0.00034 -0.00044 2.05609 A6 2.10060 0.00005 -0.00017 -0.00016 -0.00033 2.10027 A7 2.11252 -0.00001 0.00005 0.00011 0.00016 2.11268 A8 2.06999 -0.00003 0.00011 0.00006 0.00017 2.07017 A9 2.07048 0.00002 0.00025 0.00021 0.00045 2.07094 A10 2.11411 -0.00002 0.00005 0.00008 0.00014 2.11425 A11 1.46904 -0.00002 -0.00118 -0.00619 -0.00737 1.46167 A12 2.09859 -0.00000 -0.00030 -0.00029 -0.00059 2.09800 A13 1.55558 -0.00001 0.00047 0.00754 0.00802 1.56359 A14 1.68879 0.00003 -0.00002 -0.00245 -0.00247 1.68632 A15 2.11323 -0.00000 0.00022 -0.00037 -0.00016 2.11307 A16 2.05682 0.00002 -0.00001 -0.00002 -0.00003 2.05679 A17 2.11100 -0.00002 -0.00024 0.00045 0.00022 2.11122 A18 1.77466 0.00008 -0.00004 -0.00068 -0.00072 1.77395 A19 1.76844 -0.00000 0.00082 0.00074 0.00156 1.77000 A20 2.12461 -0.00004 0.00014 0.00095 0.00110 2.12571 A21 2.10302 0.00004 -0.00013 -0.00095 -0.00108 2.10194 A22 2.05538 -0.00000 -0.00005 -0.00001 -0.00006 2.05532 A23 2.09600 -0.00002 0.00006 -0.00007 -0.00001 2.09599 A24 2.11551 0.00002 -0.00001 -0.00000 -0.00002 2.11549 A25 2.07166 -0.00000 -0.00005 0.00008 0.00003 2.07169 A26 2.11318 -0.00001 0.00003 0.00022 0.00025 2.11343 A27 2.06957 -0.00000 -0.00001 -0.00009 -0.00010 2.06947 A28 2.10042 0.00002 -0.00002 -0.00013 -0.00015 2.10027 A29 2.05480 -0.00001 -0.00006 -0.00033 -0.00039 2.05441 A30 2.11395 0.00007 0.00008 0.00031 0.00040 2.11435 A31 2.11358 -0.00006 -0.00002 0.00002 -0.00000 2.11357 A32 2.11484 0.00002 0.00004 0.00022 0.00025 2.11509 A33 2.09868 -0.00002 0.00005 0.00011 0.00017 2.09885 A34 2.06962 -0.00000 -0.00009 -0.00033 -0.00042 2.06920 A35 2.11257 -0.00002 0.00005 -0.00010 -0.00005 2.11253 A36 2.10030 0.00002 -0.00002 -0.00015 -0.00017 2.10013 A37 2.07031 0.00000 -0.00003 0.00024 0.00021 2.07052 A38 2.11215 0.00001 -0.00002 -0.00007 -0.00008 2.11206 A39 2.10098 -0.00001 0.00014 0.00017 0.00031 2.10129 A40 2.07005 0.00000 -0.00013 -0.00010 -0.00023 2.06983 A41 2.11416 -0.00001 0.00003 0.00023 0.00026 2.11442 A42 2.09607 -0.00000 0.00010 0.00018 0.00028 2.09635 A43 2.07290 0.00001 -0.00013 -0.00040 -0.00052 2.07238 A44 1.77104 -0.00007 -0.00040 0.00026 -0.00014 1.77090 A45 1.76758 0.00003 -0.00006 0.00082 0.00075 1.76833 A46 2.10250 -0.00004 -0.00033 -0.00020 -0.00052 2.10198 A47 2.12466 0.00005 0.00032 0.00043 0.00075 2.12541 A48 2.05584 -0.00001 0.00001 -0.00023 -0.00022 2.05562 A49 2.10052 -0.00004 0.00009 -0.00012 -0.00003 2.10049 A50 2.11199 0.00001 0.00001 0.00015 0.00016 2.11215 A51 2.07068 0.00003 -0.00010 -0.00003 -0.00013 2.07055 A52 2.07015 0.00001 -0.00003 -0.00020 -0.00023 2.06992 A53 2.11482 -0.00001 0.00001 0.00005 0.00007 2.11488 A54 2.09817 -0.00000 0.00002 0.00014 0.00017 2.09833 A55 2.11408 -0.00002 -0.00001 0.00005 0.00004 2.11413 A56 2.05527 0.00001 0.00003 -0.00015 -0.00012 2.05514 A57 2.11278 0.00001 -0.00008 0.00003 -0.00005 2.11273 A58 1.77372 -0.00002 0.00045 0.00096 0.00141 1.77513 A59 1.77227 -0.00000 0.00082 0.00010 0.00093 1.77320 A60 2.12614 -0.00006 0.00035 0.00002 0.00038 2.12651 A61 2.10148 0.00006 -0.00033 -0.00013 -0.00046 2.10102 A62 2.05520 0.00000 -0.00007 0.00011 0.00004 2.05524 A63 2.09576 -0.00002 -0.00005 -0.00011 -0.00017 2.09559 A64 2.11532 0.00002 0.00002 0.00002 0.00004 2.11536 A65 2.07208 0.00000 0.00003 0.00010 0.00013 2.07221 A66 2.11372 -0.00002 0.00002 0.00005 0.00007 2.11379 A67 2.06915 0.00002 0.00004 -0.00002 0.00003 2.06917 A68 2.10030 -0.00001 -0.00006 -0.00003 -0.00009 2.10020 A69 2.11419 0.00004 0.00043 0.00007 0.00050 2.11468 A70 2.11370 -0.00005 -0.00036 -0.00006 -0.00041 2.11329 A71 2.05451 0.00001 -0.00008 -0.00001 -0.00009 2.05442 A72 2.11473 0.00002 0.00010 -0.00001 0.00009 2.11482 A73 2.09954 -0.00004 -0.00005 0.00019 0.00014 2.09968 A74 2.06888 0.00002 -0.00005 -0.00017 -0.00022 2.06866 A75 2.11275 -0.00005 0.00000 -0.00015 -0.00015 2.11260 A76 2.10006 0.00005 0.00016 0.00029 0.00044 2.10051 A77 2.07037 0.00000 -0.00016 -0.00014 -0.00030 2.07008 A78 2.11304 -0.00000 -0.00005 0.00007 0.00002 2.11306 A79 2.10069 0.00000 -0.00002 0.00005 0.00003 2.10073 A80 2.06944 0.00000 0.00007 -0.00012 -0.00005 2.06939 A81 2.11531 0.00000 -0.00001 0.00011 0.00009 2.11541 A82 2.09596 -0.00000 -0.00001 0.00003 0.00001 2.09597 A83 2.07188 -0.00000 0.00003 -0.00014 -0.00012 2.07177 D1 -1.43515 0.00009 0.00150 0.00261 0.00411 -1.43104 D2 -1.62050 0.00003 0.00359 -0.00190 0.00169 -1.61880 D3 1.56462 0.00002 0.00372 -0.00183 0.00189 1.56651 D4 1.97017 -0.00000 0.00010 -0.00024 -0.00014 1.97002 D5 -1.19726 0.00002 0.00082 -0.00176 -0.00094 -1.19820 D6 -0.01272 0.00000 0.00159 -0.00068 0.00090 -0.01182 D7 3.11588 0.00002 0.00081 0.00036 0.00117 3.11705 D8 -3.12944 -0.00002 0.00089 0.00076 0.00165 -3.12779 D9 -0.00084 0.00000 0.00012 0.00180 0.00192 0.00107 D10 -3.12584 -0.00003 -0.00051 -0.00017 -0.00068 -3.12653 D11 0.02728 -0.00001 -0.00064 -0.00162 -0.00227 0.02501 D12 -0.00942 -0.00000 0.00019 -0.00164 -0.00145 -0.01087 D13 -3.13948 0.00001 0.00006 -0.00309 -0.00303 3.14067 D14 -3.13692 0.00000 0.00061 0.00049 0.00110 -3.13582 D15 0.00809 -0.00001 -0.00027 -0.00088 -0.00115 0.00693 D16 -1.63936 -0.00003 0.00046 0.00569 0.00615 -1.63320 D17 -0.00810 0.00002 -0.00015 0.00151 0.00136 -0.00674 D18 3.13691 0.00002 -0.00103 0.00014 -0.00089 3.13601 D19 1.48946 -0.00001 -0.00030 0.00671 0.00641 1.49587 D20 -3.07699 0.00000 0.00051 -0.00113 -0.00062 -3.07761 D21 -0.00497 0.00001 0.00011 -0.00025 -0.00014 -0.00510 D22 0.06807 -0.00000 -0.00039 -0.00252 -0.00291 0.06516 D23 3.14009 0.00000 -0.00079 -0.00164 -0.00243 3.13766 D24 -1.55412 -0.00000 -0.00088 -0.00984 -0.01072 -1.56484 D25 1.51790 0.00000 -0.00128 -0.00896 -0.01024 1.50767 D26 -1.53256 0.00002 0.00082 0.00917 0.00999 -1.52257 D27 1.68077 0.00002 0.00122 0.00828 0.00949 1.69026 D28 -0.00528 -0.00001 0.00019 0.00041 0.00060 -0.00468 D29 3.14045 -0.00000 -0.00034 0.00090 0.00056 3.14101 D30 3.06683 -0.00000 -0.00018 0.00126 0.00107 3.06790 D31 -0.07062 0.00000 -0.00072 0.00175 0.00103 -0.06959 D32 1.46394 0.00007 0.00123 0.00180 0.00302 1.46696 D33 1.16341 -0.00005 -0.00273 -0.00673 -0.00946 1.15395 D34 -1.99870 -0.00006 -0.00418 -0.00719 -0.01137 -2.01007 D35 -0.01625 -0.00001 -0.00080 0.00158 0.00078 -0.01547 D36 3.13229 -0.00001 -0.00104 0.00102 -0.00002 3.13228 D37 -3.13786 0.00000 0.00062 0.00204 0.00265 -3.13520 D38 0.01068 0.00000 0.00038 0.00148 0.00186 0.01254 D39 -3.12183 0.00001 0.00109 -0.00046 0.00062 -3.12121 D40 0.02305 0.00000 0.00052 0.00097 0.00149 0.02453 D41 0.00004 -0.00000 -0.00031 -0.00089 -0.00120 -0.00117 D42 -3.13827 -0.00001 -0.00088 0.00054 -0.00033 -3.13860 D43 -0.01419 -0.00000 -0.00027 -0.00090 -0.00117 -0.01536 D44 3.13275 -0.00001 -0.00017 0.00016 -0.00001 3.13274 D45 3.13425 -0.00000 -0.00051 -0.00145 -0.00196 3.13230 D46 -0.00199 -0.00001 -0.00040 -0.00040 -0.00080 -0.00279 D47 0.00648 0.00000 0.00008 -0.00030 -0.00022 0.00626 D48 -3.09092 -0.00002 0.00012 -0.00052 -0.00040 -3.09132 D49 -3.14055 0.00001 -0.00003 -0.00137 -0.00140 3.14123 D50 0.04523 -0.00001 0.00002 -0.00159 -0.00158 0.04365 D51 0.00422 -0.00000 -0.00001 0.00088 0.00088 0.00510 D52 3.13535 -0.00001 0.00012 0.00073 0.00085 3.13620 D53 3.10164 0.00002 -0.00005 0.00111 0.00106 3.10270 D54 -0.05042 0.00001 0.00008 0.00096 0.00103 -0.04938 D55 -1.62833 0.00002 0.00096 -0.00265 -0.00170 -1.63003 D56 1.55893 0.00000 0.00101 -0.00287 -0.00187 1.55706 D57 -0.00751 0.00000 0.00013 -0.00028 -0.00016 -0.00767 D58 3.13085 0.00001 0.00069 -0.00170 -0.00101 3.12984 D59 -3.13881 0.00001 0.00000 -0.00013 -0.00013 -3.13894 D60 -0.00045 0.00001 0.00056 -0.00155 -0.00099 -0.00144 D61 0.01268 0.00001 -0.00035 0.00056 0.00021 0.01288 D62 -3.14030 -0.00001 -0.00022 0.00199 0.00177 -3.13852 D63 -3.13299 -0.00000 0.00018 0.00007 0.00025 -3.13274 D64 -0.00277 -0.00002 0.00031 0.00151 0.00182 -0.00096 D65 -1.44804 0.00007 0.00259 0.00325 0.00584 -1.44219 D66 1.99351 -0.00001 -0.00143 -0.00011 -0.00154 1.99197 D67 -1.16886 -0.00001 -0.00121 -0.00021 -0.00142 -1.17028 D68 -0.02161 -0.00001 0.00037 0.00161 0.00199 -0.01963 D69 3.12045 -0.00002 -0.00022 0.00267 0.00245 3.12290 D70 3.13996 -0.00000 0.00015 0.00170 0.00186 -3.14137 D71 -0.00116 -0.00001 -0.00044 0.00276 0.00232 0.00116 D72 -3.13230 0.00001 0.00010 -0.00194 -0.00184 -3.13415 D73 0.01777 -0.00000 0.00001 -0.00072 -0.00071 0.01707 D74 -0.01096 0.00001 0.00032 -0.00204 -0.00173 -0.01268 D75 3.13912 -0.00001 0.00023 -0.00082 -0.00059 3.13853 D76 3.14089 0.00001 0.00092 -0.00198 -0.00107 3.13982 D77 0.00964 -0.00000 0.00012 -0.00146 -0.00134 0.00829 D78 -0.00024 0.00000 0.00033 -0.00094 -0.00061 -0.00085 D79 -3.13149 -0.00001 -0.00046 -0.00042 -0.00089 -3.13238 D80 -3.09848 0.00003 0.00140 0.00118 0.00258 -3.09590 D81 -0.00586 0.00001 0.00033 -0.00062 -0.00029 -0.00615 D82 0.05362 0.00002 0.00060 0.00170 0.00230 0.05592 D83 -3.13695 0.00001 -0.00048 -0.00010 -0.00057 -3.13752 D84 -1.53673 0.00002 0.00196 0.00636 0.00832 -1.52841 D85 1.65545 0.00003 0.00307 0.00822 0.01129 1.66674 D86 -0.00625 -0.00002 -0.00046 0.00135 0.00089 -0.00536 D87 3.14091 0.00000 -0.00001 0.00048 0.00047 3.14138 D88 3.08640 -0.00003 -0.00153 -0.00045 -0.00197 3.08443 D89 -0.04962 -0.00001 -0.00108 -0.00131 -0.00239 -0.05201 D90 1.46423 0.00010 0.00087 -0.00025 0.00063 1.46486 D91 1.14145 0.00000 -0.00274 -0.00565 -0.00839 1.13306 D92 -2.03027 -0.00001 -0.00415 -0.00571 -0.00985 -2.04013 D93 -0.02310 -0.00002 -0.00039 0.00010 -0.00029 -0.02339 D94 3.12475 -0.00002 -0.00077 0.00029 -0.00048 3.12427 D95 -3.13533 -0.00001 0.00099 0.00016 0.00115 -3.13418 D96 0.01252 -0.00001 0.00060 0.00035 0.00096 0.01348 D97 -3.11174 0.00003 0.00075 -0.00028 0.00047 -3.11127 D98 0.02968 -0.00000 0.00067 -0.00088 -0.00021 0.02947 D99 0.00092 0.00001 -0.00059 -0.00034 -0.00093 -0.00001 D100 -3.14085 -0.00002 -0.00067 -0.00094 -0.00161 3.14073 D101 -0.01700 0.00000 -0.00028 -0.00007 -0.00035 -0.01735 D102 3.13126 0.00000 -0.00011 -0.00004 -0.00015 3.13110 D103 3.13077 0.00000 -0.00066 0.00012 -0.00053 3.13023 D104 -0.00416 -0.00000 -0.00049 0.00015 -0.00034 -0.00450 D105 -3.09205 -0.00000 0.00006 -0.00017 -0.00011 -3.09215 D106 0.00746 0.00000 -0.00008 -0.00023 -0.00030 0.00715 D107 0.04276 0.00000 -0.00011 -0.00020 -0.00030 0.04246 D108 -3.14092 0.00000 -0.00025 -0.00026 -0.00050 -3.14142 D109 3.10549 0.00001 -0.00003 0.00018 0.00015 3.10565 D110 -0.04405 0.00001 -0.00001 0.00056 0.00054 -0.04351 D111 0.00598 0.00000 0.00009 0.00024 0.00033 0.00631 D112 3.13962 0.00001 0.00010 0.00062 0.00072 3.14034 D113 -0.01023 -0.00001 0.00025 0.00005 0.00030 -0.00993 D114 3.13153 0.00002 0.00033 0.00063 0.00096 3.13250 D115 3.13918 -0.00001 0.00024 -0.00032 -0.00008 3.13910 D116 -0.00224 0.00001 0.00032 0.00026 0.00058 -0.00166 D117 0.01491 0.00000 0.00014 -0.00000 0.00014 0.01504 D118 -3.13506 0.00002 0.00022 -0.00121 -0.00098 -3.13604 D119 -3.13216 -0.00001 -0.00030 0.00085 0.00055 -3.13161 D120 0.00107 0.00000 -0.00021 -0.00036 -0.00057 0.00050 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.045549 0.001800 NO RMS Displacement 0.012212 0.001200 NO Predicted change in Energy=-2.610678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.513704 -2.308283 -0.540381 2 16 0 4.238244 -1.428752 1.372150 3 6 0 3.715213 0.210652 0.926559 4 6 0 2.418220 0.639520 1.203526 5 9 0 1.546546 -0.183769 1.796756 6 6 0 2.007626 1.924348 0.887238 7 9 0 0.753976 2.287662 1.180485 8 6 0 2.873938 2.827196 0.274942 9 16 0 2.377469 4.502546 -0.042348 10 16 0 1.444261 4.320549 -1.938375 11 6 0 -0.195527 3.809834 -1.476002 12 6 0 -1.055994 4.651388 -0.769389 13 9 0 -0.649800 5.873798 -0.404872 14 6 0 -2.333768 4.245408 -0.425234 15 6 0 -2.812652 2.985211 -0.789474 16 6 0 -1.956222 2.147606 -1.505065 17 6 0 -0.671552 2.549487 -1.838111 18 9 0 0.111064 1.700135 -2.513410 19 9 0 -2.360893 0.925766 -1.874985 20 9 0 -3.110727 5.091065 0.261399 21 6 0 4.172838 2.397601 -0.004615 22 6 0 4.586116 1.118658 0.321589 23 9 0 5.843918 0.755419 0.035725 24 9 0 5.047979 3.223573 -0.593081 25 16 0 -4.478308 2.491201 -0.414547 26 16 0 -4.215601 1.496396 1.441464 27 6 0 -3.698492 -0.117378 0.902340 28 6 0 -2.411531 -0.577862 1.183482 29 9 0 -1.545007 0.198706 1.842364 30 6 0 -2.002878 -1.842616 0.788094 31 9 0 -0.756912 -2.234219 1.081371 32 6 0 -2.859850 -2.692574 0.088329 33 16 0 -2.359014 -4.338657 -0.357792 34 16 0 -1.404427 -4.007545 -2.222393 35 6 0 0.230397 -3.533162 -1.707802 36 6 0 1.077871 -4.418271 -1.039459 37 9 0 0.658471 -5.655103 -0.744621 38 6 0 2.355188 -4.041561 -0.662938 39 6 0 2.848245 -2.768468 -0.957050 40 6 0 2.005695 -1.887174 -1.635536 41 6 0 0.719961 -2.259502 -1.998861 42 9 0 -0.047816 -1.370079 -2.638698 43 9 0 2.424865 -0.653122 -1.942540 44 9 0 3.118433 -4.928515 -0.013851 45 6 0 -4.146664 -2.229705 -0.194393 46 6 0 -4.558941 -0.972420 0.212125 47 9 0 -5.805102 -0.579144 -0.078739 48 9 0 -5.011435 -3.001578 -0.862909 49 17 0 2.940172 2.616137 4.130021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123023 0.000000 3 C 3.022340 1.777571 0.000000 4 C 4.015198 2.760194 1.393854 0.000000 5 F 4.333567 2.995916 2.369795 1.337738 0.000000 6 C 5.121883 4.056362 2.419536 1.385427 2.341788 7 F 6.182205 5.097901 3.625931 2.342351 2.667570 8 C 5.452223 4.601987 2.824650 2.419891 3.625437 9 S 7.155343 6.375232 4.598771 4.059166 5.102380 10 S 7.437559 7.198637 5.500574 4.936609 5.852396 11 C 7.777120 7.430550 5.832692 4.905347 5.449278 12 C 8.916895 8.341657 6.735042 5.661947 6.061110 13 F 9.676084 8.965379 7.273051 6.276731 6.809201 14 C 9.479030 8.866680 7.395727 6.183581 6.293782 15 C 9.042047 8.594813 7.297669 6.069294 5.977761 16 C 7.914892 7.709741 6.467593 5.361579 5.348525 17 C 7.222805 7.087895 5.688344 4.737744 5.059931 18 F 6.272440 6.474653 5.200177 4.501499 4.918052 19 F 7.713646 7.722451 6.728975 5.692020 5.475476 20 F 10.654819 9.886818 8.417502 7.160525 7.202180 21 C 4.748535 4.067031 2.420590 2.762089 4.099490 22 C 3.534425 2.777407 1.396043 2.388966 3.620969 23 F 3.389342 3.022387 2.371021 3.621132 4.738218 24 F 5.557847 5.114874 3.628122 4.101312 5.438872 25 S 10.193487 9.722994 8.610068 7.321816 6.953000 26 S 9.726462 8.945881 8.050843 6.693163 6.012614 27 C 8.621002 8.058051 7.420998 6.170719 5.321166 28 C 7.343361 6.706647 6.182618 4.980855 4.024648 29 F 6.976422 6.026252 5.339360 4.038515 3.115457 30 C 6.666899 6.282039 6.077142 5.087209 4.045688 31 F 5.514976 5.068028 5.099143 4.284246 3.165761 32 C 7.410281 7.323140 7.236215 6.340705 5.350622 33 S 7.168683 7.415124 7.696883 7.074032 6.095784 34 S 6.382862 7.170121 7.343010 6.924216 6.283555 35 C 4.605424 5.475170 5.753256 5.538383 5.023208 36 C 4.062767 4.974036 5.678709 5.692871 5.118084 37 F 5.109378 5.929379 6.822286 6.820137 6.097768 38 C 2.771004 3.809757 4.738932 5.039859 4.646134 39 C 1.777396 3.025245 3.629707 4.058004 3.994814 40 C 2.768900 3.773672 3.726615 3.822910 3.859150 41 C 4.064730 4.942891 4.861201 4.641519 4.404387 42 F 5.107899 5.870320 5.419424 4.988238 4.860307 43 F 3.011454 3.857086 3.262335 3.401279 3.869635 44 F 3.014902 3.927253 5.258475 5.742415 5.316178 45 C 8.667633 8.567512 8.307887 7.299612 6.368922 46 C 9.201287 8.885064 8.388784 7.229246 6.356886 47 F 10.472860 10.183109 9.605770 8.411443 7.597404 48 F 9.555782 9.644990 9.469689 8.528044 7.617151 49 Cl 6.966963 5.064778 4.080345 3.569848 3.902024 6 7 8 9 10 6 C 0.000000 7 F 1.337771 0.000000 8 C 1.393032 2.367561 0.000000 9 S 2.765505 3.006120 1.775937 0.000000 10 S 3.747432 3.786345 3.028672 2.121065 0.000000 11 C 3.740835 3.205540 3.667833 3.025809 1.778629 12 C 4.423452 3.558820 4.456756 3.512749 2.779794 13 F 4.932506 4.164651 4.707512 3.343069 3.024782 14 C 5.094861 3.993152 5.442589 4.733759 4.070472 15 C 5.212665 4.133781 5.787509 5.458741 4.606995 16 C 4.635197 3.817980 5.192371 5.144527 4.058661 17 C 3.872508 3.348523 4.136740 4.041748 2.761046 18 F 3.900208 3.795179 4.083950 4.369925 2.995772 19 F 5.264124 4.570894 5.970016 6.213211 5.099781 20 F 6.051224 4.862069 6.398555 5.528012 5.116700 21 C 2.389040 3.620106 1.396368 2.766869 3.857756 22 C 2.760019 4.097508 2.419262 4.057249 5.023026 23 F 4.099830 5.437440 3.629085 5.105225 5.997015 24 F 3.622579 4.739191 2.374244 3.011761 3.999994 25 S 6.639527 5.473788 7.392146 7.154419 6.383212 26 S 6.262496 5.038939 7.307076 7.396431 7.171693 27 C 6.060417 5.068141 7.229175 7.691126 7.362931 28 C 5.087019 4.269856 6.352641 7.088562 6.971911 29 F 4.063411 3.176027 5.375207 6.120539 6.341869 30 C 5.503089 4.981306 6.771544 7.754879 7.569742 31 F 4.997402 4.768649 6.281028 7.514724 7.545131 32 C 6.756223 6.249424 7.961094 8.900356 8.474479 33 S 7.735817 7.480983 8.895706 10.034971 9.588795 34 S 7.516599 7.474484 8.441254 9.564359 8.806409 35 C 6.298983 6.519075 7.167548 8.482704 7.950309 36 C 6.693685 7.071252 7.579598 9.069959 8.792569 37 F 7.869641 8.173290 8.825938 10.325985 10.077506 38 C 6.173808 6.783889 6.951873 8.566644 8.507726 39 C 5.111805 5.875327 5.729740 7.343429 7.293032 40 C 4.570787 5.189030 5.160335 6.595831 6.240412 41 C 5.243305 5.548523 5.973633 7.231913 6.620071 42 F 5.245028 5.348655 5.885836 6.863728 5.924525 43 F 3.850335 4.603626 4.151085 5.494896 5.069418 44 F 7.000541 7.687022 7.764936 9.460166 9.594364 45 C 7.503423 6.805378 8.664951 9.376066 8.786680 46 C 7.208803 6.308165 8.347977 8.840463 8.287255 47 F 8.260708 7.268131 9.330273 9.632204 8.945306 48 F 8.751855 8.086500 9.871597 10.563195 9.820701 49 Cl 3.444395 3.686069 3.861420 4.613440 6.478286 11 12 13 14 15 11 C 0.000000 12 C 1.395679 0.000000 13 F 2.369310 1.338713 0.000000 14 C 2.421965 1.384185 2.342609 0.000000 15 C 2.828545 2.421239 3.629019 1.396459 0.000000 16 C 2.421548 2.760535 4.098984 2.389425 1.395394 17 C 1.395061 2.389131 3.620178 2.763210 2.423593 18 F 2.370874 3.621260 4.737542 4.100743 3.629254 19 F 3.628478 4.099435 5.438023 3.622505 2.371441 20 F 3.627466 2.340463 2.666974 1.338008 2.372300 21 C 4.820995 5.745008 5.958354 6.776963 7.053960 22 C 5.773895 6.745652 7.110128 7.630144 7.711047 23 F 6.934671 7.964645 8.280115 8.903204 8.977144 24 F 5.349543 6.271222 6.286796 7.454026 7.866696 25 S 4.605182 4.062580 5.108770 2.770634 1.777365 26 S 5.479471 4.982466 5.940163 3.818760 3.026867 27 C 5.774969 5.702509 6.848176 4.760129 3.643214 28 C 5.588864 5.744235 6.873898 5.085071 4.092547 29 F 5.086541 5.185246 6.169128 4.705311 4.037092 30 C 6.351601 6.744956 7.924458 6.216566 5.143186 31 F 6.586796 7.136270 8.243805 6.836805 5.913423 32 C 7.199101 7.610740 8.860604 6.976827 5.745434 33 S 8.504644 9.093304 10.354606 8.584367 7.350590 34 S 7.945436 8.786908 10.075405 8.497334 7.275643 35 C 7.358990 8.338002 9.537467 8.290119 7.252079 36 C 8.337495 9.321214 10.455345 9.331447 8.367210 37 F 9.531488 10.448146 11.607866 10.347735 9.311591 38 C 8.295277 9.338889 10.363923 9.524530 8.723422 39 C 7.266905 8.386451 9.339699 8.736735 8.073330 40 C 6.109560 7.271654 8.294509 7.609490 6.904522 41 C 6.160222 7.240582 8.400454 7.356319 6.438089 42 F 5.310855 6.385045 7.604349 6.454355 5.480191 43 F 5.196353 6.452169 7.376901 6.995885 6.480633 44 F 9.459332 10.477176 11.447377 10.679728 9.920001 45 C 7.330078 7.565203 8.828313 6.728073 5.415631 46 C 6.690224 6.697852 7.907766 5.708183 4.440221 47 F 7.258292 7.098556 8.265831 5.953698 4.707922 48 F 8.364460 8.615228 9.899796 7.738234 6.378219 49 Cl 6.533376 6.641973 6.638185 7.156767 7.578432 16 17 18 19 20 16 C 0.000000 17 C 1.386653 0.000000 18 F 2.343216 1.337877 0.000000 19 F 1.339213 2.343439 2.667922 0.000000 20 F 3.621772 4.100870 5.438558 4.740897 0.000000 21 C 6.315000 5.181977 4.824782 6.953720 7.770189 22 C 6.870050 5.861283 5.329299 7.288558 8.661699 23 F 8.071827 7.012937 6.344776 8.426076 9.951604 24 F 7.144806 5.892158 5.511956 7.862226 8.413213 25 S 2.769153 4.064643 5.108165 3.011132 3.014378 26 S 3.769735 4.942155 5.865370 3.842446 3.941439 27 C 3.736476 4.876946 5.429863 3.254359 5.280545 28 C 3.855355 4.683787 5.021929 3.408472 5.785831 29 F 3.895201 4.453650 4.895879 3.874658 5.374580 30 C 4.602458 5.287717 5.283916 3.857992 7.041354 31 F 5.227655 5.604864 5.399535 4.615008 7.737737 32 C 5.175209 5.998252 5.906883 4.146799 7.789604 33 S 6.599248 7.244681 6.871316 5.478688 9.479880 34 S 6.221327 6.609043 5.912615 5.037169 9.584643 35 C 6.090446 6.150538 5.296286 5.159920 9.456117 36 C 7.247982 7.228277 6.367271 6.409519 10.472061 37 F 8.264209 8.383316 7.584708 7.328172 11.432369 38 C 7.589678 7.347387 6.436413 6.955919 10.683421 39 C 6.895723 6.437848 5.466519 6.451751 9.938120 40 C 5.656258 5.185813 4.150792 5.199717 8.858440 41 C 5.179613 5.008845 4.039090 4.433164 8.591495 42 F 4.159476 4.048826 3.076874 3.347311 7.716111 43 F 5.218178 4.455941 3.349237 5.039934 8.276220 44 F 8.834440 8.579768 7.696172 8.231612 11.801279 45 C 5.067223 6.133424 6.240972 3.996294 7.407738 46 C 4.411059 5.631970 6.031586 3.576387 6.234228 47 F 4.927824 6.263949 6.791447 4.165792 6.287020 48 F 6.021692 7.113363 7.146346 4.844966 8.388541 49 Cl 7.479865 6.976215 7.278604 8.186497 7.596373 21 22 23 24 25 21 C 0.000000 22 C 1.383078 0.000000 23 F 2.343266 1.340047 0.000000 24 F 1.339550 2.341070 2.668464 0.000000 25 S 8.661359 9.197258 10.476833 9.556066 0.000000 26 S 8.559744 8.880711 10.184256 9.640354 2.122129 27 C 8.312973 8.396414 9.621350 9.481508 3.024400 28 C 7.322491 7.251765 8.440819 8.558702 4.030436 29 F 6.398455 6.383552 7.626932 7.651711 4.353555 30 C 7.533081 7.238896 8.299883 8.791388 5.133817 31 F 6.850953 6.353502 7.321356 8.141747 6.198077 32 C 8.682006 8.367933 9.361997 9.899439 5.453790 33 S 9.389728 8.858819 9.663982 10.588023 7.151335 34 S 8.777831 8.284709 8.962333 9.827374 7.412878 35 C 7.322407 6.688060 7.276224 8.372884 7.754829 36 C 7.556841 6.694611 7.116059 8.623155 8.888333 37 F 8.817280 7.902343 8.282064 9.905637 9.636271 38 C 6.723098 5.707380 5.972468 7.748431 9.457027 39 C 5.417559 4.445769 4.730479 6.393423 9.035309 40 C 5.071066 4.418590 4.950592 6.038373 7.918541 41 C 6.130904 5.634147 6.283647 7.125453 7.218119 42 F 6.240812 6.035763 6.810492 7.159143 6.283757 43 F 4.014707 3.596733 4.193738 4.871399 7.737916 44 F 7.401610 6.231767 6.303795 8.397333 10.626534 45 C 9.521664 9.366921 10.429556 10.697600 4.737659 46 C 9.362050 9.381719 10.546848 10.514163 3.520780 47 F 10.412771 10.536613 11.725776 11.511498 3.361572 48 F 10.688249 10.511535 11.522207 11.832883 5.536775 49 Cl 4.320004 4.410865 5.353249 5.207640 8.700721 26 27 28 29 30 26 S 0.000000 27 C 1.778293 0.000000 28 C 2.761117 1.395476 0.000000 29 F 2.996129 2.370875 1.337178 0.000000 30 C 4.058575 2.421694 1.386698 2.342675 0.000000 31 F 5.099969 3.628492 2.343440 2.668206 1.338580 32 C 4.606138 2.827997 2.423295 3.628354 1.395170 33 S 6.382169 4.604489 4.064710 5.107930 2.769496 34 S 7.184700 5.491820 4.937304 5.851031 3.756074 35 C 7.414933 5.823795 4.906436 5.448172 3.751661 36 C 8.316196 6.714306 5.645010 6.041595 4.411912 37 F 8.926336 7.236159 6.238659 6.768669 4.895615 38 C 8.847188 7.382164 6.174795 6.282350 5.092504 39 C 8.593012 7.303791 6.086533 5.995124 5.237951 40 C 7.721464 6.489279 5.401209 5.390193 4.684510 41 C 7.092417 5.703366 4.770898 5.091943 3.918516 42 F 6.498833 5.237904 4.563313 4.978212 3.973470 43 F 7.756784 6.773172 5.759202 5.550766 5.336307 44 F 9.858269 8.393861 7.137387 7.175068 6.032720 45 C 4.069964 2.421901 2.763659 4.100509 2.389756 46 C 2.779246 1.395659 2.389682 3.621189 2.760876 47 F 3.024136 2.369294 3.620709 4.737520 4.099350 48 F 5.116176 3.627469 4.101417 5.438423 3.622212 49 Cl 7.725751 7.871587 6.893797 5.585175 7.448671 31 32 33 34 35 31 F 0.000000 32 C 2.370353 0.000000 33 S 3.011077 1.777483 0.000000 34 S 3.805105 3.030980 2.120757 0.000000 35 C 3.231335 3.671825 3.029257 1.778339 0.000000 36 C 3.554495 4.444725 3.504738 2.780257 1.395820 37 F 4.127954 4.674287 3.314798 3.025525 2.369303 38 C 3.999283 5.438822 4.733401 4.070351 2.421766 39 C 4.175852 5.803527 5.471760 4.606693 2.828695 40 C 3.890248 5.224357 5.166535 4.058239 2.422021 41 C 3.416083 4.166409 4.061537 2.760189 1.395206 42 F 3.884388 4.134393 4.399616 2.994984 2.371265 43 F 4.665577 6.017641 6.243404 5.098426 3.628419 44 F 4.845311 6.383552 5.519842 5.116845 3.627290 45 C 3.621880 1.396449 2.769489 3.846214 4.811244 46 C 4.099165 2.420985 4.061531 5.008974 5.760319 47 F 5.437771 3.628913 5.107576 5.976214 6.914283 48 F 4.740257 2.372690 3.013015 3.983802 5.336031 49 Cl 6.818258 8.840698 9.828072 10.153909 8.901514 36 37 38 39 40 36 C 0.000000 37 F 1.338872 0.000000 38 C 1.383914 2.342870 0.000000 39 C 2.421336 3.629449 1.396557 0.000000 40 C 2.760909 4.099516 2.389451 1.395318 0.000000 41 C 2.389317 3.620360 2.763040 2.423635 1.386991 42 F 3.621631 4.737911 4.100594 3.629132 2.343209 43 F 4.099549 5.438288 3.622672 2.371735 1.338969 44 F 2.340109 2.667089 1.338112 2.372431 3.621851 45 C 5.727104 5.926670 6.765828 7.056958 6.328171 46 C 6.724136 7.075611 7.615152 7.710977 6.880776 47 F 7.939597 8.245395 8.883691 8.969113 8.071129 48 F 6.254426 6.261232 7.442358 7.863700 7.146955 49 Cl 8.926062 9.868216 8.224330 7.408152 7.375277 41 42 43 44 45 41 C 0.000000 42 F 1.337889 0.000000 43 F 2.343145 2.666986 0.000000 44 F 4.100800 5.438513 4.741293 0.000000 45 C 5.190475 4.849138 6.980446 7.752277 0.000000 46 C 5.866161 5.351222 7.315605 8.639665 1.384195 47 F 7.006206 6.350221 8.438696 9.927271 2.342679 48 F 5.889819 5.518399 7.872700 8.398139 1.338107 49 Cl 8.140294 8.404377 6.915894 8.609601 9.612803 46 47 48 49 46 C 0.000000 47 F 1.338725 0.000000 48 F 2.340498 2.667024 0.000000 49 Cl 9.190448 10.217793 10.941486 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.325703 4.472766 -0.443104 2 16 0 -2.762221 3.506296 1.396085 3 6 0 -3.144087 1.861639 0.840172 4 6 0 -2.309457 0.793376 1.164265 5 9 0 -1.202354 0.996108 1.887289 6 6 0 -2.611633 -0.497266 0.761350 7 9 0 -1.780442 -1.487676 1.104627 8 6 0 -3.754383 -0.769180 0.012535 9 16 0 -4.191206 -2.435080 -0.420955 10 16 0 -3.109262 -2.705504 -2.225169 11 6 0 -1.507769 -3.172913 -1.608510 12 6 0 -1.304553 -4.372376 -0.924470 13 9 0 -2.332776 -5.199889 -0.700565 14 6 0 -0.050666 -4.729187 -0.459260 15 6 0 1.058715 -3.908807 -0.674546 16 6 0 0.857752 -2.714476 -1.367591 17 6 0 -0.400939 -2.350960 -1.821858 18 9 0 -0.537829 -1.187934 -2.468810 19 9 0 1.884963 -1.886409 -1.597019 20 9 0 0.082227 -5.886522 0.198905 21 6 0 -4.589959 0.300823 -0.314195 22 6 0 -4.294207 1.587543 0.097857 23 9 0 -5.129711 2.579817 -0.238372 24 9 0 -5.701905 0.097496 -1.032963 25 16 0 2.682358 -4.400642 -0.144535 26 16 0 2.792550 -3.495992 1.771945 27 6 0 3.269852 -1.836357 1.347540 28 6 0 2.401455 -0.769355 1.581519 29 9 0 1.191161 -0.986016 2.107155 30 6 0 2.769815 0.532059 1.275636 31 9 0 1.898115 1.518515 1.518204 32 6 0 4.015294 0.817370 0.715385 33 16 0 4.513586 2.491761 0.387415 34 16 0 3.731935 2.799781 -1.559828 35 6 0 2.050658 3.255712 -1.202164 36 6 0 1.736193 4.429409 -0.515244 37 9 0 2.713508 5.235375 -0.081824 38 6 0 0.422062 4.781552 -0.261719 39 6 0 -0.636521 3.984483 -0.702688 40 6 0 -0.323105 2.817052 -1.399673 41 6 0 0.994389 2.456168 -1.639914 42 9 0 1.236503 1.320419 -2.304295 43 9 0 -1.297469 2.013798 -1.844913 44 9 0 0.181477 5.912416 0.411935 45 6 0 4.882470 -0.251502 0.479610 46 6 0 4.519942 -1.549011 0.797473 47 9 0 5.390664 -2.537080 0.557165 48 9 0 6.089819 -0.037469 -0.056142 49 17 0 -4.105534 -0.711383 3.857521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513645 0.0489204 0.0306539 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.9314005085 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.7557944388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.92D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999694 -0.000021 0.000144 -0.024727 Ang= -2.83 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81619968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 5216. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3968 2269. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 5216. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2487 2376. Error on total polarization charges = 0.03218 SCF Done: E(RB3LYP) = -6158.91727776 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017675 0.000025854 -0.000036906 2 16 -0.000007963 0.000121404 0.000102939 3 6 -0.000059181 0.000053094 -0.000016308 4 6 -0.000065868 -0.000208363 0.000045227 5 9 0.000069523 0.000088609 -0.000128473 6 6 -0.000035477 -0.000041838 0.000222708 7 9 0.000054452 -0.000075436 -0.000000460 8 6 0.000140984 0.000014280 -0.000035086 9 16 0.000028181 0.000037288 0.000063794 10 16 -0.000089318 0.000111227 -0.000192411 11 6 -0.000027595 -0.000008602 -0.000042077 12 6 0.000019195 -0.000043075 -0.000047389 13 9 0.000024113 -0.000004456 0.000039531 14 6 -0.000036022 0.000032586 -0.000024129 15 6 0.000029256 -0.000016009 -0.000053064 16 6 0.000040478 -0.000018067 -0.000043531 17 6 -0.000029406 0.000062168 0.000150535 18 9 -0.000054123 0.000013767 -0.000031770 19 9 -0.000028701 -0.000016989 0.000018777 20 9 -0.000004252 -0.000008282 0.000043902 21 6 -0.000060407 -0.000092903 -0.000063669 22 6 0.000064853 0.000083275 0.000151605 23 9 0.000010217 -0.000111852 -0.000080163 24 9 -0.000009563 0.000037287 0.000024833 25 16 0.000078119 -0.000053734 -0.000092377 26 16 -0.000005675 -0.000021740 0.000142156 27 6 -0.000021380 -0.000035625 0.000050413 28 6 0.000091066 0.000142526 -0.000059218 29 9 -0.000111324 -0.000007868 0.000010590 30 6 0.000144362 0.000008100 -0.000069854 31 9 -0.000080291 -0.000048142 0.000003872 32 6 -0.000034983 -0.000042875 0.000016293 33 16 -0.000036790 0.000046833 0.000094713 34 16 -0.000029636 0.000017104 -0.000030600 35 6 0.000006966 0.000088277 -0.000027299 36 6 -0.000053576 0.000008127 -0.000038856 37 9 0.000012839 0.000006293 0.000006614 38 6 0.000050506 0.000027953 0.000021945 39 6 -0.000029784 0.000009584 -0.000110074 40 6 -0.000041366 -0.000077817 -0.000034415 41 6 0.000064634 -0.000070892 0.000088774 42 9 -0.000039117 -0.000066216 0.000021990 43 9 0.000028611 -0.000046477 -0.000002940 44 9 0.000004421 0.000013535 0.000001502 45 6 0.000000195 -0.000045241 -0.000038409 46 6 0.000001222 0.000065415 -0.000096265 47 9 -0.000002077 0.000008873 0.000010085 48 9 0.000007535 -0.000008759 -0.000003590 49 17 0.000004476 0.000047798 0.000066535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222708 RMS 0.000064720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332118 RMS 0.000062007 Search for a local minimum. Step number 44 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 DE= 1.03D-05 DEPred=-2.61D-06 R=-3.96D+00 Trust test=-3.96D+00 RLast= 4.02D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 -1 ITU= 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00039 0.00274 0.00456 0.00585 0.00691 Eigenvalues --- 0.00970 0.01111 0.01382 0.01587 0.01714 Eigenvalues --- 0.01758 0.01797 0.02015 0.02037 0.02082 Eigenvalues --- 0.02130 0.02182 0.02230 0.02254 0.02269 Eigenvalues --- 0.02297 0.02318 0.02323 0.02348 0.02354 Eigenvalues --- 0.02368 0.02399 0.02419 0.02436 0.02458 Eigenvalues --- 0.02467 0.02493 0.02519 0.02558 0.02601 Eigenvalues --- 0.02647 0.02710 0.02748 0.02892 0.03083 Eigenvalues --- 0.03262 0.03993 0.04158 0.04896 0.09023 Eigenvalues --- 0.09410 0.11407 0.12169 0.13269 0.14930 Eigenvalues --- 0.16429 0.17156 0.21200 0.21803 0.23780 Eigenvalues --- 0.24186 0.24273 0.24567 0.24754 0.24859 Eigenvalues --- 0.24908 0.24944 0.24981 0.24984 0.24994 Eigenvalues --- 0.24996 0.24998 0.25000 0.25001 0.25004 Eigenvalues --- 0.25014 0.25021 0.25045 0.25048 0.25072 Eigenvalues --- 0.25087 0.25111 0.25175 0.25294 0.25355 Eigenvalues --- 0.25686 0.25944 0.26040 0.26149 0.26531 Eigenvalues --- 0.26936 0.27410 0.27549 0.27738 0.28505 Eigenvalues --- 0.28768 0.29114 0.29427 0.29638 0.29946 Eigenvalues --- 0.30382 0.30468 0.31095 0.32013 0.32483 Eigenvalues --- 0.39649 0.43456 0.43559 0.44069 0.44649 Eigenvalues --- 0.44739 0.45171 0.45440 0.46461 0.46830 Eigenvalues --- 0.47147 0.48088 0.48331 0.48610 0.48866 Eigenvalues --- 0.49369 0.49528 0.49891 0.50169 0.50490 Eigenvalues --- 0.50895 0.51175 0.52087 0.52925 0.53292 Eigenvalues --- 0.54010 0.54036 0.54595 0.54987 0.55496 Eigenvalues --- 0.55784 0.56471 0.56517 0.56865 0.56937 Eigenvalues --- 0.57009 0.58065 0.58486 0.59270 0.59915 Eigenvalues --- 0.63378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.96844190D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.12990 0.58884 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.28126 0.00000 Iteration 1 RMS(Cart)= 0.04914155 RMS(Int)= 0.00052819 Iteration 2 RMS(Cart)= 0.00091677 RMS(Int)= 0.00003727 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01193 0.00014 0.00009 0.01029 0.01038 4.02231 R2 3.35879 0.00009 0.00025 0.00539 0.00564 3.36443 R3 3.35912 -0.00010 -0.00031 0.00150 0.00117 3.36029 R4 2.63400 -0.00011 -0.00023 -0.00535 -0.00559 2.62842 R5 2.63814 -0.00003 0.00004 0.00384 0.00388 2.64202 R6 2.52796 -0.00016 -0.00026 -0.00123 -0.00148 2.52647 R7 2.61808 -0.00003 0.00022 0.00280 0.00301 2.62108 R8 2.52802 -0.00007 -0.00011 0.00444 0.00433 2.53235 R9 2.63245 0.00017 0.00032 -0.00172 -0.00140 2.63105 R10 6.50896 0.00007 0.01191 -0.05076 -0.03885 6.47012 R11 3.35604 0.00016 0.00033 0.00424 0.00455 3.36059 R12 2.63875 0.00001 0.00017 0.00110 0.00127 2.64002 R13 4.00823 0.00022 0.00138 0.01247 0.01385 4.02208 R14 3.36112 0.00002 -0.00006 -0.00061 -0.00067 3.36046 R15 2.63745 -0.00004 -0.00006 -0.00039 -0.00047 2.63698 R16 2.63628 -0.00003 0.00001 -0.00024 -0.00023 2.63606 R17 2.52980 0.00001 -0.00002 0.00050 0.00049 2.53029 R18 2.61573 0.00002 -0.00001 0.00082 0.00079 2.61652 R19 2.63893 0.00002 -0.00003 -0.00078 -0.00082 2.63811 R20 2.52847 0.00002 -0.00000 -0.00279 -0.00279 2.52568 R21 2.63691 -0.00008 -0.00017 -0.00238 -0.00255 2.63436 R22 3.35873 -0.00005 -0.00007 0.00144 0.00137 3.36010 R23 2.62039 -0.00008 -0.00001 0.00067 0.00067 2.62107 R24 2.53075 0.00002 -0.00016 -0.00141 -0.00157 2.52917 R25 2.52822 -0.00002 -0.00000 0.00155 0.00155 2.52977 R26 2.61364 0.00003 -0.00013 -0.00061 -0.00074 2.61290 R27 2.53138 0.00001 -0.00004 -0.00161 -0.00165 2.52973 R28 2.53232 0.00006 0.00001 -0.00249 -0.00248 2.52984 R29 4.01024 0.00004 0.00040 0.00978 0.01018 4.02042 R30 3.36049 -0.00003 0.00011 0.00626 0.00638 3.36687 R31 2.63707 -0.00004 0.00002 0.00108 0.00112 2.63819 R32 2.63741 0.00002 0.00004 -0.00146 -0.00144 2.63597 R33 2.52690 -0.00007 -0.00008 -0.00197 -0.00205 2.52485 R34 2.62048 0.00007 0.00016 0.00054 0.00074 2.62122 R35 2.52955 -0.00006 -0.00005 0.00120 0.00115 2.53070 R36 2.63649 0.00002 0.00013 0.00019 0.00034 2.63683 R37 3.35896 -0.00005 -0.00025 0.00018 -0.00006 3.35890 R38 2.63891 0.00001 -0.00004 -0.00138 -0.00143 2.63747 R39 4.00765 0.00001 0.00105 0.00580 0.00685 4.01450 R40 3.36057 0.00004 0.00009 -0.00068 -0.00059 3.35999 R41 2.63772 0.00000 -0.00007 -0.00134 -0.00141 2.63631 R42 2.63656 -0.00016 -0.00006 -0.00072 -0.00079 2.63577 R43 2.53010 -0.00001 -0.00009 0.00097 0.00089 2.53099 R44 2.61522 0.00009 0.00019 0.00109 0.00127 2.61649 R45 2.63911 -0.00001 -0.00010 -0.00277 -0.00287 2.63624 R46 2.52867 -0.00001 -0.00006 -0.00243 -0.00249 2.52617 R47 2.63677 -0.00008 -0.00004 -0.00008 -0.00010 2.63666 R48 2.62103 -0.00004 -0.00012 0.00045 0.00034 2.62138 R49 2.53029 -0.00003 -0.00013 -0.00350 -0.00363 2.52666 R50 2.52824 -0.00003 -0.00007 0.00184 0.00177 2.53001 R51 2.61575 0.00004 -0.00002 0.00321 0.00315 2.61890 R52 2.52866 0.00000 -0.00002 -0.00216 -0.00219 2.52647 R53 2.52982 0.00000 -0.00003 -0.00399 -0.00402 2.52580 A1 1.76896 0.00023 0.00028 -0.00527 -0.00490 1.76406 A2 1.76648 0.00009 -0.00021 0.00781 0.00766 1.77414 A3 2.10337 -0.00007 0.00010 -0.00649 -0.00642 2.09694 A4 2.12343 -0.00002 -0.00048 0.00169 0.00121 2.12464 A5 2.05609 0.00009 0.00040 0.00502 0.00541 2.06150 A6 2.10027 0.00003 0.00035 0.00557 0.00588 2.10615 A7 2.11268 -0.00002 -0.00014 -0.00343 -0.00360 2.10909 A8 2.07017 -0.00001 -0.00021 -0.00197 -0.00222 2.06794 A9 2.07094 -0.00008 -0.00043 -0.00423 -0.00475 2.06619 A10 2.11425 0.00001 -0.00014 0.00140 0.00119 2.11544 A11 1.46167 0.00011 0.00640 -0.03225 -0.02586 1.43581 A12 2.09800 0.00007 0.00057 0.00280 0.00327 2.10127 A13 1.56359 -0.00004 -0.00694 0.06184 0.05483 1.61843 A14 1.68632 -0.00002 0.00217 -0.01006 -0.00789 1.67844 A15 2.11307 0.00003 0.00014 -0.00645 -0.00634 2.10673 A16 2.05679 -0.00005 0.00004 0.00035 0.00040 2.05719 A17 2.11122 0.00002 -0.00020 0.00567 0.00547 2.11669 A18 1.77395 0.00033 0.00073 0.00714 0.00796 1.78190 A19 1.77000 0.00017 -0.00153 0.00197 0.00034 1.77034 A20 2.12571 0.00004 -0.00103 0.00459 0.00353 2.12924 A21 2.10194 -0.00002 0.00101 -0.00480 -0.00377 2.09817 A22 2.05532 -0.00002 0.00005 0.00023 0.00029 2.05561 A23 2.09599 0.00000 -0.00000 0.00039 0.00038 2.09636 A24 2.11549 -0.00001 0.00002 0.00091 0.00094 2.11643 A25 2.07169 0.00001 -0.00003 -0.00133 -0.00137 2.07032 A26 2.11343 -0.00003 -0.00021 -0.00342 -0.00364 2.10979 A27 2.06947 0.00002 0.00007 0.00122 0.00124 2.07072 A28 2.10027 0.00000 0.00014 0.00229 0.00238 2.10264 A29 2.05441 0.00004 0.00032 0.00438 0.00471 2.05912 A30 2.11435 0.00000 -0.00036 0.00346 0.00301 2.11736 A31 2.11357 -0.00004 0.00004 -0.00749 -0.00741 2.10616 A32 2.11509 -0.00004 -0.00020 -0.00230 -0.00250 2.11259 A33 2.09885 -0.00002 -0.00016 0.00092 0.00074 2.09959 A34 2.06920 0.00006 0.00036 0.00129 0.00163 2.07083 A35 2.11253 0.00007 0.00003 0.00020 0.00020 2.11273 A36 2.10013 0.00001 0.00016 -0.00149 -0.00138 2.09875 A37 2.07052 -0.00007 -0.00018 0.00122 0.00099 2.07151 A38 2.11206 0.00001 0.00007 0.00045 0.00052 2.11258 A39 2.10129 -0.00005 -0.00029 -0.00320 -0.00349 2.09779 A40 2.06983 0.00004 0.00022 0.00275 0.00297 2.07280 A41 2.11442 -0.00004 -0.00022 -0.00374 -0.00401 2.11041 A42 2.09635 -0.00007 -0.00027 -0.00163 -0.00194 2.09441 A43 2.07238 0.00010 0.00048 0.00524 0.00568 2.07806 A44 1.77090 0.00012 0.00017 -0.00402 -0.00390 1.76700 A45 1.76833 0.00006 -0.00072 -0.00977 -0.01057 1.75777 A46 2.10198 -0.00009 0.00058 0.00290 0.00358 2.10556 A47 2.12541 0.00004 -0.00075 -0.00716 -0.00800 2.11741 A48 2.05562 0.00005 0.00017 0.00426 0.00443 2.06005 A49 2.10049 -0.00008 0.00003 0.00017 0.00016 2.10065 A50 2.11215 -0.00002 -0.00014 -0.00372 -0.00390 2.10825 A51 2.07055 0.00010 0.00011 0.00357 0.00364 2.07419 A52 2.06992 0.00008 0.00022 0.00200 0.00221 2.07213 A53 2.11488 -0.00003 -0.00005 -0.00004 -0.00008 2.11481 A54 2.09833 -0.00005 -0.00017 -0.00196 -0.00213 2.09620 A55 2.11413 -0.00003 -0.00006 -0.00145 -0.00147 2.11266 A56 2.05514 0.00004 0.00009 0.00353 0.00359 2.05873 A57 2.11273 -0.00002 0.00008 -0.00307 -0.00314 2.10958 A58 1.77513 0.00007 -0.00135 0.00366 0.00233 1.77745 A59 1.77320 0.00014 -0.00089 -0.00714 -0.00791 1.76529 A60 2.12651 0.00013 -0.00034 -0.00215 -0.00254 2.12397 A61 2.10102 -0.00008 0.00041 0.00012 0.00057 2.10159 A62 2.05524 -0.00004 -0.00003 0.00226 0.00221 2.05745 A63 2.09559 0.00002 0.00016 0.00020 0.00036 2.09595 A64 2.11536 -0.00001 -0.00004 0.00107 0.00102 2.11639 A65 2.07221 -0.00001 -0.00011 -0.00129 -0.00140 2.07081 A66 2.11379 -0.00000 -0.00003 -0.00433 -0.00436 2.10943 A67 2.06917 0.00002 -0.00003 0.00344 0.00341 2.07258 A68 2.10020 -0.00002 0.00007 0.00089 0.00096 2.10116 A69 2.11468 0.00003 -0.00051 0.00130 0.00076 2.11544 A70 2.11329 0.00002 0.00044 -0.00557 -0.00512 2.10817 A71 2.05442 -0.00005 0.00007 0.00465 0.00471 2.05913 A72 2.11482 0.00003 -0.00009 -0.00138 -0.00148 2.11334 A73 2.09968 -0.00006 -0.00011 -0.00055 -0.00066 2.09902 A74 2.06866 0.00003 0.00020 0.00191 0.00212 2.07077 A75 2.11260 0.00007 0.00014 -0.00235 -0.00224 2.11037 A76 2.10051 -0.00013 -0.00044 -0.00033 -0.00077 2.09974 A77 2.07008 0.00006 0.00030 0.00268 0.00299 2.07307 A78 2.11306 -0.00002 -0.00001 -0.00286 -0.00284 2.11022 A79 2.10073 -0.00000 -0.00002 0.00299 0.00294 2.10366 A80 2.06939 0.00003 0.00003 -0.00016 -0.00015 2.06924 A81 2.11541 -0.00002 -0.00006 -0.00114 -0.00120 2.11420 A82 2.09597 -0.00000 -0.00002 0.00094 0.00087 2.09684 A83 2.07177 0.00003 0.00009 0.00032 0.00035 2.07212 D1 -1.43104 0.00001 -0.00349 -0.00041 -0.00389 -1.43494 D2 -1.61880 0.00010 -0.00161 0.01232 0.01072 -1.60808 D3 1.56651 0.00009 -0.00173 0.00151 -0.00016 1.56635 D4 1.97002 0.00001 -0.00051 0.00048 0.00004 1.97007 D5 -1.19820 0.00002 0.00031 0.01071 0.01102 -1.18718 D6 -0.01182 -0.00002 -0.00081 0.01440 0.01354 0.00172 D7 3.11705 0.00001 -0.00094 0.02953 0.02854 -3.13760 D8 -3.12779 -0.00002 -0.00159 0.00460 0.00300 -3.12478 D9 0.00107 0.00000 -0.00172 0.01973 0.01801 0.01909 D10 -3.12653 -0.00004 0.00044 -0.01920 -0.01878 3.13788 D11 0.02501 0.00005 0.00201 -0.00410 -0.00214 0.02288 D12 -0.01087 -0.00003 0.00124 -0.00941 -0.00819 -0.01906 D13 3.14067 0.00006 0.00281 0.00570 0.00846 -3.13406 D14 -3.13582 -0.00003 -0.00097 -0.03872 -0.03963 3.10774 D15 0.00693 0.00004 0.00104 -0.01611 -0.01505 -0.00812 D16 -1.63320 0.00001 -0.00533 0.01505 0.00978 -1.62342 D17 -0.00674 -0.00000 -0.00109 -0.02380 -0.02489 -0.03163 D18 3.13601 0.00007 0.00092 -0.00118 -0.00031 3.13570 D19 1.49587 0.00003 -0.00545 0.02998 0.02453 1.52040 D20 -3.07761 -0.00006 0.00057 0.00826 0.00883 -3.06879 D21 -0.00510 -0.00006 0.00017 0.00155 0.00174 -0.00337 D22 0.06516 0.00001 0.00262 0.03123 0.03390 0.09906 D23 3.13766 0.00001 0.00222 0.02452 0.02681 -3.11871 D24 -1.56484 0.00005 0.00935 -0.03541 -0.02608 -1.59092 D25 1.50767 0.00006 0.00895 -0.04212 -0.03317 1.47450 D26 -1.52257 -0.00012 -0.00857 0.00400 -0.00453 -1.52711 D27 1.69026 -0.00012 -0.00817 0.01115 0.00302 1.69328 D28 -0.00468 0.00002 -0.00065 0.00873 0.00809 0.00340 D29 3.14101 0.00001 -0.00050 0.00969 0.00918 -3.13300 D30 3.06790 0.00003 -0.00104 0.00153 0.00046 3.06836 D31 -0.06959 0.00002 -0.00088 0.00248 0.00156 -0.06803 D32 1.46696 -0.00007 -0.00250 0.02727 0.02473 1.49168 D33 1.15395 0.00004 0.00855 -0.05743 -0.04896 1.10500 D34 -2.01007 0.00004 0.01049 -0.05680 -0.04637 -2.05644 D35 -0.01547 -0.00004 -0.00054 -0.00580 -0.00633 -0.02180 D36 3.13228 -0.00004 0.00029 0.00050 0.00082 3.13310 D37 -3.13520 -0.00003 -0.00245 -0.00635 -0.00880 3.13918 D38 0.01254 -0.00004 -0.00162 -0.00005 -0.00165 0.01089 D39 -3.12121 0.00002 -0.00082 -0.00025 -0.00107 -3.12229 D40 0.02453 -0.00002 -0.00144 0.01764 0.01618 0.04072 D41 -0.00117 0.00001 0.00103 0.00041 0.00145 0.00028 D42 -3.13860 -0.00002 0.00041 0.01831 0.01870 -3.11990 D43 -0.01536 0.00003 0.00106 -0.00194 -0.00090 -0.01626 D44 3.13274 -0.00000 -0.00004 -0.01592 -0.01598 3.11676 D45 3.13230 0.00003 0.00188 0.00427 0.00614 3.13844 D46 -0.00279 -0.00000 0.00078 -0.00971 -0.00893 -0.01172 D47 0.00626 0.00000 0.00014 0.00349 0.00364 0.00990 D48 -3.09132 0.00001 0.00012 -0.00522 -0.00514 -3.09646 D49 3.14123 0.00004 0.00126 0.01771 0.01899 -3.12297 D50 0.04365 0.00004 0.00124 0.00901 0.01021 0.05386 D51 0.00510 -0.00003 -0.00072 -0.00316 -0.00388 0.00122 D52 3.13620 -0.00000 -0.00073 -0.01300 -0.01374 3.12246 D53 3.10270 -0.00003 -0.00071 0.00583 0.00511 3.10782 D54 -0.04938 -0.00001 -0.00072 -0.00401 -0.00475 -0.05413 D55 -1.63003 0.00015 0.00147 0.05698 0.05837 -1.57166 D56 1.55706 0.00016 0.00145 0.04767 0.04905 1.60611 D57 -0.00767 0.00002 0.00013 0.00126 0.00137 -0.00631 D58 3.12984 0.00005 0.00074 -0.01635 -0.01563 3.11420 D59 -3.13894 -0.00001 0.00014 0.01094 0.01107 -3.12787 D60 -0.00144 0.00003 0.00075 -0.00667 -0.00593 -0.00736 D61 0.01288 0.00002 -0.00007 -0.00480 -0.00489 0.00800 D62 -3.13852 -0.00007 -0.00162 -0.01974 -0.02142 3.12325 D63 -3.13274 0.00003 -0.00022 -0.00575 -0.00598 -3.13871 D64 -0.00096 -0.00006 -0.00177 -0.02069 -0.02251 -0.02347 D65 -1.44219 -0.00002 -0.00531 0.02498 0.01949 -1.42270 D66 1.99197 0.00004 0.00105 -0.03532 -0.03430 1.95767 D67 -1.17028 -0.00000 0.00108 -0.03493 -0.03388 -1.20415 D68 -0.01963 -0.00001 -0.00167 0.00918 0.00750 -0.01213 D69 3.12290 -0.00011 -0.00198 -0.00651 -0.00848 3.11442 D70 -3.14137 0.00002 -0.00169 0.00894 0.00723 -3.13414 D71 0.00116 -0.00007 -0.00200 -0.00675 -0.00874 -0.00759 D72 -3.13415 0.00012 0.00141 0.00597 0.00738 -3.12676 D73 0.01707 0.00004 0.00046 -0.00904 -0.00858 0.00848 D74 -0.01268 0.00008 0.00145 0.00634 0.00779 -0.00489 D75 3.13853 0.00000 0.00050 -0.00868 -0.00817 3.13035 D76 3.13982 0.00009 0.00083 0.00173 0.00256 -3.14080 D77 0.00829 -0.00000 0.00125 0.00151 0.00276 0.01105 D78 -0.00085 -0.00000 0.00053 -0.01369 -0.01318 -0.01403 D79 -3.13238 -0.00009 0.00095 -0.01391 -0.01298 3.13783 D80 -3.09590 0.00010 -0.00254 0.02577 0.02325 -3.07265 D81 -0.00615 0.00006 0.00010 0.00422 0.00432 -0.00184 D82 0.05592 0.00001 -0.00211 0.02552 0.02342 0.07935 D83 -3.13752 -0.00003 0.00054 0.00397 0.00449 -3.13302 D84 -1.52841 -0.00006 -0.00691 0.01341 0.00650 -1.52191 D85 1.66674 -0.00003 -0.00964 0.03547 0.02578 1.69252 D86 -0.00536 -0.00006 -0.00066 -0.00464 -0.00529 -0.01065 D87 3.14138 -0.00001 -0.00035 0.00237 0.00204 -3.13977 D88 3.08443 -0.00009 0.00198 -0.02612 -0.02413 3.06030 D89 -0.05201 -0.00004 0.00229 -0.01910 -0.01681 -0.06882 D90 1.46486 0.00005 -0.00048 0.01677 0.01648 1.48134 D91 1.13306 0.00005 0.00724 0.00636 0.01366 1.14672 D92 -2.04013 0.00003 0.00873 0.01544 0.02418 -2.01595 D93 -0.02339 -0.00002 0.00035 0.00202 0.00234 -0.02105 D94 3.12427 -0.00002 0.00053 0.00451 0.00500 3.12927 D95 -3.13418 0.00000 -0.00112 -0.00679 -0.00790 3.14110 D96 0.01348 0.00000 -0.00093 -0.00431 -0.00525 0.00823 D97 -3.11127 0.00002 -0.00051 0.00234 0.00185 -3.10942 D98 0.02947 0.00001 0.00006 -0.00322 -0.00314 0.02634 D99 -0.00001 0.00000 0.00092 0.01097 0.01190 0.01189 D100 3.14073 -0.00000 0.00149 0.00542 0.00691 -3.13554 D101 -0.01735 0.00000 0.00030 -0.00516 -0.00486 -0.02221 D102 3.13110 -0.00001 0.00013 -0.00618 -0.00604 3.12506 D103 3.13023 -0.00000 0.00048 -0.00271 -0.00225 3.12798 D104 -0.00450 -0.00001 0.00031 -0.00373 -0.00343 -0.00793 D105 -3.09215 -0.00002 0.00025 -0.00229 -0.00203 -3.09419 D106 0.00715 -0.00001 0.00037 0.00793 0.00831 0.01546 D107 0.04246 -0.00001 0.00042 -0.00124 -0.00083 0.04163 D108 -3.14142 0.00000 0.00054 0.00897 0.00952 -3.13190 D109 3.10565 0.00002 -0.00029 0.00910 0.00876 3.11440 D110 -0.04351 0.00003 -0.00061 0.00638 0.00575 -0.03776 D111 0.00631 0.00001 -0.00039 -0.00129 -0.00169 0.00461 D112 3.14034 0.00002 -0.00070 -0.00401 -0.00470 3.13563 D113 -0.00993 -0.00001 -0.00027 -0.00830 -0.00856 -0.01849 D114 3.13250 -0.00000 -0.00083 -0.00283 -0.00364 3.12885 D115 3.13910 -0.00001 0.00005 -0.00562 -0.00559 3.13351 D116 -0.00166 -0.00001 -0.00052 -0.00015 -0.00067 -0.00234 D117 0.01504 -0.00002 -0.00014 -0.00069 -0.00083 0.01421 D118 -3.13604 0.00006 0.00080 0.01412 0.01492 -3.12112 D119 -3.13161 -0.00006 -0.00044 -0.00758 -0.00800 -3.13961 D120 0.00050 0.00001 0.00050 0.00724 0.00774 0.00824 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.189729 0.001800 NO RMS Displacement 0.049163 0.001200 NO Predicted change in Energy=-1.539936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.540863 -2.321965 -0.538823 2 16 0 4.254076 -1.447085 1.380271 3 6 0 3.731948 0.197562 0.950758 4 6 0 2.434949 0.614310 1.231316 5 9 0 1.567270 -0.210470 1.826558 6 6 0 2.010998 1.892281 0.898345 7 9 0 0.739642 2.228904 1.155455 8 6 0 2.869384 2.799723 0.283365 9 16 0 2.347345 4.469078 -0.037958 10 16 0 1.417511 4.286569 -1.943781 11 6 0 -0.229200 3.794746 -1.486924 12 6 0 -1.067442 4.622589 -0.739089 13 9 0 -0.632228 5.817787 -0.320840 14 6 0 -2.350729 4.228285 -0.400242 15 6 0 -2.853852 2.993683 -0.814384 16 6 0 -2.021169 2.167514 -1.567669 17 6 0 -0.731392 2.558931 -1.894874 18 9 0 0.038569 1.715322 -2.593157 19 9 0 -2.448414 0.964796 -1.970401 20 9 0 -3.098607 5.050471 0.342054 21 6 0 4.175793 2.383901 0.014837 22 6 0 4.600944 1.110476 0.345687 23 9 0 5.855108 0.746506 0.051057 24 9 0 5.043094 3.221928 -0.566157 25 16 0 -4.522675 2.504462 -0.443851 26 16 0 -4.262176 1.525272 1.426885 27 6 0 -3.710385 -0.080238 0.886323 28 6 0 -2.404970 -0.506039 1.138498 29 9 0 -1.545866 0.292644 1.778175 30 6 0 -1.981523 -1.767705 0.747458 31 9 0 -0.720618 -2.133818 1.011093 32 6 0 -2.839543 -2.642980 0.080605 33 16 0 -2.327734 -4.295676 -0.326806 34 16 0 -1.383088 -4.008256 -2.207772 35 6 0 0.255006 -3.537604 -1.701291 36 6 0 1.098485 -4.424616 -1.031975 37 9 0 0.673670 -5.659132 -0.733085 38 6 0 2.377796 -4.053248 -0.654445 39 6 0 2.873115 -2.784550 -0.956424 40 6 0 2.034020 -1.898054 -1.632297 41 6 0 0.744260 -2.263511 -1.988961 42 9 0 -0.026326 -1.371256 -2.623410 43 9 0 2.459619 -0.668116 -1.938595 44 9 0 3.136605 -4.936896 0.001595 45 6 0 -4.140968 -2.211509 -0.180313 46 6 0 -4.569225 -0.956718 0.223064 47 9 0 -5.831753 -0.597275 -0.028557 48 9 0 -5.006672 -3.009082 -0.814245 49 17 0 3.007787 2.558462 4.105412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.128517 0.000000 3 C 3.036645 1.778192 0.000000 4 C 4.023677 2.753318 1.390899 0.000000 5 F 4.346918 2.991207 2.370516 1.336952 0.000000 6 C 5.121088 4.051546 2.415883 1.387017 2.340948 7 F 6.166869 5.090647 3.622450 2.342378 2.661934 8 C 5.449910 4.599560 2.821466 2.421440 3.624666 9 S 7.154065 6.375577 4.597883 4.059307 5.097362 10 S 7.443249 7.209037 5.518600 4.960031 5.870369 11 C 7.814510 7.469764 5.879857 4.960010 5.499838 12 C 8.928607 8.345729 6.743188 5.675873 6.073113 13 F 9.646966 8.918975 7.228411 6.236420 6.766756 14 C 9.508892 8.888392 7.420976 6.214943 6.325496 15 C 9.111195 8.663694 7.369314 6.149612 6.065270 16 C 8.017120 7.818848 6.581910 5.486688 5.482014 17 C 7.311545 7.185376 5.796127 4.855958 5.177111 18 F 6.386754 6.599958 5.338911 4.645585 5.057616 19 F 7.855076 7.871947 6.878859 5.849878 5.650121 20 F 10.653181 9.867020 8.401055 7.147766 7.186908 21 C 4.752366 4.067800 2.419302 2.764383 4.100912 22 C 3.545084 2.780612 1.398097 2.392082 3.625059 23 F 3.389795 3.023567 2.370360 3.620494 4.738540 24 F 5.566662 5.119650 3.628625 4.102804 5.439466 25 S 10.268941 9.796607 8.683636 7.401851 7.043652 26 S 9.806057 9.020179 8.117607 6.761626 6.095489 27 C 8.668303 8.095980 7.447795 6.194073 5.362336 28 C 7.372624 6.729555 6.179973 4.968763 4.042212 29 F 7.018043 6.068304 5.343124 4.031055 3.153899 30 C 6.671075 6.275822 6.045441 5.041164 4.022856 31 F 5.488244 5.035422 5.026363 4.190263 3.098174 32 C 7.413308 7.310180 7.211820 6.305104 5.327800 33 S 7.149694 7.372164 7.651216 7.015615 6.041270 34 S 6.381392 7.156205 7.336812 6.911790 6.277229 35 C 4.604095 5.464326 5.750996 5.530888 5.023701 36 C 4.063781 4.964109 5.677226 5.683256 5.113707 37 F 5.111713 5.918354 6.818303 6.805663 6.085902 38 C 2.773007 3.801655 4.741286 5.034427 4.645350 39 C 1.780382 3.025890 3.642517 4.065765 4.009502 40 C 2.767607 3.769295 3.734533 3.830535 3.876786 41 C 4.064543 4.933263 4.860567 4.637938 4.410273 42 F 5.109655 5.861489 5.418532 4.985906 4.867153 43 F 3.004356 3.852498 3.273619 3.419585 3.896421 44 F 3.016929 3.915133 5.255283 5.728911 5.303999 45 C 8.689933 8.573012 8.310581 7.295247 6.373043 46 C 9.243272 8.912364 8.412572 7.248665 6.386286 47 F 10.527398 10.219145 9.646513 8.449472 7.637841 48 F 9.576190 9.644542 9.474243 8.525902 7.617268 49 Cl 6.909255 5.002403 4.006258 3.516860 3.864615 6 7 8 9 10 6 C 0.000000 7 F 1.340061 0.000000 8 C 1.392292 2.371112 0.000000 9 S 2.762186 3.004550 1.778348 0.000000 10 S 3.763312 3.781369 3.046117 2.128394 0.000000 11 C 3.785151 3.220665 3.704757 3.031965 1.778276 12 C 4.428607 3.547475 4.457225 3.489402 2.781939 13 F 4.886988 4.116012 4.662088 3.282818 3.029851 14 C 5.115457 3.996012 5.455061 4.718171 4.072535 15 C 5.273831 4.168736 5.830790 5.461876 4.603438 16 C 4.734485 3.878306 5.267212 5.169248 4.056646 17 C 3.970793 3.402553 4.215245 4.071293 2.757700 18 F 4.014022 3.848033 4.178973 4.409384 2.989061 19 F 5.382963 4.640329 6.060148 6.246090 5.097084 20 F 6.032552 4.832703 6.378576 5.490066 5.118975 21 C 2.389271 3.623833 1.397040 2.773801 3.881295 22 C 2.761245 4.100763 2.419864 4.062770 5.046135 23 F 4.099742 5.439227 3.631007 5.115649 6.016950 24 F 3.620267 4.740225 2.371700 3.016859 4.021959 25 S 6.698144 5.506877 7.433610 7.156930 6.380557 26 S 6.306089 5.058356 7.334236 7.382245 7.158562 27 C 6.051876 5.020689 7.207711 7.631951 7.305738 28 C 5.030943 4.167588 6.283161 6.979995 6.861552 29 F 3.998026 3.059482 5.292856 5.991496 6.211762 30 C 5.418347 4.852225 6.678927 7.632394 7.446504 31 F 4.866612 4.602885 6.144715 7.356028 7.384053 32 C 6.690668 6.140125 7.890245 8.803365 8.380889 33 S 7.656136 7.360438 8.816294 9.937843 9.502442 34 S 7.482254 7.397260 8.404633 9.512593 8.758834 35 C 6.270987 6.453564 7.136914 8.441062 7.913780 36 C 6.667984 7.013056 7.553626 9.035791 8.764583 37 F 7.840526 8.111230 8.798099 10.289073 10.046693 38 C 6.155893 6.739787 6.934288 8.544649 8.493355 39 C 5.104524 5.843498 5.720244 7.330425 7.286589 40 C 4.557557 5.145752 5.141664 6.571185 6.223076 41 C 5.216491 5.483537 5.942723 7.190553 6.584745 42 F 5.215757 5.275195 5.850773 6.813838 5.878567 43 F 3.847743 4.574297 4.138952 5.478667 5.063094 44 F 6.979170 7.643658 7.746358 9.439112 9.581862 45 C 7.473372 6.732155 8.629744 9.313899 8.731067 46 C 7.202231 6.261119 8.333510 8.794677 8.247926 47 F 8.280446 7.250684 9.345945 9.621106 8.948288 48 F 8.729491 8.020994 9.847802 10.516989 9.786343 49 Cl 3.423838 3.735684 3.832154 4.610223 6.489073 11 12 13 14 15 11 C 0.000000 12 C 1.395431 0.000000 13 F 2.369573 1.338971 0.000000 14 C 2.422750 1.384601 2.342236 0.000000 15 C 2.825387 2.418732 3.626950 1.396026 0.000000 16 C 2.421891 2.761074 4.099784 2.391291 1.394043 17 C 1.394941 2.389027 3.620436 2.764583 2.421013 18 F 2.370540 3.621191 4.737469 4.102756 3.628269 19 F 3.628675 4.099105 5.437932 3.622886 2.370050 20 F 3.627051 2.340424 2.666689 1.336530 2.372262 21 C 4.863100 5.750795 5.917881 6.794817 7.104601 22 C 5.821861 6.755907 7.070299 7.655254 7.776004 23 F 6.976816 7.973083 8.242677 8.925370 9.035751 24 F 5.382659 6.271395 6.245634 7.463839 7.904143 25 S 4.602908 4.063528 5.111637 2.773232 1.778089 26 S 5.468610 4.948853 5.886999 3.781310 3.027028 27 C 5.724199 5.634154 6.761582 4.697583 3.615943 28 C 5.488494 5.622912 6.727782 4.978402 4.032778 29 F 4.965803 5.031295 5.980619 4.569745 3.965830 30 C 6.245315 6.624290 7.778274 6.115997 5.086367 31 F 6.452089 6.988022 8.062870 6.717551 5.845881 32 C 7.121472 7.523346 8.753170 6.905392 5.707293 33 S 8.438285 9.016306 10.254605 8.524309 7.324568 34 S 7.920728 8.760602 10.033715 8.487880 7.289159 35 C 7.351447 8.322467 9.498220 8.294072 7.287614 36 C 8.338324 9.307466 10.411911 9.336426 8.408298 37 F 9.526766 10.428101 11.558329 10.344988 9.344583 38 C 8.311466 9.335254 10.325157 9.539778 8.778096 39 C 7.293349 8.392909 9.310832 8.762291 8.136726 40 C 6.127910 7.275691 8.268193 7.633874 6.963432 41 C 6.156473 7.229303 8.365688 7.365216 6.477974 42 F 5.293424 6.368733 7.573063 6.457568 5.506376 43 F 5.229809 6.470744 7.365025 7.034254 6.550237 44 F 9.475543 10.469306 11.400494 10.689848 9.972236 45 C 7.285895 7.514232 8.763595 6.687621 5.399328 46 C 6.658550 6.657093 7.854279 5.674019 4.429952 47 F 7.266725 7.102852 8.262779 5.961687 4.730793 48 F 8.340792 8.588689 9.863712 7.720422 6.377133 49 Cl 6.578808 6.658627 6.592770 7.197425 7.665027 16 17 18 19 20 16 C 0.000000 17 C 1.387009 0.000000 18 F 2.344914 1.338699 0.000000 19 F 1.338381 2.344171 2.671366 0.000000 20 F 3.622065 4.100649 5.438800 4.739508 0.000000 21 C 6.399491 5.268595 4.936117 7.059402 7.754648 22 C 6.973568 5.962545 5.460578 7.421519 8.649085 23 F 8.165493 7.103064 6.462399 8.548826 9.938703 24 F 7.212393 5.962360 5.605699 7.949166 8.393790 25 S 2.762976 4.059835 5.103646 3.000581 3.021221 26 S 3.794990 4.956710 5.890099 3.891712 3.867529 27 C 3.732013 4.855375 5.420837 3.293257 5.195640 28 C 3.823419 4.625608 4.983028 3.439548 5.655993 29 F 3.864677 4.392119 4.862405 3.913848 5.206761 30 C 4.565888 5.221544 5.231821 3.882178 6.920964 31 F 5.181014 5.519661 5.327556 4.634220 7.597134 32 C 5.150476 5.950353 5.867481 4.168412 7.702250 33 S 6.588365 7.210602 6.846009 5.512580 9.401706 34 S 6.241556 6.606857 5.910074 5.091415 9.565832 35 C 6.143876 6.178851 5.332495 5.258565 9.443358 36 C 7.312687 7.270693 6.423359 6.519731 10.453746 37 F 8.319560 8.417868 7.631893 7.426626 11.405331 38 C 7.673510 7.411250 6.519738 7.085535 10.670600 39 C 6.989319 6.513520 5.564386 6.588203 9.936552 40 C 5.742611 5.251778 4.238109 5.329394 8.861373 41 C 5.240141 5.044041 4.085850 4.540427 8.584614 42 F 4.197247 4.058849 3.087409 3.427837 7.711774 43 F 5.315623 4.538535 3.459872 5.172640 8.294424 44 F 8.918400 8.645543 7.783480 8.361290 11.778848 45 C 5.059067 6.109176 6.221764 4.019710 7.354980 46 C 4.411366 5.619111 6.025169 3.605738 6.185725 47 F 4.953129 6.281597 6.810724 4.202120 6.285258 48 F 6.023124 7.102714 7.137154 4.865499 8.362662 49 Cl 7.591251 7.070000 7.375498 8.320181 7.593486 21 22 23 24 25 21 C 0.000000 22 C 1.382688 0.000000 23 F 2.345735 1.338734 0.000000 24 F 1.338676 2.342047 2.677318 0.000000 25 S 8.711388 9.263207 10.537254 9.593417 0.000000 26 S 8.598282 8.938454 10.240060 9.666380 2.127517 27 C 8.308025 8.413577 9.637419 9.467702 3.018253 28 C 7.274669 7.233568 8.424980 8.501602 4.006447 29 F 6.341931 6.364287 7.613366 7.582281 4.323301 30 C 7.462245 7.195430 8.259480 8.715920 5.111564 31 F 6.736256 6.267953 7.242797 8.024469 6.171397 32 C 8.630689 8.337839 9.332012 9.846391 5.440970 33 S 9.328951 8.813927 9.619007 10.530943 7.146562 34 S 8.757900 8.278298 8.949947 9.811538 7.442038 35 C 7.306291 6.684456 7.265361 8.360956 7.804740 36 C 7.544637 6.693461 7.109074 8.616644 8.941781 37 F 8.804239 7.900305 8.276133 9.899139 9.681422 38 C 6.716965 5.710227 5.968842 7.748535 9.521787 39 C 5.417859 4.455571 4.730292 6.398351 9.106816 40 C 5.063140 4.421852 4.942479 6.033688 7.986540 41 C 6.114660 5.631020 6.272372 7.112973 7.270595 42 F 6.222488 6.032095 6.799188 7.143434 6.323672 43 F 4.009484 3.600918 4.182012 4.867276 7.813574 44 F 7.394197 6.231645 6.300299 8.397824 10.688162 45 C 9.503915 9.366606 10.427125 10.677926 4.738728 46 C 9.363676 9.401081 10.563961 10.510976 3.525154 47 F 10.442235 10.578169 11.764133 11.538528 3.392187 48 F 10.681259 10.517723 11.525253 11.827291 5.547126 49 Cl 4.257642 4.332476 5.275246 5.138698 8.798100 26 27 28 29 30 26 S 0.000000 27 C 1.781669 0.000000 28 C 2.767419 1.396069 0.000000 29 F 3.003518 2.370566 1.336092 0.000000 30 C 4.062844 2.419875 1.387090 2.344614 0.000000 31 F 5.109252 3.629251 2.345834 2.675289 1.339188 32 C 4.605506 2.824039 2.423738 3.629495 1.395349 33 S 6.379729 4.599275 4.063795 5.108322 2.768491 34 S 7.219405 5.515348 4.950483 5.866175 3.756538 35 C 7.471488 5.862888 4.932571 5.479108 3.759119 36 C 8.377580 6.758603 5.686861 6.094430 4.439820 37 F 8.980184 7.277807 6.287703 6.830549 4.938143 38 C 8.918580 7.431334 6.218697 6.340311 5.117881 39 C 8.669897 7.351972 6.118700 6.039416 5.244492 40 C 7.792295 6.530398 5.414762 5.407963 4.669562 41 C 7.147538 5.733917 4.773610 5.096069 3.894060 42 F 6.537369 5.249499 4.534147 4.944847 3.916977 43 F 7.830705 6.811366 5.758384 5.548094 5.305442 44 F 9.926380 8.441039 7.185686 7.240846 6.065914 45 C 4.069559 2.421865 2.767956 4.103781 2.391846 46 C 2.775561 1.394896 2.392724 3.622151 2.762044 47 F 3.014480 2.367390 3.621213 4.735512 4.098339 48 F 5.112465 3.626350 4.104544 5.440516 3.623736 49 Cl 7.816288 7.903108 6.891421 5.593364 7.408427 31 32 33 34 35 31 F 0.000000 32 C 2.369577 0.000000 33 S 3.007728 1.777452 0.000000 34 S 3.783315 3.036759 2.124382 0.000000 35 C 3.206163 3.681268 3.022321 1.778029 0.000000 36 C 3.568055 4.463196 3.500409 2.777419 1.395073 37 F 4.173012 4.701268 3.321520 3.021646 2.369299 38 C 4.007293 5.454336 4.723149 4.069287 2.422398 39 C 4.148433 5.807748 5.452408 4.602021 2.824255 40 C 3.825066 5.219250 5.145658 4.057185 2.420285 41 C 3.341109 4.155809 4.040990 2.760004 1.394789 42 F 3.777982 4.104043 4.372997 2.994549 2.371185 43 F 4.578520 6.004862 6.218987 5.098567 3.626375 44 F 4.873859 6.401768 5.511625 5.115789 3.627871 45 C 3.622745 1.395691 2.766411 3.865849 4.836992 46 C 4.101015 2.419829 4.058975 5.037094 5.799769 47 F 5.437420 3.626314 5.103457 6.014515 6.963635 48 F 4.740064 2.373023 3.011583 4.008819 5.362037 49 Cl 6.744873 8.800304 9.751490 10.112263 8.857631 36 37 38 39 40 36 C 0.000000 37 F 1.339340 0.000000 38 C 1.384587 2.342882 0.000000 39 C 2.417610 3.626384 1.395037 0.000000 40 C 2.760276 4.099371 2.391492 1.395263 0.000000 41 C 2.389910 3.621111 2.766321 2.422733 1.387173 42 F 3.622274 4.738059 4.104840 3.630840 2.346241 43 F 4.097064 5.436276 3.621443 2.369584 1.337049 44 F 2.341929 2.669724 1.336792 2.370616 3.622134 45 C 5.751090 5.947470 6.790515 7.080119 6.351141 46 C 6.761980 7.107380 7.656345 7.753747 6.923245 47 F 7.980200 8.272804 8.929289 9.023295 8.132306 48 F 6.270892 6.268623 7.459638 7.884268 7.174604 49 Cl 8.877024 9.817739 8.171159 7.361257 7.330080 41 42 43 44 45 41 C 0.000000 42 F 1.338823 0.000000 43 F 2.343134 2.672695 0.000000 44 F 4.102756 5.441376 4.737628 0.000000 45 C 5.209546 4.858500 7.002954 7.773281 0.000000 46 C 5.902024 5.377005 7.359395 8.675867 1.385863 47 F 7.061408 6.405880 8.508826 9.963165 2.342549 48 F 5.916845 5.546115 7.905048 8.408033 1.336950 49 Cl 8.094218 8.362151 6.873232 8.546245 9.603373 46 47 48 49 46 C 0.000000 47 F 1.336597 0.000000 48 F 2.340847 2.667372 0.000000 49 Cl 9.210876 10.256016 10.928501 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.311710 3.837689 -0.457358 2 16 0 -3.510068 2.797913 1.389289 3 6 0 -3.505367 1.103579 0.849681 4 6 0 -2.445183 0.267249 1.183088 5 9 0 -1.420743 0.722104 1.911833 6 6 0 -2.424435 -1.055368 0.765869 7 9 0 -1.360348 -1.806285 1.081476 8 6 0 -3.464783 -1.589933 0.010627 9 16 0 -3.478660 -3.314349 -0.423787 10 16 0 -2.358406 -3.327409 -2.233462 11 6 0 -0.693832 -3.433410 -1.616839 12 6 0 -0.243493 -4.536026 -0.889749 13 9 0 -1.078557 -5.545925 -0.614768 14 6 0 1.058936 -4.607159 -0.425271 15 6 0 1.970232 -3.582681 -0.687707 16 6 0 1.525120 -2.483124 -1.419966 17 6 0 0.216373 -2.407874 -1.873081 18 9 0 -0.169417 -1.315945 -2.544625 19 9 0 2.353586 -1.464500 -1.679416 20 9 0 1.426527 -5.674423 0.290367 21 6 0 -4.535300 -0.752144 -0.311589 22 6 0 -4.558435 0.566715 0.103021 23 9 0 -5.593876 1.340128 -0.246121 24 9 0 -5.565034 -1.220508 -1.027367 25 16 0 3.663211 -3.692948 -0.155478 26 16 0 3.550398 -2.802610 1.773485 27 6 0 3.599746 -1.074216 1.343877 28 6 0 2.482610 -0.260201 1.539824 29 9 0 1.354244 -0.771193 2.040643 30 6 0 2.527677 1.092562 1.236476 31 9 0 1.432150 1.834986 1.441535 32 6 0 3.682305 1.677808 0.715591 33 16 0 3.771504 3.429143 0.425410 34 16 0 2.972741 3.587114 -1.536736 35 6 0 1.229174 3.649458 -1.193987 36 6 0 0.654771 4.720144 -0.508480 37 9 0 1.422771 5.725266 -0.068321 38 6 0 -0.706378 4.766389 -0.259045 39 6 0 -1.551474 3.752398 -0.710445 40 6 0 -0.980394 2.684050 -1.402731 41 6 0 0.386660 2.627488 -1.631233 42 9 0 0.887325 1.573593 -2.287806 43 9 0 -1.746937 1.683968 -1.849884 44 9 0 -1.200823 5.806942 0.419030 45 6 0 4.794711 0.860312 0.510155 46 6 0 4.755182 -0.488330 0.826730 47 9 0 5.853213 -1.225759 0.634330 48 9 0 5.928376 1.367727 0.015414 49 17 0 -3.890164 -1.558259 3.818967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512946 0.0490161 0.0306457 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9783.8347612050 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9783.6590921168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.73D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993285 0.000564 0.002253 -0.115670 Ang= 13.29 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81901875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 5217. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 5223 5150. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 5217. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 2627 2612. Error on total polarization charges = 0.03225 SCF Done: E(RB3LYP) = -6158.91686999 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001392957 0.000559522 0.001167147 2 16 0.001021763 -0.000332543 -0.000307547 3 6 0.001987149 -0.001574757 -0.000458899 4 6 -0.001733106 0.002487127 -0.001278353 5 9 0.000337048 -0.000373686 -0.000099435 6 6 -0.001823805 -0.001660645 -0.000883811 7 9 0.002162784 0.000525315 0.000716509 8 6 -0.001610345 0.000683583 0.000360923 9 16 0.000556165 -0.000897006 -0.001362871 10 16 0.000701830 0.000321909 0.001847577 11 6 0.000294699 -0.000446272 -0.000282195 12 6 -0.000597835 0.000457343 0.000486941 13 9 -0.000008496 0.000128398 -0.000354238 14 6 0.001994212 -0.000952003 -0.000218099 15 6 -0.002263558 -0.000242201 0.000431688 16 6 0.001453932 0.000435674 -0.000183551 17 6 0.000450437 -0.000740742 0.000819137 18 9 -0.000569153 0.000255105 -0.000378045 19 9 -0.000056825 -0.000442762 -0.000585222 20 9 -0.000806978 0.000639601 -0.000138763 21 6 -0.000139457 0.000413903 0.000591326 22 6 -0.002644352 -0.000900924 -0.000006193 23 9 0.000975148 0.000366085 0.000158685 24 9 0.000755148 0.000200614 -0.000726577 25 16 0.000239552 0.000192732 0.001121227 26 16 0.000801208 -0.000714708 -0.001452490 27 6 -0.000550003 0.001748389 0.000718622 28 6 -0.001092478 -0.001048931 0.000229370 29 9 0.000489938 0.000222933 -0.000176309 30 6 0.000448131 0.000603661 -0.000186799 31 9 -0.000641763 0.000251736 0.000328423 32 6 0.000335478 -0.000917989 -0.000083309 33 16 -0.000046273 -0.000019911 -0.001064231 34 16 -0.000371124 -0.000029375 0.000992525 35 6 -0.000602280 0.000180733 -0.000089309 36 6 0.000650393 -0.000803674 0.000552620 37 9 -0.000017874 0.000211286 -0.000112122 38 6 -0.001197700 0.000300007 -0.000852959 39 6 0.001965225 0.001641548 0.000415844 40 6 -0.001199738 -0.001306176 0.000170101 41 6 0.000663266 -0.000085068 -0.000738990 42 9 0.000596210 -0.000158300 0.000404490 43 9 0.000232159 0.001480787 -0.000356461 44 9 0.000274458 -0.000670803 0.000148072 45 6 -0.000072385 0.001898016 0.000973798 46 6 0.001405001 -0.002047749 0.000525338 47 9 -0.001144705 0.000542591 -0.000854331 48 9 -0.000297455 -0.000528503 -0.000324026 49 17 0.000089312 0.000146130 0.000394773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644352 RMS 0.000908070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002591063 RMS 0.000578817 Search for a local minimum. Step number 45 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 DE= 4.08D-04 DEPred=-1.54D-05 R=-2.65D+01 Trust test=-2.65D+01 RLast= 1.97D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 1 ITU= -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00033 0.00284 0.00422 0.00693 0.00796 Eigenvalues --- 0.00879 0.01347 0.01448 0.01640 0.01703 Eigenvalues --- 0.01789 0.01838 0.01940 0.02055 0.02109 Eigenvalues --- 0.02134 0.02192 0.02229 0.02234 0.02276 Eigenvalues --- 0.02311 0.02318 0.02336 0.02352 0.02366 Eigenvalues --- 0.02367 0.02413 0.02414 0.02444 0.02459 Eigenvalues --- 0.02486 0.02515 0.02530 0.02566 0.02605 Eigenvalues --- 0.02635 0.02690 0.02721 0.02824 0.03052 Eigenvalues --- 0.03075 0.04033 0.04143 0.04540 0.08981 Eigenvalues --- 0.10020 0.10874 0.12336 0.13056 0.16192 Eigenvalues --- 0.17009 0.17322 0.21112 0.22589 0.23644 Eigenvalues --- 0.24053 0.24229 0.24584 0.24760 0.24835 Eigenvalues --- 0.24900 0.24945 0.24972 0.24984 0.24996 Eigenvalues --- 0.24997 0.24998 0.25000 0.25002 0.25008 Eigenvalues --- 0.25011 0.25026 0.25039 0.25041 0.25075 Eigenvalues --- 0.25086 0.25127 0.25238 0.25254 0.25349 Eigenvalues --- 0.25660 0.25796 0.25983 0.26213 0.26335 Eigenvalues --- 0.26800 0.27222 0.27387 0.28255 0.28451 Eigenvalues --- 0.28661 0.29265 0.29294 0.29635 0.29943 Eigenvalues --- 0.30132 0.30425 0.30800 0.31788 0.32173 Eigenvalues --- 0.35377 0.43292 0.43432 0.44082 0.44642 Eigenvalues --- 0.44717 0.44825 0.45309 0.45549 0.46774 Eigenvalues --- 0.47082 0.48087 0.48254 0.48742 0.48766 Eigenvalues --- 0.49292 0.49474 0.49864 0.50072 0.50502 Eigenvalues --- 0.50886 0.51093 0.51785 0.52761 0.53474 Eigenvalues --- 0.53944 0.54036 0.54734 0.55121 0.55451 Eigenvalues --- 0.55755 0.56473 0.56515 0.56872 0.56976 Eigenvalues --- 0.57023 0.58086 0.58566 0.59218 0.59702 Eigenvalues --- 0.60285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.56033044D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24797 0.00000 0.75203 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04176855 RMS(Int)= 0.00035499 Iteration 2 RMS(Cart)= 0.00061430 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02231 -0.00157 -0.00771 0.00000 -0.00771 4.01460 R2 3.36443 -0.00090 -0.00399 0.00000 -0.00399 3.36044 R3 3.36029 -0.00039 -0.00109 0.00000 -0.00109 3.35920 R4 2.62842 0.00152 0.00400 0.00000 0.00400 2.63242 R5 2.64202 -0.00114 -0.00288 0.00000 -0.00288 2.63914 R6 2.52647 -0.00003 0.00089 0.00000 0.00089 2.52737 R7 2.62108 -0.00091 -0.00207 0.00000 -0.00206 2.61902 R8 2.53235 -0.00178 -0.00336 0.00000 -0.00336 2.52898 R9 2.63105 -0.00031 0.00128 0.00000 0.00128 2.63233 R10 6.47012 0.00042 0.03917 0.00000 0.03917 6.50928 R11 3.36059 -0.00145 -0.00313 0.00000 -0.00313 3.35746 R12 2.64002 -0.00011 -0.00080 0.00000 -0.00080 2.63922 R13 4.02208 -0.00182 -0.00923 0.00000 -0.00923 4.01286 R14 3.36046 0.00016 0.00046 0.00000 0.00047 3.36092 R15 2.63698 0.00027 0.00032 0.00000 0.00032 2.63730 R16 2.63606 0.00020 0.00016 0.00000 0.00016 2.63622 R17 2.53029 -0.00000 -0.00038 0.00000 -0.00038 2.52991 R18 2.61652 -0.00023 -0.00059 0.00000 -0.00059 2.61593 R19 2.63811 0.00032 0.00058 0.00000 0.00058 2.63869 R20 2.52568 0.00076 0.00209 0.00000 0.00209 2.52776 R21 2.63436 0.00123 0.00177 0.00000 0.00177 2.63613 R22 3.36010 -0.00009 -0.00108 0.00000 -0.00108 3.35902 R23 2.62107 -0.00017 -0.00052 0.00000 -0.00052 2.62054 R24 2.52917 0.00059 0.00105 0.00000 0.00105 2.53022 R25 2.52977 -0.00029 -0.00118 0.00000 -0.00118 2.52859 R26 2.61290 -0.00021 0.00046 0.00000 0.00046 2.61336 R27 2.52973 0.00093 0.00119 0.00000 0.00119 2.53092 R28 2.52984 0.00078 0.00184 0.00000 0.00184 2.53168 R29 4.02042 -0.00081 -0.00739 0.00000 -0.00739 4.01303 R30 3.36687 -0.00133 -0.00472 0.00000 -0.00472 3.36215 R31 2.63819 -0.00045 -0.00084 0.00000 -0.00085 2.63734 R32 2.63597 0.00042 0.00111 0.00000 0.00111 2.63709 R33 2.52485 0.00036 0.00145 0.00000 0.00145 2.52630 R34 2.62122 -0.00060 -0.00042 0.00000 -0.00043 2.62079 R35 2.53070 -0.00061 -0.00092 0.00000 -0.00092 2.52978 R36 2.63683 0.00001 -0.00017 0.00000 -0.00017 2.63665 R37 3.35890 -0.00002 -0.00014 0.00000 -0.00015 3.35875 R38 2.63747 0.00029 0.00105 0.00000 0.00105 2.63853 R39 4.01450 -0.00042 -0.00426 0.00000 -0.00426 4.01024 R40 3.35999 0.00046 0.00051 0.00000 0.00051 3.36049 R41 2.63631 0.00033 0.00101 0.00000 0.00101 2.63731 R42 2.63577 0.00045 0.00052 0.00000 0.00052 2.63629 R43 2.53099 -0.00021 -0.00074 0.00000 -0.00074 2.53025 R44 2.61649 -0.00017 -0.00077 0.00000 -0.00077 2.61572 R45 2.63624 0.00100 0.00207 0.00000 0.00207 2.63831 R46 2.52617 0.00067 0.00182 0.00000 0.00182 2.52799 R47 2.63666 0.00021 0.00002 0.00000 0.00002 2.63668 R48 2.62138 -0.00039 -0.00038 0.00000 -0.00038 2.62100 R49 2.52666 0.00152 0.00262 0.00000 0.00262 2.52927 R50 2.53001 -0.00064 -0.00139 0.00000 -0.00139 2.52862 R51 2.61890 -0.00085 -0.00238 0.00000 -0.00237 2.61653 R52 2.52647 0.00066 0.00162 0.00000 0.00162 2.52809 R53 2.52580 0.00139 0.00299 0.00000 0.00299 2.52879 A1 1.76406 0.00088 0.00401 0.00000 0.00399 1.76805 A2 1.77414 -0.00232 -0.00579 0.00000 -0.00580 1.76834 A3 2.09694 0.00100 0.00488 0.00000 0.00489 2.10183 A4 2.12464 -0.00016 -0.00128 0.00000 -0.00128 2.12335 A5 2.06150 -0.00084 -0.00373 0.00000 -0.00373 2.05777 A6 2.10615 -0.00084 -0.00418 0.00000 -0.00417 2.10198 A7 2.10909 0.00043 0.00258 0.00000 0.00259 2.11168 A8 2.06794 0.00041 0.00154 0.00000 0.00155 2.06949 A9 2.06619 0.00084 0.00323 0.00000 0.00324 2.06943 A10 2.11544 -0.00020 -0.00100 0.00000 -0.00099 2.11445 A11 1.43581 0.00007 0.02499 0.00000 0.02499 1.46080 A12 2.10127 -0.00062 -0.00202 0.00000 -0.00200 2.09927 A13 1.61843 -0.00045 -0.04727 0.00000 -0.04725 1.57118 A14 1.67844 -0.00015 0.00779 0.00000 0.00778 1.68622 A15 2.10673 0.00073 0.00489 0.00000 0.00490 2.11163 A16 2.05719 0.00013 -0.00028 0.00000 -0.00028 2.05691 A17 2.11669 -0.00086 -0.00428 0.00000 -0.00428 2.11241 A18 1.78190 -0.00145 -0.00544 0.00000 -0.00546 1.77644 A19 1.77034 0.00148 -0.00143 0.00000 -0.00140 1.76894 A20 2.12924 -0.00002 -0.00348 0.00000 -0.00347 2.12576 A21 2.09817 0.00016 0.00365 0.00000 0.00365 2.10181 A22 2.05561 -0.00015 -0.00018 0.00000 -0.00018 2.05544 A23 2.09636 -0.00012 -0.00027 0.00000 -0.00027 2.09609 A24 2.11643 -0.00008 -0.00069 0.00000 -0.00069 2.11573 A25 2.07032 0.00021 0.00101 0.00000 0.00101 2.07133 A26 2.10979 0.00074 0.00255 0.00000 0.00255 2.11234 A27 2.07072 -0.00014 -0.00086 0.00000 -0.00085 2.06986 A28 2.10264 -0.00060 -0.00167 0.00000 -0.00167 2.10098 A29 2.05912 -0.00095 -0.00325 0.00000 -0.00325 2.05587 A30 2.11736 -0.00015 -0.00257 0.00000 -0.00255 2.11481 A31 2.10616 0.00109 0.00558 0.00000 0.00557 2.11173 A32 2.11259 0.00027 0.00169 0.00000 0.00170 2.11428 A33 2.09959 0.00023 -0.00068 0.00000 -0.00068 2.09891 A34 2.07083 -0.00049 -0.00091 0.00000 -0.00091 2.06992 A35 2.11273 0.00017 -0.00012 0.00000 -0.00011 2.11262 A36 2.09875 0.00026 0.00116 0.00000 0.00117 2.09993 A37 2.07151 -0.00041 -0.00091 0.00000 -0.00090 2.07062 A38 2.11258 -0.00017 -0.00033 0.00000 -0.00032 2.11226 A39 2.09779 0.00055 0.00239 0.00000 0.00239 2.10019 A40 2.07280 -0.00038 -0.00206 0.00000 -0.00206 2.07073 A41 2.11041 0.00065 0.00282 0.00000 0.00283 2.11324 A42 2.09441 0.00023 0.00125 0.00000 0.00125 2.09566 A43 2.07806 -0.00087 -0.00388 0.00000 -0.00388 2.07418 A44 1.76700 0.00113 0.00304 0.00000 0.00305 1.77006 A45 1.75777 -0.00036 0.00738 0.00000 0.00740 1.76516 A46 2.10556 -0.00048 -0.00230 0.00000 -0.00232 2.10324 A47 2.11741 0.00100 0.00545 0.00000 0.00548 2.12289 A48 2.06005 -0.00051 -0.00316 0.00000 -0.00316 2.05688 A49 2.10065 -0.00001 -0.00010 0.00000 -0.00009 2.10055 A50 2.10825 0.00052 0.00281 0.00000 0.00282 2.11107 A51 2.07419 -0.00050 -0.00264 0.00000 -0.00263 2.07156 A52 2.07213 -0.00039 -0.00149 0.00000 -0.00149 2.07065 A53 2.11481 0.00012 0.00001 0.00000 0.00001 2.11481 A54 2.09620 0.00027 0.00148 0.00000 0.00148 2.09768 A55 2.11266 0.00042 0.00107 0.00000 0.00106 2.11372 A56 2.05873 -0.00062 -0.00261 0.00000 -0.00260 2.05613 A57 2.10958 0.00023 0.00240 0.00000 0.00244 2.11202 A58 1.77745 -0.00124 -0.00281 0.00000 -0.00282 1.77464 A59 1.76529 0.00259 0.00525 0.00000 0.00522 1.77051 A60 2.12397 0.00032 0.00163 0.00000 0.00164 2.12561 A61 2.10159 0.00015 -0.00008 0.00000 -0.00009 2.10149 A62 2.05745 -0.00048 -0.00169 0.00000 -0.00169 2.05576 A63 2.09595 -0.00003 -0.00015 0.00000 -0.00014 2.09581 A64 2.11639 -0.00019 -0.00080 0.00000 -0.00080 2.11559 A65 2.07081 0.00023 0.00096 0.00000 0.00096 2.07177 A66 2.10943 0.00067 0.00323 0.00000 0.00323 2.11266 A67 2.07258 -0.00064 -0.00258 0.00000 -0.00258 2.07000 A68 2.10116 -0.00003 -0.00065 0.00000 -0.00065 2.10051 A69 2.11544 -0.00001 -0.00094 0.00000 -0.00094 2.11451 A70 2.10817 0.00073 0.00416 0.00000 0.00416 2.11233 A71 2.05913 -0.00072 -0.00347 0.00000 -0.00347 2.05566 A72 2.11334 0.00004 0.00105 0.00000 0.00105 2.11439 A73 2.09902 0.00028 0.00039 0.00000 0.00039 2.09941 A74 2.07077 -0.00032 -0.00142 0.00000 -0.00142 2.06935 A75 2.11037 0.00069 0.00179 0.00000 0.00180 2.11216 A76 2.09974 0.00010 0.00024 0.00000 0.00024 2.09998 A77 2.07307 -0.00079 -0.00203 0.00000 -0.00203 2.07104 A78 2.11022 0.00045 0.00212 0.00000 0.00211 2.11233 A79 2.10366 -0.00046 -0.00223 0.00000 -0.00223 2.10144 A80 2.06924 0.00001 0.00015 0.00000 0.00016 2.06940 A81 2.11420 0.00004 0.00083 0.00000 0.00083 2.11504 A82 2.09684 0.00009 -0.00066 0.00000 -0.00066 2.09619 A83 2.07212 -0.00012 -0.00018 0.00000 -0.00017 2.07195 D1 -1.43494 0.00058 -0.00016 0.00000 -0.00017 -1.43510 D2 -1.60808 -0.00004 -0.00934 0.00000 -0.00934 -1.61742 D3 1.56635 0.00018 -0.00131 0.00000 -0.00132 1.56503 D4 1.97007 0.00019 0.00007 0.00000 0.00006 1.97013 D5 -1.18718 -0.00006 -0.00758 0.00000 -0.00759 -1.19476 D6 0.00172 -0.00014 -0.01086 0.00000 -0.01085 -0.00913 D7 -3.13760 -0.00056 -0.02234 0.00000 -0.02233 3.12325 D8 -3.12478 0.00009 -0.00350 0.00000 -0.00350 -3.12829 D9 0.01909 -0.00034 -0.01499 0.00000 -0.01499 0.00410 D10 3.13788 0.00045 0.01464 0.00000 0.01464 -3.13067 D11 0.02288 -0.00001 0.00331 0.00000 0.00332 0.02620 D12 -0.01906 0.00023 0.00725 0.00000 0.00725 -0.01180 D13 -3.13406 -0.00024 -0.00408 0.00000 -0.00407 -3.13813 D14 3.10774 0.00091 0.02898 0.00000 0.02897 3.13670 D15 -0.00812 0.00020 0.01219 0.00000 0.01219 0.00407 D16 -1.62342 0.00031 -0.01198 0.00000 -0.01200 -1.63542 D17 -0.03163 0.00050 0.01770 0.00000 0.01770 -0.01393 D18 3.13570 -0.00021 0.00091 0.00000 0.00092 3.13662 D19 1.52040 -0.00010 -0.02326 0.00000 -0.02327 1.49713 D20 -3.06879 0.00014 -0.00617 0.00000 -0.00617 -3.07495 D21 -0.00337 0.00005 -0.00120 0.00000 -0.00121 -0.00457 D22 0.09906 -0.00061 -0.02330 0.00000 -0.02331 0.07575 D23 -3.11871 -0.00070 -0.01834 0.00000 -0.01835 -3.13706 D24 -1.59092 0.00012 0.02768 0.00000 0.02768 -1.56324 D25 1.47450 0.00003 0.03264 0.00000 0.03264 1.50714 D26 -1.52711 -0.00039 -0.00410 0.00000 -0.00411 -1.53122 D27 1.69328 -0.00034 -0.00941 0.00000 -0.00942 1.68386 D28 0.00340 -0.00015 -0.00653 0.00000 -0.00653 -0.00313 D29 -3.13300 -0.00014 -0.00733 0.00000 -0.00732 -3.14032 D30 3.06836 -0.00017 -0.00116 0.00000 -0.00115 3.06721 D31 -0.06803 -0.00016 -0.00195 0.00000 -0.00194 -0.06997 D32 1.49168 -0.00089 -0.02086 0.00000 -0.02084 1.47084 D33 1.10500 0.00027 0.04393 0.00000 0.04395 1.14894 D34 -2.05644 -0.00016 0.04342 0.00000 0.04344 -2.01301 D35 -0.02180 -0.00001 0.00417 0.00000 0.00417 -0.01763 D36 3.13310 -0.00040 -0.00061 0.00000 -0.00062 3.13249 D37 3.13918 0.00040 0.00463 0.00000 0.00463 -3.13938 D38 0.01089 0.00001 -0.00016 0.00000 -0.00016 0.01073 D39 -3.12229 0.00056 0.00034 0.00000 0.00034 -3.12194 D40 0.04072 -0.00013 -0.01329 0.00000 -0.01328 0.02743 D41 0.00028 0.00015 -0.00019 0.00000 -0.00019 0.00010 D42 -3.11990 -0.00054 -0.01382 0.00000 -0.01381 -3.13371 D43 -0.01626 -0.00017 0.00156 0.00000 0.00156 -0.01470 D44 3.11676 0.00052 0.01203 0.00000 0.01203 3.12879 D45 3.13844 -0.00055 -0.00315 0.00000 -0.00315 3.13529 D46 -0.01172 0.00014 0.00732 0.00000 0.00732 -0.00440 D47 0.00990 0.00014 -0.00257 0.00000 -0.00257 0.00733 D48 -3.09646 0.00044 0.00416 0.00000 0.00417 -3.09229 D49 -3.12297 -0.00056 -0.01322 0.00000 -0.01323 -3.13620 D50 0.05386 -0.00027 -0.00649 0.00000 -0.00649 0.04737 D51 0.00122 0.00002 0.00226 0.00000 0.00226 0.00348 D52 3.12246 0.00036 0.00970 0.00000 0.00970 3.13216 D53 3.10782 -0.00030 -0.00464 0.00000 -0.00465 3.10317 D54 -0.05413 0.00004 0.00280 0.00000 0.00280 -0.05134 D55 -1.57166 -0.00072 -0.04262 0.00000 -0.04260 -1.61426 D56 1.60611 -0.00038 -0.03548 0.00000 -0.03546 1.57065 D57 -0.00631 -0.00017 -0.00091 0.00000 -0.00090 -0.00721 D58 3.11420 0.00051 0.01252 0.00000 0.01252 3.12673 D59 -3.12787 -0.00051 -0.00823 0.00000 -0.00823 -3.13610 D60 -0.00736 0.00017 0.00520 0.00000 0.00520 -0.00216 D61 0.00800 0.00002 0.00352 0.00000 0.00352 0.01152 D62 3.12325 0.00050 0.01477 0.00000 0.01478 3.13803 D63 -3.13871 0.00002 0.00431 0.00000 0.00431 -3.13440 D64 -0.02347 0.00049 0.01556 0.00000 0.01557 -0.00790 D65 -1.42270 0.00017 -0.01905 0.00000 -0.01901 -1.44171 D66 1.95767 0.00019 0.02695 0.00000 0.02696 1.98463 D67 -1.20415 0.00056 0.02654 0.00000 0.02655 -1.17760 D68 -0.01213 0.00018 -0.00713 0.00000 -0.00713 -0.01926 D69 3.11442 0.00075 0.00453 0.00000 0.00453 3.11896 D70 -3.13414 -0.00020 -0.00684 0.00000 -0.00683 -3.14097 D71 -0.00759 0.00037 0.00483 0.00000 0.00483 -0.00276 D72 -3.12676 -0.00067 -0.00417 0.00000 -0.00417 -3.13093 D73 0.00848 0.00003 0.00699 0.00000 0.00699 0.01547 D74 -0.00489 -0.00031 -0.00456 0.00000 -0.00456 -0.00945 D75 3.13035 0.00039 0.00659 0.00000 0.00659 3.13695 D76 -3.14080 -0.00021 -0.00112 0.00000 -0.00113 3.14126 D77 0.01105 -0.00009 -0.00106 0.00000 -0.00106 0.00999 D78 -0.01403 0.00036 0.01037 0.00000 0.01037 -0.00366 D79 3.13783 0.00047 0.01043 0.00000 0.01043 -3.13493 D80 -3.07265 -0.00069 -0.01942 0.00000 -0.01943 -3.09208 D81 -0.00184 -0.00024 -0.00303 0.00000 -0.00303 -0.00486 D82 0.07935 -0.00057 -0.01934 0.00000 -0.01935 0.06000 D83 -3.13302 -0.00012 -0.00295 0.00000 -0.00295 -3.13597 D84 -1.52191 -0.00014 -0.01114 0.00000 -0.01114 -1.53305 D85 1.69252 -0.00057 -0.02787 0.00000 -0.02786 1.66466 D86 -0.01065 0.00030 0.00331 0.00000 0.00331 -0.00734 D87 -3.13977 -0.00016 -0.00188 0.00000 -0.00189 3.14153 D88 3.06030 0.00076 0.01963 0.00000 0.01963 3.07993 D89 -0.06882 0.00030 0.01444 0.00000 0.01444 -0.05438 D90 1.48134 0.00008 -0.01287 0.00000 -0.01292 1.46842 D91 1.14672 0.00050 -0.00396 0.00000 -0.00397 1.14275 D92 -2.01595 0.00023 -0.01077 0.00000 -0.01078 -2.02672 D93 -0.02105 -0.00007 -0.00154 0.00000 -0.00154 -0.02259 D94 3.12927 -0.00021 -0.00340 0.00000 -0.00339 3.12588 D95 3.14110 0.00019 0.00508 0.00000 0.00508 -3.13700 D96 0.00823 0.00005 0.00323 0.00000 0.00323 0.01146 D97 -3.10942 -0.00001 -0.00174 0.00000 -0.00175 -3.11117 D98 0.02634 0.00022 0.00251 0.00000 0.00251 0.02884 D99 0.01189 -0.00027 -0.00825 0.00000 -0.00825 0.00364 D100 -3.13554 -0.00003 -0.00399 0.00000 -0.00399 -3.13953 D101 -0.02221 0.00017 0.00392 0.00000 0.00392 -0.01829 D102 3.12506 0.00018 0.00466 0.00000 0.00465 3.12972 D103 3.12798 0.00004 0.00209 0.00000 0.00210 3.13008 D104 -0.00793 0.00005 0.00283 0.00000 0.00283 -0.00509 D105 -3.09419 0.00001 0.00161 0.00000 0.00161 -3.09258 D106 0.01546 -0.00018 -0.00602 0.00000 -0.00603 0.00944 D107 0.04163 0.00000 0.00085 0.00000 0.00085 0.04248 D108 -3.13190 -0.00019 -0.00678 0.00000 -0.00678 -3.13868 D109 3.11440 -0.00024 -0.00670 0.00000 -0.00669 3.10772 D110 -0.03776 -0.00016 -0.00473 0.00000 -0.00473 -0.04249 D111 0.00461 -0.00003 0.00103 0.00000 0.00103 0.00564 D112 3.13563 0.00005 0.00299 0.00000 0.00299 3.13863 D113 -0.01849 0.00026 0.00621 0.00000 0.00621 -0.01228 D114 3.12885 0.00002 0.00202 0.00000 0.00201 3.13086 D115 3.13351 0.00018 0.00427 0.00000 0.00427 3.13778 D116 -0.00234 -0.00006 0.00007 0.00000 0.00007 -0.00226 D117 0.01421 -0.00002 0.00052 0.00000 0.00052 0.01474 D118 -3.12112 -0.00072 -0.01048 0.00000 -0.01048 -3.13160 D119 -3.13961 0.00042 0.00561 0.00000 0.00560 -3.13401 D120 0.00824 -0.00027 -0.00540 0.00000 -0.00540 0.00284 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.157519 0.001800 NO RMS Displacement 0.041892 0.001200 NO Predicted change in Energy=-3.709418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.515347 -2.307839 -0.551914 2 16 0 4.242794 -1.433865 1.365145 3 6 0 3.718928 0.207818 0.928849 4 6 0 2.422947 0.633269 1.211538 5 9 0 1.553494 -0.191494 1.805276 6 6 0 2.008764 1.917689 0.896086 7 9 0 0.751222 2.273501 1.184149 8 6 0 2.871757 2.822771 0.282546 9 16 0 2.369557 4.498310 -0.028899 10 16 0 1.443110 4.326697 -1.931936 11 6 0 -0.198248 3.814420 -1.477338 12 6 0 -1.058484 4.650510 -0.764143 13 9 0 -0.650132 5.867769 -0.384896 14 6 0 -2.337599 4.243558 -0.425743 15 6 0 -2.816528 2.987227 -0.802579 16 6 0 -1.960401 2.153960 -1.522774 17 6 0 -0.674758 2.557484 -1.850360 18 9 0 0.109972 1.711339 -2.527619 19 9 0 -2.365059 0.934617 -1.899870 20 9 0 -3.112648 5.081699 0.271453 21 6 0 4.171281 2.396291 -0.000094 22 6 0 4.587862 1.117699 0.322642 23 9 0 5.842877 0.753184 0.027873 24 9 0 5.042708 3.226257 -0.587902 25 16 0 -4.482876 2.489630 -0.434813 26 16 0 -4.225839 1.504777 1.428970 27 6 0 -3.699397 -0.108758 0.895290 28 6 0 -2.409104 -0.561371 1.174646 29 9 0 -1.545170 0.221913 1.828314 30 6 0 -1.997641 -1.827616 0.786441 31 9 0 -0.749571 -2.214192 1.077993 32 6 0 -2.854138 -2.684838 0.094831 33 16 0 -2.351114 -4.334086 -0.336457 34 16 0 -1.405902 -4.018782 -2.210114 35 6 0 0.230484 -3.541065 -1.703785 36 6 0 1.082694 -4.425691 -1.041298 37 9 0 0.667393 -5.664105 -0.746955 38 6 0 2.360932 -4.047067 -0.668865 39 6 0 2.848864 -2.772515 -0.963190 40 6 0 2.001192 -1.890660 -1.634436 41 6 0 0.714249 -2.264626 -1.991671 42 9 0 -0.060635 -1.375086 -2.623138 43 9 0 2.416340 -0.655141 -1.938657 44 9 0 3.128784 -4.932513 -0.023906 45 6 0 -4.142763 -2.228405 -0.189109 46 6 0 -4.558384 -0.969698 0.210961 47 9 0 -5.807247 -0.583765 -0.075606 48 9 0 -5.006729 -3.007438 -0.849715 49 17 0 2.948112 2.608631 4.137267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.124436 0.000000 3 C 3.025801 1.777614 0.000000 4 C 4.017216 2.758348 1.393015 0.000000 5 F 4.336801 2.994919 2.369953 1.337425 0.000000 6 C 5.121987 4.055098 2.418552 1.385926 2.341484 7 F 6.178287 5.095920 3.624846 2.342173 2.665640 8 C 5.451686 4.601165 2.823719 2.420408 3.625233 9 S 7.155531 6.375192 4.598522 4.059565 5.101412 10 S 7.440441 7.203683 5.507141 4.948021 5.864553 11 C 7.781802 7.439561 5.843080 4.921426 5.467311 12 C 8.918030 8.346079 6.739985 5.671146 6.072012 13 F 9.672158 8.961988 7.269777 6.276337 6.809367 14 C 9.481540 8.873668 7.402948 6.194972 6.307751 15 C 9.047484 8.606923 7.309935 6.086862 6.000189 16 C 7.923733 7.726073 6.484806 5.385416 5.378152 17 C 7.231495 7.103003 5.705209 4.761680 5.087795 18 F 6.282081 6.490465 5.218459 4.526962 4.947576 19 F 7.724668 7.741689 6.748687 5.718100 5.509200 20 F 10.652207 9.886924 8.417679 7.163456 7.206390 21 C 4.748866 4.066828 2.420119 2.762784 4.099854 22 C 3.536158 2.777834 1.396573 2.389909 3.622096 23 F 3.386495 3.021878 2.370726 3.620962 4.738183 24 F 5.559283 5.115760 3.628209 4.101794 5.439020 25 S 10.197914 9.735039 8.621823 7.338047 6.974538 26 S 9.740035 8.964231 8.065454 6.709184 6.034867 27 C 8.626261 8.065672 7.425152 6.175250 5.331770 28 C 7.347053 6.711578 6.181007 4.977674 4.029477 29 F 6.985342 6.037935 5.340409 4.036779 3.126205 30 C 6.666395 6.279567 6.069796 5.077229 4.040480 31 F 5.512235 5.061134 5.084866 4.265061 3.150295 32 C 7.407409 7.317450 7.229677 6.332811 5.345054 33 S 7.162429 7.401780 7.686046 7.061343 6.082274 34 S 6.382644 7.167428 7.347184 6.928879 6.287250 35 C 4.605182 5.473321 5.757962 5.543561 5.028269 36 C 4.062991 4.972747 5.683363 5.697774 5.123774 37 F 5.109727 5.927848 6.826395 6.824558 6.103158 38 C 2.771299 3.808861 4.743510 5.044334 4.651749 39 C 1.778268 3.025916 3.635823 4.063277 4.000508 40 C 2.768911 3.772390 3.731576 3.827227 3.862540 41 C 4.064864 4.940547 4.865235 4.645212 4.406701 42 F 5.108777 5.867653 5.422849 4.990632 4.859748 43 F 3.010033 3.854537 3.265582 3.403494 3.869949 44 F 3.015007 3.925687 5.261085 5.744777 5.320218 45 C 8.666072 8.565312 8.306094 7.297913 6.369766 46 C 9.203543 8.888663 8.391412 7.232540 6.364157 47 F 10.476414 10.188315 9.611636 8.418670 7.607371 48 F 9.552385 9.640301 9.467748 8.526640 7.616760 49 Cl 6.972541 5.069777 4.080687 3.568997 3.901774 6 7 8 9 10 6 C 0.000000 7 F 1.338281 0.000000 8 C 1.392969 2.368808 0.000000 9 S 2.765027 3.006703 1.776691 0.000000 10 S 3.757791 3.795301 3.034263 2.123512 0.000000 11 C 3.755215 3.218608 3.674981 3.026434 1.778523 12 C 4.430879 3.566658 4.459033 3.509304 2.779671 13 F 4.930900 4.164667 4.703317 3.334767 3.024880 14 C 5.103702 4.001711 5.445888 4.730719 4.070540 15 C 5.226167 4.145520 5.793197 5.456870 4.605882 16 C 4.654136 3.833357 5.201561 5.145501 4.058583 17 C 3.892762 3.364864 4.146979 4.043807 2.760822 18 F 3.920427 3.808471 4.093869 4.372245 2.995362 19 F 5.283382 4.584211 5.979323 6.214260 5.099940 20 F 6.052272 4.862971 6.396560 5.521334 5.116628 21 C 2.389285 3.621369 1.396616 2.768668 3.860232 22 C 2.760537 4.098522 2.419483 4.058693 5.026953 23 F 4.100035 5.438133 3.629822 5.108145 5.997399 24 F 3.622069 4.739700 2.373501 3.012696 3.996811 25 S 6.651301 5.483022 7.397040 7.152300 6.382280 26 S 6.270944 5.042025 7.309396 7.388225 7.169094 27 C 6.057193 5.056343 7.221452 7.675376 7.356075 28 C 5.073548 4.245498 6.335278 7.062895 6.955833 29 F 4.046623 3.146010 5.353794 6.087848 6.318113 30 C 5.485491 4.953139 6.752114 7.730105 7.556713 31 F 4.971312 4.733185 6.254419 7.484107 7.526670 32 C 6.743373 6.226585 7.947003 8.882562 8.469696 33 S 7.720906 7.456336 8.881563 10.019508 9.589101 34 S 7.519980 7.467732 8.445032 9.568314 8.822770 35 C 6.302349 6.513103 7.170791 8.486013 7.963931 36 C 6.696979 7.066942 7.582448 9.072969 8.804967 37 F 7.872894 8.169565 8.828713 10.328971 10.090691 38 C 6.176682 6.780443 6.954193 8.569311 8.518079 39 C 5.114752 5.871410 5.732331 7.346260 7.301604 40 C 4.572431 5.181418 5.162281 6.597907 6.249440 41 C 5.244680 5.539115 5.975660 7.233935 6.631768 42 F 5.244971 5.335423 5.887608 6.865325 5.937116 43 F 3.849849 4.593634 4.151749 5.496127 5.076015 44 F 7.001864 7.683674 7.765592 9.461336 9.602867 45 C 7.497268 6.789999 8.656808 9.364009 8.786853 46 C 7.206513 6.297408 8.342358 8.829100 8.286238 47 F 8.263867 7.263916 9.330481 9.627554 8.951328 48 F 8.747676 8.073346 9.866301 10.555547 9.826554 49 Cl 3.444565 3.695882 3.861420 4.611133 6.484752 11 12 13 14 15 11 C 0.000000 12 C 1.395600 0.000000 13 F 2.369361 1.338768 0.000000 14 C 2.422155 1.384290 2.342494 0.000000 15 C 2.827532 2.420476 3.628395 1.396332 0.000000 16 C 2.421648 2.760749 4.099262 2.390015 1.394980 17 C 1.395025 2.389115 3.620246 2.763588 2.422748 18 F 2.370873 3.621306 4.737608 4.101294 3.628782 19 F 3.628618 4.099375 5.438025 3.622553 2.370882 20 F 3.627395 2.340507 2.666962 1.337634 2.372350 21 C 4.825570 5.745931 5.953592 6.779314 7.058518 22 C 5.780924 6.748561 7.106360 7.634991 7.719213 23 F 6.937724 7.965251 8.275779 8.905541 8.981419 24 F 5.348331 6.267703 6.279110 7.451854 7.865800 25 S 4.604342 4.062550 5.109231 2.771021 1.777518 26 S 5.477460 4.973682 5.925495 3.808718 3.027149 27 C 5.768772 5.690234 6.830503 4.747870 3.639690 28 C 5.573908 5.722480 6.845436 5.064948 4.082642 29 F 5.064350 5.154625 6.129852 4.677857 4.023048 30 C 6.339959 6.726993 7.899795 6.200332 5.135979 31 F 6.570985 7.114283 8.213893 6.818034 5.904543 32 C 7.194847 7.600627 8.845048 6.967100 5.742742 33 S 8.504975 9.087176 10.342801 8.578119 7.350885 34 S 7.959550 8.795916 10.081989 8.504016 7.283899 35 C 7.371448 8.345434 9.541546 8.296312 7.260514 36 C 8.350472 9.329463 10.458914 9.339871 8.379277 37 F 9.545954 10.458022 11.612540 10.358327 9.326648 38 C 8.306986 9.346086 10.365863 9.532563 8.735289 39 C 7.275779 8.390965 9.339802 8.741483 8.080662 40 C 6.116384 7.273646 8.293618 7.610169 6.906244 41 C 6.168629 7.243515 8.401137 7.356790 6.439122 42 F 5.316274 6.384307 7.603696 6.448432 5.471669 43 F 5.198640 6.450101 7.373315 6.991859 6.476143 44 F 9.470504 10.484059 11.447996 10.688457 9.933548 45 C 7.330379 7.560615 8.819571 6.723162 5.416462 46 C 6.689464 6.692298 7.898128 5.702220 4.440561 47 F 7.264280 7.100878 8.265216 5.955174 4.714327 48 F 8.369776 8.616271 9.897742 7.738278 6.382414 49 Cl 6.548076 6.651759 6.634704 7.171666 7.601085 16 17 18 19 20 16 C 0.000000 17 C 1.386731 0.000000 18 F 2.343517 1.338074 0.000000 19 F 1.338935 2.343772 2.668922 0.000000 20 F 3.621958 4.100861 5.438696 4.740446 0.000000 21 C 6.322564 5.189756 4.832367 6.961995 7.767933 22 C 6.881798 5.872826 5.341151 7.301793 8.661049 23 F 8.078232 7.018748 6.349393 8.433227 9.949714 24 F 7.146142 5.893256 5.512655 7.864342 8.407793 25 S 2.767528 4.063267 5.106841 3.008257 3.015818 26 S 3.777094 4.946956 5.873374 3.856003 3.920895 27 C 3.740459 4.878102 5.435104 3.268334 5.260636 28 C 3.853625 4.678234 5.021725 3.419439 5.758035 29 F 3.890374 4.443552 4.892039 3.883236 5.338382 30 C 4.602913 5.285058 5.286703 3.870555 7.017627 31 F 5.225979 5.599084 5.398986 4.625199 7.711334 32 C 5.179708 6.001284 5.915198 4.161548 7.772845 33 S 6.607174 7.252297 6.885151 5.495788 9.466071 34 S 6.235595 6.626557 5.935737 5.054937 9.585922 35 C 6.104593 6.167110 5.317986 5.177550 9.456752 36 C 7.265264 7.246237 6.388935 6.430945 10.474478 37 F 8.284283 8.403178 7.607803 7.353102 11.436703 38 C 7.606301 7.364200 6.456085 6.976212 10.685441 39 C 6.907411 6.450727 5.482146 6.465693 9.937437 40 C 5.662653 5.195509 4.165200 5.207378 8.854240 41 C 5.186282 5.020164 4.057178 4.441364 8.586929 42 F 4.156210 4.054558 3.092613 3.341888 7.706070 43 F 5.217266 4.459107 3.356551 5.038909 8.268350 44 F 8.852374 8.596681 7.715088 8.253773 11.803693 45 C 5.074099 6.139344 6.251077 4.011439 7.396680 46 C 4.417306 5.636720 6.039978 3.590640 6.221994 47 F 4.938386 6.273726 6.803922 4.181158 6.283216 48 F 6.031015 7.122894 7.159808 4.860148 8.383239 49 Cl 7.505750 6.998534 7.299375 8.214568 7.602197 21 22 23 24 25 21 C 0.000000 22 C 1.382931 0.000000 23 F 2.344102 1.339710 0.000000 24 F 1.339308 2.341366 2.671243 0.000000 25 S 8.665571 9.205119 10.480958 9.555250 0.000000 26 S 8.564383 8.891294 10.193478 9.640396 2.123603 27 C 8.308102 8.397069 9.620308 9.473467 3.022356 28 C 7.309532 7.245876 8.434354 8.542962 4.024859 29 F 6.383480 6.378367 7.622800 7.633107 4.346769 30 C 7.517688 7.229027 8.289129 8.774791 5.128983 31 F 6.828881 6.337211 7.305371 8.119371 6.192906 32 C 8.670836 8.360295 9.352141 9.887737 5.450544 33 S 9.378313 8.849054 9.651660 10.577836 7.149629 34 S 8.783070 8.289963 8.962423 9.833958 7.414775 35 C 7.326980 6.693073 7.275861 8.378505 7.758565 36 C 7.560616 6.698933 7.114999 8.627838 8.897475 37 F 8.820716 7.906136 8.280555 9.909956 9.649151 38 C 6.726179 5.711139 5.970912 7.752401 9.466831 39 C 5.421522 4.450982 4.730420 6.398364 9.040120 40 C 5.075265 4.423939 4.950932 6.043914 7.916386 41 C 6.135275 5.639241 6.283992 7.131334 7.213658 42 F 6.246020 6.041533 6.812403 7.166495 6.267457 43 F 4.018592 3.601658 4.194255 4.877253 7.729832 44 F 7.402618 6.233303 6.300487 8.399210 10.639287 45 C 9.515612 9.363872 10.423529 10.690428 4.736655 46 C 9.358498 9.382085 10.544575 10.508339 3.519897 47 F 10.414292 10.540962 11.727042 11.510875 3.365820 48 F 10.684475 10.509393 11.516352 11.828722 5.537537 49 Cl 4.319606 4.411692 5.358122 5.205384 8.725689 26 27 28 29 30 26 S 0.000000 27 C 1.779171 0.000000 28 C 2.763001 1.395619 0.000000 29 F 2.998533 2.370774 1.336861 0.000000 30 C 4.059871 2.421218 1.386861 2.343246 0.000000 31 F 5.102779 3.628733 2.344187 2.670313 1.338701 32 C 4.605905 2.826904 2.423462 3.628714 1.395257 33 S 6.381508 4.603093 4.064502 5.108122 2.769158 34 S 7.190596 5.494719 4.941326 5.857627 3.759083 35 C 7.425193 5.829227 4.912369 5.457900 3.755219 36 C 8.333859 6.727160 5.660039 6.061400 4.424826 37 F 8.948254 7.254496 6.260614 6.795047 4.916539 38 C 8.866196 7.394893 6.188849 6.302200 5.103041 39 C 8.606340 7.309533 6.091448 6.005551 5.238574 40 C 7.725889 6.486247 5.395245 5.387977 4.674963 41 C 7.093211 5.697594 4.762559 5.087252 3.906818 42 F 6.485531 5.217615 4.538788 4.956781 3.947404 43 F 7.754011 6.762545 5.743375 5.536502 5.318278 44 F 9.881297 8.410564 7.156230 7.200326 6.047916 45 C 4.069610 2.421858 2.764851 4.101407 2.390372 46 C 2.777977 1.395486 2.390570 3.621495 2.761269 47 F 3.021028 2.368819 3.620913 4.737017 4.099194 48 F 5.114907 3.627190 4.102308 5.439020 3.622650 49 Cl 7.747189 7.879339 6.893895 5.587242 7.441021 31 32 33 34 35 31 F 0.000000 32 C 2.370088 0.000000 33 S 3.009910 1.777375 0.000000 34 S 3.807750 3.031429 2.122129 0.000000 35 C 3.234097 3.671925 3.027064 1.778297 0.000000 36 C 3.569218 4.451966 3.506598 2.779355 1.395605 37 F 4.152123 4.688904 3.323980 3.024314 2.369328 38 C 4.010757 5.443882 4.732468 4.070047 2.421963 39 C 4.174553 5.800976 5.465443 4.605544 2.827554 40 C 3.876679 5.214912 5.157291 4.058151 2.421580 41 C 3.401198 4.154930 4.052017 2.760402 1.395064 42 F 3.857084 4.111746 4.385303 2.994905 2.370954 43 F 4.642608 6.002722 6.231396 5.098755 3.627904 44 F 4.862622 6.392300 5.521330 5.116423 3.627432 45 C 3.622085 1.396248 2.768685 3.844518 4.810677 46 C 4.099703 2.420671 4.060889 5.009657 5.762937 47 F 5.437754 3.628280 5.106644 5.977232 6.917426 48 F 4.740115 2.372738 3.012594 3.979882 5.333160 49 Cl 6.803796 8.833357 9.813120 10.157228 8.906298 36 37 38 39 40 36 C 0.000000 37 F 1.338948 0.000000 38 C 1.384180 2.342858 0.000000 39 C 2.420423 3.628618 1.396133 0.000000 40 C 2.760767 4.099455 2.389944 1.395273 0.000000 41 C 2.389386 3.620494 2.763780 2.423284 1.386972 42 F 3.621548 4.737697 4.101542 3.629520 2.344030 43 F 4.098892 5.437711 3.622238 2.371052 1.338434 44 F 2.340606 2.667672 1.337753 2.371962 3.621898 45 C 5.732338 5.937410 6.770210 7.055360 6.320698 46 C 6.733039 7.089698 7.623728 7.713372 6.876169 47 F 7.947594 8.257211 8.891882 8.972553 8.069055 48 F 6.255335 6.266108 7.442846 7.859924 7.139603 49 Cl 8.931909 9.873979 8.230552 7.414934 7.379216 41 42 43 44 45 41 C 0.000000 42 F 1.338086 0.000000 43 F 2.343153 2.668752 0.000000 44 F 4.101183 5.439089 4.740229 0.000000 45 C 5.180840 4.828708 6.968350 7.759826 0.000000 46 C 5.859102 5.331623 7.305243 8.651684 1.384608 47 F 7.001893 6.335587 8.432285 9.938156 2.342697 48 F 5.880937 5.502131 7.862636 8.400860 1.337808 49 Cl 8.142644 8.403906 6.917502 8.614921 9.612229 46 47 48 49 46 C 0.000000 47 F 1.338179 0.000000 48 F 2.340605 2.667258 0.000000 49 Cl 9.196075 10.227219 10.940279 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.391910 4.438417 -0.458829 2 16 0 -2.815646 3.472415 1.385221 3 6 0 -3.174109 1.819289 0.838787 4 6 0 -2.323711 0.766839 1.169941 5 9 0 -1.221502 0.988643 1.894265 6 6 0 -2.603238 -0.529871 0.768447 7 9 0 -1.750015 -1.503158 1.108620 8 6 0 -3.739426 -0.822580 0.017607 9 16 0 -4.147022 -2.498352 -0.409342 10 16 0 -3.070086 -2.758475 -2.220929 11 6 0 -1.459386 -3.201026 -1.610243 12 6 0 -1.237054 -4.392566 -0.918505 13 9 0 -2.253817 -5.230223 -0.680129 14 6 0 0.023851 -4.730209 -0.457661 15 6 0 1.120506 -3.896367 -0.685257 16 6 0 0.900943 -2.709090 -1.383923 17 6 0 -0.364875 -2.365561 -1.834161 18 9 0 -0.521693 -1.206500 -2.484105 19 9 0 1.915420 -1.867815 -1.620226 20 9 0 0.174479 -5.878218 0.212152 21 6 0 -4.592306 0.232598 -0.313648 22 6 0 -4.318601 1.525304 0.094390 23 9 0 -5.164466 2.504950 -0.251483 24 9 0 -5.699511 0.007154 -1.032688 25 16 0 2.754021 -4.360890 -0.160456 26 16 0 2.848074 -3.465672 1.762933 27 6 0 3.292464 -1.794868 1.342954 28 6 0 2.401454 -0.745626 1.573052 29 9 0 1.193348 -0.986827 2.092184 30 6 0 2.748374 0.563416 1.273991 31 9 0 1.857756 1.533850 1.513114 32 6 0 3.992442 0.873000 0.723360 33 16 0 4.464358 2.557676 0.409954 34 16 0 3.696927 2.862192 -1.544976 35 6 0 2.006611 3.291643 -1.197493 36 6 0 1.670582 4.463152 -0.517519 37 9 0 2.632888 5.287199 -0.084279 38 6 0 0.349834 4.794921 -0.269511 39 6 0 -0.692847 3.978161 -0.710994 40 6 0 -0.358311 2.811750 -1.399730 41 6 0 0.965811 2.470827 -1.632463 42 9 0 1.230352 1.334344 -2.287368 43 9 0 -1.317943 1.990496 -1.842511 44 9 0 0.087717 5.923679 0.398908 45 6 0 4.880544 -0.178429 0.488246 46 6 0 4.539799 -1.483727 0.800064 47 9 0 5.430897 -2.454236 0.566007 48 9 0 6.087213 0.059426 -0.038161 49 17 0 -4.101509 -0.760454 3.861511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0512938 0.0489546 0.0306381 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9782.4560864706 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9782.2805383167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.86D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.994119 -0.000384 -0.001807 0.108280 Ang= -12.43 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81494832. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 5195. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 5212 5138. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 5195. Iteration 1 A^-1*A deviation from orthogonality is 8.71D-15 for 3046 2953. Error on total polarization charges = 0.03223 SCF Done: E(RB3LYP) = -6158.91726055 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000362727 0.000152560 0.000251834 2 16 0.000246440 -0.000078557 -0.000023312 3 6 0.000470298 -0.000435430 -0.000145743 4 6 -0.000461873 0.000668760 -0.000176638 5 9 0.000118186 -0.000112439 -0.000104574 6 6 -0.000520751 -0.000467790 -0.000166949 7 9 0.000672948 0.000133253 0.000189177 8 6 -0.000315296 0.000234254 0.000117893 9 16 0.000112350 -0.000237092 -0.000368761 10 16 0.000184340 0.000052596 0.000446730 11 6 0.000078716 -0.000096737 -0.000071733 12 6 -0.000184762 0.000094831 0.000134528 13 9 0.000009409 0.000026780 -0.000094935 14 6 0.000517461 -0.000195365 -0.000051233 15 6 -0.000613321 -0.000057432 0.000137614 16 6 0.000403455 0.000094869 -0.000060386 17 6 0.000088327 -0.000160476 0.000206534 18 9 -0.000168197 0.000122314 -0.000109061 19 9 -0.000032463 -0.000119695 -0.000144591 20 9 -0.000211358 0.000133968 -0.000036191 21 6 -0.000071935 0.000090227 0.000120416 22 6 -0.000655623 -0.000181539 0.000021909 23 9 0.000264682 0.000085360 0.000043295 24 9 0.000187039 0.000036668 -0.000150986 25 16 0.000081634 0.000043129 0.000286458 26 16 0.000230794 -0.000220953 -0.000345483 27 6 -0.000136701 0.000455615 0.000157966 28 6 -0.000243541 -0.000193694 0.000010301 29 9 0.000039241 0.000073812 -0.000007011 30 6 0.000185472 0.000144778 -0.000155936 31 9 -0.000190921 0.000044938 0.000074772 32 6 0.000077799 -0.000191635 -0.000030598 33 16 0.000010287 0.000049403 -0.000262542 34 16 -0.000114421 -0.000099033 0.000298683 35 6 -0.000168346 0.000076537 0.000019197 36 6 0.000179612 -0.000188565 0.000127176 37 9 -0.000014285 0.000041855 -0.000020049 38 6 -0.000338452 0.000076483 -0.000211343 39 6 0.000508223 0.000400025 0.000079734 40 6 -0.000284279 -0.000359963 0.000016707 41 6 0.000124162 -0.000043359 -0.000126588 42 9 0.000190718 -0.000063107 0.000050734 43 9 0.000092573 0.000349709 -0.000112738 44 9 0.000077944 -0.000169595 0.000037295 45 6 -0.000069552 0.000460870 0.000298524 46 6 0.000371933 -0.000547372 0.000118488 47 9 -0.000279993 0.000150904 -0.000215882 48 9 -0.000062662 -0.000133876 -0.000100931 49 17 -0.000022583 0.000059203 0.000048225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672948 RMS 0.000234099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556220 RMS 0.000136356 Search for a local minimum. Step number 46 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 DE= -3.91D-04 DEPred=-3.71D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4090D-02 4.8514D-01 Trust test= 1.05D+00 RLast= 1.62D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 -1 ITU= 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00340 0.00602 0.00702 0.00741 Eigenvalues --- 0.01007 0.01272 0.01554 0.01581 0.01690 Eigenvalues --- 0.01747 0.01846 0.01953 0.02038 0.02109 Eigenvalues --- 0.02175 0.02189 0.02219 0.02251 0.02276 Eigenvalues --- 0.02311 0.02322 0.02334 0.02358 0.02364 Eigenvalues --- 0.02373 0.02406 0.02408 0.02440 0.02460 Eigenvalues --- 0.02495 0.02496 0.02542 0.02564 0.02594 Eigenvalues --- 0.02655 0.02734 0.02785 0.02850 0.03092 Eigenvalues --- 0.03194 0.04069 0.04235 0.04549 0.08891 Eigenvalues --- 0.10097 0.10972 0.12358 0.12954 0.16021 Eigenvalues --- 0.16952 0.17599 0.21571 0.22418 0.23507 Eigenvalues --- 0.23955 0.24296 0.24392 0.24818 0.24889 Eigenvalues --- 0.24921 0.24941 0.24974 0.24978 0.24988 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25005 Eigenvalues --- 0.25016 0.25029 0.25035 0.25051 0.25088 Eigenvalues --- 0.25094 0.25148 0.25150 0.25257 0.25377 Eigenvalues --- 0.25481 0.25654 0.26036 0.26155 0.26471 Eigenvalues --- 0.26685 0.27095 0.27617 0.28300 0.28429 Eigenvalues --- 0.28702 0.29149 0.29424 0.29671 0.29973 Eigenvalues --- 0.30006 0.30473 0.30810 0.31797 0.33384 Eigenvalues --- 0.36740 0.43320 0.43410 0.44085 0.44612 Eigenvalues --- 0.44758 0.45028 0.45327 0.45547 0.46841 Eigenvalues --- 0.47141 0.48130 0.48233 0.48623 0.48861 Eigenvalues --- 0.49320 0.49431 0.49731 0.50056 0.50516 Eigenvalues --- 0.50871 0.51091 0.51775 0.52690 0.53472 Eigenvalues --- 0.53877 0.54033 0.54713 0.54998 0.55447 Eigenvalues --- 0.55730 0.56458 0.56519 0.56852 0.56976 Eigenvalues --- 0.57023 0.58113 0.58523 0.59300 0.59538 Eigenvalues --- 0.60388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.83454036D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21887 0.00000 0.00000 0.38304 0.39809 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01069805 RMS(Int)= 0.00002296 Iteration 2 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01460 -0.00028 -0.00196 0.00000 -0.00196 4.01264 R2 3.36044 -0.00022 -0.00096 0.00000 -0.00096 3.35948 R3 3.35920 -0.00006 -0.00017 0.00000 -0.00017 3.35903 R4 2.63242 0.00038 0.00101 0.00000 0.00101 2.63343 R5 2.63914 -0.00025 -0.00074 0.00000 -0.00074 2.63840 R6 2.52737 -0.00005 0.00023 0.00000 0.00023 2.52760 R7 2.61902 -0.00023 -0.00052 0.00000 -0.00052 2.61850 R8 2.52898 -0.00056 -0.00090 0.00000 -0.00090 2.52809 R9 2.63233 -0.00006 0.00024 0.00000 0.00024 2.63257 R10 6.50928 0.00005 0.00945 0.00000 0.00945 6.51873 R11 3.35746 -0.00031 -0.00079 0.00000 -0.00079 3.35667 R12 2.63922 -0.00003 -0.00019 0.00000 -0.00019 2.63903 R13 4.01286 -0.00042 -0.00239 0.00000 -0.00239 4.01047 R14 3.36092 0.00008 0.00014 0.00000 0.00014 3.36106 R15 2.63730 0.00009 0.00011 0.00000 0.00011 2.63741 R16 2.63622 0.00001 0.00002 0.00000 0.00002 2.63623 R17 2.52991 0.00000 -0.00010 0.00000 -0.00010 2.52980 R18 2.61593 -0.00004 -0.00013 0.00000 -0.00013 2.61580 R19 2.63869 0.00010 0.00013 0.00000 0.00013 2.63881 R20 2.52776 0.00019 0.00051 0.00000 0.00051 2.52828 R21 2.63613 0.00030 0.00046 0.00000 0.00046 2.63659 R22 3.35902 -0.00006 -0.00027 0.00000 -0.00027 3.35876 R23 2.62054 -0.00007 -0.00014 0.00000 -0.00014 2.62040 R24 2.53022 0.00016 0.00028 0.00000 0.00028 2.53050 R25 2.52859 -0.00012 -0.00033 0.00000 -0.00033 2.52826 R26 2.61336 -0.00002 0.00014 0.00000 0.00014 2.61350 R27 2.53092 0.00021 0.00028 0.00000 0.00028 2.53120 R28 2.53168 0.00022 0.00042 0.00000 0.00042 2.53211 R29 4.01303 -0.00024 -0.00205 0.00000 -0.00205 4.01097 R30 3.36215 -0.00034 -0.00124 0.00000 -0.00124 3.36090 R31 2.63734 -0.00017 -0.00025 0.00000 -0.00026 2.63708 R32 2.63709 0.00012 0.00026 0.00000 0.00026 2.63735 R33 2.52630 0.00007 0.00034 0.00000 0.00034 2.52664 R34 2.62079 -0.00011 -0.00011 0.00000 -0.00011 2.62068 R35 2.52978 -0.00017 -0.00025 0.00000 -0.00025 2.52952 R36 2.63665 -0.00001 -0.00008 0.00000 -0.00008 2.63657 R37 3.35875 0.00002 0.00002 0.00000 0.00002 3.35877 R38 2.63853 0.00009 0.00028 0.00000 0.00028 2.63881 R39 4.01024 -0.00017 -0.00111 0.00000 -0.00111 4.00913 R40 3.36049 0.00012 0.00012 0.00000 0.00012 3.36061 R41 2.63731 0.00008 0.00027 0.00000 0.00027 2.63758 R42 2.63629 0.00009 0.00010 0.00000 0.00010 2.63639 R43 2.53025 -0.00004 -0.00019 0.00000 -0.00019 2.53006 R44 2.61572 -0.00004 -0.00016 0.00000 -0.00016 2.61556 R45 2.63831 0.00026 0.00053 0.00000 0.00053 2.63884 R46 2.52799 0.00017 0.00046 0.00000 0.00046 2.52844 R47 2.63668 0.00001 -0.00003 0.00000 -0.00003 2.63665 R48 2.62100 -0.00009 -0.00012 0.00000 -0.00012 2.62087 R49 2.52927 0.00038 0.00068 0.00000 0.00068 2.52995 R50 2.52862 -0.00018 -0.00037 0.00000 -0.00037 2.52825 R51 2.61653 -0.00021 -0.00059 0.00000 -0.00059 2.61594 R52 2.52809 0.00017 0.00041 0.00000 0.00041 2.52850 R53 2.52879 0.00035 0.00075 0.00000 0.00075 2.52954 A1 1.76805 0.00030 0.00122 0.00000 0.00122 1.76927 A2 1.76834 -0.00016 -0.00120 0.00000 -0.00120 1.76714 A3 2.10183 0.00019 0.00119 0.00000 0.00119 2.10303 A4 2.12335 0.00004 -0.00026 0.00000 -0.00026 2.12310 A5 2.05777 -0.00023 -0.00098 0.00000 -0.00098 2.05679 A6 2.10198 -0.00026 -0.00118 0.00000 -0.00118 2.10080 A7 2.11168 0.00011 0.00066 0.00000 0.00066 2.11234 A8 2.06949 0.00015 0.00049 0.00000 0.00049 2.06998 A9 2.06943 0.00023 0.00088 0.00000 0.00088 2.07031 A10 2.11445 -0.00002 -0.00023 0.00000 -0.00023 2.11422 A11 1.46080 0.00009 0.00646 0.00000 0.00646 1.46726 A12 2.09927 -0.00021 -0.00063 0.00000 -0.00063 2.09864 A13 1.57118 -0.00017 -0.01225 0.00000 -0.01225 1.55893 A14 1.68622 -0.00006 0.00198 0.00000 0.00198 1.68820 A15 2.11163 0.00014 0.00124 0.00000 0.00124 2.11287 A16 2.05691 0.00000 -0.00009 0.00000 -0.00009 2.05682 A17 2.11241 -0.00014 -0.00108 0.00000 -0.00108 2.11133 A18 1.77644 -0.00004 -0.00156 0.00000 -0.00156 1.77488 A19 1.76894 0.00044 -0.00011 0.00000 -0.00010 1.76883 A20 2.12576 0.00008 -0.00079 0.00000 -0.00079 2.12497 A21 2.10181 -0.00002 0.00083 0.00000 0.00083 2.10264 A22 2.05544 -0.00006 -0.00005 0.00000 -0.00005 2.05539 A23 2.09609 -0.00004 -0.00005 0.00000 -0.00005 2.09604 A24 2.11573 -0.00002 -0.00019 0.00000 -0.00019 2.11555 A25 2.07133 0.00007 0.00025 0.00000 0.00025 2.07158 A26 2.11234 0.00018 0.00064 0.00000 0.00064 2.11299 A27 2.06986 -0.00001 -0.00021 0.00000 -0.00021 2.06966 A28 2.10098 -0.00017 -0.00045 0.00000 -0.00045 2.10053 A29 2.05587 -0.00024 -0.00081 0.00000 -0.00081 2.05506 A30 2.11481 -0.00001 -0.00065 0.00000 -0.00065 2.11416 A31 2.11173 0.00024 0.00138 0.00000 0.00138 2.11311 A32 2.11428 0.00005 0.00041 0.00000 0.00041 2.11470 A33 2.09891 0.00004 -0.00016 0.00000 -0.00016 2.09875 A34 2.06992 -0.00009 -0.00024 0.00000 -0.00024 2.06969 A35 2.11262 0.00008 -0.00001 0.00000 -0.00001 2.11261 A36 2.09993 0.00001 0.00027 0.00000 0.00027 2.10020 A37 2.07062 -0.00010 -0.00024 0.00000 -0.00024 2.07037 A38 2.11226 -0.00002 -0.00008 0.00000 -0.00008 2.11217 A39 2.10019 0.00014 0.00065 0.00000 0.00065 2.10084 A40 2.07073 -0.00011 -0.00057 0.00000 -0.00057 2.07017 A41 2.11324 0.00016 0.00072 0.00000 0.00072 2.11396 A42 2.09566 0.00006 0.00036 0.00000 0.00036 2.09602 A43 2.07418 -0.00022 -0.00104 0.00000 -0.00104 2.07314 A44 1.77006 0.00016 0.00069 0.00000 0.00069 1.77074 A45 1.76516 0.00021 0.00199 0.00000 0.00199 1.76715 A46 2.10324 -0.00025 -0.00077 0.00000 -0.00077 2.10246 A47 2.12289 0.00036 0.00154 0.00000 0.00154 2.12443 A48 2.05688 -0.00011 -0.00077 0.00000 -0.00077 2.05611 A49 2.10055 -0.00010 -0.00004 0.00000 -0.00004 2.10051 A50 2.11107 0.00013 0.00072 0.00000 0.00072 2.11179 A51 2.07156 -0.00004 -0.00068 0.00000 -0.00068 2.07088 A52 2.07065 -0.00006 -0.00041 0.00000 -0.00041 2.07024 A53 2.11481 0.00001 -0.00002 0.00000 -0.00002 2.11480 A54 2.09768 0.00004 0.00043 0.00000 0.00043 2.09811 A55 2.11372 0.00006 0.00031 0.00000 0.00031 2.11403 A56 2.05613 -0.00014 -0.00065 0.00000 -0.00065 2.05548 A57 2.11202 0.00008 0.00052 0.00000 0.00053 2.11255 A58 1.77464 0.00008 -0.00051 0.00000 -0.00051 1.77413 A59 1.77051 0.00054 0.00152 0.00000 0.00152 1.77202 A60 2.12561 0.00008 0.00043 0.00000 0.00043 2.12604 A61 2.10149 0.00006 -0.00003 0.00000 -0.00003 2.10146 A62 2.05576 -0.00014 -0.00045 0.00000 -0.00045 2.05531 A63 2.09581 -0.00001 -0.00006 0.00000 -0.00006 2.09575 A64 2.11559 -0.00005 -0.00019 0.00000 -0.00019 2.11540 A65 2.07177 0.00006 0.00025 0.00000 0.00025 2.07202 A66 2.11266 0.00017 0.00079 0.00000 0.00079 2.11344 A67 2.07000 -0.00015 -0.00065 0.00000 -0.00065 2.06935 A68 2.10051 -0.00002 -0.00014 0.00000 -0.00014 2.10037 A69 2.11451 0.00004 -0.00012 0.00000 -0.00012 2.11438 A70 2.11233 0.00015 0.00094 0.00000 0.00094 2.11327 A71 2.05566 -0.00020 -0.00089 0.00000 -0.00088 2.05477 A72 2.11439 0.00002 0.00030 0.00000 0.00030 2.11469 A73 2.09941 0.00003 0.00008 0.00000 0.00008 2.09949 A74 2.06935 -0.00005 -0.00038 0.00000 -0.00038 2.06897 A75 2.11216 0.00018 0.00045 0.00000 0.00045 2.11261 A76 2.09998 0.00004 0.00015 0.00000 0.00015 2.10013 A77 2.07104 -0.00022 -0.00059 0.00000 -0.00059 2.07045 A78 2.11233 0.00009 0.00054 0.00000 0.00054 2.11288 A79 2.10144 -0.00012 -0.00059 0.00000 -0.00059 2.10085 A80 2.06940 0.00003 0.00005 0.00000 0.00005 2.06945 A81 2.11504 0.00001 0.00017 0.00000 0.00017 2.11521 A82 2.09619 0.00001 -0.00016 0.00000 -0.00016 2.09602 A83 2.07195 -0.00002 -0.00003 0.00000 -0.00003 2.07192 D1 -1.43510 0.00015 -0.00019 0.00000 -0.00019 -1.43529 D2 -1.61742 0.00018 -0.00218 0.00000 -0.00218 -1.61960 D3 1.56503 0.00023 -0.00019 0.00000 -0.00019 1.56484 D4 1.97013 0.00007 0.00106 0.00000 0.00106 1.97119 D5 -1.19476 -0.00004 -0.00114 0.00000 -0.00114 -1.19590 D6 -0.00913 -0.00010 -0.00276 0.00000 -0.00275 -0.01189 D7 3.12325 -0.00017 -0.00588 0.00000 -0.00588 3.11737 D8 -3.12829 0.00001 -0.00065 0.00000 -0.00065 -3.12893 D9 0.00410 -0.00007 -0.00377 0.00000 -0.00377 0.00033 D10 -3.13067 0.00014 0.00402 0.00000 0.00402 -3.12665 D11 0.02620 0.00002 0.00078 0.00000 0.00078 0.02698 D12 -0.01180 0.00004 0.00190 0.00000 0.00190 -0.00990 D13 -3.13813 -0.00009 -0.00133 0.00000 -0.00133 -3.13946 D14 3.13670 0.00024 0.00750 0.00000 0.00750 -3.13899 D15 0.00407 0.00004 0.00308 0.00000 0.00308 0.00714 D16 -1.63542 0.00006 -0.00312 0.00000 -0.00312 -1.63854 D17 -0.01393 0.00017 0.00441 0.00000 0.00441 -0.00952 D18 3.13662 -0.00003 -0.00001 0.00000 -0.00001 3.13661 D19 1.49713 -0.00001 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0.00142 0.00000 0.00142 -3.13796 D38 0.01073 0.00001 -0.00003 0.00000 -0.00003 0.01070 D39 -3.12194 0.00012 0.00055 0.00000 0.00055 -3.12140 D40 0.02743 -0.00006 -0.00319 0.00000 -0.00319 0.02425 D41 0.00010 0.00001 -0.00003 0.00000 -0.00003 0.00007 D42 -3.13371 -0.00016 -0.00376 0.00000 -0.00376 -3.13748 D43 -0.01470 -0.00003 0.00034 0.00000 0.00034 -0.01436 D44 3.12879 0.00012 0.00318 0.00000 0.00318 3.13197 D45 3.13529 -0.00012 -0.00109 0.00000 -0.00109 3.13420 D46 -0.00440 0.00003 0.00175 0.00000 0.00175 -0.00266 D47 0.00733 0.00002 -0.00057 0.00000 -0.00057 0.00676 D48 -3.09229 0.00009 0.00143 0.00000 0.00143 -3.09085 D49 -3.13620 -0.00013 -0.00346 0.00000 -0.00346 -3.13966 D50 0.04737 -0.00007 -0.00146 0.00000 -0.00146 0.04592 D51 0.00348 0.00001 0.00052 0.00000 0.00052 0.00400 D52 3.13216 0.00010 0.00249 0.00000 0.00249 3.13465 D53 3.10317 -0.00006 -0.00154 0.00000 -0.00154 3.10163 D54 -0.05134 0.00003 0.00044 0.00000 0.00044 -0.05090 D55 -1.61426 -0.00009 -0.01098 0.00000 -0.01098 -1.62525 D56 1.57065 -0.00001 -0.00886 0.00000 -0.00886 1.56179 D57 -0.00721 -0.00003 -0.00023 0.00000 -0.00023 -0.00744 D58 3.12673 0.00015 0.00345 0.00000 0.00345 3.13018 D59 -3.13610 -0.00012 -0.00217 0.00000 -0.00217 -3.13827 D60 -0.00216 0.00006 0.00151 0.00000 0.00151 -0.00065 D61 0.01152 0.00001 0.00071 0.00000 0.00071 0.01223 D62 3.13803 0.00014 0.00392 0.00000 0.00392 -3.14124 D63 -3.13440 -0.00001 0.00111 0.00000 0.00111 -3.13329 D64 -0.00790 0.00012 0.00432 0.00000 0.00432 -0.00358 D65 -1.44171 0.00001 -0.00458 0.00000 -0.00457 -1.44629 D66 1.98463 0.00003 0.00742 0.00000 0.00742 1.99205 D67 -1.17760 0.00004 0.00708 0.00000 0.00708 -1.17052 D68 -0.01926 0.00000 -0.00193 0.00000 -0.00193 -0.02119 D69 3.11896 0.00006 0.00092 0.00000 0.00092 3.11988 D70 -3.14097 -0.00001 -0.00163 0.00000 -0.00163 3.14058 D71 -0.00276 0.00005 0.00122 0.00000 0.00122 -0.00154 D72 -3.13093 -0.00002 -0.00076 0.00000 -0.00076 -3.13169 D73 0.01547 0.00008 0.00205 0.00000 0.00205 0.01751 D74 -0.00945 -0.00001 -0.00109 0.00000 -0.00109 -0.01055 D75 3.13695 0.00008 0.00172 0.00000 0.00172 3.13866 D76 3.14126 0.00002 -0.00012 0.00000 -0.00012 3.14113 D77 0.00999 -0.00004 -0.00042 0.00000 -0.00042 0.00957 D78 -0.00366 0.00008 0.00268 0.00000 0.00268 -0.00098 D79 -3.13493 0.00001 0.00239 0.00000 0.00239 -3.13254 D80 -3.09208 -0.00001 -0.00451 0.00000 -0.00451 -3.09659 D81 -0.00486 0.00001 -0.00054 0.00000 -0.00054 -0.00540 D82 0.06000 -0.00008 -0.00481 0.00000 -0.00481 0.05519 D83 -3.13597 -0.00006 -0.00083 0.00000 -0.00083 -3.13680 D84 -1.53305 -0.00003 -0.00342 0.00000 -0.00342 -1.53647 D85 1.66466 -0.00005 -0.00749 0.00000 -0.00749 1.65717 D86 -0.00734 0.00003 0.00066 0.00000 0.00066 -0.00668 D87 3.14153 -0.00004 -0.00058 0.00000 -0.00058 3.14095 D88 3.07993 0.00005 0.00463 0.00000 0.00463 3.08456 D89 -0.05438 -0.00002 0.00339 0.00000 0.00339 -0.05100 D90 1.46842 0.00001 -0.00338 0.00000 -0.00338 1.46504 D91 1.14275 0.00010 -0.00091 0.00000 -0.00091 1.14184 D92 -2.02672 0.00002 -0.00303 0.00000 -0.00303 -2.02975 D93 -0.02259 -0.00001 -0.00056 0.00000 -0.00056 -0.02315 D94 3.12588 -0.00004 -0.00107 0.00000 -0.00107 3.12481 D95 -3.13700 0.00006 0.00150 0.00000 0.00150 -3.13550 D96 0.01146 0.00003 0.00099 0.00000 0.00099 0.01245 D97 -3.11117 -0.00003 -0.00027 0.00000 -0.00027 -3.11144 D98 0.02884 0.00001 0.00084 0.00000 0.00084 0.02968 D99 0.00364 -0.00010 -0.00229 0.00000 -0.00229 0.00135 D100 -3.13953 -0.00006 -0.00118 0.00000 -0.00118 -3.14071 D101 -0.01829 0.00005 0.00102 0.00000 0.00102 -0.01727 D102 3.12972 0.00003 0.00121 0.00000 0.00121 3.13092 D103 3.13008 0.00003 0.00051 0.00000 0.00052 3.13060 D104 -0.00509 0.00001 0.00070 0.00000 0.00070 -0.00439 D105 -3.09258 -0.00004 0.00016 0.00000 0.00016 -3.09242 D106 0.00944 -0.00008 -0.00172 0.00000 -0.00172 0.00772 D107 0.04248 -0.00002 -0.00003 0.00000 -0.00003 0.04245 D108 -3.13868 -0.00006 -0.00191 0.00000 -0.00191 -3.14060 D109 3.10772 -0.00002 -0.00148 0.00000 -0.00148 3.10623 D110 -0.04249 0.00001 -0.00101 0.00000 -0.00101 -0.04349 D111 0.00564 0.00002 0.00042 0.00000 0.00042 0.00607 D112 3.13863 0.00006 0.00090 0.00000 0.00090 3.13953 D113 -0.01228 0.00007 0.00161 0.00000 0.00161 -0.01067 D114 3.13086 0.00004 0.00052 0.00000 0.00052 3.13138 D115 3.13778 0.00003 0.00114 0.00000 0.00114 3.13892 D116 -0.00226 0.00000 0.00005 0.00000 0.00005 -0.00222 D117 0.01474 -0.00002 0.00016 0.00000 0.00016 0.01490 D118 -3.13160 -0.00012 -0.00261 0.00000 -0.00261 -3.13421 D119 -3.13401 0.00004 0.00138 0.00000 0.00138 -3.13262 D120 0.00284 -0.00006 -0.00139 0.00000 -0.00139 0.00145 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.039327 0.001800 NO RMS Displacement 0.010704 0.001200 NO Predicted change in Energy=-1.727050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508992 -2.304587 -0.554750 2 16 0 4.239928 -1.429956 1.361352 3 6 0 3.715783 0.210992 0.923003 4 6 0 2.420475 0.639206 1.207248 5 9 0 1.550979 -0.185105 1.801827 6 6 0 2.008969 1.925268 0.896233 7 9 0 0.755555 2.286467 1.193237 8 6 0 2.872854 2.829272 0.282077 9 16 0 2.375923 4.506374 -0.027004 10 16 0 1.449160 4.336862 -1.928667 11 6 0 -0.190604 3.819373 -1.473927 12 6 0 -1.056185 4.657165 -0.769137 13 9 0 -0.654515 5.879587 -0.399678 14 6 0 -2.334246 4.247067 -0.430842 15 6 0 -2.807294 2.985766 -0.798645 16 6 0 -1.945454 2.151078 -1.510807 17 6 0 -0.660847 2.557585 -1.838460 18 9 0 0.127284 1.711165 -2.511065 19 9 0 -2.344631 0.927932 -1.881900 20 9 0 -3.116019 5.088720 0.255047 21 6 0 4.170247 2.399643 -0.005058 22 6 0 4.584468 1.119659 0.315518 23 9 0 5.839408 0.754676 0.019995 24 9 0 5.042473 3.227060 -0.595600 25 16 0 -4.473228 2.486343 -0.432165 26 16 0 -4.217529 1.499050 1.429272 27 6 0 -3.697457 -0.116207 0.896753 28 6 0 -2.411459 -0.575757 1.183801 29 9 0 -1.546877 0.203293 1.842026 30 6 0 -2.002830 -1.843061 0.796258 31 9 0 -0.758498 -2.235003 1.095890 32 6 0 -2.858366 -2.695485 0.097652 33 16 0 -2.357483 -4.343928 -0.339214 34 16 0 -1.411286 -4.022377 -2.210645 35 6 0 0.224535 -3.542720 -1.704107 36 6 0 1.078782 -4.426494 -1.042805 37 9 0 0.665716 -5.665701 -0.749107 38 6 0 2.356751 -4.045998 -0.671683 39 6 0 2.842957 -2.770163 -0.964626 40 6 0 1.993364 -1.889840 -1.635416 41 6 0 0.707165 -2.265977 -1.992803 42 9 0 -0.068455 -1.377344 -2.624231 43 9 0 2.406084 -0.653160 -1.939806 44 9 0 3.126718 -4.931656 -0.029041 45 6 0 -4.143311 -2.232521 -0.193044 46 6 0 -4.555920 -0.972902 0.206188 47 9 0 -5.800785 -0.580056 -0.090073 48 9 0 -5.006202 -3.006626 -0.861247 49 17 0 2.936208 2.623425 4.144665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123399 0.000000 3 C 3.023422 1.777523 0.000000 4 C 4.016523 2.759635 1.393551 0.000000 5 F 4.335378 2.995684 2.369725 1.337548 0.000000 6 C 5.123197 4.055988 2.419229 1.385649 2.341693 7 F 6.182356 5.097148 3.625406 2.342141 2.666786 8 C 5.452865 4.601603 2.824306 2.420120 3.625391 9 S 7.156654 6.375113 4.598700 4.059600 5.102463 10 S 7.440368 7.202000 5.503854 4.944702 5.863031 11 C 7.773929 7.431276 5.833141 4.911201 5.458893 12 C 8.915332 8.345109 6.738209 5.668974 6.070810 13 F 9.678149 8.971411 7.278870 6.284853 6.818454 14 C 9.474673 8.869065 7.397679 6.189295 6.302692 15 C 9.031908 8.592294 7.294790 6.071204 5.984264 16 C 7.901068 7.702730 6.460415 5.360496 5.353161 17 C 7.212203 7.082152 5.682171 4.738256 5.066183 18 F 6.257220 6.463444 5.188514 4.498186 4.921767 19 F 7.693026 7.709393 6.716405 5.686162 5.475808 20 F 10.651646 9.890754 8.420921 7.166424 7.210175 21 C 4.748336 4.066664 2.420336 2.762341 4.099551 22 C 3.533911 2.777231 1.396183 2.389327 3.621267 23 F 3.385178 3.021621 2.370823 3.621051 4.738010 24 F 5.557463 5.114835 3.628075 4.101479 5.438847 25 S 10.180781 9.719732 8.606602 7.322754 6.958334 26 S 9.724000 8.950546 8.053126 6.697143 6.020869 27 C 8.616361 8.058776 7.420504 6.172208 5.326349 28 C 7.341938 6.708362 6.183047 4.982396 4.029327 29 F 6.979079 6.032053 5.342308 4.041392 3.122368 30 C 6.666488 6.281880 6.077642 5.088830 4.048400 31 F 5.520498 5.069796 5.102153 4.287114 3.167667 32 C 7.406510 7.320129 7.235209 6.341729 5.352434 33 S 7.166159 7.410060 7.695781 7.074747 6.095567 34 S 6.382983 7.170497 7.350374 6.935037 6.292821 35 C 4.605493 5.475782 5.760284 5.548571 5.032356 36 C 4.062884 4.975144 5.685460 5.702999 5.128770 37 F 5.109367 5.930478 6.828937 6.830692 6.109655 38 C 2.770979 3.810939 4.744676 5.048324 4.655536 39 C 1.777760 3.026195 3.634867 4.064397 4.000624 40 C 2.769158 3.773482 3.731720 3.828738 3.862184 41 C 4.064895 4.942641 4.867143 4.649284 4.409225 42 F 5.108380 5.869395 5.424587 4.994144 4.861480 43 F 3.011281 3.855391 3.264620 3.402112 3.866535 44 F 3.014721 3.928655 5.263100 5.749930 5.325860 45 C 8.660160 8.563817 8.305521 7.300063 6.371528 46 C 9.193750 8.883144 8.386685 7.229875 6.360888 47 F 10.463337 10.180613 9.602976 8.411822 7.601559 48 F 9.545979 9.639334 9.466236 8.527971 7.619026 49 Cl 6.988809 5.086886 4.099594 3.582112 3.910958 6 7 8 9 10 6 C 0.000000 7 F 1.337805 0.000000 8 C 1.393093 2.368080 0.000000 9 S 2.765706 3.007086 1.776272 0.000000 10 S 3.756226 3.798881 3.031026 2.122250 0.000000 11 C 3.747454 3.218506 3.667236 3.025329 1.778597 12 C 4.430789 3.571208 4.459102 3.514664 2.779183 13 F 4.940665 4.175666 4.712912 3.347858 3.023782 14 C 5.100529 4.003556 5.443555 4.734556 4.070099 15 C 5.214753 4.141317 5.784161 5.456502 4.606496 16 C 4.634899 3.824348 5.185602 5.140368 4.059022 17 C 3.873795 3.357215 4.130076 4.037464 2.761538 18 F 3.898238 3.800994 4.073077 4.363499 2.996803 19 F 5.259899 4.573100 5.959869 6.207214 5.100573 20 F 6.056736 4.870514 6.400971 5.529928 5.116127 21 C 2.389243 3.620614 1.396516 2.767381 3.854531 22 C 2.760332 4.097854 2.419405 4.057688 5.021645 23 F 4.100042 5.437688 3.629474 5.106190 5.991963 24 F 3.622483 4.739443 2.373984 3.011716 3.990066 25 S 6.640656 5.479238 7.388684 7.152310 6.382681 26 S 6.263790 5.040566 7.304730 7.391776 7.172189 27 C 6.060604 5.068537 7.226525 7.688142 7.368887 28 C 5.087042 4.268769 6.350692 7.086122 6.980376 29 F 4.062482 3.172024 5.372451 6.115402 6.346713 30 C 5.504982 4.981895 6.772545 7.756711 7.585045 31 F 5.000659 4.769227 6.284575 7.518753 7.563803 32 C 6.758701 6.251446 7.962652 8.903937 8.492035 33 S 7.739189 7.483418 8.899282 10.041436 9.611088 34 S 7.531620 7.488866 8.456512 9.583883 8.839600 35 C 6.312279 6.531157 7.180585 8.498768 7.977340 36 C 6.705967 7.082952 7.590793 9.083532 8.815801 37 F 7.882530 8.186437 8.837384 10.340084 10.102298 38 C 6.183472 6.792780 6.960269 8.576656 8.525026 39 C 5.119121 5.880742 5.736622 7.351547 7.306289 40 C 4.578705 5.193746 5.169168 6.606428 6.257314 41 C 5.254308 5.556793 5.985553 7.246644 6.644709 42 F 5.255150 5.354958 5.898605 6.880313 5.953076 43 F 3.853454 4.602348 4.157158 5.502772 5.080959 44 F 7.008773 7.695303 7.771309 9.467846 9.608757 45 C 7.504950 6.807490 8.664529 9.377669 8.800279 46 C 7.209252 6.309478 8.345595 8.838964 8.295311 47 F 8.260853 7.269762 9.327058 9.629865 8.950878 48 F 8.753567 8.089226 9.871394 10.565836 9.835543 49 Cl 3.449566 3.685066 3.868588 4.611099 6.483250 11 12 13 14 15 11 C 0.000000 12 C 1.395656 0.000000 13 F 2.369326 1.338714 0.000000 14 C 2.422014 1.384220 2.342561 0.000000 15 C 2.828069 2.420914 3.628750 1.396400 0.000000 16 C 2.421583 2.760678 4.099135 2.389697 1.395223 17 C 1.395034 2.389137 3.620197 2.763332 2.423178 18 F 2.370917 3.621301 4.737605 4.100885 3.628875 19 F 3.628595 4.099452 5.438048 3.622476 2.371114 20 F 3.627485 2.340536 2.667046 1.337906 2.372339 21 C 4.815624 5.744199 5.961884 6.775154 7.046942 22 C 5.769911 6.745917 7.114447 7.629308 7.704664 23 F 6.927136 7.962497 8.283229 8.899926 8.967351 24 F 5.339231 6.266494 6.287285 7.448728 7.856099 25 S 4.604683 4.062290 5.108594 2.770450 1.777377 26 S 5.479835 4.980039 5.935422 3.815544 3.026996 27 C 5.779873 5.704085 6.847611 4.760148 3.645408 28 C 5.595791 5.747539 6.875007 5.086518 4.095268 29 F 5.090290 5.186128 6.167809 4.705102 4.037815 30 C 6.364044 6.752743 7.930165 6.221356 5.148636 31 F 6.601661 7.146253 8.251916 6.843327 5.919735 32 C 7.213195 7.619753 8.867703 6.982337 5.751745 33 S 8.521879 9.104827 10.364556 8.591515 7.357841 34 S 7.970310 8.805593 10.094612 8.509010 7.283999 35 C 7.377380 8.351798 9.552703 8.297551 7.254859 36 C 8.354132 9.335193 10.470589 9.340981 8.372742 37 F 9.551192 10.465510 11.625781 10.361662 9.322668 38 C 8.306423 9.348939 10.375883 9.530917 8.725204 39 C 7.272129 8.390871 9.347174 8.736697 8.067441 40 C 6.114810 7.274164 8.300741 7.605316 6.893333 41 C 6.173063 7.248217 8.410852 7.355926 6.431038 42 F 5.323907 6.390014 7.612828 6.448160 5.465413 43 F 5.192627 6.446496 7.376723 6.982831 6.459360 44 F 9.469574 10.487608 11.459410 10.687962 9.924231 45 C 7.340979 7.571657 8.832932 6.731591 5.420536 46 C 6.696616 6.700526 7.908517 5.708740 4.442796 47 F 7.262517 7.099355 8.264801 5.952657 4.709369 48 F 8.376134 8.622344 9.905302 7.742135 6.383407 49 Cl 6.540322 6.649869 6.644316 7.165833 7.586528 16 17 18 19 20 16 C 0.000000 17 C 1.386658 0.000000 18 F 2.343135 1.337899 0.000000 19 F 1.339082 2.343669 2.668270 0.000000 20 F 3.621905 4.100888 5.438590 4.740647 0.000000 21 C 6.303243 5.169698 4.806208 6.937731 7.771001 22 C 6.858511 5.849836 5.310927 7.271713 8.663406 23 F 8.055891 6.996975 6.320562 8.403911 9.951827 24 F 7.129268 5.875437 5.488719 7.842822 8.411324 25 S 2.768666 4.064110 5.107586 3.010199 3.014406 26 S 3.772470 4.944549 5.869297 3.846789 3.934191 27 C 3.742518 4.883806 5.438856 3.262097 5.276469 28 C 3.861826 4.692178 5.032619 3.415269 5.783190 29 F 3.897976 4.457995 4.901622 3.876743 5.371044 30 C 4.612916 5.301731 5.301726 3.868819 7.041426 31 F 5.238459 5.620396 5.419131 4.624631 7.739628 32 C 5.187459 6.014347 5.927738 4.160733 7.790058 33 S 6.612678 7.263415 6.896025 5.492955 9.481739 34 S 6.235917 6.633067 5.943985 5.048243 9.591550 35 C 6.096356 6.165686 5.316385 5.159356 9.460409 36 C 7.254619 7.241322 6.382163 6.410438 10.479507 37 F 8.276499 8.400530 7.603457 7.336307 11.444100 38 C 7.590576 7.353542 6.441955 6.950366 10.688924 39 C 6.888092 6.436236 5.463393 6.436488 9.937758 40 C 5.644363 5.183209 4.149248 5.178686 8.853245 41 C 5.174852 5.016177 4.052471 4.418916 8.588430 42 F 4.148808 4.056111 3.096774 3.323602 7.706353 43 F 5.194581 4.441308 3.333062 5.007244 8.263182 44 F 8.836724 8.585359 7.699619 8.228215 11.809336 45 C 5.077698 6.146550 6.258104 4.009482 7.406530 46 C 4.418354 5.640613 6.043184 3.586513 6.230486 47 F 4.933676 6.270615 6.800948 4.174886 6.281887 48 F 6.032580 7.127237 7.164645 4.858646 8.387702 49 Cl 7.485860 6.981470 7.281553 8.190326 7.605016 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 F 2.343639 1.339934 0.000000 24 F 1.339454 2.341163 2.669597 0.000000 25 S 8.654455 9.190686 10.466785 9.545886 0.000000 26 S 8.557054 8.880290 10.182443 9.635028 2.122516 27 C 8.309244 8.393776 9.616598 9.475808 3.023426 28 C 7.320194 7.250609 8.438086 8.555044 4.029726 29 F 6.396967 6.384618 7.627649 7.648838 4.352906 30 C 7.533228 7.238875 8.297682 8.790887 5.133773 31 F 6.854529 6.356888 7.323121 8.145339 6.198813 32 C 8.681721 8.366515 9.357399 9.898505 5.453423 33 S 9.391415 8.858337 9.659908 10.589851 7.151057 34 S 8.789793 8.292834 8.964851 9.839396 7.409582 35 C 7.332605 6.695198 7.277839 8.382794 7.748317 36 C 7.565066 6.700350 7.116012 8.630627 8.887351 37 F 8.825255 7.907664 8.281295 9.912657 9.641836 38 C 6.729000 5.711505 5.971079 7.753468 9.453965 39 C 5.423040 4.449982 4.729977 6.398495 9.024463 40 C 5.079031 4.424596 4.952364 6.046565 7.900354 41 C 6.141016 5.641308 6.286145 7.135862 7.201153 42 F 6.252383 6.043744 6.814711 7.171992 6.255818 43 F 4.021831 3.602045 4.196491 4.879912 7.710667 44 F 7.405233 6.233953 6.300434 8.399748 10.627718 45 C 9.518799 9.363219 10.422256 10.693349 4.736422 46 C 9.357600 9.377497 10.539546 10.507697 3.518622 47 F 10.407080 10.531240 11.716984 11.503301 3.358904 48 F 10.684944 10.506757 11.513090 11.828156 5.535421 49 Cl 4.335104 4.431753 5.379005 5.222149 8.710103 26 27 28 29 30 26 S 0.000000 27 C 1.778513 0.000000 28 C 2.761698 1.395484 0.000000 29 F 2.996955 2.370784 1.337041 0.000000 30 C 4.058979 2.421546 1.386804 2.342880 0.000000 31 F 5.100902 3.628559 2.343738 2.668997 1.338567 32 C 4.605938 2.827598 2.423364 3.628464 1.395213 33 S 6.381827 4.603996 4.064677 5.108043 2.769371 34 S 7.184021 5.490051 4.939817 5.856518 3.760427 35 C 7.414139 5.821296 4.908293 5.453950 3.755240 36 C 8.323110 6.719593 5.654001 6.054029 4.421834 37 F 8.940083 7.248656 6.254012 6.786356 4.911402 38 C 8.853402 7.386250 6.182331 6.293927 5.100366 39 C 8.591124 7.299674 6.086053 5.999115 5.238501 40 C 7.710518 6.476349 5.392333 5.385825 4.678119 41 C 7.080865 5.689618 4.761667 5.087624 3.911751 42 F 6.474515 5.211281 4.542391 4.963023 3.957075 43 F 7.736598 6.751859 5.742092 5.537297 5.323573 44 F 9.870088 8.403275 7.149563 7.191042 6.044238 45 C 4.069649 2.421823 2.764034 4.100752 2.389991 46 C 2.778667 1.395623 2.390013 3.621289 2.761092 47 F 3.022878 2.369170 3.620816 4.737338 4.099418 48 F 5.115623 3.627382 4.101711 5.438583 3.622354 49 Cl 7.733921 7.877819 6.899205 5.590818 7.453551 31 32 33 34 35 31 F 0.000000 32 C 2.370226 0.000000 33 S 3.010621 1.777386 0.000000 34 S 3.814972 3.030333 2.121541 0.000000 35 C 3.242910 3.669935 3.028479 1.778359 0.000000 36 C 3.571029 4.449514 3.508529 2.779856 1.395749 37 F 4.147540 4.685973 3.324880 3.024987 2.369328 38 C 4.013576 5.441802 4.735324 4.070266 2.421886 39 C 4.183611 5.799923 5.469228 4.606429 2.828394 40 C 3.892546 5.214583 5.160674 4.058355 2.421877 41 C 3.418941 4.155418 4.055158 2.760477 1.395117 42 F 3.879567 4.114577 4.388800 2.995070 2.370933 43 F 4.661787 6.003063 6.235000 5.098754 3.628259 44 F 4.861308 6.390442 5.524318 5.116607 3.627348 45 C 3.621922 1.396397 2.769222 3.839044 4.803959 46 C 4.099376 2.420901 4.061331 5.002909 5.753777 47 F 5.437832 3.628789 5.107361 5.967754 6.905575 48 F 4.740124 2.372655 3.012741 3.971907 5.325262 49 Cl 6.822771 8.845689 9.832210 10.171398 8.920911 36 37 38 39 40 36 C 0.000000 37 F 1.338849 0.000000 38 C 1.384093 2.342869 0.000000 39 C 2.421128 3.629183 1.396412 0.000000 40 C 2.760844 4.099429 2.389529 1.395255 0.000000 41 C 2.389232 3.620307 2.763144 2.423419 1.386907 42 F 3.621377 4.737626 4.100705 3.629126 2.343396 43 F 4.099316 5.438034 3.622419 2.371400 1.338794 44 F 2.340288 2.667180 1.337995 2.372318 3.621820 45 C 5.727641 5.934870 6.765250 7.049280 6.313213 46 C 6.725857 7.085226 7.615746 7.703528 6.864794 47 F 7.939221 8.253105 8.882365 8.959670 8.053097 48 F 6.251081 6.265293 7.438367 7.853401 7.130250 49 Cl 8.947694 9.890083 8.247071 7.429962 7.393771 41 42 43 44 45 41 C 0.000000 42 F 1.337892 0.000000 43 F 2.343141 2.667625 0.000000 44 F 4.100786 5.438500 4.740872 0.000000 45 C 5.173720 4.821457 6.959895 7.756646 0.000000 46 C 5.848733 5.320920 7.292257 8.645808 1.384295 47 F 6.986854 6.318008 8.413058 9.931790 2.342746 48 F 5.871248 5.490357 7.851374 8.398970 1.338026 49 Cl 8.157414 8.417369 6.930932 8.633387 9.618499 46 47 48 49 46 C 0.000000 47 F 1.338577 0.000000 48 F 2.340557 2.667267 0.000000 49 Cl 9.196584 10.224008 10.947077 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.161546 4.547714 -0.458640 2 16 0 -2.635384 3.605151 1.384150 3 6 0 -3.076207 1.972899 0.835500 4 6 0 -2.281993 0.876862 1.167028 5 9 0 -1.169849 1.042158 1.891491 6 6 0 -2.630378 -0.403977 0.769406 7 9 0 -1.834446 -1.421574 1.116841 8 6 0 -3.780421 -0.637378 0.018650 9 16 0 -4.277698 -2.288725 -0.406686 10 16 0 -3.217468 -2.604155 -2.217863 11 6 0 -1.629139 -3.122345 -1.607863 12 6 0 -1.462365 -4.327928 -0.924773 13 9 0 -2.516256 -5.121026 -0.695720 14 6 0 -0.218881 -4.725660 -0.464750 15 6 0 0.915245 -3.940986 -0.683790 16 6 0 0.750598 -2.739809 -1.374232 17 6 0 -0.497396 -2.335803 -1.823801 18 9 0 -0.599147 -1.168113 -2.468874 19 9 0 1.803020 -1.944643 -1.605012 20 9 0 -0.121109 -5.886310 0.193522 21 6 0 -4.575247 0.461111 -0.315762 22 6 0 -4.233520 1.738130 0.090624 23 9 0 -5.028747 2.759654 -0.255099 24 9 0 -5.691806 0.294653 -1.036682 25 16 0 2.524425 -4.485646 -0.161344 26 16 0 2.667434 -3.595611 1.760234 27 6 0 3.201281 -1.951419 1.342206 28 6 0 2.371025 -0.855672 1.581769 29 9 0 1.153980 -1.032156 2.106490 30 6 0 2.786146 0.433563 1.283821 31 9 0 1.950937 1.449586 1.532589 32 6 0 4.041158 0.677077 0.725014 33 16 0 4.599096 2.334259 0.406334 34 16 0 3.842191 2.673052 -1.546421 35 6 0 2.175249 3.185117 -1.197627 36 6 0 1.897110 4.372341 -0.518472 37 9 0 2.898683 5.148632 -0.086338 38 6 0 0.594236 4.768531 -0.270951 39 6 0 -0.488019 4.003429 -0.710618 40 6 0 -0.210756 2.822027 -1.399204 41 6 0 1.094968 2.417088 -1.632915 42 9 0 1.302577 1.269263 -2.288164 43 9 0 -1.209484 2.048011 -1.841709 44 9 0 0.388406 5.910299 0.395555 45 6 0 4.869027 -0.420753 0.481445 46 6 0 4.460226 -1.706336 0.791974 47 9 0 5.295006 -2.723527 0.546510 48 9 0 6.082986 -0.247020 -0.053752 49 17 0 -4.131248 -0.572838 3.870757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513195 0.0488957 0.0306292 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9781.3112334945 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9781.1357367055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999683 -0.000194 -0.000376 0.025178 Ang= -2.89 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81401043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 5188. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 5204 5132. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 5188. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2739 1696. Error on total polarization charges = 0.03220 SCF Done: E(RB3LYP) = -6158.91728636 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000100938 0.000051030 0.000044837 2 16 0.000062359 -0.000021156 -0.000009322 3 6 0.000162147 -0.000114326 -0.000047698 4 6 -0.000076503 0.000181708 0.000022301 5 9 -0.000058551 -0.000047614 -0.000029648 6 6 -0.000157095 -0.000135987 -0.000000292 7 9 0.000124332 0.000029300 0.000063468 8 6 0.000028986 0.000106650 0.000025677 9 16 -0.000000115 -0.000100307 -0.000092497 10 16 0.000038193 0.000019954 0.000099201 11 6 0.000035854 -0.000007649 0.000019612 12 6 -0.000036482 -0.000006478 0.000037992 13 9 0.000014623 0.000012947 -0.000018674 14 6 0.000143989 -0.000029421 -0.000025418 15 6 -0.000203862 -0.000016680 -0.000001033 16 6 0.000092363 0.000039541 -0.000005112 17 6 0.000018108 -0.000060097 0.000026102 18 9 -0.000057175 0.000024626 -0.000039310 19 9 -0.000013837 -0.000021792 -0.000018958 20 9 -0.000048519 0.000043315 0.000007682 21 6 -0.000066740 -0.000022116 -0.000001772 22 6 -0.000152397 -0.000000617 0.000055473 23 9 0.000085996 -0.000009464 -0.000004935 24 9 0.000049806 0.000030971 -0.000023662 25 16 0.000049173 0.000008012 0.000036903 26 16 0.000039985 -0.000048828 -0.000050999 27 6 -0.000023984 0.000136816 0.000043677 28 6 -0.000074224 -0.000076317 -0.000009174 29 9 0.000021310 0.000063958 0.000005527 30 6 0.000068096 0.000006055 -0.000048658 31 9 -0.000042111 0.000017847 -0.000002103 32 6 0.000006000 -0.000079572 -0.000052447 33 16 0.000022335 0.000025135 -0.000026276 34 16 -0.000026283 -0.000000619 0.000081971 35 6 -0.000052756 -0.000009998 0.000009200 36 6 0.000081530 -0.000029573 0.000030085 37 9 -0.000018076 0.000011720 0.000006232 38 6 -0.000110296 -0.000011802 -0.000071548 39 6 0.000142991 0.000102970 0.000028428 40 6 -0.000038140 -0.000087183 0.000008792 41 6 -0.000015442 0.000034040 0.000018397 42 9 0.000049736 0.000002763 -0.000018228 43 9 0.000047050 0.000063338 -0.000015544 44 9 0.000035784 -0.000037245 0.000024159 45 6 -0.000025596 0.000143291 0.000035631 46 6 0.000110248 -0.000168923 -0.000012576 47 9 -0.000084861 0.000029995 -0.000045544 48 9 -0.000020467 -0.000029875 -0.000025731 49 17 -0.000026543 -0.000012344 -0.000034187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203862 RMS 0.000063260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185684 RMS 0.000044043 Search for a local minimum. Step number 47 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.58D-05 DEPred=-1.73D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 1.4142D-01 1.2386D-01 Trust test= 1.49D+00 RLast= 4.13D-02 DXMaxT set to 1.24D-01 ITU= 1 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 -1 ITU= -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00385 0.00504 0.00713 0.00853 Eigenvalues --- 0.01234 0.01395 0.01545 0.01634 0.01720 Eigenvalues --- 0.01768 0.01924 0.01986 0.02022 0.02098 Eigenvalues --- 0.02167 0.02204 0.02217 0.02286 0.02294 Eigenvalues --- 0.02328 0.02331 0.02359 0.02371 0.02383 Eigenvalues --- 0.02407 0.02408 0.02427 0.02454 0.02495 Eigenvalues --- 0.02500 0.02526 0.02579 0.02624 0.02641 Eigenvalues --- 0.02661 0.02710 0.02792 0.03047 0.03114 Eigenvalues --- 0.03444 0.03683 0.04434 0.05053 0.09000 Eigenvalues --- 0.09871 0.11062 0.12253 0.13181 0.15884 Eigenvalues --- 0.16959 0.18237 0.21420 0.21713 0.22385 Eigenvalues --- 0.23910 0.24278 0.24591 0.24796 0.24903 Eigenvalues --- 0.24947 0.24956 0.24968 0.24971 0.24991 Eigenvalues --- 0.24996 0.24999 0.25000 0.25002 0.25005 Eigenvalues --- 0.25011 0.25032 0.25050 0.25054 0.25063 Eigenvalues --- 0.25088 0.25173 0.25196 0.25294 0.25406 Eigenvalues --- 0.25588 0.25786 0.26059 0.26308 0.26614 Eigenvalues --- 0.26664 0.27281 0.27669 0.27876 0.28357 Eigenvalues --- 0.28886 0.29127 0.29296 0.29551 0.29825 Eigenvalues --- 0.30043 0.30526 0.31290 0.31359 0.34274 Eigenvalues --- 0.38115 0.42887 0.43489 0.44089 0.44644 Eigenvalues --- 0.44837 0.45063 0.45472 0.45807 0.46667 Eigenvalues --- 0.46962 0.48135 0.48326 0.48665 0.48908 Eigenvalues --- 0.49342 0.49465 0.49790 0.50189 0.50518 Eigenvalues --- 0.50837 0.51062 0.51717 0.52716 0.53345 Eigenvalues --- 0.53977 0.54047 0.54739 0.55066 0.55435 Eigenvalues --- 0.55682 0.56463 0.56525 0.56876 0.56974 Eigenvalues --- 0.57054 0.58137 0.58365 0.59481 0.59684 Eigenvalues --- 0.60948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.07813199D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.40478 -0.01190 0.04437 0.06162 1.22453 RFO-DIIS coefs: -0.29504 0.19097 0.20645 -0.01622 0.00000 Iteration 1 RMS(Cart)= 0.00257280 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01264 -0.00009 -0.00018 -0.00015 -0.00033 4.01231 R2 3.35948 -0.00010 -0.00028 -0.00022 -0.00051 3.35897 R3 3.35903 -0.00004 -0.00003 -0.00016 -0.00020 3.35884 R4 2.63343 0.00016 0.00020 0.00017 0.00037 2.63380 R5 2.63840 -0.00006 -0.00013 -0.00008 -0.00021 2.63820 R6 2.52760 0.00005 0.00006 0.00002 0.00008 2.52768 R7 2.61850 -0.00006 -0.00012 -0.00012 -0.00024 2.61826 R8 2.52809 -0.00010 -0.00019 -0.00003 -0.00021 2.52787 R9 2.63257 0.00005 0.00002 0.00018 0.00021 2.63277 R10 6.51873 -0.00004 -0.00269 0.00034 -0.00234 6.51639 R11 3.35667 -0.00009 -0.00020 -0.00015 -0.00036 3.35631 R12 2.63903 -0.00003 -0.00005 -0.00011 -0.00016 2.63887 R13 4.01047 -0.00008 -0.00050 -0.00022 -0.00072 4.00975 R14 3.36106 0.00001 0.00005 -0.00002 0.00003 3.36109 R15 2.63741 0.00001 0.00005 -0.00005 -0.00000 2.63740 R16 2.63623 0.00003 -0.00001 0.00005 0.00003 2.63626 R17 2.52980 0.00001 -0.00001 0.00002 0.00001 2.52981 R18 2.61580 -0.00002 -0.00003 -0.00005 -0.00008 2.61571 R19 2.63881 0.00004 0.00004 0.00009 0.00013 2.63894 R20 2.52828 0.00006 0.00011 0.00009 0.00019 2.52847 R21 2.63659 0.00005 0.00010 0.00003 0.00013 2.63672 R22 3.35876 -0.00006 -0.00012 -0.00007 -0.00019 3.35857 R23 2.62040 -0.00002 -0.00004 -0.00001 -0.00005 2.62035 R24 2.53050 0.00003 0.00009 0.00003 0.00012 2.53062 R25 2.52826 -0.00003 -0.00007 0.00002 -0.00005 2.52821 R26 2.61350 -0.00002 0.00005 -0.00004 0.00001 2.61351 R27 2.53120 0.00007 0.00007 0.00007 0.00013 2.53133 R28 2.53211 0.00009 0.00010 0.00013 0.00023 2.53234 R29 4.01097 -0.00005 -0.00026 0.00014 -0.00012 4.01085 R30 3.36090 -0.00006 -0.00028 -0.00009 -0.00037 3.36053 R31 2.63708 -0.00003 -0.00003 0.00000 -0.00003 2.63705 R32 2.63735 0.00005 0.00005 0.00011 0.00016 2.63751 R33 2.52664 0.00006 0.00007 0.00009 0.00016 2.52681 R34 2.62068 0.00000 -0.00005 0.00002 -0.00003 2.62065 R35 2.52952 -0.00004 -0.00007 -0.00000 -0.00007 2.52946 R36 2.63657 0.00000 -0.00002 0.00005 0.00003 2.63660 R37 3.35877 -0.00003 -0.00000 -0.00018 -0.00019 3.35858 R38 2.63881 0.00004 0.00006 -0.00001 0.00006 2.63886 R39 4.00913 -0.00007 -0.00027 -0.00015 -0.00042 4.00871 R40 3.36061 0.00002 -0.00000 0.00004 0.00004 3.36065 R41 2.63758 0.00005 0.00008 0.00003 0.00011 2.63769 R42 2.63639 0.00005 0.00000 0.00007 0.00007 2.63646 R43 2.53006 -0.00000 -0.00002 0.00000 -0.00002 2.53004 R44 2.61556 -0.00003 -0.00007 -0.00012 -0.00019 2.61536 R45 2.63884 0.00005 0.00013 0.00005 0.00018 2.63902 R46 2.52844 0.00006 0.00011 0.00006 0.00017 2.52861 R47 2.63665 -0.00002 -0.00002 0.00003 0.00001 2.63666 R48 2.62087 0.00000 -0.00001 0.00008 0.00007 2.62094 R49 2.52995 0.00008 0.00015 0.00005 0.00020 2.53016 R50 2.52825 -0.00002 -0.00006 0.00001 -0.00004 2.52821 R51 2.61594 -0.00007 -0.00011 -0.00011 -0.00022 2.61571 R52 2.52850 0.00004 0.00009 0.00003 0.00012 2.52863 R53 2.52954 0.00010 0.00015 0.00010 0.00025 2.52979 A1 1.76927 -0.00007 0.00008 -0.00013 -0.00005 1.76922 A2 1.76714 -0.00014 -0.00027 -0.00084 -0.00111 1.76603 A3 2.10303 0.00004 0.00025 0.00033 0.00059 2.10361 A4 2.12310 -0.00000 -0.00002 -0.00027 -0.00029 2.12281 A5 2.05679 -0.00004 -0.00024 -0.00004 -0.00029 2.05650 A6 2.10080 0.00000 -0.00024 0.00012 -0.00012 2.10068 A7 2.11234 0.00001 0.00015 0.00004 0.00019 2.11252 A8 2.06998 -0.00001 0.00009 -0.00015 -0.00007 2.06992 A9 2.07031 0.00005 0.00021 0.00004 0.00026 2.07057 A10 2.11422 -0.00003 -0.00002 -0.00009 -0.00011 2.11411 A11 1.46726 -0.00001 0.00006 0.00035 0.00041 1.46767 A12 2.09864 -0.00002 -0.00020 0.00005 -0.00014 2.09850 A13 1.55893 -0.00004 -0.00118 -0.00106 -0.00224 1.55669 A14 1.68820 0.00002 -0.00003 0.00061 0.00058 1.68878 A15 2.11287 0.00006 0.00027 0.00006 0.00034 2.11321 A16 2.05682 0.00001 -0.00004 0.00006 0.00002 2.05684 A17 2.11133 -0.00007 -0.00023 -0.00008 -0.00032 2.11102 A18 1.77488 0.00015 -0.00014 0.00009 -0.00005 1.77483 A19 1.76883 0.00007 0.00028 -0.00015 0.00014 1.76897 A20 2.12497 -0.00005 -0.00003 -0.00005 -0.00008 2.12490 A21 2.10264 0.00007 0.00005 0.00008 0.00014 2.10278 A22 2.05539 -0.00001 -0.00003 -0.00004 -0.00007 2.05532 A23 2.09604 -0.00003 0.00000 -0.00004 -0.00004 2.09600 A24 2.11555 0.00002 -0.00003 0.00001 -0.00002 2.11553 A25 2.07158 0.00002 0.00003 0.00003 0.00006 2.07164 A26 2.11299 0.00002 0.00015 0.00010 0.00024 2.11323 A27 2.06966 -0.00000 -0.00005 -0.00009 -0.00013 2.06953 A28 2.10053 -0.00002 -0.00011 -0.00001 -0.00012 2.10041 A29 2.05506 -0.00006 -0.00021 -0.00016 -0.00036 2.05469 A30 2.11416 0.00009 -0.00002 0.00004 0.00003 2.11419 A31 2.11311 -0.00003 0.00022 0.00013 0.00035 2.11346 A32 2.11470 0.00004 0.00012 0.00008 0.00020 2.11489 A33 2.09875 -0.00003 -0.00002 -0.00002 -0.00004 2.09871 A34 2.06969 -0.00002 -0.00009 -0.00006 -0.00015 2.06953 A35 2.11261 -0.00001 0.00001 0.00000 0.00001 2.11262 A36 2.10020 0.00004 0.00002 0.00002 0.00005 2.10025 A37 2.07037 -0.00003 -0.00003 -0.00003 -0.00006 2.07032 A38 2.11217 0.00001 -0.00002 -0.00002 -0.00004 2.11214 A39 2.10084 0.00001 0.00015 -0.00002 0.00013 2.10097 A40 2.07017 -0.00002 -0.00014 0.00004 -0.00010 2.07007 A41 2.11396 0.00003 0.00016 0.00005 0.00022 2.11418 A42 2.09602 0.00000 0.00008 -0.00005 0.00004 2.09605 A43 2.07314 -0.00003 -0.00025 -0.00001 -0.00025 2.07289 A44 1.77074 -0.00010 -0.00006 0.00025 0.00020 1.77094 A45 1.76715 0.00007 0.00028 -0.00004 0.00025 1.76740 A46 2.10246 -0.00009 -0.00017 0.00004 -0.00014 2.10232 A47 2.12443 0.00013 0.00035 0.00008 0.00044 2.12487 A48 2.05611 -0.00004 -0.00018 -0.00011 -0.00029 2.05582 A49 2.10051 -0.00006 -0.00001 -0.00008 -0.00009 2.10043 A50 2.11179 0.00004 0.00015 0.00006 0.00021 2.11200 A51 2.07088 0.00002 -0.00015 0.00003 -0.00012 2.07076 A52 2.07024 -0.00000 -0.00009 0.00006 -0.00003 2.07020 A53 2.11480 -0.00001 0.00001 -0.00001 0.00001 2.11480 A54 2.09811 0.00002 0.00008 -0.00005 0.00003 2.09814 A55 2.11403 0.00002 0.00006 -0.00019 -0.00013 2.11390 A56 2.05548 -0.00003 -0.00014 -0.00003 -0.00017 2.05531 A57 2.11255 0.00001 0.00007 0.00023 0.00031 2.11286 A58 1.77413 -0.00001 0.00016 -0.00044 -0.00028 1.77384 A59 1.77202 0.00010 0.00057 -0.00013 0.00044 1.77246 A60 2.12604 -0.00004 0.00021 -0.00004 0.00017 2.12621 A61 2.10146 0.00007 -0.00013 0.00006 -0.00007 2.10139 A62 2.05531 -0.00003 -0.00010 -0.00001 -0.00011 2.05520 A63 2.09575 -0.00002 -0.00003 -0.00003 -0.00006 2.09569 A64 2.11540 0.00001 -0.00003 -0.00000 -0.00003 2.11537 A65 2.07202 0.00001 0.00006 0.00003 0.00009 2.07211 A66 2.11344 0.00002 0.00017 0.00009 0.00026 2.11371 A67 2.06935 -0.00000 -0.00011 -0.00001 -0.00011 2.06924 A68 2.10037 -0.00001 -0.00006 -0.00009 -0.00015 2.10022 A69 2.11438 0.00006 0.00015 -0.00016 -0.00001 2.11437 A70 2.11327 -0.00004 0.00005 0.00022 0.00027 2.11354 A71 2.05477 -0.00002 -0.00021 -0.00006 -0.00028 2.05450 A72 2.11469 0.00003 0.00010 0.00000 0.00010 2.11479 A73 2.09949 -0.00004 0.00001 -0.00004 -0.00003 2.09947 A74 2.06897 0.00001 -0.00011 0.00003 -0.00007 2.06890 A75 2.11261 -0.00000 0.00007 -0.00001 0.00006 2.11267 A76 2.10013 0.00005 0.00007 -0.00007 0.00001 2.10013 A77 2.07045 -0.00004 -0.00015 0.00008 -0.00007 2.07038 A78 2.11288 0.00003 0.00009 0.00002 0.00011 2.11299 A79 2.10085 -0.00003 -0.00011 -0.00004 -0.00015 2.10070 A80 2.06945 -0.00000 0.00002 0.00002 0.00003 2.06948 A81 2.11521 0.00000 0.00006 0.00007 0.00013 2.11535 A82 2.09602 0.00000 -0.00005 -0.00004 -0.00008 2.09594 A83 2.07192 -0.00001 -0.00002 -0.00004 -0.00005 2.07187 D1 -1.43529 0.00017 0.00135 -0.00003 0.00132 -1.43396 D2 -1.61960 0.00007 0.00092 0.00008 0.00101 -1.61859 D3 1.56484 0.00007 0.00112 0.00039 0.00151 1.56635 D4 1.97119 0.00001 -0.00056 0.00057 -0.00000 1.97119 D5 -1.19590 0.00000 -0.00076 0.00129 0.00052 -1.19538 D6 -0.01189 -0.00003 0.00003 0.00013 0.00016 -0.01173 D7 3.11737 -0.00002 -0.00069 0.00074 0.00005 3.11742 D8 -3.12893 -0.00002 0.00022 -0.00056 -0.00034 -3.12927 D9 0.00033 -0.00002 -0.00050 0.00005 -0.00045 -0.00012 D10 -3.12665 0.00001 0.00048 -0.00103 -0.00055 -3.12720 D11 0.02698 0.00000 -0.00012 -0.00036 -0.00048 0.02650 D12 -0.00990 0.00001 0.00029 -0.00032 -0.00003 -0.00993 D13 -3.13946 -0.00000 -0.00031 0.00035 0.00004 -3.13942 D14 -3.13899 0.00006 0.00166 0.00009 0.00174 -3.13724 D15 0.00714 0.00001 0.00032 -0.00003 0.00029 0.00743 D16 -1.63854 -0.00000 0.00032 -0.00095 -0.00064 -1.63917 D17 -0.00952 0.00006 0.00095 0.00069 0.00164 -0.00788 D18 3.13661 0.00002 -0.00039 0.00057 0.00019 3.13680 D19 1.49093 0.00000 -0.00039 -0.00035 -0.00074 1.49019 D20 -3.07659 0.00002 0.00004 -0.00039 -0.00035 -3.07694 D21 -0.00496 0.00001 0.00009 0.00026 0.00034 -0.00462 D22 0.06961 -0.00003 -0.00132 -0.00050 -0.00182 0.06779 D23 3.14124 -0.00004 -0.00127 0.00014 -0.00113 3.14011 D24 -1.55615 0.00001 0.00010 0.00037 0.00047 -1.55568 D25 1.51548 0.00000 0.00014 0.00102 0.00116 1.51664 D26 -1.53245 0.00001 0.00117 -0.00008 0.00109 -1.53136 D27 1.68129 0.00001 0.00112 -0.00075 0.00037 1.68166 D28 -0.00461 -0.00003 -0.00029 -0.00052 -0.00082 -0.00543 D29 3.14099 -0.00000 -0.00041 -0.00011 -0.00052 3.14047 D30 3.06709 -0.00003 -0.00023 0.00013 -0.00010 3.06698 D31 -0.07050 -0.00000 -0.00035 0.00054 0.00019 -0.07031 D32 1.46525 0.00009 0.00011 -0.00026 -0.00014 1.46510 D33 1.15972 -0.00003 0.00053 -0.00151 -0.00098 1.15875 D34 -2.00282 -0.00006 0.00003 -0.00168 -0.00165 -2.00447 D35 -0.01677 -0.00001 0.00010 -0.00002 0.00008 -0.01669 D36 3.13189 -0.00002 -0.00028 -0.00004 -0.00033 3.13156 D37 -3.13796 0.00002 0.00058 0.00015 0.00073 -3.13723 D38 0.01070 0.00001 0.00020 0.00013 0.00033 0.01103 D39 -3.12140 0.00002 0.00029 0.00013 0.00041 -3.12098 D40 0.02425 -0.00002 -0.00038 -0.00002 -0.00040 0.02385 D41 0.00007 -0.00001 -0.00019 -0.00004 -0.00023 -0.00016 D42 -3.13748 -0.00005 -0.00086 -0.00019 -0.00104 -3.13852 D43 -0.01436 -0.00000 -0.00008 -0.00014 -0.00022 -0.01458 D44 3.13197 0.00001 0.00049 -0.00000 0.00049 3.13246 D45 3.13420 -0.00002 -0.00045 -0.00016 -0.00062 3.13358 D46 -0.00266 -0.00000 0.00012 -0.00002 0.00010 -0.00256 D47 0.00676 -0.00000 -0.00006 0.00006 0.00000 0.00676 D48 -3.09085 -0.00001 0.00013 -0.00046 -0.00033 -3.09118 D49 -3.13966 -0.00002 -0.00064 -0.00008 -0.00072 -3.14038 D50 0.04592 -0.00003 -0.00045 -0.00061 -0.00105 0.04487 D51 0.00400 -0.00000 0.00007 0.00003 0.00009 0.00409 D52 3.13465 0.00001 0.00043 0.00021 0.00064 3.13529 D53 3.10163 0.00001 -0.00013 0.00055 0.00042 3.10205 D54 -0.05090 0.00003 0.00023 0.00073 0.00096 -0.04994 D55 -1.62525 0.00003 -0.00157 0.00077 -0.00079 -1.62604 D56 1.56179 0.00002 -0.00135 0.00023 -0.00112 1.56068 D57 -0.00744 0.00001 0.00006 -0.00004 0.00002 -0.00741 D58 3.13018 0.00005 0.00071 0.00011 0.00082 3.13100 D59 -3.13827 -0.00001 -0.00030 -0.00022 -0.00052 -3.13878 D60 -0.00065 0.00003 0.00035 -0.00007 0.00028 -0.00037 D61 0.01223 0.00002 0.00011 0.00057 0.00068 0.01291 D62 -3.14124 0.00002 0.00070 -0.00009 0.00061 -3.14063 D63 -3.13329 -0.00000 0.00022 0.00016 0.00039 -3.13291 D64 -0.00358 0.00000 0.00081 -0.00050 0.00031 -0.00326 D65 -1.44629 0.00014 0.00063 0.00019 0.00083 -1.44546 D66 1.99205 -0.00001 0.00024 0.00014 0.00038 1.99243 D67 -1.17052 -0.00001 0.00044 0.00046 0.00090 -1.16963 D68 -0.02119 -0.00002 0.00004 0.00031 0.00035 -0.02084 D69 3.11988 -0.00001 0.00045 0.00041 0.00086 3.12074 D70 3.14058 -0.00002 -0.00016 -0.00000 -0.00016 3.14042 D71 -0.00154 -0.00001 0.00026 0.00010 0.00036 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1.46504 0.00019 0.00032 -0.00028 0.00003 1.46507 D91 1.14184 0.00004 -0.00200 -0.00041 -0.00241 1.13943 D92 -2.02975 0.00001 -0.00288 -0.00029 -0.00318 -2.03293 D93 -0.02315 -0.00003 -0.00030 -0.00016 -0.00046 -0.02360 D94 3.12481 -0.00003 -0.00050 -0.00016 -0.00065 3.12416 D95 -3.13550 0.00000 0.00056 -0.00027 0.00029 -3.13521 D96 0.01245 -0.00000 0.00037 -0.00027 0.00010 0.01255 D97 -3.11144 0.00002 0.00031 0.00006 0.00037 -3.11107 D98 0.02968 0.00000 0.00041 -0.00030 0.00011 0.02980 D99 0.00135 -0.00001 -0.00053 0.00017 -0.00036 0.00098 D100 -3.14071 -0.00003 -0.00043 -0.00018 -0.00062 -3.14133 D101 -0.01727 0.00002 0.00001 0.00015 0.00016 -0.01711 D102 3.13092 0.00001 0.00013 0.00009 0.00022 3.13114 D103 3.13060 0.00001 -0.00018 0.00015 -0.00003 3.13057 D104 -0.00439 -0.00000 -0.00006 0.00009 0.00003 -0.00436 D105 -3.09242 -0.00002 -0.00006 0.00037 0.00031 -3.09211 D106 0.00772 -0.00002 -0.00024 0.00008 -0.00016 0.00756 D107 0.04245 -0.00000 -0.00017 0.00043 0.00026 0.04271 D108 -3.14060 -0.00000 -0.00035 0.00014 -0.00021 -3.14081 D109 3.10623 0.00001 -0.00011 -0.00048 -0.00058 3.10565 D110 -0.04349 0.00002 0.00006 -0.00042 -0.00036 -0.04385 D111 0.00607 0.00000 0.00007 -0.00018 -0.00010 0.00596 D112 3.13953 0.00002 0.00024 -0.00012 0.00012 3.13964 D113 -0.01067 0.00001 0.00032 0.00006 0.00037 -0.01030 D114 3.13138 0.00003 0.00022 0.00040 0.00062 3.13200 D115 3.13892 -0.00000 0.00016 -0.00000 0.00016 3.13907 D116 -0.00222 0.00001 0.00006 0.00035 0.00040 -0.00181 D117 0.01490 0.00000 0.00005 -0.00006 -0.00001 0.01489 D118 -3.13421 0.00000 -0.00047 -0.00005 -0.00052 -3.13472 D119 -3.13262 -0.00001 0.00014 -0.00002 0.00012 -3.13250 D120 0.00145 -0.00001 -0.00038 -0.00001 -0.00039 0.00106 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009217 0.001800 NO RMS Displacement 0.002573 0.001200 NO Predicted change in Energy=-1.236392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.510072 -2.303720 -0.552769 2 16 0 4.241112 -1.430155 1.363639 3 6 0 3.716314 0.210202 0.924277 4 6 0 2.420773 0.638800 1.207848 5 9 0 1.551180 -0.185059 1.803003 6 6 0 2.009246 1.924463 0.895777 7 9 0 0.756519 2.286696 1.193911 8 6 0 2.873246 2.827933 0.280748 9 16 0 2.376818 4.504581 -0.030508 10 16 0 1.448783 4.332446 -1.930891 11 6 0 -0.190853 3.816051 -1.474395 12 6 0 -1.055308 4.654768 -0.769325 13 9 0 -0.652582 5.877210 -0.401071 14 6 0 -2.333384 4.245743 -0.429968 15 6 0 -2.808019 2.984746 -0.797021 16 6 0 -1.947221 2.149324 -1.509714 17 6 0 -0.662523 2.554622 -1.838388 18 9 0 0.123951 1.707713 -2.512261 19 9 0 -2.347817 0.926616 -1.880958 20 9 0 -3.114190 5.088638 0.255697 21 6 0 4.170406 2.397881 -0.006401 22 6 0 4.584707 1.118334 0.315826 23 9 0 5.839873 0.753354 0.020699 24 9 0 5.042635 3.224448 -0.598285 25 16 0 -4.473872 2.486870 -0.428557 26 16 0 -4.217056 1.498178 1.431908 27 6 0 -3.698112 -0.116863 0.898289 28 6 0 -2.412217 -0.577089 1.184632 29 9 0 -1.547240 0.201237 1.843371 30 6 0 -2.003655 -1.843909 0.795490 31 9 0 -0.759353 -2.236224 1.094595 32 6 0 -2.859309 -2.695499 0.095981 33 16 0 -2.358066 -4.343053 -0.343413 34 16 0 -1.410114 -4.017499 -2.213008 35 6 0 0.225398 -3.538740 -1.704552 36 6 0 1.078483 -4.422772 -1.041971 37 9 0 0.664232 -5.661507 -0.747990 38 6 0 2.356362 -4.043011 -0.670166 39 6 0 2.844031 -2.767674 -0.963300 40 6 0 1.995592 -1.887186 -1.635340 41 6 0 0.709439 -2.262610 -1.993780 42 9 0 -0.064625 -1.373942 -2.627017 43 9 0 2.409503 -0.650911 -1.940235 44 9 0 3.125203 -4.929053 -0.026520 45 6 0 -4.144316 -2.232016 -0.193755 46 6 0 -4.556726 -0.972935 0.206966 47 9 0 -5.801601 -0.579508 -0.089078 48 9 0 -5.007392 -3.005361 -0.862731 49 17 0 2.932974 2.625843 4.143198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123223 0.000000 3 C 3.021840 1.777420 0.000000 4 C 4.015392 2.760160 1.393749 0.000000 5 F 4.335139 2.996505 2.369852 1.337590 0.000000 6 C 5.121519 4.056302 2.419419 1.385523 2.341574 7 F 6.181583 5.097664 3.625592 2.342114 2.666843 8 C 5.450488 4.601633 2.824431 2.420030 3.625360 9 S 7.153775 6.374977 4.598648 4.059522 5.102565 10 S 7.437030 7.201292 5.503325 4.943629 5.861766 11 C 7.771724 7.430979 5.832816 4.910188 5.457555 12 C 8.912962 8.344332 6.737272 5.667481 6.069149 13 F 9.674897 8.969952 7.277279 6.282919 6.816569 14 C 9.473302 8.868870 7.397191 6.188255 6.301429 15 C 9.032275 8.593605 7.295745 6.071510 5.984179 16 C 7.902023 7.704823 6.462209 5.361548 5.353713 17 C 7.211937 7.083577 5.683559 4.738844 5.066168 18 F 6.258535 6.466826 5.192053 4.500798 4.923523 19 F 7.696089 7.713350 6.719842 5.688850 5.478099 20 F 10.650350 9.890535 8.420329 7.165436 7.209141 21 C 4.745413 4.066432 2.420393 2.762241 4.099495 22 C 3.531357 2.776827 1.396074 2.389197 3.621162 23 F 3.382741 3.021132 2.370859 3.621145 4.738156 24 F 5.553948 5.114383 3.628085 4.101444 5.438858 25 S 10.182162 9.721420 8.607702 7.323205 6.958471 26 S 9.723998 8.951000 8.053256 6.696978 6.020261 27 C 8.617552 8.060557 7.421683 6.173137 5.327122 28 C 7.342881 6.710183 6.184376 4.983646 4.030457 29 F 6.979064 6.032960 5.343203 4.042337 3.122669 30 C 6.667673 6.284195 6.078981 5.090133 4.050150 31 F 5.521341 5.072158 5.103490 4.288566 3.169808 32 C 7.408248 7.322843 7.236573 6.342954 5.354311 33 S 7.167568 7.412703 7.696575 7.075492 6.097395 34 S 6.382948 7.170991 7.348216 6.932466 6.291678 35 C 4.605465 5.475937 5.757760 5.545592 5.030688 36 C 4.062696 4.974428 5.682317 5.699381 5.125966 37 F 5.109142 5.929366 6.825588 6.826757 6.106204 38 C 2.770809 3.809942 4.741470 5.044843 4.652814 39 C 1.777492 3.025795 3.632019 4.061662 3.999224 40 C 2.769127 3.774270 3.729820 3.826893 3.862246 41 C 4.064851 4.943477 4.865301 4.647287 4.409117 42 F 5.108312 5.870935 5.423717 4.993449 4.863060 43 F 3.011516 3.857149 3.264154 3.402045 3.868536 44 F 3.014493 3.926841 5.259788 5.746380 5.322611 45 C 8.662128 8.566439 8.306861 7.301129 6.373049 46 C 9.195380 8.885320 8.387941 7.230834 6.361965 47 F 10.465110 10.182833 9.604231 8.412713 7.602562 48 F 9.548324 9.642242 9.467645 8.529060 7.620703 49 Cl 6.988558 5.088054 4.100048 3.581475 3.909864 6 7 8 9 10 6 C 0.000000 7 F 1.337692 0.000000 8 C 1.393203 2.367981 0.000000 9 S 2.765886 3.007256 1.776083 0.000000 10 S 3.755336 3.798514 3.030511 2.121870 0.000000 11 C 3.746500 3.218121 3.666825 3.025198 1.778612 12 C 4.429290 3.569983 4.457971 3.513957 2.779136 13 F 4.938760 4.173886 4.711096 3.346445 3.023636 14 C 5.099449 4.002793 5.442821 4.734192 4.070022 15 C 5.214960 4.142103 5.784716 5.457103 4.606769 16 C 4.635793 3.826052 5.186826 5.141265 4.059096 17 C 3.874417 3.358616 4.131234 4.038362 2.761671 18 F 3.900775 3.804087 4.076078 4.365430 2.997064 19 F 5.262124 4.576193 5.962170 6.208718 5.100622 20 F 6.055683 4.869653 6.400063 5.529395 5.116026 21 C 2.389280 3.620460 1.396432 2.766898 3.854016 22 C 2.760288 4.097697 2.419309 4.057264 5.021182 23 F 4.100118 5.437652 3.629378 5.105593 5.991684 24 F 3.622655 4.739423 2.374062 3.011260 3.989896 25 S 6.640857 5.479915 7.389153 7.152731 6.382868 26 S 6.263864 5.041315 7.305190 7.392990 7.172393 27 C 6.061432 5.070328 7.227443 7.689291 7.368252 28 C 5.088274 4.271094 6.351952 7.087651 6.979781 29 F 4.063993 3.174625 5.374199 6.117878 6.347290 30 C 5.505821 4.983894 6.773125 7.757200 7.582865 31 F 5.001598 4.771220 6.285205 7.519301 7.561538 32 C 6.759183 6.253154 7.962702 8.903605 8.488809 33 S 7.738913 7.484490 8.898272 10.039805 9.606065 34 S 7.527515 7.486273 8.451386 9.577579 8.830315 35 C 6.307965 6.528315 7.175447 8.492706 7.968907 36 C 6.701386 7.079533 7.585741 9.077795 8.808015 37 F 7.877689 8.182508 8.832250 10.334267 10.094250 38 C 6.179273 6.789659 6.955665 8.571518 8.518298 39 C 5.115582 5.878599 5.732305 7.346705 7.300319 40 C 4.575523 5.192423 5.164689 6.601175 6.250614 41 C 5.250774 5.555158 5.980733 7.240820 6.636667 42 F 5.252666 5.354815 5.894229 6.874557 5.944566 43 F 3.851717 4.602691 4.153334 5.497930 5.075128 44 F 7.004761 7.692019 7.767157 9.463274 9.602728 45 C 7.505313 6.809006 8.664549 9.377291 8.797304 46 C 7.209811 6.311089 8.346049 8.839323 8.293591 47 F 8.261304 7.271185 9.327400 9.630054 8.949170 48 F 8.753784 8.090632 9.871135 10.564961 9.831916 49 Cl 3.448325 3.681068 3.868194 4.610725 6.481502 11 12 13 14 15 11 C 0.000000 12 C 1.395654 0.000000 13 F 2.369302 1.338718 0.000000 14 C 2.421962 1.384176 2.342567 0.000000 15 C 2.828332 2.421102 3.628917 1.396467 0.000000 16 C 2.421581 2.760604 4.099063 2.389550 1.395290 17 C 1.395051 2.389097 3.620162 2.763207 2.423346 18 F 2.370940 3.621271 4.737598 4.100736 3.628954 19 F 3.628584 4.099442 5.438039 3.622456 2.371203 20 F 3.627478 2.340494 2.666966 1.338008 2.372408 21 C 4.815267 5.743141 5.960093 6.774459 7.047546 22 C 5.769623 6.744900 7.112667 7.628688 7.705473 23 F 6.927127 7.961701 8.281532 8.899552 8.968490 24 F 5.339191 6.265777 6.285820 7.448290 7.856826 25 S 4.604862 4.062326 5.108564 2.770438 1.777277 26 S 5.479913 4.980576 5.936431 3.816270 3.027110 27 C 5.779127 5.703842 6.847810 4.760156 3.645040 28 C 5.595049 5.747302 6.875228 5.086538 4.095153 29 F 5.090603 5.186724 6.168842 4.705754 4.038459 30 C 6.361900 6.751355 7.929239 6.220477 5.147718 31 F 6.599465 7.144757 8.250832 6.842351 5.918933 32 C 7.210203 7.617716 8.866118 6.980979 5.750241 33 S 8.517448 9.101613 10.361747 8.589268 7.355601 34 S 7.962202 8.798768 10.087728 8.503696 7.279464 35 C 7.370156 8.345563 9.546206 8.292775 7.251283 36 C 8.347240 9.328940 10.464080 9.335874 8.368764 37 F 9.543739 10.458623 11.618793 10.355696 9.317544 38 C 8.300599 9.343483 10.370002 9.526535 8.722172 39 C 7.267543 8.386603 9.342185 8.733733 8.066204 40 C 6.110104 7.270153 8.295909 7.603011 6.892981 41 C 6.166880 7.243185 8.405266 7.352751 6.429579 42 F 5.317941 6.385750 7.607873 6.446329 5.465643 43 F 5.189664 6.444080 7.373043 6.982343 6.461229 44 F 9.464112 10.482273 11.453701 10.683437 9.920938 45 C 7.338190 7.569745 8.831463 6.730278 5.418877 46 C 6.694940 6.699561 7.908006 5.708199 4.441757 47 F 7.260891 7.098428 8.264318 5.952124 4.708145 48 F 8.372864 8.620050 9.903412 7.740550 6.381453 49 Cl 6.536990 6.644983 6.639125 7.160478 7.582451 16 17 18 19 20 16 C 0.000000 17 C 1.386630 0.000000 18 F 2.343048 1.337872 0.000000 19 F 1.339146 2.343594 2.668012 0.000000 20 F 3.621887 4.100866 5.438548 4.740786 0.000000 21 C 6.304529 5.170875 4.809310 6.940159 7.770084 22 C 6.860147 5.851238 5.314489 7.274785 8.662560 23 F 8.057899 6.998709 6.324434 8.407413 9.951139 24 F 7.130545 5.876678 5.491561 7.845002 8.410605 25 S 2.768899 4.064308 5.107728 3.010643 3.014322 26 S 3.772172 4.944251 5.868962 3.846534 3.935885 27 C 3.741617 4.882728 5.437747 3.261344 5.277417 28 C 3.861224 4.691236 5.031848 3.415132 5.784130 29 F 3.898487 4.458306 4.902436 3.877851 5.372404 30 C 4.611188 5.299341 5.299240 3.867509 7.041652 31 F 5.237030 5.618182 5.417036 4.623926 7.739677 32 C 5.184830 6.010942 5.923769 4.158080 7.789946 33 S 6.609086 7.258632 6.890289 5.489405 9.480900 34 S 6.229993 6.625105 5.934725 5.043195 9.587498 35 C 6.091987 6.159170 5.309233 5.156739 9.456590 36 C 7.250249 7.235289 6.376184 6.407759 10.475179 37 F 8.270972 8.393689 7.596707 7.332082 11.438946 38 C 7.587534 7.348957 6.437997 6.949281 10.685091 39 C 6.887055 6.433392 5.461429 6.437792 9.935190 40 C 5.644021 5.180392 4.146726 5.181024 8.851442 41 C 5.172748 5.011203 4.046614 4.419356 8.586102 42 F 4.148004 4.051300 3.089551 3.325979 7.705506 43 F 5.196894 4.441077 3.333778 5.012404 8.262913 44 F 8.833616 8.581091 7.696303 8.226892 11.805245 45 C 5.074949 6.143257 6.254202 4.006373 7.406426 46 C 4.416447 5.638435 6.040597 3.584272 6.231048 47 F 4.931630 6.268411 6.798188 4.172274 6.282430 48 F 6.029428 7.123427 7.159937 4.854953 8.387366 49 Cl 7.483233 6.979401 7.282081 8.189297 7.599093 21 22 23 24 25 21 C 0.000000 22 C 1.383010 0.000000 23 F 2.343571 1.340058 0.000000 24 F 1.339524 2.341156 2.669277 0.000000 25 S 8.655038 9.191564 10.468059 9.546556 0.000000 26 S 8.557319 8.880369 10.182736 9.635536 2.122451 27 C 8.309992 8.394645 9.617724 9.476537 3.023532 28 C 7.321197 7.251636 8.439302 8.556009 4.029969 29 F 6.398310 6.385549 7.628658 7.650356 4.353269 30 C 7.533580 7.239577 8.298615 8.790964 5.133800 31 F 6.854899 6.357556 7.323976 8.145418 6.198811 32 C 8.681583 8.367020 9.358206 9.897903 5.453339 33 S 9.390140 8.857960 9.659822 10.587843 7.150646 34 S 8.784556 8.289129 8.961741 9.833163 7.407948 35 C 7.327365 6.691326 7.274675 8.376772 7.747211 36 C 7.560006 6.696347 7.112832 8.625040 8.885273 37 F 8.820257 7.903675 8.278199 9.907220 9.638371 38 C 6.724316 5.707643 5.968020 7.748366 9.452503 39 C 5.418291 4.446029 4.726622 6.393169 9.024848 40 C 5.073959 4.420828 4.949082 6.040592 7.902067 41 C 6.135808 5.637621 6.282955 7.129642 7.202375 42 F 6.247381 6.040535 6.811673 7.165546 6.259437 43 F 4.016918 3.598827 4.193407 4.873666 7.714383 44 F 7.401136 6.230429 6.297730 8.395417 10.625605 45 C 9.518700 9.363780 10.423170 10.692835 4.736203 46 C 9.357925 9.378223 10.540591 10.507815 3.518665 47 F 10.407334 10.531952 11.718042 11.503340 3.358687 48 F 10.684582 10.507246 11.513972 11.827235 5.535137 49 Cl 4.336170 4.432784 5.380640 5.224046 8.705264 26 27 28 29 30 26 S 0.000000 27 C 1.778316 0.000000 28 C 2.761399 1.395467 0.000000 29 F 2.996543 2.370784 1.337128 0.000000 30 C 4.058782 2.421661 1.386790 2.342859 0.000000 31 F 5.100514 3.628572 2.343670 2.668829 1.338530 32 C 4.605986 2.827836 2.423368 3.628495 1.395228 33 S 6.381817 4.604154 4.064522 5.107841 2.769193 34 S 7.182412 5.489087 4.938076 5.854122 3.758703 35 C 7.412377 5.820478 4.906707 5.451370 3.753844 36 C 8.319883 6.717241 5.650843 6.049883 4.418866 37 F 8.935324 7.244540 6.249069 6.780673 4.906527 38 C 8.850611 7.384535 6.179987 6.290439 5.098426 39 C 8.590312 7.300134 6.086084 5.997924 5.238964 40 C 7.711401 6.478549 5.394199 5.386520 4.680255 41 C 7.081612 5.691644 4.763195 5.087915 3.913594 42 F 6.478166 5.216346 4.546959 4.966257 3.961598 43 F 7.739588 6.756138 5.746236 5.540546 5.327607 44 F 9.866361 8.400600 7.146293 7.186661 6.041441 45 C 4.069696 2.421886 2.763857 4.100659 2.389909 46 C 2.778896 1.395710 2.389863 3.621258 2.761001 47 F 3.023403 2.369304 3.620811 4.737458 4.099459 48 F 5.115844 3.627510 4.101602 5.438558 3.622306 49 Cl 7.729531 7.875479 6.898039 5.589297 7.453599 31 32 33 34 35 31 F 0.000000 32 C 2.370227 0.000000 33 S 3.010396 1.777286 0.000000 34 S 3.812699 3.029733 2.121317 0.000000 35 C 3.240604 3.669931 3.028846 1.778381 0.000000 36 C 3.567009 4.447990 3.507736 2.780052 1.395808 37 F 4.141773 4.682396 3.322091 3.025219 2.369330 38 C 4.010803 5.441139 4.735254 4.070301 2.421828 39 C 4.183509 5.801325 5.470640 4.606689 2.828646 40 C 3.894111 5.217366 5.162819 4.058419 2.421984 41 C 3.419958 4.158180 4.057283 2.760471 1.395155 42 F 3.882857 4.119647 4.392078 2.995019 2.370951 43 F 4.665304 6.007237 6.237906 5.098803 3.628418 44 F 4.857778 6.388908 5.523591 5.116714 3.627344 45 C 3.621856 1.396427 2.769398 3.839426 4.804627 46 C 4.099247 2.420903 4.061369 5.002681 5.753779 47 F 5.437836 3.628877 5.107533 5.967916 6.905906 48 F 4.740098 2.372637 3.012979 3.973422 5.326843 49 Cl 6.823998 8.845744 9.833123 10.168469 8.917916 36 37 38 39 40 36 C 0.000000 37 F 1.338841 0.000000 38 C 1.383991 2.342838 0.000000 39 C 2.421301 3.629346 1.396508 0.000000 40 C 2.760864 4.099440 2.389413 1.395258 0.000000 41 C 2.389233 3.620295 2.762994 2.423523 1.386944 42 F 3.621385 4.737636 4.100534 3.629150 2.343361 43 F 4.099441 5.438151 3.622463 2.371476 1.338902 44 F 2.340197 2.667093 1.338083 2.372377 3.621778 45 C 5.726824 5.932177 6.765019 7.050967 6.316293 46 C 6.724344 7.081882 7.614822 7.704662 6.867519 47 F 7.938151 8.250326 8.881772 8.960987 8.055878 48 F 6.251325 6.263833 7.438997 7.855664 7.133655 49 Cl 8.944724 9.886914 8.244669 7.427937 7.391726 41 42 43 44 45 41 C 0.000000 42 F 1.337870 0.000000 43 F 2.343215 2.667537 0.000000 44 F 4.100725 5.438419 4.740994 0.000000 45 C 5.176869 4.827104 6.964383 7.755507 0.000000 46 C 5.851414 5.326466 7.296747 8.643924 1.384176 47 F 6.989590 6.323381 8.417489 9.930272 2.342719 48 F 5.874786 5.495924 7.855876 8.398747 1.338092 49 Cl 8.154973 8.415444 6.929596 8.631336 9.617484 46 47 48 49 46 C 0.000000 47 F 1.338709 0.000000 48 F 2.340535 2.667221 0.000000 49 Cl 9.194604 10.221509 10.946195 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.207697 4.526203 -0.455833 2 16 0 -2.671626 3.579678 1.387245 3 6 0 -3.095478 1.943426 0.837469 4 6 0 -2.290459 0.854764 1.168068 5 9 0 -1.180157 1.030408 1.892998 6 6 0 -2.625937 -0.429013 0.769264 7 9 0 -1.821280 -1.439317 1.117453 8 6 0 -3.773406 -0.673037 0.017746 9 16 0 -4.254419 -2.328381 -0.409960 10 16 0 -3.188941 -2.631689 -2.219682 11 6 0 -1.596443 -3.135257 -1.608266 12 6 0 -1.419253 -4.339399 -0.925260 13 9 0 -2.466041 -5.142224 -0.697510 14 6 0 -0.172576 -4.725913 -0.464449 15 6 0 0.954838 -3.931274 -0.682640 16 6 0 0.779669 -2.731615 -1.373270 17 6 0 -0.471571 -2.338721 -1.823578 18 9 0 -0.583063 -1.172457 -2.469564 19 9 0 1.825160 -1.927270 -1.604113 20 9 0 -0.064816 -5.886132 0.193233 21 6 0 -4.578580 0.417868 -0.316385 22 6 0 -4.249855 1.697738 0.091767 23 9 0 -5.055335 2.711568 -0.253351 24 9 0 -5.692906 0.241326 -1.038490 25 16 0 2.568203 -4.461503 -0.158595 26 16 0 2.702587 -3.568585 1.762196 27 6 0 3.221161 -1.919933 1.343343 28 6 0 2.380743 -0.831898 1.582518 29 9 0 1.165552 -1.019603 2.107866 30 6 0 2.783118 0.461019 1.283105 31 9 0 1.938283 1.469065 1.531617 32 6 0 4.035362 0.716206 0.723262 33 16 0 4.576458 2.378393 0.402176 34 16 0 3.812234 2.707635 -1.549117 35 6 0 2.140922 3.203754 -1.198090 36 6 0 1.852167 4.387602 -0.517353 37 9 0 2.846799 5.172559 -0.084865 38 6 0 0.545896 4.771477 -0.268904 39 6 0 -0.529750 3.997091 -0.708840 40 6 0 -0.241875 2.819129 -1.398969 41 6 0 1.067423 2.426539 -1.633972 42 9 0 1.285119 1.281816 -2.291325 43 9 0 -1.233702 2.036433 -1.842054 44 9 0 0.329961 5.910717 0.398906 45 6 0 4.873612 -0.373906 0.480360 46 6 0 4.477453 -1.662988 0.792239 47 9 0 5.321822 -2.672392 0.546706 48 9 0 6.085575 -0.188885 -0.055740 49 17 0 -4.123566 -0.617676 3.869661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513403 0.0488981 0.0306423 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9782.1787515340 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9782.0032281759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.000085 -0.000043 -0.004907 Ang= -0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81494832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 5211. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 5201 5127. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 5211. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3204 2274. Error on total polarization charges = 0.03219 SCF Done: E(RB3LYP) = -6158.91728579 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011406 0.000013622 0.000003757 2 16 -0.000000543 -0.000001469 0.000022154 3 6 0.000010171 0.000002115 -0.000016189 4 6 0.000001082 0.000010606 0.000056830 5 9 -0.000025716 -0.000052431 -0.000028330 6 6 -0.000029334 0.000012365 0.000049126 7 9 0.000057455 -0.000002382 0.000004490 8 6 0.000027133 0.000035457 -0.000010732 9 16 -0.000024673 -0.000024020 -0.000009515 10 16 -0.000006399 -0.000001621 0.000000944 11 6 0.000016578 -0.000004368 0.000011530 12 6 -0.000019095 -0.000014201 0.000019480 13 9 0.000007662 0.000003818 -0.000003113 14 6 0.000016973 0.000012489 -0.000003874 15 6 -0.000050531 0.000024139 0.000018889 16 6 0.000004048 -0.000004783 -0.000014453 17 6 0.000028552 -0.000003893 0.000002670 18 9 -0.000038475 0.000029501 -0.000017738 19 9 -0.000008539 -0.000003077 0.000011589 20 9 -0.000008270 -0.000007896 0.000003150 21 6 -0.000017799 -0.000024804 -0.000002378 22 6 -0.000000996 0.000031146 0.000010842 23 9 0.000015544 -0.000004351 0.000012591 24 9 0.000008317 0.000004192 0.000007791 25 16 0.000026238 -0.000016403 -0.000006823 26 16 0.000009507 -0.000000950 -0.000003120 27 6 -0.000011693 0.000010205 -0.000027408 28 6 0.000004429 0.000010262 0.000002968 29 9 -0.000032295 0.000025463 0.000000701 30 6 0.000035472 -0.000009198 -0.000063689 31 9 -0.000018922 0.000013510 0.000001565 32 6 0.000014944 0.000007718 0.000006333 33 16 0.000004651 0.000005693 -0.000011298 34 16 -0.000000060 -0.000000134 0.000043729 35 6 -0.000012575 0.000012197 0.000014297 36 6 0.000001597 -0.000002005 -0.000013969 37 9 -0.000010924 0.000000923 0.000005923 38 6 0.000000704 -0.000012678 -0.000010377 39 6 0.000007010 -0.000005829 -0.000018116 40 6 -0.000004648 -0.000023228 -0.000007599 41 6 -0.000017908 -0.000017566 0.000027509 42 9 0.000031840 -0.000003194 -0.000007522 43 9 0.000025258 -0.000013462 -0.000012290 44 9 0.000009216 -0.000004108 0.000004368 45 6 -0.000021603 0.000000920 -0.000009863 46 6 0.000015610 -0.000003966 -0.000004791 47 9 -0.000008599 0.000002652 -0.000008434 48 9 0.000000092 0.000001102 -0.000010276 49 17 0.000000919 -0.000008080 -0.000021330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063689 RMS 0.000018567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200851 RMS 0.000039920 Search for a local minimum. Step number 48 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 5.74D-07 DEPred=-1.24D-06 R=-4.64D-01 Trust test=-4.64D-01 RLast= 8.99D-03 DXMaxT set to 6.19D-02 ITU= -1 1 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 1 ITU= -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00002 0.00133 0.00351 0.00679 Eigenvalues --- 0.00898 0.01031 0.01243 0.01445 0.01611 Eigenvalues --- 0.01680 0.01854 0.01963 0.01991 0.02014 Eigenvalues --- 0.02118 0.02163 0.02215 0.02257 0.02272 Eigenvalues --- 0.02304 0.02310 0.02336 0.02360 0.02376 Eigenvalues --- 0.02404 0.02409 0.02424 0.02431 0.02448 Eigenvalues --- 0.02468 0.02489 0.02523 0.02603 0.02630 Eigenvalues --- 0.02714 0.02772 0.02823 0.02985 0.03098 Eigenvalues --- 0.03606 0.04253 0.04648 0.05109 0.08443 Eigenvalues --- 0.09221 0.11637 0.13013 0.13260 0.15767 Eigenvalues --- 0.16665 0.19582 0.20569 0.21840 0.22179 Eigenvalues --- 0.23397 0.24071 0.24513 0.24607 0.24857 Eigenvalues --- 0.24942 0.24963 0.24973 0.24988 0.24993 Eigenvalues --- 0.24997 0.24997 0.24999 0.25006 0.25010 Eigenvalues --- 0.25016 0.25032 0.25041 0.25060 0.25076 Eigenvalues --- 0.25096 0.25131 0.25212 0.25260 0.25438 Eigenvalues --- 0.25515 0.25787 0.25851 0.26249 0.26641 Eigenvalues --- 0.26671 0.27319 0.27463 0.28294 0.28759 Eigenvalues --- 0.29067 0.29114 0.29522 0.29751 0.29874 Eigenvalues --- 0.30395 0.30954 0.31436 0.33443 0.36173 Eigenvalues --- 0.41782 0.42130 0.43359 0.44158 0.44492 Eigenvalues --- 0.44624 0.45081 0.45277 0.46525 0.46996 Eigenvalues --- 0.47880 0.48131 0.48259 0.48884 0.49027 Eigenvalues --- 0.49420 0.49778 0.49994 0.50453 0.50803 Eigenvalues --- 0.50848 0.51221 0.52298 0.53053 0.53275 Eigenvalues --- 0.54021 0.54385 0.54803 0.55176 0.55633 Eigenvalues --- 0.56287 0.56492 0.56597 0.56813 0.56988 Eigenvalues --- 0.57316 0.58053 0.58839 0.59471 0.59843 Eigenvalues --- 0.94661 Eigenvalue 1 is 3.73D-07 Eigenvector: D34 D5 R10 D33 D55 1 -0.34668 0.28618 -0.26654 -0.26568 0.25193 D27 D7 D65 D4 D56 1 -0.21178 0.18077 0.18017 0.17766 0.17530 Eigenvalue 2 is 1.70D-05 Eigenvector: D3 R10 D2 D4 D7 1 -0.46285 -0.34447 -0.33777 0.23905 -0.22061 D10 D92 D11 D32 D91 1 0.20139 0.17171 0.14535 -0.14240 0.14049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.41020729D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 3.00000 -1.04167 0.24316 0.05341 0.04863 RFO-DIIS coefs: -1.30353 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.062) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.07760047 RMS(Int)= 0.00092706 Iteration 2 RMS(Cart)= 0.00170017 RMS(Int)= 0.00005899 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01231 0.00002 0.00093 0.00597 0.00688 4.01919 R2 3.35897 -0.00000 -0.00007 -0.00260 -0.00267 3.35630 R3 3.35884 0.00002 -0.00002 -0.00160 -0.00160 3.35724 R4 2.63380 0.00001 -0.00011 0.00022 0.00015 2.63395 R5 2.63820 0.00001 0.00020 0.00071 0.00092 2.63912 R6 2.52768 0.00003 -0.00002 -0.00071 -0.00073 2.52695 R7 2.61826 0.00002 -0.00002 0.00019 0.00021 2.61847 R8 2.52787 -0.00005 0.00026 -0.00141 -0.00115 2.52672 R9 2.63277 0.00001 0.00002 0.00341 0.00344 2.63621 R10 6.51639 -0.00002 -0.01281 -0.03669 -0.04949 6.46690 R11 3.35631 0.00003 -0.00002 -0.00143 -0.00143 3.35488 R12 2.63887 0.00002 -0.00012 -0.00117 -0.00133 2.63754 R13 4.00975 0.00002 0.00045 0.00710 0.00756 4.01732 R14 3.36109 0.00001 -0.00002 -0.00038 -0.00041 3.36067 R15 2.63740 0.00003 -0.00004 0.00026 0.00022 2.63762 R16 2.63626 -0.00001 0.00000 -0.00057 -0.00056 2.63570 R17 2.52981 0.00000 0.00008 0.00054 0.00062 2.53043 R18 2.61571 0.00001 -0.00001 -0.00085 -0.00088 2.61483 R19 2.63894 -0.00000 0.00010 0.00227 0.00235 2.64129 R20 2.52847 0.00000 -0.00008 0.00097 0.00089 2.52936 R21 2.63672 -0.00001 -0.00011 -0.00060 -0.00071 2.63601 R22 3.35857 -0.00005 -0.00011 -0.00429 -0.00440 3.35416 R23 2.62035 -0.00001 0.00000 -0.00068 -0.00067 2.61968 R24 2.53062 0.00000 0.00003 0.00076 0.00078 2.53140 R25 2.52821 -0.00003 0.00012 0.00024 0.00036 2.52857 R26 2.61351 0.00001 -0.00005 -0.00099 -0.00106 2.61245 R27 2.53133 0.00001 -0.00002 0.00048 0.00046 2.53179 R28 2.53234 0.00001 0.00001 0.00230 0.00231 2.53465 R29 4.01085 -0.00004 0.00107 0.00674 0.00778 4.01864 R30 3.36053 -0.00001 0.00023 -0.00220 -0.00198 3.35855 R31 2.63705 -0.00002 0.00007 -0.00097 -0.00089 2.63616 R32 2.63751 -0.00001 0.00006 0.00235 0.00239 2.63990 R33 2.52681 -0.00000 -0.00001 0.00030 0.00028 2.52709 R34 2.62065 0.00002 0.00002 0.00079 0.00083 2.62148 R35 2.52946 -0.00002 0.00004 -0.00107 -0.00103 2.52842 R36 2.63660 -0.00000 0.00004 0.00096 0.00101 2.63761 R37 3.35858 0.00002 -0.00025 -0.00463 -0.00489 3.35369 R38 2.63886 0.00004 -0.00009 0.00015 0.00005 2.63891 R39 4.00871 -0.00004 0.00001 0.00218 0.00222 4.01093 R40 3.36065 -0.00000 -0.00004 -0.00040 -0.00044 3.36021 R41 2.63769 0.00002 0.00002 0.00102 0.00102 2.63871 R42 2.63646 -0.00003 0.00000 -0.00087 -0.00085 2.63561 R43 2.53004 0.00000 0.00012 0.00053 0.00066 2.53070 R44 2.61536 0.00003 -0.00017 -0.00126 -0.00145 2.61391 R45 2.63902 0.00001 -0.00008 0.00070 0.00062 2.63964 R46 2.52861 0.00001 -0.00006 0.00073 0.00067 2.52928 R47 2.63666 -0.00004 -0.00003 -0.00111 -0.00114 2.63552 R48 2.62094 -0.00002 0.00018 0.00065 0.00085 2.62179 R49 2.53016 -0.00000 -0.00014 0.00047 0.00033 2.53049 R50 2.52821 -0.00002 0.00019 0.00075 0.00094 2.52915 R51 2.61571 0.00001 0.00009 -0.00143 -0.00137 2.61434 R52 2.52863 0.00000 -0.00010 0.00015 0.00005 2.52868 R53 2.52979 0.00001 -0.00015 0.00087 0.00072 2.53051 A1 1.76922 -0.00000 -0.00075 0.00203 0.00136 1.77058 A2 1.76603 0.00017 -0.00060 -0.00776 -0.00837 1.75766 A3 2.10361 -0.00008 0.00003 0.00394 0.00394 2.10755 A4 2.12281 0.00008 -0.00018 -0.00379 -0.00423 2.11858 A5 2.05650 0.00000 0.00019 0.00040 0.00055 2.05705 A6 2.10068 -0.00002 0.00050 0.00070 0.00104 2.10171 A7 2.11252 -0.00000 -0.00016 -0.00016 -0.00043 2.11210 A8 2.06992 0.00003 -0.00032 -0.00022 -0.00070 2.06922 A9 2.07057 0.00000 -0.00010 0.00123 0.00114 2.07171 A10 2.11411 0.00001 0.00004 -0.00073 -0.00068 2.11343 A11 1.46767 -0.00001 -0.00441 0.00146 -0.00296 1.46471 A12 2.09850 -0.00002 0.00004 -0.00050 -0.00047 2.09803 A13 1.55669 0.00001 0.00552 -0.00647 -0.00094 1.55575 A14 1.68878 -0.00000 -0.00063 0.00647 0.00585 1.69462 A15 2.11321 0.00002 -0.00036 -0.00068 -0.00099 2.11222 A16 2.05684 -0.00002 0.00008 0.00001 0.00005 2.05689 A17 2.11102 -0.00000 0.00030 0.00131 0.00154 2.11255 A18 1.77483 0.00020 0.00078 0.00941 0.01046 1.78529 A19 1.76897 0.00015 0.00084 0.00605 0.00684 1.77581 A20 2.12490 0.00001 0.00068 0.00367 0.00423 2.12912 A21 2.10278 0.00000 -0.00061 -0.00250 -0.00313 2.09965 A22 2.05532 -0.00001 -0.00010 -0.00150 -0.00163 2.05368 A23 2.09600 -0.00001 0.00000 -0.00003 -0.00004 2.09596 A24 2.11553 0.00001 0.00009 0.00037 0.00048 2.11601 A25 2.07164 0.00000 -0.00010 -0.00032 -0.00043 2.07121 A26 2.11323 -0.00002 -0.00006 0.00072 0.00066 2.11389 A27 2.06953 0.00002 -0.00005 -0.00065 -0.00070 2.06882 A28 2.10041 -0.00001 0.00011 -0.00006 0.00005 2.10046 A29 2.05469 0.00000 -0.00001 -0.00150 -0.00154 2.05315 A30 2.11419 0.00007 0.00059 0.00507 0.00558 2.11976 A31 2.11346 -0.00008 -0.00052 -0.00299 -0.00351 2.10995 A32 2.11489 0.00001 0.00001 0.00012 0.00013 2.11502 A33 2.09871 -0.00002 0.00009 -0.00013 -0.00003 2.09868 A34 2.06953 0.00001 -0.00011 0.00004 -0.00007 2.06946 A35 2.11262 0.00000 0.00006 0.00179 0.00185 2.11447 A36 2.10025 0.00001 -0.00016 -0.00098 -0.00114 2.09911 A37 2.07032 -0.00001 0.00009 -0.00079 -0.00071 2.06961 A38 2.11214 0.00002 -0.00000 0.00053 0.00055 2.11268 A39 2.10097 -0.00001 -0.00018 -0.00191 -0.00211 2.09886 A40 2.07007 -0.00001 0.00018 0.00136 0.00153 2.07160 A41 2.11418 -0.00001 -0.00015 -0.00006 -0.00021 2.11397 A42 2.09605 -0.00000 -0.00013 -0.00183 -0.00209 2.09397 A43 2.07289 0.00001 0.00025 0.00166 0.00179 2.07468 A44 1.77094 -0.00011 -0.00031 -0.00149 -0.00209 1.76885 A45 1.76740 0.00014 -0.00087 -0.00856 -0.00966 1.75774 A46 2.10232 -0.00010 0.00000 -0.00330 -0.00324 2.09909 A47 2.12487 0.00009 -0.00011 0.00371 0.00352 2.12839 A48 2.05582 0.00001 0.00013 -0.00033 -0.00020 2.05561 A49 2.10043 -0.00006 -0.00014 -0.00371 -0.00390 2.09652 A50 2.11200 0.00002 -0.00017 0.00062 0.00039 2.11239 A51 2.07076 0.00004 0.00031 0.00309 0.00335 2.07411 A52 2.07020 -0.00000 0.00020 0.00184 0.00201 2.07221 A53 2.11480 -0.00002 -0.00001 -0.00125 -0.00129 2.11351 A54 2.09814 0.00002 -0.00019 -0.00047 -0.00069 2.09745 A55 2.11390 0.00005 -0.00042 -0.00539 -0.00579 2.10811 A56 2.05531 -0.00001 0.00023 0.00124 0.00145 2.05676 A57 2.11286 -0.00005 0.00005 0.00360 0.00356 2.11642 A58 1.77384 0.00017 0.00028 -0.00400 -0.00358 1.77027 A59 1.77246 0.00007 -0.00010 -0.00174 -0.00159 1.77087 A60 2.12621 -0.00000 0.00001 -0.00039 -0.00042 2.12579 A61 2.10139 0.00001 -0.00015 0.00065 0.00049 2.10188 A62 2.05520 -0.00001 0.00012 -0.00054 -0.00042 2.05478 A63 2.09569 -0.00001 -0.00010 -0.00137 -0.00147 2.09422 A64 2.11537 0.00001 0.00012 0.00099 0.00111 2.11648 A65 2.07211 0.00001 -0.00001 0.00038 0.00037 2.07248 A66 2.11371 -0.00002 -0.00020 -0.00018 -0.00036 2.11334 A67 2.06924 0.00002 0.00032 0.00179 0.00210 2.07133 A68 2.10022 0.00000 -0.00012 -0.00160 -0.00172 2.09850 A69 2.11437 0.00008 0.00029 0.00204 0.00224 2.11662 A70 2.11354 -0.00008 -0.00046 -0.00093 -0.00130 2.11224 A71 2.05450 -0.00000 0.00019 -0.00105 -0.00086 2.05364 A72 2.11479 0.00003 0.00001 0.00167 0.00167 2.11646 A73 2.09947 -0.00004 -0.00014 -0.00283 -0.00296 2.09651 A74 2.06890 0.00001 0.00013 0.00118 0.00131 2.07021 A75 2.11267 0.00000 -0.00025 -0.00088 -0.00114 2.11153 A76 2.10013 0.00002 0.00005 -0.00056 -0.00054 2.09959 A77 2.07038 -0.00003 0.00020 0.00143 0.00159 2.07197 A78 2.11299 0.00001 -0.00022 -0.00072 -0.00095 2.11204 A79 2.10070 -0.00001 0.00017 -0.00121 -0.00106 2.09963 A80 2.06948 -0.00000 0.00005 0.00187 0.00190 2.07138 A81 2.11535 -0.00001 0.00004 0.00052 0.00051 2.11586 A82 2.09594 0.00001 0.00000 -0.00080 -0.00085 2.09510 A83 2.07187 0.00001 -0.00004 0.00040 0.00032 2.07219 D1 -1.43396 0.00011 0.00241 0.00639 0.00850 -1.42546 D2 -1.61859 0.00008 0.00384 0.03663 0.04038 -1.57822 D3 1.56635 0.00007 0.00309 0.03495 0.03797 1.60431 D4 1.97119 0.00001 0.00084 0.02397 0.02484 1.99603 D5 -1.19538 -0.00001 0.00303 0.05058 0.05360 -1.14178 D6 -0.01173 -0.00003 0.00246 0.01278 0.01527 0.00354 D7 3.11742 -0.00002 0.00437 0.04268 0.04707 -3.11869 D8 -3.12927 -0.00001 0.00036 -0.01278 -0.01244 3.14147 D9 -0.00012 -0.00000 0.00227 0.01712 0.01936 0.01924 D10 -3.12720 0.00001 -0.00362 -0.03850 -0.04202 3.11397 D11 0.02650 0.00001 -0.00163 -0.01578 -0.01735 0.00915 D12 -0.00993 -0.00001 -0.00148 -0.01253 -0.01401 -0.02394 D13 -3.13942 -0.00001 0.00051 0.01020 0.01066 -3.12876 D14 -3.13724 0.00002 -0.00249 -0.01796 -0.02042 3.12552 D15 0.00743 0.00001 -0.00195 -0.01628 -0.01821 -0.01077 D16 -1.63917 0.00002 0.00143 -0.02476 -0.02331 -1.66249 D17 -0.00788 0.00002 -0.00061 0.01142 0.01081 0.00294 D18 3.13680 0.00002 -0.00008 0.01311 0.01303 -3.13336 D19 1.49019 0.00003 0.00330 0.00463 0.00792 1.49811 D20 -3.07694 0.00001 0.00052 -0.00049 0.00008 -3.07686 D21 -0.00462 -0.00001 0.00076 0.00996 0.01073 0.00610 D22 0.06779 0.00000 0.00107 0.00122 0.00232 0.07011 D23 3.14011 -0.00001 0.00131 0.01167 0.01297 -3.13011 D24 -1.55568 -0.00000 -0.00502 0.00503 0.00004 -1.55564 D25 1.51664 -0.00002 -0.00478 0.01548 0.01069 1.52733 D26 -1.53136 -0.00002 0.00298 -0.02687 -0.02390 -1.55526 D27 1.68166 -0.00000 0.00274 -0.03758 -0.03483 1.64683 D28 -0.00543 -0.00000 0.00002 -0.00535 -0.00535 -0.01078 D29 3.14047 0.00001 0.00054 -0.00059 -0.00006 3.14041 D30 3.06698 -0.00002 0.00024 0.00500 0.00520 3.07218 D31 -0.07031 -0.00000 0.00075 0.00976 0.01049 -0.05982 D32 1.46510 0.00016 0.00376 0.02503 0.02886 1.49396 D33 1.15875 0.00001 -0.01106 -0.05018 -0.06132 1.09742 D34 -2.00447 -0.00002 -0.01261 -0.06893 -0.08164 -2.08611 D35 -0.01669 -0.00002 -0.00083 -0.01497 -0.01582 -0.03252 D36 3.13156 -0.00003 -0.00083 -0.01968 -0.02052 3.11104 D37 -3.13723 0.00001 0.00069 0.00331 0.00401 -3.13322 D38 0.01103 -0.00000 0.00069 -0.00140 -0.00069 0.01033 D39 -3.12098 0.00002 0.00108 0.01895 0.01998 -3.10100 D40 0.02385 0.00000 0.00214 0.01403 0.01613 0.03998 D41 -0.00016 -0.00001 -0.00041 0.00099 0.00059 0.00043 D42 -3.13852 -0.00003 0.00066 -0.00393 -0.00326 3.14141 D43 -0.01458 0.00001 -0.00079 -0.00390 -0.00472 -0.01930 D44 3.13246 0.00000 -0.00139 -0.00596 -0.00739 3.12507 D45 3.13358 -0.00000 -0.00079 -0.00855 -0.00936 3.12423 D46 -0.00256 -0.00001 -0.00140 -0.01061 -0.01202 -0.01458 D47 0.00676 -0.00000 0.00057 0.00933 0.00991 0.01666 D48 -3.09118 -0.00001 -0.00108 -0.00566 -0.00681 -3.09799 D49 -3.14038 0.00000 0.00118 0.01142 0.01262 -3.12776 D50 0.04487 -0.00000 -0.00047 -0.00357 -0.00410 0.04076 D51 0.00409 -0.00001 -0.00029 -0.00976 -0.01002 -0.00592 D52 3.13529 0.00000 -0.00071 -0.00653 -0.00724 3.12805 D53 3.10205 -0.00000 0.00139 0.00544 0.00684 3.10889 D54 -0.04994 0.00001 0.00096 0.00867 0.00962 -0.04032 D55 -1.62604 0.00008 0.00680 0.04571 0.05244 -1.57360 D56 1.56068 0.00007 0.00508 0.03016 0.03512 1.59580 D57 -0.00741 0.00002 0.00022 0.00474 0.00493 -0.00248 D58 3.13100 0.00004 -0.00083 0.00957 0.00872 3.13971 D59 -3.13878 0.00001 0.00064 0.00156 0.00220 -3.13658 D60 -0.00037 0.00002 -0.00041 0.00640 0.00599 0.00561 D61 0.01291 0.00001 0.00036 0.00693 0.00731 0.02022 D62 -3.14063 0.00002 -0.00161 -0.01552 -0.01711 3.12544 D63 -3.13291 -0.00000 -0.00014 0.00225 0.00209 -3.13081 D64 -0.00326 0.00000 -0.00211 -0.02020 -0.02233 -0.02560 D65 -1.44546 0.00010 0.00572 0.03779 0.04340 -1.40206 D66 1.99243 -0.00000 -0.00422 -0.01954 -0.02388 1.96854 D67 -1.16963 -0.00004 -0.00341 -0.01496 -0.01849 -1.18812 D68 -0.02084 -0.00003 0.00200 0.00957 0.01154 -0.00930 D69 3.12074 -0.00006 0.00054 -0.00861 -0.00803 3.11271 D70 3.14042 0.00000 0.00123 0.00512 0.00632 -3.13644 D71 -0.00118 -0.00002 -0.00023 -0.01305 -0.01325 -0.01443 D72 -3.13246 0.00006 -0.00036 0.01059 0.01020 -3.12226 D73 0.01726 0.00003 -0.00162 -0.00663 -0.00828 0.00898 D74 -0.01081 0.00003 0.00042 0.01501 0.01543 0.00463 D75 3.13892 -0.00000 -0.00084 -0.00221 -0.00305 3.13587 D76 3.14108 0.00003 0.00022 0.01289 0.01311 -3.12900 D77 0.00938 -0.00001 -0.00030 -0.00167 -0.00199 0.00739 D78 -0.00052 0.00001 -0.00122 -0.00498 -0.00622 -0.00674 D79 -3.13222 -0.00004 -0.00174 -0.01954 -0.02132 3.12965 D80 -3.09703 0.00008 0.00351 0.02666 0.03014 -3.06689 D81 -0.00548 0.00004 0.00063 0.01440 0.01504 0.00956 D82 0.05462 0.00004 0.00298 0.01186 0.01481 0.06943 D83 -3.13702 -0.00001 0.00010 -0.00040 -0.00029 -3.13731 D84 -1.53493 0.00001 0.00477 -0.00712 -0.00247 -1.53739 D85 1.65836 0.00005 0.00773 0.00563 0.01323 1.67160 D86 -0.00650 -0.00003 -0.00044 -0.01244 -0.01286 -0.01936 D87 3.14100 -0.00000 0.00040 -0.00142 -0.00102 3.13998 D88 3.08508 -0.00007 -0.00333 -0.02496 -0.02832 3.05676 D89 -0.05060 -0.00004 -0.00249 -0.01394 -0.01648 -0.06709 D90 1.46507 0.00017 0.00246 0.02242 0.02491 1.48998 D91 1.13943 0.00002 -0.00375 0.00476 0.00094 1.14037 D92 -2.03293 -0.00001 -0.00413 -0.00607 -0.01032 -2.04325 D93 -0.02360 -0.00002 -0.00064 -0.01433 -0.01501 -0.03861 D94 3.12416 -0.00002 -0.00066 -0.01483 -0.01552 3.10863 D95 -3.13521 0.00000 -0.00026 -0.00379 -0.00405 -3.13926 D96 0.01255 0.00001 -0.00028 -0.00429 -0.00457 0.00798 D97 -3.11107 0.00001 0.00115 0.01537 0.01657 -3.09450 D98 0.02980 0.00000 -0.00014 0.00279 0.00269 0.03249 D99 0.00098 -0.00001 0.00078 0.00497 0.00576 0.00674 D100 -3.14133 -0.00002 -0.00051 -0.00761 -0.00813 3.13373 D101 -0.01711 0.00001 -0.00048 0.00189 0.00139 -0.01572 D102 3.13114 -0.00001 -0.00053 0.00032 -0.00020 3.13094 D103 3.13057 0.00001 -0.00049 0.00140 0.00089 3.13146 D104 -0.00436 -0.00000 -0.00054 -0.00017 -0.00071 -0.00507 D105 -3.09211 -0.00002 0.00001 -0.00166 -0.00161 -3.09372 D106 0.00756 -0.00002 0.00072 -0.00004 0.00071 0.00827 D107 0.04271 -0.00001 0.00007 -0.00005 0.00002 0.04273 D108 -3.14081 -0.00000 0.00078 0.00157 0.00234 -3.13847 D109 3.10565 0.00002 0.00050 0.00243 0.00290 3.10855 D110 -0.04385 0.00003 0.00049 0.00617 0.00664 -0.03722 D111 0.00596 0.00001 -0.00023 0.00073 0.00050 0.00646 D112 3.13964 0.00002 -0.00024 0.00447 0.00423 -3.13931 D113 -0.01030 0.00000 -0.00053 -0.00328 -0.00383 -0.01413 D114 3.13200 0.00001 0.00074 0.00908 0.00984 -3.14134 D115 3.13907 -0.00001 -0.00052 -0.00695 -0.00750 3.13157 D116 -0.00181 0.00000 0.00075 0.00542 0.00617 0.00436 D117 0.01489 -0.00000 -0.00008 -0.00229 -0.00241 0.01248 D118 -3.13472 0.00003 0.00116 0.01469 0.01583 -3.11890 D119 -3.13250 -0.00003 -0.00090 -0.01314 -0.01408 3.13661 D120 0.00106 0.00000 0.00033 0.00385 0.00417 0.00523 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.289853 0.001800 NO RMS Displacement 0.077944 0.001200 NO Predicted change in Energy=-3.780433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.562321 -2.291078 -0.561423 2 16 0 4.320310 -1.460275 1.381448 3 6 0 3.778041 0.181508 0.973153 4 6 0 2.494649 0.611595 1.305842 5 9 0 1.650414 -0.206429 1.943191 6 6 0 2.056821 1.881608 0.966194 7 9 0 0.810358 2.239533 1.291790 8 6 0 2.890078 2.774559 0.292097 9 16 0 2.362399 4.433517 -0.056035 10 16 0 1.409516 4.218439 -1.944179 11 6 0 -0.235014 3.738172 -1.467163 12 6 0 -1.062814 4.577212 -0.719548 13 9 0 -0.613809 5.769357 -0.306956 14 6 0 -2.352688 4.202357 -0.387347 15 6 0 -2.880429 2.978604 -0.808671 16 6 0 -2.053957 2.141094 -1.557878 17 6 0 -0.757594 2.512444 -1.879282 18 9 0 -0.009509 1.667870 -2.598634 19 9 0 -2.501200 0.949427 -1.975403 20 9 0 -3.092906 5.040841 0.347871 21 6 0 4.176853 2.344837 -0.035935 22 6 0 4.615356 1.079654 0.307853 23 9 0 5.853866 0.705235 -0.045613 24 9 0 5.016818 3.162597 -0.684552 25 16 0 -4.554974 2.517164 -0.443421 26 16 0 -4.317055 1.518340 1.418848 27 6 0 -3.761279 -0.077735 0.868988 28 6 0 -2.462556 -0.504308 1.147132 29 9 0 -1.624697 0.291105 1.820648 30 6 0 -2.023047 -1.760356 0.755243 31 9 0 -0.772862 -2.127906 1.058800 32 6 0 -2.862634 -2.634206 0.062682 33 16 0 -2.331129 -4.279869 -0.335877 34 16 0 -1.370819 -3.970990 -2.203327 35 6 0 0.262694 -3.495437 -1.686318 36 6 0 1.107791 -4.379572 -1.012596 37 9 0 0.678543 -5.609049 -0.700252 38 6 0 2.390513 -4.010626 -0.649536 39 6 0 2.892390 -2.744880 -0.961237 40 6 0 2.051562 -1.864433 -1.641592 41 6 0 0.758963 -2.228035 -1.990646 42 9 0 -0.003946 -1.342995 -2.643262 43 9 0 2.483270 -0.639424 -1.967337 44 9 0 3.152079 -4.895015 0.005661 45 6 0 -4.155996 -2.198714 -0.233354 46 6 0 -4.597088 -0.950389 0.167965 47 9 0 -5.854686 -0.589684 -0.117518 48 9 0 -5.001414 -2.995812 -0.897033 49 17 0 3.059799 2.680552 4.139005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.126864 0.000000 3 C 3.013918 1.776573 0.000000 4 C 4.023364 2.762499 1.393826 0.000000 5 F 4.370132 3.002671 2.370288 1.337202 0.000000 6 C 5.101221 4.057586 2.419294 1.385636 2.340852 7 F 6.167501 5.100626 3.625485 2.342481 2.666973 8 C 5.402367 4.600660 2.824222 2.421251 3.626178 9 S 7.093325 6.374681 4.598136 4.059469 5.102247 10 S 7.363831 7.195854 5.515211 4.974885 5.894840 11 C 7.758005 7.475922 5.891486 4.991603 5.544838 12 C 8.879221 8.357240 6.754356 5.699462 6.110238 13 F 9.582676 8.914248 7.221570 6.234271 6.774945 14 C 9.487484 8.928771 7.456810 6.265551 6.394813 15 C 9.122785 8.737901 7.438674 6.242224 6.184313 16 C 8.025721 7.889282 6.652690 5.588387 5.611659 17 C 7.287803 7.224954 5.843084 4.933085 5.272767 18 F 6.381624 6.661357 5.414099 4.757253 5.186185 19 F 7.898958 7.975469 6.979438 5.986585 5.824713 20 F 10.638907 9.914059 8.438839 7.194212 7.251067 21 C 4.681499 4.063057 2.420186 2.763025 4.099853 22 C 3.481421 2.773247 1.396563 2.390075 3.622046 23 F 3.303338 3.012927 2.370912 3.622091 4.738721 24 F 5.473966 5.111206 3.628973 4.102514 5.439489 25 S 10.308160 9.895496 8.769327 7.509214 7.184756 26 S 9.862882 9.136609 8.216832 6.872719 6.233815 27 C 8.730824 8.214994 7.544495 6.308934 5.518777 28 C 7.447188 6.853908 6.280578 5.083730 4.199877 29 F 7.114852 6.213158 5.469902 4.163742 3.314952 30 C 6.736642 6.381251 6.121352 5.132143 4.161758 31 F 5.578165 5.146867 5.104062 4.271127 3.216596 32 C 7.459034 7.396752 7.270197 6.386012 5.458756 33 S 7.178148 7.425695 7.677200 7.064686 6.135124 34 S 6.381229 7.179362 7.337848 6.946667 6.363441 35 C 4.604635 5.478807 5.740242 5.549987 5.090843 36 C 4.061913 4.957219 5.645962 5.675410 5.142591 37 F 5.109984 5.899853 6.777738 6.783736 6.092671 38 C 2.771526 3.788575 4.704502 5.019888 4.662821 39 C 1.776078 3.029412 3.618009 4.069861 4.052400 40 C 2.766351 3.801228 3.742124 3.874843 3.969958 41 C 4.063518 4.964239 4.868761 4.684329 4.511835 42 F 5.107221 5.908573 5.450321 5.065454 5.006421 43 F 3.004498 3.906773 3.316149 3.504123 4.021612 44 F 3.015104 3.880076 5.205665 5.696090 5.290733 45 C 8.724976 8.660291 8.370786 7.382279 6.513137 46 C 9.285700 9.014018 8.489541 7.350326 6.537293 47 F 10.564366 10.321598 9.724902 8.554555 7.792300 48 F 9.595536 9.718225 9.522174 8.605638 7.752055 49 Cl 7.004906 5.132198 4.096792 3.553419 3.891352 6 7 8 9 10 6 C 0.000000 7 F 1.337084 0.000000 8 C 1.395022 2.368729 0.000000 9 S 2.765967 3.006498 1.775326 0.000000 10 S 3.788147 3.840125 3.045946 2.125872 0.000000 11 C 3.823685 3.309160 3.713455 3.036666 1.778392 12 C 4.454227 3.608185 4.460756 3.491845 2.782240 13 F 4.885465 4.128425 4.648108 3.271887 3.029800 14 C 5.163499 4.083753 5.476025 4.732362 4.071630 15 C 5.360036 4.310461 5.878102 5.492766 4.607624 16 C 4.830814 4.041608 5.316688 5.197589 4.057122 17 C 4.051619 3.548048 4.253129 4.092568 2.758804 18 F 4.125943 4.016763 4.241308 4.442923 2.991212 19 F 5.504318 4.827560 6.126871 6.283109 5.097168 20 F 6.073118 4.896302 6.398065 5.503847 5.118754 21 C 2.390268 3.620392 1.395728 2.766809 3.848368 22 C 2.760913 4.097738 2.418581 4.056676 5.020062 23 F 4.101848 5.438722 3.630453 5.107890 5.974898 24 F 3.623186 4.738384 2.372222 3.009354 3.964100 25 S 6.790197 5.645779 7.485722 7.188361 6.381360 26 S 6.400246 5.179442 7.402055 7.435633 7.168968 27 C 6.139932 5.142797 7.260092 7.662017 7.287534 28 C 5.113717 4.273354 6.335041 7.007847 6.844961 29 F 4.100410 3.163155 5.374682 6.048012 6.229312 30 C 5.473000 4.931043 6.702146 7.632456 7.403740 31 F 4.908348 4.651386 6.167587 7.356969 7.352330 32 C 6.738690 6.225343 7.899434 8.790209 8.320907 33 S 7.675499 7.417603 8.798881 9.901041 9.423391 34 S 7.486486 7.452782 8.359714 9.443703 8.652408 35 C 6.258381 6.485287 7.080263 8.362709 7.802922 36 C 6.634655 7.015070 7.487347 8.953189 8.653594 37 F 7.796579 8.098509 8.727000 10.203114 9.932835 38 C 6.118852 6.732765 6.868404 8.465021 8.387846 39 C 5.081098 5.852808 5.659952 7.254631 7.186996 40 C 4.564362 5.194983 5.095342 6.501906 6.124142 41 C 5.226519 5.544023 5.897331 7.119691 6.479383 42 F 5.260514 5.383515 5.826317 6.757324 5.780670 43 F 3.891409 4.659285 4.114099 5.422399 4.975170 44 F 6.931438 7.618370 7.679391 9.362100 9.481215 45 C 7.529080 6.832918 8.640411 9.300936 8.664970 46 C 7.275430 6.378013 8.363510 8.801766 8.201051 47 F 8.359047 7.376546 9.378530 9.631034 8.900752 48 F 8.779495 8.122591 9.848191 10.494187 9.707830 49 Cl 3.422134 3.655286 3.851797 4.599741 6.487963 11 12 13 14 15 11 C 0.000000 12 C 1.395769 0.000000 13 F 2.369658 1.339046 0.000000 14 C 2.421986 1.383708 2.342146 0.000000 15 C 2.829978 2.422234 3.630094 1.397711 0.000000 16 C 2.422280 2.760405 4.099161 2.389182 1.394916 17 C 1.394755 2.387763 3.619442 2.761522 2.422796 18 F 2.370069 3.620040 4.736999 4.099257 3.628247 19 F 3.629188 4.099629 5.438537 3.622918 2.371210 20 F 3.627512 2.340001 2.665605 1.338478 2.373933 21 C 4.842971 5.736283 5.895018 6.797704 7.127694 22 C 5.809000 6.747598 7.050919 7.667347 7.812773 23 F 6.949386 7.955304 8.218543 8.927159 9.057504 24 F 5.340927 6.242138 6.216248 7.448426 7.900365 25 S 4.604450 4.063893 5.111571 2.773641 1.774946 26 S 5.469897 4.951719 5.896064 3.784841 3.026236 27 C 5.696779 5.610142 6.743730 4.677788 3.596060 28 C 5.458491 5.591567 6.700083 4.951706 4.016275 29 F 4.962176 5.013883 5.963207 4.550067 3.963942 30 C 6.194349 6.577373 7.733744 6.080142 5.063465 31 F 6.409418 6.942997 8.016068 6.682770 5.831443 32 C 7.060595 7.473673 8.707107 6.870310 5.680071 33 S 8.364357 8.955652 10.194947 8.482409 7.294566 34 S 7.827079 8.681488 9.952067 8.430033 7.247127 35 C 7.254022 8.237675 9.407832 8.233079 7.250014 36 C 8.240602 9.220705 10.318071 9.274447 8.371992 37 F 9.423018 10.334052 11.458315 10.273751 9.296549 38 C 8.222272 9.256421 10.236765 9.487876 8.755426 39 C 7.215717 8.325569 9.231129 8.723778 8.130621 40 C 6.053761 7.214173 8.195133 7.601085 6.962277 41 C 6.071050 7.158628 8.287194 7.321399 6.461527 42 F 5.220619 6.314328 7.511046 6.430916 5.506006 43 F 5.177121 6.430006 7.308983 7.023226 6.572815 44 F 9.390075 10.392995 11.314082 10.640446 9.952294 45 C 7.221011 7.464405 8.720244 6.652018 5.363085 46 C 6.609383 6.620661 7.826049 5.647698 4.397468 47 F 7.220291 7.072574 8.242577 5.941419 4.696443 48 F 8.269834 8.537844 9.819748 7.686948 6.340350 49 Cl 6.588131 6.648218 6.542376 7.217947 7.736579 16 17 18 19 20 16 C 0.000000 17 C 1.386275 0.000000 18 F 2.342409 1.338060 0.000000 19 F 1.339561 2.343592 2.667040 0.000000 20 F 3.622130 4.099596 5.437478 4.742087 0.000000 21 C 6.417228 5.270180 4.954931 7.092609 7.763063 22 C 7.006235 5.975369 5.493909 7.474997 8.666596 23 F 8.178160 7.095051 6.467128 8.578511 9.949725 24 F 7.197362 5.932446 5.582283 7.942608 8.388165 25 S 2.763789 4.059780 5.101715 3.003790 3.022041 26 S 3.790822 4.953348 5.892153 3.891263 3.879890 27 C 3.705109 4.825364 5.398826 3.276189 5.188266 28 C 3.805547 4.600747 4.976602 3.444570 5.637804 29 F 3.875714 4.401783 4.902486 3.951157 5.185046 30 C 4.535725 5.176767 5.201496 3.876594 6.896871 31 F 5.168420 5.492304 5.326110 4.654408 7.568286 32 C 5.107216 5.889857 5.807820 4.138459 7.683795 33 S 6.542085 7.140982 6.773890 5.482928 9.376750 34 S 6.183919 6.520427 5.814307 5.053732 9.522988 35 C 6.095396 6.096955 5.250348 5.242089 9.395000 36 C 7.267260 7.192405 6.351018 6.507691 10.403889 37 F 8.262372 8.331341 7.551875 7.399350 11.346477 38 C 7.643432 7.346651 6.465632 7.091466 10.629758 39 C 6.978185 6.465651 5.529417 6.615682 9.907320 40 C 5.736422 5.206237 4.200131 5.362544 8.837778 41 C 5.214316 4.978402 4.017247 4.552489 8.552316 42 F 4.185628 4.002007 3.011201 3.455071 7.696877 43 F 5.337168 4.521639 3.454864 5.231582 8.289712 44 F 8.891247 8.585394 7.736242 8.369090 11.740450 45 C 5.000687 6.037650 6.143157 3.960287 7.340241 46 C 4.359279 5.560948 5.962821 3.549094 6.179787 47 F 4.896665 6.221524 6.739331 4.131158 6.288627 48 F 5.959197 7.022514 7.040206 4.793627 8.353442 49 Cl 7.674372 7.128852 7.472748 8.444376 7.602594 21 22 23 24 25 21 C 0.000000 22 C 1.382447 0.000000 23 F 2.345370 1.341282 0.000000 24 F 1.339767 2.341942 2.673485 0.000000 25 S 8.743029 9.312668 10.572856 9.596558 0.000000 26 S 8.657134 9.011920 10.307930 9.708195 2.126570 27 C 8.348754 8.474812 9.690230 9.485159 3.014277 28 C 7.321136 7.301381 8.488139 8.528910 4.004668 29 F 6.428273 6.469050 7.719024 7.657102 4.320633 30 C 7.477790 7.234239 8.292543 8.710235 5.113182 31 F 6.760441 6.315477 7.291086 8.034245 6.175573 32 C 8.622933 8.353035 9.334932 9.810558 5.445802 33 S 9.291422 8.797302 9.587995 10.464425 7.152391 34 S 8.681240 8.224920 8.872366 9.695187 7.438565 35 C 7.221718 6.622224 7.183228 8.242249 7.804235 36 C 7.455916 6.621914 7.022502 8.501319 8.941803 37 F 8.714574 7.826463 8.190403 9.785840 9.669074 38 C 6.630190 5.637151 5.882081 7.638968 9.533850 39 C 5.330220 4.382495 4.638103 6.283951 9.133481 40 C 4.981260 4.363602 4.858791 5.914364 8.017501 41 C 6.034404 5.576349 6.192355 6.992434 7.290318 42 F 6.154458 5.993018 6.727331 7.024599 6.360187 43 F 3.937556 3.560549 4.106342 4.745500 7.862776 44 F 7.312137 6.158666 6.218125 8.299323 10.702370 45 C 9.493114 9.379617 10.424275 10.634273 4.737385 46 C 9.374548 9.434499 10.583437 10.491455 3.521291 47 F 10.452266 10.610816 11.780160 11.514806 3.383485 48 F 10.653855 10.513964 11.500425 11.761638 5.549592 49 Cl 4.334817 4.434000 5.405526 5.227714 8.888762 26 27 28 29 30 26 S 0.000000 27 C 1.777270 0.000000 28 C 2.757553 1.394995 0.000000 29 F 2.986024 2.367844 1.337278 0.000000 30 C 4.056192 2.421901 1.387229 2.345691 0.000000 31 F 5.097651 3.629031 2.344981 2.675378 1.337984 32 C 4.604147 2.827231 2.423337 3.630479 1.395765 33 S 6.375122 4.599452 4.058503 5.103278 2.762860 34 S 7.206469 5.505529 4.943213 5.867050 3.750391 35 C 7.466868 5.865376 4.939867 5.495357 3.767802 36 C 8.374141 6.764171 5.694689 6.108108 4.448336 37 F 8.958028 7.264294 6.271979 6.817013 4.922346 38 C 8.935275 7.457754 6.250965 6.381896 5.149430 39 C 8.707235 7.398291 6.175827 6.112296 5.298784 40 C 7.833819 6.579090 5.477608 5.490749 4.728434 41 C 7.171187 5.764883 4.816126 5.153043 3.936776 42 F 6.579581 5.296635 4.595134 5.022311 3.975022 43 F 7.897253 6.881470 5.846313 5.664813 5.382920 44 F 9.945661 8.470303 7.218406 7.280632 6.096711 45 C 4.070897 2.422707 2.764868 4.101902 2.391433 46 C 2.781681 1.396973 2.390394 3.620467 2.761635 47 F 3.027953 2.370155 3.621212 4.735513 4.100444 48 F 5.119495 3.629316 4.102683 5.439838 3.623125 49 Cl 7.947827 8.051601 7.042091 5.747063 7.550287 31 32 33 34 35 31 F 0.000000 32 C 2.369754 0.000000 33 S 3.000710 1.774698 0.000000 34 S 3.794204 3.024450 2.122491 0.000000 35 C 3.237003 3.683529 3.027695 1.778148 0.000000 36 C 3.591315 4.468422 3.506289 2.779979 1.396347 37 F 4.161635 4.687397 3.310229 3.023633 2.369095 38 C 4.058323 5.476982 4.739702 4.069822 2.422385 39 C 4.230282 5.846448 5.480184 4.606635 2.829202 40 C 3.916492 5.257986 5.171770 4.057810 2.421204 41 C 3.414035 4.182952 4.061643 2.760271 1.394707 42 F 3.861682 4.142638 4.400572 2.994702 2.370622 43 F 4.687802 6.056304 6.252435 5.099904 3.628601 44 F 4.916417 6.425828 5.528166 5.117621 3.629071 45 C 3.622192 1.396452 2.769812 3.844342 4.828811 46 C 4.099370 2.419640 4.058801 5.015563 5.790778 47 F 5.438270 3.628350 5.106917 5.990734 6.951753 48 F 4.739114 2.371960 3.015646 3.979774 5.346347 49 Cl 6.877370 8.940820 9.875937 10.202870 8.938737 36 37 38 39 40 36 C 0.000000 37 F 1.339189 0.000000 38 C 1.383224 2.342727 0.000000 39 C 2.420671 3.629421 1.396836 0.000000 40 C 2.759034 4.097982 2.388558 1.394655 0.000000 41 C 2.389011 3.619785 2.763722 2.424526 1.387393 42 F 3.621579 4.737119 4.101783 3.630875 2.345283 43 F 4.097827 5.436885 3.620802 2.369085 1.339077 44 F 2.341290 2.669558 1.338436 2.371794 3.620636 45 C 5.750723 5.934741 6.805366 7.106888 6.374061 46 C 6.760079 7.091488 7.672022 7.783803 6.950865 47 F 7.977500 8.259339 8.942549 9.048098 8.152089 48 F 6.265025 6.255369 7.465366 7.898053 7.181843 49 Cl 8.955148 9.889706 8.255297 7.448208 7.422178 41 42 43 44 45 41 C 0.000000 42 F 1.338370 0.000000 43 F 2.344667 2.671728 0.000000 44 F 4.101832 5.440048 4.738151 0.000000 45 C 5.219747 4.876416 7.036898 7.793274 0.000000 46 C 5.914327 5.399453 7.401871 8.696896 1.383450 47 F 7.066339 6.417011 8.540832 9.983630 2.342636 48 F 5.913325 5.545792 7.919509 8.420290 1.338121 49 Cl 8.182951 8.460178 6.974384 8.630310 9.746408 46 47 48 49 46 C 0.000000 47 F 1.339089 0.000000 48 F 2.341251 2.669301 0.000000 49 Cl 9.358462 10.405791 11.070951 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.743208 3.423265 -0.474088 2 16 0 -3.865349 2.408028 1.390832 3 6 0 -3.650994 0.724683 0.864888 4 6 0 -2.525614 -0.003567 1.246884 5 9 0 -1.588833 0.554295 2.021055 6 6 0 -2.339746 -1.307899 0.817747 7 9 0 -1.234201 -1.957278 1.197050 8 6 0 -3.278458 -1.938102 0.000587 9 16 0 -3.087535 -3.639688 -0.468387 10 16 0 -1.939998 -3.491516 -2.251793 11 6 0 -0.282251 -3.426206 -1.611256 12 6 0 0.274245 -4.484142 -0.890662 13 9 0 -0.455373 -5.576368 -0.630383 14 6 0 1.577978 -4.431376 -0.430070 15 6 0 2.391731 -3.325145 -0.690177 16 6 0 1.836347 -2.268864 -1.412402 17 6 0 0.526052 -2.317645 -1.862409 18 9 0 0.045644 -1.274201 -2.548585 19 9 0 2.564607 -1.176321 -1.677753 20 9 0 2.050567 -5.468420 0.271872 21 6 0 -4.407638 -1.209828 -0.377069 22 6 0 -4.595577 0.089629 0.055656 23 9 0 -5.687281 0.755495 -0.349118 24 9 0 -5.339166 -1.767484 -1.162087 25 16 0 4.084997 -3.275903 -0.160216 26 16 0 3.894552 -2.400202 1.768301 27 6 0 3.746049 -0.682267 1.337794 28 6 0 2.548427 -0.002513 1.560607 29 9 0 1.501253 -0.643828 2.090187 30 6 0 2.425702 1.346666 1.262182 31 9 0 1.260316 1.956298 1.508002 32 6 0 3.493080 2.065351 0.721485 33 16 0 3.364762 3.814112 0.447765 34 16 0 2.537837 3.874424 -1.506084 35 6 0 0.799736 3.732382 -1.158753 36 6 0 0.104397 4.725188 -0.465482 37 9 0 0.755629 5.800545 -0.004037 38 6 0 -1.255520 4.621413 -0.234905 39 6 0 -1.985193 3.526813 -0.704561 40 6 0 -1.292604 2.539061 -1.404368 41 6 0 0.074480 2.634346 -1.620844 42 9 0 0.687742 1.657161 -2.299262 43 9 0 -1.944031 1.469655 -1.878857 44 9 0 -1.867854 5.597464 0.446109 45 6 0 4.685241 1.379533 0.479651 46 6 0 4.810282 0.036763 0.788305 47 9 0 5.982665 -0.569290 0.561635 48 9 0 5.739215 2.020034 -0.039449 49 17 0 -3.779761 -2.114458 3.815549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0515942 0.0483930 0.0306225 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9769.3926928927 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9769.2175430040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.86D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.982910 -0.002389 0.004693 -0.184009 Ang= -21.22 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 83761968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 5279. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 3957 424. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 5279. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3077 2222. Error on total polarization charges = 0.03231 SCF Done: E(RB3LYP) = -6158.91688180 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000370009 -0.000190226 0.000681888 2 16 -0.000134890 -0.000515127 -0.000242720 3 6 0.000140231 0.000318519 -0.000364792 4 6 -0.000518323 -0.000160160 -0.002081246 5 9 -0.000078034 -0.000431107 0.000955867 6 6 0.001132162 0.001291308 -0.000438797 7 9 -0.000010265 -0.000015740 -0.000069543 8 6 -0.002206196 -0.001124644 -0.000246446 9 16 -0.000220240 0.000256609 -0.000382595 10 16 0.000600198 -0.000111437 0.001274548 11 6 0.000162406 -0.000062067 0.000036113 12 6 -0.000156369 0.000512394 0.000041541 13 9 -0.000070285 -0.000144718 -0.000090491 14 6 -0.000453119 -0.000439829 0.000229457 15 6 0.000913684 0.000497245 0.001087518 16 6 -0.000450005 -0.000227359 -0.000136610 17 6 0.000739072 -0.000250806 -0.000200645 18 9 0.000072835 -0.000171283 0.000029739 19 9 0.000246318 0.000161412 -0.000236689 20 9 -0.000054450 -0.000261466 -0.000573738 21 6 0.001012488 0.000824212 0.000648947 22 6 0.000040506 -0.000769526 -0.001151634 23 9 -0.000424357 0.000924095 0.000817861 24 9 0.000061005 -0.000414620 -0.000215020 25 16 -0.000844107 0.000133036 0.000600879 26 16 -0.000234662 0.000276406 -0.001128707 27 6 -0.000347175 -0.000583433 -0.001053841 28 6 -0.000254063 -0.000449276 0.000858494 29 9 0.000983828 -0.000244841 -0.000318709 30 6 -0.001114999 0.000202176 0.000468001 31 9 0.000399395 0.000324812 -0.000006084 32 6 0.001005954 0.001057667 0.000627811 33 16 -0.000206882 -0.000564402 -0.001322095 34 16 0.000052755 -0.000356320 0.000430919 35 6 0.000252911 -0.000056259 0.000042742 36 6 -0.000625760 -0.000409530 0.000110199 37 9 0.000169342 0.000030828 -0.000127276 38 6 0.000618956 0.000172646 0.000408811 39 6 -0.000440480 -0.000470694 0.000309766 40 6 0.000023959 0.000811270 -0.000071675 41 6 0.000391720 -0.000334166 -0.001124746 42 9 0.000284140 0.000079385 0.000635446 43 9 -0.000544651 0.000331699 0.000019391 44 9 -0.000393645 0.000050676 -0.000203581 45 6 0.000134475 -0.000702152 0.000287308 46 6 -0.000720196 0.000872360 0.001372820 47 9 0.000509100 0.000100604 -0.000401059 48 9 -0.000010339 0.000230705 -0.000042645 49 17 0.000196043 0.000001126 0.000255317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206196 RMS 0.000591552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509041 RMS 0.000471963 Search for a local minimum. Step number 49 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 4.04D-04 DEPred=-3.78D-05 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.18D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 -1 ITU= 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00002 0.00211 0.00504 0.00674 Eigenvalues --- 0.00947 0.01129 0.01302 0.01499 0.01609 Eigenvalues --- 0.01712 0.01807 0.01926 0.01993 0.02001 Eigenvalues --- 0.02108 0.02165 0.02168 0.02231 0.02248 Eigenvalues --- 0.02307 0.02312 0.02334 0.02349 0.02372 Eigenvalues --- 0.02381 0.02396 0.02420 0.02430 0.02451 Eigenvalues --- 0.02477 0.02503 0.02522 0.02562 0.02570 Eigenvalues --- 0.02666 0.02738 0.02789 0.02926 0.03072 Eigenvalues --- 0.03235 0.03459 0.04420 0.04788 0.08610 Eigenvalues --- 0.09930 0.11331 0.11948 0.13111 0.16061 Eigenvalues --- 0.16689 0.17321 0.19902 0.21811 0.23181 Eigenvalues --- 0.23374 0.23985 0.24514 0.24624 0.24803 Eigenvalues --- 0.24907 0.24919 0.24963 0.24975 0.24990 Eigenvalues --- 0.24995 0.24997 0.24998 0.24999 0.25009 Eigenvalues --- 0.25017 0.25024 0.25039 0.25040 0.25060 Eigenvalues --- 0.25086 0.25102 0.25174 0.25266 0.25440 Eigenvalues --- 0.25497 0.25781 0.25880 0.26028 0.26202 Eigenvalues --- 0.26674 0.26973 0.27245 0.28194 0.28421 Eigenvalues --- 0.28719 0.29080 0.29228 0.29715 0.29826 Eigenvalues --- 0.30087 0.30381 0.30577 0.31581 0.33036 Eigenvalues --- 0.36500 0.42417 0.43418 0.44146 0.44489 Eigenvalues --- 0.44594 0.44831 0.45182 0.45291 0.46928 Eigenvalues --- 0.47074 0.48014 0.48223 0.48583 0.48805 Eigenvalues --- 0.49209 0.49450 0.49817 0.50111 0.50441 Eigenvalues --- 0.50903 0.50990 0.51530 0.52346 0.53253 Eigenvalues --- 0.53992 0.54039 0.54596 0.54790 0.55226 Eigenvalues --- 0.55685 0.56436 0.56515 0.56804 0.56947 Eigenvalues --- 0.57000 0.58030 0.58112 0.59246 0.59605 Eigenvalues --- 0.60060 Eigenvalue 1 is 9.73D-07 Eigenvector: R10 A13 D25 D24 D19 1 0.45223 0.40120 -0.37907 -0.36742 0.30854 D16 A11 A14 D3 D65 1 0.28007 -0.24136 -0.12394 0.09731 0.08804 Eigenvalue 2 is 2.34D-05 Eigenvector: D3 D4 R10 D2 D56 1 0.36446 -0.30952 0.29435 0.25569 -0.20513 D5 D16 D7 D33 D34 1 -0.20269 -0.19804 0.18307 0.18180 0.16959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.37102389D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26266 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.73734 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06023305 RMS(Int)= 0.00054241 Iteration 2 RMS(Cart)= 0.00101334 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01919 -0.00089 -0.00526 0.00000 -0.00526 4.01393 R2 3.35630 0.00007 0.00208 0.00000 0.00208 3.35838 R3 3.35724 0.00073 0.00118 0.00000 0.00118 3.35842 R4 2.63395 0.00000 -0.00016 0.00000 -0.00017 2.63378 R5 2.63912 0.00016 -0.00069 0.00000 -0.00069 2.63843 R6 2.52695 0.00077 0.00053 0.00000 0.00053 2.52747 R7 2.61847 0.00018 -0.00010 0.00000 -0.00011 2.61836 R8 2.52672 -0.00001 0.00085 0.00000 0.00085 2.52757 R9 2.63621 -0.00143 -0.00255 0.00000 -0.00255 2.63366 R10 6.46690 0.00030 0.04078 0.00000 0.04078 6.50767 R11 3.35488 -0.00027 0.00114 0.00000 0.00113 3.35601 R12 2.63754 0.00058 0.00104 0.00000 0.00105 2.63859 R13 4.01732 -0.00167 -0.00553 0.00000 -0.00554 4.01178 R14 3.36067 -0.00017 0.00029 0.00000 0.00030 3.36097 R15 2.63762 0.00035 -0.00016 0.00000 -0.00016 2.63746 R16 2.63570 0.00012 0.00042 0.00000 0.00042 2.63612 R17 2.53043 -0.00018 -0.00048 0.00000 -0.00048 2.52995 R18 2.61483 0.00001 0.00066 0.00000 0.00067 2.61550 R19 2.64129 -0.00093 -0.00178 0.00000 -0.00178 2.63951 R20 2.52936 -0.00045 -0.00067 0.00000 -0.00067 2.52869 R21 2.63601 0.00067 0.00052 0.00000 0.00052 2.63653 R22 3.35416 0.00058 0.00332 0.00000 0.00332 3.35748 R23 2.61968 0.00053 0.00051 0.00000 0.00051 2.62019 R24 2.53140 -0.00015 -0.00062 0.00000 -0.00062 2.53079 R25 2.52857 0.00013 -0.00027 0.00000 -0.00027 2.52830 R26 2.61245 -0.00005 0.00079 0.00000 0.00079 2.61324 R27 2.53179 -0.00011 -0.00035 0.00000 -0.00035 2.53144 R28 2.53465 -0.00087 -0.00174 0.00000 -0.00174 2.53291 R29 4.01864 -0.00061 -0.00593 0.00000 -0.00593 4.01271 R30 3.35855 -0.00002 0.00150 0.00000 0.00151 3.36006 R31 2.63616 0.00077 0.00067 0.00000 0.00067 2.63682 R32 2.63990 -0.00103 -0.00181 0.00000 -0.00180 2.63809 R33 2.52709 0.00031 -0.00023 0.00000 -0.00023 2.52686 R34 2.62148 -0.00049 -0.00061 0.00000 -0.00061 2.62087 R35 2.52842 0.00028 0.00078 0.00000 0.00078 2.52920 R36 2.63761 -0.00015 -0.00074 0.00000 -0.00075 2.63687 R37 3.35369 0.00099 0.00370 0.00000 0.00370 3.35739 R38 2.63891 0.00004 -0.00003 0.00000 -0.00003 2.63888 R39 4.01093 -0.00013 -0.00154 0.00000 -0.00154 4.00938 R40 3.36021 -0.00013 0.00033 0.00000 0.00033 3.36054 R41 2.63871 -0.00027 -0.00079 0.00000 -0.00079 2.63793 R42 2.63561 0.00025 0.00062 0.00000 0.00062 2.63623 R43 2.53070 -0.00011 -0.00052 0.00000 -0.00052 2.53019 R44 2.61391 0.00012 0.00114 0.00000 0.00115 2.61506 R45 2.63964 0.00011 -0.00048 0.00000 -0.00048 2.63916 R46 2.52928 -0.00036 -0.00051 0.00000 -0.00051 2.52877 R47 2.63552 0.00053 0.00087 0.00000 0.00087 2.63639 R48 2.62179 -0.00039 -0.00068 0.00000 -0.00068 2.62111 R49 2.53049 0.00012 -0.00026 0.00000 -0.00026 2.53023 R50 2.52915 -0.00042 -0.00073 0.00000 -0.00073 2.52842 R51 2.61434 0.00028 0.00103 0.00000 0.00104 2.61538 R52 2.52868 -0.00011 -0.00004 0.00000 -0.00004 2.52864 R53 2.53051 -0.00037 -0.00054 0.00000 -0.00054 2.52997 A1 1.77058 -0.00185 -0.00087 0.00000 -0.00089 1.76968 A2 1.75766 0.00107 0.00648 0.00000 0.00648 1.76414 A3 2.10755 -0.00045 -0.00303 0.00000 -0.00302 2.10453 A4 2.11858 0.00077 0.00321 0.00000 0.00326 2.12184 A5 2.05705 -0.00031 -0.00038 0.00000 -0.00037 2.05668 A6 2.10171 -0.00038 -0.00082 0.00000 -0.00079 2.10092 A7 2.11210 0.00009 0.00031 0.00000 0.00033 2.11243 A8 2.06922 0.00030 0.00057 0.00000 0.00060 2.06982 A9 2.07171 -0.00011 -0.00090 0.00000 -0.00090 2.07081 A10 2.11343 0.00023 0.00050 0.00000 0.00050 2.11393 A11 1.46471 -0.00026 0.00319 0.00000 0.00319 1.46790 A12 2.09803 -0.00012 0.00041 0.00000 0.00041 2.09844 A13 1.55575 0.00019 -0.00013 0.00000 -0.00013 1.55562 A14 1.69462 -0.00007 -0.00430 0.00000 -0.00430 1.69032 A15 2.11222 0.00010 0.00074 0.00000 0.00073 2.11296 A16 2.05689 0.00007 -0.00005 0.00000 -0.00004 2.05684 A17 2.11255 -0.00019 -0.00115 0.00000 -0.00113 2.11142 A18 1.78529 -0.00251 -0.00784 0.00000 -0.00789 1.77740 A19 1.77581 -0.00104 -0.00544 0.00000 -0.00543 1.77038 A20 2.12912 -0.00017 -0.00333 0.00000 -0.00330 2.12582 A21 2.09965 0.00007 0.00248 0.00000 0.00249 2.10214 A22 2.05368 0.00010 0.00125 0.00000 0.00126 2.05494 A23 2.09596 -0.00001 0.00003 0.00000 0.00003 2.09599 A24 2.11601 0.00001 -0.00037 0.00000 -0.00038 2.11564 A25 2.07121 -0.00000 0.00033 0.00000 0.00033 2.07154 A26 2.11389 0.00016 -0.00052 0.00000 -0.00053 2.11337 A27 2.06882 0.00021 0.00055 0.00000 0.00055 2.06938 A28 2.10046 -0.00037 -0.00003 0.00000 -0.00003 2.10043 A29 2.05315 0.00009 0.00121 0.00000 0.00122 2.05437 A30 2.11976 -0.00076 -0.00429 0.00000 -0.00427 2.11549 A31 2.10995 0.00066 0.00267 0.00000 0.00267 2.11262 A32 2.11502 -0.00001 -0.00013 0.00000 -0.00013 2.11489 A33 2.09868 0.00037 -0.00000 0.00000 -0.00000 2.09868 A34 2.06946 -0.00037 0.00011 0.00000 0.00011 2.06958 A35 2.11447 -0.00036 -0.00140 0.00000 -0.00140 2.11307 A36 2.09911 0.00025 0.00088 0.00000 0.00088 2.09999 A37 2.06961 0.00011 0.00052 0.00000 0.00052 2.07012 A38 2.11268 -0.00017 -0.00040 0.00000 -0.00040 2.11229 A39 2.09886 0.00051 0.00156 0.00000 0.00156 2.10042 A40 2.07160 -0.00034 -0.00114 0.00000 -0.00114 2.07046 A41 2.11397 0.00010 0.00014 0.00000 0.00014 2.11411 A42 2.09397 0.00049 0.00155 0.00000 0.00157 2.09554 A43 2.07468 -0.00056 -0.00131 0.00000 -0.00128 2.07339 A44 1.76885 -0.00079 0.00162 0.00000 0.00168 1.77053 A45 1.75774 -0.00003 0.00726 0.00000 0.00730 1.76504 A46 2.09909 0.00091 0.00252 0.00000 0.00250 2.10159 A47 2.12839 -0.00100 -0.00275 0.00000 -0.00273 2.12566 A48 2.05561 0.00010 0.00017 0.00000 0.00017 2.05578 A49 2.09652 0.00120 0.00295 0.00000 0.00296 2.09948 A50 2.11239 -0.00015 -0.00030 0.00000 -0.00028 2.11211 A51 2.07411 -0.00104 -0.00253 0.00000 -0.00252 2.07159 A52 2.07221 -0.00056 -0.00152 0.00000 -0.00151 2.07070 A53 2.11351 0.00025 0.00096 0.00000 0.00097 2.11448 A54 2.09745 0.00031 0.00053 0.00000 0.00054 2.09799 A55 2.10811 0.00109 0.00440 0.00000 0.00440 2.11251 A56 2.05676 -0.00030 -0.00110 0.00000 -0.00110 2.05566 A57 2.11642 -0.00078 -0.00269 0.00000 -0.00267 2.11376 A58 1.77027 0.00047 0.00255 0.00000 0.00251 1.77278 A59 1.77087 -0.00021 0.00103 0.00000 0.00097 1.77184 A60 2.12579 -0.00000 0.00025 0.00000 0.00026 2.12606 A61 2.10188 -0.00018 -0.00030 0.00000 -0.00030 2.10158 A62 2.05478 0.00019 0.00031 0.00000 0.00031 2.05509 A63 2.09422 0.00028 0.00114 0.00000 0.00114 2.09536 A64 2.11648 -0.00032 -0.00085 0.00000 -0.00085 2.11563 A65 2.07248 0.00005 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-1.42546 -0.00086 -0.00715 0.00000 -0.00709 -1.43255 D2 -1.57822 -0.00037 -0.03117 0.00000 -0.03115 -1.60937 D3 1.60431 -0.00056 -0.02927 0.00000 -0.02926 1.57506 D4 1.99603 -0.00034 -0.01907 0.00000 -0.01907 1.97695 D5 -1.14178 -0.00099 -0.04091 0.00000 -0.04091 -1.18269 D6 0.00354 -0.00019 -0.01199 0.00000 -0.01199 -0.00845 D7 -3.11869 -0.00099 -0.03584 0.00000 -0.03585 3.12864 D8 3.14147 0.00044 0.00905 0.00000 0.00906 -3.13266 D9 0.01924 -0.00036 -0.01480 0.00000 -0.01480 0.00444 D10 3.11397 0.00092 0.03198 0.00000 0.03196 -3.13726 D11 0.00915 0.00007 0.01337 0.00000 0.01336 0.02251 D12 -0.02394 0.00028 0.01071 0.00000 0.01070 -0.01323 D13 -3.12876 -0.00056 -0.00791 0.00000 -0.00790 -3.13665 D14 3.12552 0.00039 0.01530 0.00000 0.01529 3.14081 D15 -0.01077 0.00023 0.01390 0.00000 0.01390 0.00313 D16 -1.66249 0.00048 0.01705 0.00000 0.01705 -1.64544 D17 0.00294 -0.00039 -0.00813 0.00000 -0.00814 -0.00520 D18 -3.13336 -0.00055 -0.00953 0.00000 -0.00952 3.14030 D19 1.49811 -0.00030 -0.00638 0.00000 -0.00637 1.49174 D20 -3.07686 0.00034 -0.00009 0.00000 -0.00010 -3.07696 D21 0.00610 -0.00001 -0.00816 0.00000 -0.00817 -0.00206 D22 0.07011 0.00017 -0.00150 0.00000 -0.00151 0.06860 D23 -3.13011 -0.00018 -0.00957 0.00000 -0.00957 -3.13968 D24 -1.55564 0.00001 0.00112 0.00000 0.00112 -1.55452 D25 1.52733 -0.00034 -0.00695 0.00000 -0.00695 1.52038 D26 -1.55526 0.00024 0.01674 0.00000 0.01674 -1.53852 D27 1.64683 0.00059 0.02502 0.00000 0.02502 1.67185 D28 -0.01078 -0.00007 0.00405 0.00000 0.00405 -0.00672 D29 3.14041 0.00006 0.00003 0.00000 0.00003 3.14044 D30 3.07218 -0.00040 -0.00395 0.00000 -0.00394 3.06824 D31 -0.05982 -0.00028 -0.00797 0.00000 -0.00796 -0.06778 D32 1.49396 0.00017 -0.02214 0.00000 -0.02214 1.47182 D33 1.09742 0.00062 0.04866 0.00000 0.04868 1.14610 D34 -2.08611 0.00060 0.06445 0.00000 0.06447 -2.02164 D35 -0.03252 0.00010 0.01200 0.00000 0.01200 -0.02051 D36 3.11104 0.00004 0.01567 0.00000 0.01567 3.12671 D37 -3.13322 0.00011 -0.00341 0.00000 -0.00341 -3.13664 D38 0.01033 0.00005 0.00026 0.00000 0.00025 0.01059 D39 -3.10100 0.00001 -0.01536 0.00000 -0.01535 -3.11635 D40 0.03998 0.00002 -0.01248 0.00000 -0.01247 0.02750 D41 0.00043 -0.00001 -0.00029 0.00000 -0.00029 0.00014 D42 3.14141 -0.00000 0.00258 0.00000 0.00258 -3.13919 D43 -0.01930 0.00000 0.00377 0.00000 0.00378 -0.01553 D44 3.12507 0.00024 0.00566 0.00000 0.00567 3.13074 D45 3.12423 -0.00005 0.00739 0.00000 0.00740 3.13162 D46 -0.01458 0.00018 0.00929 0.00000 0.00929 -0.00529 D47 0.01666 -0.00011 -0.00751 0.00000 -0.00751 0.00916 D48 -3.09799 0.00014 0.00521 0.00000 0.00523 -3.09276 D49 -3.12776 -0.00034 -0.00943 0.00000 -0.00943 -3.13720 D50 0.04076 -0.00009 0.00329 0.00000 0.00330 0.04407 D51 -0.00592 0.00015 0.00748 0.00000 0.00748 0.00155 D52 3.12805 0.00019 0.00538 0.00000 0.00538 3.13343 D53 3.10889 -0.00011 -0.00535 0.00000 -0.00535 3.10354 D54 -0.04032 -0.00007 -0.00745 0.00000 -0.00745 -0.04776 D55 -1.57360 -0.00032 -0.04036 0.00000 -0.04034 -1.61394 D56 1.59580 -0.00006 -0.02718 0.00000 -0.02716 1.56865 D57 -0.00248 -0.00010 -0.00371 0.00000 -0.00370 -0.00619 D58 3.13971 -0.00011 -0.00654 0.00000 -0.00653 3.13318 D59 -3.13658 -0.00014 -0.00164 0.00000 -0.00164 -3.13823 D60 0.00561 -0.00015 -0.00447 0.00000 -0.00447 0.00114 D61 0.02022 -0.00007 -0.00557 0.00000 -0.00557 0.01466 D62 3.12544 0.00079 0.01286 0.00000 0.01286 3.13830 D63 -3.13081 -0.00019 -0.00160 0.00000 -0.00160 -3.13241 D64 -0.02560 0.00067 0.01683 0.00000 0.01683 -0.00876 D65 -1.40206 -0.00006 -0.03390 0.00000 -0.03388 -1.43593 D66 1.96854 -0.00010 0.01841 0.00000 0.01844 1.98698 D67 -1.18812 0.00008 0.01420 0.00000 0.01422 -1.17389 D68 -0.00930 -0.00008 -0.00908 0.00000 -0.00907 -0.01837 D69 3.11271 0.00057 0.00571 0.00000 0.00570 3.11841 D70 -3.13644 -0.00025 -0.00500 0.00000 -0.00500 -3.14144 D71 -0.01443 0.00040 0.00978 0.00000 0.00978 -0.00465 D72 -3.12226 -0.00059 -0.00741 0.00000 -0.00740 -3.12966 D73 0.00898 0.00010 0.00648 0.00000 0.00649 0.01547 D74 0.00463 -0.00040 -0.01149 0.00000 -0.01149 -0.00687 D75 3.13587 0.00028 0.00240 0.00000 0.00240 3.13826 D76 -3.12900 -0.00056 -0.00981 0.00000 -0.00981 -3.13881 D77 0.00739 -0.00001 0.00165 0.00000 0.00166 0.00905 D78 -0.00674 0.00011 0.00479 0.00000 0.00479 -0.00195 D79 3.12965 0.00065 0.01625 0.00000 0.01626 -3.13727 D80 -3.06689 -0.00061 -0.02329 0.00000 -0.02329 -3.09018 D81 0.00956 -0.00038 -0.01137 0.00000 -0.01137 -0.00181 D82 0.06943 -0.00006 -0.01165 0.00000 -0.01165 0.05778 D83 -3.13731 0.00017 0.00027 0.00000 0.00027 -3.13704 D84 -1.53739 0.00009 0.00049 0.00000 0.00052 -1.53688 D85 1.67160 -0.00017 -0.01190 0.00000 -0.01187 1.65972 D86 -0.01936 0.00037 0.00966 0.00000 0.00966 -0.00970 D87 3.13998 -0.00012 0.00068 0.00000 0.00068 3.14067 D88 3.05676 0.00068 0.02186 0.00000 0.02187 3.07863 D89 -0.06709 0.00018 0.01288 0.00000 0.01289 -0.05420 D90 1.48998 -0.00102 -0.01899 0.00000 -0.01900 1.47098 D91 1.14037 0.00002 0.00080 0.00000 0.00081 1.14118 D92 -2.04325 0.00032 0.00957 0.00000 0.00959 -2.03366 D93 -0.03861 0.00034 0.01143 0.00000 0.01144 -0.02717 D94 3.10863 0.00040 0.01188 0.00000 0.01189 3.12053 D95 -3.13926 0.00005 0.00290 0.00000 0.00290 -3.13636 D96 0.00798 0.00012 0.00335 0.00000 0.00335 0.01133 D97 -3.09450 -0.00048 -0.01271 0.00000 -0.01272 -3.10723 D98 0.03249 0.00010 -0.00207 0.00000 -0.00208 0.03041 D99 0.00674 -0.00019 -0.00429 0.00000 -0.00430 0.00244 D100 3.13373 0.00039 0.00635 0.00000 0.00635 3.14008 D101 -0.01572 -0.00001 -0.00095 0.00000 -0.00094 -0.01666 D102 3.13094 -0.00006 0.00023 0.00000 0.00023 3.13117 D103 3.13146 0.00005 -0.00051 0.00000 -0.00050 3.13096 D104 -0.00507 -0.00000 0.00067 0.00000 0.00067 -0.00440 D105 -3.09372 -0.00020 0.00123 0.00000 0.00122 -3.09250 D106 0.00827 -0.00001 -0.00060 0.00000 -0.00060 0.00766 D107 0.04273 -0.00015 0.00002 0.00000 0.00002 0.04275 D108 -3.13847 0.00004 -0.00181 0.00000 -0.00181 -3.14027 D109 3.10855 0.00011 -0.00225 0.00000 -0.00225 3.10630 D110 -0.03722 -0.00014 -0.00504 0.00000 -0.00503 -0.04225 D111 0.00646 -0.00006 -0.00036 0.00000 -0.00035 0.00611 D112 -3.13931 -0.00031 -0.00314 0.00000 -0.00314 3.14074 D113 -0.01413 0.00017 0.00288 0.00000 0.00288 -0.01125 D114 -3.14134 -0.00041 -0.00760 0.00000 -0.00760 3.13424 D115 3.13157 0.00041 0.00561 0.00000 0.00562 3.13719 D116 0.00436 -0.00017 -0.00487 0.00000 -0.00487 -0.00051 D117 0.01248 0.00001 0.00179 0.00000 0.00180 0.01428 D118 -3.11890 -0.00066 -0.01192 0.00000 -0.01191 -3.13081 D119 3.13661 0.00051 0.01063 0.00000 0.01064 -3.13594 D120 0.00523 -0.00017 -0.00307 0.00000 -0.00307 0.00216 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.227781 0.001800 NO RMS Displacement 0.060455 0.001200 NO Predicted change in Energy=-3.591832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.521455 -2.300041 -0.557582 2 16 0 4.260326 -1.437602 1.365889 3 6 0 3.730936 0.203371 0.935330 4 6 0 2.438340 0.632084 1.231814 5 9 0 1.574918 -0.190952 1.836771 6 6 0 2.020565 1.914409 0.914115 7 9 0 0.769410 2.275366 1.219596 8 6 0 2.877145 2.815851 0.284833 9 16 0 2.373349 4.488698 -0.034050 10 16 0 1.440670 4.308231 -1.932583 11 6 0 -0.200283 3.799566 -1.472397 12 6 0 -1.057287 4.638518 -0.758506 13 9 0 -0.644701 5.854616 -0.380034 14 6 0 -2.338249 4.236808 -0.421764 15 6 0 -2.824222 2.983493 -0.801234 16 6 0 -1.970240 2.147365 -1.521070 17 6 0 -0.682747 2.545491 -1.847205 18 9 0 0.095884 1.698858 -2.530559 19 9 0 -2.380664 0.930996 -1.902576 20 9 0 -3.110685 5.078950 0.274450 21 6 0 4.171735 2.385994 -0.013274 22 6 0 4.591804 1.109550 0.313145 23 9 0 5.842970 0.742430 0.002710 24 9 0 5.036119 3.210928 -0.618918 25 16 0 -4.492159 2.493272 -0.434702 26 16 0 -4.240878 1.503320 1.426971 27 6 0 -3.712927 -0.107600 0.890569 28 6 0 -2.424174 -0.559934 1.176057 29 9 0 -1.565886 0.222861 1.838298 30 6 0 -2.008292 -1.824685 0.787535 31 9 0 -0.762884 -2.211255 1.088905 32 6 0 -2.859947 -2.681902 0.089740 33 16 0 -2.351468 -4.329433 -0.338740 34 16 0 -1.402202 -4.009048 -2.208968 35 6 0 0.233001 -3.530172 -1.699828 36 6 0 1.085479 -4.414090 -1.036055 37 9 0 0.668850 -5.651162 -0.738110 38 6 0 2.364620 -4.036186 -0.667310 39 6 0 2.854394 -2.762468 -0.964316 40 6 0 2.006423 -1.882119 -1.636831 41 6 0 0.718688 -2.255486 -1.992068 42 9 0 -0.054104 -1.367737 -2.628377 43 9 0 2.423358 -0.647928 -1.946186 44 9 0 3.133031 -4.921785 -0.022369 45 6 0 -4.146633 -2.224873 -0.202839 46 6 0 -4.565840 -0.967893 0.196807 47 9 0 -5.813533 -0.582088 -0.097829 48 9 0 -5.005262 -3.004159 -0.870655 49 17 0 2.963096 2.639976 4.145886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.124083 0.000000 3 C 3.020063 1.777197 0.000000 4 C 4.017296 2.760654 1.393737 0.000000 5 F 4.343186 2.997880 2.369915 1.337482 0.000000 6 C 5.116829 4.056675 2.419395 1.385578 2.341461 7 F 6.178232 5.098434 3.625549 2.342189 2.666922 8 C 5.439280 4.601493 2.824386 2.420364 3.625627 9 S 7.139708 6.375072 4.598561 4.059570 5.102606 10 S 7.419645 7.200346 5.506371 4.952051 5.871005 11 C 7.767684 7.441830 5.846730 4.930318 5.479614 12 C 8.905411 8.349210 6.742899 5.677349 6.081755 13 F 9.655005 8.960133 7.267251 6.275192 6.811007 14 C 9.476518 8.884584 7.412511 6.208394 6.326050 15 C 9.051744 8.627475 7.329039 6.112034 6.032296 16 C 7.927789 7.746385 6.505107 5.413873 5.413960 17 C 7.226758 7.114983 5.719146 4.783584 5.114377 18 F 6.282477 6.508631 5.240465 4.558570 4.983221 19 F 7.738725 7.771478 6.777522 5.756435 5.557707 20 F 10.648538 9.898915 8.427088 7.175155 7.222714 21 C 4.730487 4.065689 2.420330 2.762446 4.099607 22 C 3.519720 2.775992 1.396198 2.389422 3.621373 23 F 3.364070 3.019199 2.370876 3.621379 4.738275 24 F 5.535289 5.113721 3.628304 4.101720 5.439036 25 S 10.209613 9.762167 8.645226 7.367029 7.012423 26 S 9.756151 8.995734 8.092057 6.738626 6.071406 27 C 8.643436 8.097382 7.450489 6.204970 5.372480 28 C 7.367173 6.744545 6.206928 5.006801 4.070065 29 F 7.011490 6.076599 5.373272 4.070516 3.167947 30 C 6.683779 6.307131 6.088809 5.099571 4.075460 31 F 5.535616 5.089980 5.103765 4.284021 3.179032 32 C 7.419565 7.339968 7.244278 6.352848 5.378194 33 S 7.169616 7.415138 7.691892 7.072874 6.105438 34 S 6.382593 7.173295 7.347121 6.937496 6.309446 35 C 4.605300 5.476935 5.754907 5.548191 5.045658 36 C 4.062521 4.970761 5.675011 5.695378 5.131040 37 F 5.109322 5.922803 6.815595 6.818422 6.104495 38 C 2.770952 3.805290 4.733827 5.040323 4.656165 39 C 1.777179 3.026842 3.629489 4.064367 4.011963 40 C 2.768542 3.780741 3.733527 3.838866 3.887435 41 C 4.064576 4.948536 4.867163 4.657111 4.433446 42 F 5.108143 5.879911 5.430922 5.011251 4.896538 43 F 3.009936 3.868834 3.276829 3.426126 3.903772 44 F 3.014583 3.916322 5.248038 5.735942 5.316474 45 C 8.675670 8.588228 8.321532 7.319993 6.405700 46 C 9.215349 8.915637 8.411526 7.258767 6.403282 47 F 10.486884 10.215528 9.632302 8.446039 7.647540 48 F 9.557831 9.659573 9.480031 8.546920 7.651343 49 Cl 6.996776 5.102729 4.102962 3.577543 3.908095 6 7 8 9 10 6 C 0.000000 7 F 1.337534 0.000000 8 C 1.393672 2.368217 0.000000 9 S 2.765942 3.007173 1.775926 0.000000 10 S 3.764352 3.810428 3.034402 2.122943 0.000000 11 C 3.765823 3.241962 3.677787 3.027760 1.778550 12 C 4.437522 3.582485 4.459869 3.509494 2.779808 13 F 4.929877 4.167680 4.698887 3.330775 3.024977 14 C 5.116382 4.024781 5.451489 4.734229 4.070369 15 C 5.249506 4.183227 5.806309 5.465250 4.606971 16 C 4.680910 3.877282 5.215870 5.153623 4.058693 17 C 3.915488 3.403968 4.158307 4.050100 2.761058 18 F 3.951789 3.853526 4.112119 4.382078 2.995805 19 F 5.317110 4.634464 5.998499 6.224891 5.099922 20 F 6.062443 4.879399 6.401238 5.524328 5.116624 21 C 2.389556 3.620501 1.396284 2.766946 3.851942 22 C 2.760477 4.097740 2.419156 4.057182 5.020408 23 F 4.100607 5.437988 3.629708 5.106285 5.986697 24 F 3.622806 4.739221 2.373610 3.010833 3.982091 25 S 6.676074 5.519810 7.411372 7.160827 6.382490 26 S 6.295846 5.073662 7.327582 7.402368 7.171758 27 C 6.079638 5.087055 7.234813 7.682683 7.350463 28 C 5.093789 4.270808 6.347770 7.068895 6.949798 29 F 4.071618 3.170043 5.373767 6.100870 6.320535 30 C 5.498048 4.971189 6.756832 7.728686 7.543675 31 F 4.979884 4.742865 6.258445 7.482403 7.515899 32 C 6.754633 6.246864 7.948432 8.878075 8.452636 33 S 7.724628 7.469381 8.875940 10.008804 9.567125 34 S 7.520394 7.480963 8.432740 9.549699 8.794057 35 C 6.298536 6.520356 7.155584 8.465116 7.934306 36 C 6.687859 7.066589 7.564844 9.051092 8.775466 37 F 7.860970 8.165327 8.809840 10.306201 10.060416 38 C 6.166755 6.777964 6.936834 8.548376 8.490223 39 C 5.108519 5.873364 5.716514 7.326405 7.275366 40 C 4.573964 5.193655 5.149938 6.579578 6.223180 41 C 5.246791 5.553916 5.963361 7.214968 6.603573 42 F 5.256043 5.362581 5.880597 6.849882 5.910591 43 F 3.861235 4.615557 4.145013 5.481213 5.052660 44 F 6.989144 7.676467 7.747958 9.441103 9.576335 45 C 7.511030 6.814907 8.659109 9.360058 8.768775 46 C 7.225159 6.326904 8.349999 8.830630 8.273448 47 F 8.284299 7.296286 9.339181 9.630263 8.938960 48 F 8.760135 8.098727 9.866104 10.549252 9.805548 49 Cl 3.443713 3.675373 3.866012 4.608409 6.484492 11 12 13 14 15 11 C 0.000000 12 C 1.395684 0.000000 13 F 2.369387 1.338792 0.000000 14 C 2.421963 1.384062 2.342466 0.000000 15 C 2.828690 2.421361 3.629197 1.396770 0.000000 16 C 2.421752 2.760584 4.099113 2.389493 1.395191 17 C 1.394975 2.388787 3.619992 2.762811 2.423183 18 F 2.370737 3.620990 4.737461 4.100391 3.628755 19 F 3.628747 4.099504 5.438174 3.622568 2.371169 20 F 3.627498 2.340390 2.666662 1.338124 2.372783 21 C 4.820972 5.742117 5.946756 6.780285 7.065501 22 C 5.778273 6.746427 7.100501 7.638420 7.729873 23 F 6.931301 7.960684 8.268664 8.906357 8.988265 24 F 5.338055 6.259960 6.270396 7.447993 7.865744 25 S 4.604716 4.062668 5.109262 2.771176 1.776704 26 S 5.477726 4.974035 5.927186 3.809170 3.026999 27 C 5.760921 5.683089 6.824695 4.741923 3.634122 28 C 5.564642 5.712689 6.836256 5.056595 4.077449 29 F 5.061461 5.147824 6.122601 4.670781 4.021396 30 C 6.325218 6.713244 7.886334 6.189748 5.129181 31 F 6.557954 7.100633 8.199392 6.807453 5.899758 32 C 7.177988 7.586676 8.831769 6.957181 5.735138 33 S 8.484892 9.070570 10.326161 8.566654 7.342770 34 S 7.934835 8.775147 10.060352 8.489077 7.273203 35 C 7.346055 8.323366 9.517692 8.280747 7.251339 36 C 8.325126 9.306889 10.434089 9.324018 8.370492 37 F 9.518972 10.433478 11.586050 10.339955 9.314655 38 C 8.284075 9.325677 10.342461 9.519438 8.730286 39 C 7.255997 8.373661 9.318755 8.731997 8.080182 40 C 6.097387 7.257855 8.274361 7.602225 6.907063 41 C 6.146399 7.225168 8.380408 7.345788 6.435619 42 F 5.297044 6.370077 7.587241 6.441847 5.472221 43 F 5.185381 6.439874 7.358593 6.989807 6.483457 44 F 9.448572 10.464227 11.424972 10.675872 9.929194 45 C 7.312956 7.547116 8.807558 6.713532 5.406841 46 C 6.676300 6.682395 7.890165 5.695060 4.432016 47 F 7.252372 7.093172 8.260001 5.950151 4.705755 48 F 8.351083 8.602883 9.886005 7.729559 6.372891 49 Cl 6.551085 6.649113 6.620729 7.177573 7.621354 16 17 18 19 20 16 C 0.000000 17 C 1.386545 0.000000 18 F 2.342881 1.337918 0.000000 19 F 1.339234 2.343626 2.667820 0.000000 20 F 3.621975 4.100576 5.438307 4.741086 0.000000 21 C 6.328843 5.191796 4.839571 6.972834 7.769714 22 C 6.892156 5.877918 5.352311 7.318238 8.665216 23 F 8.083440 7.018419 6.353047 8.443567 9.952246 24 F 7.143816 5.887014 5.508780 7.864766 8.405834 25 S 2.767657 4.063190 5.106256 3.008949 3.016139 26 S 3.776445 4.946377 5.874332 3.856661 3.923108 27 C 3.733340 4.869937 5.429037 3.264240 5.257623 28 C 3.848379 4.670798 5.019147 3.420929 5.751627 29 F 3.892631 4.444939 4.901730 3.893515 5.330444 30 C 4.594376 5.272321 5.277562 3.868997 7.009901 31 F 5.221805 5.590510 5.396942 4.630326 7.702117 32 C 5.167989 5.984781 5.898641 4.153562 7.767099 33 S 6.594858 7.233580 6.865413 5.488037 9.458863 34 S 6.220715 6.603823 5.909981 5.045325 9.574863 35 C 6.092672 6.146056 5.296383 5.174396 9.444311 36 C 7.254333 7.226366 6.370320 6.429226 10.461503 37 F 8.270117 8.381052 7.587092 7.347130 11.421273 38 C 7.599751 7.348270 6.442794 6.979721 10.674811 39 C 6.906050 6.439355 5.474115 6.475171 9.929983 40 C 5.662507 5.184556 4.155996 5.218310 8.848405 41 C 5.180470 5.003438 4.039146 4.446084 8.578762 42 F 4.153751 4.039650 3.071819 3.350200 7.702524 43 F 5.224757 4.455964 3.356491 5.057027 8.267648 44 F 8.846601 8.581981 7.703778 8.257787 11.793506 45 C 5.058744 6.120361 6.230000 3.995906 7.392350 46 C 4.403757 5.621411 6.023434 3.576057 6.219953 47 F 4.924067 6.258357 6.785433 4.163067 6.284213 48 F 6.014367 7.101860 7.134097 4.841366 8.380773 49 Cl 7.529599 7.015571 7.326768 8.249865 7.604435 21 22 23 24 25 21 C 0.000000 22 C 1.382865 0.000000 23 F 2.344053 1.340360 0.000000 24 F 1.339582 2.341355 2.670376 0.000000 25 S 8.674801 9.219129 10.491505 9.557042 0.000000 26 S 8.580529 8.911337 10.212319 9.652163 2.123435 27 C 8.318824 8.413288 9.634625 9.478237 3.021271 28 C 7.321135 7.263315 8.450951 8.549697 4.024075 29 F 6.405292 6.405423 7.650521 7.651988 4.345616 30 C 7.520894 7.238511 8.297490 8.772641 5.129154 31 F 6.833738 6.348404 7.317198 8.120663 6.193662 32 C 8.668261 8.363828 9.352775 9.878032 5.451751 33 S 9.367768 8.844010 9.643091 10.559924 7.151299 34 S 8.762786 8.275821 8.942069 9.803484 7.414582 35 C 7.304733 6.676695 7.254345 8.347499 7.759483 36 C 7.537387 6.680214 7.092423 8.597818 8.898501 37 F 8.797242 7.886820 8.258230 9.880480 9.646755 38 C 6.703568 5.692121 5.948363 7.723983 9.471186 39 C 5.398753 4.432046 4.706490 6.368728 9.048489 40 C 5.053840 4.408705 4.929041 6.012847 7.925953 41 C 6.114123 5.624812 6.262980 7.099820 7.220043 42 F 6.227919 6.031083 6.793446 7.135297 6.278212 43 F 3.999707 3.591026 4.174332 4.845507 7.744424 44 F 7.381234 6.214305 6.279151 8.373687 10.644088 45 C 9.512691 9.367224 10.423018 10.679138 4.736460 46 C 9.361512 9.391046 10.550176 10.503598 3.519076 47 F 10.417401 10.549956 11.731945 11.505367 3.364127 48 F 10.677366 10.508457 11.510163 11.811859 5.538509 49 Cl 4.338656 4.436755 5.390757 5.227501 8.751236 26 27 28 29 30 26 S 0.000000 27 C 1.778067 0.000000 28 C 2.760505 1.395347 0.000000 29 F 2.994052 2.370059 1.337158 0.000000 30 C 4.058194 2.421730 1.386904 2.343560 0.000000 31 F 5.099882 3.628699 2.344001 2.670454 1.338395 32 C 4.605566 2.827708 2.423372 3.629008 1.395369 33 S 6.380330 4.603113 4.063129 5.106860 2.767675 34 S 7.187790 5.492529 4.939556 5.858004 3.757368 35 C 7.424858 5.830481 4.914633 5.462563 3.757533 36 C 8.333805 6.729222 5.662651 6.065719 4.427404 37 F 8.943132 7.251458 6.257110 6.792353 4.912902 38 C 8.871569 7.402523 6.197974 6.313987 5.111719 39 C 8.617313 7.322474 6.107015 6.025422 5.253012 40 C 7.738012 6.499817 5.412088 5.410069 4.690285 41 C 7.100404 5.706331 4.773834 5.102273 3.917678 42 F 6.497530 5.230479 4.554503 4.976613 3.961831 43 F 7.772907 6.781822 5.766689 5.567284 5.338305 44 F 9.887218 8.418846 7.165507 7.211746 6.056498 45 C 4.069962 2.422084 2.764099 4.100964 2.390291 46 C 2.779531 1.396019 2.389999 3.621065 2.761178 47 F 3.024431 2.369518 3.620916 4.736986 4.099729 48 F 5.116711 3.627960 4.101863 5.438878 3.622510 49 Cl 7.783426 7.919314 6.934117 5.628417 7.478397 31 32 33 34 35 31 F 0.000000 32 C 2.370129 0.000000 33 S 3.008064 1.776656 0.000000 34 S 3.810085 3.028266 2.121675 0.000000 35 C 3.241660 3.672662 3.028343 1.778324 0.000000 36 C 3.575525 4.453569 3.507993 2.779989 1.395931 37 F 4.149795 4.685536 3.320961 3.024767 2.369275 38 C 4.024419 5.450075 4.736606 4.070184 2.421971 39 C 4.195742 5.811301 5.472451 4.606705 2.828789 40 C 3.899618 5.225156 5.163874 4.058312 2.421792 41 C 3.418977 4.162017 4.057167 2.760471 1.395034 42 F 3.877122 4.121644 4.392262 2.994962 2.370814 43 F 4.669893 6.016258 6.239897 5.099126 3.628455 44 F 4.874428 6.398861 5.525459 5.116897 3.627758 45 C 3.621953 1.396438 2.769523 3.839236 4.808947 46 C 4.099300 2.420612 4.060814 5.004497 5.761196 47 F 5.437976 3.628784 5.107498 5.971667 6.915069 48 F 4.739867 2.372464 3.013620 3.972773 5.329505 49 Cl 6.838312 8.870318 9.845259 10.180841 8.927291 36 37 38 39 40 36 C 0.000000 37 F 1.338916 0.000000 38 C 1.383831 2.342818 0.000000 39 C 2.421170 3.629369 1.396584 0.000000 40 C 2.760426 4.099084 2.389201 1.395115 0.000000 41 C 2.389157 3.620153 2.763145 2.423746 1.387032 42 F 3.621382 4.737457 4.100808 3.629564 2.343827 43 F 4.099053 5.437839 3.622052 2.370894 1.338940 44 F 2.340466 2.667670 1.338166 2.372246 3.621505 45 C 5.732531 5.934209 6.774437 7.062806 6.327235 46 C 6.733025 7.085835 7.628394 7.721955 6.884234 47 F 7.947382 8.253894 8.895915 8.979856 8.075291 48 F 6.253989 6.262566 7.444568 7.863929 7.142109 49 Cl 8.951973 9.892419 8.252041 7.437231 7.402998 41 42 43 44 45 41 C 0.000000 42 F 1.337982 0.000000 43 F 2.343554 2.668581 0.000000 44 F 4.100965 5.438783 4.740311 0.000000 45 C 5.183977 4.833913 6.977878 7.765269 0.000000 46 C 5.863046 5.338287 7.317355 8.657593 1.383999 47 F 7.004164 6.339712 8.441986 9.943826 2.342718 48 F 5.880619 5.502857 7.867209 8.404087 1.338099 49 Cl 8.165623 8.429466 6.943700 8.636172 9.650203 46 47 48 49 46 C 0.000000 47 F 1.338803 0.000000 48 F 2.340715 2.667769 0.000000 49 Cl 9.235628 10.267426 10.978009 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.648981 4.291613 -0.463104 2 16 0 -3.024180 3.315983 1.385977 3 6 0 -3.282374 1.643458 0.843368 4 6 0 -2.379520 0.639001 1.187497 5 9 0 -1.299878 0.923359 1.923956 6 6 0 -2.579655 -0.670833 0.782394 7 9 0 -1.682410 -1.596513 1.138854 8 6 0 -3.687436 -1.026167 0.015008 9 16 0 -3.994666 -2.720007 -0.421377 10 16 0 -2.893445 -2.911349 -2.226256 11 6 0 -1.263400 -3.265110 -1.608969 12 6 0 -0.978351 -4.443848 -0.918129 13 9 0 -1.948933 -5.335471 -0.682879 14 6 0 0.298612 -4.714832 -0.458172 15 6 0 1.351116 -3.825261 -0.685916 16 6 0 1.068019 -2.650149 -1.382713 17 6 0 -0.214107 -2.373434 -1.832253 18 9 0 -0.429970 -1.226612 -2.486642 19 9 0 2.037147 -1.757115 -1.621101 20 9 0 0.509797 -5.855396 0.208979 21 6 0 -4.591335 -0.019680 -0.330766 22 6 0 -4.396875 1.285647 0.082298 23 9 0 -5.290729 2.216992 -0.278515 24 9 0 -5.672637 -0.305217 -1.068149 25 16 0 3.005994 -4.203474 -0.161499 26 16 0 3.054220 -3.304820 1.761798 27 6 0 3.400593 -1.612290 1.341213 28 6 0 2.451391 -0.617244 1.577625 29 9 0 1.262751 -0.930396 2.103990 30 6 0 2.718714 0.710647 1.279719 31 9 0 1.775124 1.626553 1.528828 32 6 0 3.940065 1.094091 0.724448 33 16 0 4.309386 2.804307 0.415788 34 16 0 3.521709 3.064121 -1.537047 35 6 0 1.809422 3.394120 -1.188320 36 6 0 1.405518 4.543124 -0.506210 37 9 0 2.318823 5.418315 -0.067334 38 6 0 0.067616 4.799802 -0.263056 39 6 0 -0.927125 3.927055 -0.709428 40 6 0 -0.524593 2.783750 -1.400202 41 6 0 0.817317 2.518350 -1.629765 42 9 0 1.146627 1.402441 -2.290445 43 9 0 -1.435628 1.911794 -1.850168 44 9 0 -0.259757 5.911322 0.406302 45 6 0 4.885997 0.096245 0.480416 46 6 0 4.624066 -1.226935 0.790318 47 9 0 5.569317 -2.143581 0.548127 48 9 0 6.073877 0.406422 -0.051787 49 17 0 -4.083783 -1.018889 3.860643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513135 0.0488424 0.0306322 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9778.4943891695 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9778.3189859489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.990736 0.002026 -0.003496 0.135741 Ang= 15.61 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 82278507. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 5212. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 5233 5156. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 5212. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 5201 5029. Error on total polarization charges = 0.03224 SCF Done: E(RB3LYP) = -6158.91723029 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000118515 -0.000020581 0.000134014 2 16 -0.000050735 -0.000113019 -0.000006395 3 6 0.000032731 0.000049955 -0.000117391 4 6 -0.000162619 -0.000016684 -0.000533695 5 9 -0.000057107 -0.000061778 0.000190092 6 6 0.000226540 0.000316962 -0.000163363 7 9 0.000026261 -0.000007779 -0.000060472 8 6 -0.000586356 -0.000259458 -0.000106015 9 16 -0.000072163 0.000058052 -0.000082948 10 16 0.000154485 -0.000048134 0.000367392 11 6 0.000050622 0.000026783 -0.000032442 12 6 -0.000084672 0.000123004 0.000048428 13 9 0.000010034 -0.000038201 -0.000024300 14 6 -0.000083663 -0.000089460 0.000046572 15 6 0.000230478 0.000132563 0.000379810 16 6 -0.000132806 -0.000054951 -0.000117428 17 6 0.000255583 -0.000112567 0.000006181 18 9 0.000021352 -0.000023124 -0.000019790 19 9 0.000043782 0.000025888 -0.000073510 20 9 -0.000030130 -0.000107170 -0.000136307 21 6 0.000241912 0.000216077 0.000169073 22 6 -0.000015645 -0.000192258 -0.000290093 23 9 -0.000101036 0.000232099 0.000212112 24 9 0.000026476 -0.000099943 -0.000043752 25 16 -0.000228284 0.000027060 0.000165070 26 16 -0.000053241 0.000124315 -0.000350018 27 6 -0.000109784 -0.000121669 -0.000274588 28 6 -0.000016409 -0.000159918 0.000211104 29 9 0.000296695 -0.000083521 0.000007226 30 6 -0.000266771 0.000078692 -0.000033985 31 9 0.000089179 0.000056552 -0.000017098 32 6 0.000263945 0.000317072 0.000164308 33 16 -0.000045549 -0.000159937 -0.000325520 34 16 0.000012966 -0.000133998 0.000118827 35 6 0.000016445 0.000005304 0.000060103 36 6 -0.000165086 -0.000109007 0.000048459 37 9 0.000062395 -0.000000241 -0.000046875 38 6 0.000090525 0.000054872 0.000126375 39 6 -0.000079891 -0.000150442 0.000089916 40 6 0.000014920 0.000232286 -0.000050519 41 6 0.000134961 -0.000093751 -0.000263983 42 9 0.000108651 0.000028289 0.000154251 43 9 -0.000131516 0.000087422 0.000024221 44 9 -0.000115990 -0.000001724 -0.000045448 45 6 -0.000013507 -0.000175285 0.000157427 46 6 -0.000191794 0.000177756 0.000376775 47 9 0.000150489 0.000037218 -0.000114512 48 9 -0.000005681 0.000069336 -0.000031588 49 17 0.000120492 -0.000042960 0.000104297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586356 RMS 0.000156909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690547 RMS 0.000152973 Search for a local minimum. Step number 50 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -3.48D-04 DEPred=-3.59D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.4090D-02 5.0455D-01 Trust test= 9.70D-01 RLast= 1.68D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 -1 ITU= -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00014 0.00339 0.00447 0.00564 Eigenvalues --- 0.00906 0.01063 0.01382 0.01493 0.01656 Eigenvalues --- 0.01716 0.01817 0.01936 0.01947 0.01999 Eigenvalues --- 0.02036 0.02129 0.02191 0.02234 0.02242 Eigenvalues --- 0.02287 0.02320 0.02326 0.02337 0.02368 Eigenvalues --- 0.02373 0.02383 0.02420 0.02431 0.02447 Eigenvalues --- 0.02485 0.02500 0.02527 0.02539 0.02614 Eigenvalues --- 0.02641 0.02739 0.02805 0.02850 0.03013 Eigenvalues --- 0.03076 0.03439 0.04550 0.04737 0.08477 Eigenvalues --- 0.10004 0.11052 0.11873 0.12736 0.16271 Eigenvalues --- 0.16812 0.17869 0.21364 0.22023 0.22769 Eigenvalues --- 0.22992 0.24051 0.24368 0.24622 0.24800 Eigenvalues --- 0.24881 0.24913 0.24952 0.24976 0.24992 Eigenvalues --- 0.24993 0.24998 0.24999 0.25001 0.25007 Eigenvalues --- 0.25014 0.25021 0.25028 0.25042 0.25055 Eigenvalues --- 0.25084 0.25088 0.25167 0.25241 0.25478 Eigenvalues --- 0.25613 0.25636 0.25857 0.26154 0.26231 Eigenvalues --- 0.26389 0.26804 0.27464 0.28123 0.28227 Eigenvalues --- 0.28625 0.28964 0.29178 0.29484 0.29756 Eigenvalues --- 0.30107 0.30232 0.30542 0.31748 0.32285 Eigenvalues --- 0.37095 0.43110 0.43474 0.44154 0.44409 Eigenvalues --- 0.44664 0.45022 0.45191 0.45322 0.46923 Eigenvalues --- 0.47567 0.48012 0.48239 0.48644 0.48818 Eigenvalues --- 0.49189 0.49459 0.49580 0.50090 0.50412 Eigenvalues --- 0.50838 0.50903 0.51630 0.52378 0.53101 Eigenvalues --- 0.53825 0.54017 0.54629 0.54756 0.55184 Eigenvalues --- 0.55685 0.56421 0.56505 0.56807 0.56943 Eigenvalues --- 0.56968 0.57880 0.58115 0.59424 0.59585 Eigenvalues --- 0.60112 Eigenvalue 1 is 2.79D-05 Eigenvector: R10 D3 D2 D4 D16 1 0.41589 0.32364 0.27760 -0.26529 -0.21514 D7 D10 D19 D1 A13 1 0.20012 -0.16656 -0.15855 -0.15834 -0.15319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.11598149D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.11617 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.78388 0.09995 0.00000 Iteration 1 RMS(Cart)= 0.01878155 RMS(Int)= 0.00005301 Iteration 2 RMS(Cart)= 0.00009687 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01393 -0.00024 -0.00165 0.00000 -0.00165 4.01228 R2 3.35838 -0.00002 0.00067 0.00000 0.00067 3.35905 R3 3.35842 0.00022 0.00040 0.00000 0.00040 3.35882 R4 2.63378 0.00004 -0.00005 0.00000 -0.00005 2.63373 R5 2.63843 0.00007 -0.00021 0.00000 -0.00021 2.63822 R6 2.52747 0.00016 0.00017 0.00000 0.00017 2.52764 R7 2.61836 -0.00002 -0.00002 0.00000 -0.00002 2.61834 R8 2.52757 -0.00004 0.00026 0.00000 0.00026 2.52783 R9 2.63366 -0.00040 -0.00083 0.00000 -0.00083 2.63283 R10 6.50767 0.00012 0.01268 0.00000 0.01268 6.52035 R11 3.35601 -0.00011 0.00037 0.00000 0.00037 3.35638 R12 2.63859 0.00012 0.00033 0.00000 0.00033 2.63892 R13 4.01178 -0.00050 -0.00174 0.00000 -0.00174 4.01004 R14 3.36097 -0.00010 0.00010 0.00000 0.00010 3.36107 R15 2.63746 0.00009 -0.00005 0.00000 -0.00005 2.63742 R16 2.63612 0.00006 0.00013 0.00000 0.00013 2.63625 R17 2.52995 -0.00004 -0.00015 0.00000 -0.00015 2.52980 R18 2.61550 -0.00004 0.00021 0.00000 0.00021 2.61571 R19 2.63951 -0.00027 -0.00057 0.00000 -0.00057 2.63894 R20 2.52869 -0.00012 -0.00022 0.00000 -0.00022 2.52847 R21 2.63653 0.00022 0.00016 0.00000 0.00016 2.63669 R22 3.35748 0.00011 0.00105 0.00000 0.00105 3.35853 R23 2.62019 0.00018 0.00016 0.00000 0.00016 2.62035 R24 2.53079 -0.00002 -0.00019 0.00000 -0.00019 2.53059 R25 2.52830 0.00004 -0.00009 0.00000 -0.00009 2.52821 R26 2.61324 0.00001 0.00025 0.00000 0.00025 2.61349 R27 2.53144 -0.00002 -0.00012 0.00000 -0.00012 2.53132 R28 2.53291 -0.00021 -0.00056 0.00000 -0.00056 2.53235 R29 4.01271 -0.00019 -0.00191 0.00000 -0.00191 4.01080 R30 3.36006 0.00002 0.00046 0.00000 0.00046 3.36052 R31 2.63682 0.00029 0.00020 0.00000 0.00020 2.63703 R32 2.63809 -0.00024 -0.00058 0.00000 -0.00058 2.63752 R33 2.52686 0.00014 -0.00008 0.00000 -0.00008 2.52678 R34 2.62087 -0.00014 -0.00019 0.00000 -0.00019 2.62068 R35 2.52920 0.00006 0.00024 0.00000 0.00024 2.52944 R36 2.63687 -0.00011 -0.00024 0.00000 -0.00024 2.63662 R37 3.35739 0.00025 0.00118 0.00000 0.00118 3.35857 R38 2.63888 -0.00000 -0.00001 0.00000 -0.00001 2.63888 R39 4.00938 -0.00008 -0.00048 0.00000 -0.00048 4.00890 R40 3.36054 -0.00003 0.00010 0.00000 0.00010 3.36065 R41 2.63793 -0.00008 -0.00025 0.00000 -0.00025 2.63768 R42 2.63623 0.00012 0.00019 0.00000 0.00019 2.63642 R43 2.53019 -0.00003 -0.00016 0.00000 -0.00016 2.53002 R44 2.61506 -0.00000 0.00037 0.00000 0.00037 2.61543 R45 2.63916 0.00006 -0.00015 0.00000 -0.00015 2.63901 R46 2.52877 -0.00009 -0.00016 0.00000 -0.00016 2.52860 R47 2.63639 0.00010 0.00026 0.00000 0.00026 2.63665 R48 2.62111 -0.00012 -0.00022 0.00000 -0.00022 2.62090 R49 2.53023 0.00003 -0.00008 0.00000 -0.00008 2.53015 R50 2.52842 -0.00012 -0.00023 0.00000 -0.00023 2.52819 R51 2.61538 0.00004 0.00032 0.00000 0.00032 2.61570 R52 2.52864 -0.00002 -0.00001 0.00000 -0.00001 2.52863 R53 2.52997 -0.00010 -0.00018 0.00000 -0.00018 2.52980 A1 1.76968 -0.00069 -0.00021 0.00000 -0.00021 1.76947 A2 1.76414 0.00047 0.00211 0.00000 0.00211 1.76625 A3 2.10453 -0.00002 -0.00098 0.00000 -0.00098 2.10355 A4 2.12184 0.00014 0.00098 0.00000 0.00098 2.12283 A5 2.05668 -0.00012 -0.00013 0.00000 -0.00013 2.05655 A6 2.10092 -0.00001 -0.00031 0.00000 -0.00031 2.10061 A7 2.11243 0.00000 0.00008 0.00000 0.00008 2.11251 A8 2.06982 0.00001 0.00018 0.00000 0.00018 2.07000 A9 2.07081 -0.00004 -0.00027 0.00000 -0.00027 2.07054 A10 2.11393 0.00012 0.00017 0.00000 0.00017 2.11410 A11 1.46790 -0.00023 0.00101 0.00000 0.00101 1.46891 A12 2.09844 -0.00008 0.00010 0.00000 0.00010 2.09855 A13 1.55562 0.00015 -0.00006 0.00000 -0.00006 1.55557 A14 1.69032 0.00001 -0.00136 0.00000 -0.00136 1.68896 A15 2.11296 -0.00006 0.00024 0.00000 0.00024 2.11320 A16 2.05684 0.00001 -0.00003 0.00000 -0.00003 2.05682 A17 2.11142 0.00004 -0.00037 0.00000 -0.00037 2.11106 A18 1.77740 -0.00067 -0.00246 0.00000 -0.00246 1.77494 A19 1.77038 -0.00062 -0.00165 0.00000 -0.00165 1.76873 A20 2.12582 -0.00007 -0.00104 0.00000 -0.00104 2.12478 A21 2.10214 0.00001 0.00075 0.00000 0.00075 2.10289 A22 2.05494 0.00006 0.00039 0.00000 0.00039 2.05533 A23 2.09599 -0.00003 0.00001 0.00000 0.00001 2.09600 A24 2.11564 -0.00001 -0.00012 0.00000 -0.00012 2.11552 A25 2.07154 0.00004 0.00010 0.00000 0.00010 2.07164 A26 2.11337 0.00005 -0.00017 0.00000 -0.00017 2.11320 A27 2.06938 0.00010 0.00018 0.00000 0.00018 2.06956 A28 2.10043 -0.00015 -0.00001 0.00000 -0.00001 2.10042 A29 2.05437 0.00005 0.00038 0.00000 0.00038 2.05476 A30 2.11549 -0.00031 -0.00136 0.00000 -0.00136 2.11413 A31 2.11262 0.00025 0.00083 0.00000 0.00083 2.11345 A32 2.11489 -0.00004 -0.00005 0.00000 -0.00005 2.11484 A33 2.09868 0.00011 0.00001 0.00000 0.00001 2.09868 A34 2.06958 -0.00006 0.00004 0.00000 0.00004 2.06961 A35 2.11307 -0.00012 -0.00043 0.00000 -0.00043 2.11264 A36 2.09999 0.00006 0.00027 0.00000 0.00027 2.10026 A37 2.07012 0.00006 0.00016 0.00000 0.00016 2.07029 A38 2.11229 -0.00007 -0.00012 0.00000 -0.00012 2.11216 A39 2.10042 0.00015 0.00050 0.00000 0.00050 2.10092 A40 2.07046 -0.00007 -0.00037 0.00000 -0.00037 2.07009 A41 2.11411 0.00006 0.00004 0.00000 0.00004 2.11416 A42 2.09554 0.00011 0.00047 0.00000 0.00048 2.09602 A43 2.07339 -0.00017 -0.00044 0.00000 -0.00044 2.07295 A44 1.77053 -0.00029 0.00043 0.00000 0.00043 1.77096 A45 1.76504 0.00014 0.00227 0.00000 0.00227 1.76731 A46 2.10159 0.00035 0.00076 0.00000 0.00076 2.10235 A47 2.12566 -0.00037 -0.00084 0.00000 -0.00084 2.12482 A48 2.05578 0.00001 0.00006 0.00000 0.00006 2.05584 A49 2.09948 0.00039 0.00092 0.00000 0.00092 2.10039 A50 2.11211 -0.00010 -0.00010 0.00000 -0.00010 2.11201 A51 2.07159 -0.00029 -0.00080 0.00000 -0.00080 2.07079 A52 2.07070 -0.00012 -0.00049 0.00000 -0.00049 2.07021 A53 2.11448 0.00011 0.00029 0.00000 0.00029 2.11477 A54 2.09799 0.00002 0.00017 0.00000 0.00017 2.09816 A55 2.11251 0.00012 0.00140 0.00000 0.00140 2.11391 A56 2.05566 -0.00004 -0.00035 0.00000 -0.00035 2.05532 A57 2.11376 -0.00007 -0.00088 0.00000 -0.00088 2.11287 A58 1.77278 0.00015 0.00088 0.00000 0.00088 1.77366 A59 1.77184 -0.00029 0.00041 0.00000 0.00041 1.77226 A60 2.12606 -0.00003 0.00008 0.00000 0.00008 2.12613 A61 2.10158 0.00000 -0.00010 0.00000 -0.00010 2.10148 A62 2.05509 0.00003 0.00009 0.00000 0.00009 2.05518 A63 2.09536 0.00009 0.00035 0.00000 0.00035 2.09571 A64 2.11563 -0.00009 -0.00026 0.00000 -0.00026 2.11536 A65 2.07219 -0.00000 -0.00009 0.00000 -0.00009 2.07210 A66 2.11362 0.00005 0.00008 0.00000 0.00008 2.11370 A67 2.06972 -0.00014 -0.00050 0.00000 -0.00050 2.06922 A68 2.09983 0.00008 0.00042 0.00000 0.00042 2.10025 A69 2.11484 -0.00008 -0.00055 0.00000 -0.00055 2.11430 A70 2.11330 0.00002 0.00032 0.00000 0.00032 2.11362 A71 2.05428 0.00006 0.00021 0.00000 0.00021 2.05449 A72 2.11519 -0.00016 -0.00039 0.00000 -0.00039 2.11480 A73 2.09875 0.00024 0.00070 0.00000 0.00070 2.09945 A74 2.06923 -0.00007 -0.00031 0.00000 -0.00031 2.06892 A75 2.11243 0.00012 0.00028 0.00000 0.00028 2.11271 A76 2.09995 0.00007 0.00012 0.00000 0.00012 2.10007 A77 2.07080 -0.00019 -0.00040 0.00000 -0.00040 2.07040 A78 2.11278 0.00002 0.00023 0.00000 0.00023 2.11301 A79 2.10042 0.00005 0.00024 0.00000 0.00024 2.10066 A80 2.06996 -0.00007 -0.00045 0.00000 -0.00045 2.06950 A81 2.11547 0.00001 -0.00014 0.00000 -0.00014 2.11532 A82 2.09574 -0.00001 0.00020 0.00000 0.00020 2.09594 A83 2.07197 0.00000 -0.00007 0.00000 -0.00007 2.07190 D1 -1.43255 -0.00042 -0.00234 0.00000 -0.00234 -1.43488 D2 -1.60937 -0.00010 -0.00978 0.00000 -0.00978 -1.61915 D3 1.57506 -0.00017 -0.00920 0.00000 -0.00920 1.56586 D4 1.97695 -0.00007 -0.00574 0.00000 -0.00574 1.97121 D5 -1.18269 -0.00032 -0.01268 0.00000 -0.01268 -1.19536 D6 -0.00845 -0.00014 -0.00376 0.00000 -0.00376 -0.01221 D7 3.12864 -0.00040 -0.01131 0.00000 -0.01131 3.11733 D8 -3.13266 0.00011 0.00291 0.00000 0.00291 -3.12975 D9 0.00444 -0.00015 -0.00464 0.00000 -0.00464 -0.00021 D10 -3.13726 0.00037 0.01015 0.00000 0.01015 -3.12711 D11 0.02251 0.00009 0.00420 0.00000 0.00420 0.02671 D12 -0.01323 0.00012 0.00338 0.00000 0.00338 -0.00985 D13 -3.13665 -0.00016 -0.00257 0.00000 -0.00257 -3.13922 D14 3.14081 0.00016 0.00483 0.00000 0.00483 -3.13755 D15 0.00313 0.00007 0.00437 0.00000 0.00437 0.00749 D16 -1.64544 0.00021 0.00536 0.00000 0.00536 -1.64007 D17 -0.00520 -0.00010 -0.00260 0.00000 -0.00260 -0.00780 D18 3.14030 -0.00018 -0.00306 0.00000 -0.00306 3.13724 D19 1.49174 -0.00005 -0.00206 0.00000 -0.00206 1.48968 D20 -3.07696 0.00017 -0.00003 0.00000 -0.00003 -3.07700 D21 -0.00206 0.00005 -0.00259 0.00000 -0.00259 -0.00465 D22 0.06860 0.00008 -0.00050 0.00000 -0.00050 0.06810 D23 -3.13968 -0.00004 -0.00306 0.00000 -0.00306 3.14044 D24 -1.55452 -0.00009 0.00035 0.00000 0.00035 -1.55417 D25 1.52038 -0.00021 -0.00221 0.00000 -0.00221 1.51817 D26 -1.53852 0.00013 0.00522 0.00000 0.00522 -1.53330 D27 1.67185 0.00026 0.00784 0.00000 0.00784 1.67969 D28 -0.00672 -0.00008 0.00132 0.00000 0.00132 -0.00540 D29 3.14044 0.00003 0.00001 0.00000 0.00001 3.14045 D30 3.06824 -0.00021 -0.00121 0.00000 -0.00121 3.06704 D31 -0.06778 -0.00010 -0.00252 0.00000 -0.00252 -0.07030 D32 1.47182 -0.00016 -0.00701 0.00000 -0.00701 1.46480 D33 1.14610 0.00005 0.01517 0.00000 0.01517 1.16127 D34 -2.02164 0.00010 0.02002 0.00000 0.02002 -2.00161 D35 -0.02051 0.00006 0.00372 0.00000 0.00372 -0.01680 D36 3.12671 0.00008 0.00482 0.00000 0.00482 3.13153 D37 -3.13664 0.00001 -0.00102 0.00000 -0.00102 -3.13766 D38 0.01059 0.00002 0.00009 0.00000 0.00009 0.01067 D39 -3.11635 -0.00005 -0.00473 0.00000 -0.00473 -3.12108 D40 0.02750 -0.00006 -0.00388 0.00000 -0.00388 0.02362 D41 0.00014 0.00000 -0.00009 0.00000 -0.00009 0.00005 D42 -3.13919 -0.00001 0.00077 0.00000 0.00077 -3.13843 D43 -0.01553 -0.00000 0.00116 0.00000 0.00117 -0.01436 D44 3.13074 0.00004 0.00180 0.00000 0.00180 3.13254 D45 3.13162 0.00001 0.00226 0.00000 0.00226 3.13388 D46 -0.00529 0.00005 0.00289 0.00000 0.00289 -0.00241 D47 0.00916 -0.00005 -0.00234 0.00000 -0.00234 0.00682 D48 -3.09276 0.00002 0.00172 0.00000 0.00172 -3.09105 D49 -3.13720 -0.00008 -0.00298 0.00000 -0.00298 -3.14018 D50 0.04407 -0.00002 0.00108 0.00000 0.00108 0.04515 D51 0.00155 0.00008 0.00235 0.00000 0.00235 0.00390 D52 3.13343 0.00006 0.00169 0.00000 0.00169 3.13513 D53 3.10354 -0.00000 -0.00177 0.00000 -0.00177 3.10178 D54 -0.04776 -0.00001 -0.00242 0.00000 -0.00242 -0.05018 D55 -1.61394 -0.00002 -0.01272 0.00000 -0.01272 -1.62666 D56 1.56865 0.00005 -0.00851 0.00000 -0.00851 1.56014 D57 -0.00619 -0.00005 -0.00117 0.00000 -0.00117 -0.00736 D58 3.13318 -0.00004 -0.00201 0.00000 -0.00201 3.13118 D59 -3.13823 -0.00004 -0.00053 0.00000 -0.00053 -3.13876 D60 0.00114 -0.00003 -0.00137 0.00000 -0.00137 -0.00022 D61 0.01466 0.00000 -0.00180 0.00000 -0.00180 0.01286 D62 3.13830 0.00028 0.00408 0.00000 0.00408 -3.14080 D63 -3.13241 -0.00011 -0.00051 0.00000 -0.00051 -3.13292 D64 -0.00876 0.00017 0.00537 0.00000 0.00537 -0.00339 D65 -1.43593 -0.00016 -0.01061 0.00000 -0.01061 -1.44654 D66 1.98698 0.00002 0.00589 0.00000 0.00589 1.99288 D67 -1.17389 0.00004 0.00451 0.00000 0.00451 -1.16938 D68 -0.01837 -0.00001 -0.00289 0.00000 -0.00289 -0.02126 D69 3.11841 0.00012 0.00174 0.00000 0.00174 3.12015 D70 -3.14144 -0.00002 -0.00155 0.00000 -0.00155 3.14020 D71 -0.00465 0.00011 0.00308 0.00000 0.00308 -0.00157 D72 -3.12966 -0.00011 -0.00226 0.00000 -0.00226 -3.13192 D73 0.01547 0.00006 0.00210 0.00000 0.00210 0.01757 D74 -0.00687 -0.00009 -0.00360 0.00000 -0.00360 -0.01046 D75 3.13826 0.00008 0.00076 0.00000 0.00076 3.13902 D76 -3.13881 -0.00013 -0.00305 0.00000 -0.00305 3.14133 D77 0.00905 -0.00004 0.00048 0.00000 0.00048 0.00953 D78 -0.00195 0.00001 0.00151 0.00000 0.00151 -0.00044 D79 -3.13727 0.00010 0.00504 0.00000 0.00504 -3.13224 D80 -3.09018 -0.00010 -0.00722 0.00000 -0.00721 -3.09739 D81 -0.00181 -0.00006 -0.00352 0.00000 -0.00352 -0.00533 D82 0.05778 -0.00000 -0.00363 0.00000 -0.00363 0.05415 D83 -3.13704 0.00003 0.00007 0.00000 0.00007 -3.13697 D84 -1.53688 0.00011 -0.00001 0.00000 -0.00001 -1.53688 D85 1.65972 0.00008 -0.00385 0.00000 -0.00385 1.65588 D86 -0.00970 0.00008 0.00300 0.00000 0.00300 -0.00670 D87 3.14067 -0.00004 0.00019 0.00000 0.00019 3.14086 D88 3.07863 0.00012 0.00677 0.00000 0.00677 3.08539 D89 -0.05420 -0.00000 0.00396 0.00000 0.00396 -0.05023 D90 1.47098 -0.00046 -0.00599 0.00000 -0.00599 1.46499 D91 1.14118 -0.00008 0.00026 0.00000 0.00026 1.14145 D92 -2.03366 0.00001 0.00293 0.00000 0.00293 -2.03073 D93 -0.02717 0.00011 0.00355 0.00000 0.00355 -0.02361 D94 3.12053 0.00013 0.00368 0.00000 0.00369 3.12421 D95 -3.13636 0.00002 0.00096 0.00000 0.00096 -3.13540 D96 0.01133 0.00005 0.00109 0.00000 0.00109 0.01243 D97 -3.10723 -0.00014 -0.00395 0.00000 -0.00395 -3.11117 D98 0.03041 0.00001 -0.00060 0.00000 -0.00060 0.02981 D99 0.00244 -0.00005 -0.00139 0.00000 -0.00139 0.00105 D100 3.14008 0.00009 0.00196 0.00000 0.00196 -3.14115 D101 -0.01666 -0.00002 -0.00030 0.00000 -0.00030 -0.01696 D102 3.13117 -0.00004 0.00008 0.00000 0.00008 3.13125 D103 3.13096 0.00000 -0.00017 0.00000 -0.00017 3.13078 D104 -0.00440 -0.00001 0.00020 0.00000 0.00020 -0.00419 D105 -3.09250 -0.00007 0.00033 0.00000 0.00033 -3.09216 D106 0.00766 0.00000 -0.00023 0.00000 -0.00023 0.00744 D107 0.04275 -0.00006 -0.00005 0.00000 -0.00005 0.04270 D108 -3.14027 0.00002 -0.00061 0.00000 -0.00061 -3.14089 D109 3.10630 0.00006 -0.00065 0.00000 -0.00065 3.10565 D110 -0.04225 -0.00002 -0.00154 0.00000 -0.00154 -0.04379 D111 0.00611 -0.00001 -0.00007 0.00000 -0.00007 0.00603 D112 3.14074 -0.00010 -0.00096 0.00000 -0.00096 3.13978 D113 -0.01125 0.00003 0.00090 0.00000 0.00090 -0.01035 D114 3.13424 -0.00011 -0.00239 0.00000 -0.00239 3.13185 D115 3.13719 0.00012 0.00177 0.00000 0.00177 3.13896 D116 -0.00051 -0.00003 -0.00152 0.00000 -0.00152 -0.00203 D117 0.01428 -0.00001 0.00056 0.00000 0.00056 0.01484 D118 -3.13081 -0.00017 -0.00373 0.00000 -0.00373 -3.13454 D119 -3.13594 0.00012 0.00333 0.00000 0.00333 -3.13261 D120 0.00216 -0.00005 -0.00097 0.00000 -0.00097 0.00119 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.071594 0.001800 NO RMS Displacement 0.018792 0.001200 NO Predicted change in Energy=-3.678604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508631 -2.302887 -0.556211 2 16 0 4.241558 -1.430242 1.360864 3 6 0 3.716579 0.210494 0.923175 4 6 0 2.421408 0.639007 1.208374 5 9 0 1.552245 -0.185424 1.803322 6 6 0 2.009723 1.925013 0.897731 7 9 0 0.757243 2.287007 1.197095 8 6 0 2.873240 2.828848 0.282488 9 16 0 2.376685 4.505821 -0.027024 10 16 0 1.450133 4.336139 -1.928519 11 6 0 -0.189508 3.818342 -1.473677 12 6 0 -1.055681 4.656843 -0.770451 13 9 0 -0.654602 5.879977 -0.402719 14 6 0 -2.333776 4.246851 -0.432343 15 6 0 -2.806563 2.984942 -0.798655 16 6 0 -1.943957 2.149590 -1.509215 17 6 0 -0.659308 2.555961 -1.836755 18 9 0 0.128894 1.709180 -2.508763 19 9 0 -2.342778 0.926009 -1.879440 20 9 0 -3.116348 5.089592 0.251498 21 6 0 4.170059 2.398791 -0.006308 22 6 0 4.584496 1.118943 0.314491 23 9 0 5.839239 0.753874 0.017652 24 9 0 5.041765 3.225701 -0.598475 25 16 0 -4.472435 2.485843 -0.432026 26 16 0 -4.217183 1.498442 1.429310 27 6 0 -3.697982 -0.116973 0.897088 28 6 0 -2.412545 -0.577371 1.185146 29 9 0 -1.548027 0.201264 1.844095 30 6 0 -2.004058 -1.844749 0.797696 31 9 0 -0.760296 -2.237324 1.098666 32 6 0 -2.859314 -2.696663 0.098070 33 16 0 -2.358103 -4.344664 -0.339648 34 16 0 -1.412013 -4.020928 -2.210617 35 6 0 0.223694 -3.540970 -1.703932 36 6 0 1.078411 -4.424737 -1.043122 37 9 0 0.665667 -5.664060 -0.749543 38 6 0 2.356430 -4.044077 -0.672596 39 6 0 2.842479 -2.767997 -0.965165 40 6 0 1.992362 -1.887771 -1.635418 41 6 0 0.706160 -2.264136 -1.992595 42 9 0 -0.069625 -1.375656 -2.623964 43 9 0 2.404744 -0.650870 -1.939826 44 9 0 3.126915 -4.929975 -0.030727 45 6 0 -4.143749 -2.232849 -0.193696 46 6 0 -4.556106 -0.973236 0.205384 47 9 0 -5.800496 -0.579567 -0.092380 48 9 0 -5.006321 -3.006451 -0.863021 49 17 0 2.933311 2.627505 4.147176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123209 0.000000 3 C 3.022088 1.777411 0.000000 4 C 4.015595 2.760071 1.393711 0.000000 5 F 4.334889 2.996288 2.369757 1.337570 0.000000 6 C 5.121878 4.056269 2.419417 1.385567 2.341651 7 F 6.181757 5.097569 3.625549 2.342109 2.666919 8 C 5.450929 4.601634 2.824443 2.420087 3.625439 9 S 7.154281 6.375016 4.598698 4.059613 5.102710 10 S 7.437359 7.201614 5.503625 4.944923 5.863583 11 C 7.770694 7.430787 5.832579 4.911054 5.459173 12 C 8.913210 8.346008 6.738906 5.670000 6.072326 13 F 9.676869 8.973400 7.280677 6.286909 6.820989 14 C 9.472748 8.870175 7.398406 6.190337 6.304319 15 C 9.029506 8.592636 7.294769 6.071512 5.985042 16 C 7.897383 7.701503 6.458969 5.359437 5.352441 17 C 7.208037 7.080471 5.680389 4.736912 5.065208 18 F 6.252298 6.460959 5.186111 4.496443 4.920319 19 F 7.688856 7.707462 6.714345 5.684578 5.474416 20 F 10.650890 9.893317 8.422924 7.168686 7.213163 21 C 4.745820 4.066419 2.420378 2.762259 4.099498 22 C 3.531685 2.776841 1.396086 2.389209 3.621124 23 F 3.382844 3.021120 2.370848 3.621131 4.738060 24 F 5.554395 5.114405 3.628086 4.101458 5.438856 25 S 10.178747 9.720280 8.606610 7.323031 6.959111 26 S 9.722769 8.951658 8.053544 6.697636 6.021761 27 C 8.616193 8.060773 7.421834 6.173761 5.328305 28 C 7.342507 6.710838 6.185105 4.984698 4.031790 29 F 6.979638 6.034453 5.344554 4.043782 3.124561 30 C 6.667688 6.284639 6.079922 5.091409 4.051165 31 F 5.523088 5.073329 5.105391 4.290519 3.170911 32 C 7.407412 7.322626 7.237039 6.343933 5.355003 33 S 7.167132 7.412228 7.697139 7.076516 6.097739 34 S 6.383004 7.171471 7.350377 6.935388 6.293618 35 C 4.605518 5.476439 5.759811 5.548304 5.032451 36 C 4.062725 4.975103 5.684331 5.702138 5.128210 37 F 5.109132 5.930095 6.827623 6.829694 6.108894 38 C 2.770786 3.810617 4.743192 5.047133 4.654684 39 C 1.777535 3.026123 3.633358 4.063158 3.999863 40 C 2.769226 3.774377 3.731225 3.828295 3.862204 41 C 4.064909 4.943693 4.867046 4.649357 4.409749 42 F 5.108404 5.870957 5.425257 4.995091 4.862919 43 F 3.011626 3.856924 3.264910 3.402239 3.867112 44 F 3.014442 3.927733 5.261374 5.748624 5.324855 45 C 8.660253 8.565874 8.306749 7.301687 6.373725 46 C 9.193337 8.884981 8.387715 7.231252 6.362862 47 F 10.462460 10.182260 9.603659 8.412882 7.603410 48 F 9.545860 9.641233 9.467218 8.529431 7.621179 49 Cl 6.993730 5.093168 4.104831 3.585070 3.913255 6 7 8 9 10 6 C 0.000000 7 F 1.337671 0.000000 8 C 1.393235 2.368025 0.000000 9 S 2.765936 3.007357 1.776120 0.000000 10 S 3.756908 3.801118 3.030794 2.122022 0.000000 11 C 3.747650 3.220923 3.666557 3.025026 1.778600 12 C 4.431978 3.574081 4.459447 3.515200 2.779043 13 F 4.942827 4.178773 4.714294 3.349352 3.023477 14 C 5.101570 4.006302 5.443780 4.734955 4.069949 15 C 5.215150 4.143772 5.783892 5.456606 4.606712 16 C 4.634156 3.826157 5.184301 5.139714 4.059145 17 C 3.872885 3.359048 4.128505 4.036625 2.761738 18 F 3.897217 3.802906 4.071385 4.362660 2.997211 19 F 5.258797 4.574660 5.958320 6.206435 5.100742 20 F 6.058777 4.873741 6.402116 5.530984 5.115948 21 C 2.389311 3.620495 1.396456 2.766983 3.853078 22 C 2.760322 4.097710 2.419338 4.057339 5.020526 23 F 4.100159 5.437671 3.629436 5.105720 5.990364 24 F 3.622665 4.739445 2.374044 3.011298 3.987720 25 S 6.640869 5.481159 7.388310 7.152257 6.382781 26 S 6.264096 5.041892 7.304744 7.392181 7.172588 27 C 6.061979 5.071307 7.227486 7.689329 7.370030 28 C 5.089301 4.272278 6.352688 7.088366 6.982677 29 F 4.065034 3.175406 5.374981 6.118306 6.349707 30 C 5.507408 4.985551 6.774658 7.758919 7.587297 31 F 5.003841 4.773068 6.287673 7.521823 7.567051 32 C 6.760685 6.254943 7.964136 8.905454 8.493451 33 S 7.740663 7.486389 8.900185 10.042263 9.611635 34 S 7.531554 7.490542 8.455673 9.582680 8.838101 35 C 6.311538 6.531917 7.179174 8.496954 7.975176 36 C 6.704743 7.083024 7.589015 9.081456 8.813345 37 F 7.881245 8.186407 8.835607 10.338090 10.099968 38 C 6.181923 6.792332 6.958188 8.574260 8.522133 39 C 5.117441 5.880191 5.734306 7.348844 7.303111 40 C 4.577605 5.193979 5.167282 6.603988 6.254357 41 C 5.253782 5.557844 5.984206 7.244752 6.642381 42 F 5.255515 5.357173 5.897947 6.878976 5.951295 43 F 3.852654 4.602788 4.155311 5.500097 5.077566 44 F 7.007211 7.694655 7.769285 9.465575 9.605940 45 C 7.506280 6.810515 8.665198 9.378353 8.800723 46 C 7.210360 6.312238 8.346075 8.839551 8.295656 47 F 8.261523 7.272135 9.326925 9.629732 8.950263 48 F 8.754682 8.092184 9.871696 10.566073 9.835381 49 Cl 3.450422 3.681602 3.870396 4.611057 6.483311 11 12 13 14 15 11 C 0.000000 12 C 1.395661 0.000000 13 F 2.369304 1.338711 0.000000 14 C 2.421959 1.384174 2.342563 0.000000 15 C 2.828284 2.421081 3.628901 1.396469 0.000000 16 C 2.421588 2.760638 4.099092 2.389585 1.395278 17 C 1.395042 2.389104 3.620160 2.763210 2.423300 18 F 2.370938 3.621280 4.737598 4.100737 3.628905 19 F 3.628609 4.099462 5.438054 3.622453 2.371160 20 F 3.627493 2.340512 2.667002 1.338009 2.372412 21 C 4.813950 5.743786 5.962646 6.774711 7.045896 22 C 5.768484 6.745772 7.115475 7.629159 7.703818 23 F 6.925375 7.962047 8.283937 8.899526 8.966266 24 F 5.336986 6.265508 6.287456 7.447749 7.854572 25 S 4.604786 4.062262 5.108507 2.770381 1.777257 26 S 5.480095 4.980917 5.936848 3.816638 3.027104 27 C 5.780711 5.705414 6.849457 4.761450 3.645826 28 C 5.597636 5.749994 6.878155 5.088772 4.096437 29 F 5.092783 5.189454 6.172046 4.708115 4.039418 30 C 6.365715 6.754939 7.933059 6.223288 5.149590 31 F 6.604077 7.149152 8.255658 6.845754 5.921072 32 C 7.214121 7.621120 8.869628 6.983546 5.752177 33 S 8.521942 9.105439 10.365770 8.592050 7.357645 34 S 7.968171 8.803678 10.093071 8.506943 7.281527 35 C 7.374498 8.349390 9.550853 8.295044 7.251863 36 C 8.351128 9.332941 10.469029 9.338764 8.369955 37 F 9.548384 10.463485 11.624465 10.359703 9.320088 38 C 8.303082 9.346555 10.374295 9.528655 8.722357 39 C 7.268520 8.388195 9.345233 8.734164 8.064473 40 C 6.111173 7.271225 8.298426 7.602398 6.890080 41 C 6.169929 7.245527 8.408683 7.353132 6.427872 42 F 5.321198 6.387399 7.610541 6.445322 5.462363 43 F 5.188573 6.443120 7.373891 6.979524 6.455938 44 F 9.466457 10.485627 11.458329 10.686187 9.921784 45 C 7.341068 7.572097 8.833786 6.731973 5.420275 46 C 6.696689 6.700970 7.909364 5.709181 4.442540 47 F 7.261734 7.098805 8.264517 5.952146 4.708310 48 F 8.375702 8.622192 9.905449 7.741988 6.382779 49 Cl 6.539425 6.649310 6.644791 7.164948 7.585194 16 17 18 19 20 16 C 0.000000 17 C 1.386630 0.000000 18 F 2.343025 1.337870 0.000000 19 F 1.339132 2.343637 2.668064 0.000000 20 F 3.621909 4.100870 5.438550 4.740752 0.000000 21 C 6.300954 5.167013 4.803005 6.935038 7.771654 22 C 6.856299 5.847253 5.307687 7.268954 8.664469 23 F 8.053415 6.994102 6.316916 8.400833 9.952672 24 F 7.126554 5.872318 5.485010 7.839702 8.411383 25 S 2.768863 4.064249 5.107668 3.010569 3.014247 26 S 3.771801 4.944088 5.868664 3.845634 3.936425 27 C 3.742219 4.883852 5.438716 3.260904 5.278580 28 C 3.862056 4.692920 5.033110 3.414192 5.786321 29 F 3.898387 4.459044 4.902372 3.875770 5.375104 30 C 4.613047 5.302352 5.302129 3.867673 7.044190 31 F 5.238999 5.621608 5.420248 4.623855 7.742892 32 C 5.187236 6.014452 5.927598 4.159460 7.792007 33 S 6.611713 7.262635 6.894871 5.491010 9.483121 34 S 6.232995 6.630370 5.941163 5.044620 9.590013 35 C 6.092544 6.161972 5.312326 5.154753 9.458657 36 C 7.250774 7.237380 6.377666 6.405814 10.478288 37 F 8.272869 8.396805 7.599187 7.331877 11.443197 38 C 7.586486 7.349180 6.436878 6.945559 10.687805 39 C 6.883939 6.431696 5.458145 6.431832 9.936277 40 C 5.640108 5.178673 4.144068 5.174007 8.851157 41 C 5.170855 5.012197 4.048074 4.414278 8.586316 42 F 4.145256 4.052782 3.093363 3.319519 7.703911 43 F 5.190299 4.436531 3.327615 5.002915 8.260585 44 F 8.832888 8.581169 7.694620 8.223614 11.808883 45 C 5.076952 6.146029 6.257364 4.007944 7.407556 46 C 4.417603 5.640088 6.042447 3.585030 6.231606 47 F 4.932405 6.269466 6.799628 4.173268 6.281900 48 F 6.031617 7.126367 7.163524 4.857140 8.388091 49 Cl 7.484044 6.979933 7.280770 8.188547 7.605035 21 22 23 24 25 21 C 0.000000 22 C 1.382997 0.000000 23 F 2.343606 1.340063 0.000000 24 F 1.339519 2.341160 2.669364 0.000000 25 S 8.653410 9.189870 10.465780 9.544375 0.000000 26 S 8.556720 8.880113 10.182279 9.634493 2.122424 27 C 8.309709 8.394424 9.617191 9.475935 3.023404 28 C 7.321734 7.252180 8.439621 8.556366 4.030096 29 F 6.399190 6.386679 7.629743 7.651060 4.353410 30 C 7.534838 7.240581 8.299315 8.792177 5.134114 31 F 6.857326 6.359737 7.325962 8.147934 6.199298 32 C 8.682547 8.367556 9.358285 9.898819 5.453580 33 S 9.391603 8.858814 9.660185 10.589403 7.150858 34 S 8.788134 8.291717 8.963514 9.836863 7.407269 35 C 7.330517 6.693685 7.276255 8.379956 7.745569 36 C 7.562659 6.698368 7.113982 8.627577 8.884900 37 F 8.822853 7.905601 8.279150 9.909636 9.639597 38 C 6.726347 5.709238 5.968815 7.750238 9.451515 39 C 5.420109 4.447522 4.727587 6.394977 9.021920 40 C 5.076513 4.422854 4.950697 6.043319 7.897484 41 C 6.138959 5.639979 6.284742 7.132976 7.198299 42 F 6.250880 6.043045 6.813789 7.169477 6.253039 43 F 4.019361 3.600765 4.195330 4.876567 7.707660 44 F 7.402672 6.231623 6.298030 8.396668 10.625701 45 C 9.518750 9.363494 10.422343 10.692673 4.736126 46 C 9.357421 9.377618 10.539514 10.506968 3.518311 47 F 10.406248 10.530838 11.716383 11.501775 3.357953 48 F 10.684407 10.506626 11.512680 11.826822 5.534987 49 Cl 4.339734 4.437528 5.385897 5.227296 8.708285 26 27 28 29 30 26 S 0.000000 27 C 1.778313 0.000000 28 C 2.761401 1.395454 0.000000 29 F 2.996516 2.370738 1.337115 0.000000 30 C 4.058792 2.421666 1.386805 2.342880 0.000000 31 F 5.100524 3.628570 2.343683 2.668875 1.338522 32 C 4.605965 2.827825 2.423373 3.628506 1.395241 33 S 6.381793 4.604147 4.064537 5.107879 2.769201 34 S 7.182026 5.488565 4.938660 5.855433 3.759817 35 C 7.411765 5.819673 4.907081 5.452688 3.754755 36 C 8.321075 6.718272 5.652803 6.052610 4.421150 37 F 8.938180 7.247275 6.252425 6.784499 4.910042 38 C 8.851549 7.385253 6.181616 6.292968 5.100260 39 C 8.589228 7.298872 6.085882 5.998750 5.239178 40 C 7.708272 6.475286 5.392211 5.385670 4.679024 41 C 7.078540 5.688324 4.761253 5.087214 3.912402 42 F 6.472381 5.210284 4.542671 4.963457 3.958515 43 F 7.734374 6.751028 5.742571 5.537923 5.325121 44 F 9.868741 8.402681 7.149065 7.190248 6.044153 45 C 4.069652 2.421868 2.763852 4.100642 2.389928 46 C 2.778858 1.395714 2.389874 3.621237 2.761036 47 F 3.023333 2.369305 3.620814 4.737417 4.099496 48 F 5.115817 3.627508 4.101596 5.438539 3.622308 49 Cl 7.732474 7.878406 6.900944 5.592247 7.456386 31 32 33 34 35 31 F 0.000000 32 C 2.370245 0.000000 33 S 3.010419 1.777278 0.000000 34 S 3.815408 3.029587 2.121418 0.000000 35 C 3.243807 3.669469 3.028675 1.778377 0.000000 36 C 3.571117 4.449072 3.508692 2.779985 1.395800 37 F 4.146296 4.685017 3.324455 3.025124 2.369327 38 C 4.014437 5.441823 4.735824 4.070283 2.421845 39 C 4.185809 5.800517 5.470210 4.606700 2.828657 40 C 3.895450 5.215175 5.161578 4.058446 2.421972 41 C 3.421564 4.155786 4.055926 2.760527 1.395136 42 F 3.882972 4.115446 4.389788 2.995050 2.370881 43 F 4.665484 6.004048 6.236136 5.098848 3.628402 44 F 4.861719 6.390556 5.524803 5.116655 3.627347 45 C 3.621874 1.396433 2.769404 3.837653 4.802765 46 C 4.099274 2.420914 4.061380 5.001081 5.751976 47 F 5.437864 3.628901 5.107560 5.965625 6.903468 48 F 4.740095 2.372616 3.012938 3.970419 5.324087 49 Cl 6.826617 8.848533 9.835741 10.173743 8.923429 36 37 38 39 40 36 C 0.000000 37 F 1.338831 0.000000 38 C 1.384024 2.342849 0.000000 39 C 2.421322 3.629350 1.396503 0.000000 40 C 2.760854 4.099421 2.389399 1.395254 0.000000 41 C 2.389198 3.620263 2.762966 2.423499 1.386918 42 F 3.621318 4.737564 4.100494 3.629129 2.343348 43 F 4.099427 5.438128 3.622439 2.371455 1.338898 44 F 2.340209 2.667081 1.338080 2.372388 3.621774 45 C 5.726854 5.934025 6.764777 7.049037 6.312646 46 C 6.724538 7.083970 7.614727 7.702624 6.863480 47 F 7.937797 8.251982 8.881156 8.958348 8.051150 48 F 6.250435 6.264760 7.437945 7.853086 7.129488 49 Cl 8.950641 9.892933 8.250637 7.433420 7.396723 41 42 43 44 45 41 C 0.000000 42 F 1.337858 0.000000 43 F 2.343202 2.667557 0.000000 44 F 4.100693 5.438376 4.740984 0.000000 45 C 5.172874 4.820733 6.959481 7.756520 0.000000 46 C 5.847133 5.319367 7.291041 8.645250 1.384171 47 F 6.984637 6.315502 8.410952 9.931190 2.342737 48 F 5.870213 5.489205 7.850615 8.398940 1.338091 49 Cl 8.159972 8.419696 6.933883 8.637585 9.620342 46 47 48 49 46 C 0.000000 47 F 1.338710 0.000000 48 F 2.340544 2.667277 0.000000 49 Cl 9.197523 10.224409 10.949032 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.163039 4.545811 -0.459588 2 16 0 -2.637212 3.605657 1.384127 3 6 0 -3.076962 1.973048 0.836040 4 6 0 -2.282869 0.876947 1.168317 5 9 0 -1.170975 1.042683 1.893104 6 6 0 -2.630847 -0.403993 0.770950 7 9 0 -1.836136 -1.421664 1.120440 8 6 0 -3.780359 -0.637593 0.019181 9 16 0 -4.277477 -2.288668 -0.406765 10 16 0 -3.217354 -2.603399 -2.217859 11 6 0 -1.628821 -3.120984 -1.607870 12 6 0 -1.461489 -4.327470 -0.926505 13 9 0 -2.514918 -5.121688 -0.699236 14 6 0 -0.217907 -4.725076 -0.466777 15 6 0 0.916000 -3.939530 -0.684260 16 6 0 0.750623 -2.737387 -1.372957 17 6 0 -0.497451 -2.333478 -1.822300 18 9 0 -0.599414 -1.165420 -2.466613 19 9 0 1.802715 -1.941433 -1.602815 20 9 0 -0.119577 -5.887054 0.189277 21 6 0 -4.574556 0.460844 -0.316642 22 6 0 -4.233374 1.737896 0.090071 23 9 0 -5.028495 2.759288 -0.256785 24 9 0 -5.690225 0.294403 -1.039063 25 16 0 2.525078 -4.484127 -0.161835 26 16 0 2.668414 -3.594441 1.759778 27 6 0 3.202645 -1.950454 1.342284 28 6 0 2.372984 -0.854577 1.583130 29 9 0 1.156208 -1.031116 2.108647 30 6 0 2.787950 0.434763 1.285420 31 9 0 1.953204 1.450719 1.535767 32 6 0 4.042475 0.678398 0.725505 33 16 0 4.599603 2.335593 0.406081 34 16 0 3.841349 2.672565 -1.546332 35 6 0 2.174218 3.183897 -1.197277 36 6 0 1.895506 4.371260 -0.518494 37 9 0 2.896738 5.148007 -0.086445 38 6 0 0.592487 4.767045 -0.271478 39 6 0 -0.489666 4.001447 -0.710824 40 6 0 -0.211742 2.819950 -1.398980 41 6 0 1.094170 2.415507 -1.632567 42 9 0 1.302221 1.267835 -2.287876 43 9 0 -1.210161 2.045389 -1.841544 44 9 0 0.386222 5.909208 0.394387 45 6 0 4.869799 -0.419592 0.480597 46 6 0 4.461113 -1.705150 0.790829 47 9 0 5.295419 -2.722480 0.543610 48 9 0 6.083271 -0.245719 -0.055818 49 17 0 -4.131071 -0.579220 3.873212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513309 0.0488863 0.0306336 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9781.4584747596 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9781.2829785366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.90D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998558 0.000394 -0.001152 0.053665 Ang= 6.15 deg. ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81244848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 5196. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 5197 5140. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 5196. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 5197 5140. Error on total polarization charges = 0.03220 SCF Done: E(RB3LYP) = -6158.91728692 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010543 0.000018759 0.000000763 2 16 0.000004783 -0.000027335 0.000005044 3 6 0.000047318 -0.000001600 -0.000021641 4 6 -0.000004254 0.000045057 0.000022332 5 9 -0.000063869 -0.000040643 0.000009767 6 6 -0.000012979 0.000005779 0.000024380 7 9 0.000025411 0.000009864 0.000015111 8 6 0.000010720 0.000022617 0.000000431 9 16 -0.000024039 -0.000030413 -0.000020840 10 16 0.000015477 -0.000012817 0.000040405 11 6 0.000021255 -0.000001797 0.000029279 12 6 -0.000004520 -0.000013006 0.000018134 13 9 0.000008247 0.000005189 -0.000004248 14 6 0.000011838 0.000003758 -0.000002548 15 6 -0.000046432 0.000026200 0.000017544 16 6 -0.000004032 0.000005351 -0.000010889 17 6 0.000027928 -0.000031272 -0.000025904 18 9 -0.000029593 0.000020062 -0.000013717 19 9 -0.000002550 0.000006105 0.000004913 20 9 -0.000004059 -0.000002919 -0.000000885 21 6 -0.000020219 -0.000003899 -0.000002850 22 6 0.000001064 0.000007263 0.000004200 23 9 0.000006604 0.000008735 0.000018433 24 9 0.000007104 -0.000000542 0.000008750 25 16 0.000004944 -0.000000348 -0.000001312 26 16 0.000004820 0.000001010 -0.000018376 27 6 -0.000008409 0.000012250 -0.000031728 28 6 -0.000017238 -0.000024660 0.000016382 29 9 0.000007100 0.000031800 0.000001192 30 6 0.000007813 -0.000019445 -0.000040437 31 9 -0.000005919 0.000015748 -0.000011341 32 6 0.000022071 0.000018391 -0.000010324 33 16 0.000011572 0.000002506 -0.000017612 34 16 0.000003008 -0.000009701 0.000044024 35 6 -0.000010664 -0.000011001 0.000018643 36 6 0.000020747 0.000002353 -0.000001288 37 9 -0.000013204 -0.000000577 0.000006252 38 6 -0.000016002 -0.000023311 -0.000011749 39 6 0.000009302 -0.000008686 0.000004764 40 6 0.000025551 -0.000000033 -0.000005213 41 6 -0.000042495 0.000017333 0.000019233 42 9 0.000034557 0.000016371 -0.000020607 43 9 0.000021020 -0.000008874 0.000003738 44 9 0.000008307 -0.000001788 0.000008468 45 6 -0.000015895 0.000007715 -0.000011953 46 6 0.000012185 -0.000017617 0.000007608 47 9 -0.000006301 -0.000000586 -0.000010063 48 9 -0.000005094 0.000004008 -0.000009521 49 17 -0.000012433 -0.000021355 -0.000044748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063869 RMS 0.000018609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142386 RMS 0.000032009 Search for a local minimum. Step number 51 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -5.66D-05 DEPred=-3.68D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 1.4142D-01 1.5786D-01 Trust test= 1.54D+00 RLast= 5.26D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 1 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 1 ITU= -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00019 0.00120 0.00441 0.00683 Eigenvalues --- 0.00782 0.01074 0.01187 0.01428 0.01571 Eigenvalues --- 0.01717 0.01749 0.01821 0.01903 0.02051 Eigenvalues --- 0.02085 0.02154 0.02187 0.02211 0.02248 Eigenvalues --- 0.02282 0.02316 0.02337 0.02349 0.02370 Eigenvalues --- 0.02374 0.02388 0.02411 0.02448 0.02462 Eigenvalues --- 0.02470 0.02505 0.02523 0.02578 0.02607 Eigenvalues --- 0.02710 0.02740 0.02887 0.02941 0.03043 Eigenvalues --- 0.03388 0.04021 0.04465 0.05152 0.08558 Eigenvalues --- 0.09394 0.10458 0.12373 0.13608 0.16011 Eigenvalues --- 0.16554 0.17748 0.19090 0.21890 0.22484 Eigenvalues --- 0.23041 0.24137 0.24469 0.24500 0.24803 Eigenvalues --- 0.24868 0.24894 0.24972 0.24981 0.24983 Eigenvalues --- 0.24991 0.24996 0.24998 0.25000 0.25007 Eigenvalues --- 0.25010 0.25015 0.25030 0.25049 0.25058 Eigenvalues --- 0.25093 0.25127 0.25216 0.25249 0.25301 Eigenvalues --- 0.25648 0.25746 0.26180 0.26277 0.26461 Eigenvalues --- 0.26620 0.26897 0.27415 0.27799 0.28204 Eigenvalues --- 0.28938 0.29131 0.29340 0.29627 0.29783 Eigenvalues --- 0.29993 0.30243 0.30434 0.32326 0.34642 Eigenvalues --- 0.39616 0.42313 0.43387 0.44242 0.44360 Eigenvalues --- 0.44745 0.44998 0.45206 0.46024 0.46910 Eigenvalues --- 0.47731 0.48051 0.48294 0.48638 0.49076 Eigenvalues --- 0.49170 0.49512 0.50109 0.50323 0.50492 Eigenvalues --- 0.50789 0.51101 0.52429 0.52535 0.53428 Eigenvalues --- 0.53985 0.54489 0.54655 0.55122 0.55191 Eigenvalues --- 0.55691 0.56448 0.56501 0.56805 0.56935 Eigenvalues --- 0.57035 0.57817 0.58139 0.59364 0.59852 Eigenvalues --- 0.64181 Eigenvalue 1 is 2.17D-07 Eigenvector: D24 D25 D85 A13 D34 1 -0.32675 -0.31620 0.28745 0.25639 -0.24699 D92 A11 D84 D16 D33 1 -0.23450 -0.22335 0.21725 0.20129 -0.19823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.20902636D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32824 0.00000 0.00000 0.00000 0.20783 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.46393 Iteration 1 RMS(Cart)= 0.00131176 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01228 -0.00001 0.00000 0.00000 0.00000 4.01228 R2 3.35905 -0.00003 0.00020 0.00000 0.00020 3.35925 R3 3.35882 0.00003 0.00018 0.00000 0.00018 3.35900 R4 2.63373 0.00007 -0.00008 0.00000 -0.00008 2.63365 R5 2.63822 0.00001 0.00003 0.00000 0.00003 2.63825 R6 2.52764 0.00007 0.00000 0.00000 0.00000 2.52764 R7 2.61834 0.00000 0.00004 0.00000 0.00004 2.61838 R8 2.52783 -0.00002 0.00004 0.00000 0.00004 2.52787 R9 2.63283 -0.00001 -0.00020 0.00000 -0.00020 2.63263 R10 6.52035 -0.00005 -0.00022 0.00000 -0.00022 6.52013 R11 3.35638 -0.00002 0.00010 0.00000 0.00010 3.35648 R12 2.63892 -0.00000 0.00006 0.00000 0.00006 2.63898 R13 4.01004 -0.00003 -0.00003 0.00000 -0.00003 4.01001 R14 3.36107 0.00001 0.00003 0.00000 0.00003 3.36109 R15 2.63742 0.00002 0.00002 0.00000 0.00002 2.63744 R16 2.63625 0.00001 -0.00002 0.00000 -0.00002 2.63622 R17 2.52980 0.00001 -0.00001 0.00000 -0.00001 2.52979 R18 2.61571 0.00001 0.00005 0.00000 0.00005 2.61576 R19 2.63894 -0.00001 -0.00008 0.00000 -0.00008 2.63886 R20 2.52847 0.00000 -0.00008 0.00000 -0.00008 2.52839 R21 2.63669 0.00001 -0.00001 0.00000 -0.00001 2.63668 R22 3.35853 -0.00003 0.00012 0.00000 0.00012 3.35865 R23 2.62035 0.00000 0.00001 0.00000 0.00001 2.62036 R24 2.53059 -0.00001 -0.00002 0.00000 -0.00002 2.53057 R25 2.52821 -0.00002 -0.00002 0.00000 -0.00002 2.52819 R26 2.61349 0.00000 0.00004 0.00000 0.00004 2.61353 R27 2.53132 0.00000 -0.00006 0.00000 -0.00006 2.53126 R28 2.53235 0.00000 -0.00014 0.00000 -0.00014 2.53221 R29 4.01080 -0.00003 -0.00024 0.00000 -0.00024 4.01056 R30 3.36052 0.00001 0.00007 0.00000 0.00007 3.36060 R31 2.63703 0.00000 -0.00002 0.00000 -0.00002 2.63701 R32 2.63752 -0.00001 -0.00010 0.00000 -0.00010 2.63742 R33 2.52678 0.00003 -0.00007 0.00000 -0.00007 2.52671 R34 2.62068 0.00001 -0.00002 0.00000 -0.00002 2.62066 R35 2.52944 -0.00001 0.00001 0.00000 0.00001 2.52945 R36 2.63662 -0.00002 -0.00007 0.00000 -0.00007 2.63655 R37 3.35857 0.00001 0.00017 0.00000 0.00017 3.35874 R38 2.63888 0.00003 -0.00000 0.00000 -0.00000 2.63887 R39 4.00890 -0.00004 0.00000 0.00000 0.00000 4.00890 R40 3.36065 -0.00000 -0.00002 0.00000 -0.00002 3.36063 R41 2.63768 0.00002 -0.00002 0.00000 -0.00002 2.63766 R42 2.63642 0.00003 -0.00003 0.00000 -0.00003 2.63639 R43 2.53002 0.00001 0.00000 0.00000 0.00000 2.53002 R44 2.61543 -0.00001 0.00009 0.00000 0.00009 2.61551 R45 2.63901 0.00000 -0.00005 0.00000 -0.00005 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-3.12096 D40 0.02362 -0.00000 0.00014 0.00000 0.00014 0.02377 D41 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00007 D42 -3.13843 -0.00002 0.00004 0.00000 0.00004 -3.13839 D43 -0.01436 0.00000 0.00001 0.00000 0.00001 -0.01435 D44 3.13254 -0.00000 0.00008 0.00000 0.00008 3.13262 D45 3.13388 -0.00000 -0.00009 0.00000 -0.00009 3.13379 D46 -0.00241 -0.00001 -0.00002 0.00000 -0.00002 -0.00243 D47 0.00682 -0.00001 -0.00006 0.00000 -0.00006 0.00675 D48 -3.09105 -0.00002 0.00053 0.00000 0.00053 -3.09052 D49 -3.14018 0.00000 -0.00013 0.00000 -0.00013 -3.14031 D50 0.04515 -0.00001 0.00045 0.00000 0.00045 0.04560 D51 0.00390 0.00000 0.00010 0.00000 0.00010 0.00399 D52 3.13513 0.00000 -0.00000 0.00000 -0.00000 3.13513 D53 3.10178 0.00002 -0.00049 0.00000 -0.00049 3.10128 D54 -0.05018 0.00002 -0.00059 0.00000 -0.00059 -0.05077 D55 -1.62666 0.00005 -0.00047 0.00000 -0.00047 -1.62713 D56 1.56014 0.00004 0.00013 0.00000 0.00013 1.56027 D57 -0.00736 0.00001 -0.00008 0.00000 -0.00008 -0.00743 D58 3.13118 0.00002 -0.00009 0.00000 -0.00009 3.13108 D59 -3.13876 0.00001 0.00002 0.00000 0.00002 -3.13873 D60 -0.00022 0.00002 0.00000 0.00000 0.00000 -0.00022 D61 0.01286 0.00001 -0.00044 0.00000 -0.00044 0.01242 D62 -3.14080 0.00002 0.00028 0.00000 0.00028 -3.14052 D63 -3.13292 -0.00001 -0.00010 0.00000 -0.00010 -3.13302 D64 -0.00339 0.00000 0.00061 0.00000 0.00061 -0.00278 D65 -1.44654 0.00011 -0.00022 0.00000 -0.00022 -1.44676 D66 1.99288 -0.00001 0.00068 0.00000 0.00068 1.99356 D67 -1.16938 -0.00003 0.00029 0.00000 0.00029 -1.16909 D68 -0.02126 -0.00003 -0.00026 0.00000 -0.00026 -0.02151 D69 3.12015 -0.00003 -0.00021 0.00000 -0.00021 3.11995 D70 3.14020 -0.00001 0.00012 0.00000 0.00012 3.14032 D71 -0.00157 -0.00001 0.00017 0.00000 0.00017 -0.00141 D72 -3.13192 0.00003 0.00023 0.00000 0.00023 -3.13169 D73 0.01757 0.00002 0.00037 0.00000 0.00037 0.01794 D74 -0.01046 0.00001 -0.00015 0.00000 -0.00015 -0.01061 D75 3.13902 -0.00000 -0.00001 0.00000 -0.00001 3.13902 D76 3.14133 0.00001 -0.00006 0.00000 -0.00006 3.14127 D77 0.00953 -0.00001 -0.00011 0.00000 -0.00011 0.00943 D78 -0.00044 0.00000 -0.00001 0.00000 -0.00001 -0.00045 D79 -3.13224 -0.00001 -0.00006 0.00000 -0.00006 -3.13229 D80 -3.09739 0.00005 0.00023 0.00000 0.00023 -3.09717 D81 -0.00533 0.00002 0.00002 0.00000 0.00002 -0.00531 D82 0.05415 0.00003 0.00018 0.00000 0.00018 0.05433 D83 -3.13697 0.00001 -0.00003 0.00000 -0.00003 -3.13700 D84 -1.53688 0.00003 -0.00048 0.00000 -0.00048 -1.53736 D85 1.65588 0.00006 -0.00028 0.00000 -0.00028 1.65560 D86 -0.00670 -0.00002 -0.00001 0.00000 -0.00001 -0.00671 D87 3.14086 0.00000 -0.00007 0.00000 -0.00007 3.14079 D88 3.08539 -0.00005 -0.00020 0.00000 -0.00020 3.08519 D89 -0.05023 -0.00002 -0.00026 0.00000 -0.00026 -0.05050 D90 1.46499 0.00014 -0.00046 0.00000 -0.00046 1.46452 D91 1.14145 0.00001 0.00020 0.00000 0.00020 1.14165 D92 -2.03073 -0.00001 0.00012 0.00000 0.00012 -2.03061 D93 -0.02361 -0.00002 0.00015 0.00000 0.00015 -0.02346 D94 3.12421 -0.00002 0.00015 0.00000 0.00015 3.12437 D95 -3.13540 -0.00000 0.00024 0.00000 0.00024 -3.13516 D96 0.01243 -0.00000 0.00024 0.00000 0.00024 0.01266 D97 -3.11117 0.00001 -0.00012 0.00000 -0.00012 -3.11129 D98 0.02981 -0.00000 0.00013 0.00000 0.00013 0.02994 D99 0.00105 -0.00000 -0.00020 0.00000 -0.00020 0.00086 D100 -3.14115 -0.00002 0.00005 0.00000 0.00005 -3.14110 D101 -0.01696 0.00001 -0.00007 0.00000 -0.00007 -0.01703 D102 3.13125 -0.00000 -0.00006 0.00000 -0.00006 3.13119 D103 3.13078 0.00001 -0.00007 0.00000 -0.00007 3.13071 D104 -0.00419 -0.00000 -0.00006 0.00000 -0.00006 -0.00425 D105 -3.09216 -0.00002 -0.00030 0.00000 -0.00030 -3.09246 D106 0.00744 -0.00001 -0.00013 0.00000 -0.00013 0.00730 D107 0.04270 -0.00001 -0.00031 0.00000 -0.00031 0.04239 D108 -3.14089 0.00000 -0.00015 0.00000 -0.00015 -3.14104 D109 3.10565 0.00002 0.00034 0.00000 0.00034 3.10599 D110 -0.04379 0.00002 0.00019 0.00000 0.00019 -0.04360 D111 0.00603 0.00000 0.00017 0.00000 0.00017 0.00620 D112 3.13978 0.00001 0.00002 0.00000 0.00002 3.13980 D113 -0.01035 0.00000 -0.00000 0.00000 -0.00000 -0.01035 D114 3.13185 0.00002 -0.00025 0.00000 -0.00025 3.13160 D115 3.13896 -0.00000 0.00014 0.00000 0.00014 3.13910 D116 -0.00203 0.00001 -0.00010 0.00000 -0.00010 -0.00213 D117 0.01484 0.00000 0.00007 0.00000 0.00007 0.01492 D118 -3.13454 0.00002 -0.00007 0.00000 -0.00007 -3.13461 D119 -3.13261 -0.00002 0.00014 0.00000 0.00014 -3.13248 D120 0.00119 -0.00000 -0.00001 0.00000 -0.00001 0.00119 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-3.462733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508195 -2.303848 -0.555313 2 16 0 4.240106 -1.429300 1.360755 3 6 0 3.715745 0.211503 0.922182 4 6 0 2.420793 0.640462 1.207500 5 9 0 1.551633 -0.183580 1.802993 6 6 0 2.009659 1.926738 0.897144 7 9 0 0.757330 2.289224 1.196629 8 6 0 2.873376 2.830289 0.282008 9 16 0 2.377347 4.507566 -0.026998 10 16 0 1.449972 4.337887 -1.928077 11 6 0 -0.189456 3.819653 -1.472907 12 6 0 -1.055752 4.657794 -0.769377 13 9 0 -0.655008 5.880999 -0.401539 14 6 0 -2.333714 4.247380 -0.431164 15 6 0 -2.806113 2.985437 -0.797691 16 6 0 -1.943455 2.150449 -1.508607 17 6 0 -0.658944 2.557234 -1.836206 18 9 0 0.129432 1.710828 -2.508461 19 9 0 -2.342003 0.926847 -1.879013 20 9 0 -3.116477 5.089726 0.252863 21 6 0 4.170121 2.399866 -0.006730 22 6 0 4.584020 1.119699 0.313594 23 9 0 5.838724 0.754447 0.017144 24 9 0 5.042156 3.226518 -0.598694 25 16 0 -4.472099 2.486072 -0.431627 26 16 0 -4.216977 1.497904 1.429177 27 6 0 -3.697889 -0.117474 0.896602 28 6 0 -2.412763 -0.578226 1.185435 29 9 0 -1.548449 0.200008 1.845050 30 6 0 -2.004372 -1.845625 0.797984 31 9 0 -0.760875 -2.238521 1.099659 32 6 0 -2.859420 -2.697180 0.097741 33 16 0 -2.358685 -4.345462 -0.339834 34 16 0 -1.411937 -4.022891 -2.210672 35 6 0 0.223710 -3.542824 -1.703925 36 6 0 1.078263 -4.426361 -1.042621 37 9 0 0.665474 -5.665600 -0.748749 38 6 0 2.356226 -4.045567 -0.671868 39 6 0 2.842251 -2.769599 -0.964838 40 6 0 1.992390 -1.889690 -1.635802 41 6 0 0.706294 -2.266178 -1.993138 42 9 0 -0.069274 -1.377827 -2.624945 43 9 0 2.404831 -0.652932 -1.940613 44 9 0 3.126524 -4.931204 -0.029476 45 6 0 -4.143579 -2.233035 -0.194710 46 6 0 -4.555884 -0.973346 0.204358 47 9 0 -5.799934 -0.579283 -0.094108 48 9 0 -5.005929 -3.006260 -0.864723 49 17 0 2.935713 2.627688 4.146096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123210 0.000000 3 C 3.022906 1.777508 0.000000 4 C 4.016679 2.759946 1.393669 0.000000 5 F 4.335712 2.995877 2.369663 1.337571 0.000000 6 C 5.123492 4.056208 2.419378 1.385589 2.341750 7 F 6.183412 5.097459 3.625529 2.342145 2.667087 8 C 5.452807 4.601711 2.824438 2.420064 3.625439 9 S 7.156465 6.375117 4.598740 4.059602 5.102698 10 S 7.439748 7.201508 5.503158 4.944218 5.863010 11 C 7.772205 7.429817 5.831449 4.909709 5.457911 12 C 8.914470 8.344836 6.737808 5.668630 6.070786 13 F 9.678535 8.972642 7.280035 6.285920 6.819703 14 C 9.473421 8.868528 7.397013 6.188733 6.302443 15 C 9.029639 8.590576 7.292963 6.069617 5.982991 16 C 7.897677 7.699627 6.457150 5.357607 5.350703 17 C 7.209031 7.079104 5.678826 4.735287 5.063841 18 F 6.253477 6.459789 5.184490 4.494929 4.919357 19 F 7.688613 7.705302 6.712282 5.682676 5.472716 20 F 10.651465 9.891635 8.421657 7.167192 7.211235 21 C 4.747648 4.066623 2.420385 2.762246 4.099484 22 C 3.532905 2.777088 1.396102 2.389202 3.621080 23 F 3.383959 3.021526 2.370848 3.621076 4.737963 24 F 5.556253 5.114623 3.628049 4.101410 5.438807 25 S 10.178620 9.718297 8.605072 7.321542 6.957436 26 S 9.722147 8.949607 8.052326 6.696592 6.020298 27 C 8.615572 8.059038 7.420974 6.173280 5.327607 28 C 7.342181 6.709377 6.184787 4.984873 4.031570 29 F 6.979539 6.032956 5.344489 4.044175 3.124007 30 C 6.667451 6.283593 6.080045 5.092192 4.051865 31 F 5.523250 5.072753 5.106295 4.292224 3.172563 32 C 7.406951 7.321611 7.236915 6.344451 5.355694 33 S 7.167193 7.412156 7.697878 7.077930 6.099472 34 S 6.383046 7.171290 7.351054 6.936900 6.295440 35 C 4.605560 5.476376 5.760706 5.550086 5.034519 36 C 4.062876 4.975524 5.685644 5.704220 5.130574 37 F 5.109334 5.930787 6.829093 6.831872 6.111400 38 C 2.770946 3.811222 4.744675 5.049263 4.656957 39 C 1.777640 3.026348 3.634668 4.065119 4.001759 40 C 2.769162 3.774062 3.732057 3.830087 3.863986 41 C 4.064875 4.943359 4.867730 4.651037 4.411624 42 F 5.108239 5.870196 5.425353 4.996154 4.864175 43 F 3.011431 3.856165 3.265171 3.403488 3.868180 44 F 3.014717 3.928885 5.263105 5.750794 5.327115 45 C 8.659574 8.564557 8.306154 7.301654 6.373894 46 C 9.192652 8.883388 8.386834 7.230816 6.362478 47 F 10.461565 10.180450 9.602413 8.412034 7.602704 48 F 9.545034 9.639955 9.466501 8.529296 7.621408 49 Cl 6.992566 5.091043 4.103659 3.584628 3.912676 6 7 8 9 10 6 C 0.000000 7 F 1.337689 0.000000 8 C 1.393128 2.367896 0.000000 9 S 2.765847 3.007118 1.776173 0.000000 10 S 3.756164 3.800074 3.030414 2.122008 0.000000 11 C 3.746515 3.219479 3.665994 3.025286 1.778615 12 C 4.430880 3.572474 4.459062 3.515660 2.779133 13 F 4.941985 4.177283 4.714188 3.349892 3.023650 14 C 5.100458 4.004827 5.443395 4.735520 4.070039 15 C 5.213920 4.142482 5.783288 5.457023 4.606642 16 C 4.633011 3.825154 5.183661 5.140087 4.059086 17 C 3.871714 3.357939 4.127793 4.036842 2.761646 18 F 3.896154 3.802169 4.070521 4.362628 2.997016 19 F 5.257736 4.574004 5.957623 6.206752 5.100653 20 F 6.057793 4.872360 6.401894 5.531666 5.116074 21 C 2.389233 3.620422 1.396489 2.767102 3.853143 22 C 2.760287 4.097694 2.419384 4.057469 5.020367 23 F 4.100050 5.437581 3.629402 5.105779 5.990498 24 F 3.622569 4.739350 2.374077 3.011500 3.988257 25 S 6.640156 5.480593 7.388083 7.152977 6.382751 26 S 6.264020 5.042222 7.305091 7.393485 7.172933 27 C 6.062582 5.072592 7.228316 7.691068 7.370856 28 C 5.090753 4.274563 6.354323 7.090870 6.984472 29 F 4.066971 3.178347 5.377175 6.121397 6.352091 30 C 5.509355 4.988275 6.776638 7.761642 7.589447 31 F 5.006621 4.776487 6.290403 7.525124 7.569952 32 C 6.762217 6.257208 7.965665 8.907730 8.495114 33 S 7.742934 7.489281 8.902390 10.045097 9.613996 34 S 7.534183 7.493878 8.458335 9.586230 8.841548 35 C 6.314371 6.535346 7.182008 8.500531 7.978695 36 C 6.707612 7.086348 7.591841 9.084832 8.816703 37 F 7.884123 8.189759 8.838406 10.341410 10.103267 38 C 6.184686 6.795390 6.960943 8.577435 8.525354 39 C 5.120134 5.883071 5.737102 7.352062 7.306341 40 C 4.580528 5.197245 5.170332 6.607672 6.257983 41 C 5.256714 5.561376 5.987196 7.248568 6.646124 42 F 5.258062 5.360500 5.900661 6.882814 5.955091 43 F 3.855350 4.605738 4.158414 5.503946 5.081356 44 F 7.009806 7.697466 7.771865 9.468456 9.608931 45 C 7.507209 6.812163 8.666150 9.380102 8.801669 46 C 7.210880 6.313415 8.346710 8.841019 8.296190 47 F 8.261504 7.272692 9.327001 9.630600 8.950035 48 F 8.755405 8.093608 9.872373 10.567504 9.835948 49 Cl 3.450303 3.682290 3.869898 4.610903 6.482884 11 12 13 14 15 11 C 0.000000 12 C 1.395673 0.000000 13 F 2.369328 1.338705 0.000000 14 C 2.421987 1.384202 2.342572 0.000000 15 C 2.828202 2.421021 3.628839 1.396425 0.000000 16 C 2.421576 2.760663 4.099110 2.389625 1.395273 17 C 1.395030 2.389128 3.620180 2.763258 2.423264 18 F 2.370908 3.621282 4.737594 4.100774 3.628882 19 F 3.628595 4.099475 5.438060 3.622467 2.371170 20 F 3.627508 2.340540 2.667055 1.337968 2.372346 21 C 4.813667 5.743659 5.962889 6.774461 7.045307 22 C 5.767792 6.745219 7.115393 7.628375 7.702597 23 F 6.924933 7.961691 8.284044 8.898893 8.965181 24 F 5.337212 6.265953 6.288309 7.448066 7.854492 25 S 4.604751 4.062251 5.108485 2.770360 1.777323 26 S 5.480286 4.981153 5.937227 3.816695 3.026918 27 C 5.781405 5.706098 6.850254 4.761920 3.646087 28 C 5.599216 5.751406 6.879665 5.089805 4.097220 29 F 5.094854 5.191323 6.174064 4.709460 4.040348 30 C 6.367593 6.756549 7.934756 6.224466 5.150546 31 F 6.606519 7.151182 8.257810 6.847200 5.922219 32 C 7.215591 7.622385 8.870956 6.984484 5.752979 33 S 8.523996 9.107181 10.367586 8.593363 7.358797 34 S 7.971465 8.806729 10.096184 8.509624 7.284017 35 C 7.377679 8.352278 9.553890 8.297446 7.253915 36 C 8.353982 9.335446 10.471719 9.340731 8.371566 37 F 9.551196 10.465921 11.627046 10.361620 9.321736 38 C 8.305652 9.348775 10.376769 9.530291 8.723565 39 C 7.271013 8.390399 9.347779 8.735755 8.065506 40 C 6.114212 7.274023 8.301550 7.604601 6.891656 41 C 6.173358 7.248709 8.412065 7.355804 6.430051 42 F 5.324982 6.391008 7.614274 6.448512 5.465090 43 F 5.191637 6.446025 7.377237 6.981783 6.457394 44 F 9.468724 10.487505 11.460461 10.687467 9.922678 45 C 7.341928 7.572875 8.834617 6.732555 5.420779 46 C 6.697145 6.701404 7.909867 5.709457 4.442720 47 F 7.261487 7.098607 8.264383 5.951887 4.707995 48 F 8.376240 8.622686 9.905980 7.742351 6.383112 49 Cl 6.539163 6.649436 6.645171 7.165303 7.585353 16 17 18 19 20 16 C 0.000000 17 C 1.386637 0.000000 18 F 2.343039 1.337859 0.000000 19 F 1.339119 2.343647 2.668112 0.000000 20 F 3.621893 4.100878 5.438547 4.740703 0.000000 21 C 6.300290 5.166393 4.802145 6.934189 7.771567 22 C 6.854983 5.846095 5.306297 7.267359 8.663860 23 F 8.052269 6.993185 6.315802 8.399370 9.952177 24 F 7.126333 5.872131 5.484468 7.839228 8.411896 25 S 2.768858 4.064242 5.107674 3.010551 3.014176 26 S 3.771643 4.944139 5.868697 3.845225 3.936496 27 C 3.742532 4.884413 5.439258 3.260840 5.278956 28 C 3.863131 4.694392 5.034620 3.414835 5.787105 29 F 3.899650 4.460873 4.904174 3.876425 5.376162 30 C 4.614398 5.304177 5.304154 3.868709 7.045071 31 F 5.240668 5.623963 5.422964 4.625150 7.743974 32 C 5.188338 6.015905 5.929254 4.160391 7.792692 33 S 6.613267 7.264672 6.897269 5.492412 9.484108 34 S 6.235826 6.633646 5.944748 5.047269 9.592406 35 C 6.094925 6.165005 5.315734 5.156695 9.460803 36 C 7.252748 7.240046 6.380757 6.407388 10.479983 37 F 8.274933 8.399503 7.602343 7.333674 11.444799 38 C 7.588017 7.351457 6.439547 6.946615 10.689209 39 C 6.885167 6.433723 5.460438 6.432411 9.937717 40 C 5.641788 5.181203 4.146791 5.174842 8.853238 41 C 5.173251 5.015357 4.051531 4.415942 8.588796 42 F 4.148191 4.056417 3.097231 3.321631 7.706910 43 F 5.191643 4.438782 3.329753 5.003191 8.262826 44 F 8.834156 8.583166 7.697046 8.224496 11.809903 45 C 5.077578 6.146858 6.258284 4.008417 7.407975 46 C 4.417819 5.640482 6.042877 3.585030 6.231781 47 F 4.932005 6.269164 6.799345 4.172721 6.281640 48 F 6.031997 7.126888 7.164128 4.857430 8.388327 49 Cl 7.483963 6.979575 7.280039 8.188350 7.605780 21 22 23 24 25 21 C 0.000000 22 C 1.383021 0.000000 23 F 2.343546 1.339989 0.000000 24 F 1.339485 2.341120 2.669253 0.000000 25 S 8.653088 9.188886 10.464845 9.544487 0.000000 26 S 8.556797 8.879478 10.181536 9.634932 2.122299 27 C 8.310149 8.394076 9.616687 9.476633 3.023581 28 C 7.322886 7.252450 8.439666 8.557746 4.030593 29 F 6.400821 6.387360 7.630135 7.652955 4.353973 30 C 7.536320 7.241180 8.299652 8.793799 5.134707 31 F 6.859552 6.361088 7.326964 8.150229 6.199984 32 C 8.683618 8.367793 9.358307 9.900006 5.454087 33 S 9.393387 8.859803 9.660953 10.591239 7.151559 34 S 8.790252 8.292747 8.964273 9.839091 7.409196 35 C 7.332817 6.694910 7.277156 8.382300 7.747061 36 C 7.565053 6.699883 7.115185 8.629952 8.886032 37 F 8.825241 7.907203 8.280465 9.911994 9.640798 38 C 6.728761 5.710882 5.970147 7.752599 9.452304 39 C 5.422599 4.449133 4.728851 6.397426 9.022533 40 C 5.079043 4.424151 4.951563 6.045846 7.898541 41 C 6.141326 5.641094 6.285479 7.135397 7.199857 42 F 6.252877 6.043657 6.814078 7.171638 6.255016 43 F 4.021905 3.601740 4.195848 4.879176 7.708602 44 F 7.405012 6.233412 6.299590 8.398934 10.626230 45 C 9.519281 9.363236 10.421914 10.693346 4.736457 46 C 9.357685 9.377133 10.538889 10.507432 3.518390 47 F 10.406006 10.529922 11.715356 11.501724 3.357598 48 F 10.684673 10.506146 11.512041 11.827185 5.535184 49 Cl 4.338390 4.436104 5.383749 5.225776 8.709264 26 27 28 29 30 26 S 0.000000 27 C 1.778352 0.000000 28 C 2.761325 1.395444 0.000000 29 F 2.996419 2.370747 1.337079 0.000000 30 C 4.058721 2.421617 1.386795 2.342825 0.000000 31 F 5.100402 3.628515 2.343645 2.668765 1.338529 32 C 4.605911 2.827736 2.423334 3.628420 1.395203 33 S 6.381816 4.604142 4.064657 5.107984 2.769360 34 S 7.183031 5.489354 4.939728 5.856654 3.760781 35 C 7.412487 5.820198 4.907977 5.453858 3.755580 36 C 8.321435 6.718536 5.653286 6.053227 4.421613 37 F 8.938539 7.247608 6.252838 6.784881 4.910465 38 C 8.851636 7.385277 6.181851 6.293351 5.100492 39 C 8.589272 7.298777 6.086129 5.999357 5.239372 40 C 7.708835 6.475577 5.393023 5.387088 4.679675 41 C 7.079488 5.688968 4.762460 5.088971 3.913430 42 F 6.473729 5.211202 4.544260 4.965720 3.959783 43 F 7.734980 6.751273 5.743428 5.539600 5.325739 44 F 9.868541 8.402513 7.148995 7.190171 6.044136 45 C 4.069681 2.421818 2.763859 4.100612 2.389923 46 C 2.778870 1.395663 2.389895 3.621229 2.761064 47 F 3.023385 2.369255 3.620795 4.737378 4.099480 48 F 5.115850 3.627440 4.101586 5.438492 3.622294 49 Cl 7.734277 7.880342 6.902868 5.594296 7.458205 31 32 33 34 35 31 F 0.000000 32 C 2.370253 0.000000 33 S 3.010704 1.777369 0.000000 34 S 3.816562 3.030097 2.121419 0.000000 35 C 3.245103 3.669714 3.028817 1.778369 0.000000 36 C 3.571895 4.449252 3.508998 2.779969 1.395788 37 F 4.146800 4.685396 3.324984 3.025120 2.369324 38 C 4.014977 5.441820 4.736092 4.070317 2.421883 39 C 4.186491 5.800290 5.470257 4.606621 2.828583 40 C 3.896780 5.215100 5.161608 4.058382 2.421926 41 C 3.423265 4.155942 4.055975 2.760482 1.395119 42 F 3.884814 4.115656 4.389760 2.995118 2.370935 43 F 4.666802 6.003846 6.236053 5.098752 3.628332 44 F 4.861826 6.390506 5.525118 5.116666 3.627355 45 C 3.621893 1.396432 2.769342 3.837910 4.802758 46 C 4.099308 2.420942 4.061403 5.001649 5.752241 47 F 5.437855 3.628900 5.107511 5.965969 6.903504 48 F 4.740117 2.372629 3.012784 3.970126 5.323653 49 Cl 6.828289 8.850252 9.837634 10.175498 8.924849 36 37 38 39 40 36 C 0.000000 37 F 1.338831 0.000000 38 C 1.384070 2.342874 0.000000 39 C 2.421273 3.629308 1.396476 0.000000 40 C 2.760832 4.099398 2.389425 1.395240 0.000000 41 C 2.389192 3.620255 2.763016 2.423457 1.386894 42 F 3.621347 4.737612 4.100536 3.629044 2.343259 43 F 4.099383 5.438083 3.622437 2.371445 1.338876 44 F 2.340235 2.667106 1.338050 2.372394 3.621788 45 C 5.726890 5.934345 6.764644 7.048603 6.312269 46 C 6.724722 7.084366 7.614695 7.702333 6.863364 47 F 7.937838 8.252313 8.880984 8.957846 8.050732 48 F 6.250259 6.265010 7.437653 7.852385 7.128658 49 Cl 8.951676 9.894044 8.251116 7.433780 7.397764 41 42 43 44 45 41 C 0.000000 42 F 1.337854 0.000000 43 F 2.343150 2.667391 0.000000 44 F 4.100713 5.438389 4.740981 0.000000 45 C 5.172689 4.820517 6.958920 7.756404 0.000000 46 C 5.847300 5.319608 7.290755 8.645155 1.384221 47 F 6.984477 6.315320 8.410301 9.931014 2.342761 48 F 5.869458 5.488237 7.849526 8.398799 1.338074 49 Cl 8.161521 8.421466 6.934863 8.637630 9.622141 46 47 48 49 46 C 0.000000 47 F 1.338666 0.000000 48 F 2.340559 2.667303 0.000000 49 Cl 9.199390 10.226217 10.950770 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.134189 4.559535 -0.458614 2 16 0 -2.614295 3.620214 1.383991 3 6 0 -3.064523 1.990671 0.834975 4 6 0 -2.277637 0.889459 1.167325 5 9 0 -1.165034 1.048015 1.892633 6 6 0 -2.634118 -0.389233 0.770179 7 9 0 -1.846102 -1.412096 1.119746 8 6 0 -3.785050 -0.615415 0.018514 9 16 0 -4.292968 -2.263368 -0.406997 10 16 0 -3.234151 -2.585104 -2.217608 11 6 0 -1.648804 -3.111985 -1.607247 12 6 0 -1.488635 -4.319261 -0.925535 13 9 0 -2.546712 -5.107237 -0.698158 14 6 0 -0.247410 -4.724092 -0.465658 15 6 0 0.891036 -3.945280 -0.683364 16 6 0 0.732857 -2.742399 -1.372454 17 6 0 -0.512818 -2.331236 -1.821901 18 9 0 -0.607912 -1.162774 -2.466508 19 9 0 1.789636 -1.952754 -1.602497 20 9 0 -0.155881 -5.886444 0.190633 21 6 0 -4.572209 0.488144 -0.317224 22 6 0 -4.222511 1.763045 0.089084 23 9 0 -5.011234 2.789423 -0.257377 24 9 0 -5.689018 0.328961 -1.039457 25 16 0 2.497031 -4.499593 -0.161448 26 16 0 2.646408 -3.610229 1.759716 27 6 0 3.190859 -1.969643 1.341881 28 6 0 2.368324 -0.868597 1.583539 29 9 0 1.150800 -1.037456 2.109752 30 6 0 2.791309 0.418128 1.285838 31 9 0 1.963149 1.439288 1.536923 32 6 0 4.047010 0.653885 0.725280 33 16 0 4.614860 2.307574 0.406062 34 16 0 3.858823 2.650529 -1.546170 35 6 0 2.194847 3.171984 -1.197081 36 6 0 1.923389 4.360740 -0.517821 37 9 0 2.929333 5.131208 -0.085474 38 6 0 0.622771 4.764385 -0.270606 39 6 0 -0.463940 4.005550 -0.710352 40 6 0 -0.193236 2.822797 -1.399198 41 6 0 1.110166 2.410495 -1.632923 42 9 0 1.311101 1.261809 -2.288664 43 9 0 -1.196320 2.054558 -1.842165 44 9 0 0.423479 5.907456 0.395764 45 6 0 4.867227 -0.449262 0.479655 46 6 0 4.450551 -1.732313 0.789861 47 9 0 5.278160 -2.754861 0.541896 48 9 0 6.081433 -0.283017 -0.057477 49 17 0 -4.136526 -0.552533 3.871904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513225 0.0488778 0.0306255 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1199 symmetry adapted cartesian basis functions of A symmetry. There are 1150 symmetry adapted basis functions of A symmetry. 1150 basis functions, 1893 primitive gaussians, 1199 cartesian basis functions 217 alpha electrons 217 beta electrons nuclear repulsion energy 9780.7182457679 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9780.5427707219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1150 RedAO= T EigKep= 1.04D-06 NBF= 1150 NBsUse= 1143 1.00D-06 EigRej= 7.89D-07 NBFU= 1143 Initial guess from the checkpoint file: "/scratch/edumont/3358534/Gau-19593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.000000 0.000013 0.003078 Ang= 0.35 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 81244848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 5202. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3918 2295. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 5202. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3197 2272. Error on total polarization charges = 0.03221 SCF Done: E(RB3LYP) = -6158.91728751 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0022 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034589 0.000023405 0.000006749 2 16 0.000014395 -0.000010337 -0.000010143 3 6 0.000093027 -0.000050130 -0.000036919 4 6 -0.000002795 0.000066638 0.000040436 5 9 -0.000093517 -0.000024948 -0.000009627 6 6 -0.000069603 -0.000057434 0.000033254 7 9 0.000001082 0.000006606 0.000037498 8 6 0.000089993 0.000068679 -0.000002888 9 16 -0.000028077 -0.000065910 -0.000034763 10 16 0.000014218 0.000009741 0.000032785 11 6 0.000029386 0.000024323 0.000038681 12 6 -0.000010475 -0.000023151 0.000015215 13 9 0.000016249 0.000005794 -0.000001061 14 6 0.000063612 0.000001946 -0.000020149 15 6 -0.000099284 -0.000004762 -0.000020692 16 6 0.000018737 0.000022882 0.000005413 17 6 0.000000768 -0.000034138 -0.000013007 18 9 -0.000013585 -0.000008420 -0.000020834 19 9 -0.000006126 0.000001442 -0.000001715 20 9 -0.000013892 0.000021074 0.000011982 21 6 -0.000057920 -0.000043701 -0.000024252 22 6 -0.000046451 0.000036571 0.000056222 23 9 0.000046361 -0.000023017 -0.000010080 24 9 0.000020731 0.000027245 0.000004210 25 16 0.000030111 0.000003482 -0.000010506 26 16 -0.000009636 -0.000012314 0.000006406 27 6 -0.000003966 0.000064352 0.000009700 28 6 -0.000033405 -0.000057548 -0.000010369 29 9 0.000032885 0.000052072 0.000010662 30 6 0.000030183 -0.000017592 -0.000012913 31 9 -0.000003530 0.000005232 -0.000020770 32 6 -0.000004066 -0.000043353 -0.000059745 33 16 0.000028622 0.000020295 0.000009434 34 16 -0.000013836 0.000003952 0.000032972 35 6 -0.000021908 -0.000030661 0.000007363 36 6 0.000053925 0.000001732 0.000013911 37 9 -0.000014735 0.000003997 0.000009923 38 6 -0.000061727 -0.000024314 -0.000032355 39 6 0.000062449 0.000032057 0.000025897 40 6 0.000018686 -0.000008955 0.000007313 41 6 -0.000033817 0.000049804 0.000036879 42 9 0.000010084 0.000018669 -0.000031415 43 9 0.000026663 0.000009000 0.000006324 44 9 0.000017729 -0.000006685 0.000017213 45 6 -0.000016788 0.000062442 -0.000003252 46 6 0.000043578 -0.000081758 -0.000026016 47 9 -0.000034228 0.000007525 -0.000012725 48 9 -0.000010671 -0.000003510 -0.000010676 49 17 -0.000024847 -0.000018318 -0.000039570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099284 RMS 0.000033658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153403 RMS 0.000034435 Search for a local minimum. Step number 52 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -5.96D-07 DEPred=-3.46D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 3.68D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 -1 1 1 -1 -1 1 1 -1 -1 1 1 -1 0 -1 0 -1 ITU= 1 -1 -1 1 -1 -1 1 -1 1 1 -1 1 1 -1 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00033 0.00177 0.00316 0.00579 Eigenvalues --- 0.00664 0.00974 0.01226 0.01442 0.01606 Eigenvalues --- 0.01655 0.01788 0.01842 0.01966 0.01990 Eigenvalues --- 0.02093 0.02104 0.02134 0.02189 0.02238 Eigenvalues --- 0.02258 0.02291 0.02317 0.02331 0.02359 Eigenvalues --- 0.02371 0.02378 0.02397 0.02428 0.02440 Eigenvalues --- 0.02472 0.02477 0.02492 0.02526 0.02582 Eigenvalues --- 0.02687 0.02733 0.02853 0.03006 0.03069 Eigenvalues --- 0.03416 0.03901 0.04340 0.04781 0.07925 Eigenvalues --- 0.09147 0.09696 0.11657 0.13427 0.16229 Eigenvalues --- 0.16802 0.17921 0.19683 0.22393 0.22968 Eigenvalues --- 0.23195 0.24052 0.24472 0.24710 0.24768 Eigenvalues --- 0.24844 0.24909 0.24943 0.24974 0.24990 Eigenvalues --- 0.24991 0.24995 0.24998 0.24999 0.25002 Eigenvalues --- 0.25007 0.25014 0.25034 0.25045 0.25062 Eigenvalues --- 0.25088 0.25105 0.25171 0.25209 0.25273 Eigenvalues --- 0.25449 0.25565 0.25757 0.26162 0.26504 Eigenvalues --- 0.26707 0.27000 0.27469 0.28217 0.28476 Eigenvalues --- 0.28996 0.29091 0.29300 0.29630 0.29793 Eigenvalues --- 0.30025 0.30156 0.30538 0.31790 0.34279 Eigenvalues --- 0.40685 0.43333 0.43455 0.44132 0.44478 Eigenvalues --- 0.44766 0.45058 0.45248 0.46521 0.47123 Eigenvalues --- 0.47887 0.48052 0.48329 0.48791 0.49007 Eigenvalues --- 0.49338 0.49519 0.49888 0.50222 0.50375 Eigenvalues --- 0.50844 0.51277 0.51948 0.52555 0.53510 Eigenvalues --- 0.53990 0.54441 0.54678 0.55132 0.55176 Eigenvalues --- 0.55750 0.56449 0.56503 0.56874 0.56953 Eigenvalues --- 0.57016 0.57757 0.58356 0.59320 0.59887 Eigenvalues --- 0.62471 Eigenvalue 1 is 9.82D-07 Eigenvector: D34 D92 D91 D2 D33 1 -0.33999 -0.33724 -0.33044 0.27755 -0.27295 D85 D55 D84 D3 R10 1 0.26174 0.20219 0.19099 0.19025 -0.17391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.33962311D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.89781 0.06074 0.00000 0.00000 0.00000 En-DIIS coefs: 0.04146 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01228 -0.00006 0.00001 0.00000 0.00001 4.01230 R2 3.35925 -0.00007 -0.00000 0.00000 -0.00000 3.35925 R3 3.35900 -0.00003 -0.00001 0.00000 -0.00001 3.35899 R4 2.63365 0.00012 -0.00000 0.00000 -0.00000 2.63365 R5 2.63825 -0.00002 0.00000 0.00000 0.00000 2.63825 R6 2.52764 0.00007 -0.00000 0.00000 -0.00000 2.52764 R7 2.61838 -0.00002 0.00000 0.00000 0.00000 2.61839 R8 2.52787 0.00001 0.00001 0.00000 0.00001 2.52787 R9 2.63263 0.00007 0.00001 0.00000 0.00001 2.63264 R10 6.52013 -0.00005 -0.00004 0.00000 -0.00004 6.52008 R11 3.35648 -0.00005 0.00000 0.00000 0.00000 3.35648 R12 2.63898 -0.00003 -0.00000 0.00000 -0.00000 2.63898 R13 4.01001 -0.00004 0.00002 0.00000 0.00002 4.01004 R14 3.36109 -0.00001 -0.00000 0.00000 -0.00000 3.36109 R15 2.63744 -0.00001 -0.00000 0.00000 -0.00000 2.63744 R16 2.63622 0.00004 0.00000 0.00000 0.00000 2.63623 R17 2.52979 0.00001 0.00000 0.00000 0.00000 2.52979 R18 2.61576 -0.00002 -0.00000 0.00000 -0.00000 2.61576 R19 2.63886 0.00002 0.00000 0.00000 0.00000 2.63886 R20 2.52839 0.00003 -0.00000 0.00000 -0.00000 2.52839 R21 2.63668 0.00000 -0.00000 0.00000 -0.00000 2.63668 R22 3.35865 -0.00004 -0.00000 0.00000 -0.00000 3.35865 R23 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62037 R24 2.53057 0.00000 -0.00000 0.00000 -0.00000 2.53057 R25 2.52819 0.00001 0.00000 0.00000 0.00000 2.52819 R26 2.61353 -0.00002 -0.00000 0.00000 -0.00000 2.61353 R27 2.53126 0.00003 0.00000 0.00000 0.00000 2.53126 R28 2.53221 0.00005 0.00000 0.00000 0.00000 2.53222 R29 4.01056 0.00000 0.00003 0.00000 0.00003 4.01059 R30 3.36060 -0.00000 0.00001 0.00000 0.00001 3.36061 R31 2.63701 0.00002 0.00000 0.00000 0.00000 2.63701 R32 2.63742 0.00003 0.00000 0.00000 0.00000 2.63742 R33 2.52671 0.00006 0.00000 0.00000 0.00000 2.52671 R34 2.62066 0.00002 0.00000 0.00000 0.00000 2.62067 R35 2.52945 -0.00001 0.00000 0.00000 0.00000 2.52946 R36 2.63655 0.00000 0.00001 0.00000 0.00001 2.63656 R37 3.35874 -0.00004 -0.00001 0.00000 -0.00001 3.35873 R38 2.63887 0.00002 -0.00000 0.00000 -0.00000 2.63887 R39 4.00890 -0.00005 0.00001 0.00000 0.00001 4.00891 R40 3.36063 0.00000 0.00000 0.00000 0.00000 3.36063 R41 2.63766 0.00002 -0.00000 0.00000 -0.00000 2.63765 R42 2.63639 0.00006 0.00000 0.00000 0.00000 2.63640 R43 2.53002 0.00000 0.00000 0.00000 0.00000 2.53003 R44 2.61551 -0.00004 -0.00000 0.00000 -0.00000 2.61551 R45 2.63896 0.00000 -0.00000 0.00000 -0.00000 2.63896 R46 2.52855 0.00002 -0.00000 0.00000 -0.00000 2.52855 R47 2.63662 -0.00000 0.00000 0.00000 0.00000 2.63662 R48 2.62085 0.00003 0.00000 0.00000 0.00000 2.62085 R49 2.53011 0.00001 -0.00000 0.00000 -0.00000 2.53010 R50 2.52818 0.00002 0.00000 0.00000 0.00000 2.52818 R51 2.61580 -0.00004 0.00000 0.00000 0.00000 2.61580 R52 2.52859 0.00001 -0.00000 0.00000 -0.00000 2.52859 R53 2.52971 0.00003 -0.00000 0.00000 -0.00000 2.52971 A1 1.76959 -0.00015 -0.00002 0.00000 -0.00002 1.76957 A2 1.76686 -0.00013 -0.00003 0.00000 -0.00003 1.76683 A3 2.10332 0.00002 0.00000 0.00000 0.00000 2.10332 A4 2.12302 -0.00002 -0.00001 0.00000 -0.00001 2.12301 A5 2.05657 0.00000 0.00001 0.00000 0.00001 2.05658 A6 2.10053 0.00006 0.00002 0.00000 0.00002 2.10054 A7 2.11248 -0.00001 -0.00000 0.00000 -0.00000 2.11248 A8 2.07011 -0.00005 -0.00001 0.00000 -0.00001 2.07010 A9 2.07054 0.00001 -0.00001 0.00000 -0.00001 2.07053 A10 2.11417 -0.00003 -0.00000 0.00000 -0.00000 2.11417 A11 1.46866 -0.00002 -0.00004 0.00000 -0.00004 1.46861 A12 2.09847 0.00002 0.00001 0.00000 0.00001 2.09848 A13 1.55620 -0.00002 0.00007 0.00000 0.00007 1.55627 A14 1.68869 0.00003 -0.00000 0.00000 -0.00000 1.68868 A15 2.11314 0.00002 -0.00001 0.00000 -0.00001 2.11313 A16 2.05680 0.00002 0.00000 0.00000 0.00000 2.05680 A17 2.11111 -0.00004 0.00001 0.00000 0.00001 2.11112 A18 1.77460 0.00013 0.00003 0.00000 0.00003 1.77463 A19 1.76895 -0.00009 -0.00002 0.00000 -0.00002 1.76893 A20 2.12487 -0.00007 -0.00000 0.00000 -0.00000 2.12487 A21 2.10277 0.00007 0.00000 0.00000 0.00000 2.10277 A22 2.05536 -0.00000 -0.00000 0.00000 -0.00000 2.05536 A23 2.09603 -0.00003 -0.00000 0.00000 -0.00000 2.09603 A24 2.11551 0.00002 0.00000 0.00000 0.00000 2.11551 A25 2.07163 0.00001 -0.00000 0.00000 -0.00000 2.07163 A26 2.11313 -0.00001 -0.00000 0.00000 -0.00000 2.11313 A27 2.06961 -0.00000 -0.00000 0.00000 -0.00000 2.06961 A28 2.10043 0.00001 0.00000 0.00000 0.00000 2.10043 A29 2.05487 -0.00002 0.00000 0.00000 0.00000 2.05487 A30 2.11408 0.00008 0.00001 0.00000 0.00001 2.11408 A31 2.11337 -0.00006 -0.00001 0.00000 -0.00001 2.11337 A32 2.11478 0.00003 -0.00000 0.00000 -0.00000 2.11478 A33 2.09872 -0.00003 -0.00000 0.00000 -0.00000 2.09872 A34 2.06963 -0.00001 0.00000 0.00000 0.00000 2.06963 A35 2.11263 -0.00003 -0.00000 0.00000 -0.00000 2.11263 A36 2.10025 0.00004 -0.00000 0.00000 -0.00000 2.10024 A37 2.07031 -0.00001 0.00000 0.00000 0.00000 2.07031 A38 2.11216 0.00001 0.00000 0.00000 0.00000 2.11216 A39 2.10097 -0.00001 -0.00001 0.00000 -0.00001 2.10096 A40 2.07005 0.00000 0.00001 0.00000 0.00001 2.07006 A41 2.11412 0.00000 -0.00000 0.00000 -0.00000 2.11411 A42 2.09609 -0.00001 -0.00001 0.00000 -0.00001 2.09608 A43 2.07292 0.00000 0.00001 0.00000 0.00001 2.07293 A44 1.77085 -0.00013 0.00000 0.00000 0.00000 1.77086 A45 1.76752 0.00003 -0.00003 0.00000 -0.00003 1.76749 A46 2.10221 -0.00002 0.00002 0.00000 0.00002 2.10223 A47 2.12484 0.00004 -0.00002 0.00000 -0.00002 2.12483 A48 2.05595 -0.00002 0.00000 0.00000 0.00000 2.05595 A49 2.10046 -0.00002 -0.00000 0.00000 -0.00000 2.10046 A50 2.11196 0.00001 -0.00000 0.00000 -0.00000 2.11195 A51 2.07076 0.00001 0.00001 0.00000 0.00001 2.07077 A52 2.07016 0.00001 0.00001 0.00000 0.00001 2.07017 A53 2.11477 -0.00001 0.00000 0.00000 0.00000 2.11478 A54 2.09821 0.00000 -0.00001 0.00000 -0.00001 2.09820 A55 2.11405 -0.00001 -0.00001 0.00000 -0.00001 2.11404 A56 2.05536 -0.00000 0.00000 0.00000 0.00000 2.05536 A57 2.11269 0.00001 0.00001 0.00000 0.00001 2.11269 A58 1.77402 -0.00004 -0.00002 0.00000 -0.00002 1.77401 A59 1.77238 -0.00005 -0.00002 0.00000 -0.00002 1.77236 A60 2.12613 -0.00007 -0.00000 0.00000 -0.00000 2.12613 A61 2.10145 0.00007 0.00000 0.00000 0.00000 2.10146 A62 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A63 2.09572 -0.00002 0.00000 0.00000 0.00000 2.09572 A64 2.11538 0.00002 0.00000 0.00000 0.00000 2.11538 A65 2.07207 0.00000 -0.00000 0.00000 -0.00000 2.07207 A66 2.11360 -0.00000 -0.00000 0.00000 -0.00000 2.11360 A67 2.06923 0.00002 0.00000 0.00000 0.00000 2.06924 A68 2.10033 -0.00001 -0.00000 0.00000 -0.00000 2.10033 A69 2.11441 0.00003 -0.00001 0.00000 -0.00001 2.11440 A70 2.11343 -0.00005 0.00000 0.00000 0.00000 2.11344 A71 2.05457 0.00001 0.00000 0.00000 0.00000 2.05457 A72 2.11478 0.00001 -0.00000 0.00000 -0.00000 2.11478 A73 2.09948 -0.00003 -0.00000 0.00000 -0.00000 2.09947 A74 2.06890 0.00002 0.00000 0.00000 0.00000 2.06890 A75 2.11270 -0.00004 -0.00000 0.00000 -0.00000 2.11269 A76 2.10018 0.00004 -0.00001 0.00000 -0.00001 2.10017 A77 2.07031 -0.00000 0.00001 0.00000 0.00001 2.07032 A78 2.11298 0.00001 -0.00000 0.00000 -0.00000 2.11298 A79 2.10070 0.00000 0.00000 0.00000 0.00000 2.10071 A80 2.06948 -0.00001 -0.00000 0.00000 -0.00000 2.06948 A81 2.11525 0.00001 0.00000 0.00000 0.00000 2.11525 A82 2.09598 -0.00000 -0.00000 0.00000 -0.00000 2.09598 A83 2.07193 -0.00001 -0.00000 0.00000 -0.00000 2.07192 D1 -1.43526 0.00012 0.00002 0.00000 0.00002 -1.43524 D2 -1.61961 0.00003 0.00003 0.00000 0.00003 -1.61958 D3 1.56522 0.00002 0.00002 0.00000 0.00002 1.56525 D4 1.97193 -0.00001 -0.00007 0.00000 -0.00007 1.97185 D5 -1.19540 0.00001 -0.00002 0.00000 -0.00002 -1.19542 D6 -0.01232 -0.00002 0.00002 0.00000 0.00002 -0.01230 D7 3.11652 -0.00000 0.00008 0.00000 0.00008 3.11661 D8 -3.12914 -0.00003 -0.00003 0.00000 -0.00003 -3.12917 D9 -0.00029 -0.00001 0.00003 0.00000 0.00003 -0.00026 D10 -3.12613 -0.00001 -0.00008 0.00000 -0.00008 -3.12621 D11 0.02695 0.00000 -0.00001 0.00000 -0.00001 0.02694 D12 -0.00961 -0.00000 -0.00003 0.00000 -0.00003 -0.00964 D13 -3.13971 0.00001 0.00004 0.00000 0.00004 -3.13967 D14 -3.13752 0.00002 -0.00006 0.00000 -0.00006 -3.13759 D15 0.00762 0.00001 -0.00003 0.00000 -0.00003 0.00759 D16 -1.63947 -0.00001 0.00000 0.00000 0.00000 -1.63947 D17 -0.00846 0.00003 -0.00000 0.00000 -0.00000 -0.00846 D18 3.13669 0.00002 0.00003 0.00000 0.00003 3.13672 D19 1.48960 0.00000 0.00006 0.00000 0.00006 1.48966 D20 -3.07697 0.00001 0.00001 0.00000 0.00001 -3.07695 D21 -0.00496 0.00001 0.00002 0.00000 0.00002 -0.00494 D22 0.06823 -0.00000 0.00005 0.00000 0.00005 0.06828 D23 3.14024 -0.00000 0.00005 0.00000 0.00005 3.14030 D24 -1.55460 -0.00000 -0.00004 0.00000 -0.00004 -1.55464 D25 1.51741 -0.00000 -0.00003 0.00000 -0.00003 1.51738 D26 -1.53300 0.00004 0.00000 0.00000 0.00000 -1.53299 D27 1.68035 0.00004 -0.00000 0.00000 -0.00000 1.68035 D28 -0.00494 -0.00002 -0.00001 0.00000 -0.00001 -0.00495 D29 3.14057 0.00000 0.00001 0.00000 0.00001 3.14058 D30 3.06715 -0.00002 -0.00001 0.00000 -0.00001 3.06714 D31 -0.07052 0.00000 0.00001 0.00000 0.00001 -0.07051 D32 1.46426 0.00009 0.00007 0.00000 0.00007 1.46433 D33 1.16133 -0.00004 -0.00007 0.00000 -0.00007 1.16126 D34 -2.00166 -0.00005 -0.00005 0.00000 -0.00005 -2.00171 D35 -0.01679 -0.00000 0.00000 0.00000 0.00000 -0.01679 D36 3.13144 0.00000 0.00002 0.00000 0.00002 3.13146 D37 -3.13754 0.00000 -0.00002 0.00000 -0.00002 -3.13757 D38 0.01069 0.00001 -0.00000 0.00000 -0.00000 0.01069 D39 -3.12096 -0.00001 -0.00003 0.00000 -0.00003 -3.12098 D40 0.02377 -0.00001 0.00001 0.00000 0.00001 0.02378 D41 0.00007 -0.00001 -0.00000 0.00000 -0.00000 0.00007 D42 -3.13839 -0.00001 0.00004 0.00000 0.00004 -3.13836 D43 -0.01435 0.00000 -0.00000 0.00000 -0.00000 -0.01435 D44 3.13262 -0.00001 -0.00003 0.00000 -0.00003 3.13259 D45 3.13379 0.00001 0.00002 0.00000 0.00002 3.13381 D46 -0.00243 -0.00001 -0.00001 0.00000 -0.00001 -0.00243 D47 0.00675 -0.00001 0.00000 0.00000 0.00000 0.00676 D48 -3.09052 -0.00003 -0.00005 0.00000 -0.00005 -3.09057 D49 -3.14031 0.00001 0.00004 0.00000 0.00004 -3.14028 D50 0.04560 -0.00002 -0.00001 0.00000 -0.00001 0.04559 D51 0.00399 0.00000 -0.00001 0.00000 -0.00001 0.00399 D52 3.13513 -0.00000 -0.00002 0.00000 -0.00002 3.13511 D53 3.10128 0.00003 0.00004 0.00000 0.00004 3.10133 D54 -0.05077 0.00003 0.00003 0.00000 0.00003 -0.05074 D55 -1.62713 0.00004 0.00011 0.00000 0.00011 -1.62703 D56 1.56027 0.00001 0.00006 0.00000 0.00006 1.56032 D57 -0.00743 0.00001 0.00000 0.00000 0.00000 -0.00743 D58 3.13108 0.00001 -0.00003 0.00000 -0.00003 3.13105 D59 -3.13873 0.00001 0.00002 0.00000 0.00002 -3.13872 D60 -0.00022 0.00001 -0.00002 0.00000 -0.00002 -0.00024 D61 0.01242 0.00002 0.00002 0.00000 0.00002 0.01244 D62 -3.14052 0.00001 -0.00005 0.00000 -0.00005 -3.14056 D63 -3.13302 -0.00000 -0.00000 0.00000 -0.00000 -3.13303 D64 -0.00278 -0.00002 -0.00007 0.00000 -0.00007 -0.00285 D65 -1.44676 0.00012 0.00003 0.00000 0.00003 -1.44672 D66 1.99356 -0.00002 -0.00010 0.00000 -0.00010 1.99345 D67 -1.16909 -0.00002 -0.00008 0.00000 -0.00008 -1.16916 D68 -0.02151 -0.00002 0.00003 0.00000 0.00003 -0.02149 D69 3.11995 -0.00001 0.00001 0.00000 0.00001 3.11996 D70 3.14032 -0.00002 0.00000 0.00000 0.00000 3.14032 D71 -0.00141 -0.00001 -0.00002 0.00000 -0.00002 -0.00142 D72 -3.13169 0.00001 -0.00001 0.00000 -0.00001 -3.13171 D73 0.01794 0.00000 -0.00004 0.00000 -0.00004 0.01790 D74 -0.01061 0.00001 0.00001 0.00000 0.00001 -0.01060 D75 3.13902 -0.00000 -0.00001 0.00000 -0.00001 3.13900 D76 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D77 0.00943 -0.00000 0.00001 0.00000 0.00001 0.00944 D78 -0.00045 0.00000 -0.00002 0.00000 -0.00002 -0.00047 D79 -3.13229 0.00001 -0.00001 0.00000 -0.00001 -3.13230 D80 -3.09717 0.00002 0.00001 0.00000 0.00001 -3.09716 D81 -0.00531 0.00001 -0.00001 0.00000 -0.00001 -0.00531 D82 0.05433 0.00003 0.00003 0.00000 0.00003 0.05435 D83 -3.13700 0.00001 0.00001 0.00000 0.00001 -3.13699 D84 -1.53736 0.00005 0.00007 0.00000 0.00007 -1.53729 D85 1.65560 0.00006 0.00008 0.00000 0.00008 1.65568 D86 -0.00671 -0.00002 0.00000 0.00000 0.00000 -0.00671 D87 3.14079 0.00000 0.00001 0.00000 0.00001 3.14080 D88 3.08519 -0.00003 -0.00001 0.00000 -0.00001 3.08518 D89 -0.05050 -0.00001 -0.00000 0.00000 -0.00000 -0.05050 D90 1.46452 0.00014 0.00005 0.00000 0.00005 1.46457 D91 1.14165 0.00001 -0.00000 0.00000 -0.00000 1.14165 D92 -2.03061 0.00000 0.00003 0.00000 0.00003 -2.03058 D93 -0.02346 -0.00002 0.00000 0.00000 0.00000 -0.02346 D94 3.12437 -0.00002 0.00001 0.00000 0.00001 3.12437 D95 -3.13516 -0.00001 -0.00003 0.00000 -0.00003 -3.13519 D96 0.01266 -0.00001 -0.00002 0.00000 -0.00002 0.01264 D97 -3.11129 0.00002 0.00000 0.00000 0.00000 -3.11129 D98 0.02994 -0.00000 -0.00002 0.00000 -0.00002 0.02992 D99 0.00086 0.00001 0.00003 0.00000 0.00003 0.00089 D100 -3.14110 -0.00001 0.00001 0.00000 0.00001 -3.14109 D101 -0.01703 0.00001 -0.00001 0.00000 -0.00001 -0.01704 D102 3.13119 -0.00000 -0.00001 0.00000 -0.00001 3.13118 D103 3.13071 0.00001 -0.00000 0.00000 -0.00000 3.13071 D104 -0.00425 -0.00000 -0.00000 0.00000 -0.00000 -0.00425 D105 -3.09246 -0.00001 0.00002 0.00000 0.00002 -3.09244 D106 0.00730 0.00000 0.00003 0.00000 0.00003 0.00733 D107 0.04239 -0.00000 0.00002 0.00000 0.00002 0.04241 D108 -3.14104 0.00001 0.00003 0.00000 0.00003 -3.14101 D109 3.10599 0.00001 -0.00001 0.00000 -0.00001 3.10598 D110 -0.04360 0.00001 -0.00001 0.00000 -0.00001 -0.04360 D111 0.00620 -0.00000 -0.00002 0.00000 -0.00002 0.00619 D112 3.13980 0.00000 -0.00001 0.00000 -0.00001 3.13979 D113 -0.01035 -0.00000 -0.00001 0.00000 -0.00001 -0.01036 D114 3.13160 0.00002 0.00001 0.00000 0.00001 3.13160 D115 3.13910 -0.00001 -0.00002 0.00000 -0.00002 3.13909 D116 -0.00213 0.00001 0.00000 0.00000 0.00000 -0.00213 D117 0.01492 0.00000 -0.00001 0.00000 -0.00001 0.01491 D118 -3.13461 0.00001 0.00002 0.00000 0.00002 -3.13459 D119 -3.13248 -0.00001 -0.00001 0.00000 -0.00001 -3.13249 D120 0.00119 -0.00000 0.00001 0.00000 0.00001 0.00120 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.672488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1232 -DE/DX = -0.0001 ! ! R2 R(1,39) 1.7776 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.7775 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3937 -DE/DX = 0.0001 ! ! R5 R(3,22) 1.3961 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3376 -DE/DX = 0.0001 ! ! R7 R(4,6) 1.3856 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3377 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3931 -DE/DX = 0.0001 ! ! R10 R(6,49) 3.4503 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.7762 -DE/DX = 0.0 ! ! R12 R(8,21) 1.3965 -DE/DX = 0.0 ! ! R13 R(9,10) 2.122 -DE/DX = 0.0 ! ! R14 R(10,11) 1.7786 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3957 -DE/DX = 0.0 ! ! R16 R(11,17) 1.395 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3387 -DE/DX = 0.0 ! ! R18 R(12,14) 1.3842 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3964 -DE/DX = 0.0 ! ! R20 R(14,20) 1.338 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3953 -DE/DX = 0.0 ! ! R22 R(15,25) 1.7773 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3866 -DE/DX = 0.0 ! ! R24 R(16,19) 1.3391 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3379 -DE/DX = 0.0 ! ! R26 R(21,22) 1.383 -DE/DX = 0.0 ! ! R27 R(21,24) 1.3395 -DE/DX = 0.0 ! ! R28 R(22,23) 1.34 -DE/DX = 0.0001 ! ! R29 R(25,26) 2.1223 -DE/DX = 0.0 ! ! R30 R(26,27) 1.7784 -DE/DX = 0.0 ! ! R31 R(27,28) 1.3954 -DE/DX = 0.0 ! ! R32 R(27,46) 1.3957 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3371 -DE/DX = 0.0001 ! ! R34 R(28,30) 1.3868 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3385 -DE/DX = 0.0 ! ! R36 R(30,32) 1.3952 -DE/DX = 0.0 ! ! R37 R(32,33) 1.7774 -DE/DX = 0.0 ! ! R38 R(32,45) 1.3964 -DE/DX = 0.0 ! ! R39 R(33,34) 2.1214 -DE/DX = -0.0001 ! ! R40 R(34,35) 1.7784 -DE/DX = 0.0 ! ! R41 R(35,36) 1.3958 -DE/DX = 0.0 ! ! R42 R(35,41) 1.3951 -DE/DX = 0.0001 ! ! R43 R(36,37) 1.3388 -DE/DX = 0.0 ! ! R44 R(36,38) 1.3841 -DE/DX = 0.0 ! ! R45 R(38,39) 1.3965 -DE/DX = 0.0 ! ! R46 R(38,44) 1.3381 -DE/DX = 0.0 ! ! R47 R(39,40) 1.3952 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3869 -DE/DX = 0.0 ! ! R49 R(40,43) 1.3389 -DE/DX = 0.0 ! ! R50 R(41,42) 1.3379 -DE/DX = 0.0 ! ! R51 R(45,46) 1.3842 -DE/DX = 0.0 ! ! R52 R(45,48) 1.3381 -DE/DX = 0.0 ! ! R53 R(46,47) 1.3387 -DE/DX = 0.0 ! ! A1 A(2,1,39) 101.3901 -DE/DX = -0.0002 ! ! A2 A(1,2,3) 101.2334 -DE/DX = -0.0001 ! ! A3 A(2,3,4) 120.5114 -DE/DX = 0.0 ! ! A4 A(2,3,22) 121.64 -DE/DX = 0.0 ! ! A5 A(4,3,22) 117.8329 -DE/DX = 0.0 ! ! A6 A(3,4,5) 120.3513 -DE/DX = 0.0001 ! ! A7 A(3,4,6) 121.0361 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.6087 -DE/DX = -0.0001 ! ! A9 A(4,6,7) 118.633 -DE/DX = 0.0 ! ! A10 A(4,6,8) 121.1332 -DE/DX = 0.0 ! ! A11 A(4,6,49) 84.1479 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.2336 -DE/DX = 0.0 ! ! A13 A(7,6,49) 89.1636 -DE/DX = 0.0 ! ! A14 A(8,6,49) 96.7546 -DE/DX = 0.0 ! ! A15 A(6,8,9) 121.0738 -DE/DX = 0.0 ! ! A16 A(6,8,21) 117.8458 -DE/DX = 0.0 ! ! A17 A(9,8,21) 120.9579 -DE/DX = 0.0 ! ! A18 A(8,9,10) 101.6772 -DE/DX = 0.0001 ! ! A19 A(9,10,11) 101.3532 -DE/DX = -0.0001 ! ! A20 A(10,11,12) 121.7459 -DE/DX = -0.0001 ! ! A21 A(10,11,17) 120.4797 -DE/DX = 0.0001 ! ! A22 A(12,11,17) 117.7636 -DE/DX = 0.0 ! ! A23 A(11,12,13) 120.0936 -DE/DX = 0.0 ! ! A24 A(11,12,14) 121.2097 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.6956 -DE/DX = 0.0 ! ! A26 A(12,14,15) 121.0736 -DE/DX = 0.0 ! ! A27 A(12,14,20) 118.58 -DE/DX = 0.0 ! ! A28 A(15,14,20) 120.3457 -DE/DX = 0.0 ! ! A29 A(14,15,16) 117.7353 -DE/DX = 0.0 ! ! A30 A(14,15,25) 121.1276 -DE/DX = 0.0001 ! ! A31 A(16,15,25) 121.0873 -DE/DX = -0.0001 ! ! A32 A(15,16,17) 121.1682 -DE/DX = 0.0 ! ! A33 A(15,16,19) 120.2478 -DE/DX = 0.0 ! ! A34 A(17,16,19) 118.5813 -DE/DX = 0.0 ! ! A35 A(11,17,16) 121.0446 -DE/DX = 0.0 ! ! A36 A(11,17,18) 120.3352 -DE/DX = 0.0 ! ! A37 A(16,17,18) 118.62 -DE/DX = 0.0 ! ! A38 A(8,21,22) 121.0178 -DE/DX = 0.0 ! ! A39 A(8,21,24) 120.3767 -DE/DX = 0.0 ! ! A40 A(22,21,24) 118.6051 -DE/DX = 0.0 ! ! A41 A(3,22,21) 121.13 -DE/DX = 0.0 ! ! A42 A(3,22,23) 120.097 -DE/DX = 0.0 ! ! A43 A(21,22,23) 118.7698 -DE/DX = 0.0 ! ! A44 A(15,25,26) 101.4625 -DE/DX = -0.0001 ! ! A45 A(25,26,27) 101.2712 -DE/DX = 0.0 ! ! A46 A(26,27,28) 120.4479 -DE/DX = 0.0 ! ! A47 A(26,27,46) 121.7446 -DE/DX = 0.0 ! ! A48 A(28,27,46) 117.797 -DE/DX = 0.0 ! ! A49 A(27,28,29) 120.3477 -DE/DX = 0.0 ! ! A50 A(27,28,30) 121.0063 -DE/DX = 0.0 ! ! A51 A(29,28,30) 118.646 -DE/DX = 0.0 ! ! A52 A(28,30,31) 118.6115 -DE/DX = 0.0 ! ! A53 A(28,30,32) 121.1676 -DE/DX = 0.0 ! ! A54 A(31,30,32) 120.2185 -DE/DX = 0.0 ! ! A55 A(30,32,33) 121.126 -DE/DX = 0.0 ! ! A56 A(30,32,45) 117.7633 -DE/DX = 0.0 ! ! A57 A(33,32,45) 121.048 -DE/DX = 0.0 ! ! A58 A(32,33,34) 101.6441 -DE/DX = 0.0 ! ! A59 A(33,34,35) 101.5498 -DE/DX = 0.0 ! ! A60 A(34,35,36) 121.8185 -DE/DX = -0.0001 ! ! A61 A(34,35,41) 120.4044 -DE/DX = 0.0001 ! ! A62 A(36,35,41) 117.7547 -DE/DX = 0.0 ! ! A63 A(35,36,37) 120.0758 -DE/DX = 0.0 ! ! A64 A(35,36,38) 121.2022 -DE/DX = 0.0 ! ! A65 A(37,36,38) 118.7211 -DE/DX = 0.0 ! ! A66 A(36,38,39) 121.1006 -DE/DX = 0.0 ! ! A67 A(36,38,44) 118.5584 -DE/DX = 0.0 ! ! A68 A(39,38,44) 120.34 -DE/DX = 0.0 ! ! A69 A(1,39,38) 121.1468 -DE/DX = 0.0 ! ! A70 A(1,39,40) 121.0907 -DE/DX = 0.0 ! ! A71 A(38,39,40) 117.7182 -DE/DX = 0.0 ! ! A72 A(39,40,41) 121.1681 -DE/DX = 0.0 ! ! A73 A(39,40,43) 120.2911 -DE/DX = 0.0 ! ! A74 A(41,40,43) 118.5392 -DE/DX = 0.0 ! ! A75 A(35,41,40) 121.0486 -DE/DX = 0.0 ! ! A76 A(35,41,42) 120.3312 -DE/DX = 0.0 ! ! A77 A(40,41,42) 118.6202 -DE/DX = 0.0 ! ! A78 A(32,45,46) 121.0651 -DE/DX = 0.0 ! ! A79 A(32,45,48) 120.3614 -DE/DX = 0.0 ! ! A80 A(46,45,48) 118.5727 -DE/DX = 0.0 ! ! A81 A(27,46,45) 121.1948 -DE/DX = 0.0 ! ! A82 A(27,46,47) 120.091 -DE/DX = 0.0 ! ! A83 A(45,46,47) 118.7126 -DE/DX = 0.0 ! ! D1 D(39,1,2,3) -82.2345 -DE/DX = 0.0001 ! ! D2 D(2,1,39,38) -92.7968 -DE/DX = 0.0 ! ! D3 D(2,1,39,40) 89.6807 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 112.9831 -DE/DX = 0.0 ! ! D5 D(1,2,3,22) -68.4916 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -0.7061 -DE/DX = 0.0 ! ! D7 D(2,3,4,6) 178.5637 -DE/DX = 0.0 ! ! D8 D(22,3,4,5) -179.2864 -DE/DX = 0.0 ! ! D9 D(22,3,4,6) -0.0166 -DE/DX = 0.0 ! ! D10 D(2,3,22,21) -179.1142 -DE/DX = 0.0 ! ! D11 D(2,3,22,23) 1.5444 -DE/DX = 0.0 ! ! D12 D(4,3,22,21) -0.5508 -DE/DX = 0.0 ! ! D13 D(4,3,22,23) -179.8922 -DE/DX = 0.0 ! ! D14 D(3,4,6,7) -179.7669 -DE/DX = 0.0 ! ! D15 D(3,4,6,8) 0.4366 -DE/DX = 0.0 ! ! D16 D(3,4,6,49) -93.9346 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -0.4846 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) 179.7188 -DE/DX = 0.0 ! ! D19 D(5,4,6,49) 85.3476 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -176.2972 -DE/DX = 0.0 ! ! D21 D(4,6,8,21) -0.2841 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 3.9095 -DE/DX = 0.0 ! ! D23 D(7,6,8,21) 179.9226 -DE/DX = 0.0 ! ! D24 D(49,6,8,9) -89.0719 -DE/DX = 0.0 ! ! D25 D(49,6,8,21) 86.9411 -DE/DX = 0.0 ! ! D26 D(6,8,9,10) -87.8342 -DE/DX = 0.0 ! ! D27 D(21,8,9,10) 96.2769 -DE/DX = 0.0 ! ! D28 D(6,8,21,22) -0.283 -DE/DX = 0.0 ! ! D29 D(6,8,21,24) 179.9416 -DE/DX = 0.0 ! ! D30 D(9,8,21,22) 175.7349 -DE/DX = 0.0 ! ! D31 D(9,8,21,24) -4.0405 -DE/DX = 0.0 ! ! D32 D(8,9,10,11) 83.8959 -DE/DX = 0.0001 ! ! D33 D(9,10,11,12) 66.5394 -DE/DX = 0.0 ! ! D34 D(9,10,11,17) -114.6868 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) -0.9622 -DE/DX = 0.0 ! ! D36 D(10,11,12,14) 179.4183 -DE/DX = 0.0 ! ! D37 D(17,11,12,13) -179.768 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) 0.6125 -DE/DX = 0.0 ! ! D39 D(10,11,17,16) -178.8176 -DE/DX = 0.0 ! ! D40 D(10,11,17,18) 1.3617 -DE/DX = 0.0 ! ! D41 D(12,11,17,16) 0.004 -DE/DX = 0.0 ! ! D42 D(12,11,17,18) -179.8167 -DE/DX = 0.0 ! ! D43 D(11,12,14,15) -0.8223 -DE/DX = 0.0 ! ! D44 D(11,12,14,20) 179.4857 -DE/DX = 0.0 ! ! D45 D(13,12,14,15) 179.553 -DE/DX = 0.0 ! ! D46 D(13,12,14,20) -0.139 -DE/DX = 0.0 ! ! D47 D(12,14,15,16) 0.3868 -DE/DX = 0.0 ! ! D48 D(12,14,15,25) -177.0737 -DE/DX = 0.0 ! ! D49 D(20,14,15,16) -179.9266 -DE/DX = 0.0 ! ! D50 D(20,14,15,25) 2.6128 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) 0.2289 -DE/DX = 0.0 ! ! D52 D(14,15,16,19) 179.6295 -DE/DX = 0.0 ! ! D53 D(25,15,16,17) 177.6905 -DE/DX = 0.0 ! ! D54 D(25,15,16,19) -2.9088 -DE/DX = 0.0 ! ! D55 D(14,15,25,26) -93.2279 -DE/DX = 0.0 ! ! D56 D(16,15,25,26) 89.3967 -DE/DX = 0.0 ! ! D57 D(15,16,17,11) -0.4259 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 179.3978 -DE/DX = 0.0 ! ! D59 D(19,16,17,11) -179.8362 -DE/DX = 0.0 ! ! D60 D(19,16,17,18) -0.0125 -DE/DX = 0.0 ! ! D61 D(8,21,22,3) 0.7117 -DE/DX = 0.0 ! ! D62 D(8,21,22,23) -179.9383 -DE/DX = 0.0 ! ! D63 D(24,21,22,3) -179.509 -DE/DX = 0.0 ! ! D64 D(24,21,22,23) -0.159 -DE/DX = 0.0 ! ! D65 D(15,25,26,27) -82.8931 -DE/DX = 0.0001 ! ! D66 D(25,26,27,28) 114.2225 -DE/DX = 0.0 ! ! D67 D(25,26,27,46) -66.9837 -DE/DX = 0.0 ! ! D68 D(26,27,28,29) -1.2327 -DE/DX = 0.0 ! ! D69 D(26,27,28,30) 178.7599 -DE/DX = 0.0 ! ! D70 D(46,27,28,29) 179.9269 -DE/DX = 0.0 ! ! D71 D(46,27,28,30) -0.0806 -DE/DX = 0.0 ! ! D72 D(26,27,46,45) -179.4327 -DE/DX = 0.0 ! ! D73 D(26,27,46,47) 1.0278 -DE/DX = 0.0 ! ! D74 D(28,27,46,45) -0.6082 -DE/DX = 0.0 ! ! D75 D(28,27,46,47) 179.8523 -DE/DX = 0.0 ! ! D76 D(27,28,30,31) 179.9818 -DE/DX = 0.0 ! ! D77 D(27,28,30,32) 0.5401 -DE/DX = 0.0 ! ! D78 D(29,28,30,31) -0.0255 -DE/DX = 0.0 ! ! D79 D(29,28,30,32) -179.4672 -DE/DX = 0.0 ! ! D80 D(28,30,32,33) -177.4546 -DE/DX = 0.0 ! ! D81 D(28,30,32,45) -0.304 -DE/DX = 0.0 ! ! D82 D(31,30,32,33) 3.1127 -DE/DX = 0.0 ! ! D83 D(31,30,32,45) -179.7368 -DE/DX = 0.0 ! ! D84 D(30,32,33,34) -88.0842 -DE/DX = 0.0 ! ! D85 D(45,32,33,34) 94.8589 -DE/DX = 0.0001 ! ! D86 D(30,32,45,46) -0.3843 -DE/DX = 0.0 ! ! D87 D(30,32,45,48) 179.9539 -DE/DX = 0.0 ! ! D88 D(33,32,45,46) 176.7686 -DE/DX = 0.0 ! ! D89 D(33,32,45,48) -2.8932 -DE/DX = 0.0 ! ! D90 D(32,33,34,35) 83.911 -DE/DX = 0.0001 ! ! D91 D(33,34,35,36) 65.4118 -DE/DX = 0.0 ! ! D92 D(33,34,35,41) -116.3455 -DE/DX = 0.0 ! ! D93 D(34,35,36,37) -1.3442 -DE/DX = 0.0 ! ! D94 D(34,35,36,38) 179.013 -DE/DX = 0.0 ! ! D95 D(41,35,36,37) -179.6316 -DE/DX = 0.0 ! ! D96 D(41,35,36,38) 0.7255 -DE/DX = 0.0 ! ! D97 D(34,35,41,40) -178.2637 -DE/DX = 0.0 ! ! D98 D(34,35,41,42) 1.7156 -DE/DX = 0.0 ! ! D99 D(36,35,41,40) 0.049 -DE/DX = 0.0 ! ! D100 D(36,35,41,42) -179.9717 -DE/DX = 0.0 ! ! D101 D(35,36,38,39) -0.9758 -DE/DX = 0.0 ! ! D102 D(35,36,38,44) 179.404 -DE/DX = 0.0 ! ! D103 D(37,36,38,39) 179.3766 -DE/DX = 0.0 ! ! D104 D(37,36,38,44) -0.2436 -DE/DX = 0.0 ! ! D105 D(36,38,39,1) -177.185 -DE/DX = 0.0 ! ! D106 D(36,38,39,40) 0.4185 -DE/DX = 0.0 ! ! D107 D(44,38,39,1) 2.4285 -DE/DX = 0.0 ! ! D108 D(44,38,39,40) -179.9681 -DE/DX = 0.0 ! ! D109 D(1,39,40,41) 177.9603 -DE/DX = 0.0 ! ! D110 D(1,39,40,43) -2.4979 -DE/DX = 0.0 ! ! D111 D(38,39,40,41) 0.3555 -DE/DX = 0.0 ! ! D112 D(38,39,40,43) 179.8972 -DE/DX = 0.0 ! ! D113 D(39,40,41,35) -0.593 -DE/DX = 0.0 ! ! D114 D(39,40,41,42) 179.4273 -DE/DX = 0.0 ! ! D115 D(43,40,41,35) 179.8574 -DE/DX = 0.0 ! ! D116 D(43,40,41,42) -0.1223 -DE/DX = 0.0 ! ! D117 D(32,45,46,27) 0.8546 -DE/DX = 0.0 ! ! D118 D(32,45,46,47) -179.5997 -DE/DX = 0.0 ! ! D119 D(48,45,46,27) -179.4777 -DE/DX = 0.0 ! ! D120 D(48,45,46,47) 0.068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.508195 -2.303848 -0.555313 2 16 0 4.240106 -1.429300 1.360755 3 6 0 3.715745 0.211503 0.922182 4 6 0 2.420793 0.640462 1.207500 5 9 0 1.551633 -0.183580 1.802993 6 6 0 2.009659 1.926738 0.897144 7 9 0 0.757330 2.289224 1.196629 8 6 0 2.873376 2.830289 0.282008 9 16 0 2.377347 4.507566 -0.026998 10 16 0 1.449972 4.337887 -1.928077 11 6 0 -0.189456 3.819653 -1.472907 12 6 0 -1.055752 4.657794 -0.769377 13 9 0 -0.655008 5.880999 -0.401539 14 6 0 -2.333714 4.247380 -0.431164 15 6 0 -2.806113 2.985437 -0.797691 16 6 0 -1.943455 2.150449 -1.508607 17 6 0 -0.658944 2.557234 -1.836206 18 9 0 0.129432 1.710828 -2.508461 19 9 0 -2.342003 0.926847 -1.879013 20 9 0 -3.116477 5.089726 0.252863 21 6 0 4.170121 2.399866 -0.006730 22 6 0 4.584020 1.119699 0.313594 23 9 0 5.838724 0.754447 0.017144 24 9 0 5.042156 3.226518 -0.598694 25 16 0 -4.472099 2.486072 -0.431627 26 16 0 -4.216977 1.497904 1.429177 27 6 0 -3.697889 -0.117474 0.896602 28 6 0 -2.412763 -0.578226 1.185435 29 9 0 -1.548449 0.200008 1.845050 30 6 0 -2.004372 -1.845625 0.797984 31 9 0 -0.760875 -2.238521 1.099659 32 6 0 -2.859420 -2.697180 0.097741 33 16 0 -2.358685 -4.345462 -0.339834 34 16 0 -1.411937 -4.022891 -2.210672 35 6 0 0.223710 -3.542824 -1.703925 36 6 0 1.078263 -4.426361 -1.042621 37 9 0 0.665474 -5.665600 -0.748749 38 6 0 2.356226 -4.045567 -0.671868 39 6 0 2.842251 -2.769599 -0.964838 40 6 0 1.992390 -1.889690 -1.635802 41 6 0 0.706294 -2.266178 -1.993138 42 9 0 -0.069274 -1.377827 -2.624945 43 9 0 2.404831 -0.652932 -1.940613 44 9 0 3.126524 -4.931204 -0.029476 45 6 0 -4.143579 -2.233035 -0.194710 46 6 0 -4.555884 -0.973346 0.204358 47 9 0 -5.799934 -0.579283 -0.094108 48 9 0 -5.005929 -3.006260 -0.864723 49 17 0 2.935713 2.627688 4.146096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.123210 0.000000 3 C 3.022906 1.777508 0.000000 4 C 4.016679 2.759946 1.393669 0.000000 5 F 4.335712 2.995877 2.369663 1.337571 0.000000 6 C 5.123492 4.056208 2.419378 1.385589 2.341750 7 F 6.183412 5.097459 3.625529 2.342145 2.667087 8 C 5.452807 4.601711 2.824438 2.420064 3.625439 9 S 7.156465 6.375117 4.598740 4.059602 5.102698 10 S 7.439748 7.201508 5.503158 4.944218 5.863010 11 C 7.772205 7.429817 5.831449 4.909709 5.457911 12 C 8.914470 8.344836 6.737808 5.668630 6.070786 13 F 9.678535 8.972642 7.280035 6.285920 6.819703 14 C 9.473421 8.868528 7.397013 6.188733 6.302443 15 C 9.029639 8.590576 7.292963 6.069617 5.982991 16 C 7.897677 7.699627 6.457150 5.357607 5.350703 17 C 7.209031 7.079104 5.678826 4.735287 5.063841 18 F 6.253477 6.459789 5.184490 4.494929 4.919357 19 F 7.688613 7.705302 6.712282 5.682676 5.472716 20 F 10.651465 9.891635 8.421657 7.167192 7.211235 21 C 4.747648 4.066623 2.420385 2.762246 4.099484 22 C 3.532905 2.777088 1.396102 2.389202 3.621080 23 F 3.383959 3.021526 2.370848 3.621076 4.737963 24 F 5.556253 5.114623 3.628049 4.101410 5.438807 25 S 10.178620 9.718297 8.605072 7.321542 6.957436 26 S 9.722147 8.949607 8.052326 6.696592 6.020298 27 C 8.615572 8.059038 7.420974 6.173280 5.327607 28 C 7.342181 6.709377 6.184787 4.984873 4.031570 29 F 6.979539 6.032956 5.344489 4.044175 3.124007 30 C 6.667451 6.283593 6.080045 5.092192 4.051865 31 F 5.523250 5.072753 5.106295 4.292224 3.172563 32 C 7.406951 7.321611 7.236915 6.344451 5.355694 33 S 7.167193 7.412156 7.697878 7.077930 6.099472 34 S 6.383046 7.171290 7.351054 6.936900 6.295440 35 C 4.605560 5.476376 5.760706 5.550086 5.034519 36 C 4.062876 4.975524 5.685644 5.704220 5.130574 37 F 5.109334 5.930787 6.829093 6.831872 6.111400 38 C 2.770946 3.811222 4.744675 5.049263 4.656957 39 C 1.777640 3.026348 3.634668 4.065119 4.001759 40 C 2.769162 3.774062 3.732057 3.830087 3.863986 41 C 4.064875 4.943359 4.867730 4.651037 4.411624 42 F 5.108239 5.870196 5.425353 4.996154 4.864175 43 F 3.011431 3.856165 3.265171 3.403488 3.868180 44 F 3.014717 3.928885 5.263105 5.750794 5.327115 45 C 8.659574 8.564557 8.306154 7.301654 6.373894 46 C 9.192652 8.883388 8.386834 7.230816 6.362478 47 F 10.461565 10.180450 9.602413 8.412034 7.602704 48 F 9.545034 9.639955 9.466501 8.529296 7.621408 49 Cl 6.992566 5.091043 4.103659 3.584628 3.912676 6 7 8 9 10 6 C 0.000000 7 F 1.337689 0.000000 8 C 1.393128 2.367896 0.000000 9 S 2.765847 3.007118 1.776173 0.000000 10 S 3.756164 3.800074 3.030414 2.122008 0.000000 11 C 3.746515 3.219479 3.665994 3.025286 1.778615 12 C 4.430880 3.572474 4.459062 3.515660 2.779133 13 F 4.941985 4.177283 4.714188 3.349892 3.023650 14 C 5.100458 4.004827 5.443395 4.735520 4.070039 15 C 5.213920 4.142482 5.783288 5.457023 4.606642 16 C 4.633011 3.825154 5.183661 5.140087 4.059086 17 C 3.871714 3.357939 4.127793 4.036842 2.761646 18 F 3.896154 3.802169 4.070521 4.362628 2.997016 19 F 5.257736 4.574004 5.957623 6.206752 5.100653 20 F 6.057793 4.872360 6.401894 5.531666 5.116074 21 C 2.389233 3.620422 1.396489 2.767102 3.853143 22 C 2.760287 4.097694 2.419384 4.057469 5.020367 23 F 4.100050 5.437581 3.629402 5.105779 5.990498 24 F 3.622569 4.739350 2.374077 3.011500 3.988257 25 S 6.640156 5.480593 7.388083 7.152977 6.382751 26 S 6.264020 5.042222 7.305091 7.393485 7.172933 27 C 6.062582 5.072592 7.228316 7.691068 7.370856 28 C 5.090753 4.274563 6.354323 7.090870 6.984472 29 F 4.066971 3.178347 5.377175 6.121397 6.352091 30 C 5.509355 4.988275 6.776638 7.761642 7.589447 31 F 5.006621 4.776487 6.290403 7.525124 7.569952 32 C 6.762217 6.257208 7.965665 8.907730 8.495114 33 S 7.742934 7.489281 8.902390 10.045097 9.613996 34 S 7.534183 7.493878 8.458335 9.586230 8.841548 35 C 6.314371 6.535346 7.182008 8.500531 7.978695 36 C 6.707612 7.086348 7.591841 9.084832 8.816703 37 F 7.884123 8.189759 8.838406 10.341410 10.103267 38 C 6.184686 6.795390 6.960943 8.577435 8.525354 39 C 5.120134 5.883071 5.737102 7.352062 7.306341 40 C 4.580528 5.197245 5.170332 6.607672 6.257983 41 C 5.256714 5.561376 5.987196 7.248568 6.646124 42 F 5.258062 5.360500 5.900661 6.882814 5.955091 43 F 3.855350 4.605738 4.158414 5.503946 5.081356 44 F 7.009806 7.697466 7.771865 9.468456 9.608931 45 C 7.507209 6.812163 8.666150 9.380102 8.801669 46 C 7.210880 6.313415 8.346710 8.841019 8.296190 47 F 8.261504 7.272692 9.327001 9.630600 8.950035 48 F 8.755405 8.093608 9.872373 10.567504 9.835948 49 Cl 3.450303 3.682290 3.869898 4.610903 6.482884 11 12 13 14 15 11 C 0.000000 12 C 1.395673 0.000000 13 F 2.369328 1.338705 0.000000 14 C 2.421987 1.384202 2.342572 0.000000 15 C 2.828202 2.421021 3.628839 1.396425 0.000000 16 C 2.421576 2.760663 4.099110 2.389625 1.395273 17 C 1.395030 2.389128 3.620180 2.763258 2.423264 18 F 2.370908 3.621282 4.737594 4.100774 3.628882 19 F 3.628595 4.099475 5.438060 3.622467 2.371170 20 F 3.627508 2.340540 2.667055 1.337968 2.372346 21 C 4.813667 5.743659 5.962889 6.774461 7.045307 22 C 5.767792 6.745219 7.115393 7.628375 7.702597 23 F 6.924933 7.961691 8.284044 8.898893 8.965181 24 F 5.337212 6.265953 6.288309 7.448066 7.854492 25 S 4.604751 4.062251 5.108485 2.770360 1.777323 26 S 5.480286 4.981153 5.937227 3.816695 3.026918 27 C 5.781405 5.706098 6.850254 4.761920 3.646087 28 C 5.599216 5.751406 6.879665 5.089805 4.097220 29 F 5.094854 5.191323 6.174064 4.709460 4.040348 30 C 6.367593 6.756549 7.934756 6.224466 5.150546 31 F 6.606519 7.151182 8.257810 6.847200 5.922219 32 C 7.215591 7.622385 8.870956 6.984484 5.752979 33 S 8.523996 9.107181 10.367586 8.593363 7.358797 34 S 7.971465 8.806729 10.096184 8.509624 7.284017 35 C 7.377679 8.352278 9.553890 8.297446 7.253915 36 C 8.353982 9.335446 10.471719 9.340731 8.371566 37 F 9.551196 10.465921 11.627046 10.361620 9.321736 38 C 8.305652 9.348775 10.376769 9.530291 8.723565 39 C 7.271013 8.390399 9.347779 8.735755 8.065506 40 C 6.114212 7.274023 8.301550 7.604601 6.891656 41 C 6.173358 7.248709 8.412065 7.355804 6.430051 42 F 5.324982 6.391008 7.614274 6.448512 5.465090 43 F 5.191637 6.446025 7.377237 6.981783 6.457394 44 F 9.468724 10.487505 11.460461 10.687467 9.922678 45 C 7.341928 7.572875 8.834617 6.732555 5.420779 46 C 6.697145 6.701404 7.909867 5.709457 4.442720 47 F 7.261487 7.098607 8.264383 5.951887 4.707995 48 F 8.376240 8.622686 9.905980 7.742351 6.383112 49 Cl 6.539163 6.649436 6.645171 7.165303 7.585353 16 17 18 19 20 16 C 0.000000 17 C 1.386637 0.000000 18 F 2.343039 1.337859 0.000000 19 F 1.339119 2.343647 2.668112 0.000000 20 F 3.621893 4.100878 5.438547 4.740703 0.000000 21 C 6.300290 5.166393 4.802145 6.934189 7.771567 22 C 6.854983 5.846095 5.306297 7.267359 8.663860 23 F 8.052269 6.993185 6.315802 8.399370 9.952177 24 F 7.126333 5.872131 5.484468 7.839228 8.411896 25 S 2.768858 4.064242 5.107674 3.010551 3.014176 26 S 3.771643 4.944139 5.868697 3.845225 3.936496 27 C 3.742532 4.884413 5.439258 3.260840 5.278956 28 C 3.863131 4.694392 5.034620 3.414835 5.787105 29 F 3.899650 4.460873 4.904174 3.876425 5.376162 30 C 4.614398 5.304177 5.304154 3.868709 7.045071 31 F 5.240668 5.623963 5.422964 4.625150 7.743974 32 C 5.188338 6.015905 5.929254 4.160391 7.792692 33 S 6.613267 7.264672 6.897269 5.492412 9.484108 34 S 6.235826 6.633646 5.944748 5.047269 9.592406 35 C 6.094925 6.165005 5.315734 5.156695 9.460803 36 C 7.252748 7.240046 6.380757 6.407388 10.479983 37 F 8.274933 8.399503 7.602343 7.333674 11.444799 38 C 7.588017 7.351457 6.439547 6.946615 10.689209 39 C 6.885167 6.433723 5.460438 6.432411 9.937717 40 C 5.641788 5.181203 4.146791 5.174842 8.853238 41 C 5.173251 5.015357 4.051531 4.415942 8.588796 42 F 4.148191 4.056417 3.097231 3.321631 7.706910 43 F 5.191643 4.438782 3.329753 5.003191 8.262826 44 F 8.834156 8.583166 7.697046 8.224496 11.809903 45 C 5.077578 6.146858 6.258284 4.008417 7.407975 46 C 4.417819 5.640482 6.042877 3.585030 6.231781 47 F 4.932005 6.269164 6.799345 4.172721 6.281640 48 F 6.031997 7.126888 7.164128 4.857430 8.388327 49 Cl 7.483963 6.979575 7.280039 8.188350 7.605780 21 22 23 24 25 21 C 0.000000 22 C 1.383021 0.000000 23 F 2.343546 1.339989 0.000000 24 F 1.339485 2.341120 2.669253 0.000000 25 S 8.653088 9.188886 10.464845 9.544487 0.000000 26 S 8.556797 8.879478 10.181536 9.634932 2.122299 27 C 8.310149 8.394076 9.616687 9.476633 3.023581 28 C 7.322886 7.252450 8.439666 8.557746 4.030593 29 F 6.400821 6.387360 7.630135 7.652955 4.353973 30 C 7.536320 7.241180 8.299652 8.793799 5.134707 31 F 6.859552 6.361088 7.326964 8.150229 6.199984 32 C 8.683618 8.367793 9.358307 9.900006 5.454087 33 S 9.393387 8.859803 9.660953 10.591239 7.151559 34 S 8.790252 8.292747 8.964273 9.839091 7.409196 35 C 7.332817 6.694910 7.277156 8.382300 7.747061 36 C 7.565053 6.699883 7.115185 8.629952 8.886032 37 F 8.825241 7.907203 8.280465 9.911994 9.640798 38 C 6.728761 5.710882 5.970147 7.752599 9.452304 39 C 5.422599 4.449133 4.728851 6.397426 9.022533 40 C 5.079043 4.424151 4.951563 6.045846 7.898541 41 C 6.141326 5.641094 6.285479 7.135397 7.199857 42 F 6.252877 6.043657 6.814078 7.171638 6.255016 43 F 4.021905 3.601740 4.195848 4.879176 7.708602 44 F 7.405012 6.233412 6.299590 8.398934 10.626230 45 C 9.519281 9.363236 10.421914 10.693346 4.736457 46 C 9.357685 9.377133 10.538889 10.507432 3.518390 47 F 10.406006 10.529922 11.715356 11.501724 3.357598 48 F 10.684673 10.506146 11.512041 11.827185 5.535184 49 Cl 4.338390 4.436104 5.383749 5.225776 8.709264 26 27 28 29 30 26 S 0.000000 27 C 1.778352 0.000000 28 C 2.761325 1.395444 0.000000 29 F 2.996419 2.370747 1.337079 0.000000 30 C 4.058721 2.421617 1.386795 2.342825 0.000000 31 F 5.100402 3.628515 2.343645 2.668765 1.338529 32 C 4.605911 2.827736 2.423334 3.628420 1.395203 33 S 6.381816 4.604142 4.064657 5.107984 2.769360 34 S 7.183031 5.489354 4.939728 5.856654 3.760781 35 C 7.412487 5.820198 4.907977 5.453858 3.755580 36 C 8.321435 6.718536 5.653286 6.053227 4.421613 37 F 8.938539 7.247608 6.252838 6.784881 4.910465 38 C 8.851636 7.385277 6.181851 6.293351 5.100492 39 C 8.589272 7.298777 6.086129 5.999357 5.239372 40 C 7.708835 6.475577 5.393023 5.387088 4.679675 41 C 7.079488 5.688968 4.762460 5.088971 3.913430 42 F 6.473729 5.211202 4.544260 4.965720 3.959783 43 F 7.734980 6.751273 5.743428 5.539600 5.325739 44 F 9.868541 8.402513 7.148995 7.190171 6.044136 45 C 4.069681 2.421818 2.763859 4.100612 2.389923 46 C 2.778870 1.395663 2.389895 3.621229 2.761064 47 F 3.023385 2.369255 3.620795 4.737378 4.099480 48 F 5.115850 3.627440 4.101586 5.438492 3.622294 49 Cl 7.734277 7.880342 6.902868 5.594296 7.458205 31 32 33 34 35 31 F 0.000000 32 C 2.370253 0.000000 33 S 3.010704 1.777369 0.000000 34 S 3.816562 3.030097 2.121419 0.000000 35 C 3.245103 3.669714 3.028817 1.778369 0.000000 36 C 3.571895 4.449252 3.508998 2.779969 1.395788 37 F 4.146800 4.685396 3.324984 3.025120 2.369324 38 C 4.014977 5.441820 4.736092 4.070317 2.421883 39 C 4.186491 5.800290 5.470257 4.606621 2.828583 40 C 3.896780 5.215100 5.161608 4.058382 2.421926 41 C 3.423265 4.155942 4.055975 2.760482 1.395119 42 F 3.884814 4.115656 4.389760 2.995118 2.370935 43 F 4.666802 6.003846 6.236053 5.098752 3.628332 44 F 4.861826 6.390506 5.525118 5.116666 3.627355 45 C 3.621893 1.396432 2.769342 3.837910 4.802758 46 C 4.099308 2.420942 4.061403 5.001649 5.752241 47 F 5.437855 3.628900 5.107511 5.965969 6.903504 48 F 4.740117 2.372629 3.012784 3.970126 5.323653 49 Cl 6.828289 8.850252 9.837634 10.175498 8.924849 36 37 38 39 40 36 C 0.000000 37 F 1.338831 0.000000 38 C 1.384070 2.342874 0.000000 39 C 2.421273 3.629308 1.396476 0.000000 40 C 2.760832 4.099398 2.389425 1.395240 0.000000 41 C 2.389192 3.620255 2.763016 2.423457 1.386894 42 F 3.621347 4.737612 4.100536 3.629044 2.343259 43 F 4.099383 5.438083 3.622437 2.371445 1.338876 44 F 2.340235 2.667106 1.338050 2.372394 3.621788 45 C 5.726890 5.934345 6.764644 7.048603 6.312269 46 C 6.724722 7.084366 7.614695 7.702333 6.863364 47 F 7.937838 8.252313 8.880984 8.957846 8.050732 48 F 6.250259 6.265010 7.437653 7.852385 7.128658 49 Cl 8.951676 9.894044 8.251116 7.433780 7.397764 41 42 43 44 45 41 C 0.000000 42 F 1.337854 0.000000 43 F 2.343150 2.667391 0.000000 44 F 4.100713 5.438389 4.740981 0.000000 45 C 5.172689 4.820517 6.958920 7.756404 0.000000 46 C 5.847300 5.319608 7.290755 8.645155 1.384221 47 F 6.984477 6.315320 8.410301 9.931014 2.342761 48 F 5.869458 5.488237 7.849526 8.398799 1.338074 49 Cl 8.161521 8.421466 6.934863 8.637630 9.622141 46 47 48 49 46 C 0.000000 47 F 1.338666 0.000000 48 F 2.340559 2.667303 0.000000 49 Cl 9.199390 10.226217 10.950770 0.000000 Stoichiometry C24ClF16S8(1-) Framework group C1[X(C24ClF16S8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.134189 4.559535 -0.458614 2 16 0 -2.614295 3.620214 1.383991 3 6 0 -3.064523 1.990671 0.834975 4 6 0 -2.277637 0.889459 1.167325 5 9 0 -1.165034 1.048015 1.892633 6 6 0 -2.634118 -0.389233 0.770179 7 9 0 -1.846102 -1.412096 1.119746 8 6 0 -3.785050 -0.615415 0.018514 9 16 0 -4.292968 -2.263368 -0.406997 10 16 0 -3.234151 -2.585104 -2.217608 11 6 0 -1.648804 -3.111985 -1.607247 12 6 0 -1.488635 -4.319261 -0.925535 13 9 0 -2.546712 -5.107237 -0.698158 14 6 0 -0.247410 -4.724092 -0.465658 15 6 0 0.891036 -3.945280 -0.683364 16 6 0 0.732857 -2.742399 -1.372454 17 6 0 -0.512818 -2.331236 -1.821901 18 9 0 -0.607912 -1.162774 -2.466508 19 9 0 1.789636 -1.952754 -1.602497 20 9 0 -0.155881 -5.886444 0.190633 21 6 0 -4.572209 0.488144 -0.317224 22 6 0 -4.222511 1.763045 0.089084 23 9 0 -5.011234 2.789423 -0.257377 24 9 0 -5.689018 0.328961 -1.039457 25 16 0 2.497031 -4.499593 -0.161448 26 16 0 2.646408 -3.610229 1.759716 27 6 0 3.190859 -1.969643 1.341881 28 6 0 2.368324 -0.868597 1.583539 29 9 0 1.150800 -1.037456 2.109752 30 6 0 2.791309 0.418128 1.285838 31 9 0 1.963149 1.439288 1.536923 32 6 0 4.047010 0.653885 0.725280 33 16 0 4.614860 2.307574 0.406062 34 16 0 3.858823 2.650529 -1.546170 35 6 0 2.194847 3.171984 -1.197081 36 6 0 1.923389 4.360740 -0.517821 37 9 0 2.929333 5.131208 -0.085474 38 6 0 0.622771 4.764385 -0.270606 39 6 0 -0.463940 4.005550 -0.710352 40 6 0 -0.193236 2.822797 -1.399198 41 6 0 1.110166 2.410495 -1.632923 42 9 0 1.311101 1.261809 -2.288664 43 9 0 -1.196320 2.054558 -1.842165 44 9 0 0.423479 5.907456 0.395764 45 6 0 4.867227 -0.449262 0.479655 46 6 0 4.450551 -1.732313 0.789861 47 9 0 5.278160 -2.754861 0.541896 48 9 0 6.081433 -0.283017 -0.057477 49 17 0 -4.136526 -0.552533 3.871904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0513225 0.0488778 0.0306255 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.44016 -88.90780 -88.90736 -88.90650 -88.90628 Alpha occ. eigenvalues -- -88.90620 -88.90547 -88.90509 -88.90431 -24.73144 Alpha occ. eigenvalues -- -24.73130 -24.73100 -24.73091 -24.73090 -24.73076 Alpha occ. eigenvalues -- -24.73072 -24.73061 -24.73060 -24.72929 -24.72911 Alpha occ. eigenvalues -- -24.72885 -24.72862 -24.72798 -24.72636 -24.72526 Alpha occ. eigenvalues -- -10.30973 -10.30968 -10.30961 -10.30958 -10.30934 Alpha occ. eigenvalues -- -10.30933 -10.30899 -10.30892 -10.30868 -10.30860 Alpha occ. eigenvalues -- -10.30836 -10.30814 -10.30561 -10.30464 -10.30463 Alpha occ. eigenvalues -- -10.30385 -10.25943 -10.25940 -10.25894 -10.25806 Alpha occ. eigenvalues -- -10.25778 -10.25762 -10.25512 -10.25329 -9.35392 Alpha occ. eigenvalues -- -7.99186 -7.99144 -7.99065 -7.99043 -7.99030 Alpha occ. eigenvalues -- -7.98957 -7.98926 -7.98847 -7.11221 -7.11219 Alpha occ. eigenvalues -- -7.11204 -5.95648 -5.95605 -5.95536 -5.95513 Alpha occ. eigenvalues -- -5.95489 -5.95422 -5.95392 -5.95320 -5.95260 Alpha occ. eigenvalues -- -5.95219 -5.95140 -5.95119 -5.95105 -5.95030 Alpha occ. eigenvalues -- -5.95003 -5.94920 -5.94443 -5.94398 -5.94308 Alpha occ. eigenvalues -- -5.94287 -5.94285 -5.94211 -5.94169 -5.94092 Alpha occ. eigenvalues -- -1.28105 -1.28086 -1.28067 -1.28021 -1.27996 Alpha occ. eigenvalues -- -1.27959 -1.27765 -1.27587 -1.26650 -1.26627 Alpha occ. eigenvalues -- -1.26611 -1.26556 -1.26545 -1.26541 -1.26321 Alpha occ. eigenvalues -- -1.26148 -0.93269 -0.93076 -0.92965 -0.92627 Alpha occ. eigenvalues -- -0.87665 -0.86543 -0.86461 -0.83972 -0.83401 Alpha occ. eigenvalues -- -0.80033 -0.80020 -0.80006 -0.79936 -0.79923 Alpha occ. eigenvalues -- -0.79611 -0.75919 -0.75433 -0.71284 -0.71275 Alpha occ. eigenvalues -- -0.69782 -0.67955 -0.67938 -0.67922 -0.67604 Alpha occ. eigenvalues -- -0.67514 -0.67337 -0.65369 -0.65274 -0.64809 Alpha occ. eigenvalues -- -0.60918 -0.60790 -0.60719 -0.60491 -0.60278 Alpha occ. eigenvalues -- 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eigenvalues -- 0.10598 0.10829 0.10909 0.11221 0.11371 Alpha virt. eigenvalues -- 0.11477 0.11651 0.11717 0.11854 0.12019 Alpha virt. eigenvalues -- 0.12090 0.12281 0.12400 0.12424 0.12602 Alpha virt. eigenvalues -- 0.12922 0.12990 0.13523 0.13537 0.14053 Alpha virt. eigenvalues -- 0.14297 0.14373 0.14685 0.14719 0.14781 Alpha virt. eigenvalues -- 0.15041 0.15168 0.15347 0.15651 0.15732 Alpha virt. eigenvalues -- 0.15933 0.16103 0.16400 0.16484 0.16845 Alpha virt. eigenvalues -- 0.16956 0.17291 0.17487 0.17672 0.17828 Alpha virt. eigenvalues -- 0.17937 0.18112 0.18393 0.18408 0.18527 Alpha virt. eigenvalues -- 0.19087 0.19122 0.19404 0.19875 0.19878 Alpha virt. eigenvalues -- 0.20037 0.20237 0.20378 0.20602 0.20708 Alpha virt. eigenvalues -- 0.20858 0.20986 0.21147 0.21233 0.21369 Alpha virt. eigenvalues -- 0.21687 0.21723 0.21863 0.21979 0.22008 Alpha virt. eigenvalues -- 0.22353 0.22601 0.23081 0.23145 0.23297 Alpha virt. eigenvalues -- 0.23449 0.23504 0.23798 0.24100 0.24422 Alpha virt. eigenvalues -- 0.24549 0.24821 0.24948 0.25074 0.25135 Alpha virt. eigenvalues -- 0.25201 0.25391 0.25446 0.25594 0.25735 Alpha virt. eigenvalues -- 0.26035 0.26168 0.26346 0.26447 0.26630 Alpha virt. eigenvalues -- 0.26702 0.26852 0.27253 0.27333 0.27581 Alpha virt. eigenvalues -- 0.27709 0.28074 0.28358 0.28489 0.28655 Alpha virt. eigenvalues -- 0.28837 0.29041 0.29116 0.29530 0.29826 Alpha virt. eigenvalues -- 0.29904 0.30071 0.30147 0.30365 0.30841 Alpha virt. eigenvalues -- 0.31001 0.31331 0.31362 0.31454 0.31707 Alpha virt. eigenvalues -- 0.31822 0.31941 0.32119 0.32514 0.32678 Alpha virt. eigenvalues -- 0.32944 0.33282 0.33483 0.33547 0.33941 Alpha virt. eigenvalues -- 0.34006 0.34251 0.34527 0.34653 0.34829 Alpha virt. eigenvalues -- 0.34958 0.35155 0.35328 0.35660 0.35805 Alpha virt. eigenvalues -- 0.36196 0.36297 0.36359 0.36583 0.36651 Alpha virt. eigenvalues -- 0.37282 0.37510 0.37671 0.37983 0.38306 Alpha virt. eigenvalues -- 0.38625 0.38869 0.39027 0.39190 0.39506 Alpha virt. eigenvalues -- 0.39867 0.39981 0.40533 0.40591 0.40836 Alpha virt. eigenvalues -- 0.40937 0.41160 0.41288 0.41464 0.41696 Alpha virt. eigenvalues -- 0.41882 0.42046 0.42201 0.42509 0.42648 Alpha virt. eigenvalues -- 0.42695 0.42751 0.43264 0.43435 0.43923 Alpha virt. eigenvalues -- 0.44205 0.44380 0.44423 0.44463 0.44701 Alpha virt. eigenvalues -- 0.45215 0.45548 0.45596 0.46117 0.46508 Alpha virt. eigenvalues -- 0.46997 0.47198 0.47319 0.48239 0.48537 Alpha virt. eigenvalues -- 0.48684 0.48807 0.48991 0.49128 0.49396 Alpha virt. eigenvalues -- 0.49632 0.49785 0.50107 0.50648 0.51052 Alpha virt. eigenvalues -- 0.51460 0.51660 0.52084 0.53100 0.53778 Alpha virt. eigenvalues -- 0.53947 0.54184 0.54317 0.54566 0.54891 Alpha virt. eigenvalues -- 0.55271 0.55388 0.56175 0.56612 0.56661 Alpha virt. eigenvalues -- 0.57123 0.57197 0.57270 0.58013 0.58090 Alpha virt. eigenvalues -- 0.58383 0.58458 0.58802 0.59063 0.59114 Alpha virt. eigenvalues -- 0.59533 0.60446 0.60734 0.60897 0.61655 Alpha virt. eigenvalues -- 0.61772 0.61909 0.62599 0.62754 0.62831 Alpha virt. eigenvalues -- 0.63324 0.63426 0.63548 0.64156 0.64482 Alpha virt. eigenvalues -- 0.64930 0.65017 0.65570 0.66144 0.66249 Alpha virt. eigenvalues -- 0.66420 0.66606 0.66815 0.67198 0.67502 Alpha virt. eigenvalues -- 0.67767 0.68033 0.68829 0.69100 0.69353 Alpha virt. eigenvalues -- 0.69733 0.69750 0.69995 0.70141 0.70557 Alpha virt. eigenvalues -- 0.71350 0.71462 0.71581 0.72130 0.73344 Alpha virt. eigenvalues -- 0.73876 0.73989 0.74263 0.74740 0.75238 Alpha virt. eigenvalues -- 0.75520 0.76273 0.76610 0.76879 0.77404 Alpha virt. eigenvalues -- 0.77572 0.77779 0.78448 0.78820 0.78839 Alpha virt. eigenvalues -- 0.79338 0.79475 0.80292 0.81174 0.81381 Alpha virt. eigenvalues -- 0.81923 0.83256 0.83559 0.83634 0.83944 Alpha virt. eigenvalues -- 0.85111 0.85329 0.85394 0.85710 0.85938 Alpha virt. eigenvalues -- 0.86090 0.86405 0.87005 0.87213 0.87576 Alpha virt. eigenvalues -- 0.87997 0.88713 0.88960 0.89895 0.90188 Alpha virt. eigenvalues -- 0.90524 0.91286 0.91369 0.91552 0.92362 Alpha virt. eigenvalues -- 0.92929 0.93066 0.93243 0.94557 0.94853 Alpha virt. eigenvalues -- 0.95321 0.95491 0.95650 0.96078 0.96537 Alpha virt. eigenvalues -- 0.96722 0.97224 0.97444 0.97624 0.97857 Alpha virt. eigenvalues -- 0.97894 0.98222 0.98688 0.99037 0.99185 Alpha virt. eigenvalues -- 0.99717 0.99763 1.00046 1.00684 1.01008 Alpha virt. eigenvalues -- 1.01467 1.01937 1.01963 1.02523 1.02913 Alpha virt. eigenvalues -- 1.02960 1.03301 1.04311 1.04493 1.04998 Alpha virt. eigenvalues -- 1.05500 1.06143 1.06490 1.06648 1.07246 Alpha virt. eigenvalues -- 1.07465 1.07603 1.07831 1.08231 1.09128 Alpha virt. eigenvalues -- 1.09427 1.09656 1.10022 1.10213 1.10525 Alpha virt. eigenvalues -- 1.10822 1.11423 1.12223 1.12444 1.12717 Alpha virt. eigenvalues -- 1.13192 1.13679 1.13957 1.14359 1.14708 Alpha virt. eigenvalues -- 1.15051 1.15118 1.16082 1.16289 1.16807 Alpha virt. eigenvalues -- 1.18344 1.18691 1.19133 1.19607 1.19937 Alpha virt. eigenvalues -- 1.20114 1.22002 1.23132 1.23831 1.24149 Alpha virt. eigenvalues -- 1.24263 1.25221 1.25526 1.25601 1.25970 Alpha virt. eigenvalues -- 1.26898 1.30030 1.30205 1.30383 1.31064 Alpha virt. eigenvalues -- 1.34995 1.35773 1.36126 1.36888 1.37489 Alpha virt. eigenvalues -- 1.37800 1.38193 1.38395 1.41270 1.42267 Alpha virt. eigenvalues -- 1.42501 1.43102 1.43233 1.43477 1.43798 Alpha virt. eigenvalues -- 1.43876 1.44209 1.44347 1.44554 1.44880 Alpha virt. eigenvalues -- 1.45461 1.45848 1.46162 1.46414 1.46810 Alpha virt. eigenvalues -- 1.47534 1.48028 1.48636 1.48927 1.49656 Alpha virt. eigenvalues -- 1.49827 1.50556 1.50821 1.50927 1.52611 Alpha virt. eigenvalues -- 1.53705 1.53938 1.54180 1.54459 1.54662 Alpha virt. eigenvalues -- 1.55585 1.55929 1.55999 1.56473 1.56643 Alpha virt. eigenvalues -- 1.57134 1.57312 1.57553 1.57693 1.57777 Alpha virt. eigenvalues -- 1.58471 1.59437 1.59795 1.59900 1.60946 Alpha virt. eigenvalues -- 1.61454 1.61762 1.61916 1.62106 1.62209 Alpha virt. eigenvalues -- 1.62411 1.62560 1.62821 1.63277 1.63789 Alpha virt. eigenvalues -- 1.63943 1.65126 1.65717 1.66512 1.68542 Alpha virt. eigenvalues -- 1.69140 1.69642 1.71606 1.72416 1.72629 Alpha virt. eigenvalues -- 1.73223 1.73704 1.73943 1.74113 1.75218 Alpha virt. eigenvalues -- 1.75533 1.75857 1.76896 1.76933 1.77251 Alpha virt. eigenvalues -- 1.77389 1.77596 1.77685 1.79072 1.79234 Alpha virt. eigenvalues -- 1.79446 1.79552 1.80123 1.80337 1.81081 Alpha virt. eigenvalues -- 1.81605 1.82145 1.82449 1.82696 1.82937 Alpha virt. eigenvalues -- 1.83961 1.84089 1.84267 1.84740 1.84950 Alpha virt. eigenvalues -- 1.85296 1.85622 1.86040 1.86651 1.87367 Alpha virt. eigenvalues -- 1.88162 1.88304 1.90421 1.90519 1.90961 Alpha virt. eigenvalues -- 1.91856 1.92215 1.92802 1.93583 1.97055 Alpha virt. eigenvalues -- 1.99986 2.00823 2.01170 2.01375 2.03521 Alpha virt. eigenvalues -- 2.04468 2.04996 2.05982 2.06404 2.07385 Alpha virt. eigenvalues -- 2.07521 2.07874 2.08980 2.09451 2.09892 Alpha virt. eigenvalues -- 2.11144 2.11661 2.13682 2.14191 2.14691 Alpha virt. eigenvalues -- 2.15006 2.15148 2.15445 2.15771 2.16080 Alpha virt. eigenvalues -- 2.16493 2.17630 2.18115 2.18398 2.19695 Alpha virt. eigenvalues -- 2.20251 2.20687 2.21091 2.21438 2.22738 Alpha virt. eigenvalues -- 2.22997 2.23253 2.23585 2.23954 2.24091 Alpha virt. eigenvalues -- 2.24704 2.24753 2.24876 2.25294 2.25410 Alpha virt. eigenvalues -- 2.27458 2.27747 2.28859 2.35049 2.35663 Alpha virt. eigenvalues -- 2.35921 2.36138 2.36515 2.36744 2.37032 Alpha virt. eigenvalues -- 2.37250 2.37522 2.38410 2.39036 2.39882 Alpha virt. eigenvalues -- 2.40381 2.40763 2.42148 2.43483 2.43642 Alpha virt. eigenvalues -- 2.43827 2.44208 2.64935 2.65017 2.65509 Alpha virt. eigenvalues -- 2.71896 2.72987 2.74399 2.75759 2.78415 Alpha virt. eigenvalues -- 2.80325 2.81090 2.82295 2.84015 2.84678 Alpha virt. eigenvalues -- 2.84893 2.87564 2.88614 2.89387 2.90596 Alpha virt. eigenvalues -- 2.91076 2.91878 2.94307 2.94399 2.94519 Alpha virt. eigenvalues -- 2.94939 3.06920 3.07102 3.07360 3.07609 Alpha virt. eigenvalues -- 3.08119 3.08969 3.09137 3.09361 3.10182 Alpha virt. eigenvalues -- 3.10396 3.10539 3.10740 3.12097 3.12408 Alpha virt. eigenvalues -- 3.12963 3.13971 3.16013 3.17642 3.17910 Alpha virt. eigenvalues -- 3.18780 3.19202 3.19524 3.20143 3.20406 Alpha virt. eigenvalues -- 3.20637 3.20885 3.21064 3.21738 3.41896 Alpha virt. eigenvalues -- 3.42278 3.42749 3.44370 3.45383 3.45970 Alpha virt. eigenvalues -- 3.46884 3.47152 3.68416 3.68626 3.68938 Alpha virt. eigenvalues -- 3.69656 3.71572 3.72159 3.72248 3.72900 Alpha virt. eigenvalues -- 3.75063 3.75090 3.75210 3.75358 3.75867 Alpha virt. eigenvalues -- 3.75959 3.76098 3.76137 3.76373 3.76393 Alpha virt. eigenvalues -- 3.76479 3.76623 3.77081 3.77195 3.77326 Alpha virt. eigenvalues -- 3.77555 3.78521 3.79148 3.79288 3.79316 Alpha virt. eigenvalues -- 3.79386 3.79488 3.79631 3.79790 3.82827 Alpha virt. eigenvalues -- 3.82859 3.83065 3.83608 3.92846 3.92863 Alpha virt. eigenvalues -- 3.92865 3.93123 3.93704 3.93827 3.93872 Alpha virt. eigenvalues -- 3.94201 3.94633 3.94846 3.95062 3.95774 Alpha virt. eigenvalues -- 3.96964 3.97198 3.97250 3.97531 3.97773 Alpha virt. eigenvalues -- 3.98300 3.98335 3.98403 3.98619 3.98689 Alpha virt. eigenvalues -- 3.99267 3.99663 3.99700 3.99771 4.00000 Alpha virt. eigenvalues -- 4.00136 4.04528 4.04605 4.04613 4.04937 Alpha virt. eigenvalues -- 4.15913 4.16026 4.16085 4.16268 4.16707 Alpha virt. eigenvalues -- 4.16903 4.16908 4.17308 4.74409 4.74819 Alpha virt. eigenvalues -- 4.74943 4.75282 4.80722 4.81879 4.82752 Alpha virt. eigenvalues -- 4.83735 4.84338 4.84678 4.84794 4.85417 Alpha virt. eigenvalues -- 4.92139 4.92357 4.92409 4.92631 4.94113 Alpha virt. eigenvalues -- 4.94345 4.94417 4.95174 6.30323 6.30406 Alpha virt. eigenvalues -- 6.30481 6.31242 6.33763 6.34360 6.34617 Alpha virt. eigenvalues -- 6.34771 6.35694 6.36150 6.36883 6.38785 Alpha virt. eigenvalues -- 6.39273 6.39468 6.39824 6.40196 6.41011 Alpha virt. eigenvalues -- 6.41475 6.43036 6.45099 6.46716 6.47460 Alpha virt. eigenvalues -- 6.49159 6.49778 6.50206 6.50477 6.50867 Alpha virt. eigenvalues -- 6.51174 6.53537 6.54141 6.55530 6.56645 Alpha virt. eigenvalues -- 6.57616 6.57903 6.58830 6.59511 6.75782 Alpha virt. eigenvalues -- 6.76197 6.76775 6.78426 6.82618 6.83203 Alpha virt. eigenvalues -- 6.83263 6.83914 6.88520 6.89164 6.90308 Alpha virt. eigenvalues -- 6.92341 7.89324 7.90696 7.90847 7.93201 Alpha virt. eigenvalues -- 7.97920 8.00968 8.01260 8.04075 9.82237 Alpha virt. eigenvalues -- 17.35476 17.35871 17.36192 17.36977 17.37269 Alpha virt. eigenvalues -- 17.37493 17.37857 17.38192 17.40471 17.40870 Alpha virt. eigenvalues -- 17.41066 17.41400 17.44257 17.44884 17.45149 Alpha virt. eigenvalues -- 17.45723 17.49461 17.49759 17.50166 17.51667 Alpha virt. eigenvalues -- 17.53700 17.55180 17.55279 17.56667 23.37281 Alpha virt. eigenvalues -- 23.38060 23.38232 23.39446 23.78559 23.79762 Alpha virt. eigenvalues -- 23.80183 23.81123 23.87619 23.87998 23.88279 Alpha virt. eigenvalues -- 23.88948 23.96589 23.96844 23.96970 23.97236 Alpha virt. eigenvalues -- 23.97376 23.97857 23.98024 23.98805 24.06973 Alpha virt. eigenvalues -- 24.07210 24.07280 24.07994 25.96919 25.99800 Alpha virt. eigenvalues -- 26.07078 66.76531 66.76644 66.76810 66.77287 Alpha virt. eigenvalues -- 66.78464 66.78958 66.80083 66.80315 66.80757 Alpha virt. eigenvalues -- 66.80927 66.81082 66.81415 66.83172 66.84280 Alpha virt. eigenvalues -- 66.84443 66.84732 189.06578 189.08195 189.08362 Alpha virt. eigenvalues -- 189.11445 189.16434 189.20180 189.20504 189.23741 Alpha virt. eigenvalues -- 215.80780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.975146 1.878103 1.633670 0.936228 -0.012116 -0.621118 2 S 1.878103 22.936188 1.573353 -0.785317 -0.074967 -2.960808 3 C 1.633670 1.573353 43.988676 -0.156586 -0.231246 -19.053489 4 C 0.936228 -0.785317 -0.156586 40.242239 0.590509 -4.926489 5 F -0.012116 -0.074967 -0.231246 0.590509 8.942519 -0.246669 6 C -0.621118 -2.960808 -19.053489 -4.926489 -0.246669 42.554416 7 F 0.001723 0.005564 0.001492 -0.406755 -0.000795 0.493903 8 C -0.565830 -1.445015 -5.619091 -16.049622 0.055129 -6.026592 9 S -0.056987 -0.405482 -2.303700 -0.494255 0.008605 3.609702 10 S -0.002479 -0.005310 -0.065188 0.095219 0.001843 1.472700 11 C 0.087511 0.077902 0.346695 1.230611 0.003086 1.524228 12 C 0.019670 0.053213 0.353572 -0.477946 0.003689 -3.266338 13 F -0.000001 0.000004 0.000092 -0.007495 0.000001 -0.008558 14 C -0.005884 -0.008959 0.065460 0.082671 -0.000059 -0.187997 15 C -0.012020 -0.010267 0.049018 0.185775 -0.001240 -0.423946 16 C -0.037816 -0.029587 -0.312233 -0.554780 -0.007653 -0.064138 17 C -0.044793 -0.063003 -0.280709 -0.045728 0.001366 1.328165 18 F -0.000338 0.000045 -0.012503 -0.050943 -0.000259 0.041493 19 F -0.000051 0.000166 0.001036 -0.002931 0.000058 0.006956 20 F 0.000001 0.000001 -0.000089 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9.008243 -0.001501 -0.125282 -0.059653 -0.107262 0.061554 32 C -0.001501 36.679481 -3.244225 -1.765066 -4.095990 4.730058 33 S -0.125282 -3.244225 22.092695 1.511313 1.945900 -3.676062 34 S -0.059653 -1.765066 1.511313 21.483904 0.174944 -1.316916 35 C -0.107262 -4.095990 1.945900 0.174944 40.530363 -9.228944 36 C 0.061554 4.730058 -3.676062 -1.316916 -9.228944 39.085904 37 F -0.000957 0.008896 0.019016 0.014916 -0.221427 0.650281 38 C 0.039784 0.065020 -0.230411 -0.754331 -6.365837 -8.642427 39 C 0.064842 0.454681 -0.514291 -1.417309 -9.086190 -2.821720 40 C -0.000412 1.464832 -0.683561 -1.966148 -13.876024 6.175810 41 C -0.022102 -1.767401 1.718729 0.338212 4.379574 -15.732040 42 F -0.002477 0.024395 -0.012143 -0.067197 -0.254108 0.019190 43 F -0.000008 -0.005228 0.001704 0.008823 0.011962 -0.013436 44 F -0.000254 0.001885 -0.000569 -0.006688 -0.068642 -0.281613 45 C 0.091162 1.486302 -2.571722 -1.028127 0.239676 1.964714 46 C 0.000693 -2.488758 -0.619432 0.097975 -0.647322 -0.168575 47 F 0.000212 -0.075573 -0.010170 0.000326 0.001264 0.000281 48 F -0.000468 -0.150666 0.018626 -0.008307 0.003504 -0.012123 49 Cl 0.000062 -0.001223 -0.000023 -0.000005 0.000202 -0.000251 37 38 39 40 41 42 1 S -0.011717 -2.743184 -3.096850 3.885040 -0.942193 0.007042 2 S -0.000500 -2.056648 -1.934914 2.802362 -0.296183 0.002546 3 C 0.001361 0.113341 -4.632355 2.337910 1.230342 0.007520 4 C -0.000847 -0.424687 -0.282553 0.113184 -0.132661 0.002906 5 F -0.000000 -0.018696 0.030753 0.037421 -0.037763 -0.000353 6 C 0.000172 0.135048 1.581034 -0.801537 -0.414646 -0.014167 7 F -0.000000 -0.001850 -0.003570 0.013545 -0.009577 0.000098 8 C 0.000061 0.089397 0.410002 -0.520418 0.226729 0.000225 9 S 0.000002 0.038274 0.177648 -0.143759 -0.012677 -0.000355 10 S 0.000001 0.013086 0.037660 0.009290 -0.017216 -0.000304 11 C -0.000002 -0.130275 -0.526017 -0.101484 0.025913 0.010332 12 C 0.000000 -0.031493 -0.194256 -0.226725 0.261019 -0.000483 13 F 0.000000 0.000001 0.000010 0.000018 -0.000048 0.000000 14 C 0.000001 0.012594 0.072469 0.139614 -0.096834 0.001632 15 C 0.000014 0.076041 0.287875 0.449283 -0.218037 0.015299 16 C 0.000013 0.155716 0.486030 -0.390337 0.240537 -0.011318 17 C -0.000044 -0.110696 -0.253268 0.212943 -0.169630 -0.016170 18 F 0.000000 0.001429 0.015480 -0.005194 -0.020973 0.008625 19 F -0.000000 0.000448 0.003614 0.019780 -0.016833 0.005910 20 F 0.000000 -0.000000 -0.000002 -0.000042 0.000020 -0.000000 21 C 0.000006 -0.251098 -0.199903 0.184672 0.123165 0.001397 22 C 0.000305 1.910793 4.128771 -3.494253 -0.291514 0.001424 23 F 0.000000 -0.017174 -0.001611 0.013971 -0.005884 0.000000 24 F -0.000000 0.000160 0.003012 -0.002070 -0.000732 -0.000002 25 S -0.000002 -0.005942 -0.011079 -0.033843 -0.041898 -0.000541 26 S -0.000007 -0.004263 0.000838 -0.010746 -0.055163 -0.000411 27 C -0.000377 0.116286 0.103762 -0.204630 -0.048436 -0.010979 28 C -0.008229 0.232666 0.243918 -0.770193 0.207902 -0.040027 29 F 0.000001 -0.000335 -0.001559 -0.005323 -0.000923 -0.000229 30 C -0.000739 -0.209686 -0.540512 -0.163495 1.540831 0.040766 31 F -0.000957 0.039784 0.064842 -0.000412 -0.022102 -0.002477 32 C 0.008896 0.065020 0.454681 1.464832 -1.767401 0.024395 33 S 0.019016 -0.230411 -0.514291 -0.683561 1.718729 -0.012143 34 S 0.014916 -0.754331 -1.417309 -1.966148 0.338212 -0.067197 35 C -0.221427 -6.365837 -9.086190 -13.876024 4.379574 -0.254108 36 C 0.650281 -8.642427 -2.821720 6.175810 -15.732040 0.019190 37 F 9.047201 -0.211361 -0.069093 -0.043834 -0.018187 -0.000116 38 C -0.211361 36.246629 2.009362 -15.041123 1.904907 0.013900 39 C -0.069093 2.009362 37.021013 -4.365625 -13.336822 0.036588 40 C -0.043834 -15.041123 -4.365625 40.724716 -9.215794 -0.248059 41 C -0.018187 1.904907 -13.336822 -9.215794 38.586651 0.606502 42 F -0.000116 0.013900 0.036588 -0.248059 0.606502 8.954664 43 F 0.000234 0.146725 0.064073 0.315661 -0.350620 0.004795 44 F 0.008573 0.486354 -0.134078 0.076854 -0.027610 0.000171 45 C -0.012349 -0.170003 0.009137 0.067008 -1.277576 -0.009266 46 C 0.000665 0.015949 0.032037 0.232689 0.361152 0.013473 47 F 0.000000 0.000009 0.000031 -0.000042 -0.001025 -0.000002 48 F 0.000008 -0.000700 -0.000210 -0.000143 0.005865 -0.000015 49 Cl 0.000000 0.001667 0.004936 -0.006132 -0.000123 0.000002 43 44 45 46 47 48 1 S -0.136891 0.017504 0.021514 -0.003478 0.000001 -0.000006 2 S -0.074281 -0.001292 0.011877 -0.003192 0.000000 -0.000002 3 C -0.119617 0.003795 -0.075579 0.098495 -0.000003 0.000026 4 C -0.008781 0.002226 -0.155438 0.227944 -0.000065 -0.000003 5 F -0.003164 -0.000025 0.001364 0.000168 0.000000 0.000000 6 C 0.021562 -0.000970 0.168293 -0.249329 0.000042 -0.000017 7 F 0.000036 0.000000 -0.000031 0.001262 -0.000000 0.000000 8 C 0.071857 -0.000354 0.041044 -0.075664 0.000003 0.000006 9 S 0.007234 -0.000014 -0.004481 0.011878 -0.000001 0.000001 10 S -0.005780 -0.000003 -0.001034 0.034171 0.000002 -0.000002 11 C -0.010505 0.000038 0.099636 0.121677 -0.000177 -0.000119 12 C -0.000771 0.000003 0.016407 -0.270188 0.000778 -0.000020 13 F -0.000000 0.000000 0.000010 0.000309 0.000000 -0.000000 14 C 0.000681 -0.000000 -0.098536 1.806087 -0.013960 0.000001 15 C 0.003991 -0.000003 0.262501 3.827748 0.007551 0.001458 16 C 0.021295 -0.000048 -0.238170 -3.178915 0.004930 -0.001137 17 C -0.015465 0.000024 0.052337 -0.290873 -0.007297 -0.000110 18 F 0.005756 -0.000000 0.001498 0.001408 0.000001 -0.000002 19 F -0.000107 0.000000 0.029049 0.059465 -0.000991 -0.000232 20 F -0.000000 0.000000 -0.000643 -0.012337 0.000009 0.000000 21 C 0.016092 -0.000425 0.002089 -0.008458 0.000000 0.000000 22 C 0.074758 -0.012276 -0.009206 0.008858 0.000001 0.000001 23 F -0.001219 0.000010 0.000000 0.000000 0.000000 0.000000 24 F -0.000208 0.000000 -0.000000 0.000001 0.000000 0.000000 25 S -0.000014 0.000001 -0.248284 -2.969462 0.013590 -0.000001 26 S 0.000078 -0.000001 -0.795587 -1.378297 0.014186 -0.006365 27 C 0.000732 -0.000143 -6.340436 -8.315649 -0.197106 -0.063427 28 C -0.002205 -0.000578 1.042975 -13.142467 -0.016560 -0.021872 29 F 0.000077 -0.000001 0.009272 0.055403 -0.000133 0.000171 30 C 0.006255 -0.000657 -12.053816 4.774794 -0.046389 0.055324 31 F -0.000008 -0.000254 0.091162 0.000693 0.000212 -0.000468 32 C -0.005228 0.001885 1.486302 -2.488758 -0.075573 -0.150666 33 S 0.001704 -0.000569 -2.571722 -0.619432 -0.010170 0.018626 34 S 0.008823 -0.006688 -1.028127 0.097975 0.000326 -0.008307 35 C 0.011962 -0.068642 0.239676 -0.647322 0.001264 0.003504 36 C -0.013436 -0.281613 1.964714 -0.168575 0.000281 -0.012123 37 F 0.000234 0.008573 -0.012349 0.000665 0.000000 0.000008 38 C 0.146725 0.486354 -0.170003 0.015949 0.000009 -0.000700 39 C 0.064073 -0.134078 0.009137 0.032037 0.000031 -0.000210 40 C 0.315661 0.076854 0.067008 0.232689 -0.000042 -0.000143 41 C -0.350620 -0.027610 -1.277576 0.361152 -0.001025 0.005865 42 F 0.004795 0.000171 -0.009266 0.013473 -0.000002 -0.000015 43 F 9.009597 -0.000534 -0.001408 0.000376 -0.000000 -0.000000 44 F -0.000534 9.070533 0.000010 -0.000004 -0.000000 0.000000 45 C -0.001408 0.000010 32.881727 -7.382614 -0.225539 0.524517 46 C 0.000376 -0.000004 -7.382614 35.560834 0.642678 -0.289075 47 F -0.000000 -0.000000 -0.225539 0.642678 9.051778 0.008596 48 F -0.000000 0.000000 0.524517 -0.289075 0.008596 9.069438 49 Cl -0.000058 -0.000001 -0.000084 -0.000217 0.000000 -0.000000 49 1 S -0.000612 2 S -0.027550 3 C 0.013817 4 C -0.016554 5 F -0.001476 6 C -0.066999 7 F -0.007755 8 C -0.093711 9 S 0.041263 10 S 0.001086 11 C 0.004648 12 C -0.004943 13 F -0.000018 14 C -0.002070 15 C -0.001771 16 C 0.000979 17 C 0.001490 18 F -0.000018 19 F -0.000002 20 F 0.000011 21 C 0.018133 22 C 0.070178 23 F -0.001099 24 F -0.000565 25 S -0.000090 26 S 0.000781 27 C 0.001657 28 C 0.013658 29 F -0.000287 30 C -0.011521 31 F 0.000062 32 C -0.001223 33 S -0.000023 34 S -0.000005 35 C 0.000202 36 C -0.000251 37 F 0.000000 38 C 0.001667 39 C 0.004936 40 C -0.006132 41 C -0.000123 42 F 0.000002 43 F -0.000058 44 F -0.000001 45 C -0.000084 46 C -0.000217 47 F 0.000000 48 F -0.000000 49 Cl 18.112576 Mulliken charges: 1 1 S -0.153266 2 S -0.275776 3 C 1.561428 4 C -0.951664 5 F -0.082482 6 C -0.841277 7 F -0.029761 8 C 2.122155 9 S -0.171196 10 S -0.215973 11 C 1.580937 12 C -0.415762 13 F -0.149403 14 C -0.304311 15 C 2.160962 16 C -1.048064 17 C -1.157190 18 F -0.087594 19 F -0.045198 20 F -0.132023 21 C -0.429420 22 C -0.593778 23 F -0.147414 24 F -0.130691 25 S -0.173409 26 S -0.259734 27 C 1.546317 28 C -1.047471 29 F -0.085605 30 C -0.970076 31 F -0.038179 32 C 2.146464 33 S -0.172558 34 S -0.264500 35 C 1.594418 36 C -0.383483 37 F -0.151938 38 C -0.403364 39 C 2.144211 40 C -0.955658 41 C -1.178925 42 F -0.090678 43 F -0.044051 44 F -0.131198 45 C -0.324194 46 C -0.493880 47 F -0.151234 48 F -0.132520 49 Cl -1.041992 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.153266 2 S -0.275776 3 C 1.561428 4 C -0.951664 5 F -0.082482 6 C -0.841277 7 F -0.029761 8 C 2.122155 9 S -0.171196 10 S -0.215973 11 C 1.580937 12 C -0.415762 13 F -0.149403 14 C -0.304311 15 C 2.160962 16 C -1.048064 17 C -1.157190 18 F -0.087594 19 F -0.045198 20 F -0.132023 21 C -0.429420 22 C -0.593778 23 F -0.147414 24 F -0.130691 25 S -0.173409 26 S -0.259734 27 C 1.546317 28 C -1.047471 29 F -0.085605 30 C -0.970076 31 F -0.038179 32 C 2.146464 33 S -0.172558 34 S -0.264500 35 C 1.594418 36 C -0.383483 37 F -0.151938 38 C -0.403364 39 C 2.144211 40 C -0.955658 41 C -1.178925 42 F -0.090678 43 F -0.044051 44 F -0.131198 45 C -0.324194 46 C -0.493880 47 F -0.151234 48 F -0.132520 49 Cl -1.041992 Electronic spatial extent (au): = 32996.6453 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 19.7852 Y= 2.4696 Z= -18.2132 Tot= 27.0051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -439.9743 YY= -359.1844 ZZ= -404.4349 XY= -10.4165 XZ= 74.1041 YZ= 9.7886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7764 YY= 42.0135 ZZ= -3.2371 XY= -10.4165 XZ= 74.1041 YZ= 9.7886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 369.9054 YYY= 5.8775 ZZZ= -328.3729 XYY= 28.3939 XXY= 46.6533 XXZ= -266.3725 XZZ= 330.7126 YZZ= 39.4625 YYZ= -85.1885 XYZ= -52.6549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22229.1872 YYYY= -19277.6643 ZZZZ= -5750.4593 XXXY= -14.4301 XXXZ= 1433.1783 YYYX= -201.3397 YYYZ= -12.1793 ZZZX= 1390.8454 ZZZY= 189.9495 XXYY= -6692.6205 XXZZ= -5229.5670 YYZZ= -3710.0450 XXYZ= 194.6599 YYXZ= 32.6849 ZZXY= -176.0847 N-N= 9.780542770722D+03 E-N=-3.420098182731D+04 KE= 6.145583121769D+03 1\1\GINC-C82GPGPU31\FOpt\RB3LYP\6-311+G(d,p)\C24Cl1F16S8(1-)\EDUMONT\0 3-Sep-2018\0\\# b3lyp empiricaldisp=gd3bj opt scrf 6-311+G**\\Title: H 2\\-1,1\S,4.5081945505,-2.3038479398,-0.5553125224\S,4.2401062681,-1.4 29300176,1.3607547077\C,3.7157454884,0.2115032785,0.922182272\C,2.4207 931878,0.6404619863,1.2074996943\F,1.5516330806,-0.1835800635,1.802993 0215\C,2.0096585182,1.926737936,0.897144309\F,0.7573304692,2.289223678 6,1.1966291489\C,2.8733759534,2.8302889935,0.28200812\S,2.3773470359,4 .5075664005,-0.0269979324\S,1.4499717014,4.3378866484,-1.9280773685\C, -0.1894562727,3.8196534702,-1.4729068215\C,-1.0557519919,4.6577938294, -0.7693766562\F,-0.6550082727,5.8809994297,-0.4015391382\C,-2.33371425 34,4.247379628,-0.4311638764\C,-2.8061130448,2.9854368231,-0.797690840 7\C,-1.9434545538,2.1504485352,-1.5086070203\C,-0.6589439972,2.5572340 007,-1.8362064209\F,0.1294321286,1.71082811,-2.5084611691\F,-2.3420025 724,0.9268473892,-1.8790131489\F,-3.1164768948,5.0897260623,0.25286341 86\C,4.1701209991,2.399865635,-0.0067299165\C,4.5840204802,1.119698803 6,0.3135935935\F,5.8387235797,0.7544466571,0.017143579\F,5.0421562932, 3.2265177847,-0.5986941174\S,-4.4720990889,2.4860716441,-0.4316268414\ S,-4.2169769964,1.4979042803,1.4291768765\C,-3.6978885596,-0.117473983 9,0.8966024039\C,-2.4127630893,-0.578226266,1.1854354301\F,-1.54844891 58,0.2000077338,1.8450504741\C,-2.0043717479,-1.8456247764,0.797983631 6\F,-0.7608747838,-2.2385213106,1.099658943\C,-2.8594196365,-2.6971798 122,0.0977409832\S,-2.3586851294,-4.3454618033,-0.3398341989\S,-1.4119 36875,-4.0228905758,-2.2106723901\C,0.2237096024,-3.5428243111,-1.7039 251832\C,1.0782632842,-4.4263614806,-1.042620747\F,0.66547412,-5.66560 02065,-0.7487485287\C,2.3562259715,-4.045567134,-0.6718681823\C,2.8422 506636,-2.7695988736,-0.9648384625\C,1.9923899787,-1.8896901717,-1.635 8021476\C,0.7062938878,-2.2661779005,-1.9931384203\F,-0.0692737669,-1. 3778265646,-2.6249447924\F,2.4048309429,-0.6529317099,-1.9406125117\F, 3.1265235352,-4.9312042915,-0.0294762438\C,-4.1435786826,-2.2330351504 ,-0.194710138\C,-4.5558838608,-0.9733460763,0.2043575938\F,-5.79993367 19,-0.5792833875,-0.0941084303\F,-5.0059290921,-3.0062604728,-0.864722 8769\Cl,2.9357130301,2.6276877003,4.1460958438\\Version=ES64L-G16RevB. 01\State=1-A\HF=-6158.9172875\RMSD=2.678e-09\RMSF=3.366e-05\Dipole=-5. 3298693,-4.5422315,-7.9901916\Quadrupole=3.639384,11.3619921,-15.00137 6,-24.4381628,-43.0158416,-37.7276716\PG=C01 [X(C24Cl1F16S8)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 14 days 8 hours 22 minutes 58.1 seconds. Elapsed time: 1 days 19 hours 10 minutes 32.6 seconds. File lengths (MBytes): RWF= 1544 Int= 0 D2E= 0 Chk= 123 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 3 10:05:39 2018.