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/3616648/Gau-31404.inp" -scrdir="/scratch/edumont/3616648/" Entering Link 1 = /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe PID= 31407. 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 24-Sep-2018 ****************************************** %mem=2000Mb ---------------- #p hf/sto-3g opt ---------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=9,25=1,30=1,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/6=3,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Sep 24 18:49:04 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l101.exe) --------- Title: H2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2391 -0.42572 -4.52301 C 0.7517 1.25515 -3.53844 C -1.58975 0.61093 -3.6425 C 0.09248 -0.65248 -4.85948 C 1.10248 0.216 -4.41467 C -0.58601 1.48738 -3.20808 S -3.28336 0.88069 -3.21052 S 2.78701 -0.0698 -4.86147 C 3.20919 -0.8227 -2.0815 C 3.35808 0.57765 0.37166 C 4.41988 -0.26283 -1.64757 C 2.08039 -0.7114 -1.25218 C 2.14106 0.04208 -0.07833 C 4.48202 0.472 -0.46252 C -3.56381 -0.30094 -0.48147 C -3.42218 0.49027 2.23411 C -4.65673 -0.4865 0.37935 C -2.37673 0.2224 0.0557 C -2.32973 0.68386 1.37211 C -4.60136 -0.05565 1.70643 S 3.4546 1.49999 1.88067 S 3.53734 -0.05943 3.27391 C 1.81972 -0.23107 3.66727 C -0.90536 -0.54404 4.35207 C 1.04081 -1.23265 3.06963 C 1.23471 0.56837 4.66337 C -0.11922 0.44126 4.96933 C -0.32269 -1.33608 3.35046 S 3.13339 -1.7177 -3.60256 S -3.35461 1.0336 3.91494 S -2.61152 -0.72615 4.77745 S -3.67117 -0.88165 -2.14912 F 1.94718 1.50405 5.28504 F -0.65105 1.23757 5.89271 F 5.64598 1.00037 -0.0995 F -1.20702 1.23816 1.82482 F -1.30624 0.36187 -0.72193 F -0.87739 2.50583 -2.40373 F 1.6802 2.07309 -3.04135 F -5.78698 -1.02097 -0.07467 F -5.66757 -0.22991 2.48112 F -1.0483 -2.23514 2.68766 F 1.56728 -2.03443 2.14542 F 1.04366 0.17778 0.66131 F 0.91885 -1.25335 -1.6125 F 5.51002 -0.36101 -2.40137 F -2.17075 -1.25428 -4.99176 F 0.39058 -1.67449 -5.65631 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 48 NQM= 48 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 32 32 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 16.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 32 32 12 12 12 12 12 12 32 32 AtmWgt= 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 16.0000000 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 16.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 32 32 19 19 19 19 19 19 19 19 AtmWgt= 31.9720718 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 AtZNuc= 16.0000000 16.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 Atom 41 42 43 44 45 46 47 48 IAtWgt= 19 19 19 19 19 19 19 19 AtmWgt= 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 AtZNuc= 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 Leave Link 101 at Mon Sep 24 18:49:05 2018, MaxMem= 262144000 cpu: 0.3 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4046 estimate D2E/DX2 ! ! R2 R(1,4) 1.392 estimate D2E/DX2 ! ! R3 R(1,47) 1.332 estimate D2E/DX2 ! ! R4 R(2,5) 1.4038 estimate D2E/DX2 ! ! R5 R(2,6) 1.3973 estimate D2E/DX2 ! ! R6 R(2,39) 1.3335 estimate D2E/DX2 ! ! R7 R(3,6) 1.4016 estimate D2E/DX2 ! ! R8 R(3,7) 1.7685 estimate D2E/DX2 ! ! R9 R(4,5) 1.4044 estimate D2E/DX2 ! ! R10 R(4,48) 1.3298 estimate D2E/DX2 ! ! R11 R(5,8) 1.7661 estimate D2E/DX2 ! ! R12 R(6,38) 1.3301 estimate D2E/DX2 ! ! R13 R(7,32) 2.0935 estimate D2E/DX2 ! ! R14 R(8,29) 2.1025 estimate D2E/DX2 ! ! R15 R(9,11) 1.4027 estimate D2E/DX2 ! ! R16 R(9,12) 1.4051 estimate D2E/DX2 ! ! R17 R(9,29) 1.7665 estimate D2E/DX2 ! ! R18 R(10,13) 1.4037 estimate D2E/DX2 ! ! R19 R(10,14) 1.4037 estimate D2E/DX2 ! ! R20 R(10,21) 1.7712 estimate D2E/DX2 ! ! R21 R(11,14) 1.3958 estimate D2E/DX2 ! ! R22 R(11,46) 1.329 estimate D2E/DX2 ! ! R23 R(12,13) 1.3962 estimate D2E/DX2 ! ! R24 R(12,45) 1.3314 estimate D2E/DX2 ! ! R25 R(13,44) 1.3303 estimate D2E/DX2 ! ! R26 R(14,35) 1.3288 estimate D2E/DX2 ! ! R27 R(15,17) 1.4035 estimate D2E/DX2 ! ! R28 R(15,18) 1.4041 estimate D2E/DX2 ! ! R29 R(15,32) 1.7691 estimate D2E/DX2 ! ! R30 R(16,19) 1.405 estimate D2E/DX2 ! ! R31 R(16,20) 1.4025 estimate D2E/DX2 ! ! R32 R(16,30) 1.7678 estimate D2E/DX2 ! ! R33 R(17,20) 1.3964 estimate D2E/DX2 ! ! R34 R(17,40) 1.3301 estimate D2E/DX2 ! ! R35 R(18,19) 1.3957 estimate D2E/DX2 ! ! R36 R(18,37) 1.3305 estimate D2E/DX2 ! ! R37 R(19,36) 1.3314 estimate D2E/DX2 ! ! R38 R(20,41) 1.3294 estimate D2E/DX2 ! ! R39 R(21,22) 2.0928 estimate D2E/DX2 ! ! R40 R(22,23) 1.7704 estimate D2E/DX2 ! ! R41 R(23,25) 1.4025 estimate D2E/DX2 ! ! R42 R(23,26) 1.4048 estimate D2E/DX2 ! ! R43 R(24,27) 1.4035 estimate D2E/DX2 ! ! R44 R(24,28) 1.4036 estimate D2E/DX2 ! ! R45 R(24,31) 1.7678 estimate D2E/DX2 ! ! R46 R(25,28) 1.396 estimate D2E/DX2 ! ! R47 R(25,43) 1.332 estimate D2E/DX2 ! ! R48 R(26,27) 1.3939 estimate D2E/DX2 ! ! R49 R(26,33) 1.3303 estimate D2E/DX2 ! ! R50 R(27,34) 1.3302 estimate D2E/DX2 ! ! R51 R(28,42) 1.332 estimate D2E/DX2 ! ! R52 R(30,31) 2.0959 estimate D2E/DX2 ! ! A1 A(3,1,4) 120.7007 estimate D2E/DX2 ! ! A2 A(3,1,47) 120.3372 estimate D2E/DX2 ! ! A3 A(4,1,47) 118.8605 estimate D2E/DX2 ! ! A4 A(5,2,6) 120.6517 estimate D2E/DX2 ! ! A5 A(5,2,39) 120.846 estimate D2E/DX2 ! ! A6 A(6,2,39) 118.4571 estimate D2E/DX2 ! ! A7 A(1,3,6) 118.4925 estimate D2E/DX2 ! ! A8 A(1,3,7) 120.3158 estimate D2E/DX2 ! ! A9 A(6,3,7) 120.979 estimate D2E/DX2 ! ! A10 A(1,4,5) 120.7081 estimate D2E/DX2 ! ! A11 A(1,4,48) 118.9782 estimate D2E/DX2 ! ! A12 A(5,4,48) 120.2556 estimate D2E/DX2 ! ! A13 A(2,5,4) 118.4092 estimate D2E/DX2 ! ! A14 A(2,5,8) 121.0677 estimate D2E/DX2 ! ! A15 A(4,5,8) 120.3834 estimate D2E/DX2 ! ! A16 A(2,6,3) 120.5564 estimate D2E/DX2 ! ! A17 A(2,6,38) 118.6826 estimate D2E/DX2 ! ! A18 A(3,6,38) 120.6222 estimate D2E/DX2 ! ! A19 A(3,7,32) 99.9523 estimate D2E/DX2 ! ! A20 A(5,8,29) 97.6138 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.6322 estimate D2E/DX2 ! ! A22 A(11,9,29) 120.3745 estimate D2E/DX2 ! ! A23 A(12,9,29) 120.9226 estimate D2E/DX2 ! ! A24 A(13,10,14) 118.359 estimate D2E/DX2 ! ! A25 A(13,10,21) 121.2676 estimate D2E/DX2 ! ! A26 A(14,10,21) 120.1243 estimate D2E/DX2 ! ! A27 A(9,11,14) 120.7448 estimate D2E/DX2 ! ! A28 A(9,11,46) 120.2011 estimate D2E/DX2 ! ! A29 A(14,11,46) 118.943 estimate D2E/DX2 ! ! A30 A(9,12,13) 120.2694 estimate D2E/DX2 ! ! A31 A(9,12,45) 120.5885 estimate D2E/DX2 ! ! A32 A(13,12,45) 119.0197 estimate D2E/DX2 ! ! A33 A(10,13,12) 120.8698 estimate D2E/DX2 ! ! A34 A(10,13,44) 119.8707 estimate D2E/DX2 ! ! A35 A(12,13,44) 119.1207 estimate D2E/DX2 ! ! A36 A(10,14,11) 120.5671 estimate D2E/DX2 ! ! A37 A(10,14,35) 120.6039 estimate D2E/DX2 ! ! A38 A(11,14,35) 118.7035 estimate D2E/DX2 ! ! A39 A(17,15,18) 118.2266 estimate D2E/DX2 ! ! A40 A(17,15,32) 119.1757 estimate D2E/DX2 ! ! A41 A(18,15,32) 122.2942 estimate D2E/DX2 ! ! A42 A(19,16,20) 118.4605 estimate D2E/DX2 ! ! A43 A(19,16,30) 120.7497 estimate D2E/DX2 ! ! A44 A(20,16,30) 120.6322 estimate D2E/DX2 ! ! A45 A(15,17,20) 120.7451 estimate D2E/DX2 ! ! A46 A(15,17,40) 120.3611 estimate D2E/DX2 ! ! A47 A(20,17,40) 118.8208 estimate D2E/DX2 ! ! A48 A(15,18,19) 120.8313 estimate D2E/DX2 ! ! A49 A(15,18,37) 119.7154 estimate D2E/DX2 ! ! A50 A(19,18,37) 119.3089 estimate D2E/DX2 ! ! A51 A(16,19,18) 120.4591 estimate D2E/DX2 ! ! A52 A(16,19,36) 120.2932 estimate D2E/DX2 ! ! A53 A(18,19,36) 119.1258 estimate D2E/DX2 ! ! A54 A(16,20,17) 120.7319 estimate D2E/DX2 ! ! A55 A(16,20,41) 120.4044 estimate D2E/DX2 ! ! A56 A(17,20,41) 118.7881 estimate D2E/DX2 ! ! A57 A(10,21,22) 100.4462 estimate D2E/DX2 ! ! A58 A(21,22,23) 100.4746 estimate D2E/DX2 ! ! A59 A(22,23,25) 120.8877 estimate D2E/DX2 ! ! A60 A(22,23,26) 120.423 estimate D2E/DX2 ! ! A61 A(25,23,26) 118.5065 estimate D2E/DX2 ! ! A62 A(27,24,28) 118.5204 estimate D2E/DX2 ! ! A63 A(27,24,31) 120.4696 estimate D2E/DX2 ! ! A64 A(28,24,31) 120.9468 estimate D2E/DX2 ! ! A65 A(23,25,28) 120.6398 estimate D2E/DX2 ! ! A66 A(23,25,43) 120.3994 estimate D2E/DX2 ! ! A67 A(28,25,43) 118.7542 estimate D2E/DX2 ! ! A68 A(23,26,27) 120.5467 estimate D2E/DX2 ! ! A69 A(23,26,33) 120.5702 estimate D2E/DX2 ! ! A70 A(27,26,33) 118.8032 estimate D2E/DX2 ! ! A71 A(24,27,26) 120.7671 estimate D2E/DX2 ! ! A72 A(24,27,34) 120.1055 estimate D2E/DX2 ! ! A73 A(26,27,34) 119.0852 estimate D2E/DX2 ! ! A74 A(24,28,25) 120.4795 estimate D2E/DX2 ! ! A75 A(24,28,42) 120.6537 estimate D2E/DX2 ! ! A76 A(25,28,42) 118.8161 estimate D2E/DX2 ! ! A77 A(8,29,9) 97.2121 estimate D2E/DX2 ! ! A78 A(16,30,31) 98.4403 estimate D2E/DX2 ! ! A79 A(24,31,30) 99.0134 estimate D2E/DX2 ! ! A80 A(7,32,15) 100.9735 estimate D2E/DX2 ! ! D1 D(4,1,3,6) 5.8031 estimate D2E/DX2 ! ! D2 D(4,1,3,7) -179.4445 estimate D2E/DX2 ! ! D3 D(47,1,3,6) -177.9043 estimate D2E/DX2 ! ! D4 D(47,1,3,7) -3.1519 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -5.2721 estimate D2E/DX2 ! ! D6 D(3,1,4,48) 177.4914 estimate D2E/DX2 ! ! D7 D(47,1,4,5) 178.3814 estimate D2E/DX2 ! ! D8 D(47,1,4,48) 1.1448 estimate D2E/DX2 ! ! D9 D(6,2,5,4) -5.3411 estimate D2E/DX2 ! ! D10 D(6,2,5,8) 178.9382 estimate D2E/DX2 ! ! D11 D(39,2,5,4) 177.1403 estimate D2E/DX2 ! ! D12 D(39,2,5,8) 1.4196 estimate D2E/DX2 ! ! D13 D(5,2,6,3) 6.1144 estimate D2E/DX2 ! ! D14 D(5,2,6,38) -178.1403 estimate D2E/DX2 ! ! D15 D(39,2,6,3) -176.3087 estimate D2E/DX2 ! ! D16 D(39,2,6,38) -0.5634 estimate D2E/DX2 ! ! D17 D(1,3,6,2) -6.2118 estimate D2E/DX2 ! ! D18 D(1,3,6,38) 178.1259 estimate D2E/DX2 ! ! D19 D(7,3,6,2) 179.072 estimate D2E/DX2 ! ! D20 D(7,3,6,38) 3.4097 estimate D2E/DX2 ! ! D21 D(1,3,7,32) 66.1018 estimate D2E/DX2 ! ! D22 D(6,3,7,32) -119.2779 estimate D2E/DX2 ! ! D23 D(1,4,5,2) 4.9266 estimate D2E/DX2 ! ! D24 D(1,4,5,8) -179.3224 estimate D2E/DX2 ! ! D25 D(48,4,5,2) -177.8722 estimate D2E/DX2 ! ! D26 D(48,4,5,8) -2.1212 estimate D2E/DX2 ! ! D27 D(2,5,8,29) 102.1879 estimate D2E/DX2 ! ! D28 D(4,5,8,29) -73.4487 estimate D2E/DX2 ! ! D29 D(3,7,32,15) 101.2897 estimate D2E/DX2 ! ! D30 D(5,8,29,9) -73.7274 estimate D2E/DX2 ! ! D31 D(12,9,11,14) -4.5133 estimate D2E/DX2 ! ! D32 D(12,9,11,46) 179.3596 estimate D2E/DX2 ! ! D33 D(29,9,11,14) 178.5144 estimate D2E/DX2 ! ! D34 D(29,9,11,46) 2.3873 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 5.5111 estimate D2E/DX2 ! ! D36 D(11,9,12,45) -178.5509 estimate D2E/DX2 ! ! D37 D(29,9,12,13) -177.5338 estimate D2E/DX2 ! ! D38 D(29,9,12,45) -1.5959 estimate D2E/DX2 ! ! D39 D(11,9,29,8) -86.7257 estimate D2E/DX2 ! ! D40 D(12,9,29,8) 96.3721 estimate D2E/DX2 ! ! D41 D(14,10,13,12) 7.307 estimate D2E/DX2 ! ! D42 D(14,10,13,44) -177.0141 estimate D2E/DX2 ! ! D43 D(21,10,13,12) -178.4205 estimate D2E/DX2 ! ! D44 D(21,10,13,44) -2.7416 estimate D2E/DX2 ! ! D45 D(13,10,14,11) -6.2586 estimate D2E/DX2 ! ! D46 D(13,10,14,35) 177.8681 estimate D2E/DX2 ! ! D47 D(21,10,14,11) 179.4013 estimate D2E/DX2 ! ! D48 D(21,10,14,35) 3.528 estimate D2E/DX2 ! ! D49 D(13,10,21,22) 81.0539 estimate D2E/DX2 ! ! D50 D(14,10,21,22) -104.7735 estimate D2E/DX2 ! ! D51 D(9,11,14,10) 4.9957 estimate D2E/DX2 ! ! D52 D(9,11,14,35) -179.0536 estimate D2E/DX2 ! ! D53 D(46,11,14,10) -178.8292 estimate D2E/DX2 ! ! D54 D(46,11,14,35) -2.8785 estimate D2E/DX2 ! ! D55 D(9,12,13,10) -7.0523 estimate D2E/DX2 ! ! D56 D(9,12,13,44) 177.2368 estimate D2E/DX2 ! ! D57 D(45,12,13,10) 176.9464 estimate D2E/DX2 ! ! D58 D(45,12,13,44) 1.2355 estimate D2E/DX2 ! ! D59 D(18,15,17,20) 5.3973 estimate D2E/DX2 ! ! D60 D(18,15,17,40) -177.7449 estimate D2E/DX2 ! ! D61 D(32,15,17,20) 179.2178 estimate D2E/DX2 ! ! D62 D(32,15,17,40) -3.9244 estimate D2E/DX2 ! ! D63 D(17,15,18,19) -7.0 estimate D2E/DX2 ! ! D64 D(17,15,18,37) 177.3987 estimate D2E/DX2 ! ! D65 D(32,15,18,19) 179.3836 estimate D2E/DX2 ! ! D66 D(32,15,18,37) 3.7823 estimate D2E/DX2 ! ! D67 D(17,15,32,7) 123.5476 estimate D2E/DX2 ! ! D68 D(18,15,32,7) -62.8945 estimate D2E/DX2 ! ! D69 D(20,16,19,18) -6.1582 estimate D2E/DX2 ! ! D70 D(20,16,19,36) 177.891 estimate D2E/DX2 ! ! D71 D(30,16,19,18) 178.376 estimate D2E/DX2 ! ! D72 D(30,16,19,36) 2.4251 estimate D2E/DX2 ! ! D73 D(19,16,20,17) 4.5818 estimate D2E/DX2 ! ! D74 D(19,16,20,41) -178.6179 estimate D2E/DX2 ! ! D75 D(30,16,20,17) -179.9468 estimate D2E/DX2 ! ! D76 D(30,16,20,41) -3.1465 estimate D2E/DX2 ! ! D77 D(19,16,30,31) -91.1761 estimate D2E/DX2 ! ! D78 D(20,16,30,31) 93.4567 estimate D2E/DX2 ! ! D79 D(15,17,20,16) -4.3198 estimate D2E/DX2 ! ! D80 D(15,17,20,41) 178.8289 estimate D2E/DX2 ! ! D81 D(40,17,20,16) 178.7747 estimate D2E/DX2 ! ! D82 D(40,17,20,41) 1.9234 estimate D2E/DX2 ! ! D83 D(15,18,19,16) 7.5222 estimate D2E/DX2 ! ! D84 D(15,18,19,36) -176.4801 estimate D2E/DX2 ! ! D85 D(37,18,19,16) -176.8588 estimate D2E/DX2 ! ! D86 D(37,18,19,36) -0.8611 estimate D2E/DX2 ! ! D87 D(10,21,22,23) -93.1406 estimate D2E/DX2 ! ! D88 D(21,22,23,25) 99.079 estimate D2E/DX2 ! ! D89 D(21,22,23,26) -85.9071 estimate D2E/DX2 ! ! D90 D(22,23,25,28) -177.9035 estimate D2E/DX2 ! ! D91 D(22,23,25,43) -3.1901 estimate D2E/DX2 ! ! D92 D(26,23,25,28) 6.989 estimate D2E/DX2 ! ! D93 D(26,23,25,43) -178.2976 estimate D2E/DX2 ! ! D94 D(22,23,26,27) 179.5955 estimate D2E/DX2 ! ! D95 D(22,23,26,33) 2.8847 estimate D2E/DX2 ! ! D96 D(25,23,26,27) -5.2735 estimate D2E/DX2 ! ! D97 D(25,23,26,33) 178.0157 estimate D2E/DX2 ! ! D98 D(28,24,27,26) -4.4899 estimate D2E/DX2 ! ! D99 D(28,24,27,34) 177.8936 estimate D2E/DX2 ! ! D100 D(31,24,27,26) 178.3724 estimate D2E/DX2 ! ! D101 D(31,24,27,34) 0.7559 estimate D2E/DX2 ! ! D102 D(27,24,28,25) 6.1835 estimate D2E/DX2 ! ! D103 D(27,24,28,42) -176.4365 estimate D2E/DX2 ! ! D104 D(31,24,28,25) -176.693 estimate D2E/DX2 ! ! D105 D(31,24,28,42) 0.687 estimate D2E/DX2 ! ! D106 D(27,24,31,30) 70.1322 estimate D2E/DX2 ! ! D107 D(28,24,31,30) -106.9353 estimate D2E/DX2 ! ! D108 D(23,25,28,24) -7.5744 estimate D2E/DX2 ! ! D109 D(23,25,28,42) 174.998 estimate D2E/DX2 ! ! D110 D(43,25,28,24) 177.6266 estimate D2E/DX2 ! ! D111 D(43,25,28,42) 0.199 estimate D2E/DX2 ! ! D112 D(23,26,27,24) 4.1342 estimate D2E/DX2 ! ! D113 D(23,26,27,34) -178.2253 estimate D2E/DX2 ! ! D114 D(33,26,27,24) -179.0976 estimate D2E/DX2 ! ! D115 D(33,26,27,34) -1.4571 estimate D2E/DX2 ! ! D116 D(16,30,31,24) 79.1896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 258 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:49:05 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239099 -0.425724 -4.523012 2 6 0 0.751699 1.255146 -3.538441 3 6 0 -1.589749 0.610926 -3.642496 4 6 0 0.092479 -0.652480 -4.859484 5 6 0 1.102483 0.215996 -4.414670 6 6 0 -0.586009 1.487380 -3.208077 7 16 0 -3.283358 0.880692 -3.210524 8 16 0 2.787013 -0.069801 -4.861468 9 6 0 3.209191 -0.822698 -2.081501 10 6 0 3.358082 0.577647 0.371657 11 6 0 4.419883 -0.262832 -1.647565 12 6 0 2.080388 -0.711395 -1.252180 13 6 0 2.141057 0.042080 -0.078329 14 6 0 4.482018 0.472003 -0.462521 15 6 0 -3.563807 -0.300944 -0.481467 16 6 0 -3.422180 0.490271 2.234110 17 6 0 -4.656729 -0.486498 0.379350 18 6 0 -2.376726 0.222402 0.055703 19 6 0 -2.329732 0.683864 1.372114 20 6 0 -4.601363 -0.055646 1.706430 21 16 0 3.454601 1.499991 1.880674 22 16 0 3.537340 -0.059431 3.273910 23 6 0 1.819722 -0.231069 3.667273 24 6 0 -0.905361 -0.544041 4.352070 25 6 0 1.040810 -1.232650 3.069628 26 6 0 1.234707 0.568372 4.663370 27 6 0 -0.119224 0.441261 4.969332 28 6 0 -0.322691 -1.336076 3.350460 29 16 0 3.133388 -1.717700 -3.602559 30 16 0 -3.354605 1.033601 3.914945 31 16 0 -2.611519 -0.726147 4.777454 32 16 0 -3.671173 -0.881646 -2.149124 33 9 0 1.947183 1.504054 5.285041 34 9 0 -0.651047 1.237572 5.892706 35 9 0 5.645977 1.000373 -0.099503 36 9 0 -1.207019 1.238162 1.824819 37 9 0 -1.306240 0.361870 -0.721931 38 9 0 -0.877392 2.505833 -2.403732 39 9 0 1.680201 2.073089 -3.041353 40 9 0 -5.786981 -1.020973 -0.074672 41 9 0 -5.667575 -0.229906 2.481115 42 9 0 -1.048298 -2.235144 2.687657 43 9 0 1.567284 -2.034434 2.145425 44 9 0 1.043659 0.177784 0.661307 45 9 0 0.918855 -1.253352 -1.612501 46 9 0 5.510019 -0.361010 -2.401371 47 9 0 -2.170750 -1.254275 -4.991762 48 9 0 0.390584 -1.674494 -5.656308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.785315 0.000000 3 C 1.404602 2.430684 0.000000 4 C 1.392024 2.412211 2.430462 0.000000 5 C 2.430339 1.403801 2.828486 1.404357 0.000000 6 C 2.411545 1.397332 1.401565 2.786843 2.433781 7 S 2.758323 4.065640 1.768526 4.057827 4.596453 8 S 4.055960 2.765572 4.594053 2.756816 1.766055 9 C 5.089779 3.532615 5.246123 4.178523 3.310707 10 C 6.789597 4.747748 6.371465 6.288261 5.303532 11 C 6.349710 4.397186 6.392095 5.403210 4.346412 12 C 4.668934 3.295404 4.575156 4.119211 3.437687 13 C 5.603526 3.920997 5.190933 5.247717 4.462369 14 C 7.072813 4.897946 6.855501 6.313937 5.206369 15 C 4.664110 5.512721 3.836733 5.714809 6.124669 16 C 7.159860 7.164401 6.156855 7.998612 8.046992 17 C 5.976374 6.901703 5.175515 7.073041 7.526263 18 C 4.762237 4.875600 3.800916 5.569691 5.664730 19 C 6.096982 5.825387 5.069439 6.818045 6.744321 20 C 7.088563 7.608030 6.174557 8.093182 8.371111 21 S 8.169847 6.060729 7.532682 7.833692 6.841963 22 S 9.150986 7.476365 8.635572 8.852733 8.069613 23 C 8.745002 7.434503 8.109635 8.710141 8.126014 24 C 8.882143 8.260937 8.106505 9.266077 9.025786 25 C 7.968520 7.066773 7.441184 8.006669 7.623457 26 C 9.565436 8.244674 8.773071 9.668501 9.085838 27 C 9.597416 8.590874 8.738124 9.891750 9.465876 28 C 7.978728 7.438125 7.368696 8.248809 8.045948 29 S 4.651353 3.809772 5.266129 3.458567 2.919466 30 S 8.820664 8.512566 7.772277 9.576840 9.482436 31 S 9.405980 9.186450 8.586463 10.009376 9.958744 32 S 3.429022 5.104691 2.964837 4.643667 5.396786 33 F 10.491632 8.907579 9.644090 10.535747 9.821252 34 F 10.564069 9.534911 9.601767 10.942336 10.505259 35 F 8.306953 5.987083 8.065991 7.498713 6.315003 36 F 6.562356 5.709766 5.516470 7.067046 6.731259 37 F 3.882401 3.600803 2.944845 4.483823 4.411297 38 F 3.635410 2.346427 2.373322 4.116590 3.634161 39 F 4.118458 1.333509 3.632061 3.640768 2.380872 40 F 6.389466 7.741624 5.745365 7.589351 8.235920 41 F 8.289001 8.924545 7.405017 9.340299 9.673901 42 F 7.436677 7.361142 6.961618 7.795226 7.815177 43 F 7.411599 6.617616 7.103860 7.290652 6.950922 44 F 5.696698 4.345553 5.064106 5.663322 5.076461 45 F 3.716559 3.166977 3.726863 3.403946 3.169362 46 F 7.075037 5.152329 7.272672 5.956259 4.879825 47 F 1.331989 4.117043 2.374248 2.345604 3.634389 48 F 2.345134 3.632981 3.633222 1.329777 2.371164 6 7 8 9 10 6 C 0.000000 7 S 2.764736 0.000000 8 S 4.066423 6.362268 0.000000 9 C 4.583576 6.806571 2.910894 0.000000 10 C 5.403514 7.551992 5.303858 2.828625 0.000000 11 C 5.527875 7.942947 3.610083 1.402685 2.431273 12 C 3.971123 5.927868 3.733353 1.405119 2.435360 13 C 4.395578 6.319667 4.827857 2.429290 1.403735 14 C 5.852689 8.247400 4.745243 2.432578 1.403655 15 C 4.415856 2.987083 7.718209 6.978957 7.029388 16 C 6.217354 5.460379 9.445369 8.020192 7.031950 17 C 5.773784 4.079528 9.113128 8.248728 8.085151 18 C 3.931806 3.453052 7.136397 6.071437 5.754481 19 C 4.966322 4.684945 8.099793 6.699019 5.776108 20 C 6.531185 5.175935 9.885625 8.714445 8.095397 21 S 6.497851 8.467816 6.954596 4.599341 1.771204 22 S 7.836503 9.457993 8.169913 5.419473 2.976755 23 C 7.484053 8.636060 8.584934 5.943825 3.725810 24 C 7.834825 8.054661 9.937194 7.641860 5.939597 25 C 7.032402 7.912329 8.203885 5.603933 3.990736 26 C 8.131374 9.083427 9.671580 7.164283 4.788278 27 C 8.257256 8.781508 10.264114 7.898747 5.766184 28 C 7.145323 7.531674 8.871836 6.499535 5.107220 29 S 4.925654 6.933972 2.102474 1.766463 4.594943 30 S 7.655617 7.127465 10.768584 9.082215 7.604141 31 S 8.530597 8.175640 11.067238 8.996402 7.533064 32 S 4.031364 2.093515 7.051529 6.880948 7.608830 33 F 8.862865 9.996087 10.302135 7.827668 5.195210 34 F 9.104443 9.482890 11.365815 9.095830 6.854969 35 F 6.981265 9.456521 5.656436 3.631781 2.373848 36 F 5.077185 5.458356 7.897436 6.245750 4.836125 37 F 2.822486 3.220445 5.837536 4.862175 4.795664 38 F 1.330083 3.013414 5.109033 5.280446 5.418481 39 F 2.346606 5.107578 3.021561 3.412434 4.086597 40 F 6.569640 4.440498 9.865673 9.219424 9.294459 41 F 7.819097 6.269982 11.199072 9.998292 9.304001 42 F 6.987887 7.035088 8.740001 6.547220 5.717677 43 F 6.760165 7.791847 7.378623 4.693726 3.629900 44 F 4.398066 5.848779 5.796691 3.635036 2.366505 45 F 3.510283 4.976586 3.930216 2.377197 3.638581 46 F 6.420972 8.917400 3.681256 2.368393 3.633400 47 F 3.634503 2.994794 5.098957 6.131854 7.917714 48 F 4.116433 5.099871 2.991601 4.631343 7.086222 11 12 13 14 15 11 C 0.000000 12 C 2.414700 0.000000 13 C 2.783617 1.396185 0.000000 14 C 1.395770 2.791383 2.410921 0.000000 15 C 8.068491 5.711340 5.729368 8.082890 0.000000 16 C 8.782513 6.623932 6.041345 8.351557 2.832038 17 C 9.302865 6.935504 6.833649 9.227360 1.403537 18 C 7.023566 4.737974 4.523366 6.882822 1.404138 19 C 7.454663 5.318160 4.743798 7.057671 2.434862 20 C 9.626791 7.336837 6.975324 9.353640 2.433842 21 S 4.060515 4.073507 2.772831 2.757337 7.621097 22 S 5.004115 4.799298 3.632825 3.890470 8.036634 23 C 5.916870 4.949715 3.769271 4.963601 6.797008 24 C 8.027012 6.352190 5.408570 7.296334 5.521731 25 C 5.883077 4.475539 3.570029 5.217646 5.889045 26 C 7.117875 6.111195 4.856146 6.068696 7.088779 27 C 8.054972 6.698815 5.545007 7.118807 6.490549 28 C 6.973100 5.229657 4.441391 6.394780 5.124451 29 S 2.755669 2.765093 4.062234 4.058749 7.523353 30 S 9.647017 7.699568 6.865249 8.993902 4.599262 31 S 9.536045 7.640072 6.837819 8.900066 5.361334 32 S 8.130171 5.823568 6.238868 8.435136 1.769130 33 F 7.569489 6.903710 5.562436 6.365924 8.178120 34 F 9.209844 7.893580 6.699126 8.205082 7.175046 35 F 2.344246 4.119738 3.633627 1.328818 9.309106 36 F 6.780300 4.906703 4.032641 6.179326 3.638991 37 F 5.833999 3.591979 3.521412 5.795115 2.365112 38 F 6.024817 4.519413 4.537468 6.052111 4.334734 39 F 3.860704 3.333863 3.621726 4.130863 6.299895 40 F 10.355136 7.961021 7.998992 10.384206 2.372009 41 F 10.899720 8.613957 8.221889 10.591124 3.634251 42 F 7.251563 5.256691 4.796708 6.916405 4.484670 43 F 5.065833 3.682041 3.096160 4.645351 6.019439 44 F 4.113870 2.350932 1.330323 3.629307 4.771148 45 F 3.638620 1.331430 2.350660 4.122552 4.720230 46 F 1.329006 3.633976 4.112045 2.347304 9.274910 47 F 7.456746 5.687826 6.664386 8.231244 4.815829 48 F 5.856455 4.814493 6.092999 6.951453 6.656037 16 17 18 19 20 16 C 0.000000 17 C 2.432761 0.000000 18 C 2.431087 2.409502 0.000000 19 C 1.404976 2.787516 1.395741 0.000000 20 C 1.402478 1.396367 2.784101 2.412250 0.000000 21 S 6.959495 8.484915 6.242365 5.863719 8.206639 22 S 7.058207 8.700784 6.738877 6.212234 8.288275 23 C 5.481955 7.267744 5.555111 4.829372 6.716102 24 C 3.448179 5.464301 4.605553 3.523737 4.571475 25 C 4.856422 6.344785 4.783354 4.232628 5.922649 26 C 5.252999 7.360340 5.864532 4.852930 6.572109 27 C 4.288748 6.520554 5.411835 4.229087 5.566239 28 C 3.766777 5.322890 4.183698 3.467308 4.759135 29 S 9.050819 8.835009 6.892622 7.769207 9.527548 30 S 1.767760 4.062838 4.063008 2.763814 2.760145 31 S 2.933504 4.856299 4.821805 3.696468 3.720248 32 S 4.599663 2.742379 2.784919 4.080368 4.051274 33 F 6.258274 8.464027 6.905417 5.854546 7.623817 34 F 4.650049 7.029581 6.170829 4.853898 5.899349 35 F 9.377496 10.420453 8.061830 8.116512 10.458707 36 F 2.373563 4.118778 2.351543 1.331418 3.634492 37 F 3.637563 3.627440 1.330454 2.352922 4.114498 38 F 5.661097 5.566235 3.675715 4.436877 6.109220 39 F 7.508004 7.642603 5.429131 6.122761 8.156654 40 F 3.634091 1.330138 3.632191 4.117308 2.347311 41 F 2.370962 2.346288 4.113015 3.634013 1.329402 42 F 3.642652 4.626751 3.838155 3.448671 4.282206 43 F 5.592563 6.652328 5.001546 4.813927 6.493114 44 F 4.745005 5.745885 3.473871 3.484412 5.745698 45 F 6.056503 5.970148 3.977638 4.818096 6.551535 46 F 10.099334 10.540917 8.281204 8.763142 10.918211 47 F 7.538087 5.968117 5.263070 6.654365 7.225674 48 F 9.026743 7.957127 6.624447 7.896879 9.041577 21 22 23 24 25 21 S 0.000000 22 S 2.092785 0.000000 23 C 2.976800 1.770426 0.000000 24 C 5.412498 4.597268 2.827185 0.000000 25 C 3.835013 2.766015 1.402515 2.430313 0.000000 26 C 3.679570 2.761676 1.404833 2.431925 2.412735 27 C 4.840759 4.061480 2.430412 1.403511 2.785056 28 C 4.946866 4.066390 2.431326 1.403583 1.395959 29 S 6.365733 7.085116 7.535666 8.998061 7.009439 30 S 7.121873 7.007465 5.332392 2.945986 5.016985 31 S 7.081302 6.365031 4.594943 1.767792 4.063585 32 S 8.525732 9.058035 8.025189 7.073134 7.039983 33 F 3.723176 3.002954 2.375726 3.633474 3.635810 34 F 5.746443 5.107142 3.635128 2.369046 4.115112 35 F 2.995471 4.116971 5.508655 8.069805 6.019746 36 F 4.669301 5.127626 3.835940 3.107127 3.564715 37 F 5.543868 6.293211 5.421100 5.169803 4.735721 38 F 6.175275 7.635841 7.184857 7.412380 6.900248 39 F 5.263391 6.919476 7.094666 8.258160 6.977164 40 F 9.776782 9.953920 8.513991 6.607097 7.519984 41 F 9.304147 9.240565 7.580672 5.126191 6.808397 42 F 5.905806 5.109354 3.633387 2.377084 2.348460 43 F 4.015497 3.009192 2.373157 3.633804 1.331985 44 F 3.007944 3.619450 3.131337 4.235734 2.790940 45 F 5.119880 5.670884 5.452764 6.277499 4.683763 46 F 5.101370 6.015914 7.103775 9.316628 7.117964 47 F 9.298436 10.115892 9.589041 9.455836 8.677591 48 F 8.733364 9.605170 9.542279 10.155050 8.761277 26 27 28 29 30 26 C 0.000000 27 C 1.393880 0.000000 28 C 2.788574 2.412690 0.000000 29 S 8.783888 9.419020 7.773969 0.000000 30 S 4.673154 3.454025 3.889282 10.304202 0.000000 31 S 4.059834 2.758838 2.765331 10.208416 2.095904 32 S 8.519406 8.064666 6.454785 7.008103 6.367206 33 F 1.330262 2.345046 4.118407 9.527656 5.496130 34 F 2.348439 1.330250 3.632423 10.640284 3.355946 35 F 6.506219 7.696963 7.279165 5.096315 9.855322 36 F 3.803684 3.421448 3.120307 7.551999 3.003764 37 F 5.958231 5.814274 4.520481 5.686205 5.113476 38 F 7.626181 7.694112 6.941086 5.946577 6.944763 39 F 7.862912 8.370895 7.515934 4.098388 8.649849 40 F 8.618536 7.726809 6.456723 9.617921 5.104387 41 F 7.282924 6.117669 5.526948 10.801925 3.000357 42 F 4.120103 3.637631 1.331966 7.571068 4.184493 43 F 3.636654 4.116774 2.347727 5.965930 6.063748 44 F 4.025614 4.469989 3.374941 5.112767 5.537446 45 F 6.542552 6.875307 5.116567 3.013322 7.351549 46 F 8.309790 9.309097 8.249535 2.988618 10.973712 47 F 10.399074 10.310528 8.544862 5.502593 9.271748 48 F 10.594278 10.846223 9.041303 3.426766 10.628692 31 32 33 34 35 31 S 0.000000 32 S 7.008889 0.000000 33 F 5.100314 9.618955 0.000000 34 F 2.990557 8.847783 2.681616 0.000000 35 F 9.744322 9.723797 6.551953 8.695708 0.000000 36 F 3.814339 5.133991 4.689650 4.105704 7.122016 37 F 5.755933 3.029211 6.926258 6.704442 7.009167 38 F 8.063642 4.398300 8.252213 8.395868 7.080271 39 F 9.348172 6.177680 8.350085 9.270934 5.052978 40 F 5.806342 2.966379 9.742667 8.190753 11.610296 41 F 3.854725 5.084240 8.297780 6.241634 11.669174 42 F 3.014628 5.666205 5.449853 4.742351 7.940412 43 F 5.108971 6.871208 4.745778 5.446938 5.557471 44 F 5.578538 5.590219 4.894310 5.600242 4.736752 45 F 7.319358 4.636214 7.499122 8.062098 5.451066 46 F 10.845655 9.199401 8.674860 10.454946 2.677769 47 F 9.793405 3.235848 11.409576 11.269003 9.493095 48 F 10.898411 5.424649 11.499534 11.955954 8.102602 36 37 38 39 40 36 F 0.000000 37 F 2.695119 0.000000 38 F 4.426770 2.758432 0.000000 39 F 5.719508 4.150521 2.671163 0.000000 40 F 5.448652 4.733734 6.478189 8.610065 0.000000 41 F 4.741572 5.443431 7.368300 9.475825 2.678077 42 F 3.582392 4.293751 6.959045 7.669885 5.617810 43 F 4.302258 4.713931 6.876431 6.617187 7.748622 44 F 2.746581 2.732994 4.301710 4.207975 6.973974 45 F 4.747857 2.890173 4.240757 3.699524 6.883832 46 F 8.095470 7.057228 7.001273 4.582785 11.552977 47 F 7.321666 4.646586 4.744374 5.450254 6.108136 48 F 8.185546 5.601256 5.446296 4.748208 8.351290 41 42 43 44 45 41 F 0.000000 42 F 5.039976 0.000000 43 F 7.464060 2.678725 0.000000 44 F 6.965527 3.782142 2.714903 0.000000 45 F 7.822160 4.829593 3.892628 2.689596 0.000000 46 F 12.198134 8.510118 6.246508 5.442304 4.743140 47 F 8.313904 7.822754 8.094503 6.658859 4.578762 48 F 10.247233 8.485662 7.898178 6.615867 4.099855 46 47 48 46 F 0.000000 47 F 8.154892 0.000000 48 F 6.207131 2.679298 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 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 6 0 3.562718 3.076432 -0.137747 2 6 0 3.470998 0.770996 1.422553 3 6 0 2.580704 2.961675 0.859944 4 6 0 4.447046 2.030964 -0.388132 5 6 0 4.449292 0.883928 0.422129 6 6 0 2.589349 1.824324 1.678933 7 16 0 1.452982 4.290639 1.159580 8 16 0 5.587054 -0.429660 0.107593 9 6 0 3.287714 -1.961388 -0.809006 10 6 0 1.088977 -3.219116 0.449882 11 6 0 3.397080 -3.268710 -0.312543 12 6 0 2.050129 -1.303834 -0.707211 13 6 0 0.990501 -1.900478 -0.021254 14 6 0 2.328650 -3.870495 0.354155 15 6 0 -1.087380 3.437020 -0.159722 16 6 0 -3.504277 2.105318 0.477162 17 6 0 -2.327376 4.064225 -0.357054 18 6 0 -1.079996 2.108712 0.295412 19 6 0 -2.263708 1.478626 0.682595 20 6 0 -3.516022 3.423617 -0.001270 21 16 0 -0.263585 -4.000416 1.284932 22 16 0 -1.429279 -4.590081 -0.350060 23 6 0 -2.516786 -3.199870 -0.488073 24 6 0 -4.295481 -1.018099 -0.750927 25 6 0 -2.277033 -2.188945 -1.430196 26 6 0 -3.695421 -3.140271 0.274046 27 6 0 -4.549244 -2.043089 0.173649 28 6 0 -3.113145 -1.073606 -1.505278 29 16 0 4.659076 -1.195051 -1.616772 30 16 0 -5.010787 1.296370 0.925499 31 16 0 -5.406571 0.348612 -0.901499 32 16 0 0.391459 4.278178 -0.644808 33 9 0 -3.983077 -4.098101 1.151209 34 9 0 -5.639287 -2.000185 0.934917 35 9 0 2.483008 -5.103647 0.824547 36 9 0 -2.208916 0.242935 1.175281 37 9 0 0.076954 1.468544 0.442924 38 9 0 1.702187 1.689657 2.660732 39 9 0 3.392834 -0.322248 2.182127 40 9 0 -2.384927 5.306244 -0.829645 41 9 0 -4.667234 4.063007 -0.183479 42 9 0 -2.795337 -0.088234 -2.343236 43 9 0 -1.188346 -2.226383 -2.196711 44 9 0 -0.153542 -1.234136 0.108789 45 9 0 1.894864 -0.073316 -1.191387 46 9 0 4.549446 -3.924394 -0.404128 47 9 0 3.614343 4.160938 -0.909354 48 9 0 5.330442 2.156532 -1.374108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0630998 0.0476706 0.0304817 Leave Link 202 at Mon Sep 24 18:49:05 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9238.0503574718 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:49:05 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.77D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:49:06 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:49:06 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.53978851884 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Sep 24 18:49:22 2018, MaxMem= 262144000 cpu: 14.9 elap: 15.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.36629478837 DIIS: error= 3.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.36629478837 IErMin= 1 ErrMin= 3.33D-02 ErrMax= 3.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-01 BMatP= 5.01D-01 IDIUse=3 WtCom= 6.67D-01 WtEn= 3.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.462 Goal= None Shift= 0.000 GapD= 0.462 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.32D-03 MaxDP=7.82D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 3.31D-03 CP: 9.97D-01 E= -5611.68494098044 Delta-E= -0.318646192065 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.68494098044 IErMin= 2 ErrMin= 1.10D-02 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 5.01D-01 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: 0.124D+00 0.876D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.110D+00 0.890D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=3.64D-02 DE=-3.19D-01 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.04D-03 CP: 9.99D-01 7.87D-01 E= -5611.73799954646 Delta-E= -0.053058566024 Rises=F Damp=F DIIS: error= 4.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.73799954646 IErMin= 3 ErrMin= 4.66D-03 ErrMax= 4.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 4.20D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02 Coeff-Com: -0.322D-01 0.141D+00 0.891D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.307D-01 0.135D+00 0.896D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=1.17D-02 DE=-5.31D-02 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 1.65D-04 CP: 9.99D-01 9.01D-01 1.05D+00 E= -5611.74530724608 Delta-E= -0.007307699614 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.74530724608 IErMin= 4 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 3.73D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.253D-02-0.946D-01-0.172D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.250D-02-0.933D-01-0.169D+00 0.126D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=3.00D-03 DE=-7.31D-03 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 7.57D-05 CP: 9.99D-01 9.18D-01 1.18D+00 1.20D+00 E= -5611.74619510897 Delta-E= -0.000887862891 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.74619510897 IErMin= 5 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.339D-02-0.362D-01-0.117D+00 0.261D+00 0.889D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.338D-02-0.361D-01-0.117D+00 0.260D+00 0.889D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=1.09D-03 DE=-8.88D-04 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: RMSU= 1.55D-05 CP: 9.99D-01 9.22D-01 1.20D+00 1.38D+00 9.81D-01 E= -5611.74625347073 Delta-E= -0.000058361762 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.74625347073 IErMin= 6 ErrMin= 4.53D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-04 0.219D-02 0.387D-02-0.452D-01 0.486D-01 0.990D+00 Coeff: 0.395D-04 0.219D-02 0.387D-02-0.452D-01 0.486D-01 0.990D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=2.50D-04 DE=-5.84D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -5611.74623970259 Delta-E= 0.000013768136 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.74623970259 IErMin= 1 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=2.50D-04 DE= 1.38D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 E= -5611.74623997314 Delta-E= -0.000000270551 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.74623997314 IErMin= 2 ErrMin= 8.83D-06 ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D+00 0.734D+00 Coeff: 0.266D+00 0.734D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=4.98D-05 DE=-2.71D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 8.89D-01 E= -5611.74624004570 Delta-E= -0.000000072554 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.74624004570 IErMin= 3 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D+00-0.963D-01 0.130D+01 Coeff: -0.200D+00-0.963D-01 0.130D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=4.05D-05 DE=-7.26D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 1.10D+00 1.43D+00 E= -5611.74624006652 Delta-E= -0.000000020827 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.74624006652 IErMin= 4 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01-0.819D-01 0.139D+00 0.995D+00 Coeff: -0.525D-01-0.819D-01 0.139D+00 0.995D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=8.72D-06 DE=-2.08D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.14D+00 1.60D+00 1.26D+00 E= -5611.74624006863 Delta-E= -0.000000002105 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.74624006863 IErMin= 5 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-11 BMatP= 5.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-01 0.206D-01-0.208D+00-0.370D-01 0.119D+01 Coeff: 0.352D-01 0.206D-01-0.208D+00-0.370D-01 0.119D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=6.54D-06 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.15D+00 1.64D+00 1.53D+00 1.37D+00 E= -5611.74624006897 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.74624006897 IErMin= 6 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 8.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.209D-02 0.237D-01-0.855D-01-0.277D+00 0.134D+01 Coeff: -0.117D-02 0.209D-02 0.237D-01-0.855D-01-0.277D+00 0.134D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=2.79D-06 DE=-3.37D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.15D+00 1.66D+00 1.62D+00 1.61D+00 CP: 1.55D+00 E= -5611.74624006907 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.74624006907 IErMin= 7 ErrMin= 7.37D-08 ErrMax= 7.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02-0.499D-02 0.432D-01 0.145D-01-0.281D+00 0.109D+00 Coeff-Com: 0.113D+01 Coeff: -0.701D-02-0.499D-02 0.432D-01 0.145D-01-0.281D+00 0.109D+00 Coeff: 0.113D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.21D-06 DE=-1.09D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 1.16D+00 1.66D+00 1.64D+00 1.68D+00 CP: 1.91D+00 1.29D+00 E= -5611.74624006910 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5611.74624006910 IErMin= 8 ErrMin= 2.07D-08 ErrMax= 2.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-03-0.103D-03-0.674D-02 0.149D-01 0.570D-01-0.188D+00 Coeff-Com: -0.119D+00 0.124D+01 Coeff: 0.765D-03-0.103D-03-0.674D-02 0.149D-01 0.570D-01-0.188D+00 Coeff: -0.119D+00 0.124D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=4.08D-07 DE=-2.55D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.74624007 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0117 KE= 5.546707086368D+03 PE=-3.180106156885D+04 EE= 1.140455788494D+04 Leave Link 502 at Mon Sep 24 18:50:14 2018, MaxMem= 262144000 cpu: 50.8 elap: 52.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. 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0.000000 -0.000000 0.000000 37 F -0.000000 -0.000023 -0.000003 0.000000 0.000000 -0.000000 38 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 40 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 41 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 F 0.000027 0.000000 0.000000 0.000000 0.000000 0.000000 43 F 8.927436 -0.000090 0.000000 -0.000000 0.000000 0.000000 44 F -0.000090 8.928893 0.000029 0.000000 0.000000 0.000000 45 F 0.000000 0.000029 8.926272 -0.000000 0.000000 0.000000 46 F -0.000000 0.000000 -0.000000 8.922435 0.000000 0.000000 47 F 0.000000 0.000000 0.000000 0.000000 8.924806 0.000025 48 F 0.000000 0.000000 0.000000 0.000000 0.000025 8.922780 Mulliken charges: 1 1 C 0.125224 2 C 0.122173 3 C -0.129687 4 C 0.129370 5 C -0.138598 6 C 0.130042 7 S 0.126720 8 S 0.127661 9 C -0.137790 10 C -0.133177 11 C 0.129215 12 C 0.123551 13 C 0.126642 14 C 0.129685 15 C -0.131045 16 C -0.138881 17 C 0.126260 18 C 0.123470 19 C 0.125243 20 C 0.130189 21 S 0.126673 22 S 0.122196 23 C -0.133685 24 C -0.135151 25 C 0.129667 26 C 0.129484 27 C 0.127706 28 C 0.123794 29 S 0.128445 30 S 0.128086 31 S 0.126098 32 S 0.131585 33 F -0.121123 34 F -0.122076 35 F -0.120607 36 F -0.123769 37 F -0.127915 38 F -0.122447 39 F -0.124692 40 F -0.121166 41 F -0.120770 42 F -0.124359 43 F -0.125700 44 F -0.126426 45 F -0.124379 46 F -0.121220 47 F -0.122983 48 F -0.121532 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125224 2 C 0.122173 3 C -0.129687 4 C 0.129370 5 C -0.138598 6 C 0.130042 7 S 0.126720 8 S 0.127661 9 C -0.137790 10 C -0.133177 11 C 0.129215 12 C 0.123551 13 C 0.126642 14 C 0.129685 15 C -0.131045 16 C -0.138881 17 C 0.126260 18 C 0.123470 19 C 0.125243 20 C 0.130189 21 S 0.126673 22 S 0.122196 23 C -0.133685 24 C -0.135151 25 C 0.129667 26 C 0.129484 27 C 0.127706 28 C 0.123794 29 S 0.128445 30 S 0.128086 31 S 0.126098 32 S 0.131585 33 F -0.121123 34 F -0.122076 35 F -0.120607 36 F -0.123769 37 F -0.127915 38 F -0.122447 39 F -0.124692 40 F -0.121166 41 F -0.120770 42 F -0.124359 43 F -0.125700 44 F -0.126426 45 F -0.124379 46 F -0.121220 47 F -0.122983 48 F -0.121532 Electronic spatial extent (au): = 31450.3234 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0365 Y= 0.1132 Z= 0.0090 Tot= 0.1192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -289.6875 YY= -292.9035 ZZ= -283.1710 XY= 4.5697 XZ= 6.7721 YZ= 10.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1001 YY= -4.3162 ZZ= 5.4163 XY= 4.5697 XZ= 6.7721 YZ= 10.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9116 YYY= -2.9890 ZZZ= -1.3828 XYY= -2.9605 XXY= 4.5412 XXZ= 4.8288 XZZ= -3.4087 YZZ= 0.3221 YYZ= 2.2026 XYZ= -4.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19494.1617 YYYY= -14247.6589 ZZZZ= -1914.1805 XXXY= 118.2820 XXXZ= 174.6359 YYYX= 83.6610 YYYZ= 75.4020 ZZZX= -45.0186 ZZZY= -105.5653 XXYY= -5659.3390 XXZZ= -3489.8830 YYZZ= -2595.2681 XXYZ= 120.4678 YYXZ= 26.7642 ZZXY= -26.9940 N-N= 9.238050357472D+03 E-N=-3.180106156403D+04 KE= 5.546707086368D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Sep 24 18:50:14 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:50:15 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:50:15 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:50:48 2018, MaxMem= 262144000 cpu: 32.7 elap: 32.7 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.43576317D-02 4.45190767D-02 3.52957460D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012961321 0.018858822 0.023710203 2 6 -0.012377752 -0.018549471 -0.027000973 3 6 0.005881612 0.004562205 -0.012724730 4 6 0.003951400 0.033650528 0.010545613 5 6 -0.008268076 -0.002743686 0.010207783 6 6 -0.004685369 -0.033135301 -0.011185623 7 16 -0.006280687 -0.002848537 0.005874282 8 16 0.006790823 -0.007853908 0.002233324 9 6 0.003441512 -0.005937792 0.014851751 10 6 -0.001695432 0.005675592 -0.012656847 11 6 -0.036051409 0.004714539 0.004635252 12 6 0.031854364 0.017313133 -0.006589154 13 6 0.034817929 -0.006367049 -0.002978477 14 6 -0.030728309 -0.018371624 0.008057199 15 6 0.002673936 -0.007627490 0.012203265 16 6 -0.004733217 0.008601675 -0.012188652 17 6 0.028483974 0.020470806 -0.004379077 18 6 -0.034442561 0.002076445 0.005151928 19 6 -0.028977694 -0.021005529 0.002713210 20 6 0.035396309 -0.000243090 -0.006501076 21 16 0.000157556 -0.000185223 0.007792627 22 16 0.005758113 0.003220544 -0.004675210 23 6 -0.004122131 -0.006901122 0.010858492 24 6 0.006333568 0.007057446 -0.008943501 25 6 -0.002544912 0.031271165 0.013807280 26 6 -0.008708497 -0.019121112 -0.028116840 27 6 0.003882820 -0.031068102 -0.015479960 28 6 0.007330933 0.016768788 0.030702505 29 16 -0.000537169 0.004215385 -0.010612020 30 16 0.001832960 -0.004274210 0.008400390 31 16 -0.007618527 0.004143858 -0.000749192 32 16 -0.000383472 0.002483855 -0.008366776 33 9 0.018910086 0.021426985 0.013422545 34 9 -0.014151773 0.018424739 0.021979995 35 9 0.028095338 0.014606925 0.010706234 36 9 0.025012297 0.013394472 0.011221833 37 9 0.025570096 0.003129178 -0.018127149 38 9 -0.009110071 0.024450844 0.019121470 39 9 0.021861689 0.016816831 0.008546961 40 9 -0.026767251 -0.013394645 -0.012421887 41 9 -0.025360365 -0.003093491 0.020157680 42 9 -0.018021848 -0.021212757 -0.012969051 43 9 0.013683786 -0.017703266 -0.020360750 44 9 -0.026182761 0.004048709 0.017509694 45 9 -0.025929596 -0.013879617 -0.009389100 46 9 0.026704097 -0.003988603 -0.019419375 47 9 -0.022894493 -0.017539722 -0.009337292 48 9 0.009186854 -0.024338125 -0.019238804 ------------------------------------------------------------------- Cartesian Forces: Max 0.036051409 RMS 0.016327879 Leave Link 716 at Mon Sep 24 18:50:48 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033342592 RMS 0.008988052 Search for a local minimum. Step number 1 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89881D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00724 0.00779 0.00785 0.00788 Eigenvalues --- 0.00804 0.01429 0.01547 0.01639 0.01712 Eigenvalues --- 0.01810 0.01850 0.01855 0.01856 0.01901 Eigenvalues --- 0.01921 0.01929 0.02010 0.02058 0.02074 Eigenvalues --- 0.02075 0.02077 0.02079 0.02080 0.02080 Eigenvalues --- 0.02082 0.02083 0.02086 0.02088 0.02091 Eigenvalues --- 0.02096 0.02100 0.02106 0.02108 0.02109 Eigenvalues --- 0.02112 0.02112 0.02112 0.02115 0.02118 Eigenvalues --- 0.02125 0.02137 0.07483 0.09699 0.11865 Eigenvalues --- 0.12912 0.13746 0.17717 0.24765 0.24777 Eigenvalues --- 0.24797 0.24805 0.24812 0.24824 0.24830 Eigenvalues --- 0.24843 0.24890 0.24913 0.24919 0.24930 Eigenvalues --- 0.24944 0.24945 0.24953 0.24958 0.24962 Eigenvalues --- 0.24963 0.24965 0.24967 0.24968 0.24969 Eigenvalues --- 0.24971 0.24971 0.24976 0.24979 0.24981 Eigenvalues --- 0.24983 0.24985 0.24986 0.24988 0.24990 Eigenvalues --- 0.24992 0.24994 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25078 0.25573 0.25756 0.25813 Eigenvalues --- 0.28483 0.28565 0.28673 0.28736 0.28805 Eigenvalues --- 0.28813 0.28926 0.28968 0.40772 0.41118 Eigenvalues --- 0.41523 0.41529 0.41540 0.41555 0.41782 Eigenvalues --- 0.41957 0.44766 0.44878 0.44908 0.44929 Eigenvalues --- 0.44986 0.45075 0.45096 0.45117 0.45492 Eigenvalues --- 0.45502 0.45551 0.45582 0.46209 0.46288 Eigenvalues --- 0.46461 0.46616 0.58685 0.59038 0.59039 Eigenvalues --- 0.59044 0.59169 0.59172 0.59399 0.59429 Eigenvalues --- 0.59444 0.59447 0.59473 0.59486 0.59558 Eigenvalues --- 0.59647 0.59741 0.59786 RFO step: Lambda=-4.17457452D-02 EMin= 2.56600850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12834328 RMS(Int)= 0.00155448 Iteration 2 RMS(Cart)= 0.00345595 RMS(Int)= 0.00019058 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00019057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019057 ITry= 1 IFail=0 DXMaxC= 4.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65431 -0.00521 0.00000 -0.01007 -0.00993 2.64438 R2 2.63054 0.01417 0.00000 0.02879 0.02887 2.65941 R3 2.51710 0.03021 0.00000 0.04779 0.04779 2.56489 R4 2.65280 -0.00851 0.00000 -0.01775 -0.01788 2.63492 R5 2.64057 0.01244 0.00000 0.02375 0.02362 2.66420 R6 2.51997 0.02872 0.00000 0.04569 0.04569 2.56566 R7 2.64857 -0.00632 0.00000 -0.01344 -0.01343 2.63514 R8 3.34203 0.00773 0.00000 0.02357 0.02352 3.36555 R9 2.65385 -0.00487 0.00000 -0.00930 -0.00936 2.64449 R10 2.51291 0.03229 0.00000 0.05067 0.05067 2.56358 R11 3.33736 0.00956 0.00000 0.02893 0.02888 3.36624 R12 2.51349 0.03228 0.00000 0.05071 0.05071 2.56420 R13 3.95617 -0.00371 0.00000 -0.01264 -0.01269 3.94348 R14 3.97310 -0.00306 0.00000 -0.01018 -0.01015 3.96295 R15 2.65069 -0.00480 0.00000 -0.00942 -0.00938 2.64132 R16 2.65529 -0.00793 0.00000 -0.01681 -0.01678 2.63851 R17 3.33813 0.00974 0.00000 0.02933 0.02933 3.36746 R18 2.65267 -0.00618 0.00000 -0.01285 -0.01295 2.63972 R19 2.65252 -0.00605 0.00000 -0.01174 -0.01171 2.64081 R20 3.34709 0.00657 0.00000 0.02001 0.02001 3.36710 R21 2.63762 0.01365 0.00000 0.02792 0.02799 2.66561 R22 2.51146 0.03321 0.00000 0.05196 0.05196 2.56342 R23 2.63841 0.01034 0.00000 0.01954 0.01947 2.65787 R24 2.51604 0.03081 0.00000 0.04864 0.04864 2.56468 R25 2.51395 0.03175 0.00000 0.04991 0.04991 2.56386 R26 2.51110 0.03334 0.00000 0.05213 0.05213 2.56323 R27 2.65230 -0.00603 0.00000 -0.01187 -0.01189 2.64041 R28 2.65344 -0.00542 0.00000 -0.01113 -0.01117 2.64227 R29 3.34317 0.00747 0.00000 0.02274 0.02274 3.36591 R30 2.65502 -0.00697 0.00000 -0.01460 -0.01464 2.64038 R31 2.65030 -0.00534 0.00000 -0.01070 -0.01061 2.63969 R32 3.34058 0.00897 0.00000 0.02721 0.02721 3.36779 R33 2.63875 0.01281 0.00000 0.02593 0.02599 2.66474 R34 2.51360 0.03237 0.00000 0.05085 0.05085 2.56445 R35 2.63757 0.01000 0.00000 0.01928 0.01922 2.65679 R36 2.51419 0.03150 0.00000 0.04954 0.04954 2.56374 R37 2.51601 0.03048 0.00000 0.04812 0.04812 2.56414 R38 2.51221 0.03249 0.00000 0.05091 0.05091 2.56312 R39 3.95479 -0.00333 0.00000 -0.01086 -0.01082 3.94397 R40 3.34562 0.00686 0.00000 0.02088 0.02094 3.36656 R41 2.65037 -0.00609 0.00000 -0.01293 -0.01286 2.63751 R42 2.65475 -0.00629 0.00000 -0.01254 -0.01244 2.64231 R43 2.65225 -0.00480 0.00000 -0.00908 -0.00910 2.64315 R44 2.65239 -0.00760 0.00000 -0.01585 -0.01594 2.63645 R45 3.34064 0.00810 0.00000 0.02449 0.02455 3.36519 R46 2.63798 0.01300 0.00000 0.02487 0.02484 2.66282 R47 2.51709 0.03019 0.00000 0.04776 0.04776 2.56485 R48 2.63405 0.01351 0.00000 0.02746 0.02754 2.66159 R49 2.51383 0.03147 0.00000 0.04947 0.04947 2.56330 R50 2.51381 0.03194 0.00000 0.05021 0.05021 2.56402 R51 2.51705 0.03059 0.00000 0.04839 0.04839 2.56544 R52 3.96068 -0.00189 0.00000 -0.00665 -0.00667 3.95401 A1 2.10662 0.00078 0.00000 0.00394 0.00376 2.11038 A2 2.10028 -0.00351 0.00000 -0.01227 -0.01224 2.08804 A3 2.07451 0.00276 0.00000 0.00928 0.00930 2.08381 A4 2.10577 0.00239 0.00000 0.00883 0.00837 2.11414 A5 2.10916 -0.00467 0.00000 -0.01584 -0.01587 2.09329 A6 2.06747 0.00238 0.00000 0.00830 0.00827 2.07573 A7 2.06808 -0.00252 0.00000 -0.00746 -0.00769 2.06040 A8 2.09991 0.00397 0.00000 0.01766 0.01769 2.11759 A9 2.11148 -0.00123 0.00000 -0.00726 -0.00763 2.10385 A10 2.10675 0.00103 0.00000 0.00468 0.00411 2.11086 A11 2.07656 0.00210 0.00000 0.00722 0.00715 2.08371 A12 2.09886 -0.00301 0.00000 -0.01019 -0.01027 2.08859 A13 2.06663 -0.00249 0.00000 -0.00734 -0.00787 2.05876 A14 2.11303 -0.00093 0.00000 -0.00683 -0.00711 2.10592 A15 2.10109 0.00351 0.00000 0.01639 0.01669 2.11777 A16 2.10411 0.00130 0.00000 0.00531 0.00503 2.10914 A17 2.07140 0.00190 0.00000 0.00692 0.00688 2.07828 A18 2.10526 -0.00310 0.00000 -0.01037 -0.01041 2.09484 A19 1.74450 -0.00134 0.00000 0.00868 0.00819 1.75268 A20 1.70368 0.00977 0.00000 0.04953 0.04935 1.75303 A21 2.07052 -0.00317 0.00000 -0.01051 -0.01061 2.05991 A22 2.10093 0.00440 0.00000 0.01794 0.01829 2.11922 A23 2.11050 -0.00117 0.00000 -0.00684 -0.00716 2.10334 A24 2.06575 -0.00244 0.00000 -0.00708 -0.00735 2.05840 A25 2.11652 0.00120 0.00000 0.00096 0.00089 2.11741 A26 2.09656 0.00128 0.00000 0.00738 0.00763 2.10420 A27 2.10739 0.00085 0.00000 0.00436 0.00396 2.11135 A28 2.09790 -0.00222 0.00000 -0.00752 -0.00762 2.09029 A29 2.07595 0.00149 0.00000 0.00530 0.00521 2.08115 A30 2.09910 0.00300 0.00000 0.01087 0.01075 2.10984 A31 2.10467 -0.00368 0.00000 -0.01224 -0.01234 2.09232 A32 2.07729 0.00075 0.00000 0.00303 0.00293 2.08022 A33 2.10958 0.00113 0.00000 0.00481 0.00440 2.11397 A34 2.09214 -0.00098 0.00000 -0.00272 -0.00288 2.08926 A35 2.07905 0.00002 0.00000 0.00058 0.00042 2.07947 A36 2.10429 0.00114 0.00000 0.00573 0.00516 2.10945 A37 2.10494 -0.00337 0.00000 -0.01132 -0.01155 2.09338 A38 2.07177 0.00245 0.00000 0.00860 0.00837 2.08014 A39 2.06344 -0.00224 0.00000 -0.00642 -0.00670 2.05675 A40 2.08001 0.00051 0.00000 0.00362 0.00394 2.08395 A41 2.13444 0.00179 0.00000 0.00450 0.00432 2.13875 A42 2.06753 -0.00299 0.00000 -0.00970 -0.00985 2.05767 A43 2.10748 0.00060 0.00000 0.00053 0.00042 2.10790 A44 2.10543 0.00250 0.00000 0.01052 0.01061 2.11604 A45 2.10740 0.00086 0.00000 0.00433 0.00388 2.11128 A46 2.10070 -0.00239 0.00000 -0.00820 -0.00829 2.09241 A47 2.07381 0.00166 0.00000 0.00566 0.00557 2.07938 A48 2.10890 0.00103 0.00000 0.00461 0.00426 2.11317 A49 2.08943 -0.00017 0.00000 -0.00003 -0.00018 2.08925 A50 2.08233 -0.00069 0.00000 -0.00201 -0.00217 2.08017 A51 2.10241 0.00258 0.00000 0.00974 0.00949 2.11190 A52 2.09951 -0.00268 0.00000 -0.00886 -0.00894 2.09057 A53 2.07914 0.00019 0.00000 0.00101 0.00092 2.08006 A54 2.10717 0.00124 0.00000 0.00530 0.00505 2.11222 A55 2.10145 -0.00277 0.00000 -0.00950 -0.00957 2.09189 A56 2.07324 0.00162 0.00000 0.00562 0.00555 2.07879 A57 1.75312 0.00992 0.00000 0.02542 0.02538 1.77850 A58 1.75361 -0.00514 0.00000 -0.00486 -0.00458 1.74904 A59 2.10989 0.00132 0.00000 0.00072 0.00057 2.11046 A60 2.10178 0.00162 0.00000 0.01016 0.01012 2.11190 A61 2.06833 -0.00275 0.00000 -0.00842 -0.00871 2.05962 A62 2.06857 -0.00258 0.00000 -0.00733 -0.00792 2.06065 A63 2.10259 0.00394 0.00000 0.01717 0.01720 2.11979 A64 2.11092 -0.00129 0.00000 -0.00833 -0.00829 2.10263 A65 2.10556 0.00145 0.00000 0.00685 0.00640 2.11196 A66 2.10137 -0.00285 0.00000 -0.00950 -0.00964 2.09173 A67 2.07265 0.00159 0.00000 0.00585 0.00572 2.07837 A68 2.10394 0.00159 0.00000 0.00596 0.00582 2.10975 A69 2.10435 -0.00393 0.00000 -0.01335 -0.01335 2.09099 A70 2.07351 0.00236 0.00000 0.00829 0.00829 2.08180 A71 2.10778 0.00086 0.00000 0.00386 0.00346 2.11125 A72 2.09624 -0.00237 0.00000 -0.00808 -0.00814 2.08809 A73 2.07843 0.00159 0.00000 0.00545 0.00539 2.08382 A74 2.10276 0.00198 0.00000 0.00805 0.00754 2.11030 A75 2.10580 -0.00363 0.00000 -0.01258 -0.01254 2.09326 A76 2.07373 0.00174 0.00000 0.00578 0.00582 2.07955 A77 1.69667 0.01646 0.00000 0.06801 0.06837 1.76504 A78 1.71811 0.01207 0.00000 0.04866 0.04861 1.76672 A79 1.72811 0.00815 0.00000 0.03865 0.03860 1.76671 A80 1.76232 0.01000 0.00000 0.02334 0.02280 1.78512 D1 0.10128 -0.00142 0.00000 -0.02911 -0.02908 0.07220 D2 -3.13190 0.00130 0.00000 0.00668 0.00700 -3.12490 D3 -3.10502 -0.00081 0.00000 -0.01151 -0.01158 -3.11660 D4 -0.05501 0.00191 0.00000 0.02428 0.02450 -0.03051 D5 -0.09202 0.00234 0.00000 0.04392 0.04426 -0.04775 D6 3.09781 -0.00038 0.00000 0.00341 0.00345 3.10126 D7 3.11334 0.00197 0.00000 0.02736 0.02759 3.14093 D8 0.01998 -0.00075 0.00000 -0.01315 -0.01322 0.00676 D9 -0.09322 0.00461 0.00000 0.06632 0.06615 -0.02707 D10 3.12306 0.00308 0.00000 0.03161 0.03182 -3.12831 D11 3.09168 0.00176 0.00000 0.03072 0.03074 3.12242 D12 0.02478 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-0.00435 -0.00422 0.05736 D49 1.41466 -0.00367 0.00000 -0.03778 -0.03774 1.37692 D50 -1.82864 -0.00334 0.00000 -0.02348 -0.02342 -1.85206 D51 0.08719 -0.00355 0.00000 -0.05213 -0.05243 0.03477 D52 -3.12508 -0.00015 0.00000 -0.00398 -0.00393 -3.12900 D53 -3.12116 -0.00137 0.00000 -0.01570 -0.01586 -3.13702 D54 -0.05024 0.00203 0.00000 0.03245 0.03264 -0.01760 D55 -0.12309 0.00177 0.00000 0.03719 0.03738 -0.08570 D56 3.09337 -0.00085 0.00000 -0.00396 -0.00378 3.08959 D57 3.08830 0.00079 0.00000 0.01065 0.01061 3.09891 D58 0.02156 -0.00183 0.00000 -0.03049 -0.03055 -0.00898 D59 0.09420 -0.00359 0.00000 -0.05177 -0.05171 0.04249 D60 -3.10223 -0.00069 0.00000 -0.01310 -0.01310 -3.11533 D61 3.12794 -0.00291 0.00000 -0.03420 -0.03424 3.09370 D62 -0.06849 -0.00002 0.00000 0.00447 0.00438 -0.06412 D63 -0.12217 0.00344 0.00000 0.05269 0.05253 -0.06964 D64 3.09619 0.00089 0.00000 0.01361 0.01345 3.10964 D65 3.13083 0.00284 0.00000 0.03463 0.03453 -3.11782 D66 0.06601 0.00028 0.00000 -0.00445 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-3.08677 0.00026 0.00000 -0.00533 -0.00554 -3.09231 D86 -0.01503 0.00161 0.00000 0.02530 0.02525 0.01022 D87 -1.62561 -0.00220 0.00000 -0.00645 -0.00630 -1.63191 D88 1.72925 0.00207 0.00000 0.03272 0.03269 1.76195 D89 -1.49936 0.00454 0.00000 0.06582 0.06591 -1.43345 D90 -3.10500 -0.00002 0.00000 -0.00910 -0.00910 -3.11410 D91 -0.05568 0.00243 0.00000 0.03204 0.03187 -0.02380 D92 0.12198 -0.00265 0.00000 -0.04248 -0.04226 0.07972 D93 -3.11188 -0.00021 0.00000 -0.00135 -0.00128 -3.11316 D94 3.13453 -0.00102 0.00000 -0.00225 -0.00224 3.13229 D95 0.05035 -0.00178 0.00000 -0.02106 -0.02102 0.02932 D96 -0.09204 0.00159 0.00000 0.03050 0.03046 -0.06158 D97 3.10696 0.00083 0.00000 0.01169 0.01168 3.11864 D98 -0.07836 0.00368 0.00000 0.05661 0.05650 -0.02186 D99 3.10483 0.00125 0.00000 0.02175 0.02179 3.12662 D100 3.11319 0.00210 0.00000 0.02266 0.02239 3.13558 D101 0.01319 -0.00032 0.00000 -0.01220 -0.01231 0.00088 D102 0.10792 -0.00466 0.00000 -0.06824 -0.06804 0.03988 D103 -3.07940 -0.00219 0.00000 -0.03593 -0.03583 -3.11523 D104 -3.08387 -0.00292 0.00000 -0.03337 -0.03352 -3.11740 D105 0.01199 -0.00045 0.00000 -0.00105 -0.00131 0.01068 D106 1.22404 0.00074 0.00000 -0.00050 -0.00041 1.22363 D107 -1.86637 -0.00084 0.00000 -0.03533 -0.03536 -1.90174 D108 -0.13220 0.00384 0.00000 0.06124 0.06150 -0.07070 D109 3.05429 0.00156 0.00000 0.02999 0.03001 3.08430 D110 3.10017 0.00167 0.00000 0.02157 0.02164 3.12180 D111 0.00347 -0.00062 0.00000 -0.00968 -0.00985 -0.00638 D112 0.07216 -0.00209 0.00000 -0.03811 -0.03835 0.03380 D113 -3.11062 0.00021 0.00000 -0.00391 -0.00405 -3.11467 D114 -3.12584 -0.00155 0.00000 -0.02033 -0.02037 3.13697 D115 -0.02543 0.00076 0.00000 0.01386 0.01393 -0.01150 D116 1.38212 0.00262 0.00000 0.02801 0.02809 1.41021 Item Value Threshold Converged? Maximum Force 0.033343 0.000450 NO RMS Force 0.008988 0.000300 NO Maximum Displacement 0.434579 0.001800 NO RMS Displacement 0.129147 0.001200 NO Predicted change in Energy=-2.445751D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:50:48 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321368 -0.449926 -4.591761 2 6 0 0.623474 1.329976 -3.719249 3 6 0 -1.710178 0.624297 -3.783652 4 6 0 0.031186 -0.652858 -4.923284 5 6 0 1.018004 0.245280 -4.501531 6 6 0 -0.731675 1.536347 -3.389691 7 16 0 -3.415503 0.877057 -3.336609 8 16 0 2.736090 -0.014757 -4.893604 9 6 0 3.300756 -0.785229 -2.046940 10 6 0 3.482427 0.510396 0.481695 11 6 0 4.506437 -0.230853 -1.608039 12 6 0 2.196591 -0.711900 -1.195515 13 6 0 2.274829 -0.027988 0.031003 14 6 0 4.591765 0.429047 -0.364258 15 6 0 -3.651304 -0.265957 -0.553398 16 6 0 -3.466810 0.510200 2.181844 17 6 0 -4.721631 -0.460287 0.323485 18 6 0 -2.477048 0.290660 -0.037310 19 6 0 -2.403942 0.719921 1.299470 20 6 0 -4.636375 -0.059050 1.672627 21 16 0 3.584187 1.391531 2.027020 22 16 0 3.634119 -0.170289 3.410508 23 6 0 1.900368 -0.305049 3.797438 24 6 0 -0.865939 -0.535585 4.425418 25 6 0 1.113576 -1.305951 3.225466 26 6 0 1.302280 0.547499 4.730475 27 6 0 -0.071026 0.445995 5.026219 28 6 0 -0.264774 -1.394196 3.504644 29 16 0 3.178633 -1.618763 -3.617217 30 16 0 -3.360092 1.039764 3.880155 31 16 0 -2.601481 -0.681458 4.796630 32 16 0 -3.776263 -0.854832 -2.229749 33 9 0 2.039912 1.515897 5.328837 34 9 0 -0.626796 1.309260 5.913267 35 9 0 5.776544 0.966631 0.019325 36 9 0 -1.263849 1.305589 1.744791 37 9 0 -1.401750 0.461416 -0.846713 38 9 0 -1.070202 2.611104 -2.633701 39 9 0 1.550752 2.213783 -3.269407 40 9 0 -5.870288 -1.025744 -0.126435 41 9 0 -5.700704 -0.259596 2.489113 42 9 0 -1.007511 -2.340836 2.875982 43 9 0 1.664385 -2.175097 2.340397 44 9 0 1.163769 0.073477 0.803002 45 9 0 1.014697 -1.262617 -1.572013 46 9 0 5.605199 -0.294852 -2.400965 47 9 0 -2.252604 -1.340596 -5.018042 48 9 0 0.379132 -1.730860 -5.669729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.777002 0.000000 3 C 1.399346 2.438865 0.000000 4 C 1.407299 2.394187 2.441769 0.000000 5 C 2.442154 1.394340 2.846398 1.399406 0.000000 6 C 2.395411 1.409832 1.394456 2.779655 2.442216 7 S 2.778793 4.082265 1.780974 4.091191 4.627329 8 S 4.091876 2.765966 4.627060 2.779309 1.781337 9 C 5.287020 3.799810 5.487476 4.356715 3.506839 10 C 7.052562 5.147160 6.720812 6.517517 5.565627 11 C 6.550870 4.687302 6.641602 5.585410 4.557209 12 C 4.896851 3.607380 4.873060 4.311464 3.637993 13 C 5.872020 4.316878 5.554939 5.474427 4.711491 14 C 7.321853 5.273991 7.172508 6.538663 5.470152 15 C 4.665922 5.553678 3.872346 5.727681 6.136086 16 C 7.169832 7.226711 6.219801 8.004469 8.053027 17 C 5.976750 6.936778 5.207086 7.082015 7.531402 18 C 4.756794 4.924438 3.838552 5.572630 5.669807 19 C 6.103042 5.892789 5.131138 6.821806 6.751786 20 C 7.098212 7.659486 6.229010 8.102146 8.377639 21 S 8.441783 6.464459 7.898282 8.069081 7.107824 22 S 9.416547 7.883414 8.997156 9.092089 8.343687 23 C 8.987727 7.797714 8.448234 8.925570 8.363869 24 C 9.029080 8.487301 8.333481 9.392381 9.156932 25 C 8.232301 7.444285 7.799178 8.246225 7.881747 26 C 9.735630 8.512984 9.031676 9.810790 9.241325 27 C 9.740204 8.817424 8.962837 10.010521 9.591887 28 C 8.219478 7.771405 7.699531 8.465645 8.272378 29 S 4.750361 3.903116 5.381403 3.541921 2.987471 30 S 8.840188 8.585101 7.850399 9.584689 9.489551 31 S 9.478090 9.325578 8.724716 10.070178 10.020744 32 S 3.430679 5.133194 2.978447 4.668254 5.418140 33 F 10.657436 9.160171 9.894220 10.669792 9.964683 34 F 10.673930 9.713340 9.781264 11.032392 10.597425 35 F 8.581906 6.376762 8.404215 7.749920 6.603195 36 F 6.575488 5.780858 5.588117 7.069360 6.734066 37 F 3.855177 3.620413 2.957578 4.462437 4.388578 38 F 3.642388 2.385003 2.383140 4.136265 3.666949 39 F 4.134374 1.357689 3.663957 3.641706 2.382636 40 F 6.400264 7.786313 5.779653 7.614210 8.258664 41 F 8.327881 9.003651 7.486865 9.378318 9.709018 42 F 7.709815 7.722179 7.323693 8.047156 8.075791 43 F 7.742464 7.077312 7.531816 7.599053 7.286151 44 F 5.962661 4.724559 5.440622 5.882232 5.309315 45 F 3.903402 3.388985 3.984563 3.545437 3.294820 46 F 7.266427 5.403288 7.501426 6.128611 5.074098 47 F 1.357279 4.134082 2.383012 2.386977 3.671330 48 F 2.386317 3.637691 3.670050 1.356590 2.382850 6 7 8 9 10 6 C 0.000000 7 S 2.764130 0.000000 8 S 4.085716 6.407938 0.000000 9 C 4.842850 7.038081 3.002661 0.000000 10 C 5.813679 7.892739 5.452215 2.847042 0.000000 11 C 5.808192 8.183676 3.738417 1.397724 2.442342 12 C 4.294620 6.213266 3.801701 1.396238 2.441397 13 C 4.815325 6.673814 4.946180 2.437988 1.396880 14 C 6.222409 8.552890 4.914821 2.443888 1.397457 15 C 4.451639 3.018004 7.726532 7.129618 7.250121 16 C 6.290941 5.530872 9.424093 8.084597 7.154188 17 C 5.804651 4.109836 9.112306 8.371571 8.262798 18 C 3.979512 3.479933 7.131176 6.211213 5.986067 19 C 5.044924 4.747755 8.081699 6.782884 5.946596 20 C 6.589312 5.240159 9.872719 8.795485 8.225420 21 S 6.927366 8.833395 7.112803 4.627718 1.781792 22 S 8.259266 9.814158 8.353977 5.502092 3.010695 23 C 7.872307 8.974993 8.735955 6.028964 3.763244 24 C 8.086214 8.291255 10.004502 7.701629 5.962828 25 C 7.432625 8.266736 8.379680 5.731769 4.054486 26 C 8.429228 9.351147 9.746530 7.190509 4.775620 27 C 8.511925 9.017108 10.319646 7.931860 5.769218 28 C 7.505860 7.866921 9.024335 6.626004 5.177568 29 S 5.029612 7.056238 2.097104 1.781983 4.628898 30 S 7.746342 7.218811 10.735655 9.100986 7.658317 31 S 8.685084 8.321129 11.083086 9.037789 7.553351 32 S 4.041376 2.086799 7.086085 7.079722 7.867933 33 F 9.148489 10.259612 10.359821 7.828601 5.156226 34 F 9.306320 9.670775 11.395196 9.120167 6.857541 35 F 7.369049 9.785911 5.860406 3.669876 2.384304 36 F 5.167143 5.534789 7.862005 6.291611 4.975428 37 F 2.840988 3.229171 5.807391 5.010811 5.061843 38 F 1.356916 3.000239 5.146860 5.566385 5.902974 39 F 2.383876 5.143447 3.001572 3.681170 4.550128 40 F 6.604430 4.466749 9.890285 9.373059 9.497517 41 F 7.904239 6.360281 11.213561 10.093480 9.431464 42 F 7.373418 7.399295 8.932618 6.724302 5.832811 43 F 7.235318 8.206663 7.625378 4.884482 3.737903 44 F 4.828185 6.225099 5.910271 3.664186 2.381242 45 F 3.766692 5.226728 3.943770 2.383175 3.667558 46 F 6.669845 9.144499 3.810969 2.382490 3.669375 47 F 3.638894 3.016212 5.163371 6.322633 8.158667 48 F 4.136074 5.161776 3.017057 4.749179 7.245253 11 12 13 14 15 11 C 0.000000 12 C 2.395197 0.000000 13 C 2.776272 1.406487 0.000000 14 C 1.410582 2.780218 2.394432 0.000000 15 C 8.225705 5.899920 5.959631 8.274478 0.000000 16 C 8.859178 6.706281 6.154850 8.451619 2.849211 17 C 9.430835 7.087486 7.015902 9.381005 1.397243 18 C 7.176923 4.918278 4.763038 7.077723 1.398229 19 C 7.557177 5.425861 4.905026 7.196702 2.441513 20 C 9.715106 7.439212 7.103564 9.462859 2.443023 21 S 4.086115 4.090792 2.777326 2.767635 7.858635 22 S 5.094155 4.855438 3.645404 3.940196 8.294522 23 C 6.001356 5.018253 3.795130 5.010212 7.053536 24 C 8.084422 6.403520 5.425215 7.325165 5.711354 25 C 6.002509 4.590305 3.631294 5.290949 6.169723 26 C 7.144873 6.123989 4.833433 6.065563 7.288280 27 C 8.088552 6.722558 5.538942 7.127352 6.667637 28 C 7.089242 5.349332 4.514675 6.471367 5.404555 29 S 2.779596 2.766125 4.081291 4.095389 7.606912 30 S 9.675588 7.727061 6.907126 9.034381 4.630993 31 S 9.578378 7.676472 6.849571 8.922487 5.467867 32 S 8.329405 6.063419 6.512326 8.669043 1.781163 33 F 7.566712 6.895999 5.523207 6.332814 8.376492 34 F 9.235370 7.911472 6.693929 8.210692 7.310726 35 F 2.386515 4.136347 3.640249 1.356404 9.525313 36 F 6.848235 4.968934 4.151836 6.285271 3.667611 37 F 5.997126 3.800840 3.811447 6.012988 2.382352 38 F 6.342523 4.876748 5.025404 6.478396 4.389445 39 F 4.180007 3.643865 4.054939 4.568690 6.370809 40 F 10.512060 8.143461 8.207510 10.565393 2.384002 41 F 10.998782 8.726301 8.348956 10.702844 3.668372 42 F 7.413642 5.431095 4.921070 7.037279 4.801605 43 F 5.239035 3.863530 3.211856 4.760911 6.346291 44 F 4.132694 2.382773 1.356735 3.638693 5.013976 45 F 3.641165 1.357171 2.383674 4.137126 4.878778 46 F 1.356505 3.639457 4.132439 2.387311 9.439130 47 F 7.651423 5.899347 6.907491 8.463730 4.800443 48 F 5.981805 4.935587 6.244340 7.110520 6.675867 16 17 18 19 20 16 C 0.000000 17 C 2.443342 0.000000 18 C 2.439769 2.394211 0.000000 19 C 1.397231 2.777970 1.405913 0.000000 20 C 1.396864 1.410121 2.776486 2.393699 0.000000 21 S 7.107551 8.678587 6.497072 6.069438 8.355083 22 S 7.238500 8.912484 7.031805 6.458107 8.451845 23 C 5.664043 7.479527 5.849952 5.081092 6.877816 24 C 3.590518 5.630087 4.816046 3.703147 4.692668 25 C 5.036615 6.571627 5.107588 4.492945 6.085064 26 C 5.407507 7.531580 6.089422 5.053475 6.707157 27 C 4.430118 6.675716 5.608244 4.405246 5.687184 28 C 3.953424 5.554776 4.503148 3.729387 4.924408 29 S 9.073231 8.904234 6.960485 7.797974 9.565014 30 S 1.782157 4.093145 4.085028 2.770641 2.776593 31 S 3.000992 4.955097 4.932290 3.772667 3.779892 32 S 4.628307 2.751071 2.794083 4.101036 4.074506 33 F 6.421758 8.641603 7.120370 6.051216 7.773103 34 F 4.756858 7.151547 6.314297 4.979226 5.994333 35 F 9.503915 10.599070 8.281420 8.283718 10.593125 36 F 2.382582 4.134572 2.382817 1.356883 3.638870 37 F 3.665926 3.638752 1.356671 2.382712 4.132887 38 F 5.774687 5.613495 3.755652 4.563472 6.196109 39 F 7.602254 7.707290 5.510719 6.224618 8.238325 40 F 3.669329 1.357049 3.640733 4.134743 2.386139 41 F 2.382704 2.385122 4.132500 3.639140 1.356343 42 F 3.828628 4.883277 4.191847 3.715326 4.452333 43 F 5.793542 6.913010 5.374469 5.100583 6.680056 44 F 4.851206 5.928977 3.742838 3.659636 5.866471 45 F 6.108865 6.094432 4.118284 4.884973 6.626528 46 F 10.195666 10.681452 8.441113 8.880840 11.024499 47 F 7.532469 5.950038 5.245860 6.646773 7.217324 48 F 9.025565 7.971872 6.630870 7.894401 9.047676 21 22 23 24 25 21 S 0.000000 22 S 2.087059 0.000000 23 C 2.974559 1.781507 0.000000 24 C 5.410148 4.627527 2.846043 0.000000 25 C 3.849234 2.770760 1.395708 2.439637 0.000000 26 C 3.637053 2.773988 1.398251 2.442807 2.394982 27 C 4.821806 4.088818 2.441386 1.398695 2.777645 28 C 4.975756 4.087564 2.441273 1.395148 1.409105 29 S 6.409662 7.189886 7.637861 9.067294 7.154343 30 S 7.195891 7.113634 5.430268 2.999973 5.093594 31 S 7.087348 6.408224 4.626739 1.780781 4.081690 32 S 8.794456 9.337819 8.297794 7.270705 7.339850 33 F 3.647225 3.010766 2.383380 3.669974 3.639381 34 F 5.730799 5.158320 3.670052 2.382087 4.134307 35 F 3.002967 4.169255 5.560219 8.111281 6.098134 36 F 4.857004 5.379863 4.101193 3.276281 3.829450 37 F 5.829496 6.624421 5.749747 5.392260 5.102264 38 F 6.698733 8.148574 7.660795 7.731400 7.378486 39 F 5.732634 7.392258 7.510462 8.521135 7.400205 40 F 9.993381 10.177206 8.734945 6.782560 7.751651 41 F 9.441872 9.380611 7.712981 5.215400 6.933360 42 F 5.977875 5.151866 3.667325 2.383217 2.385819 43 F 4.062595 3.007365 2.382381 3.665768 1.357259 44 F 3.015611 3.600159 3.106849 4.196733 2.788131 45 F 5.157501 5.734114 5.525609 6.327286 4.798693 46 F 5.151256 6.137906 7.221224 9.409202 7.270057 47 F 9.548065 10.347153 9.799603 9.578612 8.904369 48 F 8.902901 9.771439 9.694036 10.241624 8.935572 26 27 28 29 30 26 C 0.000000 27 C 1.408452 0.000000 28 C 2.780018 2.395628 0.000000 29 S 8.825948 9.462162 7.913810 0.000000 30 S 4.764775 3.533267 3.955523 10.297246 0.000000 31 S 4.093172 2.779759 2.763588 10.250907 2.092373 32 S 8.729425 8.250455 6.745720 7.132969 6.410430 33 F 1.356441 2.385859 4.136170 9.547496 5.611187 34 F 2.387595 1.356820 3.638846 10.671679 3.417174 35 F 6.510733 7.715836 7.363320 5.163123 9.919146 36 F 4.009243 3.595761 3.374030 7.552392 3.004109 37 F 6.198727 6.021827 4.865216 5.743061 5.149065 38 F 8.007386 8.022496 7.373631 6.075498 7.081174 39 F 8.175350 8.635546 7.886788 4.178442 8.752767 40 F 8.803999 7.896030 6.688966 9.717006 5.159473 41 F 7.397086 6.215145 5.645171 10.861732 3.016918 42 F 4.137240 3.642382 1.357572 7.759306 4.239275 43 F 3.640896 4.134661 2.384729 6.172165 6.160483 44 F 3.958400 4.415773 3.390232 5.144093 5.555888 45 F 6.563580 6.901798 5.237061 2.998720 7.359746 46 F 8.371506 9.377177 8.398891 3.019972 11.027697 47 F 10.546833 10.432563 8.751601 5.615872 9.277421 48 F 10.686785 10.924497 9.203101 3.473122 10.623484 31 32 33 34 35 31 S 0.000000 32 S 7.126021 0.000000 33 F 5.162764 9.827536 0.000000 34 F 3.018148 8.995062 2.737806 0.000000 35 F 9.784178 9.981592 6.515753 8.709690 0.000000 36 F 3.879606 5.174612 4.878981 4.216875 7.256670 37 F 5.881568 3.046902 7.148034 6.856874 7.247976 38 F 8.270164 4.415728 8.618255 8.656909 7.524677 39 F 9.522837 6.234932 8.640378 9.480579 5.498041 40 F 5.919476 2.972891 9.939375 8.332133 11.816915 41 F 3.886873 5.130832 8.434070 6.319072 11.803842 42 F 2.997193 5.995222 5.493421 4.763743 8.069896 43 F 5.144089 7.227031 4.763951 5.491417 5.671655 44 F 5.540406 5.870541 4.830258 5.554106 4.763356 45 F 7.346707 4.853061 7.509523 8.083221 5.493367 46 F 10.922657 9.399719 8.702869 10.513676 2.734685 47 F 9.842965 3.214355 11.560413 11.364792 9.755284 48 F 10.932976 5.465180 11.587410 12.017487 8.293000 36 37 38 39 40 36 F 0.000000 37 F 2.729018 0.000000 38 F 4.573081 2.815032 0.000000 39 F 5.821424 4.202083 2.726057 0.000000 40 F 5.491437 4.764271 6.523333 8.685888 0.000000 41 F 4.763350 5.488953 7.478349 9.584455 2.730720 42 F 3.826450 4.676163 7.408256 8.065672 5.864347 43 F 4.587426 5.148791 7.424779 7.123558 8.011090 44 F 2.880694 3.074726 4.820903 4.616836 7.179839 45 F 4.773745 3.055743 4.525450 3.905619 7.039092 46 F 8.181230 7.216991 7.284210 4.846233 11.721539 47 F 7.329109 4.622897 4.764355 5.491525 6.092174 48 F 8.178907 5.589194 5.492785 4.763870 8.383349 41 42 43 44 45 41 F 0.000000 42 F 5.148523 0.000000 43 F 7.611557 2.730082 0.000000 44 F 7.076362 3.852351 2.769528 0.000000 45 F 7.911726 5.003653 4.069602 2.729114 0.000000 46 F 12.318179 8.704031 6.445607 5.488840 4.764078 47 F 8.331586 8.053965 8.377697 6.896067 4.749363 48 F 10.280843 8.678941 8.124736 6.765170 4.173065 46 47 48 46 F 0.000000 47 F 8.347917 0.000000 48 F 6.329195 2.739167 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.81D-02 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 6 0 3.792534 2.931878 -0.241723 2 6 0 3.647133 0.744842 1.463407 3 6 0 2.866893 2.960438 0.807344 4 6 0 4.605353 1.803641 -0.458283 5 6 0 4.551196 0.701809 0.402746 6 6 0 2.835082 1.876099 1.683532 7 16 0 1.815176 4.372354 1.076146 8 16 0 5.556765 -0.741948 0.124255 9 6 0 3.142973 -2.288542 -0.768847 10 6 0 0.822842 -3.430406 0.422280 11 6 0 3.163684 -3.588723 -0.256271 12 6 0 1.942564 -1.578123 -0.707184 13 6 0 0.811910 -2.124633 -0.073817 14 6 0 2.020312 -4.147381 0.352287 15 6 0 -0.823996 3.605255 -0.170722 16 6 0 -3.319810 2.401901 0.493246 17 6 0 -2.027734 4.283696 -0.378134 18 6 0 -0.886650 2.305806 0.341676 19 6 0 -2.114172 1.731904 0.716398 20 6 0 -3.261437 3.694880 -0.032137 21 16 0 -0.601095 -4.122572 1.239650 22 16 0 -1.822220 -4.626418 -0.376149 23 6 0 -2.817221 -3.153183 -0.491556 24 6 0 -4.414208 -0.805936 -0.691617 25 6 0 -2.546718 -2.178574 -1.453308 26 6 0 -3.929619 -2.968790 0.335290 27 6 0 -4.707933 -1.798059 0.249534 28 6 0 -3.311891 -0.997499 -1.525066 29 16 0 4.581186 -1.569844 -1.537274 30 16 0 -4.873746 1.660445 0.953262 31 16 0 -5.394942 0.675113 -0.817472 32 16 0 0.704548 4.357540 -0.690494 33 9 0 -4.241820 -3.906351 1.264507 34 9 0 -5.762311 -1.636426 1.088058 35 9 0 2.085197 -5.407232 0.850682 36 9 0 -2.124535 0.489277 1.261287 37 9 0 0.256921 1.598698 0.522779 38 9 0 1.976393 1.877090 2.734187 39 9 0 3.545341 -0.311522 2.310196 40 9 0 -2.016851 5.535305 -0.902480 41 9 0 -4.406672 4.390171 -0.243498 42 9 0 -2.974062 -0.044765 -2.431250 43 9 0 -1.495836 -2.336131 -2.297686 44 9 0 -0.318078 -1.379514 0.019221 45 9 0 1.872545 -0.323126 -1.219036 46 9 0 4.307481 -4.315950 -0.310809 47 9 0 3.871178 3.983477 -1.096218 48 9 0 5.458743 1.790493 -1.512744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0591726 0.0468339 0.0293976 Leave Link 202 at Mon Sep 24 18:50:49 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9081.6273066479 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:50:49 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.77D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:50:49 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:50:49 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999403 0.007826 -0.004076 0.033418 Ang= 3.96 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.55804936116 Leave Link 401 at Mon Sep 24 18:51:04 2018, MaxMem= 262144000 cpu: 14.6 elap: 14.7 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.72309246840 DIIS: error= 5.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.72309246840 IErMin= 1 ErrMin= 5.98D-03 ErrMax= 5.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.651 Goal= None Shift= 0.000 GapD= 0.651 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.52D-04 MaxDP=2.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 8.52D-04 CP: 1.00D+00 E= -5611.76044132521 Delta-E= -0.037348856804 Rises=F Damp=F DIIS: error= 2.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76044132521 IErMin= 2 ErrMin= 2.10D-03 ErrMax= 2.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 Coeff-Com: -0.424D+00 0.142D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.415D+00 0.141D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=1.08D-02 DE=-3.73D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 1.50D+00 E= -5611.76624741664 Delta-E= -0.005806091429 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76624741664 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.419D-01-0.243D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.417D-01-0.242D+00 0.120D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.32D-05 MaxDP=2.95D-03 DE=-5.81D-03 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 3.76D-05 CP: 1.00D+00 1.56D+00 1.45D+00 E= -5611.76644241025 Delta-E= -0.000194993610 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76644241025 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 5.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.297D-01-0.107D+00 0.747D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.296D-01-0.107D+00 0.746D-01 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=1.11D-03 DE=-1.95D-04 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 1.57D+00 1.65D+00 1.06D+00 E= -5611.76646392685 Delta-E= -0.000021516600 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76646392685 IErMin= 5 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.397D-01-0.216D+00 0.376D-01 0.115D+01 Coeff: -0.637D-02 0.397D-01-0.216D+00 0.376D-01 0.115D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=5.96D-04 DE=-2.15D-05 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: RMSU= 3.76D-06 CP: 1.00D+00 1.58D+00 1.73D+00 1.29D+00 1.35D+00 E= -5611.76646802084 Delta-E= -0.000004093989 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76646802084 IErMin= 6 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.982D-02-0.267D-01-0.456D-01 0.114D+00 0.950D+00 Coeff: -0.222D-02 0.982D-02-0.267D-01-0.456D-01 0.114D+00 0.950D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.19D-04 DE=-4.09D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -5611.76647831608 Delta-E= -0.000010295244 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76647831608 IErMin= 1 ErrMin= 5.94D-06 ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.19D-04 DE=-1.03D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 E= -5611.76647835871 Delta-E= -0.000000042626 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76647835871 IErMin= 2 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D+00 0.882D+00 Coeff: 0.118D+00 0.882D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=1.89D-05 DE=-4.26D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 1.00D+00 1.13D+00 E= -5611.76647836687 Delta-E= -0.000000008164 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76647836687 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D+00 0.138D+00 0.100D+01 Coeff: -0.143D+00 0.138D+00 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=1.55D-05 DE=-8.16D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.37D+00 1.22D+00 E= -5611.76647836997 Delta-E= -0.000000003103 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76647836997 IErMin= 4 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 8.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.182D+00-0.306D+00 0.147D+01 Coeff: 0.227D-01-0.182D+00-0.306D+00 0.147D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.11D-05 DE=-3.10D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.07D-08 CP: 1.00D+00 1.49D+00 1.51D+00 1.58D+00 E= -5611.76647837061 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76647837061 IErMin= 5 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-12 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01-0.408D-01-0.121D+00 0.265D+00 0.884D+00 Coeff: 0.128D-01-0.408D-01-0.121D+00 0.265D+00 0.884D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=1.38D-06 DE=-6.33D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.50D+00 1.54D+00 1.70D+00 1.02D+00 E= -5611.76647837064 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76647837064 IErMin= 6 ErrMin= 3.97D-08 ErrMax= 3.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 6.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.326D-01 0.618D-01-0.238D+00-0.171D+00 0.132D+01 Coeff: -0.553D-02 0.326D-01 0.618D-01-0.238D+00-0.171D+00 0.132D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=4.26D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 1.50D+00 1.55D+00 1.73D+00 1.20D+00 CP: 1.48D+00 E= -5611.76647837063 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5611.76647837064 IErMin= 7 ErrMin= 1.38D-08 ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-14 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-03 0.263D-02 0.720D-02-0.136D-01-0.645D-01-0.416D-01 Coeff-Com: 0.111D+01 Coeff: -0.864D-03 0.263D-02 0.720D-02-0.136D-01-0.645D-01-0.416D-01 Coeff: 0.111D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=9.39D-08 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76647837 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0118 KE= 5.546140400195D+03 PE=-3.148852954837D+04 EE= 1.124899536316D+04 Leave Link 502 at Mon Sep 24 18:51:48 2018, MaxMem= 262144000 cpu: 43.0 elap: 44.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:51:48 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:51:49 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:52:18 2018, MaxMem= 262144000 cpu: 29.5 elap: 29.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.79043776D-02 3.51947043D-02 1.04366805D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006425256 -0.003793391 0.002717065 2 6 -0.004632756 0.005058589 -0.002528814 3 6 -0.000948785 0.001821777 -0.005617788 4 6 -0.005999408 0.003249957 -0.002427218 5 6 0.000725283 -0.006513739 0.005101132 6 6 0.005298849 -0.002418889 0.003261861 7 16 0.000660126 -0.001547171 0.002956388 8 16 0.001112416 -0.002377873 0.005160946 9 6 0.002655072 -0.001952692 -0.000692285 10 6 -0.001007539 0.003691425 -0.001526974 11 6 -0.001060473 0.006690372 0.002191008 12 6 -0.002103892 0.007098814 0.001831766 13 6 0.000678770 -0.007688730 -0.001107277 14 6 0.001051924 -0.007312275 -0.002449594 15 6 0.002541240 -0.003862184 0.001015117 16 6 -0.002350391 0.002964314 0.000496868 17 6 -0.001522119 0.005730145 0.003403772 18 6 -0.002062567 0.006664171 0.002435209 19 6 0.001988000 -0.005771950 -0.003018309 20 6 0.001464094 -0.006191826 -0.003408828 21 16 0.000850698 0.000367164 0.001444450 22 16 -0.000902160 0.000668240 -0.003213420 23 6 0.001030956 -0.003363669 0.005127166 24 6 -0.001626687 0.006572828 -0.004071594 25 6 -0.005495700 0.002119108 -0.003439347 26 6 -0.007244550 0.003000787 -0.002416894 27 6 0.006337787 -0.002389767 0.002263323 28 6 0.005496344 -0.003837291 0.002505587 29 16 -0.002032198 0.003044871 -0.003023201 30 16 0.002828205 -0.002340603 0.001456015 31 16 -0.002059355 0.001854384 -0.003293423 32 16 -0.000667249 0.000756733 -0.001401501 33 9 -0.000395682 -0.000091135 0.000030907 34 9 0.000664319 -0.000121568 -0.000118767 35 9 -0.000141357 -0.000476857 -0.000422553 36 9 0.000406554 -0.000821559 -0.000228412 37 9 0.000393671 0.000469902 0.000711177 38 9 0.000393427 -0.000273552 -0.000218557 39 9 -0.000546655 -0.000012564 -0.000274280 40 9 0.000125160 0.000456100 0.000547871 41 9 0.000177120 -0.000204025 -0.000637198 42 9 0.000803136 -0.000340851 0.000612200 43 9 -0.000580311 0.000347767 0.000123337 44 9 -0.000345269 -0.000418666 -0.000791842 45 9 -0.000160003 0.000741800 0.000133530 46 9 -0.000151955 0.000344357 0.000754504 47 9 0.000555339 0.000120838 -0.000003818 48 9 -0.000626684 0.000288384 0.000050693 ------------------------------------------------------------------- Cartesian Forces: Max 0.007688730 RMS 0.002957057 Leave Link 716 at Mon Sep 24 18:52:18 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007726216 RMS 0.001641531 Search for a local minimum. Step number 2 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16415D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-02 DEPred=-2.45D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2440D+00 Trust test= 8.27D-01 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00726 0.00778 0.00787 0.00790 Eigenvalues --- 0.00807 0.01421 0.01509 0.01630 0.01701 Eigenvalues --- 0.01801 0.01842 0.01847 0.01854 0.01902 Eigenvalues --- 0.01912 0.01920 0.02004 0.02049 0.02059 Eigenvalues --- 0.02068 0.02071 0.02073 0.02074 0.02075 Eigenvalues --- 0.02078 0.02080 0.02081 0.02085 0.02086 Eigenvalues --- 0.02089 0.02095 0.02098 0.02100 0.02105 Eigenvalues --- 0.02105 0.02107 0.02109 0.02111 0.02121 Eigenvalues --- 0.02134 0.02157 0.07450 0.10117 0.11650 Eigenvalues --- 0.12781 0.13771 0.18209 0.24479 0.24896 Eigenvalues --- 0.24914 0.24930 0.24934 0.24942 0.24950 Eigenvalues --- 0.24951 0.24954 0.24961 0.24970 0.24976 Eigenvalues --- 0.24979 0.24981 0.24982 0.24984 0.24985 Eigenvalues --- 0.24987 0.24989 0.24989 0.24990 0.24991 Eigenvalues --- 0.24992 0.24992 0.24993 0.24994 0.24995 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25025 0.25484 0.25733 0.25800 0.26418 Eigenvalues --- 0.28490 0.28571 0.28698 0.28743 0.28806 Eigenvalues --- 0.28851 0.28950 0.29479 0.40730 0.41052 Eigenvalues --- 0.41583 0.41587 0.41599 0.41616 0.41765 Eigenvalues --- 0.41866 0.44744 0.44777 0.44877 0.44916 Eigenvalues --- 0.44986 0.45034 0.45096 0.45102 0.45512 Eigenvalues --- 0.45517 0.45591 0.45612 0.46212 0.46388 Eigenvalues --- 0.46537 0.48057 0.58715 0.59039 0.59042 Eigenvalues --- 0.59097 0.59170 0.59232 0.59400 0.59432 Eigenvalues --- 0.59444 0.59460 0.59481 0.59539 0.59617 Eigenvalues --- 0.59706 0.59771 0.61648 RFO step: Lambda=-5.85138223D-03 EMin= 2.61304638D-03 Quartic linear search produced a step of -0.00469. Iteration 1 RMS(Cart)= 0.11822773 RMS(Int)= 0.00222637 Iteration 2 RMS(Cart)= 0.00417804 RMS(Int)= 0.00019417 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00019415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019415 ITry= 1 IFail=0 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64438 -0.00016 0.00005 -0.00066 -0.00062 2.64376 R2 2.65941 -0.00661 -0.00014 -0.01234 -0.01246 2.64695 R3 2.56489 -0.00046 -0.00022 0.00124 0.00102 2.56590 R4 2.63492 0.00078 0.00008 0.00083 0.00092 2.63584 R5 2.66420 -0.00567 -0.00011 -0.01103 -0.01114 2.65306 R6 2.56566 -0.00047 -0.00021 0.00113 0.00091 2.56657 R7 2.63514 0.00040 0.00006 0.00028 0.00034 2.63548 R8 3.36555 -0.00037 -0.00011 -0.00029 -0.00038 3.36518 R9 2.64449 -0.00023 0.00004 -0.00092 -0.00085 2.64364 R10 2.56358 -0.00042 -0.00024 0.00143 0.00120 2.56478 R11 3.36624 -0.00136 -0.00014 -0.00335 -0.00346 3.36278 R12 2.56420 -0.00044 -0.00024 0.00140 0.00117 2.56537 R13 3.94348 -0.00256 0.00006 -0.01006 -0.01000 3.93347 R14 3.96295 -0.00773 0.00005 -0.02999 -0.02993 3.93302 R15 2.64132 -0.00085 0.00004 -0.00220 -0.00213 2.63918 R16 2.63851 0.00093 0.00008 0.00130 0.00132 2.63983 R17 3.36746 -0.00180 -0.00014 -0.00474 -0.00487 3.36259 R18 2.63972 0.00074 0.00006 0.00102 0.00107 2.64079 R19 2.64081 0.00003 0.00005 -0.00039 -0.00030 2.64051 R20 3.36710 -0.00023 -0.00009 0.00007 -0.00002 3.36708 R21 2.66561 -0.00632 -0.00013 -0.01199 -0.01206 2.65355 R22 2.56342 -0.00058 -0.00024 0.00123 0.00098 2.56441 R23 2.65787 -0.00528 -0.00009 -0.01026 -0.01041 2.64746 R24 2.56468 -0.00020 -0.00023 0.00170 0.00148 2.56616 R25 2.56386 -0.00020 -0.00023 0.00176 0.00152 2.56538 R26 2.56323 -0.00043 -0.00024 0.00147 0.00123 2.56446 R27 2.64041 -0.00007 0.00006 -0.00071 -0.00056 2.63984 R28 2.64227 0.00010 0.00005 -0.00032 -0.00028 2.64199 R29 3.36591 -0.00045 -0.00011 -0.00052 -0.00062 3.36529 R30 2.64038 0.00039 0.00007 0.00026 0.00026 2.64064 R31 2.63969 -0.00057 0.00005 -0.00158 -0.00153 2.63816 R32 3.36779 -0.00165 -0.00013 -0.00433 -0.00446 3.36333 R33 2.66474 -0.00593 -0.00012 -0.01130 -0.01134 2.65341 R34 2.56445 -0.00048 -0.00024 0.00134 0.00110 2.56556 R35 2.65679 -0.00507 -0.00009 -0.00982 -0.00999 2.64680 R36 2.56374 -0.00005 -0.00023 0.00198 0.00175 2.56549 R37 2.56414 -0.00009 -0.00023 0.00186 0.00164 2.56578 R38 2.56312 -0.00049 -0.00024 0.00132 0.00108 2.56420 R39 3.94397 -0.00197 0.00005 -0.00781 -0.00776 3.93621 R40 3.36656 -0.00011 -0.00010 0.00060 0.00048 3.36704 R41 2.63751 -0.00003 0.00006 -0.00058 -0.00056 2.63694 R42 2.64231 0.00026 0.00006 0.00008 0.00018 2.64249 R43 2.64315 -0.00033 0.00004 -0.00109 -0.00101 2.64214 R44 2.63645 0.00056 0.00007 0.00050 0.00052 2.63697 R45 3.36519 -0.00107 -0.00012 -0.00247 -0.00260 3.36258 R46 2.66282 -0.00572 -0.00012 -0.01093 -0.01114 2.65168 R47 2.56485 -0.00054 -0.00022 0.00111 0.00088 2.56573 R48 2.66159 -0.00654 -0.00013 -0.01238 -0.01243 2.64916 R49 2.56330 -0.00027 -0.00023 0.00163 0.00140 2.56470 R50 2.56402 -0.00043 -0.00024 0.00140 0.00116 2.56518 R51 2.56544 -0.00049 -0.00023 0.00122 0.00100 2.56643 R52 3.95401 -0.00595 0.00003 -0.02255 -0.02253 3.93148 A1 2.11038 0.00007 -0.00002 0.00080 0.00036 2.11074 A2 2.08804 0.00042 0.00006 0.00155 0.00152 2.08957 A3 2.08381 -0.00044 -0.00004 -0.00084 -0.00097 2.08284 A4 2.11414 -0.00059 -0.00004 -0.00118 -0.00157 2.11257 A5 2.09329 0.00064 0.00007 0.00146 0.00154 2.09483 A6 2.07573 -0.00004 -0.00004 -0.00009 -0.00013 2.07560 A7 2.06040 0.00044 0.00004 0.00231 0.00195 2.06234 A8 2.11759 0.00079 -0.00008 0.00497 0.00488 2.12247 A9 2.10385 -0.00121 0.00004 -0.00579 -0.00575 2.09810 A10 2.11086 -0.00013 -0.00002 -0.00048 -0.00081 2.11005 A11 2.08371 -0.00060 -0.00003 -0.00184 -0.00188 2.08183 A12 2.08859 0.00073 0.00005 0.00250 0.00253 2.09112 A13 2.05876 0.00058 0.00004 0.00268 0.00205 2.06081 A14 2.10592 -0.00136 0.00003 -0.00613 -0.00642 2.09951 A15 2.11777 0.00083 -0.00008 0.00543 0.00500 2.12277 A16 2.10914 -0.00024 -0.00002 0.00056 0.00004 2.10918 A17 2.07828 -0.00023 -0.00003 -0.00055 -0.00070 2.07759 A18 2.09484 0.00052 0.00005 0.00163 0.00156 2.09641 A19 1.75268 0.00278 -0.00004 0.00853 0.00823 1.76092 A20 1.75303 -0.00424 -0.00023 -0.01752 -0.01797 1.73506 A21 2.05991 0.00013 0.00005 0.00072 0.00038 2.06029 A22 2.11922 0.00072 -0.00009 0.00471 0.00486 2.12408 A23 2.10334 -0.00084 0.00003 -0.00499 -0.00486 2.09847 A24 2.05840 -0.00011 0.00003 0.00043 0.00007 2.05847 A25 2.11741 0.00144 -0.00000 0.00467 0.00461 2.12202 A26 2.10420 -0.00127 -0.00004 -0.00325 -0.00311 2.10109 A27 2.11135 -0.00009 -0.00002 -0.00008 -0.00069 2.11065 A28 2.09029 0.00084 0.00004 0.00333 0.00324 2.09353 A29 2.08115 -0.00071 -0.00002 -0.00209 -0.00223 2.07892 A30 2.10984 0.00014 -0.00005 0.00269 0.00206 2.11191 A31 2.09232 0.00046 0.00006 0.00100 0.00106 2.09338 A32 2.08022 -0.00057 -0.00001 -0.00233 -0.00234 2.07788 A33 2.11397 -0.00056 -0.00002 -0.00021 -0.00096 2.11302 A34 2.08926 0.00150 0.00001 0.00538 0.00518 2.09444 A35 2.07947 -0.00090 -0.00000 -0.00367 -0.00388 2.07559 A36 2.10945 0.00066 -0.00002 0.00283 0.00232 2.11177 A37 2.09338 0.00025 0.00005 0.00069 0.00072 2.09410 A38 2.08014 -0.00090 -0.00004 -0.00284 -0.00290 2.07724 A39 2.05675 0.00002 0.00003 0.00097 0.00056 2.05730 A40 2.08395 -0.00138 -0.00002 -0.00346 -0.00344 2.08051 A41 2.13875 0.00144 -0.00002 0.00528 0.00515 2.14390 A42 2.05767 0.00010 0.00005 0.00104 0.00058 2.05825 A43 2.10790 -0.00061 -0.00000 -0.00318 -0.00320 2.10470 A44 2.11604 0.00053 -0.00005 0.00342 0.00364 2.11967 A45 2.11128 0.00040 -0.00002 0.00164 0.00126 2.11254 A46 2.09241 0.00043 0.00004 0.00148 0.00153 2.09394 A47 2.07938 -0.00083 -0.00003 -0.00273 -0.00274 2.07664 A48 2.11317 -0.00037 -0.00002 0.00028 -0.00042 2.11274 A49 2.08925 0.00140 0.00000 0.00525 0.00513 2.09438 A50 2.08017 -0.00100 0.00001 -0.00403 -0.00413 2.07603 A51 2.11190 0.00010 -0.00004 0.00225 0.00161 2.11350 A52 2.09057 0.00053 0.00004 0.00142 0.00151 2.09208 A53 2.08006 -0.00060 -0.00000 -0.00252 -0.00247 2.07759 A54 2.11222 -0.00009 -0.00002 0.00017 -0.00041 2.11181 A55 2.09189 0.00066 0.00004 0.00236 0.00235 2.09423 A56 2.07879 -0.00055 -0.00003 -0.00165 -0.00173 2.07706 A57 1.77850 -0.00313 -0.00012 -0.00808 -0.00796 1.77054 A58 1.74904 0.00383 0.00002 0.01224 0.01183 1.76086 A59 2.11046 -0.00064 -0.00000 -0.00309 -0.00314 2.10733 A60 2.11190 0.00037 -0.00005 0.00275 0.00280 2.11470 A61 2.05962 0.00029 0.00004 0.00164 0.00128 2.06090 A62 2.06065 0.00039 0.00004 0.00174 0.00112 2.06178 A63 2.11979 0.00084 -0.00008 0.00473 0.00450 2.12430 A64 2.10263 -0.00122 0.00004 -0.00579 -0.00601 2.09662 A65 2.11196 -0.00037 -0.00003 0.00046 -0.00028 2.11168 A66 2.09173 0.00066 0.00005 0.00222 0.00214 2.09387 A67 2.07837 -0.00024 -0.00003 -0.00059 -0.00075 2.07763 A68 2.10975 0.00022 -0.00003 0.00149 0.00107 2.11083 A69 2.09099 0.00030 0.00006 0.00086 0.00087 2.09187 A70 2.08180 -0.00049 -0.00004 -0.00122 -0.00132 2.08048 A71 2.11125 -0.00027 -0.00002 -0.00081 -0.00116 2.11009 A72 2.08809 0.00080 0.00004 0.00275 0.00280 2.09090 A73 2.08382 -0.00053 -0.00003 -0.00178 -0.00180 2.08202 A74 2.11030 -0.00014 -0.00004 0.00082 0.00029 2.11059 A75 2.09326 0.00066 0.00006 0.00162 0.00177 2.09503 A76 2.07955 -0.00052 -0.00003 -0.00213 -0.00206 2.07749 A77 1.76504 -0.00522 -0.00032 -0.02083 -0.02136 1.74368 A78 1.76672 -0.00380 -0.00023 -0.01612 -0.01675 1.74997 A79 1.76671 -0.00495 -0.00018 -0.01872 -0.01938 1.74732 A80 1.78512 -0.00355 -0.00011 -0.01034 -0.01028 1.77484 D1 0.07220 -0.00142 0.00014 -0.05073 -0.05061 0.02159 D2 -3.12490 -0.00092 -0.00003 -0.02040 -0.02028 3.13801 D3 -3.11660 -0.00029 0.00005 -0.01315 -0.01311 -3.12971 D4 -0.03051 0.00022 -0.00011 0.01719 0.01722 -0.01329 D5 -0.04775 0.00144 -0.00021 0.05420 0.05397 0.00622 D6 3.10126 0.00081 -0.00002 0.02579 0.02580 3.12706 D7 3.14093 0.00029 -0.00013 0.01664 0.01655 -3.12570 D8 0.00676 -0.00034 0.00006 -0.01177 -0.01162 -0.00486 D9 -0.02707 0.00133 -0.00031 0.05922 0.05894 0.03187 D10 -3.12831 -0.00020 -0.00015 0.00365 0.00374 -3.12457 D11 3.12242 0.00077 -0.00014 0.03041 0.03024 -3.13052 D12 0.02118 -0.00075 0.00002 -0.02516 -0.02496 -0.00378 D13 0.05436 -0.00143 0.00025 -0.05906 -0.05873 -0.00438 D14 -3.13343 -0.00030 0.00011 -0.01822 -0.01809 3.13167 D15 -3.09505 -0.00088 0.00008 -0.03053 -0.03034 -3.12539 D16 0.00034 0.00025 -0.00005 0.01031 0.01031 0.01065 D17 -0.07530 0.00141 -0.00016 0.05295 0.05280 -0.02250 D18 3.11293 0.00029 -0.00002 0.01178 0.01178 3.12470 D19 3.12134 0.00085 0.00002 0.02251 0.02256 -3.13928 D20 0.02638 -0.00028 0.00016 -0.01866 -0.01846 0.00792 D21 1.10567 -0.00070 0.00023 -0.07047 -0.07032 1.03535 D22 -2.09280 -0.00013 0.00005 -0.03912 -0.03913 -2.13193 D23 0.02386 -0.00134 0.00029 -0.05685 -0.05662 -0.03276 D24 3.12481 0.00014 0.00013 -0.00116 -0.00092 3.12389 D25 -3.12517 -0.00072 0.00010 -0.02838 -0.02832 3.12970 D26 -0.02422 0.00076 -0.00006 0.02730 0.02739 0.00316 D27 1.83490 0.00207 -0.00024 0.09891 0.09855 1.93345 D28 -1.26496 0.00050 -0.00008 0.04152 0.04142 -1.22353 D29 1.75658 0.00138 0.00005 0.04293 0.04282 1.79940 D30 -1.32893 -0.00039 0.00020 0.03480 0.03502 -1.29391 D31 -0.04243 0.00156 -0.00017 0.05707 0.05681 0.01439 D32 3.12951 0.00032 0.00000 0.01240 0.01230 -3.14137 D33 3.13959 0.00143 -0.00011 0.04462 0.04440 -3.09920 D34 0.02834 0.00020 0.00006 -0.00005 -0.00012 0.02822 D35 0.06732 -0.00171 0.00014 -0.06234 -0.06222 0.00510 D36 -3.11759 -0.00067 0.00001 -0.02584 -0.02576 3.13983 D37 -3.11431 -0.00155 0.00007 -0.04978 -0.04976 3.11912 D38 -0.01604 -0.00051 -0.00006 -0.01327 -0.01330 -0.02934 D39 -1.53395 -0.00097 0.00010 -0.08465 -0.08469 -1.61863 D40 1.64907 -0.00112 0.00015 -0.09754 -0.09750 1.55157 D41 0.07462 -0.00156 0.00025 -0.06323 -0.06295 0.01167 D42 -3.10086 -0.00029 0.00005 -0.01120 -0.01100 -3.11186 D43 3.13104 -0.00086 0.00018 -0.03861 -0.03843 3.09261 D44 -0.04444 0.00040 -0.00002 0.01342 0.01351 -0.03092 D45 -0.04949 0.00135 -0.00028 0.05752 0.05732 0.00783 D46 3.11445 0.00062 -0.00005 0.02157 0.02143 3.13588 D47 -3.10658 0.00052 -0.00021 0.03270 0.03272 -3.07386 D48 0.05736 -0.00021 0.00002 -0.00326 -0.00317 0.05418 D49 1.37692 0.00054 0.00018 0.03579 0.03589 1.41282 D50 -1.85206 0.00132 0.00011 0.06124 0.06117 -1.79089 D51 0.03477 -0.00138 0.00025 -0.05619 -0.05598 -0.02122 D52 -3.12900 -0.00064 0.00002 -0.02046 -0.02039 3.13379 D53 -3.13702 -0.00012 0.00007 -0.01165 -0.01174 3.13442 D54 -0.01760 0.00062 -0.00015 0.02407 0.02385 0.00625 D55 -0.08570 0.00181 -0.00018 0.06746 0.06727 -0.01844 D56 3.08959 0.00050 0.00002 0.01554 0.01570 3.10529 D57 3.09891 0.00075 -0.00005 0.03113 0.03105 3.12996 D58 -0.00898 -0.00055 0.00014 -0.02079 -0.02052 -0.02950 D59 0.04249 -0.00121 0.00024 -0.05188 -0.05170 -0.00922 D60 -3.11533 -0.00065 0.00006 -0.02306 -0.02291 -3.13824 D61 3.09370 -0.00013 0.00016 -0.01780 -0.01789 3.07581 D62 -0.06412 0.00043 -0.00002 0.01102 0.01091 -0.05321 D63 -0.06964 0.00147 -0.00025 0.06102 0.06078 -0.00886 D64 3.10964 0.00038 -0.00006 0.01458 0.01441 3.12405 D65 -3.11782 0.00051 -0.00016 0.02630 0.02613 -3.09169 D66 0.06146 -0.00057 0.00002 -0.02014 -0.02024 0.04123 D67 2.16463 -0.00103 -0.00004 -0.04364 -0.04349 2.12114 D68 -1.07178 0.00002 -0.00012 -0.00815 -0.00819 -1.07996 D69 -0.07217 0.00180 -0.00017 0.06666 0.06649 -0.00568 D70 3.10872 0.00084 -0.00002 0.03236 0.03228 3.14100 D71 3.12896 0.00136 -0.00007 0.04247 0.04241 -3.11182 D72 0.02666 0.00040 0.00007 0.00818 0.00820 0.03486 D73 0.04508 -0.00158 0.00016 -0.05771 -0.05749 -0.01240 D74 -3.12236 -0.00044 0.00002 -0.01771 -0.01764 -3.14000 D75 3.12685 -0.00118 0.00007 -0.03364 -0.03343 3.09342 D76 -0.04059 -0.00004 -0.00007 0.00635 0.00641 -0.03418 D77 -1.60008 0.00020 0.00004 0.01678 0.01696 -1.58313 D78 1.60305 -0.00024 0.00013 -0.00813 -0.00787 1.59518 D79 -0.03156 0.00129 -0.00021 0.05195 0.05178 0.02022 D80 3.13569 0.00015 -0.00007 0.01219 0.01226 -3.13524 D81 3.12614 0.00072 -0.00003 0.02331 0.02322 -3.13382 D82 0.01021 -0.00042 0.00011 -0.01645 -0.01630 -0.00609 D83 0.08678 -0.00185 0.00021 -0.07044 -0.07020 0.01658 D84 -3.09387 -0.00087 0.00006 -0.03626 -0.03618 -3.13006 D85 -3.09231 -0.00071 0.00003 -0.02403 -0.02411 -3.11642 D86 0.01022 0.00027 -0.00012 0.01015 0.00990 0.02012 D87 -1.63191 -0.00116 0.00003 -0.06518 -0.06483 -1.69675 D88 1.76195 0.00077 -0.00015 0.09601 0.09596 1.85790 D89 -1.43345 0.00135 -0.00031 0.12499 0.12484 -1.30861 D90 -3.11410 -0.00101 0.00004 -0.03283 -0.03271 3.13637 D91 -0.02380 0.00022 -0.00015 0.01497 0.01487 -0.00894 D92 0.07972 -0.00158 0.00020 -0.06101 -0.06077 0.01895 D93 -3.11316 -0.00035 0.00001 -0.01321 -0.01320 -3.12636 D94 3.13229 0.00081 0.00001 0.02109 0.02095 -3.12995 D95 0.02932 -0.00019 0.00010 -0.01320 -0.01323 0.01609 D96 -0.06158 0.00135 -0.00014 0.04910 0.04895 -0.01263 D97 3.11864 0.00035 -0.00005 0.01481 0.01477 3.13341 D98 -0.02186 0.00133 -0.00027 0.05423 0.05400 0.03213 D99 3.12662 0.00068 -0.00010 0.02708 0.02696 -3.12960 D100 3.13558 0.00006 -0.00011 0.00444 0.00430 3.13988 D101 0.00088 -0.00059 0.00006 -0.02271 -0.02273 -0.02185 D102 0.03988 -0.00154 0.00032 -0.06595 -0.06572 -0.02584 D103 -3.11523 -0.00099 0.00017 -0.03917 -0.03894 3.12902 D104 -3.11740 -0.00026 0.00016 -0.01657 -0.01674 -3.13414 D105 0.01068 0.00028 0.00001 0.01021 0.01003 0.02071 D106 1.22363 -0.00057 0.00000 -0.03385 -0.03379 1.18984 D107 -1.90174 -0.00188 0.00017 -0.08490 -0.08453 -1.98627 D108 -0.07070 0.00175 -0.00029 0.07140 0.07107 0.00037 D109 3.08430 0.00120 -0.00014 0.04480 0.04453 3.12884 D110 3.12180 0.00050 -0.00010 0.02388 0.02384 -3.13754 D111 -0.00638 -0.00005 0.00005 -0.00273 -0.00269 -0.00907 D112 0.03380 -0.00127 0.00018 -0.04717 -0.04698 -0.01318 D113 -3.11467 -0.00061 0.00002 -0.02007 -0.02006 -3.13473 D114 3.13697 -0.00026 0.00010 -0.01302 -0.01297 3.12400 D115 -0.01150 0.00040 -0.00007 0.01409 0.01394 0.00244 D116 1.41021 -0.00012 -0.00013 -0.05601 -0.05643 1.35378 Item Value Threshold Converged? Maximum Force 0.007726 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.491265 0.001800 NO RMS Displacement 0.118977 0.001200 NO Predicted change in Energy=-3.552707D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:52:18 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245250 -0.488765 -4.487754 2 6 0 0.659857 1.395202 -3.764951 3 6 0 -1.644628 0.613136 -3.723843 4 6 0 0.091493 -0.651175 -4.873387 5 6 0 1.065487 0.280544 -4.498809 6 6 0 -0.679942 1.559402 -3.378915 7 16 0 -3.339940 0.840134 -3.228314 8 16 0 2.773630 0.079514 -4.955400 9 6 0 3.338877 -0.730590 -2.163216 10 6 0 3.441175 0.490795 0.400627 11 6 0 4.537975 -0.225376 -1.655867 12 6 0 2.191201 -0.613394 -1.375470 13 6 0 2.239743 -0.001568 -0.116086 14 6 0 4.590854 0.366948 -0.383810 15 6 0 -3.576650 -0.300179 -0.462465 16 6 0 -3.468890 0.507512 2.261791 17 6 0 -4.673734 -0.474369 0.384600 18 6 0 -2.424041 0.283045 0.072292 19 6 0 -2.374858 0.689536 1.411731 20 6 0 -4.616292 -0.086303 1.732809 21 16 0 3.506067 1.336673 1.967478 22 16 0 3.521992 -0.263602 3.300727 23 6 0 1.797731 -0.352196 3.740887 24 6 0 -0.947812 -0.509811 4.445492 25 6 0 0.988320 -1.377888 3.251010 26 6 0 1.223210 0.582688 4.607657 27 6 0 -0.130706 0.500458 4.961773 28 6 0 -0.368735 -1.456243 3.599236 29 16 0 3.260911 -1.541926 -3.744966 30 16 0 -3.408124 1.069884 3.949313 31 16 0 -2.668155 -0.636100 4.882234 32 16 0 -3.667131 -0.901440 -2.136284 33 9 0 1.979871 1.589645 5.113068 34 9 0 -0.655743 1.430621 5.799486 35 9 0 5.778537 0.836862 0.074653 36 9 0 -1.239133 1.263769 1.884879 37 9 0 -1.325632 0.453985 -0.707032 38 9 0 -1.027748 2.654093 -2.655326 39 9 0 1.570445 2.331197 -3.391624 40 9 0 -5.813399 -1.039950 -0.089164 41 9 0 -5.703765 -0.281382 2.520571 42 9 0 -1.123397 -2.462778 3.087568 43 9 0 1.510991 -2.316627 2.420945 44 9 0 1.091009 0.127891 0.595652 45 9 0 1.004243 -1.089591 -1.831979 46 9 0 5.676323 -0.318433 -2.388685 47 9 0 -2.161179 -1.422146 -4.853187 48 9 0 0.444940 -1.741701 -5.599943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775106 0.000000 3 C 1.399017 2.433921 0.000000 4 C 1.400704 2.395690 2.435990 0.000000 5 C 2.435460 1.394828 2.838294 1.398955 0.000000 6 C 2.396682 1.403940 1.394638 2.777626 2.436423 7 S 2.782066 4.073630 1.780776 4.087175 4.618992 8 S 4.085710 2.759753 4.617628 2.781095 1.779506 9 C 5.145501 3.776466 5.392261 4.230466 3.412578 10 C 6.842396 5.089766 6.549169 6.351353 5.449089 11 C 6.444739 4.702585 6.572991 5.504993 4.516243 12 C 4.638000 3.476937 4.661848 4.079906 3.438256 13 C 5.611953 4.214406 5.336863 5.260122 4.546067 14 C 7.185730 5.286034 7.077970 6.437168 5.419308 15 C 4.655528 5.632826 3.899159 5.747582 6.178895 16 C 7.175897 7.359087 6.258347 8.057893 8.143574 17 C 5.957730 7.011510 5.218952 7.098244 7.573390 18 C 4.772762 5.046955 3.889356 5.626759 5.750807 19 C 6.121138 6.041978 5.187793 6.883538 6.851112 20 C 7.086699 7.762600 6.252604 8.131675 8.440986 21 S 8.220539 6.400396 7.710013 7.899892 6.991760 22 S 9.134426 7.801746 8.763973 8.873256 8.195320 23 C 8.774334 7.790107 8.276709 8.786715 8.296333 24 C 8.938221 8.580504 8.275542 9.377721 9.202095 25 C 8.103570 7.551266 7.716552 8.205988 7.925658 26 C 9.485136 8.430783 8.811318 9.627741 9.112842 27 C 9.566312 8.808022 8.817289 9.904847 9.538440 28 C 8.191685 7.963666 7.716069 8.523220 8.405460 29 S 4.686830 3.923341 5.358083 3.480228 2.951198 30 S 8.848249 8.727209 7.886436 9.646212 9.592029 31 S 9.478557 9.485550 8.756299 10.138443 10.138259 32 S 3.400768 5.162359 2.984092 4.656353 5.419990 33 F 10.339100 8.977720 9.601123 10.407523 9.743614 34 F 10.481358 9.654559 9.609369 10.899654 10.504294 35 F 8.479766 6.423019 8.341583 7.683738 6.590818 36 F 6.609226 5.961880 5.660876 7.149248 6.857804 37 F 3.897320 3.765491 3.037802 4.537415 4.486101 38 F 3.644538 2.379933 2.384905 4.134887 3.662484 39 F 4.133017 1.358172 3.660437 3.643826 2.384537 40 F 6.365483 7.832267 5.772541 7.609709 8.276940 41 F 8.308910 9.100242 7.501298 9.401722 9.767816 42 F 7.829245 8.063561 7.491879 8.254372 8.358836 43 F 7.659509 7.264118 7.503324 7.615510 7.404510 44 F 5.628445 4.561450 5.135875 5.613944 5.096812 45 F 3.531905 3.166888 3.673547 3.205540 2.998834 46 F 7.234865 5.476822 7.499786 6.121665 5.105996 47 F 1.357817 4.132790 2.384243 2.381037 3.665531 48 F 2.379823 3.640542 3.664874 1.357223 2.384753 6 7 8 9 10 6 C 0.000000 7 S 2.759641 0.000000 8 S 4.074620 6.398211 0.000000 9 C 4.782561 6.943214 2.961768 0.000000 10 C 5.693018 7.699011 5.413113 2.841748 0.000000 11 C 5.777628 8.103669 3.754037 1.396596 2.438245 12 C 4.120473 6.011598 3.692594 1.396939 2.436429 13 C 4.648358 6.444167 4.869350 2.435223 1.397445 14 C 6.178502 8.438756 4.927917 2.436867 1.397297 15 C 4.511612 3.001044 7.788240 7.134587 7.114804 16 C 6.379833 5.501683 9.551967 8.213359 7.156340 17 C 5.852405 4.069407 9.180720 8.411834 8.172120 18 C 4.072076 3.470335 7.234286 6.263879 5.878072 19 C 5.155550 4.741738 8.210932 6.887944 5.906613 20 C 6.658297 5.205775 9.968479 8.881375 8.187217 21 S 6.793835 8.608753 7.074119 4.622138 1.781781 22 S 8.099210 9.535865 8.297073 5.486919 2.997704 23 C 7.777188 8.739971 8.761517 6.113653 3.816921 24 C 8.097823 8.150579 10.127843 7.880321 6.051888 25 C 7.440879 8.101549 8.523880 5.937841 4.199186 26 C 8.268088 9.071442 9.700982 7.214254 4.756776 27 C 8.425562 8.802959 10.342276 8.019910 5.793314 28 C 7.608256 7.792102 9.242013 6.890487 5.342048 29 S 5.028176 7.036504 2.081265 1.779404 4.620648 30 S 7.834892 7.181627 10.885258 9.280449 7.735723 31 S 8.776093 8.271128 11.265176 9.259143 7.660197 32 S 4.064871 2.081505 7.098809 7.008143 7.674780 33 F 8.898837 9.921735 10.211983 7.757235 5.054699 34 F 9.179336 9.436883 11.368978 9.166921 6.842199 35 F 7.359425 9.698259 5.908001 3.662909 2.385221 36 F 5.301663 5.544151 8.018363 6.428275 4.970491 37 F 2.962739 3.250141 5.915472 5.028055 4.893946 38 F 1.357534 2.994160 5.135101 5.546680 5.830092 39 F 2.379090 5.134377 2.993848 3.743111 4.611710 40 F 6.628082 4.416670 9.933303 9.389438 9.393094 41 F 7.964372 6.316261 11.308696 10.193577 9.419148 42 F 7.628236 7.464091 9.291900 7.105146 6.064533 43 F 7.311783 8.087695 7.857877 5.183745 3.960924 44 F 4.580685 5.896043 5.800667 3.660772 2.386004 45 F 3.499522 4.954344 3.775354 2.385187 3.663439 46 F 6.701411 9.129088 3.895127 2.384190 3.664832 47 F 3.641039 3.024500 5.159241 6.161560 7.915066 48 F 4.134683 5.159052 3.025732 4.605248 7.068825 11 12 13 14 15 11 C 0.000000 12 C 2.395105 0.000000 13 C 2.775408 1.400977 0.000000 14 C 1.404199 2.775391 2.394828 0.000000 15 C 8.202253 5.848059 5.834345 8.195082 0.000000 16 C 8.943996 6.820757 6.204994 8.484010 2.843510 17 C 9.438278 7.088337 6.947690 9.334391 1.396945 18 C 7.191293 4.919358 4.676256 7.030207 1.398079 19 C 7.618037 5.505908 4.909826 7.200637 2.436483 20 C 9.762329 7.502079 7.101465 9.458173 2.438406 21 S 4.078414 4.087412 2.781313 2.765082 7.664776 22 S 5.059793 4.874441 3.658885 3.887913 8.034530 23 C 6.053923 5.138108 3.898020 5.033073 6.823112 24 C 8.209832 6.614207 5.588095 7.400518 5.571605 25 C 6.164883 4.841042 3.846772 5.406905 5.982500 26 C 7.132487 6.177817 4.867077 6.025139 7.037347 27 C 8.131210 6.840509 5.626341 7.133456 6.475948 28 C 7.294309 5.657859 4.766955 6.617114 5.303265 29 S 2.780023 2.760609 4.072377 4.087777 7.685635 30 S 9.810007 7.908172 7.040872 9.124347 4.622690 31 S 9.738777 7.922924 7.033726 9.023887 5.431760 32 S 8.246917 5.914547 6.307308 8.536644 1.780834 33 F 7.460341 6.855594 5.472070 6.207083 8.095242 34 F 9.235763 7.985179 6.740103 8.178711 7.123160 35 F 2.379505 4.132200 3.641759 1.357055 9.439326 36 F 6.937537 5.091249 4.208030 6.319809 3.663325 37 F 5.978604 3.735536 3.642615 5.925947 2.386558 38 F 6.345670 4.761947 4.916987 6.477615 4.475854 39 F 4.284291 3.622269 4.076628 4.693409 6.480486 40 F 10.500906 8.118507 8.119855 10.503078 2.385300 41 F 11.060697 8.810213 8.374340 10.716106 3.663806 42 F 7.717336 5.858796 5.256583 7.260198 4.826802 43 F 5.491481 4.216213 3.510998 4.955177 6.185807 44 F 4.132277 2.375973 1.357542 3.642170 4.805195 45 F 3.642135 1.357952 2.377928 4.133095 4.845959 46 F 1.357025 3.641384 4.132214 2.380655 9.451358 47 F 7.518895 5.629548 6.620142 8.292535 4.747715 48 F 5.882848 4.708362 6.026779 6.988780 6.681680 16 17 18 19 20 16 C 0.000000 17 C 2.437127 0.000000 18 C 2.436390 2.394229 0.000000 19 C 1.397369 2.773897 1.400625 0.000000 20 C 1.396055 1.404123 2.774833 2.393542 0.000000 21 S 7.030231 8.526109 6.314115 5.942468 8.249403 22 S 7.109601 8.701617 6.787998 6.264952 8.289841 23 C 5.537519 7.291053 5.628986 4.890878 6.726275 24 C 3.487023 5.511316 4.683241 3.560703 4.582112 25 C 4.939636 6.410266 4.950470 4.355245 5.948512 26 C 5.246383 7.329770 5.827672 4.813674 6.543094 27 C 4.293416 6.522262 5.404967 4.204137 5.557965 28 C 3.905900 5.461774 4.437199 3.662524 4.837564 29 S 9.250489 9.008418 7.086654 7.958193 9.704390 30 S 1.779800 4.085789 4.076620 2.766158 2.776568 31 S 2.969132 4.927192 4.903056 3.726624 3.743847 32 S 4.622500 2.747816 2.797514 4.097509 4.066353 33 F 6.244180 8.419562 6.819902 5.785651 7.598968 34 F 4.613156 7.006728 6.102832 4.770426 5.875787 35 F 9.508256 10.538755 8.221253 8.263615 10.566654 36 F 2.384492 4.131398 2.377246 1.357750 3.640195 37 F 3.662011 3.641880 1.357597 2.376029 4.131970 38 F 5.894491 5.685213 3.874455 4.713294 6.296280 39 F 7.789854 7.817982 5.670058 6.429050 8.389269 40 F 3.663107 1.357633 3.641995 4.131267 2.379515 41 F 2.384112 2.379197 4.131493 3.640581 1.356917 42 F 3.873740 4.885151 4.280549 3.783077 4.436588 43 F 5.727155 6.766937 5.268676 5.015512 6.556788 44 F 4.869580 5.799959 3.557184 3.604673 5.823426 45 F 6.270455 6.126267 4.154938 5.010516 6.730877 46 F 10.292911 10.716301 8.487289 8.959949 11.089567 47 F 7.487095 5.886053 5.218919 6.614684 7.154536 48 F 9.065532 7.976322 6.671199 7.938875 9.062320 21 22 23 24 25 21 S 0.000000 22 S 2.082952 0.000000 23 C 2.985913 1.781759 0.000000 24 C 5.420987 4.620633 2.838893 0.000000 25 C 3.918590 2.768320 1.395411 2.434943 0.000000 26 C 3.570781 2.776449 1.398346 2.435814 2.395730 27 C 4.784473 4.084735 2.436483 1.398160 2.776168 28 C 5.047485 4.080350 2.435685 1.395425 1.403210 29 S 6.401441 7.165477 7.719738 9.266186 7.357667 30 S 7.197561 7.086985 5.400618 2.965597 5.080150 31 S 7.106945 6.399831 4.618162 1.779403 4.071972 32 S 8.561821 9.036117 8.044099 7.132169 7.136047 33 F 3.505426 3.016164 2.384702 3.663973 3.640973 34 F 5.658072 5.154382 3.665488 2.384089 4.133448 35 F 2.999452 4.087857 5.540934 8.133974 6.159590 36 F 4.746479 5.196710 3.908792 3.128449 3.715671 37 F 5.592625 6.330602 5.494480 5.255488 4.937229 38 F 6.607676 8.042863 7.611350 7.774207 7.430088 39 F 5.784088 7.438352 7.623974 8.708233 7.630253 40 F 9.835169 9.962108 8.548193 6.672188 7.585139 41 F 9.367231 9.258701 7.600436 5.135814 6.820547 42 F 6.092813 5.144069 3.662564 2.385135 2.379716 43 F 4.187191 3.005503 2.384000 3.661842 1.357727 44 F 3.029120 3.657919 3.259209 4.402808 3.054315 45 F 5.155749 5.776330 5.677166 6.599492 5.091183 46 F 5.140578 6.083877 7.253708 9.519546 7.409857 47 F 9.287100 10.006346 9.522388 9.421785 8.694786 48 F 8.724261 9.532835 9.540014 10.216069 8.875077 26 27 28 29 30 26 C 0.000000 27 C 1.401873 0.000000 28 C 2.776408 2.396214 0.000000 29 S 8.856213 9.564606 8.192617 0.000000 30 S 4.703193 3.477181 3.967588 10.511875 0.000000 31 S 4.086999 2.781499 2.757907 10.507280 2.080450 32 S 8.461608 8.053200 6.639534 7.141138 6.402163 33 F 1.357180 2.379865 4.133409 9.482224 5.536692 34 F 2.381157 1.357435 3.641079 10.736516 3.335996 35 F 6.431464 7.675693 7.447816 5.156216 9.973065 36 F 3.733701 3.358352 3.330927 7.734176 3.000667 37 F 5.895683 5.793561 4.807137 5.852272 5.137865 38 F 7.880891 7.966368 7.513235 6.098072 7.197025 39 F 8.195508 8.719217 8.183962 4.240708 8.959153 40 F 8.614345 7.757436 6.589534 9.795916 5.152286 41 F 7.285981 6.134307 5.568335 11.009602 3.022779 42 F 4.134259 3.644015 1.358098 8.170290 4.294447 43 F 3.642877 4.133635 2.379496 6.456070 6.164581 44 F 4.039864 4.549110 3.696194 5.132030 5.690043 45 F 6.656829 7.069047 5.614053 2.992771 7.586544 46 F 8.342124 9.403265 8.584436 3.028307 11.163548 47 F 10.246024 10.205521 8.640455 5.535483 9.233043 48 F 10.497789 10.812422 9.239504 3.377949 10.674240 31 32 33 34 35 31 S 0.000000 32 S 7.094219 0.000000 33 F 5.158621 9.520884 0.000000 34 F 3.026961 8.802466 2.728171 0.000000 35 F 9.830008 9.855485 6.354697 8.632857 0.000000 36 F 3.825669 5.172336 4.570491 3.961354 7.259949 37 F 5.850688 3.059830 6.788935 6.613421 7.157293 38 F 8.386365 4.458426 8.398022 8.550972 7.555172 39 F 9.758448 6.281563 8.546772 9.499655 5.652976 40 F 5.896647 2.969233 9.732063 8.208613 11.744029 41 F 3.862408 5.120414 8.322262 6.258176 11.793059 42 F 2.990629 6.016393 5.491362 4.767783 8.222042 43 F 5.132970 7.041594 4.767215 5.491005 5.801856 44 F 5.752372 5.582374 4.830512 5.641643 4.769381 45 F 7.666343 4.685055 7.507585 8.206477 5.490023 46 F 11.072375 9.365027 8.577926 10.497637 2.722718 47 F 9.780251 3.149697 11.204705 11.130321 9.613835 48 F 10.990439 5.441701 11.323536 11.883690 8.203491 36 37 38 39 40 36 F 0.000000 37 F 2.716843 0.000000 38 F 4.753015 2.953821 0.000000 39 F 6.072447 4.372439 2.719743 0.000000 40 F 5.488886 4.770079 6.567617 8.763106 0.000000 41 F 4.767026 5.488737 7.567831 9.731072 2.719957 42 F 3.917525 4.790343 7.692356 8.498170 5.840563 43 F 4.546404 5.050442 7.544652 7.442564 7.847117 44 F 2.895149 2.764684 4.630301 4.580697 7.035885 45 F 4.938226 3.012715 4.338439 3.801956 7.037052 46 F 8.281923 7.242372 7.338362 4.988452 11.739765 47 F 7.312034 4.626944 4.767701 5.490790 6.015039 48 F 8.239630 5.647702 5.492046 4.767801 8.368270 41 42 43 44 45 41 F 0.000000 42 F 5.104874 0.000000 43 F 7.496989 2.721350 0.000000 44 F 7.074021 4.221943 3.079570 0.000000 45 F 8.037118 5.533031 4.455308 2.717201 0.000000 46 F 12.393892 8.990203 6.668981 5.489132 4.767907 47 F 8.259755 8.075611 8.197434 6.532166 4.388416 48 F 10.289891 8.857340 8.111821 6.503705 3.864663 46 47 48 46 F 0.000000 47 F 8.289655 0.000000 48 F 6.301208 2.729766 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.08D-01 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 6 0 3.498604 3.098882 -0.301601 2 6 0 3.643271 1.002859 1.511399 3 6 0 2.613434 3.083943 0.781680 4 6 0 4.434342 2.072168 -0.481116 5 6 0 4.504449 0.999499 0.414172 6 6 0 2.705795 2.032078 1.692758 7 16 0 1.420441 4.382483 1.030126 8 16 0 5.667514 -0.328534 0.190008 9 6 0 3.423425 -2.028158 -0.730542 10 6 0 1.137999 -3.285276 0.397294 11 6 0 3.482022 -3.345763 -0.271237 12 6 0 2.210144 -1.345540 -0.614692 13 6 0 1.086517 -1.961942 -0.048788 14 6 0 2.349325 -3.970900 0.274636 15 6 0 -1.144260 3.426941 -0.200937 16 6 0 -3.562549 2.109707 0.507808 17 6 0 -2.382413 4.048679 -0.379466 18 6 0 -1.132340 2.136309 0.336418 19 6 0 -2.323210 1.491739 0.694339 20 6 0 -3.577149 3.393518 -0.040452 21 16 0 -0.259801 -4.059268 1.185860 22 16 0 -1.416521 -4.598787 -0.460228 23 6 0 -2.565653 -3.238628 -0.524483 24 6 0 -4.398419 -1.073881 -0.643459 25 6 0 -2.458014 -2.260044 -1.513400 26 6 0 -3.616404 -3.135129 0.392350 27 6 0 -4.526082 -2.070368 0.328943 28 6 0 -3.363857 -1.190027 -1.572655 29 16 0 4.828142 -1.237150 -1.483771 30 16 0 -5.064500 1.296894 1.008971 31 16 0 -5.541952 0.285614 -0.745345 32 16 0 0.333193 4.261869 -0.740752 33 9 0 -3.760713 -4.072427 1.363218 34 9 0 -5.528939 -1.998460 1.240940 35 9 0 2.447612 -5.255597 0.700655 36 9 0 -2.263131 0.243543 1.225265 37 9 0 0.045589 1.483876 0.509288 38 9 0 1.879610 1.988688 2.769064 39 9 0 3.686630 -0.012441 2.412463 40 9 0 -2.443852 5.300372 -0.901634 41 9 0 -4.757351 4.033305 -0.237988 42 9 0 -3.213060 -0.251804 -2.542927 43 9 0 -1.462882 -2.332861 -2.434179 44 9 0 -0.059187 -1.245580 0.082011 45 9 0 2.110555 -0.062122 -1.047073 46 9 0 4.641336 -4.044888 -0.364686 47 9 0 3.445755 4.115435 -1.200208 48 9 0 5.265574 2.111635 -1.553285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0611427 0.0458715 0.0296117 Leave Link 202 at Mon Sep 24 18:52:18 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9104.1522293960 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:52:19 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:52:19 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:52:19 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999274 -0.000590 -0.002199 -0.038041 Ang= -4.37 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.55725576143 Leave Link 401 at Mon Sep 24 18:52:34 2018, MaxMem= 262144000 cpu: 14.8 elap: 14.9 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.70667358400 DIIS: error= 7.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.70667358400 IErMin= 1 ErrMin= 7.19D-03 ErrMax= 7.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.651 Goal= None Shift= 0.000 GapD= 0.651 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.97D-04 MaxDP=2.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 9.97D-04 CP: 1.00D+00 E= -5611.75997167609 Delta-E= -0.053298092091 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.75997167609 IErMin= 2 ErrMin= 2.47D-03 ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: -0.464D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.453D+00 0.145D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.20D-04 MaxDP=1.17D-02 DE=-5.33D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.32D-04 CP: 9.99D-01 1.50D+00 E= -5611.76803319211 Delta-E= -0.008061516015 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76803319211 IErMin= 3 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 2.71D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: 0.106D+00-0.403D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D+00-0.402D+00 0.130D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.70D-05 MaxDP=2.35D-03 DE=-8.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 3.74D-05 CP: 9.99D-01 1.55D+00 1.48D+00 E= -5611.76825189113 Delta-E= -0.000218699017 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76825189113 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 6.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.384D-01-0.124D+00 0.345D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.383D-01-0.123D+00 0.344D-01 0.105D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=7.41D-04 DE=-2.19D-04 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 9.99D-01 1.56D+00 1.64D+00 1.10D+00 E= -5611.76827263836 Delta-E= -0.000020747237 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76827263836 IErMin= 5 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.425D-01-0.182D+00 0.130D+00 0.102D+01 Coeff: -0.104D-01 0.425D-01-0.182D+00 0.130D+00 0.102D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.98D-04 DE=-2.07D-05 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: RMSU= 3.77D-06 CP: 9.99D-01 1.56D+00 1.68D+00 1.31D+00 1.17D+00 E= -5611.76827563101 Delta-E= -0.000002992643 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76827563101 IErMin= 6 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.889D-02-0.283D-02-0.757D-01-0.797D-02 0.108D+01 Coeff: -0.274D-02 0.889D-02-0.283D-02-0.757D-01-0.797D-02 0.108D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=1.10D-04 DE=-2.99D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -5611.76828566871 Delta-E= -0.000010037704 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76828566871 IErMin= 1 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=1.10D-04 DE=-1.00D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 9.77D-07 CP: 1.00D+00 E= -5611.76828569908 Delta-E= -0.000000030368 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76828569908 IErMin= 2 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-01 0.905D+00 Coeff: 0.950D-01 0.905D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=1.75D-05 DE=-3.04D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 1.10D+00 E= -5611.76828570361 Delta-E= -0.000000004527 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76828570361 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-01 0.150D+00 0.947D+00 Coeff: -0.971D-01 0.150D+00 0.947D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=1.16D-05 DE=-4.53D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.27D+00 1.17D+00 E= -5611.76828570517 Delta-E= -0.000000001561 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76828570517 IErMin= 4 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-11 BMatP= 5.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.187D+00-0.275D+00 0.145D+01 Coeff: 0.118D-01-0.187D+00-0.275D+00 0.145D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.01D-05 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.36D+00 1.47D+00 1.60D+00 E= -5611.76828570560 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76828570560 IErMin= 5 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 7.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.531D-01-0.158D+00 0.302D+00 0.897D+00 Coeff: 0.125D-01-0.531D-01-0.158D+00 0.302D+00 0.897D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=2.03D-06 DE=-4.33D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.37D+00 1.52D+00 1.78D+00 1.04D+00 E= -5611.76828570560 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76828570560 IErMin= 6 ErrMin= 3.47D-08 ErrMax= 3.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 6.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.333D-01 0.689D-01-0.214D+00-0.281D+00 0.140D+01 Coeff: -0.467D-02 0.333D-01 0.689D-01-0.214D+00-0.281D+00 0.140D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=5.15D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 3.77D-09 CP: 1.00D+00 1.38D+00 1.53D+00 1.81D+00 1.21D+00 CP: 1.57D+00 E= -5611.76828570559 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5611.76828570560 IErMin= 7 ErrMin= 1.56D-08 ErrMax= 1.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-14 BMatP= 6.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.752D-02 0.190D-01-0.417D-01-0.111D+00 0.117D+00 Coeff-Com: 0.101D+01 Coeff: -0.150D-02 0.752D-02 0.190D-01-0.417D-01-0.111D+00 0.117D+00 Coeff: 0.101D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.21D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76828571 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0118 KE= 5.546225280118D+03 PE=-3.153348628605D+04 EE= 1.127134049083D+04 Leave Link 502 at Mon Sep 24 18:53:18 2018, MaxMem= 262144000 cpu: 42.5 elap: 43.6 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:53:18 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:53:18 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:53:49 2018, MaxMem= 262144000 cpu: 30.8 elap: 30.8 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.49241598D-02 4.04034936D-02 4.00872627D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523270 0.000069891 -0.000440814 2 6 0.001051883 0.000660830 0.000317308 3 6 -0.001047367 -0.001125914 0.001310464 4 6 0.000346721 -0.000969913 0.000533474 5 6 -0.000368393 0.000842481 -0.002848737 6 6 -0.000938597 0.001382908 -0.000379908 7 16 0.000550647 0.000893247 -0.000129892 8 16 -0.000882321 0.001162850 -0.000119749 9 6 0.000149292 0.000071935 -0.000217306 10 6 0.000023833 -0.000478208 0.001276634 11 6 0.000941658 -0.002291036 -0.000398951 12 6 -0.000054270 -0.000841103 0.000685080 13 6 -0.001404801 0.002120514 0.000188738 14 6 0.000309822 0.001383261 0.000386630 15 6 -0.000037274 0.000771233 -0.001022740 16 6 -0.000326907 -0.000337808 0.000533108 17 6 -0.000369231 -0.001333726 -0.000354090 18 6 0.001271830 -0.001547562 -0.000736871 19 6 0.000012323 0.001381671 0.000107446 20 6 -0.001180733 0.001277186 0.000456158 21 16 -0.000094165 0.000682460 0.000273519 22 16 -0.000252876 -0.001196658 -0.000119294 23 6 0.000957628 0.001404731 -0.001641211 24 6 0.000124292 -0.001071949 0.002024567 25 6 0.001688732 -0.001328016 0.000061174 26 6 0.000108708 0.000306873 0.000590870 27 6 -0.000292521 0.001414632 -0.000502021 28 6 -0.001104724 -0.000306941 -0.000524539 29 16 0.001275604 -0.001126380 0.000012366 30 16 -0.000319863 0.000989396 -0.000102604 31 16 0.000265539 -0.001102040 -0.000136341 32 16 -0.000198058 -0.000593306 0.000063099 33 9 -0.000228800 -0.000535846 -0.000512498 34 9 0.000251987 -0.000645736 -0.000463323 35 9 -0.000749022 -0.000416046 -0.000188021 36 9 -0.000673762 -0.000192511 -0.000417598 37 9 -0.001039253 0.000398225 -0.000478150 38 9 0.000082651 -0.000860936 -0.000129913 39 9 -0.000400106 -0.000625163 -0.000320414 40 9 0.000772790 0.000388603 0.000274823 41 9 0.000754393 -0.000000594 -0.000352307 42 9 0.000300311 0.000597950 0.000346743 43 9 -0.000386006 0.000919664 -0.000017385 44 9 0.001143395 -0.001192967 0.001119423 45 9 0.000838237 -0.000398431 0.001077252 46 9 -0.000706576 0.000272012 0.000353902 47 9 0.000431697 0.000479268 0.000211505 48 9 -0.000075077 0.000646969 0.000350392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848737 RMS 0.000827824 Leave Link 716 at Mon Sep 24 18:53:49 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006924275 RMS 0.001215989 Search for a local minimum. Step number 3 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12160D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-3.55D-03 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 8.4853D-01 1.3764D+00 Trust test= 5.09D-01 RLast= 4.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00708 0.00746 0.00789 0.00796 Eigenvalues --- 0.00953 0.01397 0.01486 0.01638 0.01691 Eigenvalues --- 0.01788 0.01830 0.01838 0.01853 0.01892 Eigenvalues --- 0.01904 0.01916 0.01994 0.02010 0.02049 Eigenvalues --- 0.02066 0.02068 0.02070 0.02072 0.02075 Eigenvalues --- 0.02077 0.02079 0.02080 0.02083 0.02085 Eigenvalues --- 0.02091 0.02094 0.02097 0.02102 0.02103 Eigenvalues --- 0.02105 0.02106 0.02108 0.02111 0.02120 Eigenvalues --- 0.02133 0.02986 0.07455 0.09807 0.12164 Eigenvalues --- 0.13147 0.14367 0.18050 0.24028 0.24966 Eigenvalues --- 0.24971 0.24984 0.24988 0.24990 0.24991 Eigenvalues --- 0.24991 0.24992 0.24994 0.24995 0.24996 Eigenvalues --- 0.24996 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 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25024 Eigenvalues --- 0.25346 0.25482 0.25709 0.25786 0.28447 Eigenvalues --- 0.28540 0.28567 0.28709 0.28797 0.28819 Eigenvalues --- 0.28853 0.28976 0.32035 0.40692 0.41042 Eigenvalues --- 0.41581 0.41586 0.41590 0.41629 0.41802 Eigenvalues --- 0.41866 0.44728 0.44813 0.44875 0.44916 Eigenvalues --- 0.44989 0.45010 0.45096 0.45112 0.45513 Eigenvalues --- 0.45526 0.45597 0.45616 0.46209 0.46396 Eigenvalues --- 0.46539 0.48153 0.58712 0.59039 0.59042 Eigenvalues --- 0.59097 0.59171 0.59217 0.59402 0.59434 Eigenvalues --- 0.59445 0.59461 0.59480 0.59537 0.59615 Eigenvalues --- 0.59703 0.59771 0.60756 RFO step: Lambda=-4.57162799D-03 EMin= 2.59575782D-03 Quartic linear search produced a step of -0.27863. Iteration 1 RMS(Cart)= 0.28951294 RMS(Int)= 0.01392791 Iteration 2 RMS(Cart)= 0.14833369 RMS(Int)= 0.00150912 Iteration 3 RMS(Cart)= 0.00373594 RMS(Int)= 0.00031729 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00031729 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031729 ITry= 1 IFail=0 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64376 -0.00010 0.00017 -0.00015 0.00003 2.64379 R2 2.64695 0.00051 0.00347 -0.01500 -0.01155 2.63540 R3 2.56590 -0.00068 -0.00028 -0.00273 -0.00301 2.56289 R4 2.63584 0.00013 -0.00026 0.00242 0.00223 2.63808 R5 2.65306 0.00074 0.00310 -0.01297 -0.00984 2.64322 R6 2.56657 -0.00079 -0.00025 -0.00284 -0.00309 2.56348 R7 2.63548 0.00010 -0.00010 0.00136 0.00123 2.63671 R8 3.36518 -0.00080 0.00010 -0.00359 -0.00348 3.36170 R9 2.64364 0.00008 0.00024 -0.00013 0.00006 2.64371 R10 2.56478 -0.00073 -0.00033 -0.00276 -0.00309 2.56169 R11 3.36278 0.00029 0.00096 -0.00490 -0.00393 3.35885 R12 2.56537 -0.00078 -0.00033 -0.00286 -0.00319 2.56218 R13 3.93347 -0.00015 0.00279 -0.01082 -0.00813 3.92534 R14 3.93302 0.00356 0.00834 -0.02325 -0.01481 3.91821 R15 2.63918 0.00023 0.00059 -0.00125 -0.00054 2.63864 R16 2.63983 0.00131 -0.00037 0.00453 0.00413 2.64396 R17 3.36259 0.00176 0.00136 -0.00332 -0.00199 3.36060 R18 2.64079 -0.00087 -0.00030 0.00067 0.00023 2.64102 R19 2.64051 -0.00027 0.00008 -0.00008 0.00004 2.64054 R20 3.36708 -0.00123 0.00001 -0.00413 -0.00415 3.36292 R21 2.65355 0.00102 0.00336 -0.01380 -0.01029 2.64326 R22 2.56441 -0.00080 -0.00027 -0.00317 -0.00344 2.56096 R23 2.64746 0.00077 0.00290 -0.01190 -0.00917 2.63830 R24 2.56616 -0.00096 -0.00041 -0.00258 -0.00299 2.56317 R25 2.56538 -0.00049 -0.00042 -0.00209 -0.00251 2.56287 R26 2.56446 -0.00086 -0.00034 -0.00297 -0.00331 2.56115 R27 2.63984 -0.00014 0.00016 0.00011 0.00035 2.64019 R28 2.64199 -0.00046 0.00008 -0.00053 -0.00053 2.64145 R29 3.36529 -0.00078 0.00017 -0.00402 -0.00383 3.36146 R30 2.64064 0.00062 -0.00007 0.00205 0.00188 2.64252 R31 2.63816 0.00039 0.00043 -0.00031 0.00023 2.63839 R32 3.36333 0.00086 0.00124 -0.00483 -0.00358 3.35976 R33 2.65341 0.00070 0.00316 -0.01310 -0.00974 2.64367 R34 2.56556 -0.00091 -0.00031 -0.00308 -0.00338 2.56217 R35 2.64680 0.00106 0.00278 -0.01128 -0.00868 2.63812 R36 2.56549 -0.00052 -0.00049 -0.00183 -0.00232 2.56316 R37 2.56578 -0.00079 -0.00046 -0.00217 -0.00263 2.56314 R38 2.56420 -0.00081 -0.00030 -0.00299 -0.00329 2.56091 R39 3.93621 -0.00134 0.00216 -0.01125 -0.00898 3.92723 R40 3.36704 -0.00081 -0.00013 -0.00287 -0.00300 3.36404 R41 2.63694 0.00021 0.00016 0.00030 0.00045 2.63739 R42 2.64249 -0.00000 -0.00005 0.00109 0.00098 2.64347 R43 2.64214 0.00040 0.00028 0.00019 0.00055 2.64269 R44 2.63697 0.00034 -0.00015 0.00199 0.00184 2.63881 R45 3.36258 0.00075 0.00073 -0.00297 -0.00224 3.36035 R46 2.65168 0.00140 0.00310 -0.01241 -0.00933 2.64235 R47 2.56573 -0.00077 -0.00025 -0.00298 -0.00323 2.56251 R48 2.64916 0.00026 0.00346 -0.01515 -0.01165 2.63750 R49 2.56470 -0.00072 -0.00039 -0.00245 -0.00284 2.56186 R50 2.56518 -0.00083 -0.00032 -0.00288 -0.00320 2.56198 R51 2.56643 -0.00074 -0.00028 -0.00286 -0.00314 2.56330 R52 3.93148 0.00231 0.00628 -0.01898 -0.01280 3.91868 A1 2.11074 0.00009 -0.00010 -0.00009 -0.00019 2.11055 A2 2.08957 -0.00009 -0.00042 0.00214 0.00167 2.09124 A3 2.08284 0.00000 0.00027 -0.00177 -0.00154 2.08130 A4 2.11257 -0.00003 0.00044 -0.00244 -0.00198 2.11059 A5 2.09483 -0.00022 -0.00043 0.00211 0.00167 2.09650 A6 2.07560 0.00024 0.00004 -0.00008 -0.00006 2.07554 A7 2.06234 -0.00021 -0.00054 0.00155 0.00094 2.06329 A8 2.12247 0.00107 -0.00136 0.00755 0.00598 2.12845 A9 2.09810 -0.00085 0.00160 -0.00847 -0.00666 2.09144 A10 2.11005 0.00022 0.00023 -0.00082 -0.00064 2.10941 A11 2.08183 0.00005 0.00052 -0.00239 -0.00185 2.07998 A12 2.09112 -0.00027 -0.00071 0.00280 0.00211 2.09323 A13 2.06081 -0.00024 -0.00057 0.00149 0.00081 2.06162 A14 2.09951 -0.00029 0.00179 -0.00815 -0.00653 2.09298 A15 2.12277 0.00054 -0.00139 0.00592 0.00445 2.12722 A16 2.10918 0.00017 -0.00001 -0.00025 -0.00032 2.10886 A17 2.07759 0.00016 0.00019 -0.00098 -0.00073 2.07685 A18 2.09641 -0.00033 -0.00044 0.00137 0.00099 2.09740 A19 1.76092 -0.00410 -0.00229 0.00268 -0.00119 1.75973 A20 1.73506 0.00678 0.00501 0.00112 0.00571 1.74077 A21 2.06029 -0.00102 -0.00011 -0.00176 -0.00178 2.05851 A22 2.12408 -0.00156 -0.00135 -0.00017 -0.00118 2.12290 A23 2.09847 0.00257 0.00136 0.00157 0.00236 2.10083 A24 2.05847 0.00021 -0.00002 0.00041 0.00013 2.05860 A25 2.12202 -0.00197 -0.00129 0.00004 -0.00180 2.12022 A26 2.10109 0.00177 0.00087 0.00187 0.00303 2.10412 A27 2.11065 0.00044 0.00019 -0.00008 0.00011 2.11076 A28 2.09353 -0.00019 -0.00090 0.00338 0.00252 2.09604 A29 2.07892 -0.00024 0.00062 -0.00369 -0.00303 2.07588 A30 2.11191 0.00035 -0.00057 0.00201 0.00137 2.11327 A31 2.09338 0.00036 -0.00030 0.00293 0.00240 2.09578 A32 2.07788 -0.00071 0.00065 -0.00465 -0.00424 2.07364 A33 2.11302 0.00005 0.00027 -0.00201 -0.00163 2.11139 A34 2.09444 -0.00111 -0.00144 0.00319 0.00184 2.09629 A35 2.07559 0.00107 0.00108 -0.00139 -0.00021 2.07538 A36 2.11177 -0.00003 -0.00065 0.00156 0.00084 2.11261 A37 2.09410 -0.00005 -0.00020 0.00157 0.00143 2.09553 A38 2.07724 0.00007 0.00081 -0.00343 -0.00256 2.07468 A39 2.05730 0.00012 -0.00016 0.00069 0.00043 2.05773 A40 2.08051 0.00153 0.00096 0.00117 0.00258 2.08309 A41 2.14390 -0.00167 -0.00143 0.00003 -0.00193 2.14197 A42 2.05825 -0.00060 -0.00016 -0.00067 -0.00082 2.05743 A43 2.10470 0.00176 0.00089 -0.00085 -0.00033 2.10437 A44 2.11967 -0.00116 -0.00101 0.00181 0.00122 2.12089 A45 2.11254 -0.00014 -0.00035 0.00042 0.00001 2.11256 A46 2.09394 0.00002 -0.00043 0.00237 0.00199 2.09593 A47 2.07664 0.00012 0.00076 -0.00302 -0.00221 2.07443 A48 2.11274 0.00018 0.00012 -0.00100 -0.00079 2.11196 A49 2.09438 -0.00100 -0.00143 0.00311 0.00172 2.09610 A50 2.07603 0.00082 0.00115 -0.00230 -0.00110 2.07493 A51 2.11350 -0.00001 -0.00045 0.00083 0.00035 2.11385 A52 2.09208 0.00015 -0.00042 0.00257 0.00210 2.09418 A53 2.07759 -0.00014 0.00069 -0.00325 -0.00261 2.07498 A54 2.11181 0.00046 0.00011 -0.00017 -0.00009 2.11171 A55 2.09423 -0.00035 -0.00065 0.00235 0.00173 2.09596 A56 2.07706 -0.00010 0.00048 -0.00253 -0.00202 2.07505 A57 1.77054 -0.00318 0.00222 -0.02808 -0.02643 1.74411 A58 1.76086 -0.00692 -0.00330 -0.00181 -0.00551 1.75535 A59 2.10733 -0.00007 0.00087 -0.00501 -0.00425 2.10308 A60 2.11470 0.00030 -0.00078 0.00458 0.00395 2.11866 A61 2.06090 -0.00022 -0.00036 0.00105 0.00055 2.06145 A62 2.06178 -0.00049 -0.00031 0.00014 -0.00021 2.06156 A63 2.12430 -0.00020 -0.00125 0.00450 0.00311 2.12741 A64 2.09662 0.00069 0.00168 -0.00604 -0.00437 2.09225 A65 2.11168 -0.00003 0.00008 -0.00135 -0.00129 2.11039 A66 2.09387 -0.00007 -0.00060 0.00261 0.00205 2.09592 A67 2.07763 0.00010 0.00021 -0.00115 -0.00090 2.07673 A68 2.11083 0.00029 -0.00030 0.00092 0.00050 2.11133 A69 2.09187 -0.00048 -0.00024 0.00065 0.00041 2.09228 A70 2.08048 0.00019 0.00037 -0.00144 -0.00106 2.07942 A71 2.11009 0.00034 0.00032 -0.00107 -0.00070 2.10939 A72 2.09090 -0.00029 -0.00078 0.00306 0.00227 2.09317 A73 2.08202 -0.00004 0.00050 -0.00231 -0.00182 2.08020 A74 2.11059 0.00012 -0.00008 -0.00001 -0.00014 2.11045 A75 2.09503 -0.00024 -0.00049 0.00216 0.00170 2.09673 A76 2.07749 0.00012 0.00057 -0.00236 -0.00175 2.07573 A77 1.74368 0.00415 0.00595 -0.00633 0.00128 1.74496 A78 1.74997 0.00160 0.00467 -0.00958 -0.00457 1.74540 A79 1.74732 0.00492 0.00540 -0.01026 -0.00643 1.74089 A80 1.77484 -0.00062 0.00286 -0.02440 -0.02352 1.75132 D1 0.02159 0.00048 0.01410 -0.04625 -0.03218 -0.01059 D2 3.13801 0.00080 0.00565 -0.01779 -0.01190 3.12610 D3 -3.12971 -0.00005 0.00365 -0.01127 -0.00763 -3.13734 D4 -0.01329 0.00028 -0.00480 0.01719 0.01265 -0.00064 D5 0.00622 -0.00044 -0.01504 0.05000 0.03519 0.04141 D6 3.12706 -0.00036 -0.00719 0.02695 0.01976 -3.13636 D7 -3.12570 0.00008 -0.00461 0.01513 0.01075 -3.11495 D8 -0.00486 0.00017 0.00324 -0.00793 -0.00467 -0.00954 D9 0.03187 0.00018 -0.01642 0.05108 0.03463 0.06651 D10 -3.12457 0.00049 -0.00104 -0.00481 -0.00567 -3.13024 D11 -3.13052 -0.00014 -0.00843 0.02803 0.01959 -3.11093 D12 -0.00378 0.00018 0.00696 -0.02786 -0.02071 -0.02449 D13 -0.00438 -0.00014 0.01636 -0.05000 -0.03341 -0.03779 D14 3.13167 -0.00052 0.00504 -0.02026 -0.01524 3.11643 D15 -3.12539 0.00018 0.00845 -0.02723 -0.01857 3.13923 D16 0.01065 -0.00020 -0.00287 0.00251 -0.00039 0.01026 D17 -0.02250 -0.00019 -0.01471 0.04613 0.03125 0.00875 D18 3.12470 0.00019 -0.00328 0.01608 0.01286 3.13756 D19 -3.13928 -0.00054 -0.00629 0.01785 0.01122 -3.12806 D20 0.00792 -0.00016 0.00514 -0.01220 -0.00716 0.00076 D21 1.03535 -0.00166 0.01959 -0.04679 -0.02631 1.00904 D22 -2.13193 -0.00132 0.01090 -0.01761 -0.00560 -2.13752 D23 -0.03276 0.00011 0.01578 -0.05111 -0.03554 -0.06830 D24 3.12389 -0.00021 0.00026 0.00569 0.00569 3.12959 D25 3.12970 0.00001 0.00789 -0.02787 -0.01995 3.10975 D26 0.00316 -0.00030 -0.00763 0.02893 0.02128 0.02445 D27 1.93345 -0.00068 -0.02746 0.15644 0.12988 2.06333 D28 -1.22353 -0.00036 -0.01154 0.09848 0.08799 -1.13555 D29 1.79940 -0.00465 -0.01193 -0.29364 -0.30536 1.49404 D30 -1.29391 -0.00327 -0.00976 -0.29400 -0.30285 -1.59676 D31 0.01439 -0.00100 -0.01583 0.03356 0.01782 0.03221 D32 -3.14137 -0.00023 -0.00343 0.00140 -0.00209 3.13972 D33 -3.09920 -0.00084 -0.01237 0.04823 0.03618 -3.06302 D34 0.02822 -0.00007 0.00003 0.01607 0.01627 0.04449 D35 0.00510 0.00106 0.01734 -0.04050 -0.02325 -0.01815 D36 3.13983 0.00118 0.00718 0.01049 0.01776 -3.12560 D37 3.11912 0.00084 0.01386 -0.05498 -0.04143 3.07769 D38 -0.02934 0.00096 0.00371 -0.00398 -0.00042 -0.02976 D39 -1.61863 0.00117 0.02360 0.00698 0.03037 -1.58826 D40 1.55157 0.00139 0.02717 0.02202 0.04924 1.60081 D41 0.01167 -0.00037 0.01754 -0.06512 -0.04746 -0.03579 D42 -3.11186 -0.00142 0.00307 -0.05111 -0.04805 3.12327 D43 3.09261 -0.00026 0.01071 -0.02132 -0.01045 3.08216 D44 -0.03092 -0.00131 -0.00377 -0.00731 -0.01104 -0.04196 D45 0.00783 0.00043 -0.01597 0.05813 0.04208 0.04992 D46 3.13588 0.00023 -0.00597 0.03204 0.02609 -3.12122 D47 -3.07386 0.00045 -0.00912 0.01495 0.00560 -3.06826 D48 0.05418 0.00025 0.00088 -0.01114 -0.01039 0.04379 D49 1.41282 -0.00279 -0.01000 -0.10212 -0.11226 1.30056 D50 -1.79089 -0.00273 -0.01704 -0.05733 -0.07440 -1.86529 D51 -0.02122 0.00025 0.01560 -0.04374 -0.02816 -0.04938 D52 3.13379 0.00046 0.00568 -0.01794 -0.01238 3.12141 D53 3.13442 -0.00051 0.00327 -0.01190 -0.00852 3.12591 D54 0.00625 -0.00031 -0.00665 0.01390 0.00726 0.01351 D55 -0.01844 -0.00039 -0.01874 0.05794 0.03917 0.02074 D56 3.10529 0.00063 -0.00437 0.04413 0.03978 -3.13812 D57 3.12996 -0.00052 -0.00865 0.00736 -0.00135 3.12861 D58 -0.02950 0.00050 0.00572 -0.00645 -0.00074 -0.03025 D59 -0.00922 -0.00008 0.01441 -0.04443 -0.03002 -0.03923 D60 -3.13824 0.00010 0.00638 -0.02365 -0.01729 3.12765 D61 3.07581 -0.00065 0.00498 -0.00820 -0.00295 3.07286 D62 -0.05321 -0.00047 -0.00304 0.01258 0.00977 -0.04344 D63 -0.00886 0.00011 -0.01693 0.05496 0.03788 0.02901 D64 3.12405 0.00047 -0.00401 0.02904 0.02509 -3.13404 D65 -3.09169 0.00059 -0.00728 0.01728 0.00967 -3.08202 D66 0.04123 0.00094 0.00564 -0.00864 -0.00311 0.03811 D67 2.12114 0.00127 0.01212 0.00254 0.01532 2.13646 D68 -1.07996 0.00074 0.00228 0.04068 0.04384 -1.03612 D69 -0.00568 -0.00067 -0.01853 0.05422 0.03571 0.03003 D70 3.14100 -0.00036 -0.00900 0.01958 0.01058 -3.13160 D71 -3.11182 -0.00072 -0.01182 0.04507 0.03334 -3.07848 D72 0.03486 -0.00041 -0.00229 0.01043 0.00822 0.04308 D73 -0.01240 0.00070 0.01602 -0.04365 -0.02779 -0.04020 D74 -3.14000 0.00001 0.00492 -0.01364 -0.00868 3.13451 D75 3.09342 0.00081 0.00932 -0.03447 -0.02544 3.06798 D76 -0.03418 0.00012 -0.00179 -0.00447 -0.00632 -0.04050 D77 -1.58313 -0.00072 -0.00473 -0.03667 -0.04066 -1.62379 D78 1.59518 -0.00079 0.00219 -0.04610 -0.04307 1.55211 D79 0.02022 -0.00033 -0.01443 0.04013 0.02587 0.04609 D80 -3.13524 0.00035 -0.00341 0.01045 0.00701 -3.12823 D81 -3.13382 -0.00051 -0.00647 0.01960 0.01333 -3.12049 D82 -0.00609 0.00017 0.00454 -0.01008 -0.00553 -0.01162 D83 0.01658 0.00027 0.01956 -0.06163 -0.04191 -0.02533 D84 -3.13006 -0.00003 0.01008 -0.02724 -0.01704 3.13609 D85 -3.11642 -0.00007 0.00672 -0.03600 -0.02929 3.13748 D86 0.02012 -0.00037 -0.00276 -0.00162 -0.00442 0.01570 D87 -1.69675 0.00297 0.01806 0.26446 0.28317 -1.41358 D88 1.85790 0.00122 -0.02674 0.06209 0.03519 1.89309 D89 -1.30861 0.00141 -0.03478 0.09185 0.05703 -1.25158 D90 3.13637 -0.00002 0.00911 -0.03203 -0.02270 3.11367 D91 -0.00894 -0.00025 -0.00414 0.00335 -0.00070 -0.00964 D92 0.01895 -0.00021 0.01693 -0.06094 -0.04390 -0.02495 D93 -3.12636 -0.00044 0.00368 -0.02557 -0.02190 3.13493 D94 -3.12995 -0.00024 -0.00584 0.02268 0.01661 -3.11334 D95 0.01609 0.00002 0.00369 -0.01057 -0.00702 0.00907 D96 -0.01263 -0.00006 -0.01364 0.05158 0.03788 0.02525 D97 3.13341 0.00020 -0.00411 0.01834 0.01425 -3.13553 D98 0.03213 -0.00050 -0.01504 0.04151 0.02655 0.05869 D99 -3.12960 -0.00008 -0.00751 0.02282 0.01526 -3.11434 D100 3.13988 -0.00046 -0.00120 -0.00617 -0.00707 3.13280 D101 -0.02185 -0.00004 0.00633 -0.02486 -0.01837 -0.04023 D102 -0.02584 0.00024 0.01831 -0.05084 -0.03260 -0.05844 D103 3.12902 0.00024 0.01085 -0.03163 -0.02072 3.10829 D104 -3.13414 0.00022 0.00466 -0.00415 0.00018 -3.13396 D105 0.02071 0.00022 -0.00279 0.01506 0.01206 0.03277 D106 1.18984 0.00063 0.00942 -0.08104 -0.07183 1.11801 D107 -1.98627 0.00065 0.02355 -0.12953 -0.10595 -2.09222 D108 0.00037 0.00013 -0.01980 0.06222 0.04239 0.04276 D109 3.12884 0.00012 -0.01241 0.04323 0.03067 -3.12368 D110 -3.13754 0.00035 -0.00664 0.02716 0.02062 -3.11692 D111 -0.00907 0.00035 0.00075 0.00817 0.00890 -0.00017 D112 -0.01318 0.00041 0.01309 -0.04314 -0.03007 -0.04325 D113 -3.13473 -0.00001 0.00559 -0.02460 -0.01890 3.12955 D114 3.12400 0.00015 0.00361 -0.01010 -0.00661 3.11739 D115 0.00244 -0.00026 -0.00389 0.00844 0.00456 0.00700 D116 1.35378 0.00485 0.01572 0.27587 0.29117 1.64495 Item Value Threshold Converged? Maximum Force 0.006924 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 1.437933 0.001800 NO RMS Displacement 0.434464 0.001200 NO Predicted change in Energy=-3.750905D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:53:49 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509709 -0.525807 -4.479565 2 6 0 0.201821 1.483287 -3.626232 3 6 0 -2.051733 0.605639 -3.860423 4 6 0 -0.134138 -0.646067 -4.675081 5 6 0 0.745183 0.339120 -4.213160 6 6 0 -1.177938 1.605447 -3.431827 7 16 0 -3.803574 0.797877 -3.618121 8 16 0 2.504009 0.204786 -4.431637 9 6 0 3.229449 -0.662729 -1.700213 10 6 0 3.776785 0.486533 0.836070 11 6 0 4.529041 -0.299476 -1.341341 12 6 0 2.205413 -0.433570 -0.774801 13 6 0 2.476461 0.120661 0.477608 14 6 0 4.802563 0.240257 -0.080237 15 6 0 -3.867860 -0.310845 -0.866327 16 6 0 -3.333908 0.509844 1.798339 17 6 0 -4.862588 -0.352470 0.113854 18 6 0 -2.606744 0.166770 -0.498491 19 6 0 -2.340421 0.556333 0.815364 20 6 0 -4.591797 0.026579 1.432986 21 16 0 4.124384 1.275712 2.392760 22 16 0 3.930157 -0.351522 3.670765 23 6 0 2.160490 -0.414015 3.853476 24 6 0 -0.654843 -0.540163 4.146359 25 6 0 1.422651 -1.438007 3.257769 26 6 0 1.470050 0.550484 4.595003 27 6 0 0.086278 0.474368 4.760467 28 6 0 0.036282 -1.514380 3.423052 29 16 0 2.878044 -1.458375 -3.251340 30 16 0 -3.006453 1.098914 3.443552 31 16 0 -2.416622 -0.670878 4.349127 32 16 0 -4.232172 -0.902054 -2.503980 33 9 0 2.150445 1.564925 5.183084 34 9 0 -0.544427 1.420986 5.498135 35 9 0 6.082843 0.556195 0.232675 36 9 0 -1.099621 1.007344 1.126349 37 9 0 -1.610739 0.234672 -1.416696 38 9 0 -1.660806 2.720984 -2.831213 39 9 0 1.015615 2.479983 -3.196666 40 9 0 -6.106447 -0.792566 -0.198299 41 9 0 -5.585093 -0.045666 2.352030 42 9 0 -0.638222 -2.538552 2.843361 43 9 0 2.050350 -2.389705 2.523567 44 9 0 1.450792 0.320109 1.342211 45 9 0 0.929811 -0.786863 -1.071057 46 9 0 5.554388 -0.503889 -2.203581 47 9 0 -2.329684 -1.515204 -4.913241 48 9 0 0.352235 -1.755004 -5.284436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.773800 0.000000 3 C 1.399034 2.429736 0.000000 4 C 1.394591 2.397311 2.430557 0.000000 5 C 2.429734 1.396010 2.831641 1.398989 0.000000 6 C 2.397930 1.398732 1.395288 2.775701 2.431554 7 S 2.784967 4.063625 1.778936 4.082512 4.610392 8 S 4.079950 2.753781 4.608877 2.782631 1.777427 9 C 5.495740 4.181084 5.845181 4.490415 3.672898 10 C 7.564907 5.803966 7.486177 6.852071 5.891270 11 C 6.809271 5.208052 7.104336 5.742751 4.792988 12 C 5.247467 3.977358 5.359506 4.553113 3.814660 13 C 6.393828 4.885923 6.289535 5.826947 5.004833 14 C 7.732122 5.940204 7.836113 6.802145 5.792509 15 C 4.320019 5.234337 3.619788 5.344124 5.736192 16 C 6.619090 6.547896 5.802993 7.312990 7.266790 17 C 5.689582 6.557933 4.961225 6.736345 7.116772 18 C 4.187134 4.404999 3.435583 4.921218 5.006384 19 C 5.467849 5.200962 4.684949 6.038082 5.903743 20 C 6.690490 7.120145 5.899781 7.591552 7.775603 21 S 9.067377 7.187339 8.814517 8.472463 7.478929 22 S 9.800529 8.397211 9.665295 9.287539 8.530962 23 C 9.106175 7.961291 8.847979 8.834899 8.224410 24 C 8.668192 8.077214 8.208088 8.837429 8.521430 25 C 8.324492 7.577192 8.180249 8.122861 7.709210 26 C 9.611719 8.370616 9.159706 9.483649 8.840466 27 C 9.430043 8.447957 8.883021 9.504395 8.998801 28 C 8.112873 7.661971 7.867864 8.146334 7.889850 29 S 4.650870 3.994507 5.379018 3.429303 2.950455 30 S 8.225311 7.773198 7.382605 8.786772 8.560216 31 S 8.876335 8.666199 8.316209 9.308419 9.183129 32 S 3.384716 5.158448 2.977816 4.644684 5.407020 33 F 10.542043 9.022630 10.018161 10.358148 9.579497 34 F 10.211575 9.155044 9.514167 10.389195 9.856104 35 F 9.001265 7.094863 9.106438 8.011389 6.950050 36 F 5.826233 4.950485 5.092718 6.109216 5.688601 37 F 3.157483 3.118728 2.510756 3.684173 3.658072 38 F 3.644385 2.373464 2.384697 4.131295 3.656752 39 F 4.130117 1.356536 3.655456 3.644151 2.385307 40 F 6.287320 7.531565 5.639755 7.465354 8.021512 41 F 7.969314 8.459650 7.176587 8.913679 9.128097 42 F 7.644336 7.663973 7.538214 7.769335 7.745275 43 F 8.074156 7.499144 8.158094 7.722228 7.384676 44 F 6.585834 5.253412 6.278265 6.297087 5.600035 45 F 4.199682 3.494634 4.313841 3.760425 3.342863 46 F 7.421728 5.884112 7.863158 6.203858 5.279917 47 F 1.356224 4.129874 2.384043 2.373298 3.658339 48 F 2.371830 3.641262 3.657801 1.355586 2.384826 6 7 8 9 10 6 C 0.000000 7 S 2.753333 0.000000 8 S 4.064259 6.387423 0.000000 9 C 5.250540 7.434726 2.956268 0.000000 10 C 6.634470 8.797647 5.426608 2.837801 0.000000 11 C 6.369339 8.707491 3.728936 1.396310 2.434095 12 C 4.760719 6.760832 3.724125 1.399125 2.431194 13 C 5.553639 7.528111 4.910043 2.433844 1.397569 14 C 6.990228 9.321649 4.921309 2.431953 1.397316 15 C 4.182063 2.967451 7.319701 7.154787 7.872392 16 C 5.762221 5.444409 8.543239 7.529439 7.175546 17 C 5.475577 4.046288 8.674029 8.298685 8.710011 18 C 3.565914 3.400410 6.449099 6.016091 6.529375 19 C 4.526659 4.674927 7.150042 6.231989 6.117639 20 C 6.149283 5.170095 9.207390 8.453637 8.402442 21 S 7.883474 9.960499 7.095413 4.616373 1.779582 22 S 8.964885 10.689226 8.245743 5.425426 2.959958 23 C 8.264319 9.636571 8.315288 5.661095 3.539511 24 C 7.893427 8.484810 9.171440 7.020339 5.625962 25 C 7.795920 8.921349 7.936943 5.333588 3.887214 26 C 8.517910 9.763591 9.092238 6.648091 4.410747 27 C 8.366078 9.243178 9.508568 7.274125 5.387103 28 C 7.628697 8.346804 8.410787 6.096677 4.968651 29 S 5.086312 7.061814 2.073429 1.778351 4.614902 30 S 7.132383 7.112893 9.653147 8.273342 7.292893 31 S 8.201173 8.219362 10.103524 8.274823 7.213838 32 S 4.059163 2.077202 7.093454 7.508602 8.787917 33 F 9.235609 10.653634 9.716885 7.314813 4.764918 34 F 8.954306 9.701362 10.458130 8.390485 6.425024 35 F 8.200515 10.612648 5.889597 3.655639 2.384710 36 F 4.597916 5.464909 6.672440 5.433180 4.912723 37 F 2.475298 3.157847 5.101168 4.930835 5.844981 38 F 1.355847 2.984798 5.122333 6.053369 6.928862 39 F 2.373139 5.121688 2.986133 4.125176 5.278339 40 F 6.363677 4.419040 9.646544 9.456826 10.019196 41 F 7.456688 6.287135 10.560039 9.720987 9.498743 42 F 7.539364 7.931075 8.386007 6.254730 5.715999 43 F 7.864465 9.063633 7.437207 4.713072 3.755126 44 F 5.599443 7.241652 5.870254 3.658680 2.386235 45 F 3.967239 5.603915 3.841219 2.387380 3.655671 46 F 7.161152 9.553375 3.843340 2.384104 3.657907 47 F 3.641370 3.033155 5.153145 6.477208 8.622673 48 F 4.131128 5.154081 3.032849 4.724201 7.362922 11 12 13 14 15 11 C 0.000000 12 C 2.395454 0.000000 13 C 2.774559 1.396126 0.000000 14 C 1.398752 2.771579 2.395045 0.000000 15 C 8.410334 6.075202 6.499444 8.723410 0.000000 16 C 8.505208 6.180223 5.971280 8.354871 2.838852 17 C 9.503847 7.124109 7.363275 9.685254 1.397130 18 C 7.200501 4.857325 5.176279 7.421466 1.397796 19 C 7.250744 4.916618 4.848324 7.205846 2.431697 20 C 9.539020 7.161573 7.133153 9.517852 2.434088 21 S 4.072895 4.078914 2.778057 2.765467 8.775806 22 S 5.048027 4.769122 3.540118 3.896320 9.021968 23 C 5.710453 4.628537 3.432521 4.783589 7.656904 24 C 7.552843 5.692999 4.868417 6.946686 5.958447 25 C 5.665486 4.228857 3.356971 5.038121 6.802071 26 C 6.732016 5.508531 4.260346 5.749761 7.685134 27 C 7.587426 5.996188 4.917414 6.762437 6.921891 28 C 6.660354 4.847190 4.159744 6.170026 5.923647 29 S 2.777938 2.763314 4.069359 4.079831 7.246539 30 S 9.035174 6.877976 6.310004 8.610175 4.615680 31 S 8.986746 6.904647 6.289471 8.518571 5.425557 32 S 8.858537 6.682217 7.412258 9.423684 1.778808 33 F 7.190399 6.284378 4.932919 6.040781 8.736926 34 F 8.687837 7.095825 6.001858 7.816819 7.385853 35 F 2.371497 4.126634 3.640834 1.355304 10.048684 36 F 6.283241 4.076010 3.741048 6.072895 3.656710 37 F 6.163432 3.927034 4.506284 6.551076 2.386438 38 F 7.046780 5.397008 5.901437 7.449632 4.233657 39 F 4.848896 3.971126 4.604429 5.391611 6.088311 40 F 10.708095 8.339559 8.657779 10.958428 2.385286 41 F 10.770382 8.403542 8.278271 10.672444 3.657462 42 F 7.016110 5.060465 4.729635 6.772838 5.399540 43 F 5.044847 3.837935 3.266413 4.612068 7.130095 44 F 4.130491 2.370491 1.356214 3.641992 5.793428 45 F 3.642123 1.356372 2.369407 4.127336 4.825573 46 F 1.355204 3.641702 4.129464 2.372253 9.518627 47 F 7.828064 6.234078 7.405157 8.792526 4.493771 48 F 5.925561 5.051462 6.421185 7.132333 6.278095 16 17 18 19 20 16 C 0.000000 17 C 2.432681 0.000000 18 C 2.433494 2.394454 0.000000 19 C 1.398363 2.771167 1.396031 0.000000 20 C 1.396178 1.398969 2.773210 2.393908 0.000000 21 S 7.521037 9.413292 7.409262 6.693234 8.857388 22 S 7.550799 9.484934 7.770610 6.949651 8.818974 23 C 5.938477 7.956895 6.481006 5.516330 7.186534 24 C 3.713906 5.831076 5.087662 3.890887 4.814893 25 C 5.343118 7.111035 5.737666 4.909526 6.453559 26 C 5.558866 7.810142 6.535378 5.367065 6.857027 27 C 4.524725 6.838564 5.916386 4.632432 5.758214 28 C 4.253863 6.024927 5.018998 4.091039 5.268209 29 S 8.243876 8.512634 6.348399 6.915888 8.941282 30 S 1.777908 4.079049 4.070425 2.765025 2.775895 31 S 2.956693 4.901190 4.923129 3.741568 3.704282 32 S 4.616306 2.748185 2.793991 4.089457 4.060959 33 F 6.530530 8.863190 7.540954 6.345243 7.866866 34 F 4.722274 7.126159 6.464189 5.089358 5.903475 35 F 9.546133 10.983727 8.728985 8.443394 10.754961 36 F 2.385605 4.127246 2.370251 1.356358 3.640223 37 F 3.658070 3.641681 1.356368 2.370230 4.129249 38 F 5.396403 5.326439 3.586141 4.294778 5.833861 39 F 6.910128 7.316803 5.074701 5.573131 7.674370 40 F 3.656475 1.355842 3.641203 4.126741 2.371972 41 F 2.383904 2.371829 4.128094 3.640281 1.355174 42 F 4.201370 5.484017 4.728829 4.072907 4.919331 43 F 6.158212 7.599063 6.112031 5.556615 7.151637 44 F 4.810136 6.466838 4.458172 3.834927 6.050396 45 F 5.300394 5.928288 3.707353 4.007141 6.117195 46 F 9.800246 10.672714 8.364280 8.518574 10.791251 47 F 7.081991 5.747977 4.732422 6.091658 6.911502 48 F 8.299571 7.635641 5.945926 7.056928 8.528849 21 22 23 24 25 21 S 0.000000 22 S 2.078199 0.000000 23 C 2.974180 1.780171 0.000000 24 C 5.404953 4.613458 2.833336 0.000000 25 C 3.925796 2.763802 1.395648 2.431398 0.000000 26 C 3.524389 2.778481 1.398866 2.430218 2.396776 27 C 4.749156 4.079822 2.431914 1.398450 2.775098 28 C 5.055561 4.071346 2.430705 1.396397 1.398274 29 S 6.394096 7.088554 7.216924 8.249264 6.669864 30 S 7.210011 7.090271 5.399471 2.951369 5.107587 31 S 7.099390 6.390912 4.611030 1.778220 4.064426 32 S 9.927374 10.249593 9.028928 7.560109 8.090860 33 F 3.430159 3.021135 2.384148 3.657299 3.640621 34 F 5.609122 5.148103 3.659058 2.384449 4.130675 35 F 3.003204 4.156738 5.425529 7.868630 5.903002 36 F 5.382012 5.798209 4.481719 3.422436 4.109081 37 F 6.963286 7.545025 6.512885 5.697516 5.818069 38 F 7.927619 9.109055 8.313579 7.767468 7.992535 39 F 6.508179 7.979572 7.706521 8.113676 7.561485 40 F 10.754592 10.765574 9.214251 6.975654 8.309531 41 F 9.799063 9.611066 7.898359 5.269868 7.201906 42 F 6.118338 5.132034 3.656060 2.385715 2.372789 43 F 4.213551 3.000654 2.384144 3.656819 1.356019 44 F 3.027362 3.467059 2.710915 3.610680 2.600216 45 F 5.143690 5.628185 5.089658 5.458335 4.405181 46 F 5.132080 6.096661 6.943671 8.881306 6.911597 47 F 10.140112 10.687606 9.911085 9.264564 8.991740 48 F 9.074894 9.745096 9.411136 9.561900 8.614845 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.773594 2.397144 0.000000 29 S 8.220892 8.701638 7.254396 0.000000 30 S 4.654642 3.418963 4.010980 9.273004 0.000000 31 S 4.081470 2.783038 2.754242 9.296275 2.073675 32 S 9.220669 8.562460 7.329689 7.170997 6.393699 33 F 1.355680 2.372489 4.129107 8.989397 5.462301 34 F 2.373087 1.355740 3.641369 9.826360 3.222827 35 F 6.348842 7.514412 7.143297 5.144667 9.655029 36 F 4.340909 3.859693 3.595026 6.408257 3.002303 37 F 6.762508 6.410511 5.403241 5.136293 5.130004 38 F 8.346377 8.107601 7.741721 6.184231 6.619257 39 F 8.039874 8.258458 7.793247 4.356868 7.885232 40 F 9.065474 8.033948 7.167169 9.512383 5.143028 41 F 7.427070 6.183483 5.907966 10.247838 3.025040 42 F 4.129794 3.643883 1.356438 7.118728 4.381770 43 F 3.643118 4.130885 2.373128 5.907792 6.211931 44 F 3.260996 3.683770 3.113854 5.128428 4.988908 45 F 5.846759 6.025689 4.639471 3.000029 6.279493 46 F 8.000891 8.908152 7.945413 3.028475 10.380129 47 F 10.445657 10.167394 8.665539 5.466770 8.782233 48 F 10.206277 10.292760 8.716540 3.255945 9.777700 31 32 33 34 35 31 S 0.000000 32 S 7.093288 0.000000 33 F 5.152902 10.291488 0.000000 34 F 3.033353 9.112070 2.717041 0.000000 35 F 9.523224 10.771040 6.402175 8.508446 0.000000 36 F 3.864869 5.161197 5.227899 4.426269 7.251895 37 F 5.891873 3.057162 7.711885 7.096425 7.874961 38 F 7.977046 4.454818 8.949362 8.503784 8.604524 39 F 8.868324 6.281501 8.505609 8.896897 6.413902 40 F 5.857362 2.973392 10.133771 8.263488 12.271255 41 F 3.797169 5.113181 8.393296 6.120242 11.874116 42 F 2.986343 6.647455 5.485389 4.768078 7.846391 43 F 5.122585 8.182873 4.766776 5.486556 5.494317 44 F 4.998048 6.970147 4.097729 4.739676 4.768931 45 F 6.371064 5.358414 6.792286 7.085356 5.482451 46 F 10.320022 9.799261 8.392237 10.010850 2.708946 47 F 9.301177 3.130487 11.467107 10.963809 10.076794 48 F 10.082035 5.429111 11.127645 11.276292 8.283721 36 37 38 39 40 36 F 0.000000 37 F 2.706537 0.000000 38 F 4.348999 2.860964 0.000000 39 F 5.033026 3.886831 2.711986 0.000000 40 F 5.482944 4.769811 6.248280 8.391874 0.000000 41 F 4.767660 5.484284 7.065436 8.985337 2.708107 42 F 3.966661 5.175388 7.804434 8.025135 6.496279 43 F 4.838851 5.984698 8.280429 7.583246 8.746013 44 F 2.650188 4.122116 5.732689 5.045378 7.792501 45 F 3.488032 2.759963 4.702599 3.898443 7.090181 46 F 7.592635 7.245945 7.927973 5.521791 11.835521 47 F 6.659802 3.975523 4.767340 5.486272 6.084145 48 F 7.129980 4.771949 5.486812 4.768016 8.277056 41 42 43 44 45 41 F 0.000000 42 F 5.561243 0.000000 43 F 7.988989 2.711612 0.000000 44 F 7.117387 3.845695 3.016317 0.000000 45 F 7.396680 4.566159 4.092192 2.705675 0.000000 46 F 12.043737 8.243779 6.179038 5.485537 4.769633 47 F 8.095764 8.004571 8.674997 7.535985 5.090891 48 F 9.822897 8.225329 8.015695 7.030319 4.361588 46 47 48 46 F 0.000000 47 F 8.397834 0.000000 48 F 6.174087 2.718084 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.34D+00 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 6 0 4.636470 -0.968061 -0.443444 2 6 0 3.004724 -1.989352 1.553638 3 6 0 4.359073 -0.173800 0.674364 4 6 0 4.111746 -2.255253 -0.556078 5 6 0 3.253845 -2.768645 0.422495 6 6 0 3.532495 -0.699085 1.668181 7 16 0 5.032513 1.462579 0.857010 8 16 0 2.555441 -4.398310 0.297303 9 6 0 -0.154551 -3.654677 -0.620561 10 6 0 -2.636797 -2.831495 0.481229 11 6 0 -1.126513 -4.590324 -0.260648 12 6 0 -0.438863 -2.300696 -0.412106 13 6 0 -1.664780 -1.895041 0.118687 14 6 0 -2.360960 -4.182586 0.255490 15 6 0 2.707747 2.895010 -0.304613 16 6 0 0.126493 3.790623 0.466158 17 6 0 2.365482 4.248091 -0.367863 18 6 0 1.745761 1.998480 0.169360 19 6 0 0.471722 2.437262 0.534322 20 6 0 1.084792 4.685556 -0.013503 21 16 0 -4.167487 -2.335298 1.241287 22 16 0 -5.147202 -1.541702 -0.410765 23 6 0 -4.409474 0.076857 -0.481705 24 6 0 -3.237336 2.652588 -0.621330 25 6 0 -3.507068 0.400099 -1.496107 26 6 0 -4.714911 1.058995 0.466419 27 6 0 -4.157132 2.335696 0.383268 28 6 0 -2.947816 1.678946 -1.579519 29 16 0 1.373362 -4.144858 -1.387202 30 16 0 -1.467349 4.346503 1.024386 31 16 0 -2.519861 4.273647 -0.760843 32 16 0 4.313728 2.374727 -0.865228 33 9 0 -5.581560 0.781351 1.471257 34 9 0 -4.489159 3.264125 1.313756 35 9 0 -3.282791 -5.125366 0.568927 36 9 0 -0.430544 1.529214 0.982732 37 9 0 2.033512 0.675933 0.257694 38 9 0 3.241427 0.034578 2.770605 39 9 0 2.207681 -2.462412 2.544157 40 9 0 3.270136 5.158320 -0.805348 41 9 0 0.795014 6.006137 -0.106187 42 9 0 -2.091236 1.955628 -2.594231 43 9 0 -3.176435 -0.524046 -2.431749 44 9 0 -1.895353 -0.570737 0.298602 45 9 0 0.466801 -1.353991 -0.763198 46 9 0 -0.897740 -5.913217 -0.445572 47 9 0 5.440073 -0.491656 -1.426604 48 9 0 4.408484 -2.996277 -1.651725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0554610 0.0500786 0.0297619 Leave Link 202 at Mon Sep 24 18:53:49 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9113.4628993482 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:53:49 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.75D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:53:50 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:53:50 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.881454 0.010915 -0.007909 0.472077 Ang= 56.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.55189494512 Leave Link 401 at Mon Sep 24 18:54:05 2018, MaxMem= 262144000 cpu: 14.7 elap: 14.8 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.41695551437 DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.41695551437 IErMin= 1 ErrMin= 2.49D-02 ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.14D-03 MaxDP=8.38D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 5.13D-03 CP: 9.93D-01 E= -5611.38790632641 Delta-E= 0.029049187968 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -5611.41695551437 IErMin= 1 ErrMin= 2.49D-02 ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.86D-01 BMatP= 1.43D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D+00 0.233D+00 Coeff: 0.767D+00 0.233D+00 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=2.79D-03 MaxDP=4.54D-02 DE= 2.90D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.76D-03 CP: 9.97D-01 4.20D-01 E= -5611.72954499704 Delta-E= -0.341638670636 Rises=F Damp=F DIIS: error= 5.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.72954499704 IErMin= 3 ErrMin= 5.30D-03 ErrMax= 5.30D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-02 BMatP= 1.43D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D+00 0.242D-01 0.123D+01 Coeff: -0.250D+00 0.242D-01 0.123D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=9.76D-04 MaxDP=2.14D-02 DE=-3.42D-01 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 4.58D-04 CP: 9.96D-01 5.65D-01 1.25D+00 E= -5611.75623196709 Delta-E= -0.026686970043 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.75623196709 IErMin= 4 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-04 BMatP= 1.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01-0.132D-01 0.147D+00 0.914D+00 Coeff: -0.480D-01-0.132D-01 0.147D+00 0.914D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=4.51D-03 DE=-2.67D-02 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 1.25D-04 CP: 9.96D-01 5.63D-01 1.34D+00 1.09D+00 E= -5611.75790255527 Delta-E= -0.001670588184 Rises=F Damp=F DIIS: error= 5.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.75790255527 IErMin= 5 ErrMin= 5.87D-04 ErrMax= 5.87D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.79D-05 BMatP= 7.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-01 0.306D-02-0.180D+00-0.230D+00 0.137D+01 Coeff: 0.388D-01 0.306D-02-0.180D+00-0.230D+00 0.137D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.98D-03 DE=-1.67D-03 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: RMSU= 3.62D-05 CP: 9.96D-01 5.68D-01 1.36D+00 1.27D+00 1.47D+00 E= -5611.75822373294 Delta-E= -0.000321177666 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.75822373294 IErMin= 6 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-06 BMatP= 9.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-02 0.123D-02-0.390D-01-0.790D-01 0.201D+00 0.906D+00 Coeff: 0.901D-02 0.123D-02-0.390D-01-0.790D-01 0.201D+00 0.906D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=6.09D-04 DE=-3.21D-04 OVMax= 0.00D+00 Cycle 7 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 9.96D-01 5.69D-01 1.36D+00 1.29D+00 1.58D+00 CP: 9.87D-01 E= -5611.75823582387 Delta-E= -0.000012090939 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.75823582387 IErMin= 7 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.89D-07 BMatP= 5.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02-0.320D-03 0.183D-01 0.268D-01-0.145D+00-0.226D-01 Coeff-Com: 0.113D+01 Coeff: -0.392D-02-0.320D-03 0.183D-01 0.268D-01-0.145D+00-0.226D-01 Coeff: 0.113D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=2.37D-04 DE=-1.21D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -5611.75824080281 Delta-E= -0.000004978932 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.75824080281 IErMin= 1 ErrMin= 7.85D-06 ErrMax= 7.85D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.18D-08 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=2.37D-04 DE=-4.98D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 E= -5611.75824090644 Delta-E= -0.000000103637 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.75824090644 IErMin= 2 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-08 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D+00 0.843D+00 Coeff: 0.157D+00 0.843D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=3.03D-05 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 1.07D+00 E= -5611.75824092854 Delta-E= -0.000000022099 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.75824092854 IErMin= 3 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D+00-0.871D-02 0.122D+01 Coeff: -0.208D+00-0.871D-02 0.122D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=3.23D-05 DE=-2.21D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.35D+00 1.33D+00 E= -5611.75824093656 Delta-E= -0.000000008020 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.75824093656 IErMin= 4 ErrMin= 6.68D-07 ErrMax= 6.68D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02-0.801D-01-0.468D-01 0.113D+01 Coeff: -0.763D-02-0.801D-01-0.468D-01 0.113D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.10D-05 DE=-8.02D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 1.00D+00 1.40D+00 1.49D+00 1.30D+00 E= -5611.75824093717 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.75824093717 IErMin= 5 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01-0.110D-01-0.124D+00 0.176D+00 0.939D+00 Coeff: 0.196D-01-0.110D-01-0.124D+00 0.176D+00 0.939D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=2.85D-06 DE=-6.11D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 1.41D+00 1.51D+00 1.45D+00 1.11D+00 E= -5611.75824093728 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.75824093728 IErMin= 6 ErrMin= 8.22D-08 ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-03 0.103D-01 0.180D-01-0.154D+00-0.972D-01 0.122D+01 Coeff: -0.879D-03 0.103D-01 0.180D-01-0.154D+00-0.972D-01 0.122D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.30D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 8.47D-09 CP: 1.00D+00 1.42D+00 1.52D+00 1.50D+00 1.30D+00 CP: 1.37D+00 E= -5611.75824093725 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5611.75824093728 IErMin= 7 ErrMin= 2.56D-08 ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-13 BMatP= 2.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.294D-02 0.186D-01-0.496D-01-0.134D+00 0.224D+00 Coeff-Com: 0.941D+00 Coeff: -0.255D-02 0.294D-02 0.186D-01-0.496D-01-0.134D+00 0.224D+00 Coeff: 0.941D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=3.34D-07 DE= 2.36D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.75824094 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0118 KE= 5.546387353304D+03 PE=-3.155212572062D+04 EE= 1.128051722703D+04 Leave Link 502 at Mon Sep 24 18:54:52 2018, MaxMem= 262144000 cpu: 46.2 elap: 47.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:54:52 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:54:53 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:55:23 2018, MaxMem= 262144000 cpu: 30.5 elap: 30.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 4.59504116D-02 3.96588937D-02 1.75896698D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007115494 0.005512686 -0.001887844 2 6 0.003491333 -0.003363808 0.002056259 3 6 -0.001199972 -0.002128472 -0.006098898 4 6 0.007385416 -0.000407130 0.004663155 5 6 -0.000813529 0.003649550 -0.004767606 6 6 -0.002235919 0.005174529 -0.010791112 7 16 -0.000013869 0.000869709 -0.001644193 8 16 -0.000537055 0.001908863 -0.003661661 9 6 -0.002964662 0.001533970 0.001163826 10 6 0.002123676 -0.002770252 0.000334512 11 6 -0.002008913 -0.006657849 -0.003434675 12 6 0.001827770 -0.006711109 -0.002434587 13 6 0.002158172 0.006673257 -0.000159350 14 6 -0.001417499 0.007157908 0.003991136 15 6 -0.003327872 0.002696153 0.000454519 16 6 0.002482890 -0.002237219 -0.000573134 17 6 0.002050103 -0.005075862 -0.003959316 18 6 -0.001381695 -0.006847949 -0.000301601 19 6 -0.001795428 0.005510133 0.003629536 20 6 0.000899838 0.006103028 0.003665426 21 16 -0.000793767 0.000040123 -0.000146999 22 16 -0.000242097 -0.001940842 0.001734687 23 6 0.001206386 0.002890062 0.001132261 24 6 0.001031171 -0.005348421 0.003672801 25 6 0.005157082 -0.004081461 0.008465640 26 6 0.006365442 -0.003976822 0.001667721 27 6 -0.006040425 0.000845588 -0.004234194 28 6 -0.005188852 0.003015265 -0.001071637 29 16 0.003173625 -0.002968937 0.000648296 30 16 -0.003441066 0.002862190 -0.000155546 31 16 0.001311355 -0.001942754 0.002821829 32 16 0.001160816 0.000787046 -0.000092552 33 9 0.001236382 0.000868076 0.000335699 34 9 -0.001485550 0.001090155 0.000804711 35 9 0.001361998 0.000802077 0.000812894 36 9 0.000200188 0.000335673 0.000748362 37 9 -0.000238639 -0.005283642 0.012265512 38 9 -0.001111718 0.000449962 0.001026192 39 9 0.001344576 0.000496715 0.000504985 40 9 -0.001113362 -0.000864892 -0.000927002 41 9 -0.000610560 0.000050769 0.001404398 42 9 -0.001427025 -0.000519466 -0.000898361 43 9 0.001007751 -0.000546686 -0.000932169 44 9 -0.000632827 0.004827402 -0.005600226 45 9 -0.000755987 0.000305348 -0.001540572 46 9 0.000744754 -0.000220018 -0.001461732 47 9 -0.001194658 -0.001056734 -0.000550142 48 9 0.001367713 -0.001505913 -0.000679248 ------------------------------------------------------------------- Cartesian Forces: Max 0.012265512 RMS 0.003305438 Leave Link 716 at Mon Sep 24 18:55:23 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047536440 RMS 0.006852134 Search for a local minimum. Step number 4 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68521D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.00D-02 DEPred=-3.75D-03 R=-2.68D+00 Trust test=-2.68D+00 RLast= 6.91D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00666 0.00737 0.00792 0.00805 Eigenvalues --- 0.01442 0.01510 0.01549 0.01727 0.01761 Eigenvalues --- 0.01786 0.01838 0.01839 0.01881 0.01899 Eigenvalues --- 0.01914 0.01982 0.02028 0.02031 0.02051 Eigenvalues --- 0.02066 0.02068 0.02074 0.02075 0.02078 Eigenvalues --- 0.02079 0.02080 0.02082 0.02086 0.02090 Eigenvalues --- 0.02094 0.02097 0.02100 0.02103 0.02105 Eigenvalues --- 0.02106 0.02109 0.02110 0.02121 0.02134 Eigenvalues --- 0.02345 0.04177 0.07495 0.10283 0.12642 Eigenvalues --- 0.13770 0.14243 0.18343 0.24206 0.24630 Eigenvalues --- 0.24941 0.24948 0.24965 0.24966 0.24968 Eigenvalues --- 0.24971 0.24972 0.24977 0.24981 0.24984 Eigenvalues --- 0.24987 0.24989 0.24990 0.24990 0.24991 Eigenvalues --- 0.24992 0.24993 0.24994 0.24994 0.24995 Eigenvalues --- 0.24996 0.24996 0.24997 0.24997 0.24997 Eigenvalues --- 0.24997 0.24998 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25024 Eigenvalues --- 0.25460 0.25682 0.25786 0.26200 0.28469 Eigenvalues --- 0.28566 0.28593 0.28720 0.28804 0.28841 Eigenvalues --- 0.28941 0.29394 0.40065 0.40970 0.41350 Eigenvalues --- 0.41565 0.41568 0.41575 0.41760 0.41843 Eigenvalues --- 0.44614 0.44764 0.44887 0.44912 0.44962 Eigenvalues --- 0.44987 0.45092 0.45099 0.45438 0.45511 Eigenvalues --- 0.45563 0.45602 0.46207 0.46386 0.46497 Eigenvalues --- 0.46640 0.54298 0.58718 0.59039 0.59042 Eigenvalues --- 0.59104 0.59170 0.59235 0.59427 0.59444 Eigenvalues --- 0.59460 0.59480 0.59534 0.59614 0.59702 Eigenvalues --- 0.59770 0.60105 0.62809 RFO step: Lambda=-4.25774959D-03 EMin= 5.51287757D-03 Quartic linear search produced a step of -0.76751. Iteration 1 RMS(Cart)= 0.20601271 RMS(Int)= 0.00446793 Iteration 2 RMS(Cart)= 0.00995639 RMS(Int)= 0.00035431 Iteration 3 RMS(Cart)= 0.00004302 RMS(Int)= 0.00035405 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035405 ITry= 1 IFail=0 DXMaxC= 8.77D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64379 -0.00112 -0.00002 -0.00014 -0.00039 2.64340 R2 2.63540 0.00902 0.00887 -0.00038 0.00830 2.64369 R3 2.56289 0.00167 0.00231 -0.00293 -0.00062 2.56227 R4 2.63808 -0.00089 -0.00171 0.00109 -0.00047 2.63761 R5 2.64322 0.00454 0.00755 -0.00150 0.00630 2.64952 R6 2.56348 0.00133 0.00237 -0.00315 -0.00078 2.56270 R7 2.63671 0.00149 -0.00094 0.00177 0.00093 2.63764 R8 3.36170 0.00258 0.00267 -0.00209 0.00063 3.36234 R9 2.64371 -0.00083 -0.00005 0.00018 0.00016 2.64387 R10 2.56169 0.00203 0.00237 -0.00298 -0.00061 2.56108 R11 3.35885 0.00109 0.00301 -0.00079 0.00228 3.36113 R12 2.56218 0.00122 0.00245 -0.00337 -0.00093 2.56125 R13 3.92534 0.01407 0.00624 0.00808 0.01446 3.93981 R14 3.91821 0.00607 0.01137 0.00966 0.02091 3.93912 R15 2.63864 -0.00032 0.00041 0.00039 0.00068 2.63932 R16 2.64396 -0.00307 -0.00317 0.00291 -0.00018 2.64378 R17 3.36060 0.00264 0.00153 0.00453 0.00608 3.36668 R18 2.64102 0.00040 -0.00018 -0.00063 -0.00061 2.64041 R19 2.64054 0.00231 -0.00003 0.00086 0.00069 2.64123 R20 3.36292 0.00767 0.00319 0.00015 0.00336 3.36628 R21 2.64326 0.01043 0.00790 0.00127 0.00891 2.65217 R22 2.56096 0.00153 0.00264 -0.00342 -0.00078 2.56018 R23 2.63830 0.00454 0.00703 -0.00082 0.00648 2.64478 R24 2.56317 0.00097 0.00229 -0.00353 -0.00124 2.56193 R25 2.56287 -0.00238 0.00193 -0.00399 -0.00206 2.56081 R26 2.56115 0.00166 0.00254 -0.00341 -0.00087 2.56029 R27 2.64019 0.00450 -0.00027 0.00253 0.00217 2.64236 R28 2.64145 0.00119 0.00041 0.00002 0.00052 2.64197 R29 3.36146 0.01343 0.00294 0.00531 0.00824 3.36970 R30 2.64252 -0.00716 -0.00144 -0.00114 -0.00241 2.64011 R31 2.63839 -0.00001 -0.00018 0.00083 0.00050 2.63889 R32 3.35976 0.00076 0.00274 0.00030 0.00304 3.36279 R33 2.64367 0.01174 0.00747 0.00166 0.00889 2.65256 R34 2.56217 0.00152 0.00260 -0.00350 -0.00090 2.56127 R35 2.63812 0.00038 0.00666 -0.00213 0.00478 2.64289 R36 2.56316 -0.00874 0.00178 -0.00616 -0.00438 2.55879 R37 2.56314 0.00047 0.00202 -0.00335 -0.00133 2.56181 R38 2.56091 0.00140 0.00253 -0.00339 -0.00086 2.56005 R39 3.92723 0.01242 0.00689 0.00291 0.00967 3.93689 R40 3.36404 0.00221 0.00230 -0.00262 -0.00039 3.36365 R41 2.63739 0.00059 -0.00034 0.00101 0.00069 2.63809 R42 2.64347 -0.00014 -0.00075 0.00083 -0.00001 2.64347 R43 2.64269 0.00009 -0.00042 0.00129 0.00072 2.64341 R44 2.63881 -0.00024 -0.00141 0.00148 0.00020 2.63901 R45 3.36035 0.00288 0.00172 0.00196 0.00360 3.36394 R46 2.64235 0.00712 0.00716 0.00062 0.00793 2.65029 R47 2.56251 0.00135 0.00248 -0.00324 -0.00076 2.56174 R48 2.63750 0.00865 0.00894 -0.00098 0.00774 2.64524 R49 2.56186 0.00142 0.00218 -0.00305 -0.00087 2.56099 R50 2.56198 0.00189 0.00246 -0.00318 -0.00072 2.56125 R51 2.56330 0.00149 0.00241 -0.00314 -0.00073 2.56257 R52 3.91868 0.00479 0.00983 0.00542 0.01536 3.93404 A1 2.11055 0.00020 0.00015 0.00031 0.00026 2.11082 A2 2.09124 -0.00039 -0.00128 0.00061 -0.00086 2.09038 A3 2.08130 0.00024 0.00118 -0.00063 0.00038 2.08168 A4 2.11059 0.00047 0.00152 -0.00113 0.00046 2.11105 A5 2.09650 -0.00102 -0.00129 -0.00032 -0.00164 2.09487 A6 2.07554 0.00050 0.00005 0.00077 0.00080 2.07635 A7 2.06329 -0.00160 -0.00072 -0.00130 -0.00214 2.06115 A8 2.12845 0.00199 -0.00459 0.00750 0.00258 2.13103 A9 2.09144 -0.00038 0.00511 -0.00609 -0.00044 2.09099 A10 2.10941 0.00012 0.00049 0.00007 0.00084 2.11025 A11 2.07998 0.00068 0.00142 -0.00035 0.00096 2.08093 A12 2.09323 -0.00091 -0.00162 -0.00041 -0.00215 2.09108 A13 2.06162 -0.00054 -0.00062 -0.00055 -0.00123 2.06038 A14 2.09298 -0.00100 0.00501 -0.00401 0.00135 2.09433 A15 2.12722 0.00182 -0.00342 0.00570 0.00125 2.12847 A16 2.10886 0.00131 0.00024 0.00148 0.00135 2.11021 A17 2.07685 0.00040 0.00056 0.00037 0.00055 2.07740 A18 2.09740 -0.00164 -0.00076 -0.00142 -0.00256 2.09483 A19 1.75973 0.02332 0.00091 0.01431 0.01657 1.77630 A20 1.74077 -0.01902 -0.00439 0.01228 0.00789 1.74867 A21 2.05851 -0.00170 0.00137 -0.00469 -0.00343 2.05508 A22 2.12290 0.00808 0.00090 -0.00059 -0.00057 2.12234 A23 2.10083 -0.00645 -0.00181 0.00405 0.00322 2.10405 A24 2.05860 -0.00486 -0.00010 -0.00328 -0.00329 2.05531 A25 2.12022 0.00837 0.00138 0.00080 0.00299 2.12321 A26 2.10412 -0.00354 -0.00232 0.00262 -0.00033 2.10380 A27 2.11076 -0.00094 -0.00008 0.00135 0.00134 2.11210 A28 2.09604 -0.00027 -0.00193 0.00024 -0.00177 2.09427 A29 2.07588 0.00117 0.00233 -0.00136 0.00088 2.07676 A30 2.11327 0.00296 -0.00105 0.00338 0.00223 2.11550 A31 2.09578 -0.00273 -0.00184 0.00019 -0.00139 2.09439 A32 2.07364 -0.00018 0.00325 -0.00396 -0.00045 2.07319 A33 2.11139 0.00222 0.00125 0.00112 0.00217 2.11356 A34 2.09629 0.00184 -0.00142 -0.00062 -0.00206 2.09422 A35 2.07538 -0.00406 0.00016 -0.00013 0.00000 2.07538 A36 2.11261 0.00245 -0.00064 0.00250 0.00191 2.11451 A37 2.09553 -0.00197 -0.00110 -0.00081 -0.00198 2.09355 A38 2.07468 -0.00042 0.00196 -0.00147 0.00041 2.07509 A39 2.05773 -0.00902 -0.00033 -0.00637 -0.00693 2.05080 A40 2.08309 -0.00475 -0.00198 -0.00061 -0.00358 2.07950 A41 2.14197 0.01371 0.00148 0.00631 0.00834 2.15031 A42 2.05743 -0.00204 0.00063 -0.00363 -0.00299 2.05444 A43 2.10437 -0.01267 0.00025 -0.00470 -0.00390 2.10047 A44 2.12089 0.01470 -0.00094 0.00847 0.00696 2.12786 A45 2.11256 0.00346 -0.00001 0.00346 0.00359 2.11615 A46 2.09593 -0.00261 -0.00153 -0.00151 -0.00310 2.09282 A47 2.07443 -0.00083 0.00169 -0.00192 -0.00030 2.07414 A48 2.11196 0.00508 0.00060 0.00380 0.00428 2.11623 A49 2.09610 0.00582 -0.00132 0.00281 0.00158 2.09768 A50 2.07493 -0.01092 0.00084 -0.00678 -0.00585 2.06909 A51 2.11385 0.00422 -0.00027 0.00279 0.00237 2.11622 A52 2.09418 -0.00294 -0.00161 -0.00045 -0.00214 2.09204 A53 2.07498 -0.00123 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-0.02533 0.00384 0.03217 0.01254 0.04476 0.01943 D84 3.13609 0.00136 0.01308 -0.00289 0.01031 -3.13679 D85 3.13748 0.00483 0.02248 0.02169 0.04422 -3.10149 D86 0.01570 0.00234 0.00339 0.00625 0.00978 0.02548 D87 -1.41358 -0.01872 -0.21733 0.10872 -0.11013 -1.52371 D88 1.89309 -0.00005 -0.02701 0.12486 0.09722 1.99031 D89 -1.25158 -0.00085 -0.04377 0.12742 0.08300 -1.16858 D90 3.11367 0.00346 0.01743 0.00337 0.02081 3.13448 D91 -0.00964 -0.00036 0.00054 -0.01879 -0.01826 -0.02790 D92 -0.02495 0.00423 0.03369 0.00088 0.03456 0.00962 D93 3.13493 0.00042 0.01681 -0.02129 -0.00451 3.13042 D94 -3.11334 -0.00223 -0.01275 -0.00537 -0.01798 -3.13132 D95 0.00907 -0.00015 0.00539 0.00268 0.00810 0.01717 D96 0.02525 -0.00301 -0.02907 -0.00287 -0.03184 -0.00659 D97 -3.13553 -0.00093 -0.01094 0.00519 -0.00577 -3.14129 D98 0.05869 0.00086 -0.02038 0.00052 -0.01981 0.03888 D99 -3.11434 -0.00110 -0.01171 -0.00280 -0.01448 -3.12882 D100 3.13280 0.00557 0.00543 0.01847 0.02384 -3.12654 D101 -0.04023 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Maximum Force 0.047536 0.000450 NO RMS Force 0.006852 0.000300 NO Maximum Displacement 0.877267 0.001800 NO RMS Displacement 0.209287 0.001200 NO Predicted change in Energy=-4.756395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:55:23 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399128 -0.530728 -4.483501 2 6 0 0.308797 1.590921 -3.950319 3 6 0 -1.931067 0.638590 -3.929917 4 6 0 -0.029784 -0.643642 -4.746740 5 6 0 0.848551 0.403017 -4.446007 6 6 0 -1.064345 1.706390 -3.691591 7 16 0 -3.656479 0.792363 -3.523573 8 16 0 2.605436 0.254084 -4.679901 9 6 0 3.252119 -0.622890 -1.887157 10 6 0 3.648019 0.486673 0.703871 11 6 0 4.522752 -0.234633 -1.456534 12 6 0 2.183746 -0.453654 -0.999900 13 6 0 2.376638 0.102718 0.269747 14 6 0 4.719426 0.300862 -0.174236 15 6 0 -3.716137 -0.295571 -0.689669 16 6 0 -3.371760 0.497424 2.024719 17 6 0 -4.786360 -0.306856 0.210152 18 6 0 -2.469351 0.110813 -0.204924 19 6 0 -2.303143 0.510805 1.124868 20 6 0 -4.614367 0.071418 1.550909 21 16 0 3.901757 1.252291 2.292168 22 16 0 3.784914 -0.393332 3.564358 23 6 0 2.032081 -0.467527 3.864942 24 6 0 -0.764979 -0.603869 4.337952 25 6 0 1.277720 -1.548885 3.406178 26 6 0 1.372329 0.537050 4.580742 27 6 0 -0.004413 0.465095 4.823319 28 6 0 -0.102310 -1.619752 3.645797 29 16 0 2.999672 -1.397902 -3.471334 30 16 0 -3.143849 1.053805 3.699582 31 16 0 -2.520756 -0.711098 4.611052 32 16 0 -3.969193 -0.900695 -2.347825 33 9 0 2.070147 1.603142 5.042388 34 9 0 -0.608323 1.463356 5.513074 35 9 0 5.972712 0.649299 0.204543 36 9 0 -1.073851 0.901027 1.542432 37 9 0 -1.386463 0.100463 -1.017762 38 9 0 -1.538444 2.858677 -3.158249 39 9 0 1.121882 2.636960 -3.660896 40 9 0 -6.014092 -0.703677 -0.204843 41 9 0 -5.679930 0.029499 2.386421 42 9 0 -0.798354 -2.681537 3.169342 43 9 0 1.873643 -2.538687 2.697052 44 9 0 1.306139 0.259988 1.085622 45 9 0 0.936936 -0.848422 -1.357089 46 9 0 5.590801 -0.384321 -2.276485 47 9 0 -2.213012 -1.583882 -4.742182 48 9 0 0.453672 -1.805166 -5.250596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775371 0.000000 3 C 1.398829 2.433997 0.000000 4 C 1.398981 2.396287 2.434379 0.000000 5 C 2.434203 1.395763 2.836921 1.399074 0.000000 6 C 2.396643 1.402067 1.395780 2.776023 2.434562 7 S 2.787054 4.067336 1.779271 4.087930 4.614951 8 S 4.085466 2.755716 4.614128 2.784737 1.778632 9 C 5.327626 4.221462 5.712234 4.352991 3.657505 10 C 7.308737 5.833632 7.254052 6.671807 5.862189 11 C 6.657242 5.225804 6.966486 5.631902 4.779467 12 C 4.997840 4.049777 5.168142 4.355987 3.793717 13 C 6.103362 4.929470 6.039922 5.613649 4.966243 14 C 7.529808 5.947832 7.645146 6.659945 5.765599 15 C 4.451629 5.512784 3.815539 5.492739 5.952687 16 C 6.877885 7.102345 6.128067 7.636982 7.725945 17 C 5.792568 6.846291 5.117297 6.878170 7.344110 18 C 4.456813 4.892526 3.800509 5.210450 5.392647 19 C 5.775451 5.809165 5.070070 6.401303 6.401518 20 C 6.863996 7.537236 6.128721 7.822410 8.118893 21 S 8.785684 7.210595 8.550603 8.282379 7.446230 22 S 9.573986 8.514166 9.481638 9.148165 8.568684 23 C 9.026279 8.263488 8.814186 8.856826 8.439815 24 C 8.844520 8.640922 8.441630 9.114478 8.987504 25 C 8.393403 8.057000 8.300582 8.306570 8.102526 26 C 9.538429 8.661452 9.129844 9.505886 9.042925 27 C 9.463287 8.851119 8.964443 9.634105 9.308695 28 C 8.303807 8.257022 8.113933 8.449422 8.394821 29 S 4.596294 4.050099 5.354418 3.372413 2.969953 30 S 8.515729 8.410127 7.736439 9.160736 9.094690 31 S 9.165232 9.306059 8.667037 9.683892 9.727476 32 S 3.362027 5.203588 3.004392 4.619504 5.414119 33 F 10.360108 9.163584 9.871287 10.260836 9.641692 34 F 10.224151 9.508585 9.570787 10.489897 10.120776 35 F 8.815569 7.087275 8.919843 7.887766 6.924254 36 F 6.202225 5.705960 5.545294 6.559707 6.309123 37 F 3.522771 3.700711 3.011116 4.037270 4.103619 38 F 3.641946 2.376317 2.382941 4.131053 3.658734 39 F 4.131153 1.356124 3.658737 3.642492 2.383613 40 F 6.295611 7.698875 5.687613 7.512947 8.142978 41 F 8.113874 8.857605 7.370284 9.124651 9.457412 42 F 7.972009 8.376709 7.918697 8.210242 8.379756 43 F 8.142683 7.980598 8.275725 7.913550 7.792800 44 F 6.241702 5.303469 5.981511 6.051255 5.552366 45 F 3.915684 3.615217 4.129902 3.530753 3.333965 46 F 7.331539 5.882421 7.769086 6.144948 5.274056 47 F 1.355897 4.131094 2.382992 2.377090 3.661783 48 F 2.376025 3.639384 3.661027 1.355263 2.383142 6 7 8 9 10 6 C 0.000000 7 S 2.753695 0.000000 8 S 4.068567 6.390494 0.000000 9 C 5.226221 7.239443 2.997783 0.000000 10 C 6.558519 8.445142 5.488723 2.846277 0.000000 11 C 6.322871 8.498659 3.782200 1.396670 2.439834 12 C 4.739313 6.483033 3.771090 1.399030 2.435394 13 C 5.486741 7.159846 4.957244 2.438280 1.397246 14 C 6.913704 9.034125 4.977163 2.437295 1.397681 15 C 4.477877 3.036145 7.495756 7.077974 7.535559 16 C 6.281875 5.563416 8.985433 7.773908 7.142972 17 C 5.755879 4.052852 8.880648 8.313587 8.486000 18 C 4.083718 3.589877 6.767526 6.008615 6.195918 19 C 5.114911 4.849618 7.606273 6.420163 5.966083 20 C 6.539082 5.214180 9.538443 8.613011 8.316065 21 S 7.789336 9.547844 7.161467 4.626564 1.781360 22 S 8.976243 10.344998 8.353330 5.482297 2.995920 23 C 8.450738 9.409421 8.594405 5.882115 3.676156 24 C 8.360650 8.491985 9.665269 7.408739 5.819826 25 C 8.152325 8.823221 8.390363 5.724955 4.130893 26 C 8.702656 9.541175 9.346663 6.834675 4.495712 27 C 8.669946 9.116759 9.857334 7.537852 5.505505 28 C 8.113322 8.357648 8.953234 6.546717 5.211230 29 S 5.118728 7.007449 2.084493 1.781570 4.626480 30 S 7.705818 7.246041 10.193603 8.656290 7.444823 31 S 8.769222 8.349993 10.655103 8.692559 7.399628 32 S 4.128043 2.084855 7.070914 7.241321 8.322232 33 F 9.279983 10.335729 9.830024 7.373660 4.749622 34 F 9.219158 9.560465 10.755804 8.603421 6.496060 35 F 8.112797 10.326696 5.945800 3.659959 2.383270 36 F 5.295630 5.687371 7.257624 5.726990 4.813619 37 F 3.135622 3.451201 5.419420 4.774466 5.334715 38 F 1.355356 2.981474 5.125531 6.056937 6.887799 39 F 2.376235 5.123879 2.986202 4.279098 5.482362 40 F 6.516580 4.337100 9.759082 9.418034 9.777478 41 F 7.813950 6.293198 10.891768 9.923234 9.489500 42 F 8.148439 8.064241 9.045124 6.797981 5.990520 43 F 8.213843 8.965173 7.921775 5.156108 4.034103 44 F 5.525671 6.793798 5.910115 3.661110 2.383594 45 F 3.997761 5.337161 3.878207 2.385772 3.657869 46 F 7.117905 9.404893 3.885406 2.382840 3.662725 47 F 3.639927 3.035646 5.157464 6.240379 8.264283 48 F 4.131089 5.159759 3.032538 4.532307 7.135268 11 12 13 14 15 11 C 0.000000 12 C 2.393206 0.000000 13 C 2.774826 1.399558 0.000000 14 C 1.403468 2.771405 2.392705 0.000000 15 C 8.274726 5.910149 6.180697 8.472316 0.000000 16 C 8.659004 6.396602 6.023271 8.386974 2.848743 17 C 9.457411 7.075886 7.174945 9.532945 1.398278 18 C 7.111636 4.754149 4.869188 7.191355 1.398071 19 C 7.335677 5.057371 4.774737 7.144804 2.437076 20 C 9.624205 7.279881 7.107496 9.494654 2.441656 21 S 4.080361 4.086505 2.781671 2.767120 8.325836 22 S 5.077298 4.837337 3.617149 3.915649 8.623924 23 C 5.880119 4.867226 3.656409 4.911945 7.335944 24 C 7.853184 6.100017 5.188382 7.159404 5.837924 25 C 5.991950 4.629680 3.711147 5.299648 6.579162 26 C 6.853419 5.725684 4.447691 5.819678 7.373125 27 C 7.773121 6.288245 5.151285 6.878749 6.689435 28 C 7.024496 5.307386 4.528775 6.444420 5.797367 29 S 2.780717 2.768632 4.078691 4.088301 7.352203 30 S 9.328579 7.262289 6.568417 8.797982 4.627510 31 S 9.308793 7.326759 6.594974 8.737464 5.449701 32 S 8.564529 6.314698 6.937441 9.036610 1.783169 33 F 7.185310 6.383773 5.012315 5.993979 8.363173 34 F 8.819668 7.340941 6.184966 7.879201 7.157259 35 F 2.375478 4.125948 3.637960 1.354846 9.775796 36 F 6.450231 4.348627 3.763362 6.072002 3.660027 37 F 5.934950 3.612999 3.977262 6.167137 2.385764 38 F 7.014450 5.429983 5.888492 7.389702 4.559113 39 F 4.967008 4.214303 4.842184 5.527791 6.390177 40 F 10.621290 8.240096 8.442739 10.780465 2.383737 41 F 10.905631 8.575431 8.330303 10.713413 3.663943 42 F 7.463259 5.589183 5.122529 7.107750 5.394280 43 F 5.438633 4.255700 3.622407 4.940225 6.909927 44 F 4.129626 2.372527 1.355121 3.638604 5.355704 45 F 3.639328 1.355715 2.371499 4.126406 4.733094 46 F 1.354790 3.639024 4.129328 2.376598 9.441661 47 F 7.614885 5.883330 7.002066 8.513347 4.510210 48 F 5.780908 4.784157 6.149147 6.957114 6.361465 16 17 18 19 20 16 C 0.000000 17 C 2.437337 0.000000 18 C 2.436209 2.390662 0.000000 19 C 1.397088 2.769773 1.398558 0.000000 20 C 1.396441 1.403675 2.772290 2.390884 0.000000 21 S 7.317473 9.069130 6.937540 6.357136 8.629501 22 S 7.374410 9.204614 7.319664 6.620651 8.649734 23 C 5.789564 7.737859 6.095997 5.221045 7.058363 24 C 3.655024 5.770482 4.904424 3.732607 4.800147 25 C 5.264359 6.966369 5.462161 4.719034 6.386243 26 C 5.388990 7.598927 6.151649 5.045082 6.725863 27 C 4.378611 6.689113 5.611120 4.354858 5.667038 28 C 4.218961 5.955475 4.840020 3.967118 5.254262 29 S 8.625196 8.681360 6.546440 7.272419 9.238800 30 S 1.779514 4.089665 4.073002 2.762388 2.782859 31 S 2.978901 4.966316 4.885878 3.700524 3.789461 32 S 4.629341 2.750209 2.804407 4.102151 4.069567 33 F 6.320070 8.602923 7.097067 5.972087 7.695409 34 F 4.553925 6.979300 6.163465 4.799596 5.803846 35 F 9.521306 10.801477 8.469124 8.328022 10.687979 36 F 2.382411 4.125127 2.371732 1.355652 3.636424 37 F 3.654541 3.637716 1.354053 2.366335 4.125321 38 F 5.983286 5.649396 4.139985 4.943921 6.277442 39 F 7.556233 7.652345 5.587676 6.257385 8.163912 40 F 3.659987 1.355364 3.637111 4.124832 2.375430 41 F 2.382736 2.376499 4.126681 3.636738 1.354719 42 F 4.247161 5.504554 4.687763 4.078641 4.975947 43 F 6.097890 7.451268 5.856869 5.405248 7.086647 44 F 4.777135 6.181125 3.992755 3.618199 5.941754 45 F 5.640282 5.958662 3.721614 4.301827 6.333997 46 F 9.980247 10.671216 8.336821 8.642037 10.908808 47 F 7.173944 5.725253 4.850197 6.230418 6.936102 48 F 8.536161 7.715091 6.137903 7.321905 8.687177 21 22 23 24 25 21 S 0.000000 22 S 2.083313 0.000000 23 C 2.987822 1.779966 0.000000 24 C 5.423005 4.619989 2.840048 0.000000 25 C 3.996645 2.765202 1.396016 2.435955 0.000000 26 C 3.485275 2.778347 1.398862 2.434898 2.395761 27 C 4.720654 4.084224 2.436305 1.398830 2.776377 28 C 5.110137 4.076917 2.435421 1.396505 1.402470 29 S 6.407436 7.150296 7.458068 8.705632 7.091410 30 S 7.187543 7.079566 5.397412 2.968910 5.139101 31 S 7.104983 6.399845 4.619993 1.780122 4.072104 32 S 9.387051 9.764092 8.648780 7.419885 7.814013 33 F 3.322890 3.018427 2.382330 3.661292 3.638735 34 F 5.546135 5.152215 3.662838 2.383038 4.131557 35 F 3.001772 4.142692 5.493123 8.003248 6.093064 36 F 5.044023 5.419515 4.112640 3.189834 3.873694 37 F 6.344101 6.926961 5.987475 5.437462 5.421205 38 F 7.866595 9.170995 8.552047 8.293401 8.393396 39 F 6.714461 8.275186 8.191736 8.834296 8.215176 40 F 10.410808 10.503509 9.019968 6.942632 8.180732 41 F 9.659857 9.547230 7.868175 5.326009 7.206948 42 F 6.191565 5.137924 3.660200 2.384003 2.376779 43 F 4.318413 3.001288 2.383018 3.660382 1.355615 44 F 3.029464 3.565850 2.963257 3.951382 2.942415 45 F 5.149781 5.704273 5.349209 5.948933 4.826541 46 F 5.138479 6.113654 7.098489 9.175778 7.228523 47 F 9.742502 10.314607 9.661762 9.246948 8.864660 48 F 8.839153 9.528582 9.347390 9.740045 8.699683 26 27 28 29 30 26 C 0.000000 27 C 1.399801 0.000000 28 C 2.774973 2.396399 0.000000 29 S 8.439681 9.016461 7.766922 0.000000 30 S 4.630264 3.386063 4.049908 9.755806 0.000000 31 S 4.088386 2.785762 2.757943 9.811819 2.081804 32 S 8.865889 8.307236 7.168914 7.076339 6.408774 33 F 1.355219 2.376329 4.130021 9.074896 5.412083 34 F 2.377030 1.355357 3.639825 10.095743 3.144102 35 F 6.350373 7.555995 7.341439 5.151900 9.771930 36 F 3.917602 3.478211 3.423794 6.856859 2.993581 37 F 6.256579 6.013422 5.133904 5.244359 5.123533 38 F 8.588046 8.472775 8.271266 6.229847 7.270813 39 F 8.508639 8.829918 8.544355 4.454452 8.653292 40 F 8.888219 7.922416 7.114477 9.612484 5.154762 41 F 7.403176 6.191907 5.951126 10.568172 3.034024 42 F 4.130765 3.642428 1.356051 7.757016 4.442442 43 F 3.641395 4.131685 2.376752 6.373251 6.251903 44 F 3.506708 3.966106 3.474427 5.136390 5.221621 45 F 6.112850 6.388186 5.167577 3.004470 6.770613 46 F 8.103455 9.079381 8.307300 3.028029 10.680622 47 F 10.211264 10.028710 8.649540 5.368586 8.893100 48 F 10.148158 10.336716 8.915678 3.132691 10.060892 31 32 33 34 35 31 S 0.000000 32 S 7.110547 0.000000 33 F 5.159277 9.867018 0.000000 34 F 3.033033 8.870057 2.723102 0.000000 35 F 9.664730 10.380681 6.288448 8.494305 0.000000 36 F 3.756183 5.173326 4.756824 4.037193 7.176863 37 F 5.799034 3.072764 7.136638 6.716755 7.480154 38 F 8.606408 4.549528 9.047029 8.831981 8.520985 39 F 9.638642 6.337050 8.815618 9.409181 6.513291 40 F 5.949478 2.968636 9.910083 8.161675 12.069863 41 F 3.934189 5.119078 8.342314 6.128059 11.871344 42 F 2.987947 6.607931 5.485897 4.765431 8.107517 43 F 5.129739 7.891295 4.763818 5.486938 5.760054 44 F 5.293088 6.400380 4.247795 4.971478 4.764952 45 F 6.898782 5.005436 6.946052 7.411565 5.480959 46 F 10.646234 9.574195 8.361275 10.125230 2.714724 47 F 9.398906 3.046943 11.146316 10.818085 9.821571 48 F 10.358393 5.367111 10.962439 11.299012 8.138964 36 37 38 39 40 36 F 0.000000 37 F 2.700596 0.000000 38 F 5.113183 3.494643 0.000000 39 F 5.908412 4.439794 2.716459 0.000000 40 F 5.480330 4.766804 6.437731 8.603853 0.000000 41 F 4.763176 5.479722 7.476598 9.467499 2.713643 42 F 3.944300 5.061347 8.442755 8.867123 6.519278 43 F 4.674666 5.602968 8.663627 8.232616 8.602594 44 F 2.506783 3.420494 5.731953 5.311627 7.495314 45 F 3.938408 2.532530 4.807730 4.182060 7.047369 46 F 7.788057 7.106449 7.881668 5.569198 11.792677 47 F 6.853381 4.170312 4.764475 5.486913 5.984180 48 F 7.470076 4.993436 5.486153 4.765096 8.276766 41 42 43 44 45 41 F 0.000000 42 F 5.638481 0.000000 43 F 7.984268 2.717173 0.000000 44 F 7.109878 4.174128 3.278925 0.000000 45 F 7.652942 5.182675 4.491155 2.707716 0.000000 46 F 12.204234 8.703766 6.572262 5.484271 4.766460 47 F 8.089468 8.111616 8.541346 7.053196 4.682085 48 F 9.965495 8.557508 8.106755 6.718573 4.038353 46 47 48 46 F 0.000000 47 F 8.271524 0.000000 48 F 6.103625 2.723720 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.88D-01 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 6 0 4.308689 1.877627 -0.528100 2 6 0 3.964317 0.119098 1.591255 3 6 0 3.701157 2.344886 0.642068 4 6 0 4.718626 0.544997 -0.642983 5 6 0 4.515133 -0.362173 0.402502 6 6 0 3.558454 1.455988 1.708698 7 16 0 3.110413 4.015936 0.798336 8 16 0 4.937851 -2.083193 0.251063 9 6 0 2.231259 -3.027293 -0.626282 10 6 0 -0.301282 -3.702967 0.483221 11 6 0 1.940897 -4.337618 -0.239723 12 6 0 1.233585 -2.061517 -0.455380 13 6 0 -0.007518 -2.391526 0.100965 14 6 0 0.687620 -4.672728 0.295741 15 6 0 0.286341 3.769855 -0.288971 16 6 0 -2.374521 3.132477 0.504060 17 6 0 -0.724085 4.736358 -0.298584 18 6 0 -0.060402 2.477352 0.115759 19 6 0 -1.364238 2.167570 0.515772 20 6 0 -2.038203 4.419668 0.079705 21 16 0 -1.852500 -4.128259 1.248787 22 16 0 -3.130424 -4.147609 -0.396427 23 6 0 -3.619078 -2.437534 -0.468109 24 6 0 -4.392242 0.292040 -0.600441 25 6 0 -3.245070 -1.636447 -1.548496 26 6 0 -4.401768 -1.860554 0.537528 27 6 0 -4.792030 -0.518078 0.467550 28 6 0 -3.632746 -0.290384 -1.617384 29 16 0 3.778518 -2.603719 -1.401243 30 16 0 -4.014664 2.723773 1.060442 31 16 0 -4.853904 2.008064 -0.705158 32 16 0 1.907136 4.201813 -0.894057 33 9 0 -4.784769 -2.605721 1.602730 34 9 0 -5.542784 0.006217 1.466787 35 9 0 0.446904 -5.960139 0.642495 36 9 0 -1.646095 0.899755 0.904351 37 9 0 0.864917 1.488868 0.103736 38 9 0 2.977303 1.867963 2.861750 39 9 0 3.765001 -0.721982 2.636210 40 9 0 -0.444616 6.002353 -0.693764 41 9 0 -2.984205 5.388545 0.039439 42 9 0 -3.234830 0.454618 -2.678284 43 9 0 -2.475921 -2.150716 -2.539269 44 9 0 -0.934465 -1.415890 0.259890 45 9 0 1.453523 -0.782818 -0.848469 46 9 0 2.871632 -5.310388 -0.391064 47 9 0 4.477354 2.716181 -1.580163 48 9 0 5.271474 0.120541 -1.805280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551188 0.0487095 0.0294359 Leave Link 202 at Mon Sep 24 18:55:23 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9049.7609779694 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:55:24 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:55:24 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:55:24 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Lowest energy guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.985133 0.014626 -0.012379 0.170724 Ang= 19.78 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.949445 -0.003166 -0.008782 -0.313795 Ang= -36.59 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.32D-01 Max alpha theta= 6.122 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Sep 24 18:55:25 2018, MaxMem= 262144000 cpu: 0.4 elap: 0.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.55786689102 DIIS: error= 1.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.55786689102 IErMin= 1 ErrMin= 1.57D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-02 BMatP= 7.71D-02 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.589 Goal= None Shift= 0.000 GapD= 18.589 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.82D-03 MaxDP=4.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.82D-03 CP: 9.99D-01 E= -5611.73915145552 Delta-E= -0.181284564496 Rises=F Damp=F DIIS: error= 4.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.73915145552 IErMin= 2 ErrMin= 4.68D-03 ErrMax= 4.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-03 BMatP= 7.71D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 Coeff-Com: -0.470D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.448D+00 0.145D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=9.51D-04 MaxDP=1.84D-02 DE=-1.81D-01 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 2.47D-04 CP: 9.98D-01 1.50D+00 E= -5611.76673561944 Delta-E= -0.027584163916 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76673561944 IErMin= 3 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 9.26D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.109D+00-0.420D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D+00-0.416D+00 0.131D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=3.76D-03 DE=-2.76D-02 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 6.47D-05 CP: 9.98D-01 1.55D+00 1.46D+00 E= -5611.76746788140 Delta-E= -0.000732261962 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76746788140 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: 0.285D-01-0.879D-01-0.414D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.284D-01-0.877D-01-0.413D-01 0.110D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=9.84D-04 DE=-7.32D-04 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 2.52D-05 CP: 9.98D-01 1.56D+00 1.61D+00 1.19D+00 E= -5611.76752814673 Delta-E= -0.000060265327 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76752814673 IErMin= 5 ErrMin= 9.25D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-02 0.415D-01-0.175D+00 0.145D+00 0.998D+00 Coeff: -0.998D-02 0.415D-01-0.175D+00 0.145D+00 0.998D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=4.02D-04 DE=-6.03D-05 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: RMSU= 7.14D-06 CP: 9.98D-01 1.56D+00 1.64D+00 1.38D+00 1.11D+00 E= -5611.76753596931 Delta-E= -0.000007822580 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76753596931 IErMin= 6 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.883D-02-0.525D-02-0.815D-01 0.444D-01 0.104D+01 Coeff: -0.268D-02 0.883D-02-0.525D-02-0.815D-01 0.444D-01 0.104D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=1.44D-04 DE=-7.82D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -5611.76754702066 Delta-E= -0.000011051350 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76754702066 IErMin= 1 ErrMin= 8.30D-06 ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=1.44D-04 DE=-1.11D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 E= -5611.76754708596 Delta-E= -0.000000065302 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76754708596 IErMin= 2 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D+00 0.790D+00 Coeff: 0.210D+00 0.790D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=2.00D-05 DE=-6.53D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 1.00D+00 E= -5611.76754710030 Delta-E= -0.000000014339 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76754710030 IErMin= 3 ErrMin= 2.41D-06 ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 7.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00-0.871D-02 0.118D+01 Coeff: -0.170D+00-0.871D-02 0.118D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=2.14D-05 DE=-1.43D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.24D+00 1.34D+00 E= -5611.76754710560 Delta-E= -0.000000005306 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76754710560 IErMin= 4 ErrMin= 7.22D-07 ErrMax= 7.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01-0.109D+00-0.123D+00 0.124D+01 Coeff: -0.108D-01-0.109D+00-0.123D+00 0.124D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.02D-05 DE=-5.31D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 1.31D+00 1.58D+00 1.40D+00 E= -5611.76754710642 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76754710642 IErMin= 5 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01-0.114D-01-0.158D+00 0.147D+00 0.100D+01 Coeff: 0.196D-01-0.114D-01-0.158D+00 0.147D+00 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=2.79D-06 DE=-8.17D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.33D+00 1.62D+00 1.59D+00 1.16D+00 E= -5611.76754710652 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76754710652 IErMin= 6 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.153D-01 0.697D-01-0.179D+00-0.355D+00 0.146D+01 Coeff: -0.598D-02 0.153D-01 0.697D-01-0.179D+00-0.355D+00 0.146D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.12D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.92D-09 CP: 1.00D+00 1.33D+00 1.63D+00 1.64D+00 1.36D+00 CP: 1.64D+00 E= -5611.76754710646 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5611.76754710652 IErMin= 7 ErrMin= 3.52D-08 ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.365D-02 0.281D-01-0.435D-01-0.163D+00 0.218D+00 Coeff-Com: 0.959D+00 Coeff: -0.309D-02 0.365D-02 0.281D-01-0.435D-01-0.163D+00 0.218D+00 Coeff: 0.959D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=4.12D-07 DE= 5.82D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76754711 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0118 KE= 5.546242466133D+03 PE=-3.142470790325D+04 EE= 1.121693691204D+04 Leave Link 502 at Mon Sep 24 18:56:09 2018, MaxMem= 262144000 cpu: 42.9 elap: 44.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:56:09 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:56:09 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:56:39 2018, MaxMem= 262144000 cpu: 29.6 elap: 29.6 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.57524754D-02 3.60869653D-02 2.88601576D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001419154 0.002108819 0.000379245 2 6 0.001344999 -0.002632146 0.001063859 3 6 0.000023277 -0.002015526 0.002242483 4 6 0.001988872 0.001094453 0.002967530 5 6 -0.000370063 0.000706409 -0.000847309 6 6 -0.001482395 -0.002261916 0.000085844 7 16 -0.001235740 0.000511931 0.002394321 8 16 0.000666795 -0.000695926 0.000600832 9 6 -0.002080153 0.000784061 0.000369130 10 6 0.001642283 -0.001463869 -0.000050531 11 6 -0.001707832 -0.001254655 -0.000996696 12 6 0.001781183 -0.002475899 -0.001451960 13 6 0.001978384 0.001215669 -0.000045221 14 6 -0.001734478 0.001803283 0.001463653 15 6 -0.002276898 0.002048387 -0.000352605 16 6 0.001413963 -0.001505032 -0.000514947 17 6 0.001484866 -0.000380012 -0.001513416 18 6 -0.001392150 -0.003158446 -0.001483348 19 6 -0.001608043 0.000758963 0.001641738 20 6 0.001281513 0.002117289 0.000940376 21 16 -0.000812949 -0.000197956 0.000833062 22 16 0.000080957 -0.000707421 -0.001572212 23 6 -0.000372033 0.001722513 -0.000306155 24 6 0.000637295 -0.001675803 0.000724629 25 6 0.001774834 0.001297908 0.001818284 26 6 0.001036750 -0.002350288 -0.000060112 27 6 -0.001358675 -0.000898773 -0.002422650 28 6 -0.001652039 0.002518190 0.000200442 29 16 0.001302450 0.000376030 -0.000841285 30 16 -0.002337093 0.000154923 0.001136789 31 16 0.000826352 0.000435248 -0.000235357 32 16 0.002140136 -0.000031490 -0.000819635 33 9 0.001182961 0.001299564 0.000766411 34 9 -0.000889651 0.001380906 0.001270581 35 9 0.001792610 0.000778496 0.000556884 36 9 0.000491002 0.001072572 0.000770067 37 9 0.001585111 0.001421875 -0.003930991 38 9 -0.001117386 0.002098518 0.000321427 39 9 0.001042898 0.001105600 -0.000016431 40 9 -0.001438953 -0.000393691 -0.000491297 41 9 -0.001572534 0.000099395 0.001185452 42 9 -0.001110525 -0.001225442 -0.000602885 43 9 0.000988561 -0.001625081 -0.000382858 44 9 -0.001030806 0.000708643 0.000661268 45 9 -0.000748077 0.000324035 -0.001841360 46 9 0.001411704 -0.000249306 -0.001180462 47 9 -0.000767480 -0.001204351 -0.001210760 48 9 0.000615352 -0.001540649 -0.001223825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930991 RMS 0.001382195 Leave Link 716 at Mon Sep 24 18:56:39 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009464259 RMS 0.001528536 Search for a local minimum. Step number 5 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15285D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 3 DE= 7.39D-04 DEPred=-4.76D-03 R=-1.55D-01 Trust test=-1.55D-01 RLast= 6.33D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59729. Iteration 1 RMS(Cart)= 0.17960100 RMS(Int)= 0.00364929 Iteration 2 RMS(Cart)= 0.00982709 RMS(Int)= 0.00012947 Iteration 3 RMS(Cart)= 0.00002999 RMS(Int)= 0.00012911 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012911 ITry= 1 IFail=0 DXMaxC= 5.87D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64340 0.00051 0.00021 0.00000 0.00026 2.64367 R2 2.64369 0.00316 0.00194 0.00000 0.00204 2.64573 R3 2.56227 0.00163 0.00217 0.00000 0.00217 2.56444 R4 2.63761 0.00006 -0.00106 0.00000 -0.00109 2.63652 R5 2.64952 0.00347 0.00211 0.00000 0.00201 2.65153 R6 2.56270 0.00147 0.00231 0.00000 0.00231 2.56501 R7 2.63764 -0.00001 -0.00129 0.00000 -0.00136 2.63629 R8 3.36234 0.00167 0.00170 0.00000 0.00169 3.36403 R9 2.64387 -0.00018 -0.00013 0.00000 -0.00008 2.64378 R10 2.56108 0.00199 0.00221 0.00000 0.00221 2.56329 R11 3.36113 0.00225 0.00099 0.00000 0.00098 3.36211 R12 2.56125 0.00230 0.00246 0.00000 0.00246 2.56371 R13 3.93981 -0.00361 -0.00378 0.00000 -0.00376 3.93605 R14 3.93912 -0.00211 -0.00364 0.00000 -0.00367 3.93545 R15 2.63932 0.00015 -0.00008 0.00000 -0.00006 2.63926 R16 2.64378 -0.00313 -0.00236 0.00000 -0.00241 2.64137 R17 3.36668 -0.00173 -0.00245 0.00000 -0.00248 3.36420 R18 2.64041 -0.00005 0.00022 0.00000 0.00018 2.64059 R19 2.64123 -0.00034 -0.00043 0.00000 -0.00039 2.64084 R20 3.36628 0.00024 0.00048 0.00000 0.00044 3.36672 R21 2.65217 0.00265 0.00082 0.00000 0.00088 2.65306 R22 2.56018 0.00185 0.00252 0.00000 0.00252 2.56270 R23 2.64478 0.00151 0.00160 0.00000 0.00151 2.64629 R24 2.56193 0.00108 0.00253 0.00000 0.00253 2.56445 R25 2.56081 0.00129 0.00273 0.00000 0.00273 2.56354 R26 2.56029 0.00201 0.00249 0.00000 0.00249 2.56278 R27 2.64236 -0.00025 -0.00150 0.00000 -0.00151 2.64085 R28 2.64197 -0.00156 0.00001 0.00000 0.00003 2.64200 R29 3.36970 -0.00246 -0.00264 0.00000 -0.00260 3.36710 R30 2.64011 0.00016 0.00032 0.00000 0.00034 2.64045 R31 2.63889 -0.00003 -0.00044 0.00000 -0.00043 2.63846 R32 3.36279 0.00063 0.00032 0.00000 0.00036 3.36315 R33 2.65256 0.00210 0.00051 0.00000 0.00050 2.65306 R34 2.56127 0.00157 0.00256 0.00000 0.00256 2.56383 R35 2.64289 0.00310 0.00233 0.00000 0.00237 2.64526 R36 2.55879 0.00362 0.00400 0.00000 0.00400 2.56279 R37 2.56181 0.00099 0.00237 0.00000 0.00237 2.56418 R38 2.56005 0.00196 0.00248 0.00000 0.00248 2.56253 R39 3.93689 -0.00060 -0.00041 0.00000 -0.00043 3.93646 R40 3.36365 0.00070 0.00202 0.00000 0.00203 3.36568 R41 2.63809 -0.00054 -0.00068 0.00000 -0.00071 2.63737 R42 2.64347 -0.00006 -0.00058 0.00000 -0.00055 2.64292 R43 2.64341 0.00002 -0.00076 0.00000 -0.00071 2.64270 R44 2.63901 -0.00077 -0.00122 0.00000 -0.00126 2.63775 R45 3.36394 0.00077 -0.00081 0.00000 -0.00081 3.36314 R46 2.65029 0.00237 0.00083 0.00000 0.00076 2.65104 R47 2.56174 0.00182 0.00238 0.00000 0.00238 2.56413 R48 2.64524 0.00256 0.00234 0.00000 0.00242 2.64766 R49 2.56099 0.00189 0.00221 0.00000 0.00221 2.56321 R50 2.56125 0.00206 0.00235 0.00000 0.00235 2.56360 R51 2.56257 0.00174 0.00231 0.00000 0.00231 2.56488 R52 3.93404 0.00057 -0.00153 0.00000 -0.00150 3.93254 A1 2.11082 0.00065 -0.00004 0.00000 -0.00006 2.11076 A2 2.09038 0.00023 -0.00049 0.00000 -0.00047 2.08992 A3 2.08168 -0.00085 0.00069 0.00000 0.00071 2.08239 A4 2.11105 0.00084 0.00090 0.00000 0.00097 2.11202 A5 2.09487 -0.00073 -0.00002 0.00000 -0.00002 2.09485 A6 2.07635 -0.00005 -0.00044 0.00000 -0.00044 2.07591 A7 2.06115 -0.00136 0.00071 0.00000 0.00073 2.06188 A8 2.13103 0.00101 -0.00512 0.00000 -0.00484 2.12620 A9 2.09099 0.00035 0.00424 0.00000 0.00404 2.09503 A10 2.11025 0.00080 -0.00012 0.00000 -0.00012 2.11013 A11 2.08093 -0.00038 0.00053 0.00000 0.00057 2.08150 A12 2.09108 -0.00034 0.00002 0.00000 0.00006 2.09114 A13 2.06038 -0.00136 0.00025 0.00000 0.00028 2.06066 A14 2.09433 0.00068 0.00309 0.00000 0.00281 2.09714 A15 2.12847 0.00068 -0.00340 0.00000 -0.00313 2.12534 A16 2.11021 0.00053 -0.00062 0.00000 -0.00056 2.10965 A17 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0.00018 0.00134 0.00000 0.00131 0.05325 D49 1.35129 -0.00141 0.03675 0.00000 0.03695 1.38823 D50 -1.83626 -0.00214 0.02710 0.00000 0.02734 -1.80892 D51 -0.02137 -0.00012 0.00009 0.00000 0.00014 -0.02123 D52 3.12877 0.00023 0.00300 0.00000 0.00299 3.13176 D53 3.13096 -0.00036 0.00207 0.00000 0.00212 3.13308 D54 -0.00209 -0.00001 0.00498 0.00000 0.00497 0.00288 D55 -0.02003 -0.00069 0.00095 0.00000 0.00100 -0.01902 D56 3.12796 -0.00090 -0.01354 0.00000 -0.01349 3.11447 D57 3.10574 0.00076 0.01446 0.00000 0.01446 3.12020 D58 -0.02945 0.00054 -0.00003 0.00000 -0.00004 -0.02949 D59 -0.00359 -0.00043 -0.00336 0.00000 -0.00329 -0.00688 D60 -3.13141 -0.00027 -0.00408 0.00000 -0.00409 -3.13550 D61 3.06348 -0.00026 0.00737 0.00000 0.00747 3.07095 D62 -0.06434 -0.00010 0.00665 0.00000 0.00667 -0.05767 D63 -0.01684 0.00030 0.00477 0.00000 0.00477 -0.01207 D64 3.10374 0.00170 0.01213 0.00000 0.01214 3.11588 D65 -3.08065 -0.00018 -0.00659 0.00000 -0.00665 -3.08730 D66 0.03994 0.00122 0.00077 0.00000 0.00072 0.04065 D67 2.02540 0.00267 0.05719 0.00000 0.05679 2.08219 D68 -1.19520 0.00312 0.06883 0.00000 0.06851 -1.12669 D69 -0.00085 -0.00087 -0.00288 0.00000 -0.00282 -0.00367 D70 -3.12767 -0.00110 -0.00867 0.00000 -0.00869 -3.13636 D71 -3.11212 -0.00045 0.00018 0.00000 0.00031 -3.11181 D72 0.04424 -0.00068 -0.00561 0.00000 -0.00556 0.03868 D73 -0.01954 0.00073 0.00426 0.00000 0.00427 -0.01527 D74 3.13205 0.00048 0.00665 0.00000 0.00666 3.13871 D75 3.09123 0.00033 0.00131 0.00000 0.00124 3.09247 D76 -0.04037 0.00007 0.00370 0.00000 0.00363 -0.03674 D77 -1.53251 -0.00000 -0.03023 0.00000 -0.03062 -1.56313 D78 1.64071 0.00041 -0.02719 0.00000 -0.02751 1.61320 D79 0.02219 -0.00008 -0.00118 0.00000 -0.00125 0.02094 D80 -3.12930 0.00017 -0.00355 0.00000 -0.00362 -3.13292 D81 -3.13303 -0.00024 -0.00047 0.00000 -0.00047 -3.13350 D82 -0.00133 0.00002 -0.00284 0.00000 -0.00283 -0.00417 D83 0.01943 0.00036 -0.00170 0.00000 -0.00178 0.01766 D84 -3.13679 0.00057 0.00402 0.00000 0.00402 -3.13276 D85 -3.10149 -0.00097 -0.00892 0.00000 -0.00898 -3.11047 D86 0.02548 -0.00076 -0.00320 0.00000 -0.00318 0.02230 D87 -1.52371 -0.00382 -0.10335 0.00000 -0.10298 -1.62669 D88 1.99031 0.00079 -0.07909 0.00000 -0.07916 1.91115 D89 -1.16858 0.00039 -0.08364 0.00000 -0.08378 -1.25236 D90 3.13448 0.00004 0.00113 0.00000 0.00104 3.13553 D91 -0.02790 0.00020 0.01133 0.00000 0.01128 -0.01662 D92 0.00962 0.00042 0.00558 0.00000 0.00555 0.01516 D93 3.13042 0.00058 0.01577 0.00000 0.01578 -3.13699 D94 -3.13132 -0.00001 0.00082 0.00000 0.00094 -3.13038 D95 0.01717 0.00001 -0.00064 0.00000 -0.00059 0.01658 D96 -0.00659 -0.00040 -0.00361 0.00000 -0.00356 -0.01015 D97 -3.14129 -0.00039 -0.00507 0.00000 -0.00508 3.13681 D98 0.03888 -0.00043 -0.00403 0.00000 -0.00405 0.03483 D99 -3.12882 0.00022 -0.00046 0.00000 -0.00044 -3.12927 D100 -3.12654 -0.00078 -0.01002 0.00000 -0.01015 -3.13669 D101 -0.01106 -0.00013 -0.00645 0.00000 -0.00654 -0.01760 D102 -0.03588 0.00045 0.00600 0.00000 0.00605 -0.02983 D103 3.13022 -0.00007 -0.00072 0.00000 -0.00074 3.12948 D104 3.12906 0.00076 0.01194 0.00000 0.01208 3.14114 D105 0.01197 0.00023 0.00522 0.00000 0.00530 0.01727 D106 1.03436 0.00005 0.09286 0.00000 0.09281 1.12717 D107 -2.13152 -0.00029 0.08676 0.00000 0.08659 -2.04493 D108 0.01201 -0.00046 -0.00695 0.00000 -0.00698 0.00504 D109 3.12935 0.00005 -0.00031 0.00000 -0.00026 3.12909 D110 -3.10899 -0.00061 -0.01705 0.00000 -0.01711 -3.12610 D111 0.00835 -0.00010 -0.01041 0.00000 -0.01039 -0.00205 D112 -0.01812 0.00041 0.00295 0.00000 0.00293 -0.01519 D113 -3.13375 -0.00024 -0.00058 0.00000 -0.00065 -3.13440 D114 3.11662 0.00040 0.00441 0.00000 0.00445 3.12107 D115 0.00099 -0.00025 0.00087 0.00000 0.00087 0.00186 D116 1.53766 -0.00172 -0.10983 0.00000 -0.10984 1.42782 Item Value Threshold Converged? Maximum Force 0.009464 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.586796 0.001800 NO RMS Displacement 0.185288 0.001200 NO Predicted change in Energy=-6.064648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:56:39 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312655 -0.503566 -4.490284 2 6 0 0.511818 1.482724 -3.836233 3 6 0 -1.767093 0.628592 -3.805584 4 6 0 0.038455 -0.646138 -4.828436 5 6 0 0.973613 0.334411 -4.480174 6 6 0 -0.842622 1.627568 -3.499647 7 16 0 -3.475344 0.823815 -3.344320 8 16 0 2.704279 0.151898 -4.850125 9 6 0 3.303611 -0.685874 -2.057659 10 6 0 3.528585 0.492993 0.520196 11 6 0 4.534292 -0.228642 -1.581253 12 6 0 2.187393 -0.545425 -1.228172 13 6 0 2.296338 0.045232 0.036838 14 6 0 4.647342 0.342041 -0.303529 15 6 0 -3.636834 -0.300227 -0.551314 16 6 0 -3.430742 0.498016 2.172303 17 6 0 -4.724887 -0.412255 0.318479 18 6 0 -2.442788 0.213437 -0.036483 19 6 0 -2.344950 0.615547 1.300757 20 6 0 -4.619699 -0.029888 1.665246 21 16 0 3.672106 1.308077 2.097889 22 16 0 3.635672 -0.314407 3.403820 23 6 0 1.899043 -0.399976 3.789697 24 6 0 -0.868808 -0.553971 4.403932 25 6 0 1.113750 -1.448612 3.308573 26 6 0 1.287430 0.561123 4.601006 27 6 0 -0.076419 0.480491 4.911559 28 6 0 -0.253176 -1.526539 3.614333 29 16 0 3.152461 -1.483980 -3.641799 30 16 0 -3.301067 1.056479 3.857133 31 16 0 -2.604764 -0.675599 4.776733 32 16 0 -3.794146 -0.901166 -2.221318 33 9 0 2.018260 1.592563 5.092753 34 9 0 -0.636022 1.436315 5.694889 35 9 0 5.864262 0.762111 0.122888 36 9 0 -1.167755 1.117580 1.751717 37 9 0 -1.348239 0.314961 -0.830745 38 9 0 -1.242917 2.747964 -2.847730 39 9 0 1.382627 2.465790 -3.493211 40 9 0 -5.903303 -0.911556 -0.131768 41 9 0 -5.699870 -0.166531 2.473566 42 9 0 -0.982231 -2.555804 3.113050 43 9 0 1.668236 -2.405614 2.522565 44 9 0 1.178840 0.188198 0.792507 45 9 0 0.973756 -0.987641 -1.644247 46 9 0 5.644746 -0.346594 -2.350702 47 9 0 -2.186779 -1.488903 -4.816758 48 9 0 0.446198 -1.769014 -5.470937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775218 0.000000 3 C 1.398967 2.433910 0.000000 4 C 1.400062 2.395954 2.435399 0.000000 5 C 2.435022 1.395184 2.837796 1.399029 0.000000 6 C 2.396670 1.403131 1.395062 2.776998 2.435652 7 S 2.784313 4.071069 1.780168 4.087805 4.617673 8 S 4.085936 2.757890 4.616435 2.782795 1.779151 9 C 5.221189 3.957304 5.522237 4.282526 3.512613 10 C 7.038157 5.390633 6.839223 6.487410 5.617538 11 C 6.536424 4.918740 6.737206 5.561569 4.625927 12 C 4.784712 3.704446 4.864086 4.194041 3.580906 13 C 5.815569 4.500175 5.622809 5.408042 4.715572 14 C 7.332499 5.557312 7.313787 6.533997 5.562437 15 C 4.578061 5.583988 3.866382 5.649883 6.090561 16 C 7.062544 7.253685 6.206441 7.896503 7.980011 17 C 5.897107 6.948069 5.180714 7.016756 7.487155 18 C 4.650553 4.977839 3.851628 5.464270 5.606498 19 C 5.987838 5.941531 5.138950 6.696228 6.671661 20 C 7.003675 7.673769 6.204912 8.015364 8.317695 21 S 8.457773 6.725454 8.055904 8.062032 7.176406 22 S 9.318723 8.087429 9.058401 8.989997 8.346549 23 C 8.881657 7.976451 8.496282 8.820125 8.353832 24 C 8.905427 8.599684 8.342753 9.277297 9.116528 25 C 8.222088 7.746180 7.951431 8.246886 7.991457 26 C 9.515543 8.522788 8.944575 9.588107 9.089428 27 C 9.533693 8.824645 8.880816 9.805610 9.451378 28 C 8.237342 8.071668 7.873481 8.493556 8.395784 29 S 4.649559 3.976447 5.356472 3.436148 2.959188 30 S 8.721633 8.596956 7.826454 9.459937 9.397072 31 S 9.358245 9.410346 8.721167 9.962265 9.975732 32 S 3.385867 5.179982 2.993159 4.642299 5.418544 33 F 10.359699 9.055839 9.717949 10.361534 9.711600 34 F 10.390319 9.600102 9.601600 10.748576 10.360358 35 F 8.625047 6.696460 8.584189 7.774239 6.729751 36 F 6.450713 5.846322 5.610874 6.918386 6.635909 37 F 3.750131 3.722424 3.020508 4.339143 4.325472 38 F 3.643528 2.378458 2.384111 4.133405 3.661027 39 F 4.132285 1.357347 3.659729 3.643312 2.384149 40 F 6.343277 7.785205 5.742578 7.578497 8.231223 41 F 8.237503 9.006591 7.451622 9.299335 9.650949 42 F 7.882357 8.175232 7.656623 8.231392 8.356777 43 F 7.853888 7.542598 7.813665 7.732344 7.551727 44 F 5.881664 4.852417 5.478586 5.795825 5.278699 45 F 3.682653 3.334800 3.846536 3.336236 3.128946 46 F 7.280651 5.648022 7.615972 6.136724 5.178600 47 F 1.357044 4.132121 2.383777 2.379508 3.664129 48 F 2.378362 3.640105 3.663410 1.356434 2.384150 6 7 8 9 10 6 C 0.000000 7 S 2.757059 0.000000 8 S 4.072088 6.395831 0.000000 9 C 4.962116 7.063207 2.976396 0.000000 10 C 6.045978 8.006182 5.443912 2.843533 0.000000 11 C 6.003079 8.268636 3.765539 1.396638 2.438912 12 C 4.366061 6.198346 3.724510 1.397755 2.435959 13 C 4.986339 6.734295 4.905120 2.436397 1.397340 14 C 6.481316 8.686573 4.948049 2.437046 1.397472 15 C 4.496297 3.015035 7.674237 7.112495 7.288385 16 C 6.336030 5.526416 9.331280 8.040254 7.152742 17 C 5.814718 4.062675 9.067813 8.377212 8.305417 18 C 4.068636 3.518596 7.047498 6.157517 6.003777 19 C 5.130795 4.785176 7.971389 6.699172 5.926441 20 C 6.609810 5.209041 9.804273 8.778906 8.244942 21 S 7.198420 8.996566 7.109736 4.623874 1.781594 22 S 8.454835 9.869118 8.319408 5.484159 2.996439 23 C 8.047497 9.015316 8.694798 6.020475 3.760643 24 C 8.199168 8.290220 9.944988 7.692765 5.959580 25 C 7.722832 8.395517 8.464973 5.845828 4.168489 26 C 8.443637 9.267213 9.565501 7.068084 4.656224 27 C 8.523569 8.934769 10.155330 7.832944 5.681573 28 C 7.804137 8.020561 9.121993 6.747514 5.287145 29 S 5.065829 7.024401 2.082550 1.780258 4.622996 30 S 7.777680 7.207318 10.615968 9.035614 7.622126 31 S 8.769731 8.304075 11.024839 9.034263 7.556565 32 S 4.091469 2.082866 7.088660 7.102908 7.942416 33 F 9.056225 10.097270 10.070103 7.613921 4.939475 34 F 9.198845 9.494430 11.135738 8.951334 6.709042 35 F 7.671640 9.962609 5.923573 3.661745 2.384464 36 F 5.286078 5.601863 7.714241 6.144665 4.895137 37 F 3.016890 3.331902 5.710071 4.913929 5.063610 38 F 1.356657 2.988760 5.131227 5.752075 6.260595 39 F 2.377896 5.130121 2.990330 3.960300 4.960292 40 F 6.587887 4.384859 9.873413 9.408892 9.558154 41 F 7.905120 6.306909 11.152021 10.092789 9.455951 42 F 7.826100 7.702926 9.183363 6.971464 6.030382 43 F 7.670593 8.444286 7.872154 5.158527 3.984005 44 F 4.957891 6.259296 5.845304 3.660887 2.385026 45 F 3.685249 5.095696 3.817186 2.385413 3.661180 46 F 6.877742 9.248415 3.891267 2.383673 3.664028 47 F 3.640595 3.029379 5.159049 6.196924 8.066993 48 F 4.133257 5.159821 3.028901 4.581318 7.107142 11 12 13 14 15 11 C 0.000000 12 C 2.394358 0.000000 13 C 2.775187 1.400355 0.000000 14 C 1.403936 2.773790 2.393986 0.000000 15 C 8.236091 5.868550 5.972252 8.312730 0.000000 16 C 8.835099 6.649469 6.129002 8.450415 2.845656 17 C 9.453839 7.084453 7.041748 9.423085 1.397479 18 C 7.159706 4.840926 4.742677 7.096323 1.398087 19 C 7.506171 5.318409 4.843997 7.179185 2.436754 20 C 9.714670 7.414455 7.105556 9.481164 2.439722 21 S 4.079333 4.086872 2.781268 2.766066 7.938862 22 S 5.066145 4.858624 3.641390 3.898569 8.278444 23 C 5.985064 5.028251 3.800001 4.985804 7.035643 24 C 8.069806 6.407888 5.426666 7.306911 5.681621 25 C 6.090881 4.748737 3.786071 5.360969 6.227806 26 C 7.027529 6.001141 4.702730 5.949073 7.178907 27 C 7.994882 6.623718 5.438964 7.037772 6.567271 28 C 7.183210 5.510791 4.665721 6.546473 5.505052 29 S 2.780500 2.763664 4.074777 4.088162 7.552940 30 S 9.623950 7.651771 6.851876 8.999930 4.624693 31 S 9.570259 7.683787 6.856165 8.912783 5.440050 32 S 8.380027 6.073854 6.564216 8.745410 1.781793 33 F 7.361356 6.674855 5.294699 6.131537 8.210860 34 F 9.080003 7.734839 6.522835 8.067985 7.143913 35 F 2.377921 4.129695 3.640248 1.356166 9.584046 36 F 6.740500 4.785639 4.011319 6.216177 3.662032 37 F 5.955076 3.660451 3.756114 6.018777 2.386254 38 F 6.621200 5.023584 5.305828 6.852487 4.505090 39 F 4.566020 3.852981 4.376667 5.034157 6.442096 40 F 10.559865 8.172852 8.256995 10.626246 2.384664 41 F 11.008337 8.720971 8.361927 10.725470 3.663862 42 F 7.608166 5.738845 5.193985 7.194624 5.055898 43 F 5.458461 4.218750 3.546829 4.940798 6.482681 44 F 4.131288 2.374557 1.356567 3.640806 5.023458 45 F 3.641079 1.357051 2.375310 4.130473 4.787963 46 F 1.356125 3.640453 4.131067 2.379065 9.454506 47 F 7.565021 5.735981 6.783015 8.392068 4.659359 48 F 5.849350 4.746576 6.086879 6.986291 6.559816 16 17 18 19 20 16 C 0.000000 17 C 2.437226 0.000000 18 C 2.436345 2.392794 0.000000 19 C 1.397265 2.772245 1.399812 0.000000 20 C 1.396212 1.403941 2.773812 2.392472 0.000000 21 S 7.149279 8.754161 6.568540 6.109009 8.410194 22 S 7.218786 8.912230 7.004426 6.407459 8.441253 23 C 5.641717 7.478366 5.819573 5.023703 6.866168 24 C 3.556733 5.619640 4.773218 3.629940 4.673783 25 C 5.072759 6.641113 5.157594 4.500521 6.130722 26 C 5.306951 7.445499 5.961687 4.908034 6.622851 27 C 4.330740 6.595577 5.491278 4.266423 5.607177 28 C 4.034253 5.665728 4.598954 3.783740 5.010532 29 S 9.003925 8.881723 6.869231 7.684946 9.522898 30 S 1.779704 4.087360 4.075243 2.764713 2.779092 31 S 2.973662 4.943713 4.897312 3.717118 3.762746 32 S 4.625330 2.748796 2.800359 4.099463 4.067682 33 F 6.278430 8.501942 6.936281 5.862713 7.644779 34 F 4.593416 7.002986 6.132573 4.785655 5.852987 35 F 9.521920 10.655865 8.326675 8.294578 10.626362 36 F 2.383666 4.128892 2.375046 1.356905 3.638692 37 F 3.659047 3.640235 1.356170 2.372148 4.129327 38 F 5.920268 5.668860 3.970721 4.792872 6.283794 39 F 7.690170 7.753312 5.626354 6.348257 8.298555 40 F 3.661857 1.356720 3.640034 4.128685 2.377864 41 F 2.383553 2.378103 4.129565 3.639040 1.356032 42 F 4.025671 5.139250 4.440887 3.898573 4.659137 43 F 5.878208 7.050071 5.505332 5.169709 6.776223 44 F 4.821626 5.953087 3.715381 3.585812 5.867904 45 F 6.014386 6.054577 3.962357 4.717741 6.569382 46 F 10.175236 10.707853 8.430745 8.837088 11.026649 47 F 7.371721 5.828535 5.080800 6.471299 7.075606 48 F 8.865056 7.880245 6.466038 7.702758 8.922611 21 22 23 24 25 21 S 0.000000 22 S 2.083083 0.000000 23 C 2.987208 1.781039 0.000000 24 C 5.422634 4.620385 2.839366 0.000000 25 C 3.950984 2.766872 1.395638 2.435309 0.000000 26 C 3.536978 2.777417 1.398572 2.435495 2.395743 27 C 4.759525 4.084698 2.436442 1.398456 2.776240 28 C 5.073706 4.078813 2.435559 1.395835 1.402872 29 S 6.403876 7.158362 7.614017 9.042638 7.243291 30 S 7.196067 7.085419 5.400644 2.967899 5.105586 31 S 7.107058 6.399874 4.618927 1.779696 4.071903 32 S 8.904001 9.337487 8.294329 7.250661 7.413962 33 F 3.432980 3.017458 2.383774 3.662956 3.640080 34 F 5.613806 5.153774 3.664461 2.383694 4.132676 35 F 3.000709 4.109747 5.524391 8.086634 6.132149 36 F 4.855964 5.277589 3.982662 3.149238 3.770201 37 F 5.896359 6.570161 5.692492 5.327921 5.128892 38 F 7.119682 8.500625 7.989798 7.976800 7.814422 39 F 6.151619 7.770118 7.843472 8.749445 7.852331 40 F 10.079018 10.190633 8.747354 6.785763 7.833480 41 F 9.494712 9.382941 7.715581 5.216856 6.983294 42 F 6.133758 5.141346 3.661583 2.384654 2.378496 43 F 4.241149 3.003424 2.383586 3.661245 1.356877 44 F 3.028948 3.620440 3.138119 4.217354 3.002328 45 F 5.153154 5.746479 5.543398 6.337475 4.976195 46 F 5.139962 6.095239 7.192889 9.385866 7.332923 47 F 9.484829 10.141907 9.589097 9.361210 8.770183 48 F 8.784197 9.542009 9.473351 10.035866 8.810680 26 27 28 29 30 26 C 0.000000 27 C 1.401081 0.000000 28 C 2.775846 2.396290 0.000000 29 S 8.695092 9.351190 8.015712 0.000000 30 S 4.674722 3.441210 4.002570 10.214496 0.000000 31 S 4.087730 2.783389 2.757759 10.230875 2.081008 32 S 8.631617 8.161397 6.854515 7.114267 6.404924 33 F 1.356390 2.378490 4.132063 9.329734 5.487201 34 F 2.379539 1.356598 3.640575 10.490684 3.259461 35 F 6.406351 7.635599 7.406157 5.154770 9.901237 36 F 3.802108 3.403160 3.361125 7.383929 2.997920 37 F 6.042455 5.883789 4.934471 5.603081 5.132210 38 F 8.165084 8.167540 7.810840 6.152986 7.214727 39 F 8.315838 8.758446 8.314549 4.330712 8.828969 40 F 8.733531 7.831061 6.807012 9.729072 5.153263 41 F 7.340153 6.163250 5.728652 10.839609 3.027254 42 F 4.132869 3.643380 1.357274 7.992025 4.356517 43 F 3.642315 4.132883 2.378352 6.407161 6.201704 44 F 3.828254 4.315982 3.599125 5.133656 5.496855 45 F 6.442069 6.799770 5.426642 2.997218 7.260697 46 F 8.254478 9.282039 8.471092 3.028541 10.978770 47 F 10.245341 10.147526 8.650060 5.466995 9.108072 48 F 10.372138 10.636241 9.115375 3.278849 10.442140 31 32 33 34 35 31 S 0.000000 32 S 7.101987 0.000000 33 F 5.159145 9.669456 0.000000 34 F 3.029709 8.837640 2.726205 0.000000 35 F 9.769835 10.077035 6.338844 8.588098 0.000000 36 F 3.798843 5.172840 4.640994 3.991608 7.226943 37 F 5.831283 3.065146 6.932057 6.659473 7.289000 38 F 8.468048 4.496367 8.661495 8.664010 7.954883 39 F 9.703586 6.305005 8.653631 9.463400 6.005309 40 F 5.918565 2.968984 9.814142 8.197968 11.888717 41 F 3.891454 5.119902 8.338110 6.211972 11.837112 42 F 2.989251 6.253013 5.489182 4.766840 8.174601 43 F 5.131545 7.389547 4.765900 5.489414 5.779236 44 F 5.562002 5.916118 4.600977 5.374465 4.767698 45 F 7.357456 4.803476 7.289418 7.894927 5.486478 46 F 10.907016 9.456055 8.503926 10.361387 2.719570 47 F 9.636972 3.108918 11.197151 11.020728 9.710120 48 F 10.747961 5.412367 11.196568 11.667091 8.188583 36 37 38 39 40 36 F 0.000000 37 F 2.710329 0.000000 38 F 4.880442 3.162092 0.000000 39 F 5.985933 4.378632 2.718409 0.000000 40 F 5.485465 4.768807 6.518261 8.705776 0.000000 41 F 4.765509 5.485162 7.528273 9.627736 2.717391 42 F 3.921912 4.891704 7.983032 8.628536 6.119586 43 F 4.588023 5.267384 7.992136 7.746077 8.161243 44 F 2.700065 3.006184 5.066422 4.857605 7.226375 45 F 4.533278 2.783922 4.507411 3.938531 7.041826 46 F 8.086027 7.186777 7.567247 5.232637 11.772862 47 F 7.139820 4.454815 4.766444 5.489266 6.007911 48 F 7.943803 5.393917 5.489755 4.766746 8.340151 41 42 43 44 45 41 F 0.000000 42 F 5.326695 0.000000 43 F 7.700967 2.719597 0.000000 44 F 7.090025 4.193411 3.156021 0.000000 45 F 7.884662 5.377443 4.455925 2.713379 0.000000 46 F 12.329084 8.868485 6.618227 5.487265 4.767407 47 F 8.199957 8.091419 8.340693 6.753067 4.506115 48 F 10.171393 8.737522 8.111394 6.602891 3.941119 46 47 48 46 F 0.000000 47 F 8.289698 0.000000 48 F 6.227684 2.727450 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.83D-01 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 6 0 3.693393 2.890806 -0.394215 2 6 0 3.734707 0.913453 1.552630 3 6 0 2.874080 3.036442 0.730341 4 6 0 4.509515 1.763803 -0.549078 5 6 0 4.519098 0.746240 0.411004 6 6 0 2.918777 2.044081 1.709842 7 16 0 1.810704 4.448566 0.940425 8 16 0 5.505784 -0.720737 0.211485 9 6 0 3.144952 -2.293049 -0.690312 10 6 0 0.818000 -3.479645 0.433505 11 6 0 3.151875 -3.621767 -0.260127 12 6 0 1.959417 -1.565908 -0.550710 13 6 0 0.816830 -2.147095 0.012949 14 6 0 1.999264 -4.211060 0.283252 15 6 0 -0.828433 3.588628 -0.236817 16 6 0 -3.292692 2.373472 0.503844 17 6 0 -2.037615 4.279882 -0.350820 18 6 0 -0.871515 2.278569 0.249533 19 6 0 -2.082792 1.684854 0.623415 20 6 0 -3.254756 3.676221 0.003032 21 16 0 -0.605224 -4.213202 1.214786 22 16 0 -1.810117 -4.629067 -0.432796 23 6 0 -2.810228 -3.156940 -0.501512 24 6 0 -4.403253 -0.810003 -0.628627 25 6 0 -2.640017 -2.228044 -1.529123 26 6 0 -3.803042 -2.908626 0.451727 27 6 0 -4.595266 -1.755002 0.384184 28 6 0 -3.428965 -1.069844 -1.593822 29 16 0 4.571115 -1.550370 -1.454383 30 16 0 -4.817135 1.618418 1.026636 31 16 0 -5.390488 0.667076 -0.733140 32 16 0 0.672576 4.364742 -0.801977 33 9 0 -4.003050 -3.790509 1.462704 34 9 0 -5.542768 -1.544542 1.331974 35 9 0 2.048022 -5.507745 0.677480 36 9 0 -2.072629 0.414308 1.099652 37 9 0 0.270052 1.553561 0.351434 38 9 0 2.150114 2.151792 2.822529 39 9 0 3.725304 -0.042453 2.516241 40 9 0 -2.048928 5.551241 -0.824322 41 9 0 -4.403591 4.383395 -0.134462 42 9 0 -3.219471 -0.186127 -2.602459 43 9 0 -1.691905 -2.432736 -2.477964 44 9 0 -0.300645 -1.391515 0.156560 45 9 0 1.902564 -0.275643 -0.967330 46 9 0 4.279209 -4.366222 -0.378357 47 9 0 3.686227 3.843717 -1.360381 48 9 0 5.272222 1.645742 -1.664538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0582657 0.0471561 0.0295417 Leave Link 202 at Mon Sep 24 18:56:39 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9077.4611582520 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:56:39 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:56:39 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:56:40 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Lowest energy guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.006882 -0.003863 0.036261 Ang= 4.25 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.990791 -0.008033 0.007940 -0.134927 Ang= -15.56 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.03D-01 Max alpha theta= 7.383 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Sep 24 18:56:40 2018, MaxMem= 262144000 cpu: 0.4 elap: 0.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76886169654 DIIS: error= 4.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76886169654 IErMin= 1 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-05 BMatP= 8.12D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 30.781 Goal= None Shift= 0.000 RMSDP=6.12D-05 MaxDP=1.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 6.11D-05 CP: 1.00D+00 E= -5611.76900190884 Delta-E= -0.000140212305 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76900190884 IErMin= 2 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-06 BMatP= 8.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.971D-01 0.903D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.969D-01 0.903D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=6.41D-04 DE=-1.40D-04 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 9.92D-01 E= -5611.76901675646 Delta-E= -0.000014847621 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76901675646 IErMin= 3 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 8.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-01-0.546D-01 0.115D+01 Coeff: -0.988D-01-0.546D-01 0.115D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.91D-04 DE=-1.48D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -5611.76903100248 Delta-E= -0.000014246019 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76903100248 IErMin= 1 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.91D-04 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 E= -5611.76903121459 Delta-E= -0.000000212105 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76903121459 IErMin= 2 ErrMin= 5.83D-06 ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.102D+01 Coeff: -0.231D-01 0.102D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=3.64D-05 DE=-2.12D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 9.84D-07 CP: 1.00D+00 1.27D+00 E= -5611.76903126556 Delta-E= -0.000000050977 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76903126556 IErMin= 3 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D+00 0.115D+00 0.117D+01 Coeff: -0.289D+00 0.115D+00 0.117D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=9.03D-07 MaxDP=2.72D-05 DE=-5.10D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.64D+00 1.23D+00 E= -5611.76903128308 Delta-E= -0.000000017513 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76903128308 IErMin= 4 ErrMin= 5.45D-07 ErrMax= 5.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-02-0.615D-01-0.107D-01 0.107D+01 Coeff: 0.346D-02-0.615D-01-0.107D-01 0.107D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=4.49D-06 DE=-1.75D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 1.00D+00 1.68D+00 1.31D+00 1.17D+00 E= -5611.76903128351 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76903128351 IErMin= 5 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.233D-01-0.822D-01 0.269D+00 0.816D+00 Coeff: 0.205D-01-0.233D-01-0.822D-01 0.269D+00 0.816D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=1.19D-06 DE=-4.35D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.68D+00 1.32D+00 1.26D+00 9.56D-01 E= -5611.76903128361 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 6.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76903128361 IErMin= 6 ErrMin= 6.47D-08 ErrMax= 6.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.125D-01 0.222D-01-0.186D+00-0.214D+00 0.137D+01 Coeff: -0.554D-02 0.125D-01 0.222D-01-0.186D+00-0.214D+00 0.137D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=6.88D-07 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 1.00D+00 1.69D+00 1.33D+00 1.29D+00 1.13D+00 CP: 1.52D+00 E= -5611.76903128360 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5611.76903128361 IErMin= 7 ErrMin= 1.81D-08 ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.369D-02 0.965D-02-0.491D-01-0.961D-01 0.217D+00 Coeff-Com: 0.918D+00 Coeff: -0.242D-02 0.369D-02 0.965D-02-0.491D-01-0.961D-01 0.217D+00 Coeff: 0.918D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=1.65D-07 DE= 1.64D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76903128 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0118 KE= 5.546230361486D+03 PE=-3.148010451136D+04 EE= 1.124464396034D+04 Leave Link 502 at Mon Sep 24 18:57:18 2018, MaxMem= 262144000 cpu: 36.8 elap: 37.7 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:57:18 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:57:18 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:57:48 2018, MaxMem= 262144000 cpu: 29.8 elap: 29.9 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.15132290D-02 4.15714875D-02 1.43292033D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785974 0.000880503 0.000033350 2 6 0.001211266 -0.000757702 0.000607228 3 6 -0.000600657 -0.001608591 0.001676524 4 6 0.001073154 -0.000256278 0.001605402 5 6 -0.000346506 0.000768679 -0.001786680 6 6 -0.001203087 -0.000048475 -0.000339169 7 16 -0.000254382 0.000712340 0.000954075 8 16 -0.000218715 0.000216762 0.000223657 9 6 -0.000819377 0.000329471 0.000017041 10 6 0.000701610 -0.000796259 0.000712830 11 6 -0.000162157 -0.001925541 -0.000680219 12 6 0.000655015 -0.001431244 -0.000206886 13 6 -0.000039744 0.001793386 0.000127454 14 6 -0.000564675 0.001504730 0.000775946 15 6 -0.000880684 0.001219748 -0.000739084 16 6 0.000439873 -0.000791884 0.000117895 17 6 0.000359661 -0.000877877 -0.000841736 18 6 0.000240700 -0.002286241 -0.000957020 19 6 -0.000558442 0.001062527 0.000691604 20 6 -0.000209794 0.001691007 0.000705623 21 16 -0.000352059 0.000182155 0.000611879 22 16 -0.000113518 -0.000889445 -0.000704173 23 6 0.000381624 0.001579569 -0.001193577 24 6 0.000324306 -0.001285629 0.001412425 25 6 0.001806111 -0.000253848 0.000764139 26 6 0.000411664 -0.000747808 0.000221136 27 6 -0.000738366 0.000543003 -0.001299078 28 6 -0.001363592 0.000793949 -0.000143667 29 16 0.001192620 -0.000318814 -0.000554086 30 16 -0.000995505 0.000500206 0.000508810 31 16 0.000381247 -0.000388195 -0.000232505 32 16 0.000854653 -0.000248893 -0.000419841 33 9 0.000384204 0.000169364 -0.000017652 34 9 -0.000218810 0.000133568 0.000266802 35 9 0.000233578 0.000127163 0.000146298 36 9 -0.000082681 0.000354405 0.000090940 37 9 0.000340998 0.000875781 -0.001852300 38 9 -0.000353232 0.000294093 0.000226970 39 9 0.000184949 -0.000006871 -0.000155378 40 9 -0.000079015 -0.000003330 -0.000053883 41 9 -0.000196167 -0.000040857 0.000238504 42 9 -0.000286128 -0.000099873 -0.000051987 43 9 0.000136541 -0.000074984 -0.000242382 44 9 -0.000105724 -0.000491194 0.001015845 45 9 -0.000016525 0.000115688 -0.000412764 46 9 0.000183338 0.000087497 -0.000219084 47 9 -0.000165286 -0.000123715 -0.000337392 48 9 0.000213691 -0.000182044 -0.000311833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286241 RMS 0.000764486 Leave Link 716 at Mon Sep 24 18:57:48 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004746410 RMS 0.000797868 Search for a local minimum. Step number 6 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79787D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 5 3 6 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.00607 0.00740 0.00797 0.00891 Eigenvalues --- 0.01473 0.01486 0.01674 0.01742 0.01765 Eigenvalues --- 0.01818 0.01837 0.01865 0.01881 0.01903 Eigenvalues --- 0.01950 0.01997 0.02015 0.02051 0.02061 Eigenvalues --- 0.02066 0.02069 0.02073 0.02075 0.02077 Eigenvalues --- 0.02079 0.02080 0.02081 0.02087 0.02090 Eigenvalues --- 0.02096 0.02098 0.02102 0.02104 0.02104 Eigenvalues --- 0.02106 0.02108 0.02120 0.02134 0.02783 Eigenvalues --- 0.02954 0.04576 0.07548 0.09701 0.12938 Eigenvalues --- 0.13775 0.15288 0.18209 0.24024 0.24958 Eigenvalues --- 0.24966 0.24974 0.24981 0.24983 0.24983 Eigenvalues --- 0.24987 0.24990 0.24992 0.24993 0.24995 Eigenvalues --- 0.24995 0.24996 0.24996 0.24996 0.24997 Eigenvalues --- 0.24997 0.24998 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25030 0.25454 Eigenvalues --- 0.25526 0.25751 0.25822 0.28416 0.28472 Eigenvalues --- 0.28572 0.28631 0.28780 0.28812 0.28858 Eigenvalues --- 0.29135 0.32312 0.40338 0.40960 0.41431 Eigenvalues --- 0.41583 0.41589 0.41697 0.41784 0.41919 Eigenvalues --- 0.44743 0.44811 0.44883 0.44925 0.44982 Eigenvalues --- 0.45008 0.45094 0.45112 0.45464 0.45510 Eigenvalues --- 0.45579 0.45602 0.46208 0.46389 0.46541 Eigenvalues --- 0.47896 0.56734 0.58715 0.59039 0.59042 Eigenvalues --- 0.59102 0.59171 0.59236 0.59432 0.59444 Eigenvalues --- 0.59460 0.59480 0.59534 0.59618 0.59706 Eigenvalues --- 0.59770 0.61569 0.65434 RFO step: Lambda=-8.68361567D-04 EMin= 5.13290141D-03 Quartic linear search produced a step of 0.00253. Iteration 1 RMS(Cart)= 0.08347383 RMS(Int)= 0.00148043 Iteration 2 RMS(Cart)= 0.00290858 RMS(Int)= 0.00012444 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00012444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012444 ITry= 1 IFail=0 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64367 -0.00003 -0.00000 -0.00016 -0.00010 2.64356 R2 2.64573 0.00138 -0.00000 0.00149 0.00156 2.64730 R3 2.56444 0.00028 -0.00000 -0.00045 -0.00045 2.56399 R4 2.63652 0.00003 0.00000 0.00041 0.00038 2.63690 R5 2.65153 0.00175 -0.00000 0.00155 0.00148 2.65301 R6 2.56501 0.00007 -0.00000 -0.00080 -0.00081 2.56421 R7 2.63629 0.00001 0.00000 0.00057 0.00053 2.63682 R8 3.36403 -0.00012 -0.00000 -0.00091 -0.00090 3.36313 R9 2.64378 -0.00019 0.00000 -0.00027 -0.00025 2.64354 R10 2.56329 0.00036 -0.00000 -0.00033 -0.00033 2.56295 R11 3.36211 0.00083 -0.00000 0.00169 0.00170 3.36381 R12 2.56371 0.00046 -0.00000 -0.00035 -0.00035 2.56336 R13 3.93605 -0.00176 0.00001 -0.00299 -0.00300 3.93305 R14 3.93545 0.00054 0.00001 0.00219 0.00221 3.93766 R15 2.63926 -0.00002 0.00000 -0.00011 -0.00005 2.63922 R16 2.64137 -0.00021 0.00000 0.00050 0.00043 2.64180 R17 3.36420 0.00021 0.00000 0.00158 0.00156 3.36576 R18 2.64059 -0.00006 -0.00000 -0.00009 -0.00016 2.64043 R19 2.64084 -0.00042 0.00000 -0.00037 -0.00030 2.64054 R20 3.36672 -0.00061 -0.00000 -0.00113 -0.00116 3.36557 R21 2.65306 0.00138 -0.00000 0.00201 0.00213 2.65519 R22 2.56270 0.00027 -0.00000 -0.00063 -0.00063 2.56207 R23 2.64629 0.00140 -0.00000 0.00135 0.00120 2.64748 R24 2.56445 0.00010 -0.00000 -0.00083 -0.00083 2.56362 R25 2.56354 0.00060 -0.00000 -0.00040 -0.00040 2.56314 R26 2.56278 0.00029 -0.00000 -0.00056 -0.00056 2.56222 R27 2.64085 -0.00026 0.00000 0.00046 0.00051 2.64137 R28 2.64200 -0.00058 0.00000 -0.00110 -0.00111 2.64089 R29 3.36710 -0.00143 0.00000 -0.00172 -0.00169 3.36541 R30 2.64045 0.00067 -0.00000 0.00060 0.00056 2.64101 R31 2.63846 0.00006 0.00000 0.00035 0.00039 2.63885 R32 3.36315 0.00067 -0.00000 0.00140 0.00143 3.36458 R33 2.65306 0.00109 -0.00000 0.00184 0.00192 2.65498 R34 2.56383 0.00009 -0.00000 -0.00088 -0.00088 2.56295 R35 2.64526 0.00196 -0.00000 0.00162 0.00156 2.64682 R36 2.56279 0.00143 -0.00001 -0.00011 -0.00011 2.56268 R37 2.56418 0.00009 -0.00000 -0.00080 -0.00080 2.56338 R38 2.56253 0.00030 -0.00000 -0.00056 -0.00056 2.56196 R39 3.93646 -0.00118 0.00000 -0.00249 -0.00248 3.93398 R40 3.36568 -0.00048 -0.00000 -0.00199 -0.00200 3.36368 R41 2.63737 -0.00021 0.00000 -0.00020 -0.00021 2.63716 R42 2.64292 -0.00011 0.00000 0.00017 0.00019 2.64311 R43 2.64270 0.00014 0.00000 0.00063 0.00068 2.64338 R44 2.63775 -0.00022 0.00000 0.00007 0.00002 2.63777 R45 3.36314 0.00043 0.00000 0.00160 0.00160 3.36473 R46 2.65104 0.00165 -0.00000 0.00205 0.00198 2.65302 R47 2.56413 0.00025 -0.00000 -0.00060 -0.00060 2.56352 R48 2.64766 0.00104 -0.00000 0.00075 0.00082 2.64848 R49 2.56321 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0.00615 D46 3.14131 -0.00008 0.00001 -0.00012 -0.00011 3.14120 D47 -3.07683 0.00023 -0.00001 -0.00374 -0.00366 -3.08049 D48 0.05325 0.00015 -0.00000 0.00125 0.00131 0.05456 D49 1.38823 -0.00123 -0.00006 -0.05264 -0.05268 1.33555 D50 -1.80892 -0.00144 -0.00005 -0.05404 -0.05412 -1.86305 D51 -0.02123 0.00025 -0.00000 0.01082 0.01084 -0.01039 D52 3.13176 0.00033 -0.00001 0.00588 0.00592 3.13768 D53 3.13308 -0.00030 -0.00000 -0.00503 -0.00504 3.12803 D54 0.00288 -0.00022 -0.00001 -0.00997 -0.00996 -0.00708 D55 -0.01902 -0.00028 -0.00000 -0.00761 -0.00762 -0.02664 D56 3.11447 0.00015 0.00002 0.01140 0.01141 3.12588 D57 3.12020 0.00023 -0.00002 0.00160 0.00160 3.12180 D58 -0.02949 0.00066 0.00000 0.02061 0.02063 -0.00886 D59 -0.00688 -0.00011 0.00001 0.00152 0.00150 -0.00539 D60 -3.13550 -0.00006 0.00001 -0.00145 -0.00143 -3.13694 D61 3.07095 -0.00023 -0.00001 -0.00129 -0.00139 3.06957 D62 -0.05767 -0.00018 -0.00001 -0.00426 -0.00432 -0.06198 D63 -0.01207 0.00013 -0.00001 -0.00101 -0.00100 -0.01307 D64 3.11588 0.00087 -0.00002 0.01913 0.01910 3.13498 D65 -3.08730 0.00011 0.00001 0.00158 0.00163 -3.08566 D66 0.04065 0.00084 -0.00000 0.02172 0.02173 0.06238 D67 2.08219 0.00114 -0.00010 0.01162 0.01164 2.09383 D68 -1.12669 0.00113 -0.00012 0.00882 0.00878 -1.11791 D69 -0.00367 -0.00064 0.00001 -0.01693 -0.01696 -0.02063 D70 -3.13636 -0.00058 0.00001 -0.01432 -0.01429 3.13254 D71 -3.11181 -0.00054 0.00000 -0.01177 -0.01187 -3.12369 D72 0.03868 -0.00047 0.00001 -0.00916 -0.00921 0.02948 D73 -0.01527 0.00065 -0.00001 0.01741 0.01741 0.00215 D74 3.13871 0.00016 -0.00001 0.00299 0.00296 -3.14152 D75 3.09247 0.00060 -0.00000 0.01218 0.01225 3.10472 D76 -0.03674 0.00011 -0.00001 -0.00224 -0.00221 -0.03894 D77 -1.56313 -0.00053 0.00005 -0.02667 -0.02650 -1.58963 D78 1.61320 -0.00045 0.00005 -0.02127 -0.02117 1.59204 D79 0.02094 -0.00028 0.00000 -0.01002 -0.01001 0.01093 D80 -3.13292 0.00020 0.00001 0.00426 0.00430 -3.12861 D81 -3.13350 -0.00033 0.00000 -0.00708 -0.00711 -3.14060 D82 -0.00417 0.00015 0.00000 0.00721 0.00721 0.00304 D83 0.01766 0.00026 0.00000 0.00902 0.00904 0.02670 D84 -3.13276 0.00019 -0.00001 0.00642 0.00639 -3.12637 D85 -3.11047 -0.00045 0.00002 -0.01085 -0.01081 -3.12128 D86 0.02230 -0.00052 0.00001 -0.01344 -0.01346 0.00884 D87 -1.62669 0.00041 0.00018 -0.03718 -0.03619 -1.66288 D88 1.91115 0.00116 0.00013 0.11855 0.11884 2.02999 D89 -1.25236 0.00099 0.00014 0.10892 0.10930 -1.14306 D90 3.13553 -0.00016 -0.00000 -0.00913 -0.00901 3.12651 D91 -0.01662 -0.00019 -0.00002 -0.01626 -0.01619 -0.03281 D92 0.01516 -0.00001 -0.00001 0.00013 0.00014 0.01530 D93 -3.13699 -0.00004 -0.00003 -0.00699 -0.00704 3.13916 D94 -3.13038 0.00001 -0.00000 0.00590 0.00578 -3.12460 D95 0.01658 0.00015 0.00000 0.00899 0.00894 0.02552 D96 -0.01015 -0.00016 0.00001 -0.00350 -0.00355 -0.01370 D97 3.13681 -0.00002 0.00001 -0.00041 -0.00039 3.13642 D98 0.03483 -0.00053 0.00001 -0.01430 -0.01427 0.02056 D99 -3.12927 -0.00002 0.00000 -0.00051 -0.00051 -3.12978 D100 -3.13669 -0.00054 0.00002 -0.01120 -0.01107 3.13542 D101 -0.01760 -0.00004 0.00001 0.00259 0.00268 -0.01492 D102 -0.02983 0.00037 -0.00001 0.01093 0.01086 -0.01897 D103 3.12948 0.00016 0.00000 0.00498 0.00500 3.13448 D104 3.14114 0.00037 -0.00002 0.00779 0.00763 -3.13441 D105 0.01727 0.00017 -0.00001 0.00183 0.00177 0.01904 D106 1.12717 0.00034 -0.00016 -0.06060 -0.06060 1.06657 D107 -2.04493 0.00032 -0.00015 -0.05743 -0.05733 -2.10226 D108 0.00504 -0.00010 0.00001 -0.00400 -0.00395 0.00109 D109 3.12909 0.00010 0.00000 0.00188 0.00185 3.13093 D110 -3.12610 -0.00007 0.00003 0.00306 0.00316 -3.12293 D111 -0.00205 0.00013 0.00002 0.00894 0.00896 0.00691 D112 -0.01519 0.00043 -0.00001 0.01081 0.01086 -0.00433 D113 -3.13440 -0.00007 0.00000 -0.00290 -0.00282 -3.13722 D114 3.12107 0.00029 -0.00001 0.00774 0.00770 3.12877 D115 0.00186 -0.00021 -0.00000 -0.00597 -0.00598 -0.00412 D116 1.42782 0.00149 0.00019 -0.02470 -0.02484 1.40298 Item Value Threshold Converged? Maximum Force 0.004746 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.347937 0.001800 NO RMS Displacement 0.084170 0.001200 NO Predicted change in Energy=-4.618436D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:57:48 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286197 -0.527743 -4.416665 2 6 0 0.474611 1.542923 -3.857505 3 6 0 -1.776102 0.615399 -3.776217 4 6 0 0.068599 -0.640060 -4.754897 5 6 0 0.971413 0.387629 -4.462147 6 6 0 -0.883156 1.656298 -3.519002 7 16 0 -3.489964 0.790270 -3.329679 8 16 0 2.702927 0.262555 -4.855579 9 6 0 3.370433 -0.658152 -2.097121 10 6 0 3.576012 0.439699 0.520479 11 6 0 4.591623 -0.190127 -1.607045 12 6 0 2.256394 -0.579322 -1.256259 13 6 0 2.354255 -0.024680 0.026536 14 6 0 4.694050 0.346257 -0.312438 15 6 0 -3.651406 -0.298433 -0.533875 16 6 0 -3.454326 0.535717 2.181762 17 6 0 -4.734432 -0.422722 0.340948 18 6 0 -2.468659 0.249314 -0.029808 19 6 0 -2.377334 0.673706 1.301859 20 6 0 -4.635426 -0.017152 1.682444 21 16 0 3.701082 1.206081 2.123262 22 16 0 3.603915 -0.456707 3.372048 23 6 0 1.867331 -0.474903 3.762272 24 6 0 -0.900107 -0.542087 4.404549 25 6 0 1.063564 -1.544934 3.366693 26 6 0 1.273825 0.553888 4.500942 27 6 0 -0.090422 0.520135 4.820218 28 6 0 -0.303491 -1.578437 3.684539 29 16 0 3.233937 -1.396529 -3.712183 30 16 0 -3.326601 1.106556 3.863388 31 16 0 -2.634114 -0.619161 4.801541 32 16 0 -3.790495 -0.927793 -2.194044 33 9 0 2.023787 1.607725 4.908633 34 9 0 -0.630163 1.539430 5.533983 35 9 0 5.901073 0.784322 0.122962 36 9 0 -1.213483 1.215419 1.740076 37 9 0 -1.386318 0.384350 -0.835622 38 9 0 -1.318708 2.788534 -2.912083 39 9 0 1.312276 2.570714 -3.569069 40 9 0 -5.902509 -0.953305 -0.098942 41 9 0 -5.708403 -0.171661 2.496605 42 9 0 -1.050338 -2.632460 3.269036 43 9 0 1.597132 -2.563118 2.646376 44 9 0 1.241322 0.046591 0.798545 45 9 0 1.053149 -1.037852 -1.683276 46 9 0 5.700225 -0.246297 -2.385514 47 9 0 -2.129332 -1.550133 -4.707808 48 9 0 0.508551 -1.769743 -5.362919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775024 0.000000 3 C 1.398912 2.435697 0.000000 4 C 1.400889 2.394905 2.436579 0.000000 5 C 2.436550 1.395388 2.840989 1.398900 0.000000 6 C 2.395470 1.403912 1.395343 2.776064 2.436897 7 S 2.788419 4.069759 1.779690 4.091511 4.620442 8 S 4.090272 2.756971 4.620739 2.786491 1.780049 9 C 5.203989 4.040974 5.561306 4.238656 3.527366 10 C 6.996600 5.477457 6.865682 6.426306 5.622563 11 C 6.523551 5.001782 6.775110 5.528938 4.646648 12 C 4.747713 3.800678 4.902915 4.126815 3.586627 13 C 5.766107 4.590883 5.650706 5.335261 4.714926 14 C 7.305609 5.639430 7.343914 6.488687 5.574929 15 C 4.552237 5.609022 3.855469 5.636682 6.105118 16 C 7.026448 7.274871 6.190339 7.868335 7.984399 17 C 5.876754 6.973155 5.174983 7.005996 7.502203 18 C 4.609398 4.998752 3.827432 5.436463 5.612384 19 C 5.944374 5.958873 5.113877 6.662797 6.672310 20 C 6.976903 7.696580 6.194581 7.997201 8.328054 21 S 8.405341 6.803907 8.071698 7.994513 7.175554 22 S 9.196863 8.127576 9.010643 8.864497 8.307682 23 C 8.765988 8.004517 8.443470 8.706600 8.317915 24 C 8.829671 8.631260 8.308554 9.211050 9.109625 25 C 8.193700 7.878499 7.984479 8.232191 8.064368 26 C 9.340629 8.454618 8.821406 9.410028 8.969730 27 C 9.372724 8.756040 8.760668 9.646459 9.343841 28 C 8.227952 8.199436 7.914821 8.499593 8.476987 29 S 4.656468 4.034275 5.399301 3.417434 2.977362 30 S 8.682942 8.616949 7.810816 9.426181 9.397038 31 S 9.316682 9.450812 8.708517 9.931294 9.991465 32 S 3.372179 5.202178 2.990399 4.640405 5.436027 33 F 10.123112 8.902208 9.531552 10.112324 9.508293 34 F 10.184252 9.456246 9.425860 10.540374 10.188931 35 F 8.601546 6.772450 8.612268 7.735640 6.744045 36 F 6.399169 5.855752 5.577280 6.875406 6.627713 37 F 3.696729 3.733245 2.975301 4.304290 4.325574 38 F 3.641773 2.379361 2.382950 4.132292 3.662198 39 F 4.131697 1.356920 3.661181 3.641701 2.383198 40 F 6.335154 7.811888 5.745469 7.578270 8.251452 41 F 8.214378 9.030181 7.445183 9.283180 9.662141 42 F 7.972169 8.399219 7.791721 8.342972 8.542811 43 F 7.895752 7.773036 7.920315 7.798295 7.722017 44 F 5.823799 4.950319 5.509705 5.717297 5.278641 45 F 3.633754 3.423795 3.888226 3.249989 3.124228 46 F 7.281132 5.716214 7.653238 6.122437 5.203454 47 F 1.356806 4.131650 2.383729 2.379360 3.664682 48 F 2.378882 3.638843 3.664174 1.356257 2.383252 6 7 8 9 10 6 C 0.000000 7 S 2.753415 0.000000 8 S 4.072953 6.399902 0.000000 9 C 5.046925 7.119141 2.983682 0.000000 10 C 6.138542 8.054479 5.449373 2.845939 0.000000 11 C 6.085891 8.321099 3.784847 1.396613 2.440186 12 C 4.469315 6.260629 3.723339 1.397980 2.436513 13 C 5.086979 6.788461 4.902971 2.437996 1.397254 14 C 6.565325 8.733783 4.961019 2.438421 1.397316 15 C 4.516101 3.004640 7.705154 7.202733 7.341122 16 C 6.353372 5.517432 9.354708 8.143188 7.224592 17 C 5.835569 4.061225 9.098780 8.466903 8.357001 18 C 4.082634 3.496405 7.073440 6.260374 6.072653 19 C 5.141864 4.764733 7.993257 6.809093 6.008964 20 C 6.628349 5.204363 9.832365 8.876360 8.305816 21 S 7.283755 9.034302 7.112720 4.625617 1.780982 22 S 8.490298 9.838252 8.308006 5.477856 2.989275 23 C 8.069954 8.977586 8.689617 6.051892 3.776945 24 C 8.222886 8.264431 9.968916 7.779634 6.007124 25 C 7.839030 8.427881 8.576729 5.996773 4.283934 26 C 8.377791 9.168870 9.469514 7.028460 4.599694 27 C 8.453514 8.834630 10.074235 7.824031 5.651280 28 C 7.917736 8.060003 9.239125 6.911747 5.397656 29 S 5.129086 7.080906 2.083720 1.781083 4.626465 30 S 7.795661 7.201871 10.634282 9.137403 7.698429 31 S 8.801989 8.296729 11.068939 9.145909 7.616715 32 S 4.109216 2.081279 7.117951 7.166658 7.968945 33 F 8.915027 9.946832 9.879805 7.485202 4.798915 34 F 9.057274 9.343672 10.985577 8.892013 6.636003 35 F 7.749194 10.005616 5.940223 3.662464 2.383841 36 F 5.287853 5.573646 7.729740 6.264714 5.002841 37 F 3.011902 3.287920 5.735575 5.030395 5.144589 38 F 1.356471 2.980235 5.131402 5.876381 6.423222 39 F 2.378778 5.127260 2.986070 4.102221 5.137132 40 F 6.610654 4.392959 9.907444 9.490379 9.600338 41 F 7.925401 6.308120 11.180055 10.186475 9.512055 42 F 8.031119 7.823676 9.406248 7.227500 6.196438 43 F 7.871924 8.534459 8.092376 5.410569 4.177597 44 F 5.074030 6.323003 5.843976 3.662603 2.383827 45 F 3.791782 5.166483 3.804777 2.384375 3.661220 46 F 6.945903 9.296531 3.917135 2.383427 3.664379 47 F 3.639699 3.037769 5.163178 6.152945 7.990329 48 F 4.132146 5.164866 3.033631 4.482348 6.993234 11 12 13 14 15 11 C 0.000000 12 C 2.393287 0.000000 13 C 2.775208 1.400988 0.000000 14 C 1.405065 2.773024 2.393145 0.000000 15 C 8.313300 5.958426 6.037960 8.373249 0.000000 16 C 8.922960 6.758374 6.220824 8.523671 2.847688 17 C 9.530167 7.172673 7.106811 9.482326 1.397750 18 C 7.247646 4.951459 4.831019 7.168939 1.397497 19 C 7.600941 5.439254 4.949962 7.260693 2.436849 20 C 9.797402 7.513268 7.183155 9.547290 2.441205 21 S 4.081378 4.086068 2.779385 2.767294 7.961345 22 S 5.083109 4.822040 3.597325 3.925377 8.241417 23 C 6.027640 5.034673 3.794144 5.026720 6.996033 24 C 8.149984 6.481484 5.479560 7.371141 5.658360 25 C 6.246661 4.871030 3.890206 5.503911 6.244928 26 C 6.990626 5.949367 4.639222 5.908441 7.094626 27 C 7.983467 6.606053 5.408573 7.018944 6.482050 28 C 7.341009 5.653559 4.781084 6.682492 5.535518 29 S 2.780346 2.766763 4.078459 4.089927 7.662598 30 S 9.711092 7.760336 6.947896 9.074493 4.627679 31 S 9.667747 7.785602 6.930939 8.988148 5.440993 32 S 8.434964 6.129089 6.595796 8.783573 1.780900 33 F 7.230499 6.545470 5.158375 5.998432 8.090868 34 F 9.014028 7.676504 6.456405 7.996971 7.023144 35 F 2.378473 4.128615 3.639190 1.355868 9.636060 36 F 6.846754 4.923329 4.147628 6.314048 3.661430 37 F 6.054825 3.791431 3.860376 6.102954 2.384925 38 F 6.745929 5.183199 5.480903 6.991146 4.541665 39 F 4.714435 4.020345 4.555234 5.195214 6.487106 40 F 10.629376 8.249057 8.309767 10.678085 2.384426 41 F 11.087418 8.814089 8.433818 10.787492 3.664848 42 F 7.846840 5.968932 5.376391 7.395790 5.164820 43 F 5.717487 4.427260 3.725650 5.177832 6.541402 44 F 4.131273 2.375786 1.356354 3.639425 5.082634 45 F 3.639402 1.356610 2.375468 4.129299 4.899052 46 F 1.355790 3.639519 4.130692 2.379318 9.533325 47 F 7.525662 5.664826 6.696534 8.335114 4.615753 48 F 5.768298 4.619168 5.958027 6.892258 6.541381 16 17 18 19 20 16 C 0.000000 17 C 2.438416 0.000000 18 C 2.438157 2.392241 0.000000 19 C 1.397562 2.771536 1.400638 0.000000 20 C 1.396417 1.404956 2.774471 2.391884 0.000000 21 S 7.186980 8.774254 6.604304 6.156726 8.437297 22 S 7.226372 8.872246 6.996231 6.429530 8.422274 23 C 5.642641 7.435822 5.805616 5.038861 6.842592 24 C 3.553375 5.588304 4.769716 3.645139 4.651668 25 C 5.113169 6.635604 5.218442 4.585377 6.135902 26 C 5.266339 7.372819 5.884441 4.855867 6.571853 27 C 4.275224 6.520711 5.408522 4.199095 5.548996 28 C 4.081145 5.669966 4.671724 3.879451 5.021120 29 S 9.121679 8.992834 6.984861 7.804669 9.640101 30 S 1.780460 4.090021 4.077733 2.765845 2.780694 31 S 2.978210 4.934249 4.911574 3.739681 3.754521 32 S 4.626289 2.751781 2.795845 4.096726 4.070668 33 F 6.212467 8.405949 6.812896 5.766374 7.575858 34 F 4.496746 6.903816 6.000020 4.659716 5.770566 35 F 9.582482 10.706000 8.388206 8.362659 10.681393 36 F 2.382952 4.127729 2.375146 1.356480 3.637616 37 F 3.661171 3.639443 1.356110 2.373746 4.130201 38 F 5.965174 5.706272 4.009680 4.832235 6.323146 39 F 7.741690 7.798177 5.675451 6.398266 8.345693 40 F 3.662294 1.356254 3.639010 4.127501 2.378070 41 F 2.383353 2.378762 4.129882 3.638417 1.355733 42 F 4.122944 5.198961 4.604197 4.069575 4.712745 43 F 5.944398 7.070006 5.621600 5.299164 6.801167 44 F 4.919516 6.011596 3.806735 3.706922 5.943190 45 F 6.142636 6.162140 4.098035 4.858877 6.688033 46 F 10.260476 10.786417 8.516200 8.926931 11.109747 47 F 7.319327 5.792023 5.023627 6.412727 7.033196 48 F 8.828463 7.863678 6.432919 7.662770 8.897708 21 22 23 24 25 21 S 0.000000 22 S 2.081771 0.000000 23 C 2.979044 1.779981 0.000000 24 C 5.425063 4.621641 2.841786 0.000000 25 C 4.008828 2.763630 1.395525 2.436976 0.000000 26 C 3.459812 2.779393 1.398675 2.436479 2.394949 27 C 4.703148 4.086508 2.437652 1.398816 2.776496 28 C 5.121302 4.077224 2.436452 1.395846 1.403919 29 S 6.406576 7.155870 7.654051 9.148865 7.405607 30 S 7.240599 7.121605 5.430300 2.983077 5.152732 31 S 7.116137 6.401785 4.622110 1.780540 4.072919 32 S 8.905969 9.267178 8.227625 7.214190 7.407060 33 F 3.276115 3.019897 2.382427 3.664007 3.638525 34 F 5.523027 5.156155 3.665238 2.383527 4.132693 35 F 3.003172 4.168171 5.576855 8.145392 6.272856 36 F 4.929490 5.354125 4.054365 3.207250 3.930696 37 F 5.942380 6.581359 5.697822 5.343602 5.232925 38 F 7.284034 8.617082 8.083803 8.049929 7.992320 39 F 6.322282 7.911762 7.958167 8.840970 8.068779 40 F 10.091090 10.132446 8.689548 6.743482 7.803000 41 F 9.517141 9.357719 7.686716 5.186248 6.964371 42 F 6.214756 5.138734 3.662120 2.383615 2.379250 43 F 4.348231 2.998457 2.383039 3.662232 1.356558 44 F 3.024849 3.529599 3.073682 4.235035 3.026537 45 F 5.151361 5.692138 5.534781 6.412692 5.075375 46 F 5.141501 6.130931 7.248353 9.474009 7.501531 47 F 9.394358 9.967435 9.427178 9.249983 8.682866 48 F 8.665489 9.359754 9.316223 9.944591 8.750126 26 27 28 29 30 26 C 0.000000 27 C 1.401516 0.000000 28 C 2.775112 2.395656 0.000000 29 S 8.666117 9.355578 8.201097 0.000000 30 S 4.677161 3.425240 4.047267 10.329345 0.000000 31 S 4.091258 2.787241 2.756757 10.369273 2.082731 32 S 8.524409 8.061446 6.865878 7.201881 6.406736 33 F 1.356182 2.379191 4.131133 9.209152 5.474519 34 F 2.379839 1.356371 3.639814 10.442352 3.201413 35 F 6.374264 7.617876 7.534194 5.155392 9.962158 36 F 3.774481 3.351412 3.523444 7.505261 2.997595 37 F 5.965234 5.803991 5.045484 5.726507 5.134879 38 F 8.165035 8.151246 7.975997 6.235502 7.264138 39 F 8.318301 8.749433 8.511227 4.410474 8.882813 40 F 8.656230 7.755612 6.786348 9.834968 5.155424 41 F 7.300362 6.118780 5.709928 10.955126 3.029013 42 F 4.131844 3.642315 1.356978 8.283716 4.417564 43 F 3.641382 4.132780 2.379022 6.668683 6.260253 44 F 3.737131 4.262821 3.654603 5.138072 5.602027 45 F 6.389592 6.784580 5.562927 3.000157 7.385539 46 F 8.225363 9.275861 8.640877 3.027485 11.061762 47 F 10.040391 9.961247 8.588713 5.457061 9.053002 48 F 10.162709 10.454597 9.085841 3.208106 10.397415 31 32 33 34 35 31 S 0.000000 32 S 7.097231 0.000000 33 F 5.163965 9.522749 0.000000 34 F 3.035096 8.706164 2.727485 0.000000 35 F 9.834038 10.110705 6.214016 8.515068 0.000000 36 F 3.841412 5.168332 4.546820 3.852139 7.308749 37 F 5.860174 3.057302 6.791313 6.517503 7.361042 38 F 8.534792 4.520663 8.586628 8.565652 8.084157 39 F 9.788586 6.337863 8.561835 9.364944 6.154620 40 F 5.899897 2.975014 9.719097 8.108095 11.932860 41 F 3.868364 5.123700 8.292819 6.159709 11.888146 42 F 2.985011 6.345045 5.487959 4.765627 8.360282 43 F 5.130999 7.424990 4.764008 5.489081 6.008069 44 F 5.611257 5.934998 4.465670 5.306166 4.765915 45 F 7.471551 4.871744 7.168995 7.846321 5.484996 46 F 11.011540 9.517082 8.376048 10.294711 2.719369 47 F 9.568136 3.076650 10.940585 10.802184 9.657817 48 F 10.701235 5.406703 10.918242 11.445076 8.105396 36 37 38 39 40 36 F 0.000000 37 F 2.711968 0.000000 38 F 4.912061 3.177477 0.000000 39 F 6.033515 4.419766 2.720506 0.000000 40 F 5.483823 4.767389 6.551820 8.747206 0.000000 41 F 4.764518 5.485736 7.568757 9.674862 2.717629 42 F 4.143732 5.105120 8.225900 8.911490 6.140554 43 F 4.795652 5.450950 8.248561 8.066544 8.146955 44 F 2.877274 3.112728 5.276435 5.045026 7.269085 45 F 4.683395 2.948250 4.666572 4.079841 7.134315 46 F 8.182693 7.281413 7.665043 5.347003 11.847012 47 F 7.075469 4.391824 4.765057 5.488422 5.986210 48 F 7.894880 5.359763 5.488475 4.764813 8.335329 41 42 43 44 45 41 F 0.000000 42 F 5.324448 0.000000 43 F 7.688455 2.720590 0.000000 44 F 7.157494 4.304921 3.217399 0.000000 45 F 7.996267 5.611848 4.622580 2.714934 0.000000 46 F 12.409571 9.123477 6.893690 5.486879 4.766027 47 F 8.161709 8.121927 8.306425 6.650621 4.420227 48 F 10.147734 8.813913 8.121777 6.465266 3.791045 46 47 48 46 F 0.000000 47 F 8.270127 0.000000 48 F 6.175703 2.726871 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 8.31D-02 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 6 0 3.461701 3.040495 -0.472339 2 6 0 3.690610 1.181734 1.575433 3 6 0 2.669110 3.198755 0.669462 4 6 0 4.341693 1.957397 -0.594823 5 6 0 4.453726 1.002242 0.421074 6 6 0 2.809111 2.267395 1.699001 7 16 0 1.538835 4.560591 0.857013 8 16 0 5.543127 -0.398692 0.282637 9 6 0 3.329957 -2.158041 -0.670742 10 6 0 1.040139 -3.465442 0.400149 11 6 0 3.400313 -3.477865 -0.219473 12 6 0 2.096486 -1.505204 -0.588888 13 6 0 0.973032 -2.143516 -0.047431 14 6 0 2.268167 -4.125072 0.303570 15 6 0 -1.058037 3.538737 -0.256509 16 6 0 -3.439120 2.200999 0.549859 17 6 0 -2.308267 4.151745 -0.378384 18 6 0 -1.016970 2.246798 0.274720 19 6 0 -2.186899 1.595430 0.685541 20 6 0 -3.483771 3.489505 0.013446 21 16 0 -0.362697 -4.266466 1.150021 22 16 0 -1.528029 -4.684935 -0.523494 23 6 0 -2.616035 -3.276194 -0.528233 24 6 0 -4.368218 -1.039345 -0.574160 25 6 0 -2.592810 -2.366752 -1.586470 26 6 0 -3.540941 -3.064113 0.499319 27 6 0 -4.407109 -1.962544 0.476019 28 6 0 -3.458871 -1.262036 -1.609479 29 16 0 4.738963 -1.341835 -1.392383 30 16 0 -4.911413 1.366765 1.103434 31 16 0 -5.461006 0.364962 -0.637861 32 16 0 0.390265 4.374954 -0.868690 33 9 0 -3.597825 -3.929714 1.541782 34 9 0 -5.286665 -1.788526 1.493782 35 9 0 2.382207 -5.408550 0.725539 36 9 0 -2.094128 0.348535 1.211548 37 9 0 0.170391 1.605090 0.406693 38 9 0 2.069939 2.390725 2.829677 39 9 0 3.778997 0.287432 2.592116 40 9 0 -2.401358 5.403032 -0.893205 41 9 0 -4.674649 4.119451 -0.138169 42 9 0 -3.393590 -0.395953 -2.652084 43 9 0 -1.709932 -2.532421 -2.602998 44 9 0 -0.197548 -1.462469 0.027506 45 9 0 1.976538 -0.228430 -1.031437 46 9 0 4.574847 -4.152452 -0.279207 47 9 0 3.373429 3.940828 -1.483542 48 9 0 5.083714 1.830515 -1.722980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0578900 0.0467904 0.0295020 Leave Link 202 at Mon Sep 24 18:57:48 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9053.3135014923 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:57:49 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:57:49 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:57:49 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999571 0.003721 -0.003508 -0.028822 Ang= 3.35 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56057266178 Leave Link 401 at Mon Sep 24 18:58:04 2018, MaxMem= 262144000 cpu: 14.6 elap: 14.7 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.72819702559 DIIS: error= 7.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.72819702559 IErMin= 1 ErrMin= 7.30D-03 ErrMax= 7.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.651 Goal= None Shift= 0.000 GapD= 0.651 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.10D-04 MaxDP=2.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 8.10D-04 CP: 1.00D+00 E= -5611.76382512499 Delta-E= -0.035628099395 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76382512499 IErMin= 2 ErrMin= 2.35D-03 ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 Coeff-Com: -0.472D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D+00 0.146D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=9.99D-03 DE=-3.56D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 1.51D+00 E= -5611.76930663648 Delta-E= -0.005481511498 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76930663648 IErMin= 3 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.109D+00-0.407D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D+00-0.406D+00 0.130D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=1.96D-03 DE=-5.48D-03 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 1.56D+00 1.49D+00 E= -5611.76944928492 Delta-E= -0.000142648438 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76944928492 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.320D-01-0.100D+00-0.162D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.320D-01-0.100D+00-0.162D-01 0.108D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=7.78D-04 DE=-1.43D-04 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 1.57D+00 1.66D+00 1.15D+00 E= -5611.76946284897 Delta-E= -0.000013564046 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76946284897 IErMin= 5 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 4.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.423D-01-0.190D+00 0.168D+00 0.989D+00 Coeff: -0.104D-01 0.423D-01-0.190D+00 0.168D+00 0.989D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=2.87D-04 DE=-1.36D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -5611.76947570593 Delta-E= -0.000012856966 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76947570593 IErMin= 1 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 5.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=2.87D-04 DE=-1.29D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 E= -5611.76947584295 Delta-E= -0.000000137015 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76947584295 IErMin= 2 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 5.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00 0.874D+00 Coeff: 0.126D+00 0.874D+00 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=9.25D-07 MaxDP=3.34D-05 DE=-1.37D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.00D+00 1.18D+00 E= -5611.76947587462 Delta-E= -0.000000031667 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76947587462 IErMin= 3 ErrMin= 3.53D-06 ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D+00 0.335D-01 0.121D+01 Coeff: -0.246D+00 0.335D-01 0.121D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=3.77D-05 DE=-3.17D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.54D+00 1.33D+00 E= -5611.76947588860 Delta-E= -0.000000013981 Rises=F Damp=F DIIS: error= 8.28D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76947588860 IErMin= 4 ErrMin= 8.28D-07 ErrMax= 8.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.110D+00-0.195D+00 0.128D+01 Coeff: 0.307D-01-0.110D+00-0.195D+00 0.128D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=1.31D-05 DE=-1.40D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.57D-08 CP: 1.00D+00 1.63D+00 1.53D+00 1.42D+00 E= -5611.76947588982 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76947588982 IErMin= 5 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-01-0.126D-01-0.104D+00 0.873D-01 0.101D+01 Coeff: 0.218D-01-0.126D-01-0.104D+00 0.873D-01 0.101D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=2.36D-06 DE=-1.22D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.64D+00 1.56D+00 1.56D+00 1.18D+00 E= -5611.76947588989 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76947588989 IErMin= 6 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-02 0.168D-01 0.452D-01-0.212D+00-0.788D-01 0.124D+01 Coeff: -0.710D-02 0.168D-01 0.452D-01-0.212D+00-0.788D-01 0.124D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=8.09D-07 DE=-7.28D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 9.84D-09 CP: 1.00D+00 1.65D+00 1.56D+00 1.61D+00 1.42D+00 CP: 1.39D+00 E= -5611.76947588995 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76947588995 IErMin= 7 ErrMin= 3.84D-08 ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.129D-02 0.133D-01-0.201D-01-0.922D-01 0.385D-01 Coeff-Com: 0.106D+01 Coeff: -0.242D-02 0.129D-02 0.133D-01-0.201D-01-0.922D-01 0.385D-01 Coeff: 0.106D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=2.11D-07 DE=-6.37D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76947589 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0118 KE= 5.546213595458D+03 PE=-3.143172061797D+04 EE= 1.122042404513D+04 Leave Link 502 at Mon Sep 24 18:58:46 2018, MaxMem= 262144000 cpu: 41.0 elap: 42.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 18:58:46 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 18:58:46 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 18:59:15 2018, MaxMem= 262144000 cpu: 29.0 elap: 29.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 7.08639591D-03 2.76864257D-02 7.03204217D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174262 0.000798600 0.000024287 2 6 0.000279448 -0.000549721 -0.000189310 3 6 0.000261309 -0.000535449 0.000415364 4 6 0.000142371 0.000760505 0.000120711 5 6 0.000101720 -0.000530633 -0.000161032 6 6 -0.000186885 -0.000787879 0.000109044 7 16 -0.000065208 0.000341661 0.000273103 8 16 -0.000157053 0.000216015 0.000875347 9 6 -0.000279794 0.000255483 0.000169638 10 6 0.000175113 -0.000298177 -0.000246275 11 6 -0.000761515 0.000306975 -0.000601111 12 6 0.000436746 -0.000030661 -0.000146795 13 6 0.000467928 -0.000788566 -0.000238254 14 6 -0.000616301 0.000373075 0.000637115 15 6 -0.000867359 0.000117412 0.000383348 16 6 0.000032598 -0.000209955 -0.000342181 17 6 0.000662336 -0.000045175 -0.000224500 18 6 -0.000405103 0.000302303 -0.000224679 19 6 -0.000423999 0.000143097 0.000575390 20 6 0.000666902 -0.000221582 0.000138768 21 16 0.000929355 0.000465810 0.000164342 22 16 -0.000432586 -0.000427025 -0.000517417 23 6 -0.000484678 0.000344483 -0.000041577 24 6 -0.000224042 0.000255784 0.000212455 25 6 0.000656507 0.000587770 0.000147240 26 6 -0.000520645 -0.000621509 -0.000156316 27 6 0.000161537 -0.000585270 -0.000366892 28 6 -0.000547415 0.000786613 0.000368209 29 16 0.000042522 0.000083767 -0.000317506 30 16 0.000090925 -0.000053509 0.000263168 31 16 0.000306977 -0.000216203 -0.000779596 32 16 -0.000001304 -0.000176613 -0.000085466 33 9 0.000538504 0.000588362 0.000323528 34 9 -0.000145449 0.000522008 0.000278182 35 9 0.000623846 0.000342573 0.000158695 36 9 0.000723387 0.000132700 0.000231266 37 9 0.000945522 -0.000032945 -0.001194426 38 9 -0.000256753 0.000695640 0.000243422 39 9 0.000375338 0.000379422 0.000262776 40 9 -0.000548053 -0.000293641 -0.000238288 41 9 -0.000515931 0.000141401 0.000255097 42 9 -0.000328147 -0.000409433 -0.000306512 43 9 0.000317836 -0.000706040 -0.000025843 44 9 -0.000732414 0.000277949 0.000591145 45 9 -0.000646696 -0.000105414 -0.000312617 46 9 0.000532737 -0.000280766 -0.000173597 47 9 -0.000247943 -0.000636743 -0.000176716 48 9 0.000098067 -0.000676499 -0.000154741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194426 RMS 0.000433167 Leave Link 716 at Mon Sep 24 18:59:15 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120888 RMS 0.000460343 Search for a local minimum. Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46034D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 DE= -4.45D-04 DEPred=-4.62D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 3.5676D-01 7.6867D-01 Trust test= 9.63D-01 RLast= 2.56D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00424 0.00661 0.00761 0.00846 0.00895 Eigenvalues --- 0.01451 0.01475 0.01677 0.01774 0.01790 Eigenvalues --- 0.01831 0.01836 0.01867 0.01901 0.01923 Eigenvalues --- 0.01953 0.02011 0.02028 0.02052 0.02065 Eigenvalues --- 0.02068 0.02072 0.02075 0.02076 0.02077 Eigenvalues --- 0.02079 0.02080 0.02085 0.02087 0.02089 Eigenvalues --- 0.02097 0.02099 0.02103 0.02103 0.02106 Eigenvalues --- 0.02107 0.02119 0.02125 0.02134 0.02821 Eigenvalues --- 0.03172 0.04477 0.07524 0.08993 0.13272 Eigenvalues --- 0.13907 0.15783 0.18179 0.24053 0.24778 Eigenvalues --- 0.24958 0.24971 0.24984 0.24986 0.24988 Eigenvalues --- 0.24991 0.24992 0.24993 0.24994 0.24995 Eigenvalues --- 0.24996 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 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25012 0.25149 0.25453 Eigenvalues --- 0.25600 0.25769 0.26414 0.28437 0.28489 Eigenvalues --- 0.28561 0.28602 0.28790 0.28859 0.28870 Eigenvalues --- 0.29367 0.34435 0.40244 0.40982 0.41386 Eigenvalues --- 0.41592 0.41603 0.41713 0.41845 0.41954 Eigenvalues --- 0.44646 0.44787 0.44880 0.44946 0.44977 Eigenvalues --- 0.45055 0.45097 0.45170 0.45384 0.45510 Eigenvalues --- 0.45574 0.45612 0.46208 0.46367 0.46545 Eigenvalues --- 0.47462 0.54665 0.58717 0.59038 0.59043 Eigenvalues --- 0.59108 0.59171 0.59244 0.59433 0.59451 Eigenvalues --- 0.59459 0.59482 0.59538 0.59623 0.59706 Eigenvalues --- 0.59772 0.61101 0.62175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.36388734D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -4.45D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1131323649D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.40D-02 Info= 0 Equed=N FErr= 2.59D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.41118 -0.41118 Iteration 1 RMS(Cart)= 0.07621425 RMS(Int)= 0.00093166 Iteration 2 RMS(Cart)= 0.00209696 RMS(Int)= 0.00011852 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00011852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011852 ITry= 1 IFail=0 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64356 -0.00009 -0.00004 -0.00025 -0.00025 2.64331 R2 2.64730 0.00031 0.00064 0.00139 0.00208 2.64938 R3 2.56399 0.00067 -0.00018 0.00138 0.00120 2.56519 R4 2.63690 -0.00022 0.00016 -0.00075 -0.00059 2.63631 R5 2.65301 0.00032 0.00061 0.00049 0.00107 2.65407 R6 2.56421 0.00057 -0.00033 0.00121 0.00088 2.56509 R7 2.63682 -0.00008 0.00022 -0.00017 0.00003 2.63684 R8 3.36313 -0.00006 -0.00037 0.00021 -0.00013 3.36299 R9 2.64354 -0.00000 -0.00010 0.00002 -0.00007 2.64347 R10 2.56295 0.00066 -0.00014 0.00139 0.00125 2.56421 R11 3.36381 -0.00041 0.00070 -0.00151 -0.00079 3.36302 R12 2.56336 0.00077 -0.00014 0.00150 0.00136 2.56472 R13 3.93305 -0.00055 -0.00123 0.00056 -0.00067 3.93238 R14 3.93766 -0.00083 0.00091 -0.00300 -0.00208 3.93558 R15 2.63922 -0.00009 -0.00002 -0.00031 -0.00026 2.63895 R16 2.64180 -0.00006 0.00017 -0.00047 -0.00038 2.64142 R17 3.36576 -0.00033 0.00064 -0.00078 -0.00018 3.36558 R18 2.64043 0.00058 -0.00007 0.00136 0.00121 2.64164 R19 2.64054 -0.00059 -0.00012 -0.00100 -0.00107 2.63947 R20 3.36557 -0.00014 -0.00048 0.00102 0.00051 3.36608 R21 2.65519 0.00029 0.00088 0.00133 0.00233 2.65751 R22 2.56207 0.00055 -0.00026 0.00116 0.00090 2.56297 R23 2.64748 0.00035 0.00049 0.00084 0.00117 2.64866 R24 2.56362 0.00071 -0.00034 0.00141 0.00107 2.56469 R25 2.56314 0.00095 -0.00017 0.00150 0.00133 2.56447 R26 2.56222 0.00072 -0.00023 0.00146 0.00123 2.56345 R27 2.64137 -0.00064 0.00021 -0.00099 -0.00073 2.64063 R28 2.64089 0.00039 -0.00046 0.00103 0.00055 2.64143 R29 3.36541 -0.00059 -0.00069 0.00035 -0.00031 3.36510 R30 2.64101 0.00031 0.00023 -0.00022 -0.00001 2.64100 R31 2.63885 -0.00001 0.00016 -0.00005 0.00014 2.63899 R32 3.36458 -0.00004 0.00059 -0.00029 0.00033 3.36492 R33 2.65498 -0.00006 0.00079 0.00072 0.00159 2.65657 R34 2.56295 0.00066 -0.00036 0.00138 0.00102 2.56397 R35 2.64682 0.00087 0.00064 0.00144 0.00204 2.64886 R36 2.56268 0.00146 -0.00005 0.00179 0.00175 2.56442 R37 2.56338 0.00075 -0.00033 0.00144 0.00111 2.56449 R38 2.56196 0.00055 -0.00023 0.00114 0.00091 2.56287 R39 3.93398 -0.00013 -0.00102 0.00190 0.00088 3.93485 R40 3.36368 -0.00006 -0.00082 0.00042 -0.00043 3.36325 R41 2.63716 -0.00035 -0.00009 -0.00080 -0.00091 2.63625 R42 2.64311 -0.00005 0.00008 -0.00001 0.00008 2.64319 R43 2.64338 0.00006 0.00028 0.00017 0.00049 2.64387 R44 2.63777 -0.00047 0.00001 -0.00113 -0.00117 2.63659 R45 3.36473 -0.00069 0.00066 -0.00197 -0.00134 3.36340 R46 2.65302 0.00036 0.00081 0.00097 0.00171 2.65473 R47 2.56352 0.00067 -0.00025 0.00136 0.00111 2.56463 R48 2.64848 0.00002 0.00034 0.00075 0.00114 2.64962 R49 2.56281 0.00085 -0.00016 0.00167 0.00151 2.56432 R50 2.56317 0.00060 -0.00018 0.00127 0.00109 2.56426 R51 2.56432 0.00059 -0.00023 0.00124 0.00101 2.56532 R52 3.93579 -0.00053 0.00134 -0.00197 -0.00064 3.93515 A1 2.11149 -0.00010 0.00030 -0.00049 -0.00017 2.11132 A2 2.09021 0.00032 0.00012 0.00125 0.00136 2.09157 A3 2.08145 -0.00022 -0.00039 -0.00080 -0.00120 2.08025 A4 2.11258 -0.00005 0.00023 -0.00021 0.00003 2.11261 A5 2.09374 0.00004 -0.00045 0.00007 -0.00041 2.09334 A6 2.07672 0.00002 0.00034 0.00012 0.00043 2.07715 A7 2.05994 0.00005 -0.00080 0.00004 -0.00078 2.05916 A8 2.13225 0.00039 0.00249 0.00283 0.00536 2.13760 A9 2.09062 -0.00044 -0.00181 -0.00292 -0.00482 2.08580 A10 2.11147 0.00004 0.00055 0.00005 0.00055 2.11202 A11 2.08144 -0.00022 -0.00003 -0.00081 -0.00084 2.08059 A12 2.09022 0.00018 -0.00038 0.00071 0.00032 2.09055 A13 2.05912 0.00004 -0.00064 0.00024 -0.00042 2.05869 A14 2.09471 -0.00048 -0.00100 -0.00323 -0.00437 2.09034 A15 2.12928 0.00044 0.00162 0.00301 0.00479 2.13408 A16 2.11090 0.00003 0.00051 0.00033 0.00084 2.11174 A17 2.07810 -0.00003 0.00023 -0.00016 0.00006 2.07816 A18 2.09400 0.00000 -0.00074 -0.00021 -0.00096 2.09304 A19 1.76690 -0.00081 -0.00038 0.00323 0.00263 1.76954 A20 1.75438 0.00022 0.00555 -0.00252 0.00280 1.75718 A21 2.05651 0.00035 -0.00071 0.00104 0.00035 2.05686 A22 2.12249 -0.00097 -0.00047 -0.00171 -0.00182 2.12067 A23 2.10334 0.00062 0.00115 0.00078 0.00155 2.10489 A24 2.05634 0.00035 -0.00036 0.00041 0.00005 2.05639 A25 2.12065 0.00011 -0.00068 0.00220 0.00110 2.12174 A26 2.10485 -0.00046 0.00101 -0.00275 -0.00132 2.10353 A27 2.11179 0.00013 0.00025 0.00019 0.00036 2.11216 A28 2.09394 -0.00001 0.00004 0.00007 0.00011 2.09406 A29 2.07745 -0.00012 -0.00026 -0.00023 -0.00047 2.07697 A30 2.11461 -0.00043 0.00051 -0.00109 -0.00057 2.11404 A31 2.09257 0.00017 -0.00051 0.00022 -0.00032 2.09225 A32 2.07599 0.00026 -0.00001 0.00084 0.00080 2.07679 A33 2.11337 -0.00006 0.00005 0.00027 0.00033 2.11370 A34 2.09301 -0.00017 -0.00056 -0.00009 -0.00070 2.09231 A35 2.07676 0.00023 0.00051 -0.00007 0.00039 2.07715 A36 2.11347 -0.00033 0.00025 -0.00073 -0.00056 2.11291 A37 2.09356 0.00020 -0.00014 0.00043 0.00032 2.09388 A38 2.07614 0.00013 -0.00010 0.00033 0.00026 2.07640 A39 2.05428 0.00070 -0.00016 0.00102 0.00084 2.05513 A40 2.08462 0.00034 0.00186 0.00067 0.00268 2.08730 A41 2.14225 -0.00104 -0.00176 -0.00159 -0.00349 2.13875 A42 2.05529 0.00038 -0.00058 0.00121 0.00060 2.05589 A43 2.10332 0.00076 0.00011 -0.00006 -0.00013 2.10319 A44 2.12391 -0.00114 0.00040 -0.00115 -0.00054 2.12337 A45 2.11453 -0.00034 0.00022 -0.00086 -0.00066 2.11387 A46 2.09338 0.00012 -0.00004 0.00016 0.00011 2.09349 A47 2.07523 0.00021 -0.00016 0.00076 0.00059 2.07583 A48 2.11399 -0.00035 -0.00007 -0.00018 -0.00025 2.11374 A49 2.09460 -0.00038 -0.00046 -0.00018 -0.00067 2.09393 A50 2.07458 0.00073 0.00055 0.00040 0.00092 2.07549 A51 2.11581 -0.00055 0.00050 -0.00127 -0.00074 2.11507 A52 2.09119 0.00035 -0.00036 0.00085 0.00047 2.09166 A53 2.07612 0.00019 -0.00015 0.00038 0.00022 2.07634 A54 2.11217 0.00016 0.00008 0.00016 0.00019 2.11236 A55 2.09416 -0.00006 -0.00007 -0.00006 -0.00013 2.09403 A56 2.07686 -0.00010 0.00002 -0.00008 -0.00006 2.07680 A57 1.76487 -0.00155 -0.00191 0.00000 -0.00205 1.76282 A58 1.75708 -0.00046 -0.00213 0.00652 0.00393 1.76101 A59 2.10321 -0.00076 -0.00117 -0.00339 -0.00477 2.09844 A60 2.12028 0.00056 0.00153 0.00284 0.00454 2.12483 A61 2.05928 0.00020 -0.00045 0.00038 -0.00009 2.05919 A62 2.05971 0.00013 -0.00054 0.00026 -0.00029 2.05943 A63 2.12978 0.00041 0.00151 0.00288 0.00450 2.13428 A64 2.09338 -0.00054 -0.00093 -0.00315 -0.00419 2.08919 A65 2.11176 -0.00011 0.00005 -0.00024 -0.00018 2.11157 A66 2.09379 0.00010 -0.00010 0.00023 0.00012 2.09391 A67 2.07750 0.00001 0.00002 0.00003 0.00004 2.07754 A68 2.11256 -0.00014 0.00044 -0.00037 0.00003 2.11258 A69 2.08941 -0.00000 -0.00075 -0.00015 -0.00088 2.08853 A70 2.08119 0.00014 0.00030 0.00052 0.00083 2.08203 A71 2.11068 -0.00004 0.00017 -0.00020 -0.00006 2.11063 A72 2.09058 0.00017 -0.00017 0.00062 0.00044 2.09103 A73 2.08189 -0.00012 0.00007 -0.00043 -0.00036 2.08152 A74 2.11211 -0.00004 0.00044 0.00005 0.00048 2.11259 A75 2.09370 0.00006 -0.00047 0.00007 -0.00040 2.09330 A76 2.07732 -0.00002 0.00006 -0.00010 -0.00004 2.07728 A77 1.75893 -0.00222 0.00193 -0.00535 -0.00345 1.75548 A78 1.75548 -0.00085 0.00088 -0.00230 -0.00159 1.75389 A79 1.75941 0.00006 0.00442 -0.00181 0.00213 1.76155 A80 1.77793 -0.00312 -0.00288 -0.00279 -0.00582 1.77211 D1 0.03164 -0.00012 0.00131 0.00313 0.00445 0.03609 D2 -3.13967 -0.00029 -0.00534 0.00114 -0.00417 3.13935 D3 -3.11878 -0.00005 0.00444 -0.00162 0.00282 -3.11597 D4 -0.00691 -0.00022 -0.00220 -0.00362 -0.00580 -0.01271 D5 -0.00000 -0.00005 -0.00417 -0.00160 -0.00575 -0.00576 D6 3.12989 0.00005 0.00374 -0.00592 -0.00221 3.12768 D7 -3.13281 -0.00012 -0.00730 0.00312 -0.00414 -3.13695 D8 -0.00292 -0.00002 0.00061 -0.00120 -0.00060 -0.00352 D9 0.03040 -0.00015 -0.00533 -0.00368 -0.00898 0.02142 D10 -3.12416 -0.00034 -0.00680 -0.00202 -0.00872 -3.13287 D11 -3.12915 -0.00007 0.00008 -0.00484 -0.00478 -3.13392 D12 -0.00052 -0.00026 -0.00139 -0.00318 -0.00451 -0.00503 D13 0.00125 -0.00001 0.00265 0.00542 0.00810 0.00936 D14 3.12237 0.00019 0.00241 0.00263 0.00499 3.12737 D15 -3.12256 -0.00010 -0.00269 0.00657 0.00394 -3.11861 D16 -0.00144 0.00011 -0.00293 0.00377 0.00083 -0.00060 D17 -0.03225 0.00015 -0.00055 -0.00502 -0.00561 -0.03786 D18 3.13001 -0.00006 -0.00032 -0.00220 -0.00249 3.12752 D19 3.13833 0.00030 0.00589 -0.00317 0.00257 3.14089 D20 0.01739 0.00010 0.00612 -0.00035 0.00569 0.02308 D21 0.95742 0.00039 -0.01183 0.04068 0.02897 0.98639 D22 -2.21440 0.00022 -0.01858 0.03870 0.02029 -2.19411 D23 -0.03100 0.00019 0.00607 0.00180 0.00783 -0.02317 D24 3.12383 0.00039 0.00759 0.00015 0.00763 3.13146 D25 3.12235 0.00009 -0.00188 0.00615 0.00428 3.12663 D26 -0.00601 0.00029 -0.00037 0.00451 0.00408 -0.00193 D27 2.08788 -0.00031 0.03066 -0.00556 0.02519 2.11307 D28 -1.06721 -0.00051 0.02911 -0.00386 0.02543 -1.04179 D29 1.73123 -0.00069 -0.00019 -0.04633 -0.04665 1.68458 D30 -1.37369 -0.00131 0.00452 -0.05199 -0.04684 -1.42053 D31 -0.00368 0.00007 -0.00591 0.00781 0.00190 -0.00178 D32 3.14112 -0.00010 0.00067 -0.00348 -0.00280 3.13831 D33 -3.10122 -0.00008 -0.00506 0.00479 -0.00025 -3.10148 D34 0.04357 -0.00025 0.00153 -0.00650 -0.00496 0.03861 D35 0.02188 -0.00009 0.00527 -0.00861 -0.00333 0.01855 D36 -3.12663 -0.00017 0.00144 -0.01344 -0.01200 -3.13863 D37 3.11993 0.00002 0.00438 -0.00569 -0.00128 3.11864 D38 -0.02858 -0.00006 0.00055 -0.01052 -0.00996 -0.03853 D39 -1.63123 0.00007 -0.00784 -0.01622 -0.02415 -1.65538 D40 1.55558 -0.00008 -0.00692 -0.01932 -0.02633 1.52925 D41 0.01203 -0.00001 0.00143 0.00907 0.01051 0.02253 D42 -3.14059 0.00015 -0.00647 0.02092 0.01445 -3.12614 D43 3.09814 -0.00002 0.00089 0.00611 0.00701 3.10515 D44 -0.05448 0.00014 -0.00701 0.01795 0.01095 -0.04353 D45 0.00615 -0.00001 -0.00209 -0.00985 -0.01192 -0.00576 D46 3.14120 -0.00005 -0.00004 -0.00560 -0.00565 3.13555 D47 -3.08049 -0.00002 -0.00150 -0.00707 -0.00853 -3.08902 D48 0.05456 -0.00006 0.00054 -0.00283 -0.00227 0.05229 D49 1.33555 -0.00077 -0.02166 -0.00864 -0.03040 1.30515 D50 -1.86305 -0.00075 -0.02225 -0.01158 -0.03395 -1.89699 D51 -0.01039 -0.00003 0.00446 0.00143 0.00588 -0.00451 D52 3.13768 0.00001 0.00243 -0.00277 -0.00032 3.13736 D53 3.12803 0.00014 -0.00207 0.01262 0.01054 3.13857 D54 -0.00708 0.00018 -0.00410 0.00842 0.00434 -0.00275 D55 -0.02664 0.00006 -0.00313 0.00015 -0.00300 -0.02964 D56 3.12588 -0.00009 0.00469 -0.01158 -0.00690 3.11898 D57 3.12180 0.00014 0.00066 0.00494 0.00560 3.12741 D58 -0.00886 -0.00001 0.00848 -0.00679 0.00170 -0.00716 D59 -0.00539 0.00005 0.00062 0.00959 0.01019 0.00480 D60 -3.13694 -0.00004 -0.00059 0.00172 0.00114 -3.13580 D61 3.06957 0.00016 -0.00057 0.01121 0.01061 3.08017 D62 -0.06198 0.00007 -0.00177 0.00333 0.00156 -0.06043 D63 -0.01307 0.00003 -0.00041 -0.00771 -0.00813 -0.02120 D64 3.13498 -0.00000 0.00785 -0.01619 -0.00834 3.12664 D65 -3.08566 -0.00014 0.00067 -0.00948 -0.00882 -3.09449 D66 0.06238 -0.00017 0.00893 -0.01796 -0.00903 0.05335 D67 2.09383 0.00025 0.00479 -0.03380 -0.02886 2.06497 D68 -1.11791 0.00043 0.00361 -0.03200 -0.02823 -1.14615 D69 -0.02063 0.00012 -0.00697 0.00790 0.00090 -0.01972 D70 3.13254 0.00009 -0.00588 0.01135 0.00548 3.13802 D71 -3.12369 0.00017 -0.00488 0.00787 0.00294 -3.12074 D72 0.02948 0.00014 -0.00379 0.01133 0.00752 0.03700 D73 0.00215 -0.00004 0.00716 -0.00599 0.00116 0.00330 D74 -3.14152 0.00011 0.00122 0.00350 0.00471 -3.13681 D75 3.10472 -0.00004 0.00504 -0.00594 -0.00090 3.10383 D76 -0.03894 0.00011 -0.00091 0.00355 0.00266 -0.03629 D77 -1.58963 -0.00024 -0.01090 0.01390 0.00317 -1.58646 D78 1.59204 -0.00023 -0.00870 0.01382 0.00526 1.59730 D79 0.01093 -0.00004 -0.00412 -0.00280 -0.00689 0.00404 D80 -3.12861 -0.00019 0.00177 -0.01220 -0.01041 -3.13902 D81 -3.14060 0.00005 -0.00292 0.00499 0.00207 -3.13853 D82 0.00304 -0.00010 0.00296 -0.00441 -0.00145 0.00159 D83 0.02670 -0.00012 0.00372 -0.00105 0.00270 0.02939 D84 -3.12637 -0.00009 0.00263 -0.00447 -0.00184 -3.12821 D85 -3.12128 -0.00010 -0.00444 0.00733 0.00290 -3.11838 D86 0.00884 -0.00007 -0.00553 0.00391 -0.00164 0.00720 D87 -1.66288 0.00093 -0.01488 0.03084 0.01681 -1.64607 D88 2.02999 0.00035 0.04886 0.04087 0.08973 2.11971 D89 -1.14306 0.00033 0.04494 0.03430 0.07938 -1.06369 D90 3.12651 0.00009 -0.00371 0.00549 0.00200 3.12851 D91 -0.03281 0.00023 -0.00666 0.00715 0.00063 -0.03218 D92 0.01530 0.00010 0.00006 0.01178 0.01188 0.02718 D93 3.13916 0.00024 -0.00290 0.01344 0.01051 -3.13352 D94 -3.12460 -0.00004 0.00238 -0.00164 0.00057 -3.12403 D95 0.02552 -0.00006 0.00368 -0.00092 0.00268 0.02821 D96 -0.01370 -0.00007 -0.00146 -0.00812 -0.00964 -0.02334 D97 3.13642 -0.00010 -0.00016 -0.00739 -0.00753 3.12890 D98 0.02056 -0.00002 -0.00587 0.00140 -0.00442 0.01614 D99 -3.12978 0.00003 -0.00021 0.00008 -0.00015 -3.12992 D100 3.13542 -0.00018 -0.00455 0.00072 -0.00367 3.13175 D101 -0.01492 -0.00013 0.00110 -0.00061 0.00060 -0.01432 D102 -0.01897 0.00005 0.00447 0.00226 0.00666 -0.01231 D103 3.13448 -0.00002 0.00205 -0.00012 0.00196 3.13644 D104 -3.13441 0.00019 0.00314 0.00284 0.00580 -3.12861 D105 0.01904 0.00012 0.00073 0.00046 0.00110 0.02014 D106 1.06657 0.00027 -0.02492 -0.01144 -0.03634 1.03023 D107 -2.10226 0.00012 -0.02357 -0.01209 -0.03552 -2.13778 D108 0.00109 -0.00008 -0.00162 -0.00908 -0.01069 -0.00960 D109 3.13093 -0.00002 0.00076 -0.00672 -0.00603 3.12490 D110 -3.12293 -0.00023 0.00130 -0.01073 -0.00933 -3.13227 D111 0.00691 -0.00017 0.00368 -0.00837 -0.00468 0.00224 D112 -0.00433 0.00004 0.00447 0.00161 0.00610 0.00177 D113 -3.13722 -0.00001 -0.00116 0.00292 0.00185 -3.13537 D114 3.12877 0.00006 0.00317 0.00088 0.00399 3.13276 D115 -0.00412 0.00001 -0.00246 0.00219 -0.00026 -0.00439 D116 1.40298 0.00134 -0.01021 0.03323 0.02263 1.42561 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.262393 0.001800 NO RMS Displacement 0.076978 0.001200 NO Predicted change in Energy=-1.740067D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 18:59:15 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310827 -0.536658 -4.429441 2 6 0 0.387361 1.568640 -3.807456 3 6 0 -1.841930 0.584963 -3.784090 4 6 0 0.054357 -0.611426 -4.739705 5 6 0 0.924606 0.435908 -4.419434 6 6 0 -0.980554 1.644871 -3.498343 7 16 0 -3.568207 0.723512 -3.374434 8 16 0 2.665284 0.370196 -4.783874 9 6 0 3.389684 -0.616914 -2.068676 10 6 0 3.648563 0.414180 0.571907 11 6 0 4.625163 -0.183165 -1.583293 12 6 0 2.286489 -0.532745 -1.214476 13 6 0 2.410530 -0.009023 0.079678 14 6 0 4.753412 0.323753 -0.277823 15 6 0 -3.684413 -0.334318 -0.572532 16 6 0 -3.437519 0.554263 2.121771 17 6 0 -4.761496 -0.410612 0.314427 18 6 0 -2.479673 0.185095 -0.090226 19 6 0 -2.363750 0.638142 1.231181 20 6 0 -4.639082 0.025807 1.645147 21 16 0 3.811125 1.132116 2.193941 22 16 0 3.629332 -0.557931 3.396602 23 6 0 1.888959 -0.521629 3.767150 24 6 0 -0.886245 -0.516428 4.381984 25 6 0 1.075307 -1.601972 3.425126 26 6 0 1.303358 0.551947 4.446053 27 6 0 -0.065681 0.555739 4.748786 28 6 0 -0.297325 -1.596714 3.724102 29 16 0 3.223514 -1.316903 -3.697885 30 16 0 -3.280213 1.164275 3.787246 31 16 0 -2.624854 -0.555928 4.760776 32 16 0 -3.855229 -0.984801 -2.221383 33 9 0 2.066362 1.613992 4.808377 34 9 0 -0.597534 1.619364 5.402350 35 9 0 5.974355 0.728848 0.152686 36 9 0 -1.177961 1.148814 1.649216 37 9 0 -1.399537 0.263591 -0.907959 38 9 0 -1.457560 2.759218 -2.887883 39 9 0 1.193793 2.612522 -3.487335 40 9 0 -5.949800 -0.913703 -0.104765 41 9 0 -5.711339 -0.070865 2.469912 42 9 0 -1.055642 -2.660669 3.355602 43 9 0 1.603554 -2.669243 2.774182 44 9 0 1.306054 0.077196 0.863459 45 9 0 1.066782 -0.946086 -1.642708 46 9 0 5.725026 -0.249006 -2.374130 47 9 0 -2.121030 -1.576857 -4.752243 48 9 0 0.534431 -1.723355 -5.351567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775425 0.000000 3 C 1.398780 2.436781 0.000000 4 C 1.401992 2.394298 2.437304 0.000000 5 C 2.437857 1.395073 2.842464 1.398862 0.000000 6 C 2.394805 1.404476 1.395358 2.775409 2.437136 7 S 2.792281 4.067956 1.779619 4.094996 4.621699 8 S 4.093588 2.752924 4.621761 2.789708 1.779633 9 C 5.260652 4.100482 5.635330 4.273036 3.565265 10 C 7.107259 5.580953 7.010663 6.494875 5.686290 11 C 6.592533 5.096537 6.874359 5.571230 4.703304 12 C 4.824594 3.840060 4.989593 4.173230 3.614523 13 C 5.870184 4.657473 5.776240 5.398231 4.758986 14 C 7.399408 5.750693 7.474001 6.547066 5.641390 15 C 4.533278 5.537628 3.814961 5.605401 6.052682 16 C 6.973616 7.128422 6.117683 7.786648 7.863174 17 C 5.867478 6.886079 5.129608 6.984055 7.446999 18 C 4.551474 4.894066 3.769780 5.354755 5.513081 19 C 5.876346 5.815695 5.042625 6.562022 6.540920 20 C 6.949408 7.574717 6.132970 7.949891 8.240263 21 S 8.537470 6.923112 8.245803 8.076428 7.249374 22 S 9.254868 8.181145 9.099629 8.887226 8.330287 23 C 8.799032 7.999917 8.495016 8.702896 8.298615 24 C 8.821672 8.546141 8.295250 9.170549 9.036099 25 C 8.277847 7.926935 8.078722 8.287822 8.106343 26 C 9.316299 8.366190 8.810742 9.342996 8.874332 27 C 9.326498 8.627891 8.715841 9.560760 9.222325 28 C 8.284393 8.198331 7.969847 8.528217 8.481854 29 S 4.658777 4.047484 5.411400 3.409786 2.979590 30 S 8.618910 8.443585 7.728479 9.326380 9.249899 31 S 9.283703 9.327477 8.656173 9.871190 9.892354 32 S 3.398579 5.199544 2.993257 4.665428 5.449465 33 F 10.068167 8.778023 9.495480 10.008322 9.372512 34 F 10.090656 9.262458 9.327871 10.404934 10.009241 35 F 8.698924 6.899456 8.752898 7.796038 6.818362 36 F 6.309402 5.692255 5.502690 6.740576 6.462008 37 F 3.612355 3.647361 2.927648 4.190673 4.214474 38 F 3.641529 2.380509 2.382920 4.132357 3.663077 39 F 4.132557 1.357388 3.662605 3.641509 2.383048 40 F 6.353350 7.748003 5.714720 7.591043 8.227714 41 F 8.196496 8.904351 7.383426 9.247380 9.578918 42 F 8.073626 8.442672 7.882105 8.424102 8.600079 43 F 8.058147 7.921915 8.091487 7.943118 7.864544 44 F 5.936301 4.988572 5.636253 5.782421 5.308779 45 F 3.685992 3.386974 3.923039 3.275422 3.104888 46 F 7.335548 5.817983 7.742242 6.154980 5.262738 47 F 1.357440 4.132650 2.385097 2.380026 3.665772 48 F 2.379820 3.639113 3.665026 1.356921 2.384015 6 7 8 9 10 6 C 0.000000 7 S 2.749582 0.000000 8 S 4.070567 6.400606 0.000000 9 C 5.124315 7.205137 2.978497 0.000000 10 C 6.285718 8.231103 5.445471 2.846550 0.000000 11 C 6.199450 8.435730 3.793554 1.396475 2.440380 12 C 4.542206 6.365616 3.701269 1.397777 2.437842 13 C 5.199716 6.943543 4.884961 2.437970 1.397896 14 C 6.707866 8.888090 4.966582 2.439624 1.396750 15 C 4.448417 2.997193 7.651823 7.236101 7.459391 16 C 6.229911 5.500363 9.217701 8.095814 7.254947 17 C 5.749587 4.039538 9.042090 8.494909 8.454329 18 C 3.999195 3.501545 6.966718 6.245545 6.168158 19 C 5.029426 4.761269 7.844990 6.750276 6.052496 20 C 6.516263 5.179745 9.736769 8.869422 8.365867 21 S 7.458230 9.253556 7.112199 4.626729 1.781251 22 S 8.581588 9.964617 8.289209 5.470847 2.987352 23 C 8.106492 9.073767 8.632383 6.026451 3.765836 24 C 8.171883 8.300144 9.869773 7.739812 5.995599 25 C 7.918521 8.555940 8.590993 6.042230 4.339052 26 C 8.338115 9.215291 9.331635 6.939789 4.530780 27 C 8.368891 8.847741 9.917872 7.732558 5.591240 28 C 7.945966 8.152995 9.221249 6.936160 5.435997 29 S 5.146465 7.098970 2.082617 1.780989 4.626926 30 S 7.655013 7.181008 10.461529 9.052734 7.675219 31 S 8.704038 8.289060 10.951877 9.100538 7.605491 32 S 4.099946 2.080924 7.135788 7.255855 8.128131 33 F 8.847951 9.974954 9.691079 7.349964 4.678738 34 F 8.908967 9.309102 10.768730 8.758714 6.543316 35 F 7.908215 10.173549 5.953840 3.664157 2.384129 36 F 5.175172 5.579535 7.534018 6.148488 4.999562 37 F 2.965396 3.316346 5.617548 5.005916 5.262698 38 F 1.357191 2.972483 5.128357 5.963652 6.598624 39 F 2.379970 5.124232 2.978980 4.154972 5.228389 40 F 6.538813 4.363851 9.887473 9.548350 9.713378 41 F 7.806673 6.275383 11.089624 10.184575 9.562711 42 F 8.094435 7.940973 9.448942 7.304837 6.271619 43 F 8.039512 8.721432 8.215209 5.554780 4.305760 44 F 5.168316 6.491215 5.815988 3.663429 2.384514 45 F 3.787878 5.222025 3.762277 2.384466 3.663392 46 F 7.058004 9.397370 3.943640 2.383795 3.664784 47 F 3.640396 3.047028 5.167283 6.204112 8.099322 48 F 4.132138 5.169899 3.040685 4.489327 7.025270 11 12 13 14 15 11 C 0.000000 12 C 2.393246 0.000000 13 C 2.774959 1.401608 0.000000 14 C 1.406295 2.774278 2.393250 0.000000 15 C 8.372188 6.008589 6.138365 8.468578 0.000000 16 C 8.903827 6.713896 6.219897 8.538299 2.847771 17 C 9.579271 7.212944 7.187096 9.561566 1.397364 18 C 7.269357 4.949296 4.897003 7.236846 1.397786 19 C 7.578965 5.383023 4.953639 7.282166 2.437869 20 C 9.812885 7.513518 7.221422 9.591951 2.441143 21 S 4.081681 4.088225 2.781002 2.766039 8.123231 22 S 5.092296 4.802697 3.576137 3.942375 8.324355 23 C 6.019020 4.997474 3.759288 5.028078 7.066144 24 C 8.128420 6.433263 5.443898 7.363793 5.692990 25 C 6.300695 4.912852 3.938569 5.563156 6.343748 26 C 6.922990 5.846767 4.539355 5.854054 7.130884 27 C 7.914873 6.502153 5.315181 6.967372 6.496448 28 C 7.375463 5.674299 4.809893 6.724102 5.614896 29 S 2.778755 2.767714 4.079397 4.090131 7.645440 30 S 9.651594 7.673674 6.892550 9.042699 4.627831 31 S 9.641001 7.734692 6.896874 8.977758 5.442053 32 S 8.542062 6.240106 6.745870 8.921796 1.780735 33 F 7.115524 6.397788 5.011309 5.895285 8.113045 34 F 8.906451 7.532034 6.327000 7.910474 7.003207 35 F 2.380276 4.130509 3.640142 1.356518 9.744130 36 F 6.774920 4.799041 4.084276 6.290898 3.663079 37 F 6.078871 3.783503 3.945423 6.185425 2.385511 38 F 6.881794 5.258823 5.606398 7.163804 4.459786 39 F 4.818250 4.031449 4.590919 5.311339 6.401316 40 F 10.702783 8.319438 8.411158 10.775899 2.384632 41 F 11.103348 8.817783 8.466510 10.826670 3.665283 42 F 7.924787 6.048430 5.456854 7.473531 5.268071 43 F 5.856474 4.576069 3.871476 5.309837 6.679443 44 F 4.131690 2.377203 1.357060 3.639724 5.209239 45 F 3.639733 1.357174 2.377049 4.131180 4.908502 46 F 1.356266 3.639895 4.130938 2.380459 9.580739 47 F 7.582595 5.747365 6.807394 8.419663 4.632284 48 F 5.771149 4.647880 5.996425 6.908932 6.524358 16 17 18 19 20 16 C 0.000000 17 C 2.439343 0.000000 18 C 2.438583 2.392766 0.000000 19 C 1.397557 2.772996 1.401715 0.000000 20 C 1.396492 1.405796 2.774876 2.392374 0.000000 21 S 7.271999 8.910803 6.759320 6.268972 8.539970 22 S 7.266537 8.940218 7.073189 6.483570 8.472013 23 C 5.677692 7.494143 5.870584 5.085444 6.886065 24 C 3.572666 5.619056 4.799147 3.666554 4.676332 25 C 5.168528 6.720421 5.309349 4.653882 6.202598 26 C 5.279982 7.401304 5.918085 4.877552 6.590484 27 C 4.274400 6.530547 5.420403 4.202554 5.552422 28 C 4.129768 5.741214 4.742002 3.934380 5.079909 29 S 9.040964 8.982227 6.913576 7.702948 9.600587 30 S 1.780637 4.090836 4.078536 2.765898 2.780508 31 S 2.976121 4.935218 4.909421 3.735240 3.755353 32 S 4.626682 2.753424 2.793320 4.096174 4.072567 33 F 6.215592 8.421060 6.834068 5.777068 7.582304 34 F 4.467903 6.880868 5.980633 4.634757 5.743702 35 F 9.617232 10.797363 8.474979 8.408055 10.740891 36 F 2.383779 4.129794 2.376735 1.357069 3.638752 37 F 3.662940 3.640267 1.357034 2.376113 4.131530 38 F 5.820541 5.587361 3.936713 4.720893 6.175919 39 F 7.559601 7.684934 5.561215 6.230465 8.188767 40 F 3.663870 1.356793 3.639965 4.129494 2.379675 41 F 2.383745 2.379862 4.130798 3.639161 1.356215 42 F 4.187060 5.295740 4.690412 4.135997 4.794148 43 F 6.019058 7.187884 5.746723 5.390654 6.892642 44 F 4.930764 6.111838 3.905494 3.730596 5.996525 45 F 6.058967 6.171381 4.033251 4.747375 6.656684 46 F 10.237705 10.826892 8.527704 8.900202 11.119570 47 F 7.316208 5.831238 4.996749 6.384865 7.059442 48 F 8.764401 7.865980 6.356785 7.570251 8.875743 21 22 23 24 25 21 S 0.000000 22 S 2.082235 0.000000 23 C 2.984055 1.779753 0.000000 24 C 5.437878 4.622027 2.842500 0.000000 25 C 4.059034 2.759326 1.395045 2.437554 0.000000 26 C 3.420161 2.782684 1.398715 2.437189 2.394507 27 C 4.678575 4.089228 2.438227 1.399075 2.776625 28 C 5.164036 4.074919 2.436699 1.395226 1.404825 29 S 6.407542 7.146501 7.624975 9.100284 7.445358 30 S 7.268200 7.131649 5.437188 2.984888 5.172408 31 S 7.131617 6.401236 4.622010 1.779833 4.070548 32 S 9.096670 9.368171 8.311001 7.255253 7.521579 33 F 3.179886 3.025431 2.382542 3.665840 3.638406 34 F 5.474264 5.160430 3.666112 2.384556 4.133378 35 F 3.001485 4.204512 5.596294 8.155091 6.335792 36 F 5.018763 5.392254 4.084363 3.213433 3.974657 37 F 6.125938 6.670357 5.769525 5.371722 5.327364 38 F 7.498763 8.739262 8.139571 7.994200 8.080191 39 F 6.427980 7.960667 7.933077 8.720268 8.096797 40 F 10.234504 10.205190 8.751661 6.777044 7.892146 41 F 9.602116 9.399155 7.723376 5.209230 7.022484 42 F 6.278543 5.135384 3.662723 2.383260 2.380466 43 F 4.434002 2.991457 2.383209 3.663160 1.357144 44 F 3.026288 3.495400 3.021554 4.187910 3.071643 45 F 5.154631 5.666743 5.488415 6.347901 5.110108 46 F 5.141769 6.147252 7.246036 9.456505 7.555248 47 F 9.527774 10.025395 9.474892 9.278110 8.779896 48 F 8.707763 9.352384 9.296767 9.910450 8.794181 26 27 28 29 30 26 C 0.000000 27 C 1.402116 0.000000 28 C 2.774913 2.395139 0.000000 29 S 8.573408 9.255909 8.219519 0.000000 30 S 4.670985 3.409998 4.065054 10.221639 0.000000 31 S 4.093567 2.790218 2.752330 10.311714 2.082391 32 S 8.568974 8.081905 6.955710 7.238712 6.407245 33 F 1.356980 2.380978 4.131744 9.071143 5.461760 34 F 2.380604 1.356949 3.640028 10.297395 3.164243 35 F 6.346850 7.591847 7.582693 5.155495 9.952219 36 F 3.786224 3.346078 3.552266 7.351479 2.998479 37 F 6.004518 5.819217 5.111907 5.626211 5.137424 38 F 8.141335 8.069161 8.002414 6.259658 7.100934 39 F 8.197355 8.581977 8.482095 4.427694 8.662199 40 F 8.687138 7.767822 6.861282 9.860160 5.156785 41 F 7.314301 6.120404 5.763050 10.928217 3.028417 42 F 4.132174 3.642289 1.357511 8.358742 4.445810 43 F 3.641611 4.133511 2.380338 6.807404 6.290735 44 F 3.613914 4.148063 3.681858 5.140625 5.546542 45 F 6.274798 6.662518 5.575550 3.002124 7.268728 46 F 8.167469 9.214978 8.676028 3.024946 11.002465 47 F 10.043251 9.951984 8.670336 5.453751 9.043251 48 F 10.087696 10.371670 9.114583 3.182928 10.315417 31 32 33 34 35 31 S 0.000000 32 S 7.102696 0.000000 33 F 5.168978 9.551779 0.000000 34 F 3.041964 8.689968 2.729317 0.000000 35 F 9.840302 10.256389 6.142585 8.458233 0.000000 36 F 3.831638 5.167360 4.552177 3.826790 7.319263 37 F 5.857266 3.051882 6.820010 6.503947 7.464297 38 F 8.417527 4.495633 8.541779 8.412305 8.282562 39 F 9.625616 6.327401 8.401028 9.122594 6.296964 40 F 5.903960 2.978649 9.735864 8.086501 12.039507 41 F 3.874239 5.127248 8.294563 6.132460 11.940039 42 F 2.977730 6.461345 5.489098 4.766312 8.436134 43 F 5.127581 7.588895 4.764267 5.490374 6.125615 44 F 5.571532 6.105975 4.301417 5.157854 4.766853 45 F 7.401690 4.956062 7.012108 7.680126 5.487543 46 F 10.987337 9.609683 8.273148 10.195057 2.720875 47 F 9.580901 3.124617 10.914267 10.754191 9.742170 48 F 10.658492 5.441749 10.803201 11.318209 8.118059 36 37 38 39 40 36 F 0.000000 37 F 2.715117 0.000000 38 F 4.822536 3.186161 0.000000 39 F 5.843956 4.346956 2.722230 0.000000 40 F 5.486426 4.768231 6.435551 8.654881 0.000000 41 F 4.765781 5.487577 7.403376 9.506325 2.719596 42 F 4.175988 5.181458 8.277549 8.927054 6.243301 43 F 4.855918 5.583747 8.420071 8.201923 8.271844 44 F 2.817111 3.239273 5.376186 5.036853 7.386931 45 F 4.501583 2.843573 4.653176 4.010296 7.183226 46 F 8.111254 7.291900 7.804031 5.473540 11.911901 47 F 7.021207 4.322768 4.766296 5.489895 6.057913 48 F 7.758390 5.237733 5.489192 4.765496 8.380318 41 42 43 44 45 41 F 0.000000 42 F 5.400652 0.000000 43 F 7.768642 2.722030 0.000000 44 F 7.200446 4.391389 3.358913 0.000000 45 F 7.976376 5.694522 4.771406 2.717578 0.000000 46 F 12.421228 9.199098 7.024898 5.487777 4.766564 47 F 8.204746 8.249052 8.468348 6.783576 4.497691 48 F 10.144748 8.900656 8.250184 6.516436 3.826640 46 47 48 46 F 0.000000 47 F 8.305372 0.000000 48 F 6.162882 2.726193 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.83D-02 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 6 0 3.496031 3.025980 -0.507764 2 6 0 3.626574 1.206820 1.584270 3 6 0 2.687161 3.235160 0.614091 4 6 0 4.342039 1.910998 -0.589416 5 6 0 4.407596 0.978360 0.451114 6 6 0 2.780485 2.324753 1.667407 7 16 0 1.601525 4.637579 0.761264 8 16 0 5.457863 -0.456374 0.376480 9 6 0 3.285080 -2.229077 -0.627504 10 6 0 0.984811 -3.561980 0.389836 11 6 0 3.351953 -3.557953 -0.203524 12 6 0 2.051669 -1.577220 -0.540549 13 6 0 0.923102 -2.228032 -0.023551 14 6 0 2.214843 -4.217142 0.296592 15 6 0 -0.996943 3.595338 -0.308718 16 6 0 -3.350853 2.252250 0.565939 17 6 0 -2.249152 4.211090 -0.382530 18 6 0 -0.940093 2.295093 0.201124 19 6 0 -2.096716 1.640960 0.647373 20 6 0 -3.411552 3.547324 0.047009 21 16 0 -0.426860 -4.384598 1.099299 22 16 0 -1.594553 -4.702597 -0.595125 23 6 0 -2.650209 -3.270441 -0.549930 24 6 0 -4.355296 -0.996214 -0.530656 25 6 0 -2.672545 -2.380137 -1.623712 26 6 0 -3.512046 -3.025104 0.524058 27 6 0 -4.352666 -1.902975 0.534795 28 6 0 -3.511226 -1.253196 -1.611471 29 16 0 4.701768 -1.400345 -1.318965 30 16 0 -4.804082 1.417301 1.167313 31 16 0 -5.417607 0.431499 -0.561310 32 16 0 0.435637 4.436036 -0.950556 33 9 0 -3.529069 -3.877513 1.579759 34 9 0 -5.169229 -1.696070 1.598622 35 9 0 2.325752 -5.509925 0.692259 36 9 0 -1.989127 0.384558 1.148886 37 9 0 0.250312 1.647985 0.276802 38 9 0 2.025730 2.499105 2.781818 39 9 0 3.665943 0.332399 2.621738 40 9 0 -2.356739 5.470202 -0.876442 41 9 0 -4.605082 4.184490 -0.046925 42 9 0 -3.486641 -0.402495 -2.669081 43 9 0 -1.859850 -2.584812 -2.691174 44 9 0 -0.246694 -1.545970 0.065786 45 9 0 1.939210 -0.286440 -0.944480 46 9 0 4.526239 -4.233053 -0.272423 47 9 0 3.457542 3.904914 -1.541513 48 9 0 5.099333 1.734412 -1.701422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0565573 0.0475416 0.0294568 Leave Link 202 at Mon Sep 24 18:59:16 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9045.4404036616 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 18:59:16 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 18:59:16 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 18:59:16 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 0.002375 -0.001334 0.005687 Ang= 0.72 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56158150263 Leave Link 401 at Mon Sep 24 18:59:31 2018, MaxMem= 262144000 cpu: 14.8 elap: 14.9 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.74410309277 DIIS: error= 4.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.74410309277 IErMin= 1 ErrMin= 4.18D-03 ErrMax= 4.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-03 BMatP= 9.72D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.652 Goal= None Shift= 0.000 GapD= 0.652 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.48D-04 MaxDP=1.61D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 6.48D-04 CP: 1.00D+00 E= -5611.76617256135 Delta-E= -0.022069468576 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76617256135 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 9.72D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.444D+00 0.144D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.438D+00 0.144D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.37D-04 MaxDP=8.43D-03 DE=-2.21D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 9.23D-05 CP: 1.00D+00 1.50D+00 E= -5611.76947187533 Delta-E= -0.003299313976 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76947187533 IErMin= 3 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.113D+00-0.438D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.113D+00-0.437D+00 0.132D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=1.77D-03 DE=-3.30D-03 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 1.55D+00 1.51D+00 E= -5611.76958307977 Delta-E= -0.000111204447 Rises=F Damp=F DIIS: error= 8.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76958307977 IErMin= 4 ErrMin= 8.71D-05 ErrMax= 8.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01-0.132D+00 0.424D-01 0.105D+01 Coeff: 0.397D-01-0.132D+00 0.424D-01 0.105D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=6.92D-04 DE=-1.11D-04 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: RMSU= 9.63D-06 CP: 1.00D+00 1.56D+00 1.69D+00 1.11D+00 E= -5611.76959333237 Delta-E= -0.000010252594 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76959333237 IErMin= 5 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.413D-01-0.165D+00 0.113D+00 0.102D+01 Coeff: -0.100D-01 0.413D-01-0.165D+00 0.113D+00 0.102D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=2.33D-04 DE=-1.03D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -5611.76960259018 Delta-E= -0.000009257810 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76960259018 IErMin= 1 ErrMin= 8.50D-06 ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=2.33D-04 DE=-9.26D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 E= -5611.76960269656 Delta-E= -0.000000106387 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76960269656 IErMin= 2 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D+00 0.839D+00 Coeff: 0.161D+00 0.839D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=2.40D-05 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.12D+00 E= -5611.76960272099 Delta-E= -0.000000024429 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76960272099 IErMin= 3 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D+00 0.564D-02 0.122D+01 Coeff: -0.228D+00 0.564D-02 0.122D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=3.15D-05 DE=-2.44D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.46D+00 1.36D+00 E= -5611.76960273201 Delta-E= -0.000000011018 Rises=F Damp=F DIIS: error= 9.00D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76960273201 IErMin= 4 ErrMin= 9.00D-07 ErrMax= 9.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 2.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-01-0.117D+00-0.267D+00 0.135D+01 Coeff: 0.367D-01-0.117D+00-0.267D+00 0.135D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.19D-05 DE=-1.10D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.12D-08 CP: 1.00D+00 1.55D+00 1.59D+00 1.49D+00 E= -5611.76960273323 Delta-E= -0.000000001215 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76960273323 IErMin= 5 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.591D-02-0.953D-01 0.234D-01 0.106D+01 Coeff: 0.191D-01-0.591D-02-0.953D-01 0.234D-01 0.106D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=1.77D-06 DE=-1.22D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.56D+00 1.62D+00 1.64D+00 1.27D+00 E= -5611.76960273333 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76960273333 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-02 0.202D-01 0.648D-01-0.256D+00-0.113D+00 0.129D+01 Coeff: -0.895D-02 0.202D-01 0.648D-01-0.256D+00-0.113D+00 0.129D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=9.90D-07 DE=-1.07D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 9.41D-09 CP: 1.00D+00 1.57D+00 1.63D+00 1.69D+00 1.56D+00 CP: 1.45D+00 E= -5611.76960273338 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76960273338 IErMin= 7 ErrMin= 4.53D-08 ErrMax= 4.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 4.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03-0.231D-02 0.318D-02 0.223D-01-0.807D-01-0.135D+00 Coeff-Com: 0.119D+01 Coeff: -0.778D-03-0.231D-02 0.318D-02 0.223D-01-0.807D-01-0.135D+00 Coeff: 0.119D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=2.73D-07 DE=-4.91D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76960273 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0118 KE= 5.546194717475D+03 PE=-3.141600016653D+04 EE= 1.121259544266D+04 Leave Link 502 at Mon Sep 24 19:00:12 2018, MaxMem= 262144000 cpu: 40.0 elap: 41.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:00:12 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:00:13 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:00:42 2018, MaxMem= 262144000 cpu: 29.3 elap: 29.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.04720765D-02 1.46551788D-02 6.55425146D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271268 -0.000135132 0.000224631 2 6 -0.000677686 0.000527093 -0.000272115 3 6 0.000239585 0.000291836 -0.000713918 4 6 -0.000445958 0.000446935 -0.000509823 5 6 -0.000017818 -0.000747264 0.000728733 6 6 0.000784326 -0.000257488 0.000684820 7 16 -0.000282361 -0.000155074 -0.000116583 8 16 -0.000094057 -0.000218702 0.000052775 9 6 0.000110562 0.000060654 0.000289989 10 6 -0.000356843 0.000362069 -0.000530187 11 6 -0.000126318 0.000377702 0.000190574 12 6 -0.000312817 0.001046089 0.000559030 13 6 -0.000029249 -0.000783151 -0.000558466 14 6 0.000163899 -0.000829925 -0.000003567 15 6 -0.000418466 -0.000552066 0.000917726 16 6 -0.000065912 0.000113265 -0.000479390 17 6 -0.000103915 0.000981486 0.000234957 18 6 0.000034714 0.000697039 0.000349693 19 6 0.000324084 -0.000731550 -0.000362495 20 6 0.000118725 -0.000397667 -0.000248335 21 16 0.000514236 -0.000113747 0.000199471 22 16 -0.000276956 0.000100364 -0.000698532 23 6 -0.000072983 -0.000017936 0.000913468 24 6 -0.000219005 0.000716578 -0.000540657 25 6 -0.000415518 0.000184202 -0.000639387 26 6 -0.001111202 0.000298304 -0.000350529 27 6 0.000867418 -0.000384034 0.000302401 28 6 0.000565952 -0.000262279 0.000410657 29 16 0.000204883 0.000190108 -0.000204521 30 16 -0.000054347 -0.000301874 0.000169707 31 16 0.000008227 0.000189849 -0.000302364 32 16 0.000518223 -0.000016067 -0.000410083 33 9 -0.000105588 0.000115702 0.000226244 34 9 0.000177327 -0.000002520 0.000012453 35 9 -0.000035576 0.000043373 -0.000132488 36 9 -0.000065889 0.000041212 -0.000022507 37 9 -0.000018611 -0.000029145 -0.000037576 38 9 0.000133773 -0.000017244 -0.000056518 39 9 -0.000029313 0.000083542 0.000053555 40 9 0.000086912 -0.000100219 0.000088826 41 9 0.000025771 -0.000074063 -0.000005722 42 9 0.000118447 -0.000012207 -0.000051124 43 9 0.000012998 -0.000153299 0.000000019 44 9 -0.000006884 -0.000204053 0.000203270 45 9 0.000108421 -0.000300972 0.000140293 46 9 -0.000005468 0.000036011 0.000051248 47 9 0.000092834 -0.000010559 0.000260012 48 9 -0.000133847 -0.000095174 -0.000017665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111202 RMS 0.000376696 Leave Link 716 at Mon Sep 24 19:00:42 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071980 RMS 0.000249633 Search for a local minimum. Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24963D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 3 6 7 8 DE= -1.27D-04 DEPred=-1.74D-04 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 6.0000D-01 5.5034D-01 Trust test= 7.29D-01 RLast= 1.83D-01 DXMaxT set to 5.50D-01 ITU= 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00365 0.00759 0.00802 0.00832 0.00943 Eigenvalues --- 0.01449 0.01476 0.01680 0.01771 0.01820 Eigenvalues --- 0.01836 0.01849 0.01875 0.01903 0.01921 Eigenvalues --- 0.01970 0.02011 0.02038 0.02051 0.02060 Eigenvalues --- 0.02066 0.02071 0.02072 0.02075 0.02077 Eigenvalues --- 0.02078 0.02079 0.02087 0.02087 0.02091 Eigenvalues --- 0.02095 0.02100 0.02102 0.02104 0.02105 Eigenvalues --- 0.02108 0.02120 0.02132 0.02531 0.02991 Eigenvalues --- 0.03249 0.04369 0.07434 0.08865 0.13365 Eigenvalues --- 0.14022 0.15592 0.18151 0.24052 0.24418 Eigenvalues --- 0.24950 0.24968 0.24975 0.24986 0.24988 Eigenvalues --- 0.24990 0.24991 0.24991 0.24994 0.24995 Eigenvalues --- 0.24995 0.24996 0.24997 0.24997 0.24997 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 0.25007 0.25094 0.25398 0.25555 Eigenvalues --- 0.25718 0.26016 0.26732 0.28352 0.28458 Eigenvalues --- 0.28559 0.28608 0.28804 0.28844 0.28874 Eigenvalues --- 0.29411 0.33072 0.40118 0.40968 0.41276 Eigenvalues --- 0.41601 0.41609 0.41720 0.41803 0.41940 Eigenvalues --- 0.44435 0.44876 0.44881 0.44941 0.44990 Eigenvalues --- 0.45080 0.45093 0.45104 0.45193 0.45515 Eigenvalues --- 0.45573 0.45607 0.46209 0.46388 0.46553 Eigenvalues --- 0.49273 0.51008 0.58718 0.59042 0.59043 Eigenvalues --- 0.59109 0.59171 0.59253 0.59408 0.59447 Eigenvalues --- 0.59459 0.59482 0.59538 0.59619 0.59705 Eigenvalues --- 0.59772 0.60356 0.62571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.50888168D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.27D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6753803347D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.92D-03 Info= 0 Equed=N FErr= 8.02D-15 BErr= 5.84D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.83794 0.40674 -0.24468 Iteration 1 RMS(Cart)= 0.03116501 RMS(Int)= 0.00029194 Iteration 2 RMS(Cart)= 0.00048485 RMS(Int)= 0.00007084 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007084 ITry= 1 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64331 -0.00032 0.00001 -0.00054 -0.00049 2.64282 R2 2.64938 -0.00070 0.00004 -0.00056 -0.00048 2.64890 R3 2.56519 -0.00011 -0.00030 0.00040 0.00009 2.56528 R4 2.63631 0.00031 0.00019 0.00014 0.00032 2.63663 R5 2.65407 -0.00072 0.00019 -0.00091 -0.00075 2.65332 R6 2.56509 0.00006 -0.00034 0.00052 0.00017 2.56527 R7 2.63684 0.00010 0.00013 0.00005 0.00015 2.63699 R8 3.36299 -0.00002 -0.00020 -0.00003 -0.00022 3.36277 R9 2.64347 -0.00015 -0.00005 -0.00017 -0.00021 2.64325 R10 2.56421 0.00004 -0.00029 0.00054 0.00025 2.56446 R11 3.36302 -0.00014 0.00054 -0.00099 -0.00044 3.36258 R12 2.56472 -0.00009 -0.00031 0.00045 0.00015 2.56486 R13 3.93238 -0.00011 -0.00062 -0.00002 -0.00066 3.93172 R14 3.93558 -0.00035 0.00088 -0.00184 -0.00095 3.93463 R15 2.63895 -0.00028 0.00003 -0.00050 -0.00043 2.63852 R16 2.64142 0.00026 0.00017 0.00033 0.00045 2.64187 R17 3.36558 0.00001 0.00041 -0.00016 0.00024 3.36582 R18 2.64164 0.00000 -0.00024 0.00053 0.00025 2.64189 R19 2.63947 -0.00016 0.00010 -0.00063 -0.00050 2.63898 R20 3.36608 -0.00006 -0.00037 0.00027 -0.00011 3.36597 R21 2.65751 -0.00075 0.00014 -0.00070 -0.00048 2.65703 R22 2.56297 -0.00004 -0.00030 0.00039 0.00009 2.56306 R23 2.64866 -0.00081 0.00010 -0.00076 -0.00074 2.64791 R24 2.56469 -0.00005 -0.00038 0.00049 0.00011 2.56480 R25 2.56447 0.00011 -0.00031 0.00068 0.00037 2.56484 R26 2.56345 -0.00006 -0.00034 0.00047 0.00013 2.56358 R27 2.64063 -0.00025 0.00024 -0.00071 -0.00044 2.64019 R28 2.64143 0.00006 -0.00036 0.00047 0.00009 2.64153 R29 3.36510 0.00026 -0.00036 0.00064 0.00029 3.36540 R30 2.64100 -0.00004 0.00014 -0.00017 -0.00005 2.64095 R31 2.63899 -0.00022 0.00007 -0.00029 -0.00020 2.63879 R32 3.36492 -0.00012 0.00030 -0.00048 -0.00017 3.36475 R33 2.65657 -0.00075 0.00021 -0.00083 -0.00057 2.65600 R34 2.56397 -0.00007 -0.00038 0.00045 0.00007 2.56404 R35 2.64886 -0.00073 0.00005 -0.00063 -0.00061 2.64824 R36 2.56442 0.00001 -0.00031 0.00065 0.00034 2.56477 R37 2.56449 -0.00005 -0.00038 0.00051 0.00013 2.56462 R38 2.56287 -0.00002 -0.00029 0.00039 0.00011 2.56298 R39 3.93485 -0.00052 -0.00075 -0.00044 -0.00118 3.93368 R40 3.36325 0.00010 -0.00042 0.00037 -0.00006 3.36319 R41 2.63625 -0.00007 0.00009 -0.00038 -0.00030 2.63596 R42 2.64319 0.00026 0.00004 0.00034 0.00038 2.64357 R43 2.64387 -0.00006 0.00009 -0.00002 0.00008 2.64395 R44 2.63659 0.00010 0.00019 -0.00028 -0.00011 2.63648 R45 3.36340 -0.00014 0.00061 -0.00110 -0.00050 3.36290 R46 2.65473 -0.00066 0.00021 -0.00065 -0.00048 2.65426 R47 2.56463 0.00013 -0.00033 0.00062 0.00029 2.56493 R48 2.64962 -0.00094 0.00002 -0.00106 -0.00101 2.64860 R49 2.56432 0.00009 -0.00034 0.00070 0.00036 2.56468 R50 2.56426 -0.00007 -0.00028 0.00039 0.00011 2.56437 R51 2.56532 -0.00004 -0.00030 0.00041 0.00011 2.56543 R52 3.93515 -0.00051 0.00090 -0.00218 -0.00129 3.93386 A1 2.11132 0.00005 0.00021 -0.00017 0.00004 2.11136 A2 2.09157 -0.00006 -0.00015 0.00034 0.00019 2.09176 A3 2.08025 0.00001 -0.00004 -0.00020 -0.00024 2.08001 A4 2.11261 -0.00011 0.00013 -0.00033 -0.00019 2.11242 A5 2.09334 0.00016 -0.00020 0.00043 0.00020 2.09354 A6 2.07715 -0.00005 0.00013 -0.00014 -0.00003 2.07713 A7 2.05916 0.00021 -0.00035 0.00067 0.00031 2.05946 A8 2.13760 -0.00077 0.00061 -0.00080 -0.00015 2.13745 A9 2.08580 0.00056 -0.00030 0.00032 -0.00005 2.08574 A10 2.11202 -0.00013 0.00024 -0.00037 -0.00017 2.11184 A11 2.08059 -0.00014 0.00012 -0.00062 -0.00051 2.08008 A12 2.09055 0.00027 -0.00028 0.00096 0.00067 2.09122 A13 2.05869 0.00014 -0.00031 0.00055 0.00023 2.05892 A14 2.09034 -0.00023 0.00011 -0.00183 -0.00183 2.08851 A15 2.13408 0.00008 0.00019 0.00121 0.00151 2.13559 A16 2.11174 -0.00016 0.00017 -0.00026 -0.00008 2.11166 A17 2.07816 -0.00007 0.00012 -0.00023 -0.00011 2.07805 A18 2.09304 0.00023 -0.00029 0.00055 0.00026 2.09330 A19 1.76954 -0.00066 -0.00065 -0.00097 -0.00182 1.76771 A20 1.75718 0.00028 0.00285 0.00032 0.00307 1.76024 A21 2.05686 0.00018 -0.00048 0.00075 0.00028 2.05714 A22 2.12067 -0.00043 0.00001 -0.00206 -0.00183 2.11884 A23 2.10489 0.00026 0.00043 0.00123 0.00144 2.10633 A24 2.05639 0.00026 -0.00022 0.00084 0.00062 2.05701 A25 2.12174 0.00006 -0.00058 0.00131 0.00050 2.12224 A26 2.10353 -0.00031 0.00082 -0.00187 -0.00084 2.10269 A27 2.11216 -0.00005 0.00009 -0.00001 0.00005 2.11220 A28 2.09406 0.00009 0.00000 0.00021 0.00023 2.09429 A29 2.07697 -0.00004 -0.00008 -0.00021 -0.00028 2.07670 A30 2.11404 -0.00013 0.00039 -0.00065 -0.00024 2.11380 A31 2.09225 0.00008 -0.00025 0.00041 0.00013 2.09238 A32 2.07679 0.00006 -0.00013 0.00034 0.00018 2.07697 A33 2.11370 -0.00015 -0.00003 -0.00028 -0.00029 2.11341 A34 2.09231 -0.00001 -0.00022 -0.00006 -0.00030 2.09201 A35 2.07715 0.00016 0.00024 0.00035 0.00057 2.07772 A36 2.11291 -0.00011 0.00024 -0.00056 -0.00036 2.11255 A37 2.09388 0.00017 -0.00013 0.00059 0.00047 2.09435 A38 2.07640 -0.00007 -0.00010 -0.00003 -0.00012 2.07628 A39 2.05513 0.00021 -0.00023 0.00097 0.00074 2.05586 A40 2.08730 0.00032 0.00067 0.00120 0.00199 2.08929 A41 2.13875 -0.00052 -0.00048 -0.00196 -0.00256 2.13620 A42 2.05589 0.00028 -0.00044 0.00120 0.00074 2.05663 A43 2.10319 0.00014 0.00009 0.00014 0.00011 2.10330 A44 2.12337 -0.00042 0.00033 -0.00121 -0.00076 2.12261 A45 2.11387 -0.00013 0.00024 -0.00074 -0.00052 2.11335 A46 2.09349 0.00011 -0.00004 0.00036 0.00032 2.09381 A47 2.07583 0.00002 -0.00019 0.00038 0.00019 2.07602 A48 2.11374 -0.00007 0.00000 -0.00016 -0.00015 2.11360 A49 2.09393 -0.00003 -0.00016 -0.00011 -0.00030 2.09363 A50 2.07549 0.00010 0.00018 0.00030 0.00045 2.07595 A51 2.11507 -0.00023 0.00042 -0.00105 -0.00062 2.11446 A52 2.09166 0.00010 -0.00029 0.00066 0.00036 2.09202 A53 2.07634 0.00013 -0.00012 0.00041 0.00028 2.07662 A54 2.11236 -0.00006 0.00002 -0.00013 -0.00014 2.11222 A55 2.09403 0.00005 -0.00002 0.00014 0.00012 2.09415 A56 2.07680 0.00000 0.00002 -0.00001 0.00002 2.07682 A57 1.76282 -0.00107 -0.00081 -0.00234 -0.00313 1.75969 A58 1.76101 0.00026 -0.00191 0.00341 0.00135 1.76236 A59 2.09844 -0.00079 0.00008 -0.00312 -0.00317 2.09527 A60 2.12483 0.00071 0.00017 0.00274 0.00303 2.12785 A61 2.05919 0.00008 -0.00025 0.00041 0.00015 2.05935 A62 2.05943 -0.00001 -0.00028 0.00009 -0.00020 2.05923 A63 2.13428 0.00026 0.00017 0.00160 0.00183 2.13610 A64 2.08919 -0.00026 0.00012 -0.00180 -0.00174 2.08745 A65 2.11157 -0.00012 0.00006 -0.00034 -0.00026 2.11131 A66 2.09391 0.00013 -0.00008 0.00042 0.00033 2.09424 A67 2.07754 -0.00001 0.00001 -0.00001 -0.00002 2.07752 A68 2.11258 -0.00005 0.00026 -0.00031 -0.00007 2.11251 A69 2.08853 0.00032 -0.00030 0.00078 0.00048 2.08901 A70 2.08203 -0.00027 0.00004 -0.00042 -0.00038 2.08165 A71 2.11063 0.00006 0.00011 0.00001 0.00011 2.11073 A72 2.09103 0.00018 -0.00017 0.00069 0.00051 2.09153 A73 2.08152 -0.00023 0.00010 -0.00071 -0.00061 2.08091 A74 2.11259 0.00004 0.00019 0.00008 0.00027 2.11285 A75 2.09330 0.00013 -0.00022 0.00039 0.00017 2.09347 A76 2.07728 -0.00018 0.00004 -0.00048 -0.00044 2.07683 A77 1.75548 -0.00048 0.00171 -0.00212 -0.00043 1.75504 A78 1.75389 -0.00059 0.00078 -0.00294 -0.00236 1.75153 A79 1.76155 0.00004 0.00229 -0.00159 0.00040 1.76195 A80 1.77211 -0.00009 -0.00077 -0.00166 -0.00252 1.76959 D1 0.03609 -0.00023 0.00006 -0.00501 -0.00495 0.03114 D2 3.13935 -0.00007 -0.00250 0.00078 -0.00169 3.13766 D3 -3.11597 -0.00023 0.00219 -0.00797 -0.00579 -3.12175 D4 -0.01271 -0.00007 -0.00037 -0.00218 -0.00253 -0.01524 D5 -0.00576 0.00018 -0.00155 0.00475 0.00321 -0.00255 D6 3.12768 0.00008 0.00258 -0.00087 0.00169 3.12936 D7 -3.13695 0.00018 -0.00367 0.00769 0.00404 -3.13291 D8 -0.00352 0.00008 0.00046 0.00206 0.00252 -0.00100 D9 0.02142 0.00014 -0.00172 0.00332 0.00162 0.02304 D10 -3.13287 -0.00006 -0.00263 -0.00225 -0.00481 -3.13768 D11 -3.13392 0.00006 0.00082 -0.00027 0.00054 -3.13338 D12 -0.00503 -0.00015 -0.00010 -0.00583 -0.00589 -0.01092 D13 0.00936 -0.00021 0.00027 -0.00384 -0.00356 0.00580 D14 3.12737 -0.00002 0.00062 -0.00092 -0.00033 3.12704 D15 -3.11861 -0.00013 -0.00224 -0.00030 -0.00249 -3.12111 D16 -0.00060 0.00006 -0.00188 0.00263 0.00074 0.00014 D17 -0.03786 0.00025 0.00058 0.00456 0.00512 -0.03274 D18 3.12752 0.00006 0.00021 0.00163 0.00186 3.12938 D19 3.14089 0.00012 0.00309 -0.00102 0.00196 -3.14033 D20 0.02308 -0.00007 0.00272 -0.00396 -0.00130 0.02179 D21 0.98639 -0.00008 -0.01174 0.01261 0.00093 0.98732 D22 -2.19411 0.00007 -0.01434 0.01850 0.00425 -2.18986 D23 -0.02317 -0.00013 0.00235 -0.00377 -0.00145 -0.02462 D24 3.13146 0.00008 0.00328 0.00197 0.00518 3.13664 D25 3.12663 -0.00003 -0.00181 0.00189 0.00008 3.12671 D26 -0.00193 0.00019 -0.00088 0.00763 0.00672 0.00479 D27 2.11307 -0.00009 0.01416 -0.01359 0.00061 2.11368 D28 -1.04179 -0.00030 0.01320 -0.01941 -0.00612 -1.04790 D29 1.68458 0.00024 0.00745 0.00496 0.01224 1.69682 D30 -1.42053 0.00024 0.01028 0.00490 0.01560 -1.40493 D31 -0.00178 0.00003 -0.00383 0.00263 -0.00121 -0.00299 D32 3.13831 -0.00002 0.00086 -0.00275 -0.00189 3.13642 D33 -3.10148 0.00008 -0.00297 0.00475 0.00176 -3.09971 D34 0.03861 0.00002 0.00171 -0.00063 0.00108 0.03970 D35 0.01855 -0.00001 0.00367 -0.00325 0.00044 0.01899 D36 -3.13863 0.00029 0.00280 0.00482 0.00762 -3.13101 D37 3.11864 -0.00007 0.00281 -0.00543 -0.00259 3.11605 D38 -0.03853 0.00023 0.00194 0.00264 0.00459 -0.03394 D39 -1.65538 0.00014 -0.00075 0.02010 0.01933 -1.63605 D40 1.52925 0.00018 0.00015 0.02229 0.02242 1.55166 D41 0.02253 -0.00027 -0.00085 -0.00481 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-0.00250 0.00230 D60 -3.13580 0.00004 -0.00054 0.00200 0.00147 -3.13433 D61 3.08017 -0.00008 -0.00206 0.00226 0.00017 3.08035 D62 -0.06043 0.00013 -0.00131 0.00546 0.00415 -0.05628 D63 -0.02120 0.00018 0.00107 0.00169 0.00276 -0.01844 D64 3.12664 0.00007 0.00602 -0.00555 0.00047 3.12711 D65 -3.09449 0.00004 0.00183 -0.00201 -0.00018 -3.09466 D66 0.05335 -0.00007 0.00678 -0.00926 -0.00247 0.05088 D67 2.06497 -0.00018 0.00753 -0.02156 -0.01392 2.05105 D68 -1.14615 -0.00004 0.00672 -0.01780 -0.01098 -1.15712 D69 -0.01972 0.00012 -0.00430 0.00629 0.00198 -0.01775 D70 3.13802 -0.00001 -0.00439 0.00489 0.00052 3.13853 D71 -3.12074 0.00006 -0.00338 0.00275 -0.00068 -3.12142 D72 0.03700 -0.00008 -0.00347 0.00135 -0.00214 0.03486 D73 0.00330 -0.00011 0.00407 -0.00578 -0.00171 0.00160 D74 -3.13681 -0.00010 -0.00004 -0.00174 -0.00178 -3.13859 D75 3.10383 -0.00004 0.00314 -0.00216 0.00100 3.10483 D76 -0.03629 -0.00002 -0.00097 0.00188 0.00093 -0.03535 D77 -1.58646 0.00005 -0.00700 0.01482 0.00794 -1.57852 D78 1.59730 -0.00003 -0.00603 0.01109 0.00515 1.60244 D79 0.00404 0.00014 -0.00133 0.00336 0.00204 0.00608 D80 -3.13902 0.00013 0.00274 -0.00065 0.00211 -3.13691 D81 -3.13853 -0.00006 -0.00207 0.00019 -0.00189 -3.14042 D82 0.00159 -0.00008 0.00200 -0.00381 -0.00182 -0.00023 D83 0.02939 -0.00017 0.00178 -0.00439 -0.00259 0.02680 D84 -3.12821 -0.00003 0.00186 -0.00301 -0.00115 -3.12936 D85 -3.11838 -0.00006 -0.00311 0.00277 -0.00033 -3.11871 D86 0.00720 0.00008 -0.00303 0.00416 0.00112 0.00832 D87 -1.64607 0.00003 -0.01158 -0.00688 -0.01799 -1.66405 D88 2.11971 -0.00029 0.01453 -0.00292 0.01167 2.13138 D89 -1.06369 -0.00017 0.01388 -0.00208 0.01191 -1.05178 D90 3.12851 -0.00003 -0.00253 0.00109 -0.00135 3.12716 D91 -0.03218 0.00012 -0.00406 0.00581 0.00180 -0.03038 D92 0.02718 -0.00016 -0.00189 0.00022 -0.00165 0.02552 D93 -3.13352 -0.00001 -0.00343 0.00494 0.00150 -3.13202 D94 -3.12403 0.00006 0.00132 0.00026 0.00149 -3.12254 D95 0.02821 -0.00014 0.00175 -0.00449 -0.00278 0.02543 D96 -0.02334 0.00016 0.00069 0.00099 0.00165 -0.02169 D97 3.12890 -0.00004 0.00113 -0.00375 -0.00262 3.12628 D98 0.01614 0.00017 -0.00278 0.00534 0.00258 0.01872 D99 -3.12992 0.00013 -0.00010 0.00321 0.00311 -3.12682 D100 3.13175 -0.00004 -0.00211 0.00014 -0.00189 3.12985 D101 -0.01432 -0.00009 0.00056 -0.00199 -0.00137 -0.01569 D102 -0.01231 -0.00017 0.00158 -0.00413 -0.00259 -0.01490 D103 3.13644 -0.00008 0.00091 -0.00186 -0.00094 3.13550 D104 -3.12861 0.00003 0.00093 0.00088 0.00171 -3.12690 D105 0.02014 0.00012 0.00025 0.00315 0.00336 0.02349 D106 1.03023 0.00025 -0.00894 0.01787 0.00899 1.03922 D107 -2.13778 0.00004 -0.00827 0.01261 0.00446 -2.13332 D108 -0.00960 0.00017 0.00077 0.00141 0.00219 -0.00741 D109 3.12490 0.00008 0.00143 -0.00084 0.00055 3.12546 D110 -3.13227 0.00002 0.00229 -0.00327 -0.00094 -3.13321 D111 0.00224 -0.00007 0.00295 -0.00552 -0.00257 -0.00034 D112 0.00177 -0.00017 0.00167 -0.00387 -0.00218 -0.00041 D113 -3.13537 -0.00013 -0.00099 -0.00176 -0.00270 -3.13808 D114 3.13276 0.00003 0.00124 0.00087 0.00207 3.13483 D115 -0.00439 0.00007 -0.00142 0.00297 0.00155 -0.00283 D116 1.42561 0.00010 -0.00974 -0.00476 -0.01470 1.41091 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.190200 0.001800 NO RMS Displacement 0.031252 0.001200 NO Predicted change in Energy=-7.258358D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:00:42 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300440 -0.539568 -4.421405 2 6 0 0.397893 1.566206 -3.801759 3 6 0 -1.829989 0.580337 -3.772370 4 6 0 0.062890 -0.611544 -4.739235 5 6 0 0.933410 0.435577 -4.419500 6 6 0 -0.968019 1.639418 -3.484970 7 16 0 -3.554622 0.716131 -3.355442 8 16 0 2.670909 0.379289 -4.799220 9 6 0 3.404765 -0.612333 -2.089139 10 6 0 3.648999 0.405210 0.557144 11 6 0 4.628626 -0.141872 -1.609210 12 6 0 2.305953 -0.573987 -1.225661 13 6 0 2.422600 -0.058665 0.072122 14 6 0 4.750068 0.357619 -0.300504 15 6 0 -3.673579 -0.336487 -0.555143 16 6 0 -3.444080 0.567459 2.134249 17 6 0 -4.757648 -0.404270 0.323591 18 6 0 -2.471169 0.183841 -0.067891 19 6 0 -2.363147 0.643176 1.251669 20 6 0 -4.643379 0.038754 1.652531 21 16 0 3.801424 1.113219 2.184455 22 16 0 3.602263 -0.586004 3.370240 23 6 0 1.865138 -0.530228 3.753247 24 6 0 -0.905742 -0.502004 4.385032 25 6 0 1.040729 -1.603755 3.416199 26 6 0 1.292405 0.548618 4.435180 27 6 0 -0.073912 0.563069 4.747265 28 6 0 -0.329440 -1.587538 3.724743 29 16 0 3.253111 -1.305284 -3.722904 30 16 0 -3.297469 1.184182 3.798133 31 16 0 -2.641381 -0.531965 4.776853 32 16 0 -3.830622 -0.993852 -2.202802 33 9 0 2.066600 1.603369 4.795783 34 9 0 -0.591803 1.630312 5.406237 35 9 0 5.959747 0.801720 0.123506 36 9 0 -1.179117 1.153332 1.675507 37 9 0 -1.385164 0.254289 -0.878857 38 9 0 -1.443268 2.751476 -2.868820 39 9 0 1.204641 2.610212 -3.482445 40 9 0 -5.943318 -0.909511 -0.100569 41 9 0 -5.721323 -0.051773 2.470650 42 9 0 -1.098370 -2.645663 3.361270 43 9 0 1.556452 -2.676640 2.764116 44 9 0 1.323990 -0.023453 0.868335 45 9 0 1.099509 -1.032425 -1.645669 46 9 0 5.724293 -0.164689 -2.408318 47 9 0 -2.110079 -1.581636 -4.739776 48 9 0 0.540668 -1.721667 -5.356449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775352 0.000000 3 C 1.398519 2.436444 0.000000 4 C 1.401736 2.394511 2.436883 0.000000 5 C 2.437417 1.395243 2.841849 1.398750 0.000000 6 C 2.394869 1.404076 1.395437 2.775389 2.436804 7 S 2.791844 4.067456 1.779502 4.094386 4.620970 8 S 4.093734 2.751418 4.620922 2.790540 1.779398 9 C 5.252020 4.089056 5.626578 4.265107 3.554756 10 C 7.083467 5.560363 6.985319 6.476543 5.669420 11 C 6.574225 5.062006 6.849421 5.555502 4.678226 12 C 4.818717 3.854529 4.992415 4.168687 3.619903 13 C 5.855261 4.663325 5.768272 5.387306 4.757797 14 C 7.375325 5.714971 7.443158 6.527729 5.615966 15 C 4.541036 5.544153 3.819678 5.616358 6.062482 16 C 6.985507 7.141039 6.123203 7.806003 7.882350 17 C 5.872442 6.890638 5.130062 6.993765 7.455897 18 C 4.565853 4.907567 3.780409 5.373597 5.530916 19 C 5.891689 5.832021 5.052641 6.584141 6.562968 20 C 6.957183 7.582665 6.134985 7.964078 8.253945 21 S 8.508708 6.901013 8.214654 8.055367 7.231660 22 S 9.205889 8.144788 9.049121 8.848244 8.297376 23 C 8.766180 7.976588 8.457082 8.681991 8.282191 24 C 8.815358 8.544033 8.280635 9.176192 9.043302 25 C 8.248733 7.909539 8.042811 8.273558 8.097442 26 C 9.292260 8.347622 8.781471 9.328858 8.862675 27 C 9.315830 8.620597 8.698752 9.559922 9.222826 28 C 8.270478 8.192884 7.947203 8.529093 8.486252 29 S 4.670016 4.050178 5.421800 3.419315 2.982760 30 S 8.632511 8.459314 7.735027 9.348973 9.273092 31 S 9.295490 9.339812 8.659376 9.893197 9.914039 32 S 3.395643 5.195276 2.990677 4.662520 5.445459 33 F 10.044187 8.758065 9.468012 9.991860 9.357847 34 F 10.089256 9.261252 9.321072 10.410819 10.014927 35 F 8.669809 6.850282 8.712454 7.772805 6.785059 36 F 6.328741 5.714706 5.516459 6.768034 6.490535 37 F 3.631395 3.666575 2.945606 4.212962 4.236131 38 F 3.641689 2.380150 2.383234 4.132417 3.662867 39 F 4.132577 1.357480 3.662434 3.641817 2.383416 40 F 6.353172 7.748479 5.711501 7.594770 8.231149 41 F 8.202595 8.910991 7.383586 9.260286 9.591514 42 F 8.065140 8.443200 7.863279 8.432339 8.611768 43 F 8.022507 7.902830 8.049940 7.924370 7.853561 44 F 5.927508 5.019407 5.643429 5.777635 5.322072 45 F 3.702347 3.448749 3.963056 3.289662 3.142731 46 F 7.317099 5.771327 7.712515 6.138758 5.230462 47 F 1.357490 4.132639 2.385047 2.379679 3.665318 48 F 2.379358 3.639718 3.664497 1.357054 2.384496 6 7 8 9 10 6 C 0.000000 7 S 2.749500 0.000000 8 S 4.069027 6.399625 0.000000 9 C 5.112726 7.197319 2.977649 0.000000 10 C 6.259298 8.203485 5.444994 2.845674 0.000000 11 C 6.165542 8.411364 3.778945 1.396246 2.439684 12 C 4.552201 6.367630 3.716483 1.398017 2.437415 13 C 5.199297 6.933663 4.897288 2.437673 1.398027 14 C 6.669359 8.856017 4.955987 2.439234 1.396487 15 C 4.450633 2.993965 7.666619 7.247909 7.443617 16 C 6.233426 5.492816 9.246702 8.132379 7.268106 17 C 5.748311 4.029622 9.057627 8.514079 8.448759 18 C 4.006818 3.502170 6.990325 6.264657 6.155983 19 C 5.037324 4.759244 7.875571 6.782781 6.056806 20 C 6.516465 5.169529 9.759092 8.899249 8.372437 21 S 7.427439 9.217350 7.112554 4.625849 1.781194 22 S 8.534277 9.907137 8.278846 5.463014 2.982985 23 C 8.070064 9.025556 8.638355 6.042406 3.777867 24 C 8.156378 8.271358 9.895433 7.778659 6.018424 25 C 7.885390 8.506129 8.607151 6.072918 4.360414 26 C 8.308317 9.176901 9.338259 6.955330 4.540184 27 C 8.350308 8.820013 9.934948 7.760102 5.607325 28 C 7.924708 8.114044 9.248159 6.978290 5.461933 29 S 5.152264 7.111004 2.082114 1.781114 4.626157 30 S 7.660102 7.173481 10.496850 9.099856 7.704818 31 S 8.704755 8.278042 10.988720 9.148999 7.632373 32 S 4.095432 2.080576 7.134200 7.246330 8.094406 33 F 8.819359 9.941217 9.691627 7.355418 4.680345 34 F 8.899167 9.294140 10.787107 8.785367 6.557360 35 F 7.856003 10.130825 5.935329 3.663780 2.384286 36 F 5.187616 5.580736 7.572577 6.188869 5.012098 37 F 2.980674 3.324653 5.642393 5.015898 5.237144 38 F 1.357268 2.972751 5.126419 5.952020 6.570645 39 F 2.379684 5.123890 2.976719 4.143265 5.211066 40 F 6.534891 4.352330 9.896627 9.561871 9.704309 41 F 7.805346 6.263195 11.111542 10.217210 9.574616 42 F 8.077742 7.902471 9.484270 7.356603 6.301465 43 F 8.003274 8.665043 8.233151 5.588534 4.329813 44 F 5.193237 6.495239 5.839312 3.663748 2.384588 45 F 3.846615 5.257538 3.795671 2.384816 3.663206 46 F 7.014345 9.368626 3.916054 2.383794 3.664096 47 F 3.640608 3.046772 5.167844 6.195072 8.072911 48 F 4.132247 5.168974 3.043427 4.484304 7.011128 11 12 13 14 15 11 C 0.000000 12 C 2.393459 0.000000 13 C 2.774951 1.401215 0.000000 14 C 1.406040 2.774437 2.393585 0.000000 15 C 8.371113 6.021694 6.134659 8.456030 0.000000 16 C 8.926658 6.756832 6.249987 8.550796 2.846510 17 C 9.586799 7.233495 7.192958 9.558589 1.397131 18 C 7.272472 4.973493 4.901774 7.227071 1.397836 19 C 7.595119 5.423942 4.978683 7.286193 2.437527 20 C 9.830649 7.546699 7.241218 9.599628 2.440316 21 S 4.080614 4.088030 2.781441 2.765118 8.092138 22 S 5.103489 4.775236 3.542213 3.960082 8.270959 23 C 6.045133 4.998576 3.752841 5.054106 7.019768 24 C 8.166386 6.465295 5.465858 7.394686 5.665125 25 C 6.345458 4.920171 3.934427 5.605360 6.293029 26 C 6.938429 5.859407 4.547792 5.866738 7.095613 27 C 7.938235 6.529357 5.336299 6.985196 6.471656 28 C 7.424515 5.699043 4.822118 6.766657 5.573672 29 S 2.777278 2.769138 4.079955 4.088881 7.678041 30 S 9.686112 7.728389 6.938805 9.068896 4.626543 31 S 9.684368 7.778692 6.928377 9.011350 5.434503 32 S 8.522741 6.228053 6.719571 8.892325 1.780891 33 F 7.115742 6.407492 5.020166 5.892795 8.083632 34 F 8.922444 7.565579 6.355473 7.919736 6.993117 35 F 2.380032 4.130742 3.640647 1.356589 9.724044 36 F 6.796822 4.852434 4.124578 6.300238 3.663017 37 F 6.070917 3.798771 3.937178 6.163298 2.385507 38 F 6.842951 5.274024 5.611682 7.119284 4.456781 39 F 4.775632 4.055254 4.608826 5.269628 6.406961 40 F 10.706599 8.332399 8.410847 10.770055 2.384683 41 F 11.125413 8.852829 8.489786 10.839599 3.664661 42 F 7.985808 6.076281 5.468846 7.525458 5.225159 43 F 5.915174 4.571786 3.853679 5.366359 6.621708 44 F 4.131933 2.377426 1.357254 3.639973 5.205763 45 F 3.639929 1.357233 2.376886 4.131376 4.945295 46 F 1.356311 3.640227 4.130981 2.380084 9.580385 47 F 7.568587 5.732861 6.783729 8.398181 4.637465 48 F 5.766191 4.636465 5.981357 6.899642 6.536906 16 17 18 19 20 16 C 0.000000 17 C 2.438894 0.000000 18 C 2.437856 2.393140 0.000000 19 C 1.397532 2.773465 1.401391 0.000000 20 C 1.396388 1.405493 2.774779 2.392796 0.000000 21 S 7.266203 8.889505 6.729207 6.252437 8.529485 22 S 7.246316 8.899619 7.021394 6.448670 8.445795 23 C 5.658080 7.459203 5.823619 5.051055 6.862765 24 C 3.557097 5.598397 4.769640 3.640526 4.661428 25 C 5.145005 6.680132 5.260019 4.617387 6.173932 26 C 5.265826 7.376741 5.880068 4.848375 6.575456 27 C 4.264493 6.514754 5.392252 4.179259 5.543673 28 C 4.107879 5.707626 4.702006 3.902326 5.054598 29 S 9.092073 9.019879 6.952985 7.751467 9.646570 30 S 1.780548 4.089957 4.077940 2.765885 2.779764 31 S 2.972611 4.932184 4.900295 3.726297 3.754345 32 S 4.625702 2.754931 2.791580 4.094718 4.073137 33 F 6.206809 8.402469 6.801598 5.753727 7.573102 34 F 4.468898 6.879469 5.965766 4.623043 5.747924 35 F 9.619248 10.786891 8.455693 8.400503 10.739940 36 F 2.384062 4.130338 2.376709 1.357139 3.639220 37 F 3.662789 3.640498 1.357216 2.376305 4.131628 38 F 5.814110 5.579905 3.936310 4.719061 6.167835 39 F 7.571704 7.689077 5.572973 6.245813 8.196323 40 F 3.663611 1.356832 3.640372 4.130013 2.379581 41 F 2.383789 2.379661 4.130763 3.639534 1.356273 42 F 4.163183 5.257533 4.652936 4.106889 4.763714 43 F 5.993849 7.140567 5.694238 5.354618 6.859074 44 F 4.968522 6.117851 3.914425 3.766474 6.018998 45 F 6.123039 6.211188 4.088817 4.815828 6.708675 46 F 10.258169 10.834751 8.530221 8.913745 11.136450 47 F 7.324642 5.833823 5.007375 6.396190 7.064337 48 F 8.787996 7.878486 6.377379 7.595515 8.893775 21 22 23 24 25 21 S 0.000000 22 S 2.081613 0.000000 23 C 2.985168 1.779722 0.000000 24 C 5.441405 4.621576 2.842133 0.000000 25 C 4.064551 2.756698 1.394888 2.437466 0.000000 26 C 3.417560 2.785123 1.398916 2.436836 2.394656 27 C 4.678556 4.090333 2.437885 1.399119 2.776560 28 C 5.170166 4.072718 2.436163 1.395167 1.404573 29 S 6.406769 7.138065 7.643299 9.147674 7.480008 30 S 7.280334 7.136032 5.440011 2.984633 5.170921 31 S 7.137008 6.400357 4.621307 1.779569 4.069158 32 S 9.051845 9.299082 8.254159 7.224707 7.461582 33 F 3.173152 3.030476 2.383213 3.665533 3.638861 34 F 5.472449 5.162124 3.665633 2.384992 4.133352 35 F 3.000483 4.245561 5.631601 8.185062 6.389435 36 F 5.006638 5.362742 4.052020 3.186911 3.944522 37 F 6.084598 6.605706 5.712821 5.339509 5.271128 38 F 7.465002 8.690341 8.097339 7.968214 8.039884 39 F 6.410774 7.932445 7.915419 8.719908 8.085522 40 F 10.211403 10.162149 8.715947 6.757503 7.850257 41 F 9.598011 9.382106 7.708979 5.201672 7.002004 42 F 6.286658 5.132078 3.662116 2.383374 2.379986 43 F 4.442853 2.987221 2.383433 3.663169 1.357300 44 F 3.026859 3.430236 2.978654 4.191405 3.011512 45 F 5.154996 5.623381 5.476010 6.377439 5.094348 46 F 5.140432 6.170272 7.279532 9.498461 7.611287 47 F 9.494897 9.969679 9.436061 9.267046 8.743454 48 F 8.691049 9.317629 9.282258 9.923514 8.787680 26 27 28 29 30 26 C 0.000000 27 C 1.401580 0.000000 28 C 2.774575 2.394985 0.000000 29 S 8.592768 9.289972 8.269328 0.000000 30 S 4.677254 3.417302 4.061652 10.279764 0.000000 31 S 4.093784 2.791392 2.750680 10.372508 2.081707 32 S 8.525692 8.052347 6.909886 7.251688 6.406193 33 F 1.357171 2.380414 4.131589 9.079433 5.472135 34 F 2.379758 1.357005 3.640167 10.331617 3.178940 35 F 6.359141 7.605336 7.630946 5.153661 9.967206 36 F 3.753651 3.317467 3.526144 7.404882 2.998985 37 F 5.957768 5.785152 5.069518 5.659900 5.137689 38 F 8.104622 8.041704 7.971370 6.264403 7.095261 39 F 8.182094 8.576341 8.480452 4.425513 8.678097 40 F 8.663420 7.753703 6.827031 9.892030 5.155962 41 F 7.308367 6.119988 5.744887 10.975968 3.027353 42 F 4.131891 3.642315 1.357569 8.421254 4.437860 43 F 3.642042 4.133603 2.380238 6.844027 6.287741 44 F 3.612568 4.164641 3.652296 5.142380 5.603569 45 F 6.285987 6.692691 5.584924 3.004557 7.340418 46 F 8.184370 9.238570 8.734222 3.022554 11.033208 47 F 10.014724 9.937287 8.649785 5.465730 9.052929 48 F 10.079450 10.377030 9.123767 3.193617 10.343192 31 32 33 34 35 31 S 0.000000 32 S 7.095295 0.000000 33 F 5.169632 9.513306 0.000000 34 F 3.045051 8.676039 2.727725 0.000000 35 F 9.869739 10.221894 6.134281 8.456749 0.000000 36 F 3.820575 5.165477 4.524747 3.806678 7.314076 37 F 5.846651 3.048105 6.777628 6.482690 7.433178 38 F 8.406710 4.491160 8.507847 8.393960 8.219501 39 F 9.637487 6.323024 8.383661 9.121188 6.235749 40 F 5.902082 2.981607 9.718417 8.087912 12.027530 41 F 3.877525 5.128685 8.294425 6.144840 11.945080 42 F 2.975312 6.415027 5.489002 4.766809 8.496151 43 F 5.125674 7.518153 4.765123 5.490504 6.201679 44 F 5.590999 6.078123 4.315423 5.195937 4.767171 45 F 7.449396 4.961661 7.026733 7.725288 5.487803 46 F 11.033861 9.593026 8.270660 10.206976 2.720206 47 F 9.589072 3.121217 10.886496 10.750039 9.718744 48 F 10.687593 5.439061 10.791300 11.329327 8.109489 36 37 38 39 40 36 F 0.000000 37 F 2.715789 0.000000 38 F 4.824391 3.193630 0.000000 39 F 5.865941 4.363042 2.721748 0.000000 40 F 5.487019 4.768325 6.427791 8.655567 0.000000 41 F 4.766148 5.487726 7.393909 9.512858 2.719589 42 F 4.157004 5.144963 8.249975 8.931098 6.202585 43 F 4.830848 5.524012 8.378111 8.191099 8.220444 44 F 2.881301 3.235636 5.415189 5.087212 7.384960 45 F 4.582562 2.901247 4.720140 4.080883 7.211369 46 F 8.128461 7.284173 7.751775 5.411200 11.916946 47 F 7.035807 4.336221 4.766652 5.489976 6.055387 48 F 7.789202 5.259473 5.489381 4.766332 8.386056 41 42 43 44 45 41 F 0.000000 42 F 5.375236 0.000000 43 F 7.742225 2.721329 0.000000 44 F 7.225279 4.354140 3.269163 0.000000 45 F 8.026799 5.701109 4.728472 2.718203 0.000000 46 F 12.442637 9.273193 7.101752 5.488084 4.766889 47 F 8.208032 8.233021 8.423234 6.758081 4.491835 48 F 10.161917 8.918455 8.239380 6.499650 3.815396 46 47 48 46 F 0.000000 47 F 8.295832 0.000000 48 F 6.163248 2.725134 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.39D-02 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 6 0 3.419799 3.096772 -0.505191 2 6 0 3.595514 1.279000 1.584643 3 6 0 2.603236 3.281856 0.614999 4 6 0 4.298286 2.007420 -0.585425 5 6 0 4.386498 1.075046 0.453516 6 6 0 2.716841 2.371118 1.666139 7 16 0 1.478465 4.653044 0.761157 8 16 0 5.483201 -0.324603 0.386562 9 6 0 3.362456 -2.153563 -0.625238 10 6 0 1.083038 -3.531847 0.375984 11 6 0 3.460825 -3.468590 -0.166402 12 6 0 2.107396 -1.539120 -0.583559 13 6 0 0.988142 -2.212382 -0.076219 14 6 0 2.333842 -4.150771 0.325013 15 6 0 -1.093800 3.553623 -0.305874 16 6 0 -3.418250 2.170913 0.581627 17 6 0 -2.356014 4.149116 -0.370513 18 6 0 -1.011430 2.254291 0.202944 19 6 0 -2.153948 1.579845 0.654243 20 6 0 -3.504240 3.465116 0.064380 21 16 0 -0.317845 -4.382164 1.073937 22 16 0 -1.469498 -4.702429 -0.630245 23 6 0 -2.568999 -3.304539 -0.563825 24 6 0 -4.341484 -1.083281 -0.518734 25 6 0 -2.621545 -2.405945 -1.629414 26 6 0 -3.433877 -3.094474 0.515445 27 6 0 -4.308386 -1.999420 0.538209 28 6 0 -3.494540 -1.305899 -1.604835 29 16 0 4.769461 -1.301273 -1.308103 30 16 0 -4.854443 1.310771 1.188140 31 16 0 -5.448129 0.310213 -0.538106 32 16 0 0.323318 4.416482 -0.953040 33 9 0 -3.424323 -3.957898 1.562498 34 9 0 -5.128744 -1.828679 1.605600 35 9 0 2.476469 -5.428504 0.757900 36 9 0 -2.022419 0.324697 1.153371 37 9 0 0.190577 1.627604 0.269861 38 9 0 1.953496 2.521643 2.778264 39 9 0 3.656416 0.404281 2.620940 40 9 0 -2.487972 5.405836 -0.864713 41 9 0 -4.709154 4.081617 -0.022715 42 9 0 -3.499216 -0.445942 -2.655285 43 9 0 -1.808323 -2.577674 -2.702468 44 9 0 -0.206233 -1.568883 -0.037309 45 9 0 1.962594 -0.265911 -1.030828 46 9 0 4.656509 -4.108292 -0.192881 47 9 0 3.356788 3.973668 -1.539533 48 9 0 5.063685 1.855062 -1.695627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0569274 0.0472957 0.0294708 Leave Link 202 at Mon Sep 24 19:00:42 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9046.3556789776 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:00:42 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:00:43 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:00:43 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999928 -0.000805 0.000151 -0.011973 Ang= -1.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56156039483 Leave Link 401 at Mon Sep 24 19:00:57 2018, MaxMem= 262144000 cpu: 14.4 elap: 14.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76396986296 DIIS: error= 3.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76396986296 IErMin= 1 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 GapD= 0.650 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.96D-04 MaxDP=8.82D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 2.96D-04 CP: 1.00D+00 E= -5611.76886750158 Delta-E= -0.004897638622 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76886750158 IErMin= 2 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: -0.484D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D+00 0.148D+01 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=5.12D-03 DE=-4.90D-03 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 1.53D+00 E= -5611.76963898017 Delta-E= -0.000771478588 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76963898017 IErMin= 3 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-06 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.115D+00-0.415D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.115D+00-0.415D+00 0.130D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=9.11D-04 DE=-7.71D-04 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 9.23D-06 CP: 1.00D+00 1.57D+00 1.49D+00 E= -5611.76965692460 Delta-E= -0.000017944432 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76965692460 IErMin= 4 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 5.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-01-0.632D-01-0.109D+00 0.115D+01 Coeff: 0.220D-01-0.632D-01-0.109D+00 0.115D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=2.62D-04 DE=-1.79D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -5611.76966522519 Delta-E= -0.000008300582 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76966522519 IErMin= 1 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=2.62D-04 DE=-8.30D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 E= -5611.76966539694 Delta-E= -0.000000171758 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76966539694 IErMin= 2 ErrMin= 7.40D-06 ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D+00 0.826D+00 Coeff: 0.174D+00 0.826D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=2.73D-05 DE=-1.72D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.31D-07 CP: 1.00D+00 1.07D+00 E= -5611.76966543683 Delta-E= -0.000000039885 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76966543683 IErMin= 3 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D+00-0.116D+00 0.137D+01 Coeff: -0.259D+00-0.116D+00 0.137D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=2.82D-05 DE=-3.99D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.40D+00 1.45D+00 E= -5611.76966545366 Delta-E= -0.000000016833 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76966545366 IErMin= 4 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-01-0.826D-01 0.135D+00 0.987D+00 Coeff: -0.394D-01-0.826D-01 0.135D+00 0.987D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=6.48D-06 DE=-1.68D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 9.34D-08 CP: 1.00D+00 1.45D+00 1.59D+00 1.12D+00 E= -5611.76966545448 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76966545448 IErMin= 5 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01 0.471D-03-0.137D+00 0.142D+00 0.970D+00 Coeff: 0.243D-01 0.471D-03-0.137D+00 0.142D+00 0.970D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=2.39D-06 DE=-8.22D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 1.00D+00 1.46D+00 1.61D+00 1.27D+00 1.09D+00 E= -5611.76966545451 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76966545451 IErMin= 6 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.676D-02 0.174D-01-0.121D+00-0.187D+00 0.128D+01 Coeff: -0.140D-02 0.676D-02 0.174D-01-0.121D+00-0.187D+00 0.128D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=1.03D-06 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.46D+00 1.62D+00 1.30D+00 1.25D+00 CP: 1.48D+00 E= -5611.76966545457 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76966545457 IErMin= 7 ErrMin= 4.63D-08 ErrMax= 4.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-13 BMatP= 3.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.850D-03 0.246D-01-0.428D-01-0.177D+00 0.204D+00 Coeff-Com: 0.995D+00 Coeff: -0.400D-02 0.850D-03 0.246D-01-0.428D-01-0.177D+00 0.204D+00 Coeff: 0.995D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=4.97D-07 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.14D-09 CP: 1.00D+00 1.46D+00 1.62D+00 1.31D+00 1.29D+00 CP: 1.74D+00 1.16D+00 E= -5611.76966545457 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5611.76966545457 IErMin= 8 ErrMin= 2.20D-08 ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 7.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.166D-02-0.133D-01 0.383D-01 0.111D+00-0.312D+00 Coeff-Com: -0.416D+00 0.159D+01 Coeff: 0.196D-02-0.166D-02-0.133D-01 0.383D-01 0.111D+00-0.312D+00 Coeff: -0.416D+00 0.159D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.66D-09 MaxDP=2.65D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76966545 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0118 KE= 5.546199833026D+03 PE=-3.141781262286D+04 EE= 1.121348744540D+04 Leave Link 502 at Mon Sep 24 19:01:41 2018, MaxMem= 262144000 cpu: 42.2 elap: 43.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:01:41 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:01:41 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 29.4 elap: 29.4 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 7.32792092D-03 1.40811951D-02 1.05722477D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011259 -0.000280536 0.000201073 2 6 -0.000366981 0.000299705 0.000012065 3 6 0.000225839 0.000440630 -0.000087260 4 6 -0.000019893 0.000103399 -0.000330997 5 6 0.000062544 -0.000501893 0.000368519 6 6 0.000445041 -0.000036222 0.000365590 7 16 -0.000245863 -0.000115015 -0.000398453 8 16 0.000135350 0.000046913 -0.000163619 9 6 0.000361572 -0.000152532 0.000080051 10 6 -0.000559729 0.000198235 -0.000231328 11 6 -0.000080810 0.000404159 0.000117234 12 6 -0.000276096 0.000208694 0.000311784 13 6 0.000071013 -0.000670518 -0.000501869 14 6 0.000138940 -0.000094662 -0.000017764 15 6 -0.000210269 -0.000352046 0.000478968 16 6 -0.000172386 0.000143658 -0.000297433 17 6 -0.000092834 0.000397268 0.000051663 18 6 0.000194944 0.000355043 0.000180664 19 6 0.000254549 -0.000428174 -0.000358484 20 6 0.000051619 -0.000189957 0.000002756 21 16 0.000591736 -0.000201802 -0.000041260 22 16 -0.000199653 0.000192693 -0.000021828 23 6 -0.000034342 0.000030817 0.000727034 24 6 -0.000076726 0.000341907 -0.000204871 25 6 -0.000320909 -0.000163814 -0.000328837 26 6 -0.000272866 0.000047416 -0.000163048 27 6 0.000300282 -0.000251998 0.000346991 28 6 0.000336513 -0.000247076 0.000083440 29 16 -0.000342477 0.000057855 0.000108037 30 16 0.000045873 -0.000085245 -0.000005020 31 16 -0.000005531 0.000041188 0.000088882 32 16 0.000163421 -0.000175509 -0.000066876 33 9 -0.000127197 0.000059992 0.000025153 34 9 0.000053277 -0.000030139 -0.000097834 35 9 -0.000039370 -0.000033144 -0.000036229 36 9 -0.000096513 0.000048315 -0.000063704 37 9 -0.000161435 0.000032761 -0.000042317 38 9 0.000100325 -0.000106253 -0.000078270 39 9 -0.000076120 -0.000038054 -0.000000028 40 9 0.000123143 0.000056734 0.000050941 41 9 0.000079741 -0.000010806 -0.000032236 42 9 0.000109735 0.000047478 0.000027726 43 9 -0.000063548 0.000115732 0.000030636 44 9 0.000089356 0.000115700 -0.000259020 45 9 0.000069973 0.000100382 -0.000042878 46 9 -0.000122522 0.000036162 0.000059786 47 9 0.000057726 0.000146856 0.000095672 48 9 -0.000087185 0.000095705 0.000056801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727034 RMS 0.000224769 Leave Link 716 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881503 RMS 0.000186496 Search for a local minimum. Step number 9 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18650D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 3 6 7 8 9 DE= -6.27D-05 DEPred=-7.26D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 9.2555D-01 2.5226D-01 Trust test= 8.64D-01 RLast= 8.41D-02 DXMaxT set to 5.50D-01 ITU= 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00356 0.00705 0.00787 0.00828 0.00955 Eigenvalues --- 0.01458 0.01528 0.01717 0.01777 0.01831 Eigenvalues --- 0.01836 0.01853 0.01880 0.01893 0.01917 Eigenvalues --- 0.01992 0.02008 0.02035 0.02052 0.02062 Eigenvalues --- 0.02065 0.02070 0.02073 0.02075 0.02077 Eigenvalues --- 0.02079 0.02084 0.02087 0.02090 0.02094 Eigenvalues --- 0.02099 0.02102 0.02104 0.02105 0.02107 Eigenvalues --- 0.02120 0.02131 0.02272 0.02843 0.02884 Eigenvalues --- 0.03280 0.04346 0.07278 0.09228 0.13421 Eigenvalues --- 0.14619 0.15540 0.18152 0.22903 0.24177 Eigenvalues --- 0.24944 0.24972 0.24976 0.24986 0.24989 Eigenvalues --- 0.24991 0.24992 0.24994 0.24995 0.24995 Eigenvalues --- 0.24996 0.24997 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 --- 0.25002 0.25046 0.25250 0.25418 0.25525 Eigenvalues --- 0.25799 0.25918 0.28144 0.28259 0.28443 Eigenvalues --- 0.28554 0.28668 0.28811 0.28856 0.29032 Eigenvalues --- 0.30928 0.33960 0.40300 0.41090 0.41300 Eigenvalues --- 0.41587 0.41611 0.41773 0.41849 0.41955 Eigenvalues --- 0.44610 0.44856 0.44880 0.44959 0.44997 Eigenvalues --- 0.45041 0.45092 0.45127 0.45332 0.45521 Eigenvalues --- 0.45594 0.45763 0.46241 0.46390 0.46526 Eigenvalues --- 0.48807 0.52805 0.58718 0.59040 0.59053 Eigenvalues --- 0.59113 0.59171 0.59250 0.59420 0.59456 Eigenvalues --- 0.59479 0.59512 0.59549 0.59634 0.59707 Eigenvalues --- 0.59778 0.60847 0.62756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.45984282D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -6.27D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4275178562D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 6.08D-04 Info= 0 Equed=N FErr= 4.56D-15 BErr= 6.67D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.60226 -0.50960 -0.15378 0.06112 Iteration 1 RMS(Cart)= 0.02523860 RMS(Int)= 0.00013584 Iteration 2 RMS(Cart)= 0.00025843 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001092 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64282 -0.00012 -0.00031 -0.00024 -0.00057 2.64225 R2 2.64890 -0.00022 -0.00019 -0.00014 -0.00034 2.64856 R3 2.56528 -0.00017 0.00020 -0.00044 -0.00024 2.56504 R4 2.63663 0.00026 0.00011 0.00058 0.00070 2.63733 R5 2.65332 -0.00031 -0.00045 -0.00018 -0.00062 2.65270 R6 2.56527 -0.00007 0.00024 -0.00031 -0.00007 2.56519 R7 2.63699 0.00009 0.00006 0.00024 0.00031 2.63730 R8 3.36277 0.00013 -0.00009 0.00028 0.00019 3.36297 R9 2.64325 -0.00014 -0.00012 -0.00034 -0.00046 2.64280 R10 2.56446 -0.00013 0.00029 -0.00040 -0.00011 2.56435 R11 3.36258 -0.00004 -0.00044 0.00011 -0.00034 3.36224 R12 2.56486 -0.00016 0.00024 -0.00044 -0.00020 2.56466 R13 3.93172 0.00019 -0.00027 0.00093 0.00065 3.93237 R14 3.93463 -0.00023 -0.00090 0.00044 -0.00046 3.93416 R15 2.63852 -0.00013 -0.00028 -0.00026 -0.00054 2.63798 R16 2.64187 -0.00010 0.00021 -0.00014 0.00007 2.64194 R17 3.36582 -0.00019 0.00003 -0.00028 -0.00025 3.36557 R18 2.64189 0.00016 0.00027 0.00027 0.00055 2.64244 R19 2.63898 -0.00006 -0.00038 -0.00002 -0.00040 2.63858 R20 3.36597 0.00027 0.00005 0.00087 0.00092 3.36689 R21 2.65703 -0.00033 -0.00021 -0.00031 -0.00053 2.65650 R22 2.56306 -0.00013 0.00017 -0.00038 -0.00021 2.56285 R23 2.64791 -0.00056 -0.00041 -0.00067 -0.00107 2.64685 R24 2.56480 -0.00008 0.00022 -0.00033 -0.00011 2.56469 R25 2.56484 -0.00022 0.00037 -0.00056 -0.00019 2.56464 R26 2.56358 -0.00006 0.00023 -0.00028 -0.00005 2.56353 R27 2.64019 -0.00012 -0.00036 -0.00014 -0.00051 2.63969 R28 2.64153 -0.00002 0.00017 -0.00012 0.00006 2.64158 R29 3.36540 0.00014 0.00025 0.00045 0.00070 3.36609 R30 2.64095 0.00019 -0.00006 0.00043 0.00037 2.64133 R31 2.63879 -0.00016 -0.00013 -0.00026 -0.00039 2.63840 R32 3.36475 0.00015 -0.00016 0.00073 0.00057 3.36532 R33 2.65600 -0.00027 -0.00031 -0.00013 -0.00045 2.65555 R34 2.56404 -0.00014 0.00019 -0.00043 -0.00023 2.56381 R35 2.64824 -0.00041 -0.00028 -0.00050 -0.00078 2.64747 R36 2.56477 -0.00010 0.00038 -0.00043 -0.00005 2.56472 R37 2.56462 -0.00009 0.00023 -0.00034 -0.00011 2.56451 R38 2.56298 -0.00008 0.00018 -0.00030 -0.00011 2.56287 R39 3.93368 0.00008 -0.00048 0.00049 0.00001 3.93369 R40 3.36319 0.00001 0.00005 -0.00009 -0.00005 3.36314 R41 2.63596 0.00008 -0.00025 0.00032 0.00007 2.63603 R42 2.64357 -0.00003 0.00022 -0.00014 0.00008 2.64365 R43 2.64395 -0.00011 0.00005 -0.00023 -0.00018 2.64377 R44 2.63648 0.00005 -0.00018 0.00023 0.00006 2.63654 R45 3.36290 -0.00018 -0.00052 -0.00018 -0.00070 3.36220 R46 2.65426 -0.00049 -0.00025 -0.00046 -0.00070 2.65356 R47 2.56493 -0.00013 0.00032 -0.00041 -0.00009 2.56483 R48 2.64860 -0.00037 -0.00056 -0.00038 -0.00094 2.64766 R49 2.56468 -0.00002 0.00038 -0.00025 0.00013 2.56481 R50 2.56437 -0.00009 0.00019 -0.00031 -0.00012 2.56425 R51 2.56543 -0.00011 0.00019 -0.00034 -0.00014 2.56529 R52 3.93386 0.00001 -0.00104 0.00108 0.00005 3.93391 A1 2.11136 0.00006 -0.00004 0.00027 0.00022 2.11158 A2 2.09176 -0.00011 0.00022 -0.00054 -0.00031 2.09145 A3 2.08001 0.00005 -0.00020 0.00031 0.00011 2.08012 A4 2.11242 -0.00001 -0.00015 0.00008 -0.00007 2.11236 A5 2.09354 0.00006 0.00015 0.00006 0.00022 2.09376 A6 2.07713 -0.00005 -0.00003 -0.00012 -0.00015 2.07698 A7 2.05946 0.00006 0.00023 0.00012 0.00034 2.05980 A8 2.13745 -0.00066 0.00004 -0.00270 -0.00267 2.13478 A9 2.08574 0.00059 -0.00021 0.00255 0.00237 2.08811 A10 2.11184 -0.00005 -0.00014 -0.00012 -0.00025 2.11160 A11 2.08008 -0.00003 -0.00038 0.00008 -0.00030 2.07978 A12 2.09122 0.00008 0.00049 0.00004 0.00053 2.09175 A13 2.05892 0.00003 0.00019 0.00003 0.00021 2.05913 A14 2.08851 0.00010 -0.00136 0.00097 -0.00037 2.08814 A15 2.13559 -0.00013 0.00111 -0.00102 0.00006 2.13565 A16 2.11166 -0.00009 -0.00005 -0.00023 -0.00029 2.11137 A17 2.07805 -0.00002 -0.00010 0.00003 -0.00006 2.07799 A18 2.09330 0.00011 0.00018 0.00024 0.00042 2.09371 A19 1.76771 0.00013 -0.00080 -0.00086 -0.00165 1.76606 A20 1.76024 -0.00063 0.00128 -0.00226 -0.00101 1.75924 A21 2.05714 0.00011 0.00031 0.00014 0.00045 2.05758 A22 2.11884 0.00022 -0.00120 0.00083 -0.00041 2.11843 A23 2.10633 -0.00033 0.00084 -0.00075 0.00011 2.10644 A24 2.05701 -0.00006 0.00043 -0.00041 0.00002 2.05703 A25 2.12224 0.00069 0.00050 0.00279 0.00331 2.12556 A26 2.10269 -0.00063 -0.00078 -0.00259 -0.00339 2.09929 A27 2.11220 -0.00000 0.00002 0.00002 0.00005 2.11225 A28 2.09429 -0.00001 0.00014 -0.00014 -0.00000 2.09429 A29 2.07670 0.00001 -0.00017 0.00012 -0.00005 2.07665 A30 2.11380 -0.00009 -0.00027 -0.00022 -0.00050 2.11330 A31 2.09238 -0.00001 0.00013 -0.00016 -0.00004 2.09235 A32 2.07697 0.00010 0.00018 0.00035 0.00053 2.07751 A33 2.11341 0.00009 -0.00015 0.00038 0.00023 2.11365 A34 2.09201 0.00008 -0.00016 0.00017 0.00001 2.09202 A35 2.07772 -0.00017 0.00030 -0.00052 -0.00022 2.07750 A36 2.11255 -0.00004 -0.00030 0.00008 -0.00022 2.11233 A37 2.09435 0.00005 0.00033 -0.00002 0.00031 2.09466 A38 2.07628 -0.00001 -0.00003 -0.00006 -0.00010 2.07618 A39 2.05586 0.00011 0.00055 0.00019 0.00073 2.05659 A40 2.08929 0.00031 0.00117 0.00126 0.00241 2.09170 A41 2.13620 -0.00041 -0.00160 -0.00117 -0.00277 2.13343 A42 2.05663 0.00006 0.00059 -0.00000 0.00059 2.05722 A43 2.10330 0.00019 0.00004 0.00092 0.00096 2.10426 A44 2.12261 -0.00025 -0.00057 -0.00101 -0.00158 2.12103 A45 2.11335 -0.00004 -0.00041 -0.00009 -0.00049 2.11285 A46 2.09381 0.00003 0.00021 0.00003 0.00023 2.09404 A47 2.07602 0.00001 0.00020 0.00006 0.00025 2.07627 A48 2.11360 -0.00003 -0.00010 -0.00004 -0.00014 2.11345 A49 2.09363 -0.00012 -0.00017 -0.00050 -0.00067 2.09297 A50 2.07595 0.00015 0.00028 0.00052 0.00080 2.07675 A51 2.11446 -0.00007 -0.00051 -0.00004 -0.00056 2.11390 A52 2.09202 0.00005 0.00031 0.00004 0.00035 2.09237 A53 2.07662 0.00002 0.00021 0.00006 0.00027 2.07688 A54 2.11222 -0.00002 -0.00008 -0.00001 -0.00009 2.11214 A55 2.09415 -0.00001 0.00007 -0.00014 -0.00007 2.09408 A56 2.07682 0.00003 0.00000 0.00015 0.00016 2.07697 A57 1.75969 0.00088 -0.00179 0.00487 0.00306 1.76275 A58 1.76236 0.00060 0.00149 0.00144 0.00289 1.76525 A59 2.09527 -0.00052 -0.00218 -0.00095 -0.00312 2.09215 A60 2.12785 0.00044 0.00202 0.00099 0.00298 2.13083 A61 2.05935 0.00009 0.00015 0.00023 0.00038 2.05973 A62 2.05923 0.00006 -0.00006 0.00011 0.00004 2.05927 A63 2.13610 0.00002 0.00129 -0.00059 0.00069 2.13679 A64 2.08745 -0.00008 -0.00130 0.00064 -0.00065 2.08680 A65 2.11131 -0.00003 -0.00018 -0.00008 -0.00026 2.11105 A66 2.09424 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-2.17147 D23 -0.02462 -0.00001 -0.00105 0.00064 -0.00041 -0.02504 D24 3.13664 0.00011 0.00270 0.00187 0.00458 3.14123 D25 3.12671 -0.00002 0.00073 -0.00014 0.00059 3.12730 D26 0.00479 0.00011 0.00448 0.00110 0.00559 0.01038 D27 2.11368 0.00001 -0.00185 -0.00031 -0.00217 2.11151 D28 -1.04790 -0.00011 -0.00566 -0.00158 -0.00724 -1.05515 D29 1.69682 -0.00000 0.00308 -0.00759 -0.00448 1.69234 D30 -1.40493 0.00003 0.00438 0.00225 0.00656 -1.39837 D31 -0.00299 0.00011 0.00033 0.00234 0.00267 -0.00031 D32 3.13642 0.00008 -0.00150 0.00420 0.00270 3.13912 D33 -3.09971 0.00001 0.00179 -0.00319 -0.00139 -3.10111 D34 0.03970 -0.00003 -0.00003 -0.00133 -0.00136 0.03833 D35 0.01899 -0.00010 -0.00083 -0.00151 -0.00233 0.01665 D36 -3.13101 -0.00014 0.00326 -0.00589 -0.00262 -3.13363 D37 3.11605 0.00001 -0.00233 0.00402 0.00169 3.11774 D38 -0.03394 -0.00003 0.00176 -0.00036 0.00140 -0.03255 D39 -1.63605 0.00011 0.01057 0.00369 0.01424 -1.62181 D40 1.55166 -0.00001 0.01209 -0.00201 0.01006 1.56172 D41 0.01686 -0.00002 -0.00266 0.00161 -0.00105 0.01581 D42 -3.13450 0.00014 -0.00273 0.00591 0.00318 -3.13132 D43 3.10514 -0.00008 0.00051 -0.00298 -0.00247 3.10267 D44 -0.04622 0.00008 0.00044 0.00132 0.00176 -0.04446 D45 -0.00086 0.00004 0.00216 -0.00077 0.00139 0.00053 D46 3.13684 -0.00001 0.00026 -0.00190 -0.00164 3.13521 D47 -3.08977 0.00005 -0.00102 0.00360 0.00258 -3.08719 D48 0.04794 0.00000 -0.00291 0.00247 -0.00045 0.04749 D49 1.26040 0.00001 -0.02655 0.00099 -0.02558 1.23481 D50 -1.93588 -0.00003 -0.02326 -0.00365 -0.02693 -1.96281 D51 -0.00603 -0.00008 -0.00103 -0.00123 -0.00227 -0.00830 D52 3.13941 -0.00003 0.00084 -0.00011 0.00073 3.14014 D53 3.13772 -0.00004 0.00078 -0.00307 -0.00230 3.13543 D54 -0.00002 0.00000 0.00265 -0.00195 0.00070 0.00068 D55 -0.02653 0.00006 0.00206 -0.00047 0.00158 -0.02495 D56 3.12475 -0.00010 0.00214 -0.00475 -0.00261 3.12213 D57 3.12339 0.00010 -0.00200 0.00387 0.00187 3.12526 D58 -0.00852 -0.00006 -0.00192 -0.00040 -0.00232 -0.01084 D59 0.00230 -0.00007 -0.00065 -0.00275 -0.00340 -0.00110 D60 -3.13433 -0.00006 0.00108 -0.00217 -0.00109 -3.13543 D61 3.08035 0.00007 0.00117 0.00212 0.00331 3.08365 D62 -0.05628 0.00008 0.00290 0.00269 0.00561 -0.05067 D63 -0.01844 0.00010 0.00097 0.00247 0.00344 -0.01500 D64 3.12711 0.00013 -0.00166 0.00647 0.00481 3.13192 D65 -3.09466 -0.00008 -0.00102 -0.00263 -0.00364 -3.09830 D66 0.05088 -0.00005 -0.00365 0.00137 -0.00227 0.04861 D67 2.05105 -0.00020 -0.01177 -0.00595 -0.01772 2.03333 D68 -1.15712 -0.00003 -0.00976 -0.00080 -0.01057 -1.16769 D69 -0.01775 0.00009 0.00231 -0.00101 0.00130 -0.01645 D70 3.13853 -0.00009 0.00169 -0.00589 -0.00420 3.13433 D71 -3.12142 0.00015 0.00059 0.00166 0.00225 -3.11917 D72 0.03486 -0.00003 -0.00003 -0.00323 -0.00325 0.03161 D73 0.00160 -0.00006 -0.00198 0.00073 -0.00126 0.00034 D74 -3.13859 -0.00001 -0.00082 0.00035 -0.00046 -3.13905 D75 3.10483 -0.00011 -0.00023 -0.00192 -0.00215 3.10268 D76 -0.03535 -0.00006 0.00094 -0.00230 -0.00136 -0.03671 D77 -1.57852 -0.00024 0.00670 -0.01233 -0.00564 -1.58416 D78 1.60244 -0.00019 0.00488 -0.00958 -0.00470 1.59774 D79 0.00608 0.00005 0.00120 0.00118 0.00238 0.00846 D80 -3.13691 -0.00000 0.00005 0.00155 0.00160 -3.13531 D81 -3.14042 0.00004 -0.00051 0.00061 0.00010 -3.14032 D82 -0.00023 -0.00001 -0.00167 0.00098 -0.00069 -0.00091 D83 0.02680 -0.00012 -0.00187 -0.00062 -0.00248 0.02432 D84 -3.12936 0.00006 -0.00125 0.00422 0.00297 -3.12638 D85 -3.11871 -0.00014 0.00073 -0.00458 -0.00384 -3.12255 D86 0.00832 0.00003 0.00135 0.00026 0.00161 0.00993 D87 -1.66405 0.00028 -0.00706 -0.00861 -0.01572 -1.67978 D88 2.13138 -0.00024 0.00808 -0.00750 0.00056 2.13194 D89 -1.05178 -0.00005 0.00785 0.00043 0.00825 -1.04353 D90 3.12716 0.00019 -0.00008 0.00778 0.00769 3.13485 D91 -0.03038 0.00013 0.00213 0.00315 0.00528 -0.02510 D92 0.02552 -0.00001 0.00010 0.00014 0.00025 0.02577 D93 -3.13202 -0.00007 0.00231 -0.00448 -0.00217 -3.13419 D94 -3.12254 -0.00015 0.00060 -0.00815 -0.00757 -3.13011 D95 0.02543 -0.00011 -0.00197 -0.00376 -0.00574 0.01969 D96 -0.02169 0.00002 0.00032 -0.00041 -0.00009 -0.02178 D97 3.12628 0.00007 -0.00225 0.00398 0.00173 3.12801 D98 0.01872 0.00016 0.00202 0.00376 0.00578 0.02450 D99 -3.12682 -0.00003 0.00189 -0.00299 -0.00111 -3.12793 D100 3.12985 0.00021 -0.00080 0.00973 0.00893 3.13878 D101 -0.01569 0.00002 -0.00093 0.00298 0.00204 -0.01366 D102 -0.01490 -0.00015 -0.00160 -0.00403 -0.00563 -0.02053 D103 3.13550 -0.00002 -0.00069 0.00112 0.00043 3.13593 D104 -3.12690 -0.00019 0.00110 -0.00981 -0.00871 -3.13561 D105 0.02349 -0.00007 0.00202 -0.00466 -0.00265 0.02085 D106 1.03922 0.00001 0.00575 0.00499 0.01072 1.04993 D107 -2.13332 0.00005 0.00290 0.01104 0.01392 -2.11939 D108 -0.00741 0.00008 0.00057 0.00215 0.00271 -0.00470 D109 3.12546 -0.00005 -0.00034 -0.00295 -0.00329 3.12217 D110 -3.13321 0.00013 -0.00162 0.00673 0.00510 -3.12811 D111 -0.00034 0.00001 -0.00253 0.00163 -0.00090 -0.00124 D112 -0.00041 -0.00010 -0.00141 -0.00158 -0.00300 -0.00341 D113 -3.13808 0.00009 -0.00128 0.00513 0.00384 -3.13424 D114 3.13483 -0.00015 0.00115 -0.00595 -0.00481 3.13002 D115 -0.00283 0.00004 0.00128 0.00076 0.00203 -0.00080 D116 1.41091 -0.00018 -0.00524 0.00344 -0.00180 1.40911 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.123132 0.001800 NO RMS Displacement 0.025258 0.001200 NO Predicted change in Energy=-3.238025D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294366 -0.540858 -4.426948 2 6 0 0.394412 1.564381 -3.780756 3 6 0 -1.829137 0.569295 -3.766191 4 6 0 0.068528 -0.601943 -4.748122 5 6 0 0.934331 0.444617 -4.415072 6 6 0 -0.971189 1.627117 -3.461835 7 16 0 -3.556283 0.690600 -3.354794 8 16 0 2.669985 0.405319 -4.804414 9 6 0 3.411686 -0.608144 -2.106560 10 6 0 3.644032 0.389706 0.547491 11 6 0 4.626455 -0.114906 -1.627234 12 6 0 2.315078 -0.600994 -1.239407 13 6 0 2.425906 -0.096288 0.062443 14 6 0 4.742554 0.373689 -0.314237 15 6 0 -3.661523 -0.351029 -0.551909 16 6 0 -3.432590 0.580744 2.126778 17 6 0 -4.748079 -0.402637 0.324422 18 6 0 -2.457564 0.169687 -0.068832 19 6 0 -2.349111 0.641477 1.245852 20 6 0 -4.633572 0.052985 1.648823 21 16 0 3.792444 1.089258 2.179360 22 16 0 3.583226 -0.611588 3.361088 23 6 0 1.851013 -0.540054 3.763139 24 6 0 -0.917020 -0.484766 4.402209 25 6 0 1.015767 -1.606317 3.429580 26 6 0 1.290984 0.544325 4.446936 27 6 0 -0.073487 0.571078 4.764016 28 6 0 -0.352667 -1.577350 3.743162 29 16 0 3.268571 -1.285474 -3.747486 30 16 0 -3.288777 1.215792 3.784321 31 16 0 -2.653800 -0.493731 4.788288 32 16 0 -3.816357 -1.018277 -2.196201 33 9 0 2.074921 1.593563 4.802804 34 9 0 -0.579598 1.645333 5.420613 35 9 0 5.943583 0.841666 0.108593 36 9 0 -1.164821 1.154739 1.665004 37 9 0 -1.371616 0.229220 -0.880705 38 9 0 -1.450942 2.729017 -2.831327 39 9 0 1.196590 2.607650 -3.447966 40 9 0 -5.935319 -0.906421 -0.096668 41 9 0 -5.713156 -0.023399 2.466123 42 9 0 -1.133000 -2.626941 3.379534 43 9 0 1.518635 -2.682902 2.773666 44 9 0 1.328926 -0.088612 0.861465 45 9 0 1.116962 -1.079707 -1.660449 46 9 0 5.718568 -0.104463 -2.431265 47 9 0 -2.099361 -1.582849 -4.756598 48 9 0 0.550177 -1.701605 -5.380733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775169 0.000000 3 C 1.398219 2.436099 0.000000 4 C 1.401558 2.394777 2.436620 0.000000 5 C 2.436882 1.395615 2.841363 1.398508 0.000000 6 C 2.394995 1.403749 1.395598 2.775653 2.436796 7 S 2.789672 4.068528 1.779605 4.092833 4.620640 8 S 4.093142 2.751278 4.620269 2.790219 1.779220 9 C 5.247443 4.077591 5.622007 4.260821 3.546100 10 C 7.070981 5.538377 6.971060 6.466152 5.654426 11 C 6.563228 5.036651 6.835052 5.545435 4.660138 12 C 4.815820 3.851787 4.992868 4.166302 3.617266 13 C 5.847452 4.653491 5.762537 5.380934 4.750318 14 C 7.361738 5.686901 7.425723 6.515958 5.596824 15 C 4.544820 5.526740 3.812642 5.620003 6.056315 16 C 6.984362 7.107211 6.107231 7.805179 7.866660 17 C 5.875607 6.867813 5.118397 6.997865 7.447847 18 C 4.566298 4.884396 3.771614 5.373295 5.519995 19 C 5.889912 5.800471 5.039460 6.581701 6.547198 20 C 6.958300 7.552832 6.119951 7.966152 8.241708 21 S 8.495659 6.877162 8.198909 8.044732 7.216017 22 S 9.189636 8.118456 9.026974 8.838127 8.282565 23 C 8.773309 7.966222 8.453696 8.696128 8.288126 24 C 8.837395 8.536965 8.286480 9.203998 9.057356 25 C 8.258145 7.901162 8.037779 8.293421 8.108732 26 C 9.306314 8.339022 8.785854 9.346519 8.869743 27 C 9.338135 8.615029 8.709004 9.585245 9.235115 28 C 8.289259 8.187670 7.948486 8.557495 8.503029 29 S 4.672956 4.047663 5.424679 3.421808 2.981202 30 S 8.630668 8.421270 7.717431 9.347633 9.255237 31 S 9.315087 9.325017 8.659630 9.917958 9.922551 32 S 3.400676 5.187631 2.989030 4.666687 5.443573 33 F 10.054659 8.746570 9.471983 10.003302 9.358967 34 F 10.112606 9.253132 9.333626 10.434246 10.023693 35 F 8.652770 6.814886 8.689264 7.758091 6.761199 36 F 6.324848 5.679377 5.502902 6.762785 6.471324 37 F 3.629714 3.648535 2.941259 4.209722 4.225582 38 F 3.641786 2.379732 2.383569 4.132576 3.662821 39 F 4.132357 1.357443 3.662128 3.642035 2.383859 40 F 6.357940 7.729351 5.701217 7.600981 8.225936 41 F 8.204139 8.879579 7.367403 9.263256 9.579090 42 F 8.082014 8.436227 7.858875 8.461860 8.629265 43 F 8.021856 7.890738 8.034556 7.937915 7.861345 44 F 5.920600 5.015568 5.641046 5.772311 5.318071 45 F 3.709229 3.465398 3.979052 3.295633 3.153548 46 F 7.304413 5.740454 7.694402 6.126848 5.208254 47 F 1.357362 4.132339 2.384460 2.379494 3.664771 48 F 2.378945 3.640172 3.663996 1.356997 2.384606 6 7 8 9 10 6 C 0.000000 7 S 2.751587 0.000000 8 S 4.068594 6.399155 0.000000 9 C 5.103211 7.197042 2.975844 0.000000 10 C 6.237480 8.195297 5.439844 2.844939 0.000000 11 C 6.142803 8.401815 3.767344 1.395959 2.439102 12 C 4.550079 6.373064 3.721277 1.398054 2.437336 13 C 5.189501 6.934211 4.898723 2.436869 1.398318 14 C 6.642689 8.843987 4.945527 2.438776 1.396274 15 C 4.429292 2.992028 7.664454 7.246608 7.424857 16 C 6.195643 5.484067 9.236537 8.135030 7.253222 17 C 5.720187 4.018977 9.054580 8.516670 8.432384 18 C 3.980689 3.503724 6.983768 6.261425 6.136590 19 C 5.003246 4.756639 7.864656 6.781371 6.038945 20 C 6.481494 5.157837 9.752453 8.903155 8.357335 21 S 7.403011 9.208125 7.106391 4.625501 1.781683 22 S 8.503340 9.887940 8.279103 5.470340 2.987075 23 C 8.053677 9.023211 8.658373 6.074019 3.797336 24 C 8.142860 8.277577 9.920724 7.817735 6.035458 25 C 7.867318 8.497482 8.636074 6.114378 4.381589 26 C 8.296899 9.186097 9.354595 6.983829 4.557018 27 C 8.341806 8.835113 9.955349 7.793703 5.624227 28 C 7.909688 8.110963 9.280542 7.023458 5.482265 29 S 5.151733 7.116018 2.081870 1.780982 4.625368 30 S 7.618870 7.163404 10.484755 9.106340 7.695669 31 S 8.682955 8.278097 11.007766 9.183797 7.643789 32 S 4.085942 2.080922 7.134566 7.240225 8.072650 33 F 8.808188 9.953502 9.698694 7.373857 4.692449 34 F 8.891095 9.315575 10.800399 8.812880 6.569854 35 F 7.821699 10.112632 5.919839 3.663244 2.384289 36 F 5.152195 5.579685 7.557826 6.186830 4.995916 37 F 2.962548 3.332680 5.635694 5.008381 5.217493 38 F 1.357161 2.976847 5.125884 5.941976 6.545804 39 F 2.379266 5.125774 2.976761 4.128844 5.183910 40 F 6.510434 4.338857 9.896201 9.565309 9.688078 41 F 7.768599 6.248597 11.105024 10.223213 9.560793 42 F 8.057762 7.888571 9.520205 7.404521 6.319863 43 F 7.978532 8.642530 8.263778 5.630708 4.349033 44 F 5.188948 6.499944 5.843337 3.662919 2.384761 45 F 3.864229 5.276742 3.808109 2.384773 3.663367 46 F 6.986652 9.354565 3.896868 2.383450 3.663453 47 F 3.640476 3.042408 5.167374 6.192285 8.062934 48 F 4.132447 5.166245 3.043823 4.483759 7.006380 11 12 13 14 15 11 C 0.000000 12 C 2.393566 0.000000 13 C 2.774486 1.400651 0.000000 14 C 1.405761 2.774633 2.393663 0.000000 15 C 8.360781 6.021203 6.123652 8.438614 0.000000 16 C 8.917665 6.764864 6.248346 8.534308 2.845343 17 C 9.579856 7.236925 7.185300 9.543724 1.396862 18 C 7.258990 4.974163 4.892469 7.207186 1.397865 19 C 7.581903 5.429079 4.974489 7.266175 2.437096 20 C 9.823891 7.553363 7.237065 9.584790 2.439534 21 S 4.078693 4.089930 2.784651 2.762747 8.068202 22 S 5.120389 4.772092 3.533551 3.977792 8.238072 23 C 6.077825 5.024394 3.771284 5.081430 7.003101 24 C 8.198847 6.502906 5.491779 7.417047 5.665109 25 C 6.390050 4.949578 3.950480 5.641412 6.269374 26 C 6.960998 5.890248 4.574081 5.883131 7.093478 27 C 7.962921 6.566588 5.366296 7.001562 6.479456 28 C 7.468035 5.735514 4.843728 6.799288 5.558779 29 S 2.776607 2.769139 4.079192 4.088110 7.688375 30 S 9.680216 7.742205 6.944893 9.055915 4.625664 31 S 9.711053 7.812448 6.949459 9.027416 5.436320 32 S 8.510046 6.219652 6.702044 8.873236 1.781261 33 F 7.125629 6.432889 5.044781 5.898175 8.084626 34 F 8.937202 7.601381 6.385632 7.926594 7.011045 35 F 2.379696 4.130911 3.640871 1.356562 9.701384 36 F 6.781571 4.860853 4.126329 6.278894 3.662726 37 F 6.054138 3.796002 3.926406 6.142055 2.385051 38 F 6.817074 5.273148 5.602339 7.088209 4.423697 39 F 4.742504 4.052671 4.598421 5.233039 6.382961 40 F 10.701412 8.334758 8.401888 10.756533 2.384503 41 F 11.120769 8.860987 8.486891 10.826354 3.664022 42 F 8.034262 6.109690 5.483895 7.561075 5.198985 43 F 5.968340 4.590579 3.855443 5.410319 6.582638 44 F 4.131345 2.376697 1.357151 3.639897 5.193368 45 F 3.639847 1.357175 2.376721 4.131533 4.959209 46 F 1.356203 3.640167 4.130408 2.379714 9.569686 47 F 7.562035 5.729044 6.775770 8.388946 4.651574 48 F 5.763888 4.634307 5.976919 6.895814 6.548283 16 17 18 19 20 16 C 0.000000 17 C 2.438449 0.000000 18 C 2.437283 2.393462 0.000000 19 C 1.397729 2.773852 1.400979 0.000000 20 C 1.396183 1.405255 2.774701 2.393214 0.000000 21 S 7.243099 8.866063 6.705414 6.228214 8.506061 22 S 7.222663 8.869929 6.990414 6.421606 8.419577 23 C 5.643610 7.442558 5.809610 5.037241 6.846304 24 C 3.555417 5.595721 4.774075 3.644433 4.656508 25 C 5.125272 6.656784 5.239953 4.598223 6.151375 26 C 5.262757 7.373068 5.880827 4.848368 6.570481 27 C 4.270679 6.519964 5.403828 4.190573 5.546821 28 C 4.093408 5.690991 4.691911 3.891727 5.036903 29 S 9.104687 9.034740 6.959786 7.759183 9.662065 30 S 1.780848 4.088983 4.078240 2.767063 2.778660 31 S 2.973995 4.931571 4.906143 3.732343 3.751617 32 S 4.625180 2.756929 2.789853 4.093327 4.074267 33 F 6.206416 8.402026 6.804681 5.755904 7.571318 34 F 4.485785 6.895040 5.986510 4.644086 5.761656 35 F 9.594466 10.765989 8.429846 8.372706 10.717767 36 F 2.384425 4.130655 2.376488 1.357081 3.639554 37 F 3.662804 3.640339 1.357190 2.376488 4.131576 38 F 5.755416 5.535081 3.898055 4.667753 6.112448 39 F 7.524323 7.657143 5.542116 6.202399 8.154408 40 F 3.663198 1.356708 3.640545 4.130283 2.379442 41 F 2.383510 2.379512 4.130636 3.639769 1.356214 42 F 4.140864 5.229726 4.633231 4.088286 4.736177 43 F 5.965273 7.104231 5.659259 5.324018 6.826419 44 F 4.972031 6.108765 3.907643 3.769448 6.015926 45 F 6.148058 6.228711 4.107489 4.839703 6.730744 46 F 10.246413 10.827438 8.515009 8.897475 11.128284 47 F 7.337541 5.850246 5.017454 6.406201 7.080085 48 F 8.799674 7.893518 6.384711 7.603126 8.908675 21 22 23 24 25 21 S 0.000000 22 S 2.081618 0.000000 23 C 2.988673 1.779697 0.000000 24 C 5.440373 4.620847 2.841386 0.000000 25 C 4.066831 2.754273 1.394925 2.437120 0.000000 26 C 3.419965 2.787396 1.398960 2.436454 2.394999 27 C 4.679143 4.091266 2.437226 1.399021 2.776373 28 C 5.170901 4.070618 2.435691 1.395198 1.404203 29 S 6.406348 7.147375 7.679493 9.196621 7.529167 30 S 7.261928 7.123402 5.431472 2.983104 5.159384 31 S 7.132070 6.399319 4.620219 1.779197 4.068127 32 S 9.026688 9.262974 8.237811 7.227019 7.439397 33 F 3.175952 3.035823 2.383980 3.664920 3.639613 34 F 5.470804 5.163763 3.664834 2.385021 4.133115 35 F 2.996127 4.273401 5.658090 8.201368 6.426893 36 F 4.984308 5.342337 4.045955 3.200261 3.936004 37 F 6.063925 6.576491 5.704596 5.350291 5.258075 38 F 7.435650 8.651503 8.067014 7.933316 8.004919 39 F 6.380499 7.900807 7.895337 8.698024 8.067891 40 F 10.187857 10.131422 8.698236 6.752852 7.825720 41 F 9.574793 9.357865 7.691933 5.192707 6.979419 42 F 6.285742 5.128818 3.661501 2.383575 2.379365 43 F 4.444390 2.982942 2.383554 3.662836 1.357252 44 F 3.032020 3.406389 2.982631 4.211660 2.999452 45 F 5.158173 5.614039 5.499579 6.422372 5.118199 46 F 5.137391 6.194209 7.315625 9.532682 7.662990 47 F 9.484779 9.956504 9.448746 9.299864 8.758886 48 F 8.686553 9.317025 9.308693 9.966911 8.823121 26 27 28 29 30 26 C 0.000000 27 C 1.401084 0.000000 28 C 2.774598 2.394959 0.000000 29 S 8.625983 9.330692 8.325165 0.000000 30 S 4.675910 3.422506 4.052662 10.294818 0.000000 31 S 4.093336 2.791492 2.749860 10.419251 2.081733 32 S 8.523962 8.061002 6.898242 7.257692 6.405939 33 F 1.357240 2.379629 4.131672 9.100611 5.472593 34 F 2.378937 1.356942 3.640196 10.365910 3.193995 35 F 6.368384 7.612576 7.661886 5.152646 9.944215 36 F 3.760682 3.336997 3.527413 7.409768 3.001070 37 F 5.964268 5.802145 5.067751 5.660749 5.139193 38 F 8.078623 8.015193 7.935673 6.263329 7.030952 39 F 8.160619 8.555546 8.463258 4.420320 8.623327 40 F 8.658433 7.756954 6.808851 9.908772 5.154615 41 F 7.300952 6.118789 5.725420 10.994235 3.025038 42 F 4.131825 3.642347 1.357493 8.483383 4.424684 43 F 3.642342 4.133368 2.379903 6.894963 6.271558 44 F 3.641106 4.199031 3.653529 5.141705 5.618518 45 F 6.322019 6.739141 5.621963 3.004578 7.370575 46 F 8.205735 9.261551 8.783669 3.021541 11.023105 47 F 10.036152 9.969236 8.677378 5.470049 9.066113 48 F 10.108218 10.414892 9.169298 3.198488 10.356012 31 32 33 34 35 31 S 0.000000 32 S 7.099984 0.000000 33 F 5.168928 9.513934 0.000000 34 F 3.045939 8.694095 2.725957 0.000000 35 F 9.879161 10.199407 6.129234 8.450760 0.000000 36 F 3.832677 5.163482 4.531477 3.832463 7.283532 37 F 5.856973 3.043606 6.785450 6.506865 7.407155 38 F 8.360113 4.476694 8.485336 8.368281 8.178278 39 F 9.606245 6.312203 8.359130 9.095746 6.188841 40 F 5.899277 2.985055 9.716928 8.101580 12.008592 41 F 3.869537 5.130779 8.290282 6.153624 11.924171 42 F 2.974560 6.393515 5.488999 4.767032 8.532779 43 F 5.124488 7.478817 4.766027 5.490222 6.253428 44 F 5.607688 6.057024 4.349756 5.237831 4.767315 45 F 7.493212 4.962705 7.059582 7.774677 5.487938 46 F 11.062099 9.581499 8.275942 10.216687 2.719683 47 F 9.622808 3.134079 10.903963 10.784548 9.707591 48 F 10.730023 5.447458 10.811448 11.364307 8.104922 36 37 38 39 40 36 F 0.000000 37 F 2.716613 0.000000 38 F 4.772547 3.171782 0.000000 39 F 5.816328 4.340904 2.721103 0.000000 40 F 5.487214 4.767785 6.387832 8.628095 0.000000 41 F 4.766251 5.487626 7.335205 9.468023 2.719740 42 F 4.152316 5.134611 8.207446 8.913063 6.173042 43 F 4.812230 5.494401 8.338058 8.173271 8.182673 44 F 2.900064 3.229412 5.413263 5.085129 7.372659 45 F 4.610631 2.917929 4.740408 4.098556 7.225657 46 F 8.108394 7.265418 7.719491 5.370058 11.912455 47 F 7.043062 4.340018 4.766477 5.489636 6.073474 48 F 7.793736 5.260382 5.489477 4.766877 8.403292 41 42 43 44 45 41 F 0.000000 42 F 5.347016 0.000000 43 F 7.711442 2.720546 0.000000 44 F 7.222887 4.341067 3.228443 0.000000 45 F 8.049527 5.732163 4.732120 2.717949 0.000000 46 F 12.436852 9.331252 7.167922 5.487375 4.766554 47 F 8.225515 8.259578 8.426440 6.748965 4.492664 48 F 10.179335 8.968367 8.270132 6.494092 3.814251 46 47 48 46 F 0.000000 47 F 8.289320 0.000000 48 F 6.161371 2.724647 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.49D-03 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 6 0 3.429155 3.091644 -0.499841 2 6 0 3.573960 1.267871 1.586891 3 6 0 2.599040 3.275396 0.610187 4 6 0 4.309772 2.003549 -0.570032 5 6 0 4.382508 1.068114 0.467029 6 6 0 2.694195 2.359365 1.658770 7 16 0 1.479004 4.651941 0.743000 8 16 0 5.486152 -0.326515 0.415999 9 6 0 3.379449 -2.154143 -0.621893 10 6 0 1.086223 -3.524782 0.355932 11 6 0 3.473123 -3.461674 -0.142007 12 6 0 2.122491 -1.542174 -0.611551 13 6 0 0.996231 -2.211821 -0.116644 14 6 0 2.339145 -4.140735 0.336672 15 6 0 -1.089571 3.542178 -0.316752 16 6 0 -3.406309 2.164620 0.594860 17 6 0 -2.350291 4.141722 -0.365312 18 6 0 -1.004035 2.242475 0.190674 19 6 0 -2.142807 1.569746 0.652601 20 6 0 -3.495151 3.459493 0.080332 21 16 0 -0.321599 -4.373430 1.043120 22 16 0 -1.472837 -4.679647 -0.663929 23 6 0 -2.586523 -3.293966 -0.580779 24 6 0 -4.362954 -1.077592 -0.506902 25 6 0 -2.645498 -2.385638 -1.637792 26 6 0 -3.448288 -3.097177 0.503530 27 6 0 -4.325812 -2.005528 0.539432 28 6 0 -3.521595 -1.288923 -1.599619 29 16 0 4.797674 -1.306572 -1.286842 30 16 0 -4.839097 1.309653 1.217411 31 16 0 -5.464025 0.319969 -0.504100 32 16 0 0.326578 4.401664 -0.971501 33 9 0 -3.431623 -3.968771 1.543793 34 9 0 -5.139659 -1.845421 1.613355 35 9 0 2.477829 -5.411125 0.791795 36 9 0 -2.008182 0.315563 1.153170 37 9 0 0.198319 1.615445 0.246724 38 9 0 1.915217 2.506748 2.760296 39 9 0 3.619345 0.389911 2.621190 40 9 0 -2.484473 5.399305 -0.856366 41 9 0 -4.699594 4.078611 0.007342 42 9 0 -3.529703 -0.417209 -2.640212 43 9 0 -1.833667 -2.543094 -2.714023 44 9 0 -0.199499 -1.569978 -0.105310 45 9 0 1.983486 -0.275074 -1.077447 46 9 0 4.671209 -4.097149 -0.135148 47 9 0 3.379716 3.970767 -1.532861 48 9 0 5.091461 1.855346 -1.669322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0571661 0.0471750 0.0294775 Leave Link 202 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9048.0075781195 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:02:11 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000700 0.000346 0.000340 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56134761290 Leave Link 401 at Mon Sep 24 19:02:26 2018, MaxMem= 262144000 cpu: 14.5 elap: 14.6 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76620047104 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76620047104 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 GapD= 0.650 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.39D-04 MaxDP=6.14D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 2.39D-04 CP: 1.00D+00 E= -5611.76922007991 Delta-E= -0.003019608865 Rises=F Damp=F DIIS: error= 7.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76922007991 IErMin= 2 ErrMin= 7.36D-04 ErrMax= 7.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03 Coeff-Com: -0.460D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.457D+00 0.146D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=3.28D-03 DE=-3.02D-03 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 1.51D+00 E= -5611.76967740929 Delta-E= -0.000457329377 Rises=F Damp=F DIIS: error= 8.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76967740929 IErMin= 3 ErrMin= 8.92D-05 ErrMax= 8.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 1.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.387D+00 0.128D+01 Coeff: 0.102D+00-0.387D+00 0.128D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=6.21D-04 DE=-4.57D-04 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 9.36D-06 CP: 1.00D+00 1.56D+00 1.48D+00 E= -5611.76968993966 Delta-E= -0.000012530372 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76968993966 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-01-0.124D+00 0.308D-01 0.105D+01 Coeff: 0.382D-01-0.124D+00 0.308D-01 0.105D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=2.23D-04 DE=-1.25D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -5611.76969840160 Delta-E= -0.000008461946 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76969840160 IErMin= 1 ErrMin= 8.78D-06 ErrMax= 8.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 6.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=2.23D-04 DE=-8.46D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 E= -5611.76969855667 Delta-E= -0.000000155069 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76969855667 IErMin= 2 ErrMin= 5.71D-06 ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 6.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D+00 0.841D+00 Coeff: 0.159D+00 0.841D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=3.28D-05 DE=-1.55D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.41D-07 CP: 1.00D+00 1.12D+00 E= -5611.76969859466 Delta-E= -0.000000037988 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76969859466 IErMin= 3 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D+00-0.456D-01 0.132D+01 Coeff: -0.275D+00-0.456D-01 0.132D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=3.39D-05 DE=-3.80D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.49D+00 1.42D+00 E= -5611.76969861158 Delta-E= -0.000000016920 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76969861158 IErMin= 4 ErrMin= 8.31D-07 ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 4.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01-0.680D-01 0.238D-02 0.108D+01 Coeff: -0.175D-01-0.680D-01 0.238D-02 0.108D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=8.62D-06 DE=-1.69D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.55D+00 1.57D+00 1.24D+00 E= -5611.76969861256 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76969861256 IErMin= 5 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.276D-02-0.133D+00 0.160D+00 0.951D+00 Coeff: 0.242D-01-0.276D-02-0.133D+00 0.160D+00 0.951D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=2.18D-06 DE=-9.75D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.56D+00 1.59D+00 1.38D+00 1.12D+00 E= -5611.76969861261 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76969861261 IErMin= 6 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.115D-01 0.429D-01-0.186D+00-0.329D+00 0.147D+01 Coeff: -0.648D-02 0.115D-01 0.429D-01-0.186D+00-0.329D+00 0.147D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.01D-06 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.57D+00 1.60D+00 1.44D+00 1.35D+00 CP: 1.63D+00 E= -5611.76969861266 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76969861266 IErMin= 7 ErrMin= 3.51D-08 ErrMax= 3.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 4.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.258D-02 0.208D-01-0.462D-01-0.157D+00 0.223D+00 Coeff-Com: 0.960D+00 Coeff: -0.375D-02 0.258D-02 0.208D-01-0.462D-01-0.157D+00 0.223D+00 Coeff: 0.960D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=9.11D-09 MaxDP=3.45D-07 DE=-5.82D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76969861 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0118 KE= 5.546206108319D+03 PE=-3.142111450075D+04 EE= 1.121513111570D+04 Leave Link 502 at Mon Sep 24 19:03:06 2018, MaxMem= 262144000 cpu: 38.5 elap: 39.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:03:06 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:03:06 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:03:35 2018, MaxMem= 262144000 cpu: 28.6 elap: 28.6 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 3.04022092D-03 8.29521803D-03 3.43051688D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174234 -0.000126757 -0.000075217 2 6 -0.000116718 -0.000058369 0.000040707 3 6 0.000098796 0.000405068 0.000222879 4 6 0.000182819 -0.000133389 -0.000070677 5 6 -0.000030741 0.000104291 0.000052196 6 6 0.000098443 0.000029294 -0.000120961 7 16 -0.000090828 -0.000203271 -0.000213035 8 16 0.000153843 0.000023773 -0.000107132 9 6 0.000351581 -0.000038498 -0.000207170 10 6 -0.000572110 -0.000001764 0.000305616 11 6 -0.000044767 0.000187720 0.000047973 12 6 -0.000066019 -0.000094243 -0.000037328 13 6 0.000130210 -0.000070314 -0.000050094 14 6 0.000096572 0.000194463 0.000018005 15 6 -0.000176613 0.000011198 -0.000094276 16 6 -0.000050015 0.000095495 0.000105591 17 6 0.000049427 -0.000166078 -0.000080088 18 6 0.000075712 0.000131369 0.000033133 19 6 0.000027619 0.000108811 -0.000121231 20 6 0.000047907 -0.000087970 0.000133978 21 16 0.000201099 -0.000170492 -0.000186638 22 16 0.000135008 0.000122421 0.000253540 23 6 -0.000006899 0.000244246 -0.000099116 24 6 0.000040168 -0.000034955 -0.000114538 25 6 -0.000199998 -0.000118418 -0.000186062 26 6 0.000442796 -0.000141325 -0.000134618 27 6 -0.000350626 0.000017348 -0.000019548 28 6 0.000114365 -0.000047758 -0.000236162 29 16 -0.000328530 -0.000105519 0.000162297 30 16 0.000177464 -0.000013779 -0.000136309 31 16 -0.000220104 0.000059753 0.000293395 32 16 0.000018320 -0.000057197 0.000126923 33 9 -0.000012244 -0.000038943 -0.000024886 34 9 -0.000053570 -0.000036547 0.000034318 35 9 0.000023721 -0.000080627 0.000041163 36 9 0.000029109 -0.000120391 0.000097157 37 9 -0.000060844 -0.000083118 0.000150508 38 9 0.000015485 -0.000065970 -0.000011958 39 9 0.000007296 -0.000033470 -0.000015252 40 9 0.000002843 0.000070922 -0.000013073 41 9 0.000015227 0.000012794 0.000001782 42 9 0.000025586 0.000001787 0.000124950 43 9 -0.000020186 0.000119018 0.000107991 44 9 0.000020253 -0.000039170 -0.000003192 45 9 0.000011438 0.000076157 -0.000014228 46 9 -0.000013369 -0.000026021 -0.000009646 47 9 -0.000024183 0.000099917 0.000007074 48 9 0.000019490 0.000078509 0.000021260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572110 RMS 0.000137644 Leave Link 716 at Mon Sep 24 19:03:35 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486500 RMS 0.000108426 Search for a local minimum. Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10843D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 3 6 7 8 9 10 DE= -3.32D-05 DEPred=-3.24D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 9.2555D-01 2.0848D-01 Trust test= 1.02D+00 RLast= 6.95D-02 DXMaxT set to 5.50D-01 ITU= 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00260 0.00608 0.00783 0.00832 0.00944 Eigenvalues --- 0.01499 0.01586 0.01717 0.01804 0.01832 Eigenvalues --- 0.01836 0.01854 0.01888 0.01916 0.01943 Eigenvalues --- 0.01991 0.02008 0.02043 0.02052 0.02065 Eigenvalues --- 0.02067 0.02071 0.02075 0.02076 0.02078 Eigenvalues --- 0.02081 0.02084 0.02087 0.02094 0.02097 Eigenvalues --- 0.02102 0.02104 0.02105 0.02107 0.02119 Eigenvalues --- 0.02130 0.02168 0.02531 0.02830 0.02949 Eigenvalues --- 0.03359 0.04308 0.07352 0.09812 0.13392 Eigenvalues --- 0.14729 0.16083 0.18137 0.21935 0.24163 Eigenvalues --- 0.24920 0.24973 0.24984 0.24987 0.24990 Eigenvalues --- 0.24993 0.24994 0.24994 0.24994 0.24996 Eigenvalues --- 0.24996 0.24997 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25018 0.25138 0.25412 0.25509 0.25720 Eigenvalues --- 0.25923 0.27001 0.28192 0.28330 0.28552 Eigenvalues --- 0.28628 0.28804 0.28812 0.28975 0.29500 Eigenvalues --- 0.31498 0.33587 0.40279 0.41081 0.41335 Eigenvalues --- 0.41609 0.41630 0.41783 0.41861 0.42157 Eigenvalues --- 0.44660 0.44836 0.44916 0.44963 0.45008 Eigenvalues --- 0.45086 0.45091 0.45255 0.45326 0.45541 Eigenvalues --- 0.45599 0.45838 0.46234 0.46386 0.46637 Eigenvalues --- 0.49213 0.54223 0.58719 0.59040 0.59068 Eigenvalues --- 0.59144 0.59178 0.59250 0.59431 0.59467 Eigenvalues --- 0.59478 0.59527 0.59547 0.59637 0.59710 Eigenvalues --- 0.59778 0.61147 0.62535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.89841798D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -3.32D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4056894637D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 7.93D-05 Info= 0 Equed=N FErr= 7.89D-14 BErr= 7.37D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.05045 0.35424 -0.32044 -0.17633 0.09208 Iteration 1 RMS(Cart)= 0.01309662 RMS(Int)= 0.00004360 Iteration 2 RMS(Cart)= 0.00006800 RMS(Int)= 0.00002077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002077 ITry= 1 IFail=0 DXMaxC= 6.67D-02 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64225 0.00008 -0.00024 0.00017 -0.00008 2.64217 R2 2.64856 0.00016 -0.00018 0.00032 0.00013 2.64869 R3 2.56504 -0.00006 0.00017 -0.00025 -0.00008 2.56496 R4 2.63733 -0.00004 0.00008 0.00007 0.00016 2.63749 R5 2.65270 -0.00008 -0.00038 0.00021 -0.00016 2.65254 R6 2.56519 -0.00003 0.00022 -0.00020 0.00002 2.56521 R7 2.63730 -0.00005 0.00003 -0.00002 0.00002 2.63732 R8 3.36297 0.00007 -0.00001 0.00028 0.00027 3.36324 R9 2.64280 -0.00001 -0.00009 -0.00010 -0.00019 2.64261 R10 2.56435 -0.00007 0.00023 -0.00027 -0.00003 2.56432 R11 3.36224 0.00003 -0.00042 0.00046 0.00004 3.36228 R12 2.56466 -0.00006 0.00020 -0.00025 -0.00006 2.56461 R13 3.93237 0.00018 -0.00001 0.00049 0.00048 3.93285 R14 3.93416 0.00003 -0.00079 0.00069 -0.00010 3.93406 R15 2.63798 0.00002 -0.00022 0.00008 -0.00015 2.63783 R16 2.64194 0.00006 0.00012 -0.00007 0.00006 2.64200 R17 3.36557 -0.00005 -0.00008 -0.00013 -0.00021 3.36536 R18 2.64244 -0.00009 0.00024 -0.00024 0.00002 2.64246 R19 2.63858 0.00012 -0.00028 0.00033 0.00003 2.63861 R20 3.36689 -0.00017 0.00015 -0.00028 -0.00013 3.36677 R21 2.65650 0.00007 -0.00022 0.00019 -0.00005 2.65645 R22 2.56285 -0.00001 0.00016 -0.00015 0.00001 2.56286 R23 2.64685 0.00003 -0.00037 0.00015 -0.00020 2.64665 R24 2.56469 -0.00003 0.00021 -0.00021 -0.00000 2.56469 R25 2.56464 -0.00002 0.00029 -0.00029 0.00000 2.56465 R26 2.56353 0.00001 0.00021 -0.00014 0.00006 2.56359 R27 2.63969 -0.00000 -0.00031 0.00012 -0.00020 2.63949 R28 2.64158 0.00013 0.00019 0.00000 0.00020 2.64178 R29 3.36609 0.00006 0.00028 -0.00000 0.00028 3.36637 R30 2.64133 -0.00005 -0.00005 0.00008 0.00003 2.64136 R31 2.63840 0.00000 -0.00012 -0.00002 -0.00015 2.63826 R32 3.36532 -0.00012 -0.00014 0.00006 -0.00008 3.36523 R33 2.65555 0.00016 -0.00030 0.00041 0.00009 2.65564 R34 2.56381 -0.00002 0.00018 -0.00021 -0.00002 2.56378 R35 2.64747 -0.00007 -0.00026 0.00001 -0.00023 2.64723 R36 2.56472 -0.00014 0.00029 -0.00035 -0.00006 2.56466 R37 2.56451 0.00001 0.00022 -0.00018 0.00004 2.56455 R38 2.56287 -0.00001 0.00017 -0.00014 0.00003 2.56290 R39 3.93369 -0.00011 -0.00017 -0.00018 -0.00035 3.93333 R40 3.36314 0.00002 0.00012 -0.00002 0.00010 3.36324 R41 2.63603 0.00019 -0.00017 0.00048 0.00031 2.63633 R42 2.64365 -0.00024 0.00015 -0.00051 -0.00036 2.64329 R43 2.64377 -0.00010 0.00000 -0.00024 -0.00024 2.64352 R44 2.63654 0.00010 -0.00014 0.00031 0.00017 2.63672 R45 3.36220 0.00012 -0.00050 0.00061 0.00011 3.36231 R46 2.65356 -0.00000 -0.00027 0.00016 -0.00009 2.65346 R47 2.56483 -0.00015 0.00026 -0.00038 -0.00012 2.56471 R48 2.64766 0.00030 -0.00044 0.00059 0.00014 2.64780 R49 2.56481 -0.00004 0.00032 -0.00026 0.00006 2.56487 R50 2.56425 0.00001 0.00017 -0.00012 0.00004 2.56429 R51 2.56529 -0.00005 0.00017 -0.00020 -0.00003 2.56526 R52 3.93391 -0.00007 -0.00087 0.00071 -0.00016 3.93374 A1 2.11158 -0.00001 -0.00006 0.00017 0.00011 2.11170 A2 2.09145 -0.00008 0.00015 -0.00051 -0.00036 2.09109 A3 2.08012 0.00009 -0.00011 0.00036 0.00025 2.08038 A4 2.11236 0.00006 -0.00013 0.00023 0.00010 2.11245 A5 2.09376 -0.00007 0.00016 -0.00026 -0.00009 2.09367 A6 2.07698 0.00001 -0.00006 0.00005 -0.00000 2.07698 A7 2.05980 -0.00000 0.00025 -0.00017 0.00008 2.05988 A8 2.13478 -0.00026 -0.00030 -0.00153 -0.00186 2.13292 A9 2.08811 0.00027 0.00010 0.00164 0.00177 2.08989 A10 2.11160 -0.00007 -0.00016 -0.00006 -0.00020 2.11140 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0.00096 -0.00082 0.01499 D42 -3.13132 -0.00000 -0.00055 0.00107 0.00051 -3.13081 D43 3.10267 -0.00003 0.00026 -0.00229 -0.00202 3.10066 D44 -0.04446 -0.00002 0.00149 -0.00218 -0.00068 -0.04514 D45 0.00053 -0.00002 0.00152 -0.00080 0.00072 0.00125 D46 3.13521 0.00006 -0.00003 0.00110 0.00108 3.13629 D47 -3.08719 -0.00003 -0.00055 0.00231 0.00175 -3.08544 D48 0.04749 0.00005 -0.00210 0.00421 0.00211 0.04959 D49 1.23481 0.00004 -0.01711 0.00182 -0.01531 1.21950 D50 -1.96281 0.00004 -0.01497 -0.00148 -0.01646 -1.97928 D51 -0.00830 0.00001 -0.00123 0.00017 -0.00107 -0.00936 D52 3.14014 -0.00007 0.00030 -0.00171 -0.00142 3.13871 D53 3.13543 0.00005 0.00089 -0.00086 0.00004 3.13547 D54 0.00068 -0.00003 0.00242 -0.00274 -0.00032 0.00036 D55 -0.02495 0.00005 0.00178 -0.00050 0.00128 -0.02368 D56 3.12213 0.00004 0.00057 -0.00061 -0.00004 3.12209 D57 3.12526 0.00004 -0.00121 0.00301 0.00179 3.12705 D58 -0.01084 0.00003 -0.00242 0.00289 0.00047 -0.01037 D59 -0.00110 0.00006 -0.00046 0.00030 -0.00016 -0.00125 D60 -3.13543 -0.00001 0.00077 -0.00130 -0.00054 -3.13596 D61 3.08365 0.00000 0.00126 -0.00160 -0.00032 3.08334 D62 -0.05067 -0.00007 0.00249 -0.00320 -0.00070 -0.05137 D63 -0.01500 -0.00003 0.00070 -0.00059 0.00011 -0.01489 D64 3.13192 -0.00012 -0.00203 0.00041 -0.00162 3.13030 D65 -3.09830 0.00002 -0.00115 0.00137 0.00022 -3.09808 D66 0.04861 -0.00007 -0.00388 0.00236 -0.00151 0.04711 D67 2.03333 -0.00021 -0.01003 0.00009 -0.00996 2.02337 D68 -1.16769 -0.00026 -0.00816 -0.00191 -0.01009 -1.17778 D69 -0.01645 0.00006 0.00250 -0.00086 0.00164 -0.01480 D70 3.13433 0.00013 0.00177 0.00076 0.00253 3.13687 D71 -3.11917 0.00004 0.00118 -0.00062 0.00057 -3.11860 D72 0.03161 0.00010 0.00045 0.00100 0.00146 0.03307 D73 0.00034 -0.00004 -0.00226 0.00058 -0.00169 -0.00134 D74 -3.13905 -0.00001 -0.00062 0.00002 -0.00060 -3.13965 D75 3.10268 -0.00002 -0.00091 0.00033 -0.00059 3.10208 D76 -0.03671 0.00000 0.00074 -0.00023 0.00049 -0.03622 D77 -1.58416 -0.00005 0.00564 -0.00235 0.00326 -1.58090 D78 1.59774 -0.00007 0.00424 -0.00208 0.00214 1.59988 D79 0.00846 -0.00002 0.00129 -0.00031 0.00097 0.00943 D80 -3.13531 -0.00005 -0.00034 0.00024 -0.00010 -3.13542 D81 -3.14032 0.00005 0.00007 0.00127 0.00135 -3.13897 D82 -0.00091 0.00002 -0.00156 0.00183 0.00027 -0.00064 D83 0.02432 -0.00003 -0.00178 0.00090 -0.00088 0.02343 D84 -3.12638 -0.00009 -0.00106 -0.00071 -0.00177 -3.12815 D85 -3.12255 0.00006 0.00091 -0.00009 0.00083 -3.12173 D86 0.00993 -0.00001 0.00164 -0.00170 -0.00006 0.00988 D87 -1.67978 0.00014 -0.00332 0.00176 -0.00169 -1.68147 D88 2.13194 0.00001 0.00137 -0.00081 0.00053 2.13246 D89 -1.04353 -0.00011 0.00186 -0.00269 -0.00087 -1.04440 D90 3.13485 -0.00018 0.00084 -0.00397 -0.00315 3.13170 D91 -0.02510 -0.00006 0.00254 -0.00244 0.00008 -0.02502 D92 0.02577 -0.00007 0.00033 -0.00215 -0.00182 0.02395 D93 -3.13419 0.00005 0.00203 -0.00062 0.00142 -3.13277 D94 -3.13011 0.00017 -0.00026 0.00291 0.00266 -3.12745 D95 0.01969 0.00010 -0.00201 0.00331 0.00129 0.02098 D96 -0.02178 0.00006 0.00018 0.00109 0.00128 -0.02050 D97 3.12801 -0.00001 -0.00157 0.00149 -0.00008 3.12792 D98 0.02450 -0.00007 0.00228 -0.00262 -0.00034 0.02416 D99 -3.12793 0.00002 0.00124 -0.00074 0.00049 -3.12744 D100 3.13878 -0.00011 0.00039 -0.00115 -0.00077 3.13801 D101 -0.01366 -0.00002 -0.00065 0.00073 0.00006 -0.01359 D102 -0.02053 0.00006 -0.00177 0.00157 -0.00019 -0.02072 D103 3.13593 -0.00007 -0.00065 -0.00149 -0.00215 3.13378 D104 -3.13561 0.00011 0.00004 0.00020 0.00025 -3.13536 D105 0.02085 -0.00003 0.00116 -0.00287 -0.00170 0.01915 D106 1.04993 -0.00003 0.00670 -0.00131 0.00536 1.05529 D107 -2.11939 -0.00007 0.00479 0.00016 0.00491 -2.11448 D108 -0.00470 0.00001 0.00049 0.00083 0.00130 -0.00340 D109 3.12217 0.00014 -0.00062 0.00386 0.00324 3.12541 D110 -3.12811 -0.00011 -0.00120 -0.00068 -0.00190 -3.13000 D111 -0.00124 0.00002 -0.00231 0.00235 0.00004 -0.00119 D112 -0.00341 0.00001 -0.00152 0.00132 -0.00021 -0.00363 D113 -3.13424 -0.00007 -0.00048 -0.00054 -0.00104 -3.13528 D114 3.13002 0.00008 0.00022 0.00092 0.00115 3.13117 D115 -0.00080 -0.00001 0.00126 -0.00094 0.00032 -0.00048 D116 1.40911 -0.00017 -0.00185 -0.00374 -0.00553 1.40358 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.066694 0.001800 NO RMS Displacement 0.013100 0.001200 NO Predicted change in Energy=-1.306017D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:03:35 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291273 -0.539157 -4.434799 2 6 0 0.395932 1.561217 -3.769628 3 6 0 -1.826645 0.564303 -3.763491 4 6 0 0.071416 -0.595899 -4.757928 5 6 0 0.936396 0.448100 -4.415265 6 6 0 -0.969396 1.619775 -3.449121 7 16 0 -3.554533 0.677786 -3.352361 8 16 0 2.671586 0.413827 -4.807235 9 6 0 3.414129 -0.607765 -2.113762 10 6 0 3.642515 0.382727 0.543301 11 6 0 4.624183 -0.101425 -1.636411 12 6 0 2.319933 -0.616434 -1.243529 13 6 0 2.428850 -0.116079 0.060048 14 6 0 4.738567 0.382977 -0.321741 15 6 0 -3.654497 -0.356277 -0.546379 16 6 0 -3.430335 0.585975 2.128798 17 6 0 -4.743974 -0.400026 0.326580 18 6 0 -2.449867 0.161554 -0.061571 19 6 0 -2.343480 0.638044 1.251454 20 6 0 -4.631643 0.060307 1.649590 21 16 0 3.790737 1.080389 2.175923 22 16 0 3.574551 -0.618817 3.358426 23 6 0 1.842643 -0.539862 3.760633 24 6 0 -0.923984 -0.476057 4.405082 25 6 0 1.003200 -1.603358 3.428095 26 6 0 1.287267 0.546466 4.444739 27 6 0 -0.076552 0.577289 4.764558 28 6 0 -0.364334 -1.570544 3.744987 29 16 0 3.272611 -1.280064 -3.756777 30 16 0 -3.289773 1.227584 3.784046 31 16 0 -2.659639 -0.478583 4.796556 32 16 0 -3.805407 -1.029399 -2.188800 33 9 0 2.075085 1.593101 4.799812 34 9 0 -0.578086 1.652871 5.422541 35 9 0 5.935530 0.862630 0.099641 36 9 0 -1.157960 1.146367 1.673207 37 9 0 -1.360810 0.211598 -0.869857 38 9 0 -1.449603 2.715101 -2.807663 39 9 0 1.197570 2.601795 -3.427205 40 9 0 -5.932069 -0.900130 -0.096442 41 9 0 -5.714017 -0.008237 2.463916 42 9 0 -1.148051 -2.619082 3.385679 43 9 0 1.502036 -2.682433 2.773327 44 9 0 1.334077 -0.123905 0.862093 45 9 0 1.125924 -1.106088 -1.663648 46 9 0 5.713629 -0.075124 -2.443702 47 9 0 -2.095984 -1.578277 -4.773899 48 9 0 0.553548 -1.688759 -5.401822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775011 0.000000 3 C 1.398177 2.435924 0.000000 4 C 1.401625 2.394827 2.436721 0.000000 5 C 2.436713 1.395700 2.841252 1.398407 0.000000 6 C 2.395026 1.403664 1.395610 2.775873 2.436862 7 S 2.788362 4.069488 1.779748 4.092114 4.620710 8 S 4.092815 2.751678 4.620187 2.789778 1.779241 9 C 5.247164 4.068893 5.617923 4.262098 3.542729 10 C 7.069201 5.525441 6.963701 6.466334 5.649312 11 C 6.558598 5.019273 6.825017 5.542207 4.650138 12 C 4.819853 3.850340 4.993842 4.172199 3.620402 13 C 5.849954 4.648925 5.761216 5.385222 4.751226 14 C 7.357075 5.668744 7.414886 6.513083 5.587279 15 C 4.553908 5.520153 3.812915 5.628231 6.057359 16 C 6.994449 7.098088 6.106666 7.815758 7.868425 17 C 5.883131 6.858865 5.115606 7.005610 7.447887 18 C 4.578041 4.879275 3.775557 5.383900 5.523001 19 C 5.901391 5.793780 5.042046 6.592951 6.550219 20 C 6.966866 7.543022 6.117473 7.975316 8.242325 21 S 8.494198 6.863343 8.191335 8.044972 7.210465 22 S 9.187870 8.103414 9.016341 8.840118 8.278191 23 C 8.774198 7.950619 8.443655 8.700935 8.285087 24 C 8.847733 8.527517 8.283884 9.217696 9.061655 25 C 8.259675 7.886097 8.026561 8.300251 8.107481 26 C 9.309868 8.324663 8.779055 9.352666 8.867494 27 C 9.346131 8.603702 8.705781 9.595624 9.236445 28 C 8.296498 8.176514 7.941862 8.569678 8.506265 29 S 4.673082 4.043306 5.422559 3.423161 2.979607 30 S 8.640879 8.411523 7.716605 9.358846 9.257257 31 S 9.332417 9.320773 8.663481 9.937836 9.932163 32 S 3.406717 5.182814 2.989153 4.670985 5.442872 33 F 10.057680 8.732461 9.466366 10.007837 9.355495 34 F 10.123279 9.244084 9.334188 10.446089 10.026343 35 F 8.645973 6.793116 8.675492 7.753136 6.748893 36 F 6.337704 5.675485 5.508505 6.775422 6.476372 37 F 3.643801 3.649149 2.952037 4.221424 4.231195 38 F 3.641817 2.379668 2.383632 4.132766 3.662877 39 F 4.132210 1.357453 3.662013 3.642017 2.383878 40 F 6.363067 7.719722 5.696166 7.606828 8.224704 41 F 8.211870 8.868581 7.363427 9.272088 9.579111 42 F 8.093608 8.429544 7.855257 8.479310 8.637549 43 F 8.022050 7.876693 8.021933 7.944816 7.861046 44 F 5.926379 5.017230 5.644451 5.779422 5.323143 45 F 3.720690 3.475998 3.989638 3.308602 3.165883 46 F 7.297153 5.719580 7.681565 6.120573 5.194495 47 F 1.357321 4.132146 2.384138 2.379694 3.664717 48 F 2.379093 3.640226 3.664115 1.356980 2.384540 6 7 8 9 10 6 C 0.000000 7 S 2.753115 0.000000 8 S 4.068848 6.399288 0.000000 9 C 5.095135 7.193679 2.974864 0.000000 10 C 6.224101 8.189062 5.438005 2.844858 0.000000 11 C 6.126709 8.393036 3.759288 1.395879 2.439102 12 C 4.548070 6.374286 3.726271 1.398086 2.437274 13 C 5.184161 6.933659 4.902057 2.436797 1.398329 14 C 6.625029 8.834426 4.938929 2.438657 1.396290 15 C 4.420459 2.992125 7.665981 7.244681 7.414843 16 C 6.183700 5.483335 9.239676 8.140701 7.251228 17 C 5.708148 4.013858 9.055879 8.517809 8.425726 18 C 3.974129 3.509428 6.986719 6.260175 6.126329 19 C 4.994728 4.760603 7.868218 6.784303 6.033141 20 C 6.468451 5.153733 9.754626 8.907502 8.354012 21 S 7.388567 9.202011 7.103611 4.625267 1.781617 22 S 8.485366 9.876218 8.280079 5.474550 2.988752 23 C 8.034435 9.011485 8.660545 6.081340 3.800255 24 C 8.129149 8.272186 9.929088 7.831468 6.041835 25 C 7.847026 8.482401 8.641366 6.125027 4.385493 26 C 8.279948 9.179054 9.355904 6.990688 4.560177 27 C 8.327573 8.831241 9.959829 7.803877 5.629239 28 C 7.892999 8.099673 9.289512 7.037660 5.488251 29 S 5.147653 7.113833 2.081816 1.780873 4.625188 30 S 7.606357 7.162449 10.488570 9.115643 7.698885 31 S 8.674746 8.279062 11.020488 9.201078 7.651743 32 S 4.080379 2.081176 7.133761 7.232227 8.057916 33 F 8.792864 9.949287 9.697517 7.377964 4.694649 34 F 8.880349 9.317131 10.804810 8.822931 6.575236 35 F 7.800319 10.100088 5.910346 3.663152 2.384336 36 F 5.147612 5.587438 7.562946 6.190485 4.990430 37 F 2.964586 3.345531 5.639508 5.001869 5.201880 38 F 1.357132 2.979611 5.126240 5.931174 6.526759 39 F 2.379198 5.127367 2.977315 4.115767 5.164004 40 F 6.497576 4.329377 9.896510 9.565901 9.681303 41 F 7.754087 6.242041 11.107030 10.229253 9.559618 42 F 8.044521 7.877923 9.534778 7.423121 6.327676 43 F 7.958381 8.624616 8.271614 5.643047 4.353145 44 F 5.189699 6.504063 5.849731 3.662847 2.384782 45 F 3.874094 5.285890 3.818553 2.384703 3.663389 46 F 6.967522 9.342984 3.883218 2.383331 3.663513 47 F 3.640298 3.039400 5.167138 6.195124 8.065266 48 F 4.132650 5.164993 3.043105 4.490301 7.012649 11 12 13 14 15 11 C 0.000000 12 C 2.393567 0.000000 13 C 2.774469 1.400547 0.000000 14 C 1.405734 2.774583 2.393661 0.000000 15 C 8.354020 6.020590 6.118214 8.428551 0.000000 16 C 8.917655 6.773770 6.253211 8.530961 2.845111 17 C 9.576266 7.239534 7.183388 9.536876 1.396758 18 C 7.251998 4.975267 4.888123 7.196548 1.397970 19 C 7.578582 5.435630 4.976271 7.259158 2.437138 20 C 9.823150 7.559929 7.239359 9.580767 2.439393 21 S 4.077402 4.090859 2.786252 2.760994 8.056453 22 S 5.130090 4.769913 3.527701 3.987750 8.220435 23 C 6.087469 5.027456 3.770618 5.089576 6.985886 24 C 8.211099 6.515329 5.500036 7.425986 5.655705 25 C 6.404416 4.952967 3.948191 5.653297 6.248663 26 C 6.966717 5.897044 4.579049 5.887064 7.081470 27 C 7.970569 6.577631 5.374962 7.006680 6.471420 28 C 7.483519 5.744642 4.847279 6.811323 5.542151 29 S 2.777029 2.768467 4.078596 4.088301 7.690569 30 S 9.683921 7.755367 6.955303 9.056770 4.625388 31 S 9.725193 7.829289 6.961223 9.037295 5.436143 32 S 8.498486 6.211591 6.690099 8.858906 1.781408 33 F 7.127010 6.439252 5.050921 5.898206 8.075267 34 F 8.942593 7.614772 6.397435 7.929452 7.009207 35 F 2.379687 4.130893 3.640913 1.356595 9.688740 36 F 6.778181 4.869348 4.130527 6.271492 3.662948 37 F 6.041997 3.791192 3.915816 6.126353 2.384978 38 F 6.796729 5.268305 5.593008 7.064846 4.405488 39 F 4.717628 4.047856 4.589534 5.206315 6.371177 40 F 10.697845 8.336175 8.399058 10.749864 2.384440 41 F 11.122039 8.869014 8.490965 10.824484 3.663964 42 F 8.054730 6.121036 5.488084 7.576912 5.183014 43 F 5.987921 4.590473 3.847991 5.426907 6.559061 44 F 4.131322 2.376582 1.357153 3.639909 5.188801 45 F 3.639768 1.357173 2.376734 4.131492 4.966178 46 F 1.356209 3.640138 4.130401 2.379773 9.562461 47 F 7.562114 5.734891 6.780795 8.389238 4.668423 48 F 5.767844 4.643425 5.985157 6.900268 6.561896 16 17 18 19 20 16 C 0.000000 17 C 2.438408 0.000000 18 C 2.437040 2.393525 0.000000 19 C 1.397748 2.774050 1.400855 0.000000 20 C 1.396105 1.405304 2.774612 2.393321 0.000000 21 S 7.238131 8.857369 6.692965 6.219238 8.500240 22 S 7.213316 8.856513 6.971296 6.406412 8.409694 23 C 5.633355 7.429387 5.790239 5.020664 6.836160 24 C 3.548404 5.588584 4.762966 3.633395 4.650501 25 C 5.112492 6.640588 5.216929 4.578418 6.138592 26 C 5.255560 7.364166 5.866954 4.836091 6.563742 27 C 4.265579 6.514263 5.394161 4.181453 5.542486 28 C 4.082034 5.677752 4.673275 3.874608 5.025962 29 S 9.113263 9.039574 6.962727 7.765435 9.669676 30 S 1.780804 4.088751 4.078067 2.767138 2.778318 31 S 2.973917 4.932677 4.904607 3.730223 3.752678 32 S 4.625123 2.757563 2.789438 4.093036 4.074722 33 F 6.201473 8.395351 6.793936 5.746885 7.566609 34 F 4.485792 6.894768 5.983567 4.641600 5.762182 35 F 9.587149 10.756282 8.416198 8.361765 10.710332 36 F 2.384384 4.130887 2.376622 1.357101 3.639582 37 F 3.662652 3.640240 1.357158 2.376437 4.131447 38 F 5.729322 5.511840 3.880999 4.646462 6.086085 39 F 7.506677 7.642236 5.530467 6.187503 8.137121 40 F 3.663178 1.356695 3.640620 4.130469 2.379532 41 F 2.383400 2.379640 4.130567 3.639817 1.356229 42 F 4.130491 5.216604 4.616297 4.073431 4.725309 43 F 5.951990 7.085802 5.634043 5.303740 6.812299 44 F 4.980772 6.107841 3.905493 3.775790 6.020292 45 F 6.164837 6.238208 4.118234 4.855572 6.744450 46 F 10.244846 10.823192 8.507246 8.892681 11.126456 47 F 7.356066 5.866431 5.035701 6.424812 7.097586 48 F 8.817935 7.908171 6.400191 7.620555 8.925685 21 22 23 24 25 21 S 0.000000 22 S 2.081430 0.000000 23 C 2.988577 1.779750 0.000000 24 C 5.442451 4.620897 2.841410 0.000000 25 C 4.067038 2.754273 1.395087 2.437078 0.000000 26 C 3.420521 2.787405 1.398767 2.436546 2.394995 27 C 4.680820 4.091263 2.437048 1.398893 2.776188 28 C 5.172429 4.070630 2.435836 1.395290 1.404153 29 S 6.406022 7.152239 7.687923 9.212696 7.541692 30 S 7.262324 7.121046 5.428269 2.980778 5.154663 31 S 7.134807 6.399454 4.620328 1.779257 4.068684 32 S 9.011294 9.241433 8.218021 7.217206 7.416309 33 F 3.176653 3.036210 2.384000 3.664921 3.639766 34 F 5.473106 5.163868 3.664689 2.384786 4.132954 35 F 2.993075 4.288191 5.667590 8.208644 6.441085 36 F 4.974604 5.324706 4.025461 3.185929 3.912957 37 F 6.047314 6.551774 5.680514 5.337477 5.230200 38 F 7.414147 8.624255 8.035931 7.904648 7.971826 39 F 6.358792 7.878272 7.870905 8.678645 8.044640 40 F 10.179344 10.118847 8.686366 6.747182 7.811200 41 F 9.571228 9.351495 7.685519 5.189547 6.971015 42 F 6.288181 5.128818 3.661692 2.383682 2.379364 43 F 4.444533 2.982645 2.383568 3.662825 1.357188 44 F 3.035070 3.390625 2.972069 4.216115 2.980374 45 F 5.159866 5.608426 5.500648 6.436501 5.117439 46 F 5.135529 6.207733 7.327639 9.545915 7.681252 47 F 9.487993 9.960434 9.456708 9.318914 8.768025 48 F 8.693089 9.328086 9.323750 9.991452 8.841771 26 27 28 29 30 26 C 0.000000 27 C 1.401156 0.000000 28 C 2.774737 2.394896 0.000000 29 S 8.633808 9.342366 8.341955 0.000000 30 S 4.674370 3.421853 4.048363 10.306172 0.000000 31 S 4.092990 2.790739 2.750745 10.439993 2.081647 32 S 8.510142 8.052018 6.880673 7.253945 6.405836 33 F 1.357270 2.379635 4.131836 9.105182 5.472393 34 F 2.379028 1.356966 3.640093 10.377372 3.196683 35 F 6.370728 7.614985 7.674449 5.153080 9.940535 36 F 3.744383 3.324116 3.507666 7.416350 3.001144 37 F 5.947215 5.790482 5.046363 5.659324 5.139254 38 F 8.049271 7.987118 7.904542 6.257912 7.003539 39 F 8.136333 8.533874 8.443240 4.413982 8.603885 40 F 8.650651 7.752365 6.797478 9.913048 5.154326 41 F 7.297214 6.116928 5.718484 11.003365 3.024393 42 F 4.131957 3.642279 1.357478 8.505874 4.420691 43 F 3.642187 4.133125 2.379865 6.909691 6.266675 44 F 3.645125 4.208418 3.645332 5.140872 5.634210 45 F 6.330036 6.752891 5.629380 3.003285 7.390655 46 F 8.211556 9.268811 8.802146 3.022352 11.024660 47 F 10.047099 9.985326 8.693106 5.472228 9.084955 48 F 10.123701 10.434907 9.193509 3.204139 10.375757 31 32 33 34 35 31 S 0.000000 32 S 7.100097 0.000000 33 F 5.168124 9.502547 0.000000 34 F 3.044309 8.691529 2.725928 0.000000 35 F 9.886192 10.183447 6.126028 8.448961 0.000000 36 F 3.827638 5.163141 4.519714 3.827572 7.271466 37 F 5.854190 3.042325 6.771932 6.502630 7.389204 38 F 8.335944 4.467000 8.459077 8.344108 8.150108 39 F 9.591508 6.304680 8.334944 9.075870 6.157240 40 F 5.901519 2.986195 9.711025 8.101982 11.999403 41 F 3.871906 5.131601 8.287992 6.155528 11.918899 42 F 2.976106 6.376790 5.489159 4.766890 8.549706 43 F 5.125421 7.451455 4.766048 5.490000 6.274706 44 F 5.617434 6.045012 4.359224 5.254616 4.767384 45 F 7.513886 4.959808 7.068440 7.792919 5.487928 46 F 11.076810 9.570144 8.275896 10.220050 2.719783 47 F 9.649903 3.147400 10.913816 10.803320 9.706423 48 F 10.760855 5.455159 10.824001 11.384811 8.108108 36 37 38 39 40 36 F 0.000000 37 F 2.717004 0.000000 38 F 4.756488 3.167097 0.000000 39 F 5.803533 4.335709 2.721064 0.000000 40 F 5.487433 4.767653 6.364991 8.613315 0.000000 41 F 4.766129 5.487511 7.306939 9.449212 2.720010 42 F 4.136576 5.115428 8.179360 8.898027 6.161720 43 F 4.790151 5.462974 8.306202 8.152445 8.165665 44 F 2.912344 3.220967 5.410724 5.083911 7.370088 45 F 4.628637 2.924080 4.748010 4.106539 7.232829 46 F 8.103068 7.253060 7.696084 5.341157 11.908506 47 F 7.061780 4.357256 4.766234 5.489452 6.087202 48 F 7.811736 5.273977 5.489650 4.766836 8.416188 41 42 43 44 45 41 F 0.000000 42 F 5.339869 0.000000 43 F 7.701849 2.720652 0.000000 44 F 7.228752 4.330745 3.197982 0.000000 45 F 8.063923 5.740716 4.723672 2.717973 0.000000 46 F 12.437052 9.356070 7.193953 5.487361 4.766383 47 F 8.242642 8.280131 8.433595 6.756103 4.503034 48 F 10.196880 8.998951 8.289758 6.503432 3.826364 46 47 48 46 F 0.000000 47 F 8.287300 0.000000 48 F 6.162850 2.725164 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.55D-03 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 6 0 3.431253 3.100209 -0.492345 2 6 0 3.560739 1.267734 1.587548 3 6 0 2.590209 3.277011 0.610509 4 6 0 4.315920 2.015075 -0.558700 5 6 0 4.380925 1.075278 0.474788 6 6 0 2.677276 2.356363 1.655762 7 16 0 1.467056 4.651870 0.736168 8 16 0 5.489757 -0.315409 0.428117 9 6 0 3.392081 -2.145223 -0.621337 10 6 0 1.096701 -3.519504 0.346031 11 6 0 3.487910 -3.448106 -0.129616 12 6 0 2.132130 -1.539306 -0.627113 13 6 0 1.004587 -2.210888 -0.138076 14 6 0 2.352815 -4.129257 0.343332 15 6 0 -1.098874 3.531518 -0.319119 16 6 0 -3.412243 2.153703 0.599906 17 6 0 -2.359110 4.132403 -0.360037 18 6 0 -1.012157 2.230138 0.184080 19 6 0 -2.149228 1.556992 0.649202 20 6 0 -3.502529 3.449745 0.088796 21 16 0 -0.310535 -4.372053 1.029408 22 16 0 -1.463623 -4.673015 -0.677097 23 6 0 -2.580385 -3.290254 -0.585859 24 6 0 -4.365899 -1.081501 -0.502441 25 6 0 -2.643315 -2.377628 -1.639150 26 6 0 -3.441606 -3.100824 0.499943 27 6 0 -4.323703 -2.012934 0.540417 28 6 0 -3.524402 -1.285143 -1.596628 29 16 0 4.811511 -1.294474 -1.279329 30 16 0 -4.843001 1.298839 1.227124 31 16 0 -5.474369 0.310244 -0.492558 32 16 0 0.315933 4.390472 -0.977856 33 9 0 -3.421395 -3.976605 1.536659 34 9 0 -5.137922 -1.860465 1.615199 35 9 0 2.493407 -5.395671 0.808926 36 9 0 -2.014048 0.300387 1.143562 37 9 0 0.189663 1.601389 0.230785 38 9 0 1.887160 2.496607 2.750228 39 9 0 3.598377 0.385093 2.618182 40 9 0 -2.494296 5.391785 -0.846147 41 9 0 -4.706813 4.070060 0.023486 42 9 0 -3.539009 -0.411186 -2.635249 43 9 0 -1.833155 -2.529029 -2.717426 44 9 0 -0.194241 -1.574761 -0.142465 45 9 0 1.991720 -0.275986 -1.102744 46 9 0 4.689080 -4.077365 -0.106665 47 9 0 3.389280 3.984151 -1.521521 48 9 0 5.109060 1.874131 -1.650697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573236 0.0471076 0.0294819 Leave Link 202 at Mon Sep 24 19:03:35 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9049.6503041461 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:03:35 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:03:36 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:03:36 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000500 0.000336 -0.001080 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56124250082 Leave Link 401 at Mon Sep 24 19:03:50 2018, MaxMem= 262144000 cpu: 14.6 elap: 14.7 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76863786612 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76863786612 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 GapD= 0.650 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.29D-04 MaxDP=3.20D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -5611.76955799747 Delta-E= -0.000920131351 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76955799747 IErMin= 2 ErrMin= 4.25D-04 ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 Coeff-Com: -0.484D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.482D+00 0.148D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.95D-05 MaxDP=1.60D-03 DE=-9.20D-04 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.52D+00 E= -5611.76970129825 Delta-E= -0.000143300780 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76970129825 IErMin= 3 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-07 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D+00-0.405D+00 0.129D+01 Coeff: 0.114D+00-0.405D+00 0.129D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.72D-04 DE=-1.43D-04 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 1.56D+00 1.49D+00 E= -5611.76970448027 Delta-E= -0.000003182016 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76970448027 IErMin= 4 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-08 BMatP= 9.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-01-0.573D-01-0.126D+00 0.116D+01 Coeff: 0.202D-01-0.573D-01-0.126D+00 0.116D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=8.24D-05 DE=-3.18D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -5611.76971211544 Delta-E= -0.000007635175 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76971211544 IErMin= 1 ErrMin= 5.59D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=8.24D-05 DE=-7.64D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 E= -5611.76971215850 Delta-E= -0.000000043057 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971215850 IErMin= 2 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00 0.873D+00 Coeff: 0.127D+00 0.873D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=1.30D-05 DE=-4.31D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 1.06D+00 E= -5611.76971216650 Delta-E= -0.000000008004 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971216650 IErMin= 3 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 3.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D+00 0.690D-01 0.108D+01 Coeff: -0.149D+00 0.690D-01 0.108D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=7.44D-06 DE=-8.00D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.28D+00 1.24D+00 E= -5611.76971216946 Delta-E= -0.000000002958 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971216946 IErMin= 4 ErrMin= 6.27D-07 ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 9.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-02-0.141D+00-0.195D+00 0.133D+01 Coeff: 0.600D-02-0.141D+00-0.195D+00 0.133D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=4.39D-06 DE=-2.96D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.36D+00 1.49D+00 1.45D+00 E= -5611.76971216996 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971216996 IErMin= 5 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.396D-01-0.140D+00 0.332D+00 0.834D+00 Coeff: 0.137D-01-0.396D-01-0.140D+00 0.332D+00 0.834D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=1.16D-06 DE=-5.00D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.37D+00 1.52D+00 1.58D+00 9.58D-01 E= -5611.76971216995 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -5611.76971216996 IErMin= 6 ErrMin= 5.59D-08 ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-02 0.273D-01 0.618D-01-0.234D+00-0.257D+00 0.141D+01 Coeff: -0.503D-02 0.273D-01 0.618D-01-0.234D+00-0.257D+00 0.141D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=4.98D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-09 CP: 1.00D+00 1.37D+00 1.52D+00 1.61D+00 1.13D+00 CP: 1.61D+00 E= -5611.76971216997 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76971216997 IErMin= 7 ErrMin= 2.06D-08 ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.900D-02 0.265D-01-0.732D-01-0.148D+00 0.143D+00 Coeff-Com: 0.105D+01 Coeff: -0.257D-02 0.900D-02 0.265D-01-0.732D-01-0.148D+00 0.143D+00 Coeff: 0.105D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=2.53D-07 DE=-1.46D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971217 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0118 KE= 5.546207673011D+03 PE=-3.142440094657D+04 EE= 1.121677325724D+04 Leave Link 502 at Mon Sep 24 19:04:29 2018, MaxMem= 262144000 cpu: 37.2 elap: 38.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:04:29 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:04:29 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 29.5 elap: 29.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 2.35318848D-03 6.20662025D-03 2.80346929D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126898 -0.000087873 -0.000176983 2 6 0.000031688 -0.000106845 0.000053294 3 6 0.000006415 0.000250222 0.000279350 4 6 0.000093876 -0.000212887 -0.000017191 5 6 -0.000051057 0.000282915 -0.000008965 6 6 -0.000052759 0.000020380 -0.000101247 7 16 -0.000033265 -0.000120176 -0.000111842 8 16 0.000092661 0.000014117 -0.000100384 9 6 0.000201387 0.000040195 -0.000211051 10 6 -0.000373699 -0.000052167 0.000312250 11 6 0.000054139 0.000009345 0.000093660 12 6 -0.000002032 -0.000146243 -0.000125017 13 6 0.000066545 0.000116749 0.000056627 14 6 0.000083255 0.000162334 -0.000045472 15 6 -0.000075128 0.000048959 -0.000195884 16 6 -0.000071555 -0.000036841 0.000198694 17 6 0.000003946 -0.000160072 -0.000102909 18 6 0.000093081 -0.000076351 -0.000007585 19 6 0.000016710 0.000098243 -0.000059269 20 6 -0.000035523 0.000084755 0.000088574 21 16 0.000103294 -0.000101496 -0.000158367 22 16 0.000052562 0.000109518 0.000150899 23 6 -0.000007136 0.000096742 -0.000163791 24 6 0.000095296 -0.000164616 0.000015924 25 6 -0.000128270 -0.000168746 0.000124101 26 6 0.000410611 -0.000075483 -0.000001409 27 6 -0.000338795 0.000099806 0.000004851 28 6 0.000116724 -0.000047834 -0.000137944 29 16 -0.000205101 -0.000116466 0.000129634 30 16 0.000071056 0.000085516 -0.000132019 31 16 -0.000091729 0.000028608 0.000162831 32 16 0.000037761 0.000014665 0.000111119 33 9 -0.000013952 -0.000059224 -0.000059587 34 9 -0.000027928 -0.000034565 -0.000006221 35 9 -0.000011783 -0.000028293 0.000017959 36 9 0.000000572 -0.000022648 0.000009642 37 9 -0.000041895 -0.000003889 0.000060406 38 9 0.000005081 -0.000048372 -0.000007069 39 9 0.000004839 -0.000028808 -0.000022613 40 9 0.000021645 0.000038391 0.000012026 41 9 0.000021716 -0.000001151 -0.000018498 42 9 -0.000011851 0.000039902 0.000025217 43 9 -0.000025300 0.000119273 0.000015332 44 9 0.000009900 -0.000026105 -0.000050373 45 9 0.000023585 0.000036662 0.000019994 46 9 -0.000016979 -0.000008802 -0.000003881 47 9 -0.000010648 0.000069037 0.000043542 48 9 0.000034938 0.000069616 0.000039645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410611 RMS 0.000111093 Leave Link 716 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355252 RMS 0.000073348 Search for a local minimum. Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73348D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.36D-05 DEPred=-1.31D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 9.2555D-01 1.2039D-01 Trust test= 1.04D+00 RLast= 4.01D-02 DXMaxT set to 5.50D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00255 0.00559 0.00792 0.00836 0.00949 Eigenvalues --- 0.01463 0.01587 0.01726 0.01812 0.01834 Eigenvalues --- 0.01836 0.01851 0.01886 0.01904 0.01938 Eigenvalues --- 0.01991 0.02007 0.02046 0.02053 0.02063 Eigenvalues --- 0.02065 0.02072 0.02074 0.02076 0.02078 Eigenvalues --- 0.02081 0.02083 0.02088 0.02094 0.02098 Eigenvalues --- 0.02100 0.02104 0.02105 0.02108 0.02119 Eigenvalues --- 0.02130 0.02162 0.02782 0.02998 0.03111 Eigenvalues --- 0.03290 0.04140 0.07338 0.09027 0.13425 Eigenvalues --- 0.14760 0.15404 0.18135 0.21803 0.24175 Eigenvalues --- 0.24834 0.24931 0.24978 0.24986 0.24990 Eigenvalues --- 0.24993 0.24994 0.24995 0.24995 0.24996 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 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 0.25007 Eigenvalues --- 0.25073 0.25278 0.25490 0.25542 0.25764 Eigenvalues --- 0.25930 0.26631 0.28062 0.28260 0.28543 Eigenvalues --- 0.28614 0.28779 0.28893 0.28920 0.29237 Eigenvalues --- 0.31646 0.32287 0.40339 0.41084 0.41358 Eigenvalues --- 0.41606 0.41627 0.41754 0.41814 0.42124 Eigenvalues --- 0.44806 0.44850 0.44910 0.44975 0.45036 Eigenvalues --- 0.45075 0.45124 0.45257 0.45271 0.45489 Eigenvalues --- 0.45593 0.45616 0.46233 0.46429 0.46602 Eigenvalues --- 0.50549 0.52970 0.58719 0.59040 0.59065 Eigenvalues --- 0.59115 0.59171 0.59254 0.59422 0.59463 Eigenvalues --- 0.59479 0.59534 0.59547 0.59628 0.59701 Eigenvalues --- 0.59777 0.60446 0.62662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.02771817D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -1.36D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2467312815D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.98D-05 Info= 0 Equed=N FErr= 7.26D-14 BErr= 9.09D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.44434 -0.27620 -0.13124 0.01966 -0.06440 RFO-DIIS coefs: 0.00783 Iteration 1 RMS(Cart)= 0.01254676 RMS(Int)= 0.00003456 Iteration 2 RMS(Cart)= 0.00006434 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 ITry= 1 IFail=0 DXMaxC= 5.95D-02 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64217 0.00010 -0.00016 0.00027 0.00011 2.64228 R2 2.64869 0.00012 0.00009 0.00005 0.00014 2.64883 R3 2.56496 -0.00006 -0.00000 -0.00015 -0.00015 2.56482 R4 2.63749 -0.00007 0.00017 -0.00016 0.00001 2.63750 R5 2.65254 0.00006 -0.00015 0.00012 -0.00004 2.65251 R6 2.56521 -0.00002 0.00006 -0.00008 -0.00002 2.56519 R7 2.63732 -0.00005 0.00006 -0.00012 -0.00006 2.63726 R8 3.36324 -0.00001 0.00014 -0.00012 0.00002 3.36326 R9 2.64261 0.00007 -0.00017 0.00022 0.00005 2.64266 R10 2.56432 -0.00006 0.00005 -0.00016 -0.00011 2.56421 R11 3.36228 0.00008 -0.00011 0.00034 0.00023 3.36251 R12 2.56461 -0.00004 0.00003 -0.00013 -0.00010 2.56451 R13 3.93285 0.00004 0.00028 -0.00013 0.00015 3.93301 R14 3.93406 0.00010 -0.00029 0.00042 0.00013 3.93419 R15 2.63783 0.00007 -0.00019 0.00021 0.00002 2.63785 R16 2.64200 0.00000 0.00003 0.00002 0.00004 2.64204 R17 3.36536 -0.00002 -0.00015 -0.00008 -0.00022 3.36514 R18 2.64246 -0.00008 0.00018 -0.00028 -0.00010 2.64236 R19 2.63861 0.00015 -0.00013 0.00042 0.00029 2.63890 R20 3.36677 -0.00013 0.00013 -0.00055 -0.00042 3.36635 R21 2.65645 0.00008 -0.00001 0.00001 0.00001 2.65646 R22 2.56286 -0.00001 0.00003 -0.00006 -0.00003 2.56283 R23 2.64665 0.00011 -0.00024 0.00021 -0.00003 2.64662 R24 2.56469 -0.00004 0.00005 -0.00014 -0.00009 2.56460 R25 2.56465 -0.00004 0.00006 -0.00012 -0.00006 2.56459 R26 2.56359 -0.00001 0.00010 -0.00011 -0.00001 2.56358 R27 2.63949 0.00003 -0.00023 0.00015 -0.00008 2.63941 R28 2.64178 0.00005 0.00014 0.00003 0.00017 2.64195 R29 3.36637 -0.00006 0.00025 -0.00038 -0.00013 3.36624 R30 2.64136 0.00006 0.00007 0.00012 0.00019 2.64155 R31 2.63826 0.00004 -0.00013 0.00011 -0.00002 2.63824 R32 3.36523 -0.00003 0.00006 -0.00021 -0.00015 3.36508 R33 2.65564 0.00018 0.00002 0.00024 0.00026 2.65590 R34 2.56378 -0.00004 0.00002 -0.00011 -0.00009 2.56369 R35 2.64723 0.00003 -0.00015 -0.00000 -0.00016 2.64707 R36 2.56466 -0.00007 0.00008 -0.00017 -0.00009 2.56456 R37 2.56455 -0.00000 0.00007 -0.00008 -0.00001 2.56454 R38 2.56290 -0.00003 0.00005 -0.00010 -0.00005 2.56285 R39 3.93333 -0.00001 -0.00013 -0.00013 -0.00026 3.93307 R40 3.36324 -0.00002 0.00003 -0.00004 -0.00001 3.36323 R41 2.63633 0.00011 0.00009 0.00023 0.00031 2.63665 R42 2.64329 -0.00015 -0.00013 -0.00025 -0.00038 2.64290 R43 2.64352 -0.00004 -0.00011 -0.00006 -0.00018 2.64335 R44 2.63672 0.00005 0.00002 0.00017 0.00018 2.63690 R45 3.36231 0.00009 -0.00017 0.00040 0.00022 3.36253 R46 2.65346 -0.00004 -0.00010 -0.00016 -0.00026 2.65321 R47 2.56471 -0.00011 0.00001 -0.00021 -0.00020 2.56452 R48 2.64780 0.00027 -0.00008 0.00044 0.00036 2.64816 R49 2.56487 -0.00007 0.00015 -0.00021 -0.00007 2.56480 R50 2.56429 -0.00002 0.00007 -0.00010 -0.00003 2.56426 R51 2.56526 -0.00003 0.00003 -0.00010 -0.00007 2.56519 R52 3.93374 0.00011 -0.00017 0.00039 0.00021 3.93395 A1 2.11170 -0.00001 0.00007 -0.00001 0.00007 2.11176 A2 2.09109 -0.00007 -0.00013 -0.00029 -0.00042 2.09067 A3 2.08038 0.00008 0.00006 0.00028 0.00035 2.08072 A4 2.11245 0.00004 0.00002 0.00006 0.00008 2.11254 A5 2.09367 -0.00005 -0.00001 -0.00013 -0.00014 2.09353 A6 2.07698 0.00002 -0.00001 0.00007 0.00006 2.07703 A7 2.05988 -0.00000 0.00007 0.00002 0.00009 2.05997 A8 2.13292 -0.00016 -0.00103 -0.00078 -0.00181 2.13111 A9 2.08989 0.00016 0.00095 0.00075 0.00170 2.09159 A10 2.11140 -0.00004 -0.00012 -0.00012 -0.00024 2.11116 A11 2.07993 0.00010 -0.00005 0.00037 0.00032 2.08025 A12 2.09181 -0.00006 0.00016 -0.00025 -0.00009 2.09172 A13 2.05922 0.00001 0.00007 0.00007 0.00014 2.05936 A14 2.08854 0.00011 -0.00018 0.00078 0.00059 2.08913 A15 2.13515 -0.00012 0.00008 -0.00081 -0.00073 2.13442 A16 2.11121 0.00001 -0.00009 -0.00004 -0.00013 2.11108 A17 2.07804 0.00001 0.00001 0.00005 0.00006 2.07810 A18 2.09383 -0.00002 0.00009 -0.00002 0.00007 2.09390 A19 1.76591 0.00017 -0.00026 -0.00016 -0.00045 1.76546 A20 1.75795 -0.00003 -0.00057 -0.00018 -0.00080 1.75715 A21 2.05764 -0.00007 0.00014 -0.00029 -0.00014 2.05750 A22 2.11920 0.00036 0.00011 0.00128 0.00141 2.12061 A23 2.10567 -0.00029 -0.00021 -0.00105 -0.00128 2.10439 A24 2.05700 -0.00006 0.00002 -0.00021 -0.00018 2.05681 A25 2.12773 0.00029 0.00162 0.00062 0.00222 2.12995 A26 2.09710 -0.00023 -0.00167 -0.00045 -0.00209 2.09501 A27 2.11222 -0.00002 0.00001 -0.00009 -0.00009 2.11213 A28 2.09421 -0.00001 -0.00002 -0.00001 -0.00003 2.09418 A29 2.07676 0.00003 0.00001 0.00010 0.00011 2.07687 A30 2.11329 0.00009 -0.00014 0.00040 0.00026 2.11354 A31 2.09221 -0.00003 -0.00007 -0.00006 -0.00013 2.09207 A32 2.07766 -0.00007 0.00021 -0.00033 -0.00012 2.07754 A33 2.11367 0.00000 0.00006 -0.00010 -0.00004 2.11364 A34 2.09204 0.00005 -0.00003 0.00028 0.00025 2.09229 A35 2.07746 -0.00006 -0.00002 -0.00019 -0.00021 2.07725 A36 2.11234 0.00006 -0.00008 0.00028 0.00020 2.11254 A37 2.09466 -0.00005 0.00009 -0.00020 -0.00011 2.09456 A38 2.07616 -0.00001 -0.00001 -0.00008 -0.00009 2.07607 A39 2.05668 -0.00005 0.00024 -0.00023 0.00001 2.05668 A40 2.09245 0.00005 0.00093 -0.00017 0.00077 2.09322 A41 2.13259 0.00001 -0.00110 0.00033 -0.00078 2.13180 A42 2.05744 -0.00006 0.00027 -0.00027 -0.00000 2.05743 A43 2.10439 -0.00010 0.00021 -0.00040 -0.00020 2.10419 A44 2.12072 0.00015 -0.00047 0.00062 0.00017 2.12089 A45 2.11272 0.00003 -0.00020 0.00017 -0.00004 2.11268 A46 2.09410 -0.00000 0.00008 0.00001 0.00009 2.09419 A47 2.07635 -0.00002 0.00012 -0.00017 -0.00005 2.07630 A48 2.11354 0.00003 -0.00000 0.00006 0.00005 2.11359 A49 2.09277 0.00001 -0.00024 0.00013 -0.00011 2.09266 A50 2.07687 -0.00004 0.00025 -0.00019 0.00005 2.07692 A51 2.11368 0.00005 -0.00027 0.00025 -0.00001 2.11367 A52 2.09226 -0.00003 0.00006 -0.00013 -0.00007 2.09219 A53 2.07720 -0.00002 0.00021 -0.00012 0.00009 2.07729 A54 2.11211 0.00000 -0.00002 0.00002 -0.00000 2.11211 A55 2.09400 0.00000 -0.00005 0.00006 0.00001 2.09400 A56 2.07707 -0.00000 0.00007 -0.00007 -0.00001 2.07707 A57 1.76429 0.00025 0.00100 0.00054 0.00153 1.76582 A58 1.76527 -0.00008 0.00081 -0.00090 -0.00016 1.76511 A59 2.09192 0.00018 -0.00099 0.00127 0.00028 2.09220 A60 2.13099 -0.00018 0.00091 -0.00129 -0.00038 2.13061 A61 2.05976 0.00001 0.00009 0.00001 0.00009 2.05985 A62 2.05923 0.00002 -0.00003 0.00012 0.00009 2.05932 A63 2.13586 -0.00021 -0.00000 -0.00107 -0.00107 2.13479 A64 2.08776 0.00019 0.00003 0.00098 0.00102 2.08878 A65 2.11112 0.00004 -0.00003 0.00008 0.00004 2.11116 A66 2.09432 -0.00005 0.00001 -0.00016 -0.00016 2.09417 A67 2.07765 0.00002 0.00005 0.00006 0.00010 2.07775 A68 2.11202 -0.00002 -0.00012 -0.00000 -0.00013 2.11189 A69 2.09021 -0.00004 0.00025 -0.00020 0.00005 2.09026 A70 2.08094 0.00006 -0.00012 0.00019 0.00007 2.08100 A71 2.11113 -0.00002 0.00012 -0.00011 0.00001 2.11114 A72 2.09157 -0.00004 -0.00000 -0.00011 -0.00011 2.09146 A73 2.08044 0.00006 -0.00012 0.00022 0.00010 2.08054 A74 2.11267 -0.00002 -0.00003 -0.00009 -0.00013 2.11254 A75 2.09387 -0.00004 0.00008 -0.00014 -0.00006 2.09381 A76 2.07658 0.00006 -0.00004 0.00022 0.00018 2.07676 A77 1.75311 0.00009 -0.00077 0.00036 -0.00041 1.75270 A78 1.75249 0.00014 -0.00003 0.00020 0.00017 1.75266 A79 1.75902 -0.00007 -0.00096 -0.00015 -0.00116 1.75785 A80 1.76736 0.00005 -0.00079 0.00037 -0.00043 1.76693 D1 0.02260 0.00004 -0.00170 0.00147 -0.00023 0.02237 D2 3.13023 0.00001 -0.00180 0.00110 -0.00069 3.12954 D3 -3.12654 0.00001 -0.00099 -0.00033 -0.00132 -3.12786 D4 -0.01891 -0.00002 -0.00108 -0.00070 -0.00178 -0.02069 D5 0.00292 -0.00003 0.00104 -0.00132 -0.00028 0.00264 D6 3.13377 -0.00003 0.00084 -0.00135 -0.00052 3.13325 D7 -3.13117 -0.00000 0.00033 0.00047 0.00080 -3.13036 D8 -0.00032 0.00000 0.00013 0.00044 0.00056 0.00025 D9 0.02237 -0.00002 -0.00046 -0.00018 -0.00064 0.02173 D10 3.13944 0.00001 -0.00171 0.00153 -0.00018 3.13927 D11 -3.13352 -0.00001 -0.00030 0.00002 -0.00028 -3.13380 D12 -0.01645 0.00003 -0.00155 0.00172 0.00018 -0.01627 D13 0.00315 0.00003 -0.00024 0.00037 0.00014 0.00329 D14 3.12874 0.00000 0.00054 -0.00037 0.00016 3.12890 D15 -3.12428 0.00001 -0.00040 0.00018 -0.00021 -3.12449 D16 0.00131 -0.00001 0.00037 -0.00056 -0.00019 0.00112 D17 -0.02558 -0.00003 0.00131 -0.00100 0.00030 -0.02528 D18 3.13216 -0.00001 0.00053 -0.00025 0.00028 3.13244 D19 -3.13408 -0.00000 0.00144 -0.00061 0.00082 -3.13326 D20 0.02366 0.00003 0.00066 0.00014 0.00080 0.02446 D21 1.01759 0.00005 0.01061 0.00094 0.01156 1.02915 D22 -2.15853 0.00002 0.01050 0.00054 0.01106 -2.14747 D23 -0.02535 0.00003 0.00007 0.00065 0.00071 -0.02464 D24 3.14146 -0.00001 0.00135 -0.00113 0.00022 -3.14151 D25 3.12706 0.00002 0.00027 0.00067 0.00095 3.12801 D26 0.01068 -0.00002 0.00156 -0.00110 0.00045 0.01114 D27 2.10570 -0.00000 -0.00208 0.00032 -0.00176 2.10394 D28 -1.06152 0.00004 -0.00339 0.00212 -0.00126 -1.06278 D29 1.69267 -0.00008 -0.00279 -0.00039 -0.00319 1.68948 D30 -1.39735 0.00002 -0.00060 -0.00107 -0.00165 -1.39899 D31 0.00114 -0.00002 0.00127 -0.00102 0.00025 0.00138 D32 3.13946 -0.00001 0.00036 -0.00061 -0.00025 3.13921 D33 -3.10111 0.00001 -0.00009 0.00083 0.00074 -3.10037 D34 0.03721 0.00002 -0.00100 0.00124 0.00025 0.03746 D35 0.01510 -0.00000 -0.00136 0.00093 -0.00042 0.01468 D36 -3.13570 -0.00001 -0.00179 0.00170 -0.00009 -3.13579 D37 3.11767 -0.00001 0.00000 -0.00085 -0.00085 3.11682 D38 -0.03313 -0.00002 -0.00043 -0.00009 -0.00052 -0.03365 D39 -1.61032 0.00007 0.00700 0.00037 0.00735 -1.60297 D40 1.57169 0.00010 0.00559 0.00226 0.00783 1.57952 D41 0.01499 0.00002 -0.00018 0.00014 -0.00004 0.01495 D42 -3.13081 0.00001 0.00139 -0.00139 0.00000 -3.13081 D43 3.10066 -0.00001 -0.00093 -0.00049 -0.00142 3.09924 D44 -0.04514 -0.00002 0.00065 -0.00202 -0.00138 -0.04652 D45 0.00125 -0.00004 0.00010 -0.00023 -0.00013 0.00112 D46 3.13629 0.00001 -0.00007 0.00039 0.00033 3.13661 D47 -3.08544 -0.00002 0.00073 0.00035 0.00108 -3.08437 D48 0.04959 0.00003 0.00056 0.00097 0.00153 0.05113 D49 1.21950 0.00007 -0.01407 0.00137 -0.01272 1.20678 D50 -1.97928 0.00004 -0.01478 0.00074 -0.01406 -1.99334 D51 -0.00936 0.00004 -0.00066 0.00070 0.00003 -0.00934 D52 3.13871 -0.00001 -0.00050 0.00008 -0.00043 3.13829 D53 3.13547 0.00003 0.00023 0.00029 0.00052 3.13598 D54 0.00036 -0.00002 0.00040 -0.00033 0.00007 0.00042 D55 -0.02368 -0.00000 0.00084 -0.00051 0.00032 -0.02335 D56 3.12209 0.00000 -0.00073 0.00101 0.00028 3.12237 D57 3.12705 0.00000 0.00127 -0.00127 -0.00000 3.12704 D58 -0.01037 0.00001 -0.00030 0.00025 -0.00005 -0.01042 D59 -0.00125 0.00005 -0.00017 0.00064 0.00047 -0.00078 D60 -3.13596 -0.00000 -0.00029 0.00006 -0.00023 -3.13619 D61 3.08334 0.00002 0.00103 -0.00069 0.00034 3.08368 D62 -0.05137 -0.00003 0.00091 -0.00127 -0.00036 -0.05173 D63 -0.01489 -0.00003 0.00028 -0.00054 -0.00026 -0.01515 D64 3.13030 -0.00003 -0.00051 0.00017 -0.00034 3.12996 D65 -3.09808 -0.00000 -0.00103 0.00085 -0.00018 -3.09827 D66 0.04711 0.00000 -0.00182 0.00156 -0.00026 0.04685 D67 2.02337 -0.00012 -0.00964 -0.00149 -0.01111 2.01226 D68 -1.17778 -0.00015 -0.00833 -0.00290 -0.01122 -1.18900 D69 -0.01480 -0.00000 0.00121 -0.00074 0.00047 -0.01433 D70 3.13687 0.00001 0.00086 -0.00057 0.00030 3.13716 D71 -3.11860 0.00003 0.00087 0.00066 0.00152 -3.11708 D72 0.03307 0.00004 0.00052 0.00083 0.00135 0.03442 D73 -0.00134 0.00002 -0.00109 0.00084 -0.00026 -0.00160 D74 -3.13965 0.00001 -0.00017 0.00018 0.00001 -3.13964 D75 3.10208 -0.00001 -0.00074 -0.00059 -0.00133 3.10075 D76 -0.03622 -0.00002 0.00019 -0.00125 -0.00106 -0.03728 D77 -1.58090 -0.00009 0.00118 -0.00232 -0.00112 -1.58202 D78 1.59988 -0.00006 0.00081 -0.00086 -0.00002 1.59986 D79 0.00943 -0.00004 0.00060 -0.00082 -0.00022 0.00922 D80 -3.13542 -0.00003 -0.00032 -0.00016 -0.00048 -3.13590 D81 -3.13897 0.00001 0.00072 -0.00024 0.00048 -3.13850 D82 -0.00064 0.00002 -0.00020 0.00041 0.00021 -0.00043 D83 0.02343 0.00001 -0.00082 0.00061 -0.00021 0.02322 D84 -3.12815 -0.00000 -0.00048 0.00044 -0.00004 -3.12819 D85 -3.12173 0.00000 -0.00004 -0.00010 -0.00014 -3.12186 D86 0.00988 -0.00000 0.00030 -0.00027 0.00003 0.00991 D87 -1.68147 0.00010 -0.00283 0.00015 -0.00264 -1.68411 D88 2.13246 0.00004 0.00490 0.00075 0.00564 2.13810 D89 -1.04440 0.00001 0.00507 0.00025 0.00533 -1.03907 D90 3.13170 -0.00000 0.00003 0.00038 0.00042 3.13212 D91 -0.02502 -0.00004 0.00115 -0.00192 -0.00076 -0.02578 D92 0.02395 0.00003 -0.00016 0.00088 0.00073 0.02468 D93 -3.13277 -0.00001 0.00097 -0.00141 -0.00045 -3.13322 D94 -3.12745 -0.00000 -0.00005 -0.00059 -0.00066 -3.12810 D95 0.02098 0.00003 -0.00041 0.00083 0.00041 0.02139 D96 -0.02050 -0.00003 0.00010 -0.00105 -0.00096 -0.02146 D97 3.12792 0.00001 -0.00027 0.00037 0.00010 3.12803 D98 0.02416 -0.00002 0.00078 -0.00053 0.00026 0.02442 D99 -3.12744 -0.00001 0.00014 -0.00020 -0.00006 -3.12750 D100 3.13801 0.00002 0.00097 0.00085 0.00183 3.13984 D101 -0.01359 0.00003 0.00033 0.00117 0.00151 -0.01208 D102 -0.02072 0.00002 -0.00084 0.00035 -0.00049 -0.02121 D103 3.13378 0.00002 -0.00085 0.00110 0.00025 3.13404 D104 -3.13536 -0.00001 -0.00102 -0.00095 -0.00198 -3.13734 D105 0.01915 -0.00002 -0.00103 -0.00020 -0.00124 0.01790 D106 1.05529 -0.00004 0.00293 -0.00060 0.00232 1.05762 D107 -2.11448 0.00000 0.00313 0.00078 0.00391 -2.11057 D108 -0.00340 -0.00002 0.00054 -0.00055 -0.00001 -0.00341 D109 3.12541 -0.00002 0.00055 -0.00129 -0.00074 3.12467 D110 -3.13000 0.00002 -0.00057 0.00173 0.00116 -3.12884 D111 -0.00119 0.00002 -0.00056 0.00099 0.00042 -0.00077 D112 -0.00363 0.00003 -0.00042 0.00090 0.00048 -0.00315 D113 -3.13528 0.00002 0.00021 0.00058 0.00080 -3.13448 D114 3.13117 -0.00001 -0.00006 -0.00051 -0.00058 3.13059 D115 -0.00048 -0.00002 0.00057 -0.00084 -0.00026 -0.00075 D116 1.40358 -0.00008 -0.00183 -0.00036 -0.00222 1.40136 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.059538 0.001800 NO RMS Displacement 0.012555 0.001200 NO Predicted change in Energy=-5.064551D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289937 -0.539048 -4.441677 2 6 0 0.389859 1.562417 -3.761599 3 6 0 -1.829305 0.558225 -3.763342 4 6 0 0.073146 -0.589230 -4.764556 5 6 0 0.934269 0.455632 -4.414775 6 6 0 -0.975765 1.614350 -3.441294 7 16 0 -3.558451 0.660878 -3.354611 8 16 0 2.669692 0.428959 -4.806853 9 6 0 3.416125 -0.602861 -2.118942 10 6 0 3.641856 0.374677 0.543383 11 6 0 4.622613 -0.087924 -1.641722 12 6 0 2.324284 -0.626336 -1.245993 13 6 0 2.431737 -0.132602 0.060209 14 6 0 4.735684 0.390050 -0.324584 15 6 0 -3.647538 -0.363134 -0.545121 16 6 0 -3.423655 0.592421 2.125423 17 6 0 -4.738689 -0.397282 0.326104 18 6 0 -2.441215 0.151438 -0.060794 19 6 0 -2.334842 0.634329 1.249800 20 6 0 -4.626552 0.069775 1.646919 21 16 0 3.790945 1.066760 2.178056 22 16 0 3.567760 -0.633343 3.357726 23 6 0 1.836814 -0.546076 3.762318 24 6 0 -0.928536 -0.467885 4.410185 25 6 0 0.992276 -1.607421 3.435157 26 6 0 1.287410 0.544869 4.443478 27 6 0 -0.076071 0.582923 4.764792 28 6 0 -0.374546 -1.567532 3.753697 29 16 0 3.274600 -1.268628 -3.764485 30 16 0 -3.283274 1.244250 3.776601 31 16 0 -2.664179 -0.458314 4.802134 32 16 0 -3.797432 -1.043642 -2.184513 33 9 0 2.080194 1.589525 4.793153 34 9 0 -0.572251 1.663220 5.419062 35 9 0 5.929308 0.878026 0.096694 36 9 0 -1.147647 1.139079 1.671109 37 9 0 -1.350548 0.191785 -0.867367 38 9 0 -1.459843 2.703622 -2.792591 39 9 0 1.187986 2.603271 -3.411947 40 9 0 -5.928496 -0.893576 -0.096435 41 9 0 -5.710757 0.011024 2.459530 42 9 0 -1.163529 -2.613635 3.398981 43 9 0 1.485471 -2.690475 2.782906 44 9 0 1.338925 -0.155411 0.864587 45 9 0 1.133844 -1.124632 -1.665930 46 9 0 5.709834 -0.047407 -2.451391 47 9 0 -2.091186 -1.578808 -4.786648 48 9 0 0.559615 -1.676301 -5.414839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774955 0.000000 3 C 1.398236 2.435794 0.000000 4 C 1.401701 2.394956 2.436883 0.000000 5 C 2.436638 1.395706 2.841167 1.398434 0.000000 6 C 2.395118 1.403645 1.395581 2.776148 2.436908 7 S 2.787058 4.070327 1.779760 4.091358 4.620672 8 S 4.092560 2.752257 4.620237 2.789363 1.779362 9 C 5.248447 4.067559 5.618426 4.263211 3.542720 10 C 7.071655 5.524407 6.965283 6.468309 5.649859 11 C 6.557554 5.013353 6.822465 5.540853 4.646413 12 C 4.825206 3.854985 4.999253 4.177234 3.625462 13 C 5.855172 4.652802 5.766564 5.389788 4.755408 14 C 7.356751 5.663365 7.412990 6.512419 5.584328 15 C 4.557673 5.509451 3.809438 5.630119 6.052896 16 C 6.997126 7.081016 6.100874 7.816375 7.860305 17 C 5.886062 6.844833 5.108921 7.007526 7.442167 18 C 4.581960 4.868449 3.774755 5.384792 5.517570 19 C 5.904367 5.779226 5.039142 6.593025 6.542662 20 C 6.969553 7.526249 6.110163 7.976745 8.235031 21 S 8.497933 6.862402 8.194268 8.047621 7.211068 22 S 9.188950 8.099704 9.014308 8.842270 8.278460 23 C 8.779645 7.946618 8.443664 8.707466 8.287512 24 C 8.859523 8.522813 8.286787 9.230058 9.066578 25 C 8.270093 7.886956 8.029304 8.313652 8.116710 26 C 9.314697 8.316506 8.778723 9.356736 8.865738 27 C 9.353682 8.595105 8.706521 9.602327 9.235877 28 C 8.310228 8.176831 7.946134 8.585927 8.516462 29 S 4.671817 4.041850 5.420999 3.422138 2.978774 30 S 8.642549 8.391519 7.709436 9.358343 9.247066 31 S 9.345753 9.313861 8.665895 9.951464 9.936575 32 S 3.411296 5.178045 2.988679 4.673809 5.441589 33 F 10.058365 8.720192 9.463687 10.006249 9.347984 34 F 10.129128 9.231487 9.333688 10.449696 10.021587 35 F 8.644212 6.785300 8.671690 7.751078 6.744047 36 F 6.340546 5.661930 5.507750 6.774598 6.468343 37 F 3.648765 3.644753 2.958066 4.221963 4.227778 38 F 3.641877 2.379648 2.383609 4.132987 3.662883 39 F 4.132145 1.357440 3.661931 3.642044 2.383777 40 F 6.365772 7.706292 5.688348 7.609447 8.219852 41 F 8.214189 8.850242 7.354539 9.273687 9.571317 42 F 8.111462 8.433642 7.861477 8.501230 8.653088 43 F 8.032816 7.881497 8.024659 7.960784 7.874542 44 F 5.934184 5.025261 5.653732 5.785987 5.329988 45 F 3.731273 3.487918 4.001424 3.318617 3.176981 46 F 7.293816 5.710544 7.676368 6.116908 5.187865 47 F 1.357242 4.132022 2.383830 2.379933 3.664780 48 F 2.379334 3.640235 3.664353 1.356924 2.384456 6 7 8 9 10 6 C 0.000000 7 S 2.754431 0.000000 8 S 4.069306 6.399418 0.000000 9 C 5.094442 7.195042 2.974337 0.000000 10 C 6.223894 8.192721 5.438113 2.845085 0.000000 11 C 6.121931 8.391931 3.754880 1.395891 2.439379 12 C 4.553059 6.380420 3.729971 1.398109 2.437189 13 C 5.188780 6.940674 4.905127 2.436978 1.398276 14 C 6.620683 8.834426 4.935643 2.438612 1.396446 15 C 4.408700 2.991617 7.661407 7.240836 7.407055 16 C 6.166428 5.482118 9.231036 8.137930 7.243735 17 C 5.692060 4.007533 9.050637 8.515956 8.418828 18 C 3.964270 3.515249 6.980220 6.254069 6.117076 19 C 4.981355 4.764296 7.859426 6.778841 6.023899 20 C 6.450106 5.148353 9.747582 8.906110 8.347294 21 S 7.389078 9.208081 7.103025 4.625183 1.781394 22 S 8.480708 9.874885 8.282232 5.478852 2.990338 23 C 8.029326 9.012008 8.664587 6.089882 3.803617 24 C 8.123033 8.275422 9.935057 7.843711 6.045705 25 C 7.844653 8.482644 8.653976 6.142654 4.394467 26 C 8.272568 9.181830 9.353756 6.993859 4.558850 27 C 8.319444 8.835030 9.958881 7.809437 5.629088 28 C 7.890104 8.101303 9.302493 7.056038 5.496342 29 S 5.146029 7.112072 2.081885 1.780755 4.625263 30 S 7.586804 7.160324 10.477509 9.113243 7.692027 31 S 8.666071 8.281594 11.025881 9.213700 7.654861 32 S 4.075074 2.081257 7.132244 7.227309 8.049599 33 F 8.783259 9.952023 9.687856 7.373488 4.687770 34 F 8.869674 9.321985 10.798284 8.824045 6.572007 35 F 7.793559 10.098327 5.905212 3.663080 2.384393 36 F 5.137324 5.594507 7.552506 6.182787 4.979499 37 F 2.964668 3.358759 5.633660 4.991901 5.191123 38 F 1.357079 2.982084 5.126832 5.929730 6.525338 39 F 2.379212 5.128825 2.978061 4.112876 5.160692 40 F 6.481305 4.318466 9.892723 9.565406 9.675198 41 F 7.733727 6.233696 11.099861 10.229332 9.553807 42 F 8.043661 7.878394 9.554406 7.447410 6.338467 43 F 7.958007 8.622171 8.290819 5.666892 4.365846 44 F 5.199082 6.515539 5.854713 3.662842 2.384881 45 F 3.886436 5.296916 3.825947 2.384590 3.663211 46 F 6.959783 9.339089 3.875254 2.383308 3.663791 47 F 3.640110 3.036411 5.166961 6.196741 8.068030 48 F 4.132874 5.163856 3.042070 4.491643 7.014779 11 12 13 14 15 11 C 0.000000 12 C 2.393493 0.000000 13 C 2.774618 1.400530 0.000000 14 C 1.405737 2.774326 2.393616 0.000000 15 C 8.347076 6.018567 6.113686 8.419877 0.000000 16 C 8.910481 6.774260 6.251110 8.521636 2.845173 17 C 9.570895 7.239443 7.180235 9.529272 1.396714 18 C 7.242534 4.971882 4.882723 7.185708 1.398060 19 C 7.568932 5.433757 4.972282 7.247806 2.437179 20 C 9.817692 7.560928 7.237268 9.572923 2.439450 21 S 4.076233 4.091672 2.787686 2.759289 8.049305 22 S 5.138548 4.768701 3.523479 3.996347 8.207664 23 C 6.097067 5.032618 3.772334 5.097307 6.976074 24 C 8.221022 6.526737 5.506918 7.432192 5.653229 25 C 6.423622 4.964870 3.954417 5.669095 6.238488 26 C 6.968046 5.900585 4.580556 5.886337 7.075613 27 C 7.973148 6.584341 5.379050 7.006563 6.468815 28 C 7.501426 5.759031 4.855523 6.824877 5.535602 29 S 2.778008 2.767389 4.077899 4.088876 7.687666 30 S 9.676568 7.756949 6.954757 9.047268 4.625327 31 S 9.734362 7.841736 6.968522 9.042174 5.437756 32 S 8.491477 6.207284 6.683661 8.850360 1.781338 33 F 7.119364 6.437461 5.048769 5.889108 8.069508 34 F 8.939116 7.619379 6.400486 7.923673 7.009634 35 F 2.379621 4.130631 3.640838 1.356589 9.678242 36 F 6.765818 4.866259 4.126035 6.257589 3.663027 37 F 6.029637 3.783790 3.907852 6.113603 2.384940 38 F 6.790692 5.272590 5.597056 7.058911 4.386585 39 F 4.708810 4.051283 4.592144 5.197722 6.356142 40 F 10.694058 8.336742 8.396256 10.743578 2.384420 41 F 11.117940 8.871246 8.489852 10.817720 3.663986 42 F 8.078820 6.139216 5.498078 7.595246 5.176002 43 F 6.016000 4.603944 3.853727 5.450689 6.545232 44 F 4.131434 2.376394 1.357123 3.640003 5.186061 45 F 3.639624 1.357127 2.376596 4.131189 4.969678 46 F 1.356192 3.640068 4.130534 2.379842 9.554787 47 F 7.562301 5.739322 6.785305 8.390028 4.678745 48 F 5.767782 4.647124 5.988656 6.900729 6.568005 16 17 18 19 20 16 C 0.000000 17 C 2.438519 0.000000 18 C 2.437046 2.393568 0.000000 19 C 1.397850 2.774151 1.400769 0.000000 20 C 1.396097 1.405443 2.774643 2.393399 0.000000 21 S 7.230367 8.850300 6.685064 6.210791 8.492958 22 S 7.204231 8.845539 6.957725 6.394611 8.400475 23 C 5.625667 7.420711 5.779641 5.010870 6.828564 24 C 3.545420 5.585873 4.760400 3.630511 4.647585 25 C 5.104425 6.631336 5.206162 4.568473 6.130417 26 C 5.250692 7.358960 5.860537 4.829937 6.559070 27 C 4.262942 6.511741 5.391323 4.178500 5.539976 28 C 4.075995 5.671299 4.666511 3.867875 5.019845 29 S 9.111593 9.039080 6.957332 7.760808 9.669685 30 S 1.780725 4.088863 4.077855 2.766994 2.778369 31 S 2.974160 4.933778 4.906075 3.731140 3.753022 32 S 4.625143 2.758068 2.788857 4.092585 4.075169 33 F 6.197044 8.390418 6.787639 5.741106 7.562333 34 F 4.486109 6.895150 5.983922 4.641992 5.762420 35 F 9.574717 10.746404 8.403475 8.347767 10.699656 36 F 2.384417 4.130984 2.376603 1.357095 3.639612 37 F 3.662659 3.640175 1.357109 2.376358 4.131431 38 F 5.700929 5.485681 3.865159 4.624773 6.055943 39 F 7.481525 7.622456 5.514782 6.165950 8.112927 40 F 3.663204 1.356645 3.640666 4.130519 2.379576 41 F 2.383377 2.379735 4.130575 3.639884 1.356204 42 F 4.124187 5.209277 4.609572 4.066968 4.718363 43 F 5.942155 7.073527 5.619784 5.291458 6.801932 44 F 4.983084 6.106215 3.903837 3.777386 6.020770 45 F 6.171986 6.243707 4.121391 4.860782 6.751573 46 F 10.236074 10.817048 8.496712 8.881463 11.119836 47 F 7.366575 5.877543 5.044797 6.433976 7.108917 48 F 8.824345 7.916207 6.404015 7.624585 8.933842 21 22 23 24 25 21 S 0.000000 22 S 2.081293 0.000000 23 C 2.988269 1.779742 0.000000 24 C 5.441602 4.620792 2.841304 0.000000 25 C 4.069901 2.754622 1.395254 2.436953 0.000000 26 C 3.416459 2.786940 1.398565 2.436636 2.395030 27 C 4.677511 4.091043 2.436949 1.398800 2.776131 28 C 5.174307 4.070783 2.435890 1.395386 1.404016 29 S 6.405814 7.156496 7.696888 9.226742 7.560333 30 S 7.254752 7.116001 5.424092 2.979535 5.150626 31 S 7.133039 6.399531 4.620374 1.779374 4.069242 32 S 9.003847 9.226636 8.207137 7.214714 7.405392 33 F 3.168388 3.035530 2.383830 3.664978 3.639806 34 F 5.467848 5.163622 3.664612 2.384613 4.132883 35 F 2.990032 4.300637 5.675683 8.212655 6.457327 36 F 4.965070 5.312364 4.014961 3.183218 3.903127 37 F 6.039465 6.536207 5.669012 5.335337 5.218973 38 F 7.413327 8.616178 8.024669 7.888012 7.961333 39 F 6.354872 7.871942 7.861898 8.665877 8.040589 40 F 10.172696 10.108304 8.678177 6.744659 7.802486 41 F 9.564316 9.344134 7.679417 5.186911 6.964328 42 F 6.291484 5.129166 3.661812 2.383694 2.379342 43 F 4.449479 2.982974 2.383514 3.662700 1.357084 44 F 3.038306 3.378145 2.966034 4.220224 2.972596 45 F 5.161261 5.603787 5.504069 6.450108 5.125838 46 F 5.133740 6.219136 7.338878 9.556463 7.703275 47 F 9.492397 9.962349 9.464700 9.336362 8.781038 48 F 8.695857 9.332449 9.334284 10.010293 8.860833 26 27 28 29 30 26 C 0.000000 27 C 1.401346 0.000000 28 C 2.774911 2.394964 0.000000 29 S 8.637613 9.349000 8.362337 0.000000 30 S 4.671725 3.420530 4.045657 10.304769 0.000000 31 S 4.092684 2.789959 2.751727 10.455269 2.081759 32 S 8.503484 8.049042 6.874078 7.249867 6.405754 33 F 1.357235 2.379818 4.131976 9.101034 5.469862 34 F 2.379246 1.356947 3.640094 10.379380 3.197320 35 F 6.368103 7.612017 7.687197 5.154057 9.927110 36 F 3.737461 3.320912 3.501514 7.409387 3.000843 37 F 5.940418 5.787789 5.040041 5.649610 5.139023 38 F 8.035441 7.970334 7.891421 6.256061 6.972012 39 F 8.121244 8.516966 8.437035 4.412465 8.574050 40 F 8.645763 7.749997 6.791472 9.914244 5.154406 41 F 7.293516 6.114817 5.713305 11.005113 3.024599 42 F 4.132096 3.642250 1.357442 8.533538 4.418054 43 F 3.642001 4.132967 2.379727 6.934765 6.261823 44 F 3.647123 4.214137 3.643765 5.139494 5.639468 45 F 6.335272 6.762678 5.643028 3.001251 7.398897 46 F 8.212663 9.270777 8.822334 3.024230 11.015093 47 F 10.055851 9.998189 8.711170 5.471077 9.095053 48 F 10.131618 10.446678 9.216645 3.203281 10.381714 31 32 33 34 35 31 S 0.000000 32 S 7.102119 0.000000 33 F 5.167475 9.495677 0.000000 34 F 3.042641 8.691561 2.726290 0.000000 35 F 9.888123 10.173798 6.113807 8.438863 0.000000 36 F 3.828165 5.162504 4.513205 3.827918 7.254669 37 F 5.855894 3.041117 6.764996 6.503081 7.375408 38 F 8.314332 4.458259 8.444915 8.324752 8.141272 39 F 9.575156 6.297696 8.315491 9.053665 6.145499 40 F 5.902643 2.987310 9.706337 8.102300 11.990970 41 F 3.871655 5.132277 8.284708 6.155714 11.909064 42 F 2.977616 6.370065 5.489263 4.766741 8.567679 43 F 5.126345 7.436153 4.765835 5.489827 6.300604 44 F 5.623243 6.038884 4.362100 5.263388 4.767522 45 F 7.530259 4.959130 7.069794 7.802563 5.487618 46 F 11.086323 9.563045 8.266635 10.214444 2.719803 47 F 9.671017 3.157339 10.918395 10.815472 9.706254 48 F 10.782526 5.460689 10.825012 11.393284 8.107723 36 37 38 39 40 36 F 0.000000 37 F 2.717057 0.000000 38 F 4.740241 3.166664 0.000000 39 F 5.782431 4.328315 2.721153 0.000000 40 F 5.487477 4.767594 6.338608 8.594468 0.000000 41 F 4.766140 5.487472 7.273592 9.422667 2.720049 42 F 4.131423 5.109509 8.166798 8.895756 6.154791 43 F 4.778586 5.447469 8.298032 8.154045 8.153917 44 F 2.917057 3.217682 5.420528 5.091351 7.367758 45 F 4.633078 2.922816 4.759423 4.116888 7.238324 46 F 8.088746 7.239844 7.686927 5.328778 11.904308 47 F 7.069640 4.363978 4.765928 5.489314 6.098574 48 F 7.813563 5.274274 5.489820 4.766672 8.425773 41 42 43 44 45 41 F 0.000000 42 F 5.333731 0.000000 43 F 7.693398 2.720782 0.000000 44 F 7.229769 4.327620 3.182448 0.000000 45 F 8.072032 5.757463 4.729445 2.717529 0.000000 46 F 12.431833 9.383789 7.226958 5.487460 4.766241 47 F 8.254452 8.302767 8.445498 6.762261 4.510651 48 F 10.206386 9.029465 8.311966 6.507812 3.832544 46 47 48 46 F 0.000000 47 F 8.285803 0.000000 48 F 6.161175 2.725962 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.53D-03 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 6 0 3.445642 3.093631 -0.490629 2 6 0 3.553614 1.260324 1.589684 3 6 0 2.596808 3.272750 0.605939 4 6 0 4.327566 2.005802 -0.550660 5 6 0 4.381992 1.065870 0.483352 6 6 0 2.672902 2.351536 1.651510 7 16 0 1.478678 4.652631 0.721090 8 16 0 5.487574 -0.327782 0.443980 9 6 0 3.392304 -2.153031 -0.616676 10 6 0 1.087535 -3.521722 0.336861 11 6 0 3.483384 -3.453148 -0.116763 12 6 0 2.132474 -1.547133 -0.637301 13 6 0 1.000221 -2.215844 -0.155313 14 6 0 2.343763 -4.131474 0.349324 15 6 0 -1.088309 3.527532 -0.325092 16 6 0 -3.401210 2.157204 0.606412 17 6 0 -2.346249 4.133682 -0.356381 18 6 0 -1.003705 2.224489 0.174399 19 6 0 -2.140347 1.554977 0.645517 20 6 0 -3.489550 3.454733 0.098769 21 16 0 -0.323367 -4.372641 1.014103 22 16 0 -1.477384 -4.662623 -0.693509 23 6 0 -2.592511 -3.279144 -0.593692 24 6 0 -4.375167 -1.068829 -0.495460 25 6 0 -2.660077 -2.363765 -1.644524 26 6 0 -3.448217 -3.092130 0.496617 27 6 0 -4.328863 -2.003122 0.544538 28 6 0 -3.539677 -1.270565 -1.594715 29 16 0 4.816190 -1.304529 -1.267585 30 16 0 -4.830623 1.307457 1.243348 31 16 0 -5.480670 0.325279 -0.473186 32 16 0 0.326456 4.381084 -0.990714 33 9 0 -3.423314 -3.970431 1.531051 34 9 0 -5.137232 -1.852291 1.623933 35 9 0 2.479774 -5.395437 0.822855 36 9 0 -2.007209 0.296595 1.135880 37 9 0 0.195741 1.590686 0.211359 38 9 0 1.874763 2.493767 2.739815 39 9 0 3.580867 0.377263 2.620268 40 9 0 -2.479441 5.394849 -0.838254 41 9 0 -4.691574 4.080314 0.043296 42 9 0 -3.558385 -0.393489 -2.630589 43 9 0 -1.854811 -2.512748 -2.726665 44 9 0 -0.198236 -1.579364 -0.174700 45 9 0 1.996671 -0.286498 -1.121191 46 9 0 4.684125 -4.082506 -0.079575 47 9 0 3.412814 3.977463 -1.520129 48 9 0 5.128156 1.862076 -1.636772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573911 0.0470849 0.0294893 Leave Link 202 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9050.5778062598 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:04:59 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000162 0.000044 0.001233 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56121401593 Leave Link 401 at Mon Sep 24 19:05:14 2018, MaxMem= 262144000 cpu: 14.6 elap: 14.7 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76878872593 DIIS: error= 9.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76878872593 IErMin= 1 ErrMin= 9.60D-04 ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=3.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -5611.76958699153 Delta-E= -0.000798265593 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76958699153 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-05 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.457D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.456D+00 0.146D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=1.47D-03 DE=-7.98D-04 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.51D+00 E= -5611.76970750829 Delta-E= -0.000120516765 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76970750829 IErMin= 3 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-07 BMatP= 4.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00-0.401D+00 0.129D+01 Coeff: 0.107D+00-0.401D+00 0.129D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.80D-04 DE=-1.21D-04 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 1.55D+00 1.49D+00 E= -5611.76971092073 Delta-E= -0.000003412442 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971092073 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 9.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-01-0.120D+00 0.197D-01 0.106D+01 Coeff: 0.370D-01-0.120D+00 0.197D-01 0.106D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.02D-04 DE=-3.41D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -5611.76971793137 Delta-E= -0.000007010636 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76971793137 IErMin= 1 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.02D-04 DE=-7.01D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 E= -5611.76971798169 Delta-E= -0.000000050317 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971798169 IErMin= 2 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-01 0.905D+00 Coeff: 0.948D-01 0.905D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.55D-05 DE=-5.03D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 1.13D+00 E= -5611.76971799155 Delta-E= -0.000000009861 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971799155 IErMin= 3 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00 0.925D-01 0.108D+01 Coeff: -0.170D+00 0.925D-01 0.108D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.17D-05 DE=-9.86D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.39D+00 1.24D+00 E= -5611.76971799548 Delta-E= -0.000000003933 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971799548 IErMin= 4 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.145D+00-0.185D+00 0.132D+01 Coeff: 0.107D-01-0.145D+00-0.185D+00 0.132D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=6.45D-06 DE=-3.93D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 1.48D+00 1.49D+00 1.44D+00 E= -5611.76971799594 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971799594 IErMin= 5 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.356D-01-0.120D+00 0.288D+00 0.853D+00 Coeff: 0.141D-01-0.356D-01-0.120D+00 0.288D+00 0.853D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.03D-06 DE=-4.60D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.49D+00 1.51D+00 1.55D+00 1.02D+00 E= -5611.76971799596 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76971799596 IErMin= 6 ErrMin= 5.98D-08 ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-02 0.334D-01 0.634D-01-0.267D+00-0.319D+00 0.150D+01 Coeff: -0.665D-02 0.334D-01 0.634D-01-0.267D+00-0.319D+00 0.150D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=5.02D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.46D-09 CP: 1.00D+00 1.49D+00 1.52D+00 1.60D+00 1.25D+00 CP: 1.67D+00 E= -5611.76971799603 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76971799603 IErMin= 7 ErrMin= 2.31D-08 ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.659D-02 0.165D-01-0.481D-01-0.119D+00 0.892D-01 Coeff-Com: 0.106D+01 Coeff: -0.204D-02 0.659D-02 0.165D-01-0.481D-01-0.119D+00 0.892D-01 Coeff: 0.106D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=1.58D-07 DE=-7.28D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971800 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0118 KE= 5.546208136359D+03 PE=-3.142625778452D+04 EE= 1.121770212391D+04 Leave Link 502 at Mon Sep 24 19:05:53 2018, MaxMem= 262144000 cpu: 38.1 elap: 39.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:05:54 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:05:54 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:06:23 2018, MaxMem= 262144000 cpu: 29.2 elap: 29.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 1.40684899D-03 2.83576372D-03 1.46175581D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028784 -0.000068069 -0.000053828 2 6 0.000138564 -0.000109427 -0.000007481 3 6 -0.000015776 0.000114676 0.000128755 4 6 -0.000028072 -0.000141178 0.000053930 5 6 -0.000033770 0.000234753 -0.000021866 6 6 -0.000152156 -0.000021106 -0.000105022 7 16 -0.000007322 -0.000013324 -0.000026416 8 16 0.000010309 -0.000007634 -0.000047099 9 6 0.000019018 -0.000016768 -0.000056452 10 6 -0.000121612 -0.000054695 0.000133009 11 6 0.000046307 -0.000040723 0.000096874 12 6 0.000086453 -0.000167271 -0.000138049 13 6 0.000045769 0.000147686 0.000124871 14 6 -0.000008744 0.000076268 -0.000106491 15 6 -0.000033294 0.000035054 -0.000090772 16 6 -0.000080651 -0.000022367 0.000085843 17 6 0.000036210 -0.000079482 -0.000047684 18 6 0.000026255 -0.000128468 -0.000025451 19 6 -0.000032554 0.000087796 0.000009166 20 6 0.000002111 0.000096927 0.000028724 21 16 0.000031534 -0.000001894 -0.000056143 22 16 0.000006579 0.000023115 0.000043031 23 6 0.000000686 -0.000014817 -0.000066537 24 6 0.000072847 -0.000101501 0.000094988 25 6 -0.000041703 -0.000030144 0.000071052 26 6 0.000174146 -0.000006296 0.000006264 27 6 -0.000199705 0.000058709 -0.000019210 28 6 0.000035235 0.000038896 -0.000100670 29 16 -0.000041019 -0.000019560 0.000037635 30 16 0.000018632 0.000039335 -0.000050627 31 16 -0.000004416 0.000001531 0.000067767 32 16 0.000025145 0.000004744 0.000038621 33 9 0.000001451 -0.000033342 0.000001188 34 9 -0.000006364 -0.000023804 -0.000007376 35 9 0.000001236 0.000004552 0.000018908 36 9 0.000014355 0.000004415 -0.000002968 37 9 0.000003571 0.000006755 0.000013921 38 9 -0.000009479 -0.000000459 0.000015171 39 9 0.000012589 0.000003620 -0.000005238 40 9 0.000004687 0.000008669 0.000008777 41 9 -0.000000870 -0.000004777 -0.000003872 42 9 -0.000023264 -0.000001359 0.000019590 43 9 0.000024438 -0.000001894 0.000005466 44 9 -0.000014657 -0.000002619 -0.000027560 45 9 -0.000019607 0.000040779 0.000000084 46 9 0.000001896 0.000010167 -0.000013195 47 9 -0.000020120 0.000038308 -0.000016741 48 9 0.000026348 0.000036218 -0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234753 RMS 0.000063523 Leave Link 716 at Mon Sep 24 19:06:23 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148537 RMS 0.000038328 Search for a local minimum. Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38328D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.83D-06 DEPred=-5.06D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 9.2555D-01 1.0261D-01 Trust test= 1.15D+00 RLast= 3.42D-02 DXMaxT set to 5.50D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00233 0.00549 0.00806 0.00834 0.00943 Eigenvalues --- 0.01450 0.01591 0.01725 0.01826 0.01832 Eigenvalues --- 0.01836 0.01850 0.01873 0.01917 0.01945 Eigenvalues --- 0.01995 0.02006 0.02047 0.02052 0.02062 Eigenvalues --- 0.02068 0.02072 0.02075 0.02078 0.02079 Eigenvalues --- 0.02082 0.02086 0.02091 0.02094 0.02099 Eigenvalues --- 0.02103 0.02104 0.02107 0.02117 0.02129 Eigenvalues --- 0.02177 0.02208 0.02768 0.02946 0.03127 Eigenvalues --- 0.03331 0.04141 0.07318 0.08901 0.13390 Eigenvalues --- 0.14521 0.15325 0.18124 0.21964 0.24137 Eigenvalues --- 0.24326 0.24902 0.24976 0.24986 0.24991 Eigenvalues --- 0.24993 0.24994 0.24995 0.24995 0.24996 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 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25004 0.25055 Eigenvalues --- 0.25086 0.25155 0.25466 0.25554 0.25757 Eigenvalues --- 0.25897 0.26227 0.27967 0.28141 0.28502 Eigenvalues --- 0.28567 0.28667 0.28828 0.28908 0.29209 Eigenvalues --- 0.31630 0.32167 0.40427 0.41082 0.41225 Eigenvalues --- 0.41620 0.41638 0.41742 0.41839 0.42133 Eigenvalues --- 0.44551 0.44847 0.44943 0.44965 0.45070 Eigenvalues --- 0.45109 0.45145 0.45213 0.45315 0.45332 Eigenvalues --- 0.45574 0.45882 0.46236 0.46503 0.46601 Eigenvalues --- 0.49612 0.51919 0.58717 0.59036 0.59068 Eigenvalues --- 0.59144 0.59170 0.59278 0.59418 0.59467 Eigenvalues --- 0.59495 0.59536 0.59549 0.59627 0.59699 Eigenvalues --- 0.59776 0.60549 0.62834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.69679525D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -5.83D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1164370923D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 3.72D-06 Info= 0 Equed=N FErr= 1.63D-13 BErr= 8.42D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.16226 0.06325 -0.16632 -0.11615 0.07434 RFO-DIIS coefs: -0.00605 -0.01133 Iteration 1 RMS(Cart)= 0.00625714 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 ITry= 1 IFail=0 DXMaxC= 2.53D-02 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64228 0.00008 -0.00001 0.00018 0.00018 2.64246 R2 2.64883 0.00002 0.00011 -0.00012 -0.00000 2.64883 R3 2.56482 -0.00001 -0.00005 -0.00002 -0.00007 2.56475 R4 2.63750 -0.00009 0.00006 -0.00021 -0.00016 2.63734 R5 2.65251 0.00013 -0.00000 0.00019 0.00019 2.65270 R6 2.56519 0.00001 -0.00001 0.00002 0.00001 2.56520 R7 2.63726 -0.00006 0.00001 -0.00015 -0.00014 2.63713 R8 3.36326 -0.00001 0.00008 -0.00010 -0.00002 3.36324 R9 2.64266 0.00007 -0.00005 0.00021 0.00016 2.64282 R10 2.56421 -0.00002 -0.00003 -0.00002 -0.00005 2.56416 R11 3.36251 0.00004 0.00006 0.00010 0.00015 3.36266 R12 2.56451 0.00001 -0.00003 0.00002 -0.00001 2.56450 R13 3.93301 0.00003 0.00016 -0.00010 0.00006 3.93306 R14 3.93419 0.00008 0.00001 0.00016 0.00018 3.93437 R15 2.63785 0.00005 -0.00004 0.00012 0.00008 2.63793 R16 2.64204 -0.00004 -0.00000 -0.00005 -0.00006 2.64199 R17 3.36514 0.00001 -0.00010 0.00004 -0.00006 3.36508 R18 2.64236 -0.00006 0.00003 -0.00014 -0.00012 2.64224 R19 2.63890 0.00008 0.00004 0.00017 0.00021 2.63911 R20 3.36635 -0.00002 -0.00004 -0.00015 -0.00019 3.36615 R21 2.65646 0.00002 0.00005 -0.00012 -0.00006 2.65640 R22 2.56283 0.00001 -0.00001 0.00001 0.00000 2.56283 R23 2.64662 0.00015 -0.00004 0.00028 0.00023 2.64685 R24 2.56460 0.00000 -0.00002 -0.00000 -0.00002 2.56457 R25 2.56459 -0.00000 -0.00002 0.00001 -0.00001 2.56458 R26 2.56358 0.00001 0.00002 -0.00001 0.00001 2.56359 R27 2.63941 0.00001 -0.00007 0.00004 -0.00003 2.63938 R28 2.64195 -0.00000 0.00007 -0.00002 0.00005 2.64200 R29 3.36624 -0.00001 0.00004 -0.00015 -0.00010 3.36614 R30 2.64155 0.00004 0.00007 0.00006 0.00013 2.64168 R31 2.63824 -0.00001 -0.00004 -0.00000 -0.00004 2.63820 R32 3.36508 0.00002 0.00002 -0.00006 -0.00004 3.36504 R33 2.65590 0.00010 0.00012 0.00006 0.00018 2.65608 R34 2.56369 -0.00001 -0.00003 -0.00001 -0.00005 2.56364 R35 2.64707 0.00007 -0.00004 0.00009 0.00004 2.64711 R36 2.56456 -0.00001 -0.00002 0.00002 -0.00001 2.56456 R37 2.56454 0.00001 0.00000 0.00001 0.00001 2.56455 R38 2.56285 -0.00000 -0.00000 -0.00001 -0.00002 2.56284 R39 3.93307 0.00004 -0.00007 0.00006 -0.00001 3.93307 R40 3.36323 -0.00000 -0.00001 0.00002 0.00001 3.36323 R41 2.63665 0.00002 0.00012 -0.00000 0.00012 2.63677 R42 2.64290 -0.00002 -0.00016 0.00005 -0.00010 2.64280 R43 2.64335 -0.00004 -0.00008 -0.00006 -0.00014 2.64321 R44 2.63690 0.00002 0.00006 0.00003 0.00009 2.63699 R45 3.36253 0.00004 0.00004 0.00008 0.00012 3.36265 R46 2.65321 0.00001 -0.00003 -0.00008 -0.00011 2.65310 R47 2.56452 0.00001 -0.00007 0.00004 -0.00003 2.56449 R48 2.64816 0.00014 0.00012 0.00015 0.00027 2.64843 R49 2.56480 -0.00002 0.00001 -0.00006 -0.00005 2.56476 R50 2.56426 -0.00002 0.00001 -0.00005 -0.00005 2.56421 R51 2.56519 0.00001 -0.00002 0.00002 -0.00001 2.56519 R52 3.93395 0.00010 0.00010 0.00017 0.00027 3.93422 A1 2.11176 -0.00000 0.00005 -0.00003 0.00002 2.11179 A2 2.09067 -0.00003 -0.00015 -0.00007 -0.00022 2.09045 A3 2.08072 0.00004 0.00010 0.00010 0.00020 2.08092 A4 2.11254 0.00000 0.00005 -0.00005 0.00000 2.11254 A5 2.09353 -0.00001 -0.00006 0.00002 -0.00005 2.09349 A6 2.07703 0.00001 0.00002 0.00003 0.00005 2.07709 A7 2.05997 -0.00001 0.00000 0.00000 0.00000 2.05998 A8 2.13111 -0.00002 -0.00070 0.00003 -0.00066 2.13045 A9 2.09159 0.00003 0.00069 -0.00003 0.00065 2.09223 A10 2.11116 -0.00001 -0.00006 -0.00002 -0.00009 2.11107 A11 2.08025 0.00005 0.00008 0.00015 0.00024 2.08049 A12 2.09172 -0.00005 -0.00001 -0.00013 -0.00014 2.09158 A13 2.05936 0.00000 0.00002 0.00006 0.00007 2.05944 A14 2.08913 0.00005 0.00016 0.00015 0.00031 2.08945 A15 2.13442 -0.00005 -0.00018 -0.00021 -0.00038 2.13404 A16 2.11108 0.00001 -0.00004 0.00003 -0.00001 2.11107 A17 2.07810 0.00000 0.00003 -0.00002 0.00001 2.07811 A18 2.09390 -0.00002 0.00001 -0.00002 -0.00001 2.09389 A19 1.76546 0.00004 -0.00007 -0.00016 -0.00026 1.76520 A20 1.75715 0.00004 -0.00045 0.00052 0.00004 1.75719 A21 2.05750 -0.00005 -0.00001 -0.00015 -0.00016 2.05734 A22 2.12061 0.00014 0.00044 0.00030 0.00076 2.12137 A23 2.10439 -0.00010 -0.00040 -0.00017 -0.00059 2.10379 A24 2.05681 -0.00005 -0.00008 -0.00010 -0.00018 2.05663 A25 2.12995 0.00010 0.00102 -0.00002 0.00098 2.13092 A26 2.09501 -0.00005 -0.00098 0.00011 -0.00085 2.09415 A27 2.11213 0.00000 -0.00001 -0.00002 -0.00003 2.11210 A28 2.09418 -0.00001 -0.00003 0.00003 -0.00000 2.09417 A29 2.07687 0.00001 0.00004 -0.00000 0.00004 2.07691 A30 2.11354 0.00005 0.00003 0.00017 0.00020 2.11375 A31 2.09207 -0.00000 -0.00008 0.00005 -0.00004 2.09203 A32 2.07754 -0.00004 0.00005 -0.00022 -0.00018 2.07736 A33 2.11364 -0.00000 0.00004 -0.00009 -0.00005 2.11359 A34 2.09229 0.00004 0.00003 0.00017 0.00020 2.09249 A35 2.07725 -0.00004 -0.00007 -0.00009 -0.00016 2.07710 A36 2.11254 0.00005 0.00004 0.00017 0.00021 2.11275 A37 2.09456 -0.00005 -0.00002 -0.00014 -0.00016 2.09439 A38 2.07607 -0.00000 -0.00002 -0.00003 -0.00005 2.07603 A39 2.05668 -0.00005 0.00003 -0.00011 -0.00008 2.05660 A40 2.09322 0.00002 0.00042 -0.00004 0.00040 2.09362 A41 2.13180 0.00002 -0.00044 0.00014 -0.00032 2.13148 A42 2.05743 -0.00005 0.00004 -0.00015 -0.00011 2.05732 A43 2.10419 -0.00005 0.00005 -0.00024 -0.00022 2.10397 A44 2.12089 0.00010 -0.00009 0.00039 0.00032 2.12121 A45 2.11268 0.00004 -0.00004 0.00013 0.00008 2.11276 A46 2.09419 -0.00001 0.00002 0.00000 0.00003 2.09421 A47 2.07630 -0.00003 0.00002 -0.00013 -0.00011 2.07619 A48 2.11359 0.00001 0.00002 -0.00002 0.00000 2.11360 A49 2.09266 0.00001 -0.00011 0.00011 -0.00000 2.09266 A50 2.07692 -0.00002 0.00009 -0.00008 0.00000 2.07693 A51 2.11367 0.00004 -0.00005 0.00014 0.00009 2.11376 A52 2.09219 -0.00001 -0.00004 0.00000 -0.00004 2.09215 A53 2.07729 -0.00003 0.00009 -0.00014 -0.00006 2.07723 A54 2.11211 0.00001 0.00000 0.00001 0.00001 2.11212 A55 2.09400 0.00000 -0.00003 0.00007 0.00004 2.09404 A56 2.07707 -0.00001 0.00003 -0.00008 -0.00005 2.07702 A57 1.76582 0.00012 0.00087 -0.00029 0.00057 1.76639 A58 1.76511 -0.00002 0.00008 -0.00009 -0.00005 1.76506 A59 2.09220 0.00007 -0.00013 0.00035 0.00021 2.09241 A60 2.13061 -0.00007 0.00010 -0.00037 -0.00027 2.13035 A61 2.05985 0.00000 0.00002 0.00003 0.00005 2.05990 A62 2.05932 0.00002 -0.00000 0.00009 0.00009 2.05941 A63 2.13479 -0.00008 -0.00033 -0.00023 -0.00055 2.13424 A64 2.08878 0.00007 0.00034 0.00015 0.00049 2.08927 A65 2.11116 0.00000 0.00002 -0.00004 -0.00002 2.11114 A66 2.09417 -0.00003 -0.00006 -0.00005 -0.00011 2.09406 A67 2.07775 0.00003 0.00004 0.00009 0.00013 2.07788 A68 2.11189 -0.00001 -0.00005 -0.00000 -0.00005 2.11184 A69 2.09026 -0.00002 0.00006 -0.00005 0.00000 2.09027 A70 2.08100 0.00002 -0.00001 0.00006 0.00005 2.08105 A71 2.11114 -0.00002 0.00006 -0.00011 -0.00006 2.11109 A72 2.09146 -0.00001 -0.00008 0.00005 -0.00002 2.09143 A73 2.08054 0.00003 0.00002 0.00006 0.00008 2.08062 A74 2.11254 0.00001 -0.00005 0.00002 -0.00002 2.11251 A75 2.09381 -0.00004 -0.00001 -0.00010 -0.00011 2.09370 A76 2.07676 0.00003 0.00005 0.00008 0.00014 2.07689 A77 1.75270 0.00012 -0.00028 0.00046 0.00017 1.75288 A78 1.75266 0.00011 0.00022 0.00001 0.00021 1.75287 A79 1.75785 0.00002 -0.00054 0.00026 -0.00032 1.75753 A80 1.76693 0.00009 -0.00027 0.00009 -0.00019 1.76673 D1 0.02237 0.00003 -0.00033 0.00056 0.00023 0.02260 D2 3.12954 0.00002 -0.00089 0.00069 -0.00019 3.12935 D3 -3.12786 0.00003 -0.00002 0.00071 0.00069 -3.12717 D4 -0.02069 0.00002 -0.00057 0.00084 0.00028 -0.02041 D5 0.00264 -0.00002 0.00003 -0.00036 -0.00033 0.00231 D6 3.13325 -0.00000 0.00028 0.00026 0.00053 3.13378 D7 -3.13036 -0.00002 -0.00028 -0.00052 -0.00079 -3.13116 D8 0.00025 -0.00000 -0.00003 0.00010 0.00007 0.00032 D9 0.02173 -0.00001 -0.00054 -0.00014 -0.00068 0.02105 D10 3.13927 0.00001 -0.00054 0.00014 -0.00040 3.13887 D11 -3.13380 -0.00001 -0.00018 0.00004 -0.00014 -3.13394 D12 -0.01627 0.00002 -0.00018 0.00032 0.00015 -0.01612 D13 0.00329 0.00002 0.00024 0.00036 0.00060 0.00389 D14 3.12890 -0.00000 0.00031 -0.00020 0.00011 3.12901 D15 -3.12449 0.00002 -0.00012 0.00017 0.00006 -3.12443 D16 0.00112 -0.00001 -0.00004 -0.00038 -0.00043 0.00069 D17 -0.02528 -0.00003 0.00020 -0.00055 -0.00036 -0.02564 D18 3.13244 -0.00000 0.00013 0.00001 0.00014 3.13257 D19 -3.13326 -0.00002 0.00077 -0.00068 0.00007 -3.13319 D20 0.02446 0.00001 0.00069 -0.00012 0.00057 0.02502 D21 1.02915 0.00000 0.00597 -0.00111 0.00487 1.03402 D22 -2.14747 -0.00001 0.00540 -0.00097 0.00444 -2.14303 D23 -0.02464 0.00001 0.00041 0.00015 0.00055 -0.02409 D24 -3.14151 -0.00002 0.00041 -0.00015 0.00025 -3.14126 D25 3.12801 -0.00001 0.00015 -0.00048 -0.00033 3.12768 D26 0.01114 -0.00004 0.00015 -0.00077 -0.00063 0.01051 D27 2.10394 0.00000 -0.00048 0.00136 0.00088 2.10482 D28 -1.06278 0.00003 -0.00048 0.00166 0.00119 -1.06160 D29 1.68948 -0.00001 -0.00222 -0.00003 -0.00227 1.68720 D30 -1.39899 0.00003 -0.00123 -0.00016 -0.00135 -1.40034 D31 0.00138 -0.00002 0.00046 -0.00083 -0.00037 0.00101 D32 3.13921 0.00001 0.00027 0.00008 0.00035 3.13956 D33 -3.10037 -0.00003 -0.00021 -0.00050 -0.00071 -3.10109 D34 0.03746 0.00000 -0.00040 0.00041 0.00001 0.03746 D35 0.01468 0.00002 -0.00049 0.00076 0.00027 0.01495 D36 -3.13579 -0.00003 -0.00124 0.00018 -0.00106 -3.13685 D37 3.11682 0.00003 0.00019 0.00044 0.00064 3.11746 D38 -0.03365 -0.00002 -0.00055 -0.00014 -0.00069 -0.03434 D39 -1.60297 0.00000 0.00289 -0.00029 0.00259 -1.60038 D40 1.57952 -0.00001 0.00219 0.00005 0.00222 1.58174 D41 0.01495 0.00003 0.00029 0.00029 0.00058 0.01553 D42 -3.13081 0.00003 0.00085 -0.00026 0.00059 -3.13022 D43 3.09924 -0.00000 -0.00068 0.00023 -0.00046 3.09878 D44 -0.04652 -0.00000 -0.00012 -0.00032 -0.00045 -0.04697 D45 0.00112 -0.00003 -0.00032 -0.00037 -0.00068 0.00043 D46 3.13661 -0.00001 0.00003 -0.00042 -0.00039 3.13622 D47 -3.08437 -0.00001 0.00057 -0.00030 0.00027 -3.08410 D48 0.05113 0.00001 0.00092 -0.00035 0.00056 0.05169 D49 1.20678 0.00003 -0.00561 0.00023 -0.00539 1.20139 D50 -1.99334 0.00000 -0.00658 0.00016 -0.00643 -1.99977 D51 -0.00934 0.00002 -0.00006 0.00066 0.00060 -0.00874 D52 3.13829 0.00001 -0.00040 0.00071 0.00031 3.13859 D53 3.13598 -0.00000 0.00013 -0.00025 -0.00012 3.13587 D54 0.00042 -0.00002 -0.00021 -0.00019 -0.00041 0.00002 D55 -0.02335 -0.00002 0.00012 -0.00050 -0.00039 -0.02374 D56 3.12237 -0.00002 -0.00044 0.00004 -0.00040 3.12197 D57 3.12704 0.00002 0.00086 0.00007 0.00093 3.12797 D58 -0.01042 0.00002 0.00030 0.00061 0.00091 -0.00951 D59 -0.00078 0.00002 0.00018 0.00034 0.00051 -0.00027 D60 -3.13619 0.00001 -0.00030 0.00042 0.00012 -3.13607 D61 3.08368 0.00001 0.00034 0.00003 0.00036 3.08404 D62 -0.05173 -0.00001 -0.00014 0.00011 -0.00003 -0.05176 D63 -0.01515 -0.00002 -0.00012 -0.00042 -0.00054 -0.01569 D64 3.12996 -0.00001 -0.00009 0.00012 0.00003 3.12999 D65 -3.09827 -0.00001 -0.00032 -0.00009 -0.00041 -3.09868 D66 0.04685 0.00001 -0.00029 0.00044 0.00016 0.04700 D67 2.01226 -0.00005 -0.00467 -0.00171 -0.00637 2.00589 D68 -1.18900 -0.00007 -0.00449 -0.00205 -0.00652 -1.19552 D69 -0.01433 -0.00002 0.00023 -0.00071 -0.00047 -0.01481 D70 3.13716 -0.00000 0.00027 -0.00030 -0.00002 3.13714 D71 -3.11708 -0.00002 0.00046 -0.00075 -0.00029 -3.11737 D72 0.03442 -0.00000 0.00050 -0.00034 0.00016 0.03457 D73 -0.00160 0.00002 -0.00018 0.00063 0.00044 -0.00116 D74 -3.13964 0.00000 0.00006 -0.00006 -0.00001 -3.13964 D75 3.10075 0.00002 -0.00041 0.00066 0.00025 3.10100 D76 -0.03728 -0.00000 -0.00017 -0.00003 -0.00020 -0.03748 D77 -1.58202 -0.00001 -0.00048 0.00050 0.00004 -1.58197 D78 1.59986 -0.00001 -0.00024 0.00047 0.00024 1.60010 D79 0.00922 -0.00002 -0.00002 -0.00046 -0.00048 0.00874 D80 -3.13590 -0.00000 -0.00026 0.00022 -0.00003 -3.13593 D81 -3.13850 -0.00001 0.00045 -0.00054 -0.00009 -3.13859 D82 -0.00043 0.00001 0.00022 0.00014 0.00036 -0.00007 D83 0.02322 0.00002 -0.00008 0.00062 0.00054 0.02376 D84 -3.12819 0.00001 -0.00012 0.00022 0.00009 -3.12810 D85 -3.12186 0.00001 -0.00012 0.00009 -0.00002 -3.12189 D86 0.00991 -0.00001 -0.00016 -0.00031 -0.00047 0.00944 D87 -1.68411 0.00002 -0.00083 -0.00051 -0.00130 -1.68542 D88 2.13810 0.00002 0.00331 -0.00064 0.00267 2.14077 D89 -1.03907 0.00002 0.00310 -0.00045 0.00265 -1.03642 D90 3.13212 0.00002 -0.00018 0.00095 0.00079 3.13291 D91 -0.02578 0.00001 -0.00007 0.00071 0.00065 -0.02513 D92 0.02468 0.00003 0.00003 0.00078 0.00081 0.02550 D93 -3.13322 0.00001 0.00014 0.00054 0.00068 -3.13254 D94 -3.12810 -0.00003 0.00004 -0.00087 -0.00085 -3.12895 D95 0.02139 -0.00001 0.00032 -0.00108 -0.00076 0.02063 D96 -0.02146 -0.00003 -0.00017 -0.00068 -0.00086 -0.02232 D97 3.12803 -0.00001 0.00011 -0.00089 -0.00078 3.12725 D98 0.02442 -0.00002 -0.00008 -0.00025 -0.00032 0.02410 D99 -3.12750 -0.00001 -0.00015 0.00018 0.00003 -3.12747 D100 3.13984 0.00002 0.00057 0.00042 0.00100 3.14084 D101 -0.01208 0.00003 0.00050 0.00085 0.00135 -0.01072 D102 -0.02121 0.00002 -0.00007 0.00035 0.00027 -0.02093 D103 3.13404 0.00000 -0.00027 0.00005 -0.00022 3.13381 D104 -3.13734 -0.00002 -0.00069 -0.00030 -0.00100 -3.13834 D105 0.01790 -0.00003 -0.00089 -0.00060 -0.00150 0.01640 D106 1.05762 -0.00002 0.00039 0.00052 0.00091 1.05853 D107 -2.11057 0.00002 0.00104 0.00120 0.00225 -2.10832 D108 -0.00341 -0.00002 0.00010 -0.00064 -0.00054 -0.00394 D109 3.12467 -0.00001 0.00030 -0.00034 -0.00005 3.12462 D110 -3.12884 -0.00001 -0.00001 -0.00039 -0.00040 -3.12924 D111 -0.00077 0.00001 0.00019 -0.00010 0.00009 -0.00068 D112 -0.00315 0.00002 0.00021 0.00043 0.00063 -0.00252 D113 -3.13448 0.00001 0.00028 0.00000 0.00028 -3.13420 D114 3.13059 0.00001 -0.00008 0.00064 0.00055 3.13114 D115 -0.00075 0.00000 -0.00001 0.00021 0.00020 -0.00055 D116 1.40136 -0.00003 -0.00076 0.00055 -0.00025 1.40111 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.025339 0.001800 NO RMS Displacement 0.006259 0.001200 NO Predicted change in Energy=-1.314646D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:06:23 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289550 -0.540146 -4.444083 2 6 0 0.384793 1.563936 -3.758589 3 6 0 -1.831999 0.554487 -3.763751 4 6 0 0.073852 -0.586443 -4.766191 5 6 0 0.932170 0.460010 -4.413941 6 6 0 -0.981287 1.612025 -3.439185 7 16 0 -3.561867 0.651252 -3.356690 8 16 0 2.667849 0.437953 -4.805542 9 6 0 3.417904 -0.600333 -2.120837 10 6 0 3.642496 0.370586 0.544284 11 6 0 4.622914 -0.082142 -1.643281 12 6 0 2.327170 -0.630445 -1.246755 13 6 0 2.433879 -0.139783 0.060796 14 6 0 4.735282 0.392818 -0.325027 15 6 0 -3.644649 -0.366767 -0.545097 16 6 0 -3.420418 0.596333 2.122904 17 6 0 -4.736655 -0.394963 0.325244 18 6 0 -2.437149 0.145381 -0.061061 19 6 0 -2.330666 0.632247 1.248075 20 6 0 -4.624463 0.076078 1.644741 21 16 0 3.791966 1.059760 2.180040 22 16 0 3.565199 -0.641145 3.357865 23 6 0 1.834722 -0.549889 3.763596 24 6 0 -0.930110 -0.464193 4.412490 25 6 0 0.987593 -1.609942 3.438682 26 6 0 1.288326 0.543220 4.443592 27 6 0 -0.075137 0.585144 4.765123 28 6 0 -0.379001 -1.566205 3.757443 29 16 0 3.275872 -1.261651 -3.768095 30 16 0 -3.279129 1.252867 3.772119 31 16 0 -2.665910 -0.448269 4.803821 32 16 0 -3.794521 -1.051487 -2.182676 33 9 0 2.083870 1.586223 4.791837 34 9 0 -0.568588 1.667530 5.417948 35 9 0 5.927358 0.884460 0.096385 36 9 0 -1.142266 1.134507 1.668989 37 9 0 -1.345607 0.180030 -0.866712 38 9 0 -1.468354 2.698703 -2.788382 39 9 0 1.180237 2.606011 -3.406438 40 9 0 -5.927617 -0.888793 -0.096848 41 9 0 -5.709650 0.023036 2.456417 42 9 0 -1.170685 -2.611026 3.404987 43 9 0 1.478204 -2.695277 2.788306 44 9 0 1.341692 -0.168820 0.865814 45 9 0 1.137840 -1.130912 -1.667216 46 9 0 5.709060 -0.034725 -2.454020 47 9 0 -2.088424 -1.580670 -4.792104 48 9 0 0.563455 -1.670568 -5.418978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774976 0.000000 3 C 1.398329 2.435813 0.000000 4 C 1.401701 2.395011 2.436981 0.000000 5 C 2.436650 1.395622 2.841180 1.398518 0.000000 6 C 2.395138 1.403747 1.395508 2.776243 2.436925 7 S 2.786625 4.070705 1.779749 4.091093 4.620684 8 S 4.092474 2.752507 4.620340 2.789221 1.779444 9 C 5.249878 4.070142 5.620877 4.263892 3.544225 10 C 7.073777 5.527335 6.968722 6.469333 5.651359 11 C 6.558314 5.014555 6.824045 5.540834 4.646727 12 C 4.828222 3.859721 5.003801 4.179211 3.628524 13 C 5.858169 4.657157 5.771212 5.391570 4.757957 14 C 7.357693 5.664594 7.414859 6.512435 5.584567 15 C 4.558359 5.503685 3.807117 5.629666 6.049693 16 C 6.996964 7.071623 6.097339 7.814635 7.854550 17 C 5.886432 6.836974 5.104739 7.007164 7.438174 18 C 4.582336 4.862856 3.774054 5.383209 5.513516 19 C 5.904159 5.771347 5.037173 6.590774 6.537140 20 C 6.969587 7.516804 6.105613 7.975784 8.229896 21 S 8.500618 6.865154 8.198350 8.048880 7.212401 22 S 9.189624 8.100697 9.015359 8.842668 8.279272 23 C 8.782207 7.946938 8.445439 8.709722 8.288945 24 C 8.864189 8.521081 8.288669 9.234233 9.067973 25 C 8.274529 7.889080 8.031805 8.318798 8.121051 26 C 9.317182 8.314686 8.780491 9.357947 8.865081 27 C 9.356844 8.592045 8.707995 9.604204 9.235017 28 C 8.315463 8.177524 7.948389 8.591702 8.520342 29 S 4.671253 4.042570 5.421136 3.421261 2.978954 30 S 8.641718 8.380492 7.705274 9.355655 9.239872 31 S 9.350216 9.309706 8.666269 9.955426 9.936714 32 S 3.413255 5.175964 2.988384 4.674947 5.441027 33 F 10.060001 8.717634 9.465548 10.005825 9.345647 34 F 10.131796 9.226511 9.334810 10.450350 10.018804 35 F 8.644600 6.785465 8.672782 7.750594 6.743522 36 F 6.340016 5.654638 5.506979 6.771422 6.462219 37 F 3.649572 3.643135 2.961356 4.219986 4.224866 38 F 3.641903 2.379738 2.383536 4.133075 3.662882 39 F 4.132174 1.357446 3.661965 3.642084 2.383678 40 F 6.366449 7.698750 5.683601 7.609981 8.216644 41 F 8.214095 8.839848 7.349089 9.272887 9.565906 42 F 8.118533 8.436033 7.864389 8.509757 8.659613 43 F 8.038190 7.886589 8.027943 7.968049 7.882027 44 F 5.937704 5.030229 5.659361 5.788031 5.332818 45 F 3.735267 3.493298 4.006991 3.321470 3.180854 46 F 7.293582 5.710117 7.676596 6.116052 5.186977 47 F 1.357206 4.132010 2.383728 2.380042 3.664883 48 F 2.379475 3.640169 3.664539 1.356897 2.384411 6 7 8 9 10 6 C 0.000000 7 S 2.754866 0.000000 8 S 4.069591 6.399534 0.000000 9 C 5.097593 7.197986 2.974604 0.000000 10 C 6.228047 8.197514 5.438301 2.845347 0.000000 11 C 6.123931 8.394300 3.754021 1.395933 2.439595 12 C 4.558652 6.385557 3.731287 1.398079 2.437205 13 C 5.194426 6.946504 4.906095 2.437198 1.398211 14 C 6.622960 8.837446 4.934707 2.438599 1.396559 15 C 4.402825 2.991367 7.658107 7.239970 7.404926 16 C 6.157746 5.481695 9.224720 8.136584 7.240702 17 C 5.683460 4.003914 9.046845 8.516004 8.416901 18 C 3.960089 3.518816 6.975436 6.251433 6.113857 19 C 4.975058 4.766559 7.852973 6.776052 6.020171 20 C 6.440355 5.145313 9.742429 8.905996 8.345079 21 S 7.393554 9.214181 7.102721 4.625297 1.781292 22 S 8.482170 9.876771 8.283170 5.480833 2.990955 23 C 8.030183 9.014676 8.666029 6.093895 3.805166 24 C 8.121706 8.278317 9.936363 7.849084 6.047198 25 C 7.846185 8.484555 8.659352 6.150933 4.398698 26 C 8.272343 9.185883 9.352040 6.995322 4.558126 27 C 8.317828 8.838863 9.957071 7.811730 5.628704 28 C 7.890206 8.103002 9.307237 7.064246 5.499817 29 S 5.146804 7.112182 2.081980 1.780723 4.625498 30 S 7.577069 7.159735 10.469332 9.111066 7.688058 31 S 8.661982 8.282852 11.026071 9.218829 7.655728 32 S 4.072763 2.081288 7.131626 7.226786 8.047846 33 F 8.783256 9.957259 9.683452 7.371956 4.684953 34 F 8.866917 9.326673 10.793802 8.824319 6.570228 35 F 7.794804 10.100668 5.903614 3.663064 2.384381 36 F 5.132971 5.598702 7.544649 6.177994 4.974182 37 F 2.966641 3.366579 5.629275 4.987267 5.187330 38 F 1.357073 2.982922 5.127192 5.933361 6.530512 39 F 2.379341 5.129436 2.978415 4.115892 5.164112 40 F 6.472364 4.312202 9.890101 9.566531 9.673890 41 F 7.722722 6.228952 11.094625 10.229961 9.551947 42 F 8.044423 7.879117 9.562605 7.458738 6.343528 43 F 7.961382 8.623373 8.300537 5.678988 4.372563 44 F 5.205830 6.522803 5.855865 3.662915 2.384961 45 F 3.892850 5.302611 3.827710 2.384529 3.663131 46 F 6.960106 9.339993 3.873248 2.383342 3.663985 47 F 3.639979 3.035280 5.166929 6.198095 8.070185 48 F 4.132944 5.163542 3.041487 4.491216 7.014792 11 12 13 14 15 11 C 0.000000 12 C 2.393388 0.000000 13 C 2.774720 1.400652 0.000000 14 C 1.405705 2.774104 2.393528 0.000000 15 C 8.345035 6.018677 6.112866 8.417163 0.000000 16 C 8.907282 6.774538 6.250356 8.517584 2.845360 17 C 9.569455 7.240460 7.179945 9.526859 1.396698 18 C 7.238762 4.970564 4.880889 7.181550 1.398085 19 C 7.564560 5.432679 4.970569 7.242900 2.437221 20 C 9.815808 7.562084 7.237103 9.570012 2.439577 21 S 4.075807 4.092108 2.788279 2.758626 8.047645 22 S 5.142247 4.768161 3.521635 4.000233 8.203066 23 C 6.101403 5.035137 3.773315 5.100861 6.972938 24 C 8.225229 6.531812 5.509892 7.434729 5.652953 25 C 6.432424 4.970634 3.957679 5.676419 6.234873 26 C 6.968541 5.902265 4.581232 5.885902 7.074555 27 C 7.973995 6.587216 5.380648 7.006193 6.468846 28 C 7.509288 5.765501 4.859236 6.830828 5.533078 29 S 2.778597 2.766878 4.077738 4.089238 7.686491 30 S 9.672181 7.756710 6.953550 9.041962 4.625491 31 S 9.737871 7.846879 6.971320 9.043790 5.438336 32 S 8.490217 6.207119 6.682614 8.848413 1.781283 33 F 7.116244 6.437189 5.048203 5.885278 8.069260 34 F 8.937226 7.621311 6.401584 7.920713 7.011307 35 F 2.379565 4.130413 3.640705 1.356593 9.674729 36 F 6.759339 4.863497 4.122974 6.250742 3.663048 37 F 6.024536 3.780290 3.904749 6.108675 2.384956 38 F 6.793224 5.278811 5.603770 7.061892 4.377864 39 F 4.710298 4.056394 4.597033 5.199198 6.348559 40 F 10.693729 8.338498 8.396457 10.742067 2.384404 41 F 11.116675 8.873049 8.490146 10.815257 3.664050 42 F 8.089874 6.147878 5.503048 7.603718 5.173041 43 F 6.029647 4.611506 3.857872 5.462392 6.540425 44 F 4.131523 2.376386 1.357118 3.640053 5.185890 45 F 3.639537 1.357114 2.376568 4.130957 4.971446 46 F 1.356193 3.639993 4.130635 2.379842 9.552282 47 F 7.563248 5.741942 6.788079 8.391209 4.683211 48 F 5.766992 4.647579 5.989133 6.900003 6.569836 16 17 18 19 20 16 C 0.000000 17 C 2.438592 0.000000 18 C 2.437188 2.393519 0.000000 19 C 1.397919 2.774088 1.400791 0.000000 20 C 1.396076 1.405539 2.774690 2.393360 0.000000 21 S 7.227483 8.848382 6.682851 6.207894 8.490609 22 S 7.201065 8.841843 6.952400 6.390146 8.397605 23 C 5.623362 7.418171 5.775836 5.007569 6.826599 24 C 3.545216 5.585711 4.759770 3.630050 4.647642 25 C 5.101910 6.628475 5.201751 4.564758 6.128300 26 C 5.249827 7.358083 5.859125 4.828701 6.558419 27 C 4.262903 6.511749 5.391154 4.178427 5.540062 28 C 4.074127 5.669299 4.663312 3.865115 5.018421 29 S 9.110230 9.039201 6.954167 7.757711 9.669726 30 S 1.780704 4.089092 4.077834 2.766866 2.778578 31 S 2.974524 4.934419 4.906306 3.731385 3.753753 32 S 4.625288 2.758315 2.788584 4.092418 4.075454 33 F 6.196796 8.390180 6.787213 5.740771 7.562175 34 F 4.487506 6.896543 5.985650 4.643767 5.763674 35 F 9.569259 10.742926 8.398571 8.341760 10.695410 36 F 2.384459 4.130928 2.376587 1.357103 3.639581 37 F 3.662780 3.640135 1.357106 2.376377 4.131476 38 F 5.687816 5.472405 3.859572 4.615930 6.040841 39 F 7.468498 7.611892 5.507425 6.155215 8.099969 40 F 3.663188 1.356621 3.640627 4.130428 2.379562 41 F 2.383376 2.379778 4.130609 3.639885 1.356195 42 F 4.122158 5.206909 4.605996 4.064068 4.716734 43 F 5.939189 7.069838 5.614109 5.286986 6.799316 44 F 4.984319 6.106527 3.903519 3.778101 6.021770 45 F 6.174634 6.246696 4.121796 4.861912 6.754999 46 F 10.232001 10.815130 8.492314 8.876235 11.117275 47 F 7.370950 5.882710 5.048131 6.437348 7.114020 48 F 8.825535 7.919243 6.403793 7.624204 8.936519 21 22 23 24 25 21 S 0.000000 22 S 2.081290 0.000000 23 C 2.988213 1.779746 0.000000 24 C 5.440980 4.620752 2.841250 0.000000 25 C 4.071363 2.754842 1.395317 2.436929 0.000000 26 C 3.414482 2.786696 1.398510 2.436659 2.395076 27 C 4.675724 4.090991 2.436990 1.398726 2.776192 28 C 5.175022 4.070886 2.435879 1.395434 1.403958 29 S 6.405905 7.158774 7.701291 9.232995 7.569357 30 S 7.250682 7.113629 5.422313 2.979306 5.148958 31 S 7.131797 6.399586 4.620398 1.779437 4.069541 32 S 9.002524 9.221250 8.203543 7.214290 7.401361 33 F 3.164843 3.035091 2.383764 3.664995 3.639825 34 F 5.465150 5.163538 3.664660 2.384511 4.132919 35 F 2.988687 4.306334 5.679389 8.214164 6.464849 36 F 4.961190 5.307115 4.010863 3.182397 3.898732 37 F 6.037489 6.529731 5.664541 5.334570 5.213850 38 F 7.419052 8.617865 8.024467 7.883285 7.960680 39 F 6.357732 7.873237 7.861135 8.661141 8.041582 40 F 10.171105 10.104946 8.675932 6.744590 7.800010 41 F 9.562002 9.342193 7.678184 5.187256 6.963083 42 F 6.293097 5.129450 3.661879 2.383659 2.379384 43 F 4.452390 2.983187 2.383482 3.662743 1.357071 44 F 3.039809 3.373039 2.964022 4.222232 2.970163 45 F 5.161861 5.602087 5.506082 6.456296 5.130520 46 F 5.132997 6.224298 7.344020 9.560961 7.713462 47 F 9.495349 9.963341 9.468558 9.344130 8.786841 48 F 8.696152 9.332907 9.337650 10.017177 8.868016 26 27 28 29 30 26 C 0.000000 27 C 1.401490 0.000000 28 C 2.774969 2.395006 0.000000 29 S 8.639427 9.351776 8.371653 0.000000 30 S 4.670773 3.420157 4.044518 10.302702 0.000000 31 S 4.092530 2.789541 2.752206 10.461554 2.081902 32 S 8.502108 8.048868 6.871370 7.249012 6.405877 33 F 1.357211 2.379956 4.132010 9.099653 5.469252 34 F 2.379407 1.356922 3.640092 10.379951 3.198082 35 F 6.366731 7.610299 7.692806 5.154646 9.919987 36 F 3.735749 3.320633 3.498293 7.404283 3.000558 37 F 5.938757 5.787553 5.036514 5.643982 5.138895 38 F 8.034105 7.966406 7.888216 6.257149 6.957695 39 F 8.117250 8.510832 8.435626 4.413761 8.558541 40 F 8.645004 7.750017 6.789815 9.915709 5.154619 41 F 7.293225 6.115048 5.712633 11.006116 3.025060 42 F 4.132155 3.642210 1.357439 8.546684 4.417012 43 F 3.641962 4.133018 2.379757 6.947898 6.260028 44 F 3.648334 4.216690 3.643485 5.138915 5.640903 45 F 6.337770 6.766915 5.649531 3.000328 7.401242 46 F 8.213035 9.271310 8.831318 3.025317 11.009552 47 F 10.060389 10.004232 8.718778 5.470469 9.099045 48 F 10.133932 10.450452 9.225281 3.201536 10.382109 31 32 33 34 35 31 S 0.000000 32 S 7.102730 0.000000 33 F 5.167177 9.495095 0.000000 34 F 3.041795 8.693054 2.726567 0.000000 35 F 9.888396 10.171378 6.108366 8.433834 0.000000 36 F 3.828033 5.162204 4.512669 3.829871 7.246736 37 F 5.856014 3.040654 6.764456 6.504873 7.370196 38 F 8.305367 4.454419 8.444858 8.319661 8.143090 39 F 9.567122 6.294688 8.310730 9.044829 6.145621 40 F 5.903334 2.987850 9.706126 8.103515 11.988419 41 F 3.872569 5.132592 8.284727 6.156748 11.905115 42 F 2.978246 6.366997 5.489297 4.766611 8.575983 43 F 5.126893 7.430635 4.765733 5.489852 6.313155 44 F 5.625555 6.037639 4.364018 5.267189 4.767572 45 F 7.537163 4.959859 7.070867 7.806582 5.487393 46 F 11.089968 9.561667 8.262681 10.211485 2.719764 47 F 9.679752 3.162265 10.921958 10.821547 9.707056 48 F 10.790201 5.463411 10.824929 11.395762 8.106716 36 37 38 39 40 36 F 0.000000 37 F 2.717012 0.000000 38 F 4.735103 3.170425 0.000000 39 F 5.772288 4.326139 2.721327 0.000000 40 F 5.487395 4.767587 6.324516 8.584208 0.000000 41 F 4.766173 5.487505 7.256425 9.408261 2.719946 42 F 4.128379 5.105684 8.163311 8.896056 6.152831 43 F 4.773571 5.440630 8.299197 8.158878 8.150686 44 F 2.917842 3.216352 5.428830 5.096851 7.368035 45 F 4.632631 2.920083 4.766048 4.122049 7.241917 46 F 8.081273 7.234223 7.687568 5.328304 11.903694 47 F 7.071996 4.365839 4.765755 5.489309 6.104386 48 F 7.811351 5.271846 5.489883 4.766536 8.430318 41 42 43 44 45 41 F 0.000000 42 F 5.332942 0.000000 43 F 7.691855 2.721031 0.000000 44 F 7.231062 4.327102 3.177671 0.000000 45 F 8.076142 5.766045 4.734423 2.717244 0.000000 46 F 12.429910 9.396605 7.242972 5.487547 4.766207 47 F 8.259916 8.312411 8.451379 6.765431 4.513977 48 F 10.209897 9.041795 8.321436 6.508419 3.833649 46 47 48 46 F 0.000000 47 F 8.285972 0.000000 48 F 6.159887 2.726447 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.38D-03 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 6 0 3.453146 3.088493 -0.491629 2 6 0 3.550717 1.257531 1.591289 3 6 0 2.601459 3.270978 0.602288 4 6 0 4.332667 1.998514 -0.547770 5 6 0 4.382034 1.059924 0.487829 6 6 0 2.672472 2.351071 1.649269 7 16 0 1.486868 4.654182 0.711554 8 16 0 5.484932 -0.336080 0.453085 9 6 0 3.391100 -2.159589 -0.614130 10 6 0 1.081008 -3.524508 0.332688 11 6 0 3.479021 -3.458713 -0.110964 12 6 0 2.131774 -1.552978 -0.641442 13 6 0 0.996853 -2.219661 -0.162574 14 6 0 2.336945 -4.134936 0.352063 15 6 0 -1.081174 3.526756 -0.328804 16 6 0 -3.393993 2.161011 0.610175 17 6 0 -2.337682 4.136107 -0.354158 18 6 0 -0.998001 2.222659 0.168242 19 6 0 -2.134436 1.555540 0.643304 20 6 0 -3.480941 3.459552 0.104943 21 16 0 -0.332148 -4.373833 1.006956 22 16 0 -1.486480 -4.657813 -0.701449 23 6 0 -2.600115 -3.273421 -0.597675 24 6 0 -4.379777 -1.061106 -0.491980 25 6 0 -2.669258 -2.356565 -1.647201 26 6 0 -3.453198 -3.087213 0.494757 27 6 0 -4.332210 -1.996878 0.546530 28 6 0 -3.547129 -1.262232 -1.593562 29 16 0 4.817746 -1.312335 -1.260517 30 16 0 -4.822707 1.313639 1.251770 31 16 0 -5.482462 0.335196 -0.463365 32 16 0 0.333437 4.377178 -0.998599 33 9 0 -3.427319 -3.967419 1.527514 34 9 0 -5.137884 -1.846561 1.627979 35 9 0 2.470010 -5.397837 0.829262 36 9 0 -2.002548 0.296043 1.131158 37 9 0 0.199940 1.585715 0.199519 38 9 0 1.871364 2.496454 2.734966 39 9 0 3.573033 0.375740 2.623087 40 9 0 -2.469645 5.398323 -0.833550 41 9 0 -4.681509 4.088380 0.055166 42 9 0 -3.567538 -0.383668 -2.628139 43 9 0 -1.867009 -2.505345 -2.731592 44 9 0 -0.200815 -1.581929 -0.188228 45 9 0 1.999068 -0.292860 -1.127499 46 9 0 4.679176 -4.088745 -0.066829 47 9 0 3.425618 3.971575 -1.521879 48 9 0 5.136650 1.851671 -1.630922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573944 0.0470830 0.0294895 Leave Link 202 at Mon Sep 24 19:06:23 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9050.5516770512 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:06:23 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:06:24 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:06:24 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000006 0.000004 0.000842 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 2.22D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -5607.56122020688 Leave Link 401 at Mon Sep 24 19:06:39 2018, MaxMem= 262144000 cpu: 14.8 elap: 14.8 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76949473848 DIIS: error= 4.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76949473848 IErMin= 1 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-05 BMatP= 8.24D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=1.36D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 6.03D-05 CP: 1.00D+00 E= -5611.76968353260 Delta-E= -0.000188794123 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76968353260 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 8.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.446D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D+00 0.145D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=6.80D-04 DE=-1.89D-04 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: RMSU= 8.44D-06 CP: 1.00D+00 1.50D+00 E= -5611.76971171630 Delta-E= -0.000028183700 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971171630 IErMin= 3 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 9.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D+00-0.405D+00 0.130D+01 Coeff: 0.106D+00-0.405D+00 0.130D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=1.34D-04 DE=-2.82D-05 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -5611.76971927761 Delta-E= -0.000007561310 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76971927761 IErMin= 1 ErrMin= 9.54D-06 ErrMax= 9.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=1.34D-04 DE=-7.56D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 E= -5611.76971936774 Delta-E= -0.000000090127 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971936774 IErMin= 2 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01 0.984D+00 Coeff: 0.157D-01 0.984D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.77D-05 DE=-9.01D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 1.26D+00 E= -5611.76971938775 Delta-E= -0.000000020011 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971938775 IErMin= 3 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 7.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D+00 0.420D-01 0.117D+01 Coeff: -0.215D+00 0.420D-01 0.117D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=1.64D-05 DE=-2.00D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.58D+00 1.28D+00 E= -5611.76971939502 Delta-E= -0.000000007278 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971939502 IErMin= 4 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-02-0.118D+00 0.362D-01 0.109D+01 Coeff: -0.695D-02-0.118D+00 0.362D-01 0.109D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=5.21D-06 DE=-7.28D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.65D+00 1.46D+00 1.19D+00 E= -5611.76971939552 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971939552 IErMin= 5 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-01-0.313D-01-0.784D-01 0.237D+00 0.858D+00 Coeff: 0.152D-01-0.313D-01-0.784D-01 0.237D+00 0.858D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=1.07D-06 DE=-4.95D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.66D+00 1.48D+00 1.30D+00 1.01D+00 E= -5611.76971939559 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76971939559 IErMin= 6 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.227D-01 0.345D-01-0.209D+00-0.359D+00 0.152D+01 Coeff: -0.580D-02 0.227D-01 0.345D-01-0.209D+00-0.359D+00 0.152D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=6.95D-07 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.72D-09 CP: 1.00D+00 1.67D+00 1.49D+00 1.33D+00 1.20D+00 CP: 1.73D+00 E= -5611.76971939560 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76971939560 IErMin= 7 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.614D-02 0.152D-01-0.534D-01-0.152D+00 0.127D+00 Coeff-Com: 0.106D+01 Coeff: -0.267D-02 0.614D-02 0.152D-01-0.534D-01-0.152D+00 0.127D+00 Coeff: 0.106D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=1.94D-07 DE=-9.09D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971940 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0118 KE= 5.546207477340D+03 PE=-3.142620532850D+04 EE= 1.121767645471D+04 Leave Link 502 at Mon Sep 24 19:07:17 2018, MaxMem= 262144000 cpu: 36.4 elap: 37.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:07:17 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:07:17 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:07:46 2018, MaxMem= 262144000 cpu: 29.1 elap: 29.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 6.07894451D-04 9.49542869D-04 5.07057937D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083083 -0.000020364 -0.000056385 2 6 0.000118729 -0.000050902 -0.000041696 3 6 0.000003573 0.000054109 0.000034137 4 6 -0.000099960 -0.000039948 0.000015295 5 6 0.000003032 0.000099462 0.000011771 6 6 -0.000115985 -0.000049972 -0.000025295 7 16 -0.000005863 0.000023049 0.000005362 8 16 -0.000010493 -0.000014057 0.000013060 9 6 -0.000083264 -0.000021955 0.000013231 10 6 -0.000030814 -0.000024911 0.000009881 11 6 0.000026779 0.000010398 0.000057246 12 6 0.000057522 -0.000023458 -0.000091115 13 6 0.000032678 0.000065942 0.000079544 14 6 -0.000012614 -0.000009163 -0.000083824 15 6 -0.000025815 0.000010922 -0.000002717 16 6 -0.000017569 -0.000010158 0.000004164 17 6 0.000027734 -0.000004970 -0.000006596 18 6 -0.000001761 -0.000039507 -0.000018291 19 6 -0.000020132 0.000005373 0.000014426 20 6 0.000014896 0.000028124 0.000007617 21 16 -0.000005534 0.000014182 0.000003498 22 16 -0.000000899 -0.000016042 0.000006704 23 6 -0.000002202 0.000006875 -0.000008300 24 6 0.000012962 -0.000011467 0.000017609 25 6 0.000000965 -0.000002793 0.000035804 26 6 0.000030614 -0.000011955 0.000017492 27 6 -0.000040781 0.000004966 0.000002507 28 6 0.000006244 0.000010434 -0.000001613 29 16 0.000021164 0.000014384 -0.000014200 30 16 -0.000005209 0.000007338 0.000001854 31 16 0.000010928 -0.000001554 0.000014485 32 16 0.000022999 -0.000014241 -0.000007558 33 9 0.000001917 0.000002061 -0.000005990 34 9 -0.000001690 -0.000002733 -0.000011403 35 9 0.000014255 0.000009984 0.000015573 36 9 0.000008820 0.000015220 -0.000004782 37 9 0.000007718 -0.000002600 0.000009149 38 9 -0.000003404 0.000015970 0.000007813 39 9 -0.000000490 0.000007956 0.000006308 40 9 -0.000005977 -0.000000520 0.000002192 41 9 -0.000013137 0.000001974 0.000000716 42 9 -0.000016860 -0.000002486 -0.000006395 43 9 0.000015129 -0.000012137 -0.000017139 44 9 -0.000007158 -0.000000874 -0.000017176 45 9 -0.000010356 -0.000007385 0.000009905 46 9 0.000010235 -0.000004668 -0.000005862 47 9 -0.000011726 -0.000004229 0.000006765 48 9 0.000017716 -0.000003672 0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118729 RMS 0.000030594 Leave Link 716 at Mon Sep 24 19:07:46 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083574 RMS 0.000016752 Search for a local minimum. Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16752D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.40D-06 DEPred=-1.31D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 9.2555D-01 4.9555D-02 Trust test= 1.06D+00 RLast= 1.65D-02 DXMaxT set to 5.50D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00210 0.00573 0.00795 0.00831 0.00940 Eigenvalues --- 0.01448 0.01592 0.01726 0.01821 0.01834 Eigenvalues --- 0.01836 0.01851 0.01880 0.01918 0.01948 Eigenvalues --- 0.01993 0.02007 0.02046 0.02053 0.02062 Eigenvalues --- 0.02068 0.02073 0.02075 0.02078 0.02081 Eigenvalues --- 0.02083 0.02086 0.02092 0.02097 0.02101 Eigenvalues --- 0.02103 0.02106 0.02107 0.02120 0.02131 Eigenvalues --- 0.02196 0.02300 0.02819 0.02821 0.03189 Eigenvalues --- 0.03367 0.04098 0.07304 0.09133 0.13413 Eigenvalues --- 0.14734 0.15287 0.18120 0.21957 0.23172 Eigenvalues --- 0.24200 0.24886 0.24977 0.24988 0.24991 Eigenvalues --- 0.24992 0.24994 0.24994 0.24995 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 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25014 0.25057 Eigenvalues --- 0.25083 0.25295 0.25428 0.25549 0.25696 Eigenvalues --- 0.26019 0.26473 0.27764 0.28120 0.28527 Eigenvalues --- 0.28609 0.28701 0.28822 0.28919 0.29292 Eigenvalues --- 0.31135 0.32046 0.40404 0.40941 0.41147 Eigenvalues --- 0.41623 0.41646 0.41728 0.41852 0.42123 Eigenvalues --- 0.43519 0.44826 0.44935 0.44964 0.45070 Eigenvalues --- 0.45095 0.45125 0.45188 0.45307 0.45372 Eigenvalues --- 0.45570 0.46083 0.46242 0.46434 0.46595 Eigenvalues --- 0.49068 0.52068 0.58721 0.59037 0.59074 Eigenvalues --- 0.59159 0.59170 0.59273 0.59425 0.59471 Eigenvalues --- 0.59505 0.59547 0.59551 0.59630 0.59700 Eigenvalues --- 0.59778 0.60538 0.62382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.13269259D-07. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.40D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3324649932D-03 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.09D-06 Info= 0 Equed=N FErr= 1.05D-13 BErr= 8.20D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.26291 -0.18117 -0.16566 0.06812 0.02053 RFO-DIIS coefs: -0.00486 0.00160 -0.00147 Iteration 1 RMS(Cart)= 0.00206032 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ITry= 1 IFail=0 DXMaxC= 9.01D-03 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64246 0.00005 0.00007 0.00008 0.00015 2.64261 R2 2.64883 -0.00004 0.00001 -0.00014 -0.00013 2.64870 R3 2.56475 0.00001 -0.00002 0.00002 0.00000 2.56475 R4 2.63734 -0.00006 -0.00006 -0.00010 -0.00016 2.63718 R5 2.65270 0.00008 0.00007 0.00013 0.00020 2.65290 R6 2.56520 0.00001 0.00000 0.00001 0.00001 2.56521 R7 2.63713 -0.00005 -0.00005 -0.00010 -0.00015 2.63698 R8 3.36324 0.00000 -0.00003 0.00004 0.00001 3.36325 R9 2.64282 0.00006 0.00007 0.00009 0.00016 2.64297 R10 2.56416 0.00001 -0.00002 0.00002 0.00000 2.56417 R11 3.36266 -0.00000 0.00006 -0.00005 0.00001 3.36267 R12 2.56450 0.00002 -0.00000 0.00003 0.00003 2.56452 R13 3.93306 0.00003 -0.00003 0.00006 0.00003 3.93310 R14 3.93437 0.00000 0.00007 -0.00011 -0.00004 3.93433 R15 2.63793 0.00004 0.00004 0.00005 0.00010 2.63803 R16 2.64199 -0.00005 -0.00001 -0.00011 -0.00012 2.64187 R17 3.36508 0.00001 -0.00001 0.00000 -0.00001 3.36507 R18 2.64224 -0.00004 -0.00005 -0.00005 -0.00010 2.64213 R19 2.63911 0.00003 0.00008 0.00002 0.00010 2.63921 R20 3.36615 0.00002 -0.00009 0.00011 0.00002 3.36617 R21 2.65640 -0.00003 -0.00000 -0.00011 -0.00011 2.65629 R22 2.56283 0.00001 -0.00000 0.00002 0.00002 2.56285 R23 2.64685 0.00007 0.00009 0.00008 0.00017 2.64702 R24 2.56457 0.00001 -0.00001 0.00002 0.00001 2.56458 R25 2.56458 -0.00000 -0.00000 -0.00000 -0.00001 2.56458 R26 2.56359 0.00002 -0.00000 0.00004 0.00004 2.56362 R27 2.63938 0.00000 0.00001 -0.00002 -0.00001 2.63936 R28 2.64200 -0.00000 0.00001 -0.00002 -0.00001 2.64199 R29 3.36614 0.00002 -0.00007 0.00008 0.00000 3.36614 R30 2.64168 0.00000 0.00004 -0.00000 0.00004 2.64172 R31 2.63820 -0.00001 0.00001 -0.00004 -0.00003 2.63817 R32 3.36504 0.00002 -0.00002 0.00006 0.00004 3.36508 R33 2.65608 0.00003 0.00007 -0.00002 0.00005 2.65613 R34 2.56364 0.00000 -0.00002 0.00001 -0.00000 2.56364 R35 2.64711 0.00003 0.00003 0.00003 0.00006 2.64717 R36 2.56456 0.00000 -0.00000 0.00002 0.00002 2.56458 R37 2.56455 0.00001 0.00000 0.00002 0.00002 2.56457 R38 2.56284 0.00001 -0.00001 0.00002 0.00001 2.56285 R39 3.93307 0.00003 -0.00000 0.00006 0.00005 3.93312 R40 3.36323 0.00000 -0.00001 0.00001 0.00000 3.36324 R41 2.63677 0.00000 0.00003 -0.00000 0.00003 2.63679 R42 2.64280 0.00000 -0.00003 0.00001 -0.00002 2.64278 R43 2.64321 -0.00001 -0.00003 -0.00003 -0.00005 2.64316 R44 2.63699 0.00000 0.00002 0.00000 0.00002 2.63701 R45 3.36265 0.00000 0.00005 -0.00003 0.00002 3.36266 R46 2.65310 0.00002 -0.00003 0.00003 0.00000 2.65310 R47 2.56449 0.00002 -0.00001 0.00004 0.00003 2.56452 R48 2.64843 0.00003 0.00010 -0.00003 0.00007 2.64851 R49 2.56476 0.00000 -0.00002 0.00002 -0.00001 2.56475 R50 2.56421 -0.00001 -0.00002 -0.00001 -0.00002 2.56419 R51 2.56519 0.00001 -0.00000 0.00002 0.00002 2.56521 R52 3.93422 0.00003 0.00010 -0.00002 0.00008 3.93430 A1 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A2 2.09045 -0.00001 -0.00006 -0.00002 -0.00008 2.09037 A3 2.08092 0.00001 0.00006 0.00002 0.00007 2.08099 A4 2.11254 -0.00001 0.00000 -0.00004 -0.00004 2.11250 A5 2.09349 0.00001 -0.00002 0.00007 0.00005 2.09354 A6 2.07709 -0.00000 0.00002 -0.00004 -0.00002 2.07707 A7 2.05998 -0.00001 -0.00000 -0.00002 -0.00002 2.05996 A8 2.13045 0.00002 -0.00012 0.00011 -0.00001 2.13044 A9 2.09223 -0.00001 0.00012 -0.00009 0.00003 2.09226 A10 2.11107 0.00000 -0.00002 0.00003 0.00000 2.11107 A11 2.08049 0.00002 0.00008 0.00002 0.00010 2.08058 A12 2.09158 -0.00002 -0.00005 -0.00005 -0.00010 2.09148 A13 2.05944 0.00000 0.00002 -0.00000 0.00002 2.05946 A14 2.08945 -0.00001 0.00009 -0.00008 0.00001 2.08946 A15 2.13404 0.00000 -0.00011 0.00008 -0.00003 2.13402 A16 2.11107 0.00001 0.00001 0.00003 0.00003 2.11110 A17 2.07811 -0.00001 0.00000 -0.00005 -0.00004 2.07807 A18 2.09389 0.00000 -0.00001 0.00002 0.00001 2.09390 A19 1.76520 0.00001 -0.00008 0.00001 -0.00007 1.76513 A20 1.75719 0.00002 0.00010 0.00008 0.00019 1.75738 A21 2.05734 -0.00001 -0.00007 -0.00000 -0.00007 2.05727 A22 2.12137 0.00000 0.00025 -0.00018 0.00007 2.12144 A23 2.10379 0.00001 -0.00019 0.00019 0.00000 2.10379 A24 2.05663 -0.00002 -0.00006 -0.00002 -0.00007 2.05656 A25 2.13092 0.00001 0.00020 -0.00005 0.00015 2.13108 A26 2.09415 0.00001 -0.00016 0.00007 -0.00009 2.09407 A27 2.11210 0.00000 -0.00001 0.00002 0.00001 2.11211 A28 2.09417 -0.00000 0.00000 -0.00001 -0.00001 2.09417 A29 2.07691 -0.00000 0.00001 -0.00001 -0.00000 2.07691 A30 2.11375 0.00001 0.00008 -0.00002 0.00006 2.11381 A31 2.09203 0.00001 -0.00001 0.00005 0.00004 2.09208 A32 2.07736 -0.00002 -0.00008 -0.00003 -0.00011 2.07726 A33 2.11359 0.00000 -0.00002 0.00001 -0.00001 2.11358 A34 2.09249 0.00002 0.00007 0.00004 0.00010 2.09260 A35 2.07710 -0.00002 -0.00005 -0.00005 -0.00010 2.07700 A36 2.11275 0.00002 0.00007 0.00000 0.00008 2.11283 A37 2.09439 -0.00002 -0.00006 -0.00004 -0.00010 2.09430 A38 2.07603 0.00001 -0.00002 0.00004 0.00002 2.07605 A39 2.05660 -0.00002 -0.00004 -0.00001 -0.00005 2.05655 A40 2.09362 0.00002 0.00008 0.00010 0.00018 2.09380 A41 2.13148 0.00000 -0.00005 -0.00008 -0.00013 2.13135 A42 2.05732 -0.00002 -0.00006 -0.00001 -0.00007 2.05725 A43 2.10397 -0.00001 -0.00010 0.00006 -0.00004 2.10394 A44 2.12121 0.00003 0.00015 -0.00005 0.00010 2.12131 A45 2.11276 0.00002 0.00004 0.00003 0.00007 2.11283 A46 2.09421 -0.00000 0.00001 -0.00000 0.00001 2.09422 A47 2.07619 -0.00002 -0.00004 -0.00003 -0.00007 2.07612 A48 2.11360 0.00000 -0.00000 -0.00001 -0.00002 2.11358 A49 2.09266 0.00001 0.00001 0.00000 0.00002 2.09267 A50 2.07693 -0.00001 -0.00001 0.00001 -0.00000 2.07692 A51 2.11376 0.00002 0.00005 0.00001 0.00006 2.11382 A52 2.09215 -0.00000 -0.00001 0.00000 -0.00001 2.09214 A53 2.07723 -0.00001 -0.00004 -0.00001 -0.00005 2.07718 A54 2.11212 0.00000 0.00001 -0.00000 0.00000 2.11212 A55 2.09404 0.00001 0.00002 0.00002 0.00004 2.09408 A56 2.07702 -0.00001 -0.00002 -0.00002 -0.00004 2.07698 A57 1.76639 0.00005 0.00008 0.00003 0.00011 1.76650 A58 1.76506 0.00000 -0.00007 -0.00003 -0.00011 1.76496 A59 2.09241 0.00000 0.00013 -0.00009 0.00003 2.09244 A60 2.13035 -0.00001 -0.00014 0.00009 -0.00005 2.13029 A61 2.05990 0.00000 0.00001 0.00001 0.00003 2.05993 A62 2.05941 0.00000 0.00003 0.00000 0.00003 2.05944 A63 2.13424 -0.00001 -0.00015 0.00002 -0.00013 2.13411 A64 2.08927 0.00001 0.00013 -0.00003 0.00010 2.08937 A65 2.11114 -0.00000 -0.00001 -0.00002 -0.00002 2.11111 A66 2.09406 -0.00001 -0.00003 -0.00002 -0.00005 2.09401 A67 2.07788 0.00001 0.00003 0.00004 0.00007 2.07795 A68 2.11184 -0.00000 -0.00001 -0.00001 -0.00002 2.11182 A69 2.09027 -0.00000 -0.00003 0.00002 -0.00001 2.09026 A70 2.08105 0.00000 0.00004 -0.00002 0.00002 2.08107 A71 2.11109 -0.00000 -0.00003 0.00001 -0.00002 2.11107 A72 2.09143 -0.00000 -0.00000 -0.00001 -0.00001 2.09142 A73 2.08062 0.00000 0.00003 -0.00001 0.00003 2.08065 A74 2.11251 0.00000 -0.00000 -0.00000 -0.00001 2.11251 A75 2.09370 -0.00001 -0.00004 -0.00002 -0.00006 2.09364 A76 2.07689 0.00001 0.00005 0.00002 0.00007 2.07696 A77 1.75288 0.00004 0.00010 -0.00003 0.00006 1.75294 A78 1.75287 0.00004 0.00005 0.00004 0.00008 1.75296 A79 1.75753 0.00000 0.00001 -0.00005 -0.00004 1.75749 A80 1.76673 0.00005 -0.00006 -0.00009 -0.00015 1.76659 D1 0.02260 0.00001 0.00023 -0.00005 0.00019 0.02278 D2 3.12935 0.00001 0.00007 0.00004 0.00011 3.12946 D3 -3.12717 -0.00000 0.00015 -0.00018 -0.00003 -3.12720 D4 -0.02041 0.00000 -0.00001 -0.00010 -0.00011 -0.02052 D5 0.00231 -0.00000 -0.00026 0.00006 -0.00019 0.00211 D6 3.13378 -0.00001 -0.00001 -0.00020 -0.00021 3.13358 D7 -3.13116 0.00001 -0.00017 0.00020 0.00002 -3.13113 D8 0.00032 0.00000 0.00008 -0.00007 0.00001 0.00033 D9 0.02105 0.00000 -0.00023 0.00006 -0.00017 0.02088 D10 3.13887 0.00001 -0.00003 -0.00001 -0.00004 3.13883 D11 -3.13394 -0.00000 -0.00005 -0.00004 -0.00009 -3.13403 D12 -0.01612 0.00001 0.00015 -0.00011 0.00004 -0.01608 D13 0.00389 0.00001 0.00022 -0.00004 0.00018 0.00406 D14 3.12901 -0.00000 0.00002 0.00006 0.00007 3.12908 D15 -3.12443 0.00001 0.00004 0.00006 0.00010 -3.12433 D16 0.00069 -0.00000 -0.00016 0.00016 -0.00000 0.00069 D17 -0.02564 -0.00001 -0.00021 0.00004 -0.00018 -0.02582 D18 3.13257 -0.00000 -0.00001 -0.00007 -0.00008 3.13250 D19 -3.13319 -0.00002 -0.00005 -0.00005 -0.00010 -3.13329 D20 0.02502 -0.00001 0.00015 -0.00015 0.00000 0.02503 D21 1.03402 -0.00001 0.00081 -0.00056 0.00026 1.03428 D22 -2.14303 -0.00001 0.00065 -0.00047 0.00017 -2.14286 D23 -0.02409 -0.00000 0.00025 -0.00007 0.00018 -0.02391 D24 -3.14126 -0.00001 0.00004 0.00000 0.00004 -3.14122 D25 3.12768 0.00001 -0.00000 0.00020 0.00019 3.12788 D26 0.01051 -0.00001 -0.00021 0.00027 0.00006 0.01057 D27 2.10482 0.00001 0.00072 0.00077 0.00149 2.10631 D28 -1.06160 0.00003 0.00093 0.00070 0.00163 -1.05997 D29 1.68720 0.00003 -0.00075 0.00012 -0.00063 1.68657 D30 -1.40034 0.00003 -0.00058 0.00016 -0.00042 -1.40076 D31 0.00101 -0.00000 -0.00027 0.00017 -0.00010 0.00091 D32 3.13956 -0.00000 -0.00001 -0.00016 -0.00017 3.13939 D33 -3.10109 -0.00000 -0.00011 -0.00005 -0.00016 -3.10125 D34 0.03746 -0.00000 0.00015 -0.00038 -0.00023 0.03723 D35 0.01495 0.00000 0.00022 -0.00015 0.00008 0.01502 D36 -3.13685 0.00000 -0.00003 0.00004 0.00001 -3.13684 D37 3.11746 0.00000 0.00008 0.00006 0.00014 3.11760 D38 -0.03434 0.00000 -0.00017 0.00024 0.00007 -0.03426 D39 -1.60038 -0.00002 0.00016 -0.00039 -0.00023 -1.60061 D40 1.58174 -0.00002 0.00031 -0.00060 -0.00029 1.58145 D41 0.01553 0.00001 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0.02063 D96 -0.02232 -0.00001 -0.00041 0.00009 -0.00032 -0.02265 D97 3.12725 0.00000 -0.00023 0.00038 0.00015 3.12740 D98 0.02410 -0.00000 -0.00013 -0.00006 -0.00020 0.02390 D99 -3.12747 -0.00001 -0.00001 -0.00033 -0.00034 -3.12781 D100 3.14084 0.00001 0.00031 -0.00013 0.00018 3.14103 D101 -0.01072 0.00000 0.00044 -0.00040 0.00004 -0.01068 D102 -0.02093 -0.00000 0.00014 -0.00006 0.00008 -0.02085 D103 3.13381 0.00001 0.00014 0.00005 0.00019 3.13400 D104 -3.13834 -0.00001 -0.00029 0.00001 -0.00028 -3.13862 D105 0.01640 -0.00000 -0.00029 0.00012 -0.00018 0.01623 D106 1.05853 -0.00001 -0.00023 0.00047 0.00024 1.05877 D107 -2.10832 0.00000 0.00022 0.00040 0.00062 -2.10770 D108 -0.00394 -0.00000 -0.00029 0.00019 -0.00009 -0.00404 D109 3.12462 -0.00001 -0.00029 0.00009 -0.00020 3.12442 D110 -3.12924 0.00001 0.00007 0.00008 0.00015 -3.12909 D111 -0.00068 0.00000 0.00007 -0.00002 0.00005 -0.00062 D112 -0.00252 0.00001 0.00028 0.00005 0.00032 -0.00219 D113 -3.13420 0.00001 0.00015 0.00032 0.00047 -3.13373 D114 3.13114 -0.00001 0.00010 -0.00024 -0.00015 3.13099 D115 -0.00055 -0.00000 -0.00003 0.00003 -0.00000 -0.00055 D116 1.40111 -0.00001 0.00014 -0.00015 -0.00002 1.40109 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009008 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-2.047011D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:07:46 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289266 -0.541120 -4.443771 2 6 0 0.382560 1.565211 -3.758920 3 6 0 -1.833136 0.553239 -3.763973 4 6 0 0.074199 -0.586025 -4.765506 5 6 0 0.931275 0.461686 -4.413646 6 6 0 -0.983758 1.611882 -3.439850 7 16 0 -3.563192 0.648149 -3.357244 8 16 0 2.667060 0.441388 -4.804898 9 6 0 3.418510 -0.598937 -2.121312 10 6 0 3.642880 0.369656 0.544780 11 6 0 4.623335 -0.080565 -1.643339 12 6 0 2.327959 -0.630378 -1.247151 13 6 0 2.434502 -0.140769 0.060905 14 6 0 4.735534 0.393310 -0.324741 15 6 0 -3.643872 -0.368032 -0.545098 16 6 0 -3.419410 0.597437 2.122129 17 6 0 -4.736218 -0.393867 0.324879 18 6 0 -2.435887 0.142987 -0.061093 19 6 0 -2.329321 0.631118 1.247598 20 6 0 -4.623966 0.078427 1.643949 21 16 0 3.792409 1.057426 2.181131 22 16 0 3.564572 -0.644214 3.357736 23 6 0 1.834280 -0.551657 3.763971 24 6 0 -0.930399 -0.463434 4.413090 25 6 0 0.986281 -1.611210 3.439636 26 6 0 1.288883 0.542126 4.443665 27 6 0 -0.074592 0.585377 4.765149 28 6 0 -0.380256 -1.566195 3.758463 29 16 0 3.276547 -1.258725 -3.769185 30 16 0 -3.277690 1.255258 3.770815 31 16 0 -2.666233 -0.445530 4.804221 32 16 0 -3.793789 -1.054114 -2.182105 33 9 0 2.085279 1.584720 4.791173 34 9 0 -0.567214 1.668598 5.417192 35 9 0 5.927430 0.885078 0.097096 36 9 0 -1.140467 1.132467 1.668351 37 9 0 -1.344002 0.175540 -0.866383 38 9 0 -1.472191 2.698344 -2.789680 39 9 0 1.176699 2.608387 -3.407066 40 9 0 -5.927746 -0.886355 -0.097179 41 9 0 -5.709652 0.027803 2.455125 42 9 0 -1.172938 -2.610411 3.406420 43 9 0 1.476002 -2.697122 2.789514 44 9 0 1.342341 -0.171226 0.865902 45 9 0 1.138793 -1.131040 -1.667857 46 9 0 5.709455 -0.032024 -2.454061 47 9 0 -2.086924 -1.582739 -4.791309 48 9 0 0.565337 -1.669922 -5.417522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775005 0.000000 3 C 1.398406 2.435862 0.000000 4 C 1.401630 2.395019 2.436990 0.000000 5 C 2.436664 1.395536 2.841201 1.398601 0.000000 6 C 2.395122 1.403855 1.395430 2.776226 2.436920 7 S 2.786690 4.070787 1.779756 4.091088 4.620713 8 S 4.092462 2.752451 4.620368 2.789275 1.779449 9 C 5.249792 4.072135 5.621888 4.263372 3.544863 10 C 7.073982 5.529997 6.970351 6.468999 5.652190 11 C 6.558459 5.016815 6.825307 5.540583 4.647574 12 C 4.828112 3.861887 5.005003 4.178544 3.629053 13 C 5.858229 4.659602 5.772701 5.391060 4.758598 14 C 7.357839 5.667038 7.416288 6.512107 5.585356 15 C 4.557827 5.502566 3.806397 5.628803 6.048642 16 C 6.996061 7.069533 6.096263 7.813156 7.852595 17 C 5.885846 6.835004 5.103293 7.006358 7.436805 18 C 4.581551 4.862128 3.773981 5.381775 5.512175 19 C 5.903180 5.769926 5.036676 6.589064 6.535279 20 C 6.968816 7.514440 6.104080 7.974670 8.228125 21 S 8.501065 6.867977 8.200318 8.048713 7.213326 22 S 9.188791 8.102687 9.015979 8.841558 8.279592 23 C 8.782009 7.948742 8.446340 8.709250 8.289493 24 C 8.864469 8.521796 8.289325 9.234223 9.068238 25 C 8.274739 7.891345 8.032803 8.319090 8.122435 26 C 9.317016 8.315679 8.781369 9.357191 8.864892 27 C 9.356743 8.592369 8.708584 9.603526 9.234573 28 C 8.315872 8.179158 7.949207 8.592166 8.521489 29 S 4.670832 4.043498 5.421448 3.420557 2.979169 30 S 8.640615 8.377972 7.704064 9.353837 9.237454 31 S 9.350429 9.309436 8.666345 9.955370 9.936507 32 S 3.413346 5.175819 2.988319 4.674870 5.440925 33 F 10.059371 8.718011 9.466174 10.004334 9.344604 34 F 10.131279 9.225713 9.334901 10.449023 10.017359 35 F 8.644895 6.788005 8.674350 7.750442 6.744450 36 F 6.338854 5.653507 5.506853 6.769280 6.460089 37 F 3.648877 3.644032 2.962758 4.218345 4.223960 38 F 3.641923 2.379814 2.383486 4.133073 3.662861 39 F 4.132207 1.357452 3.661984 3.642133 2.383645 40 F 6.366125 7.696654 5.681869 7.609654 8.215551 41 F 8.213297 8.837025 7.347152 9.271852 9.564005 42 F 8.119175 8.437860 7.865054 8.510809 8.661346 43 F 8.038375 7.889555 8.028912 7.968696 7.884181 44 F 5.937576 5.032431 5.660764 5.787314 5.333215 45 F 3.734860 3.494882 4.007849 3.320517 3.181069 46 F 7.293848 5.712234 7.677830 6.116028 5.187940 47 F 1.357207 4.132041 2.383742 2.380033 3.664946 48 F 2.379483 3.640117 3.664606 1.356898 2.384414 6 7 8 9 10 6 C 0.000000 7 S 2.754829 0.000000 8 S 4.069629 6.399569 0.000000 9 C 5.099630 7.199091 2.974657 0.000000 10 C 6.231065 8.199440 5.438421 2.845445 0.000000 11 C 6.126281 8.395697 3.754318 1.395985 2.439643 12 C 4.561044 6.386923 3.731117 1.398016 2.437232 13 C 5.197266 6.948271 4.906020 2.437265 1.398158 14 C 6.625641 8.839111 4.934846 2.438601 1.396611 15 C 4.401801 2.991204 7.656952 7.239821 7.404645 16 C 6.156063 5.481494 9.222427 8.136046 7.239879 17 C 5.681300 4.002476 9.045484 8.516189 8.416686 18 C 3.960092 3.520031 6.973722 6.250513 6.113089 19 C 4.974394 4.767315 7.850638 6.774965 6.019094 20 C 6.437981 5.144099 9.740555 8.906033 8.344682 21 S 7.396933 9.216614 7.102852 4.625403 1.781300 22 S 8.484364 9.877559 8.283275 5.481181 2.991118 23 C 8.032264 9.015761 8.666323 6.094962 3.805658 24 C 8.122712 8.279210 9.936383 7.850463 6.047540 25 C 7.848356 8.485280 8.660861 6.153419 4.400175 26 C 8.274000 9.187386 9.351226 6.995445 4.557670 27 C 8.318792 8.840110 9.956062 7.812023 5.628289 28 C 7.891774 8.103560 9.308473 7.066680 5.500991 29 S 5.147722 7.112517 2.081960 1.780719 4.625594 30 S 7.575156 7.159562 10.466388 9.110120 7.686734 31 S 8.661892 8.283126 11.025688 9.220121 7.655865 32 S 4.072558 2.081304 7.131489 7.226904 8.047799 33 F 8.784615 9.958870 9.681438 7.370774 4.683413 34 F 8.867013 9.327804 10.791556 8.823647 6.569059 35 F 7.797611 10.102500 5.903932 3.663101 2.384376 36 F 5.133041 5.600068 7.541737 6.176048 4.972393 37 F 2.969105 3.369355 5.627716 4.985597 5.186333 38 F 1.357088 2.982903 5.127216 5.936138 6.534934 39 F 2.379427 5.129482 2.978422 4.118957 5.168273 40 F 6.469749 4.309738 9.889196 9.567247 9.674014 41 F 7.719722 6.227018 11.092713 10.230343 9.551760 42 F 8.045803 7.879002 9.564768 7.462120 6.345225 43 F 7.963850 8.623627 8.303249 5.682598 4.374850 44 F 5.208619 6.524615 5.855608 3.662903 2.384984 45 F 3.894714 5.303603 3.827422 2.384505 3.663100 46 F 6.962277 9.341325 3.873850 2.383389 3.664032 47 F 3.639920 3.035255 5.166975 6.197302 8.069470 48 F 4.132931 5.163618 3.041410 4.489165 7.012859 11 12 13 14 15 11 C 0.000000 12 C 2.393327 0.000000 13 C 2.774719 1.400742 0.000000 14 C 1.405648 2.774022 2.393473 0.000000 15 C 8.344789 6.018677 6.112735 8.416808 0.000000 16 C 8.906413 6.774350 6.249950 8.516570 2.845455 17 C 9.569393 7.240843 7.180039 9.526581 1.396691 18 C 7.237824 4.969814 4.880173 7.180631 1.398081 19 C 7.563296 5.431887 4.969714 7.241615 2.437233 20 C 9.815504 7.562414 7.237129 9.569490 2.439638 21 S 4.075786 4.092238 2.788358 2.758610 8.047517 22 S 5.142901 4.768059 3.521307 4.001031 8.201832 23 C 6.102438 5.035995 3.773829 5.101745 6.972227 24 C 8.226232 6.533229 5.510733 7.435311 5.652935 25 C 6.434880 4.972735 3.959212 5.678515 6.233933 26 C 6.968353 5.902527 4.581198 5.885512 7.074476 27 C 7.973877 6.587720 5.380776 7.005796 6.468962 28 C 7.511491 5.767699 4.860724 6.832535 5.532397 29 S 2.778691 2.766821 4.077801 4.089261 7.686370 30 S 9.670765 7.756217 6.952802 9.040371 4.625610 31 S 9.738688 7.848262 6.972045 9.044118 5.438474 32 S 8.490351 6.207213 6.682582 8.848401 1.781285 33 F 7.114622 6.436374 5.047247 5.883527 8.069213 34 F 8.936021 7.621074 6.401087 7.919299 7.011604 35 F 2.379546 4.130350 3.640634 1.356612 9.674323 36 F 6.757230 4.861867 4.121336 6.248693 3.663044 37 F 6.023153 3.778596 3.903461 6.107501 2.384973 38 F 6.796460 5.282133 5.607910 7.065760 4.376872 39 F 4.713862 4.059585 4.600734 5.203134 6.347270 40 F 10.694168 8.339342 8.396909 10.742201 2.384401 41 F 11.116644 8.873738 8.490462 10.814951 3.664078 42 F 8.093020 6.150815 5.505018 7.606178 5.171873 43 F 6.033429 4.614317 3.859918 5.465703 6.538915 44 F 4.131517 2.376395 1.357115 3.640067 5.185748 45 F 3.639524 1.357119 2.376577 4.130878 4.971585 46 F 1.356201 3.639942 4.130642 2.379797 9.552056 47 F 7.562660 5.741014 6.787235 8.390527 4.682938 48 F 5.765229 4.645373 5.987091 6.898108 6.569085 16 17 18 19 20 16 C 0.000000 17 C 2.438601 0.000000 18 C 2.437273 2.393472 0.000000 19 C 1.397939 2.774014 1.400821 0.000000 20 C 1.396060 1.405563 2.774711 2.393315 0.000000 21 S 7.226715 8.848130 6.682472 6.207157 8.490134 22 S 7.200307 8.841041 6.950797 6.388828 8.397108 23 C 5.622928 7.417796 5.774770 5.006662 6.826451 24 C 3.545296 5.585926 4.759470 3.629789 4.648031 25 C 5.101378 6.628018 5.200340 4.563582 6.128151 26 C 5.249819 7.358146 5.858845 4.828474 6.558597 27 C 4.263040 6.511964 5.391107 4.178405 5.540369 28 C 4.073738 5.669061 4.662180 3.864128 5.018468 29 S 9.109817 9.039565 6.953175 7.756634 9.669958 30 S 1.780724 4.089180 4.077904 2.766872 2.778660 31 S 2.974671 4.934776 4.906189 3.731253 3.754273 32 S 4.625388 2.758453 2.788484 4.092375 4.075601 33 F 6.196783 8.390197 6.787047 5.740642 7.562268 34 F 4.487744 6.896811 5.985903 4.644018 5.763961 35 F 9.568015 10.742484 8.397665 8.340389 10.694643 36 F 2.384482 4.130864 2.376585 1.357114 3.639555 37 F 3.662857 3.640117 1.357116 2.376409 4.131508 38 F 5.686066 5.469563 3.860537 4.616027 6.037774 39 F 7.465931 7.609436 5.506769 6.153670 8.096984 40 F 3.663157 1.356620 3.640595 4.130353 2.379532 41 F 2.383396 2.379775 4.130636 3.639883 1.356202 42 F 4.121447 5.206335 4.604333 4.062665 4.716540 43 F 5.938398 7.069022 5.612045 5.285373 6.798940 44 F 4.984298 6.106649 3.902955 3.777639 6.022002 45 F 6.174855 6.247413 4.121064 4.861367 6.755756 46 F 10.231027 10.815060 8.491379 8.874906 11.116900 47 F 7.370503 5.882819 5.047262 6.436483 7.113972 48 F 8.824141 7.918963 6.401978 7.622182 8.935880 21 22 23 24 25 21 S 0.000000 22 S 2.081319 0.000000 23 C 2.988109 1.779748 0.000000 24 C 5.440549 4.620737 2.841230 0.000000 25 C 4.071831 2.754882 1.395332 2.436937 0.000000 26 C 3.413538 2.786647 1.398500 2.436657 2.395099 27 C 4.674792 4.090992 2.437005 1.398698 2.776226 28 C 5.175181 4.070909 2.435876 1.395447 1.403959 29 S 6.406007 7.159161 7.702501 9.234745 7.572098 30 S 7.249313 7.113028 5.421921 2.979295 5.148570 31 S 7.131167 6.399587 4.620390 1.779445 4.069614 32 S 9.002601 9.219725 8.202648 7.214187 7.400229 33 F 3.163014 3.034995 2.383747 3.664995 3.639838 34 F 5.463692 5.163536 3.664675 2.384467 4.132943 35 F 2.988514 4.307390 5.680145 8.214384 6.466759 36 F 4.960024 5.305469 4.009615 3.181921 3.897213 37 F 6.037200 6.527578 5.663079 5.334060 5.211957 38 F 7.424122 8.621624 8.027801 7.884813 7.963713 39 F 6.362025 7.876794 7.863972 8.662031 8.044786 40 F 10.171057 10.104413 8.675803 6.744989 7.799887 41 F 9.561609 9.342245 7.678526 5.188083 6.963558 42 F 6.293571 5.129552 3.661922 2.383636 2.379439 43 F 4.453370 2.983192 2.383474 3.662802 1.357088 44 F 3.040106 3.372130 2.964040 4.222946 2.970596 45 F 5.161954 5.601606 5.506735 6.457953 5.132280 46 F 5.132930 6.225134 7.345129 9.561984 7.716078 47 F 9.494838 9.961284 9.467406 9.344055 8.786003 48 F 8.694363 9.330201 9.335981 10.016675 8.867349 26 27 28 29 30 26 C 0.000000 27 C 1.401529 0.000000 28 C 2.774985 2.395017 0.000000 29 S 8.639721 9.352310 8.374499 0.000000 30 S 4.670639 3.420129 4.044239 10.301929 0.000000 31 S 4.092481 2.789427 2.752306 10.463327 2.081943 32 S 8.501903 8.048894 6.870573 7.249162 6.405998 33 F 1.357207 2.380001 4.132023 9.098573 5.469105 34 F 2.379451 1.356910 3.640084 10.379462 3.198138 35 F 6.366035 7.609520 7.694235 5.154726 9.918038 36 F 3.735319 3.320475 3.497036 7.402338 3.000526 37 F 5.938272 5.787359 5.035042 5.642061 5.138925 38 F 8.037045 7.968272 7.890297 6.258461 6.955748 39 F 8.118866 8.511368 8.437775 4.415320 8.555379 40 F 8.645204 7.750332 6.789904 9.916718 5.154676 41 F 7.293717 6.115636 5.713316 11.006769 3.025248 42 F 4.132182 3.642193 1.357449 8.550689 4.416578 43 F 3.641971 4.133070 2.379822 6.951797 6.259540 44 F 3.648578 4.217141 3.644199 5.138856 5.640751 45 F 6.338194 6.767714 5.651709 3.000313 7.401276 46 F 8.212779 9.271104 8.833670 3.025456 11.007950 47 F 10.059616 10.003804 8.718463 5.469602 9.098468 48 F 10.132112 10.449051 9.225162 3.199494 10.380322 31 32 33 34 35 31 S 0.000000 32 S 7.102852 0.000000 33 F 5.167102 9.494919 0.000000 34 F 3.041571 8.693288 2.726655 0.000000 35 F 9.888305 10.171397 6.106225 8.431946 0.000000 36 F 3.827756 5.162099 4.512426 3.830126 7.244667 37 F 5.855747 3.040498 6.764148 6.505070 7.369224 38 F 8.305240 4.454201 8.447786 8.320584 8.147134 39 F 9.566596 6.294457 8.311710 9.043890 6.149666 40 F 5.903856 2.988115 9.706223 8.103788 11.988366 41 F 3.873589 5.132735 8.285050 6.157168 11.904490 42 F 2.978336 6.365731 5.489320 4.766552 8.578187 43 F 5.127067 7.428806 4.765713 5.489893 6.316366 44 F 5.626213 6.037356 4.363835 5.267409 4.767586 45 F 7.538961 4.959912 7.070378 7.806814 5.487334 46 F 11.090798 9.561918 8.260868 10.210059 2.719741 47 F 9.680033 3.162401 10.920807 10.821007 9.706517 48 F 10.790098 5.463435 10.822217 11.393832 8.105003 36 37 38 39 40 36 F 0.000000 37 F 2.716986 0.000000 38 F 4.736671 3.174909 0.000000 39 F 5.771260 4.327557 2.721373 0.000000 40 F 5.487329 4.767599 6.320728 8.581475 0.000000 41 F 4.766209 5.487544 7.252300 9.404601 2.719836 42 F 4.126872 5.103688 8.164808 8.898327 6.152705 43 F 4.771652 5.437848 8.302427 8.163063 8.150298 44 F 2.916827 3.215198 5.433167 5.100190 7.368386 45 F 4.631281 2.917838 4.768638 4.124270 7.243126 46 F 8.079093 7.232915 7.690487 5.331591 11.904168 47 F 7.070738 4.364461 4.765720 5.489344 6.105057 48 F 7.808505 5.269172 5.489883 4.766511 8.430905 41 42 43 44 45 41 F 0.000000 42 F 5.333564 0.000000 43 F 7.692246 2.721208 0.000000 44 F 7.231587 4.327873 3.177782 0.000000 45 F 8.077319 5.768961 4.736504 2.717095 0.000000 46 F 12.429790 9.400035 7.247065 5.487551 4.766226 47 F 8.260073 8.312294 8.450158 6.764338 4.512786 48 F 10.209619 9.042570 8.321051 6.506246 3.831349 46 47 48 46 F 0.000000 47 F 8.285588 0.000000 48 F 6.158470 2.726578 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.40D-04 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 6 0 3.454068 3.086810 -0.493145 2 6 0 3.550598 1.258534 1.592218 3 6 0 2.602390 3.271225 0.600553 4 6 0 4.332876 1.996273 -0.547852 5 6 0 4.381782 1.059038 0.489107 6 6 0 2.672957 2.352774 1.648739 7 16 0 1.488533 4.655178 0.707910 8 16 0 5.483895 -0.337637 0.456178 9 6 0 3.390949 -2.161239 -0.612765 10 6 0 1.079460 -3.525419 0.332006 11 6 0 3.477975 -3.460363 -0.109301 12 6 0 2.131853 -1.554358 -0.641383 13 6 0 0.996198 -2.220638 -0.163430 14 6 0 2.335305 -4.136110 0.352781 15 6 0 -1.079585 3.526430 -0.330355 16 6 0 -3.392048 2.161713 0.611282 17 6 0 -2.335701 4.136670 -0.353317 18 6 0 -0.996612 2.221938 0.165678 19 6 0 -2.132824 1.555382 0.642147 20 6 0 -3.478768 3.460690 0.107180 21 16 0 -0.334465 -4.374460 1.005040 22 16 0 -1.488373 -4.656684 -0.703975 23 6 0 -2.601878 -3.272277 -0.598965 24 6 0 -4.380874 -1.059571 -0.490842 25 6 0 -2.671656 -2.354969 -1.648073 26 6 0 -3.454120 -3.086433 0.494171 27 6 0 -4.332699 -1.995760 0.547226 28 6 0 -3.549166 -1.260407 -1.593204 29 16 0 4.818439 -1.314381 -1.257793 30 16 0 -4.820369 1.314746 1.254340 31 16 0 -5.482891 0.337229 -0.460307 32 16 0 0.334759 4.376083 -1.001692 33 9 0 -3.427458 -3.966995 1.526601 34 9 0 -5.137185 -1.845466 1.629546 35 9 0 2.467480 -5.399035 0.830217 36 9 0 -2.001017 0.295554 1.129200 37 9 0 0.200929 1.584123 0.194835 38 9 0 1.871958 2.500060 2.734277 39 9 0 3.572363 0.378127 2.625216 40 9 0 -2.467516 5.399368 -0.831474 41 9 0 -4.678882 4.090587 0.059849 42 9 0 -3.570129 -0.381220 -2.627253 43 9 0 -1.870145 -2.503443 -2.733072 44 9 0 -0.201204 -1.582471 -0.190487 45 9 0 1.999866 -0.294277 -1.127746 46 9 0 4.677874 -4.090822 -0.064060 47 9 0 3.426886 3.968511 -1.524589 48 9 0 5.136700 1.847314 -1.630835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573882 0.0470857 0.0294900 Leave Link 202 at Mon Sep 24 19:07:47 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9050.5024534434 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:07:47 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:07:47 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:07:47 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000032 0.000182 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Sep 24 19:07:47 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76969652292 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76969652292 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=4.80D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 E= -5611.76971656999 Delta-E= -0.000020047071 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971656999 IErMin= 2 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D+00 0.144D+01 Coeff: -0.441D+00 0.144D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.38D-04 DE=-2.00D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.50D+00 E= -5611.76971955000 Delta-E= -0.000002980005 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971955000 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 9.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.417D+00 0.131D+01 Coeff: 0.108D+00-0.417D+00 0.131D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=4.84D-05 DE=-2.98D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 8.39D-07 CP: 1.00D+00 1.55D+00 1.51D+00 E= -5611.76971965003 Delta-E= -0.000000100037 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971965003 IErMin= 4 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-01-0.140D+00 0.503D-01 0.105D+01 Coeff: 0.417D-01-0.140D+00 0.503D-01 0.105D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.43D-05 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.56D+00 1.69D+00 1.11D+00 E= -5611.76971966030 Delta-E= -0.000000010265 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971966030 IErMin= 5 ErrMin= 9.89D-07 ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-02 0.407D-01-0.167D+00 0.102D+00 0.103D+01 Coeff: -0.996D-02 0.407D-01-0.167D+00 0.102D+00 0.103D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.51D-06 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 9.03D-08 CP: 1.00D+00 1.56D+00 1.74D+00 1.29D+00 1.22D+00 E= -5611.76971966165 Delta-E= -0.000000001348 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76971966165 IErMin= 6 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.135D-01-0.134D-01-0.754D-01 0.389D-01 0.104D+01 Coeff: -0.391D-02 0.135D-01-0.134D-01-0.754D-01 0.389D-01 0.104D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=2.11D-06 DE=-1.35D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.56D+00 1.75D+00 1.33D+00 1.38D+00 CP: 1.09D+00 E= -5611.76971966170 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76971966170 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 3.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-03-0.339D-02 0.204D-01-0.244D-01-0.139D+00 0.161D+00 Coeff-Com: 0.985D+00 Coeff: 0.730D-03-0.339D-02 0.204D-01-0.244D-01-0.139D+00 0.161D+00 Coeff: 0.985D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=7.67D-07 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.56D+00 1.76D+00 1.34D+00 1.42D+00 CP: 1.27D+00 1.23D+00 E= -5611.76971966178 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5611.76971966178 IErMin= 8 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-13 BMatP= 5.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.401D-03-0.359D-02 0.128D-01 0.268D-01-0.126D+00 Coeff-Com: -0.227D+00 0.132D+01 Coeff: 0.168D-03-0.401D-03-0.359D-02 0.128D-01 0.268D-01-0.126D+00 Coeff: -0.227D+00 0.132D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=3.09D-07 DE=-8.37D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 1.56D+00 1.76D+00 1.34D+00 1.44D+00 CP: 1.33D+00 1.50D+00 1.44D+00 E= -5611.76971966176 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -5611.76971966178 IErMin= 9 ErrMin= 1.81D-08 ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 6.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.630D-03-0.391D-02 0.521D-02 0.254D-01-0.305D-01 Coeff-Com: -0.192D+00 0.223D-01 0.117D+01 Coeff: -0.134D-03 0.630D-03-0.391D-02 0.521D-02 0.254D-01-0.305D-01 Coeff: -0.192D+00 0.223D-01 0.117D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=1.31D-07 DE= 1.82D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971966 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0118 KE= 5.546207067025D+03 PE=-3.142610723050D+04 EE= 1.121762799037D+04 Leave Link 502 at Mon Sep 24 19:08:29 2018, MaxMem= 262144000 cpu: 40.4 elap: 41.2 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:08:29 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:08:29 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:08:58 2018, MaxMem= 262144000 cpu: 29.3 elap: 29.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 2.09645387D-04 3.06759914D-04 6.14117070D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060058 -0.000020488 -0.000016628 2 6 0.000055050 -0.000015722 -0.000030218 3 6 -0.000000314 0.000037632 0.000002961 4 6 -0.000070244 -0.000012129 0.000010300 5 6 0.000010579 0.000029981 0.000017059 6 6 -0.000057714 -0.000024682 -0.000005750 7 16 0.000001955 0.000011310 0.000000359 8 16 -0.000008333 0.000002839 0.000009535 9 6 -0.000066408 -0.000002310 0.000017688 10 6 -0.000026259 -0.000004749 -0.000005229 11 6 0.000026025 0.000005059 0.000030903 12 6 0.000021209 0.000000466 -0.000034181 13 6 0.000020493 0.000016013 0.000034851 14 6 0.000014685 -0.000025689 -0.000035189 15 6 -0.000023865 -0.000006659 0.000018594 16 6 0.000015405 -0.000003947 -0.000010002 17 6 0.000004404 0.000017441 -0.000003307 18 6 0.000004649 -0.000001018 -0.000000597 19 6 -0.000002657 -0.000007603 -0.000000540 20 6 -0.000001298 0.000008735 0.000002428 21 16 0.000001689 0.000004888 -0.000001249 22 16 -0.000007772 -0.000007480 -0.000009786 23 6 -0.000001287 0.000004565 0.000014369 24 6 -0.000003229 0.000000678 -0.000000302 25 6 0.000001307 -0.000003344 0.000009968 26 6 -0.000013127 0.000002592 -0.000012733 27 6 0.000009483 -0.000002915 -0.000000881 28 6 0.000003645 -0.000003056 0.000007088 29 16 0.000025943 0.000002348 -0.000011129 30 16 -0.000013603 0.000001586 0.000001283 31 16 0.000006825 0.000000916 -0.000005542 32 16 0.000018659 -0.000003857 -0.000008509 33 9 0.000002126 0.000002165 0.000009542 34 9 0.000002301 0.000000819 0.000004321 35 9 0.000003311 0.000009540 0.000003300 36 9 0.000002316 0.000002950 -0.000001085 37 9 -0.000002329 -0.000004938 0.000011148 38 9 0.000006421 0.000006075 0.000003656 39 9 -0.000007650 0.000003114 0.000003503 40 9 -0.000002711 -0.000007015 0.000001063 41 9 -0.000003585 -0.000004928 0.000001776 42 9 -0.000001153 0.000000113 -0.000002798 43 9 0.000001782 -0.000002877 -0.000002947 44 9 -0.000002376 0.000004225 -0.000009276 45 9 -0.000002125 -0.000004459 0.000007299 46 9 0.000000580 0.000002374 -0.000006320 47 9 -0.000006711 -0.000004011 0.000000318 48 9 0.000003847 -0.000004551 -0.000009114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070244 RMS 0.000016453 Leave Link 716 at Mon Sep 24 19:08:59 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038880 RMS 0.000008910 Search for a local minimum. Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89104D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -2.66D-07 DEPred=-2.05D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.20D-03 DXMaxT set to 5.50D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00210 0.00570 0.00673 0.00826 0.00941 Eigenvalues --- 0.01453 0.01592 0.01726 0.01816 0.01836 Eigenvalues --- 0.01843 0.01850 0.01873 0.01919 0.01947 Eigenvalues --- 0.01986 0.02009 0.02049 0.02053 0.02065 Eigenvalues --- 0.02069 0.02073 0.02077 0.02080 0.02082 Eigenvalues --- 0.02086 0.02088 0.02091 0.02098 0.02103 Eigenvalues --- 0.02104 0.02105 0.02114 0.02128 0.02148 Eigenvalues --- 0.02215 0.02385 0.02821 0.02993 0.03196 Eigenvalues --- 0.03376 0.03821 0.07249 0.09294 0.13247 Eigenvalues --- 0.14799 0.15650 0.18042 0.21901 0.22404 Eigenvalues --- 0.24276 0.24887 0.24934 0.24978 0.24989 Eigenvalues --- 0.24992 0.24993 0.24994 0.24995 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 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25005 0.25042 0.25069 Eigenvalues --- 0.25111 0.25362 0.25546 0.25647 0.25789 Eigenvalues --- 0.26190 0.27125 0.27852 0.28187 0.28530 Eigenvalues --- 0.28622 0.28786 0.28817 0.28938 0.29355 Eigenvalues --- 0.30566 0.32712 0.37971 0.40665 0.41139 Eigenvalues --- 0.41593 0.41640 0.41666 0.41796 0.41962 Eigenvalues --- 0.42193 0.44828 0.44941 0.44967 0.45027 Eigenvalues --- 0.45103 0.45124 0.45226 0.45328 0.45357 Eigenvalues --- 0.45573 0.45647 0.46237 0.46428 0.46591 Eigenvalues --- 0.50522 0.52489 0.58728 0.59049 0.59074 Eigenvalues --- 0.59151 0.59171 0.59288 0.59420 0.59471 Eigenvalues --- 0.59487 0.59543 0.59555 0.59634 0.59699 Eigenvalues --- 0.59784 0.60516 0.62191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.65740247D-07. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -2.66D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2392663871D-03 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 1.78D-07 Info= 0 Equed=N FErr= 2.33D-13 BErr= 9.95D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.29877 -0.09069 -0.22908 -0.03618 0.04098 RFO-DIIS coefs: 0.02695 -0.01069 -0.00419 0.00412 Iteration 1 RMS(Cart)= 0.00110148 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000187 ITry= 1 IFail=0 DXMaxC= 5.58D-03 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64261 0.00003 0.00009 0.00003 0.00011 2.64272 R2 2.64870 -0.00004 -0.00006 -0.00006 -0.00012 2.64858 R3 2.56475 0.00001 0.00000 0.00001 0.00001 2.56476 R4 2.63718 -0.00003 -0.00010 -0.00001 -0.00011 2.63707 R5 2.65290 0.00003 0.00011 0.00002 0.00013 2.65303 R6 2.56521 -0.00000 0.00001 -0.00001 -0.00000 2.56521 R7 2.63698 -0.00003 -0.00008 -0.00003 -0.00011 2.63687 R8 3.36325 -0.00000 -0.00002 0.00001 -0.00001 3.36324 R9 2.64297 0.00003 0.00010 0.00003 0.00013 2.64310 R10 2.56417 0.00001 0.00000 0.00001 0.00001 2.56418 R11 3.36267 -0.00000 0.00002 -0.00002 0.00001 3.36268 R12 2.56452 0.00000 0.00002 -0.00000 0.00001 2.56454 R13 3.93310 0.00002 -0.00001 0.00004 0.00003 3.93312 R14 3.93433 0.00000 0.00002 -0.00002 -0.00001 3.93433 R15 2.63803 0.00002 0.00006 0.00003 0.00009 2.63812 R16 2.64187 -0.00002 -0.00005 -0.00004 -0.00009 2.64178 R17 3.36507 0.00001 0.00000 0.00002 0.00002 3.36509 R18 2.64213 -0.00002 -0.00006 -0.00002 -0.00008 2.64205 R19 2.63921 0.00002 0.00007 0.00001 0.00008 2.63929 R20 3.36617 0.00001 -0.00003 0.00003 0.00000 3.36617 R21 2.65629 -0.00002 -0.00005 -0.00003 -0.00008 2.65621 R22 2.56285 0.00000 0.00001 -0.00000 0.00001 2.56286 R23 2.64702 0.00002 0.00012 -0.00002 0.00010 2.64712 R24 2.56458 0.00000 0.00001 -0.00000 0.00000 2.56458 R25 2.56458 -0.00000 0.00001 -0.00001 -0.00001 2.56457 R26 2.56362 0.00001 0.00001 0.00001 0.00002 2.56365 R27 2.63936 -0.00000 0.00000 -0.00001 -0.00001 2.63936 R28 2.64199 0.00000 -0.00000 0.00000 0.00000 2.64199 R29 3.36614 0.00002 -0.00004 0.00005 0.00002 3.36616 R30 2.64172 -0.00001 0.00002 -0.00002 0.00000 2.64173 R31 2.63817 0.00000 -0.00001 0.00001 0.00000 2.63817 R32 3.36508 0.00000 -0.00001 0.00002 0.00002 3.36510 R33 2.65613 0.00000 0.00003 -0.00001 0.00002 2.65615 R34 2.56364 0.00000 0.00000 0.00000 0.00000 2.56364 R35 2.64717 -0.00001 0.00004 -0.00004 0.00001 2.64717 R36 2.56458 -0.00001 0.00002 -0.00002 -0.00000 2.56458 R37 2.56457 0.00000 0.00001 -0.00001 0.00001 2.56458 R38 2.56285 0.00000 0.00001 0.00000 0.00001 2.56286 R39 3.93312 0.00001 0.00004 -0.00000 0.00003 3.93316 R40 3.36324 0.00000 0.00001 0.00000 0.00001 3.36325 R41 2.63679 -0.00000 0.00001 0.00001 0.00001 2.63681 R42 2.64278 0.00000 0.00000 -0.00001 -0.00001 2.64277 R43 2.64316 0.00000 -0.00003 0.00002 -0.00001 2.64315 R44 2.63701 -0.00000 0.00001 -0.00000 0.00001 2.63702 R45 3.36266 0.00000 0.00002 -0.00000 0.00001 3.36268 R46 2.65310 -0.00000 -0.00001 0.00001 -0.00001 2.65309 R47 2.56452 0.00000 0.00002 -0.00001 0.00001 2.56454 R48 2.64851 -0.00001 0.00006 -0.00004 0.00002 2.64853 R49 2.56475 0.00001 -0.00001 0.00001 0.00000 2.56475 R50 2.56419 0.00000 -0.00001 0.00001 -0.00001 2.56418 R51 2.56521 0.00000 0.00001 -0.00001 0.00000 2.56521 R52 3.93430 0.00000 0.00006 -0.00002 0.00004 3.93434 A1 2.11179 0.00000 -0.00001 0.00001 0.00000 2.11180 A2 2.09037 -0.00001 -0.00003 -0.00001 -0.00005 2.09032 A3 2.08099 0.00000 0.00004 0.00000 0.00004 2.08104 A4 2.11250 -0.00000 -0.00002 0.00001 -0.00001 2.11249 A5 2.09354 0.00001 0.00002 0.00004 0.00006 2.09360 A6 2.07707 -0.00001 0.00000 -0.00005 -0.00005 2.07702 A7 2.05996 -0.00000 -0.00001 -0.00001 -0.00002 2.05994 A8 2.13044 0.00000 0.00002 0.00001 0.00003 2.13048 A9 2.09226 -0.00000 -0.00002 -0.00000 -0.00002 2.09224 A10 2.11107 0.00000 -0.00000 0.00001 0.00001 2.11108 A11 2.08058 0.00000 0.00006 -0.00002 0.00004 2.08063 A12 2.09148 -0.00000 -0.00006 0.00001 -0.00005 2.09143 A13 2.05946 -0.00000 0.00002 -0.00003 -0.00001 2.05945 A14 2.08946 -0.00001 0.00003 -0.00008 -0.00005 2.08941 A15 2.13402 0.00002 -0.00004 0.00010 0.00006 2.13407 A16 2.11110 0.00000 0.00002 0.00000 0.00002 2.11112 A17 2.07807 -0.00001 -0.00002 -0.00004 -0.00006 2.07801 A18 2.09390 0.00001 -0.00000 0.00004 0.00004 2.09393 A19 1.76513 0.00000 -0.00004 0.00001 -0.00003 1.76510 A20 1.75738 -0.00000 0.00015 -0.00000 0.00015 1.75753 A21 2.05727 0.00000 -0.00005 0.00003 -0.00002 2.05724 A22 2.12144 -0.00002 0.00010 -0.00016 -0.00006 2.12138 A23 2.10379 0.00002 -0.00005 0.00013 0.00008 2.10388 A24 2.05656 0.00000 -0.00004 0.00003 -0.00002 2.05654 A25 2.13108 -0.00001 0.00004 -0.00002 0.00002 2.13110 A26 2.09407 0.00001 0.00000 -0.00000 -0.00000 2.09407 A27 2.11211 0.00000 -0.00000 0.00001 0.00001 2.11212 A28 2.09417 -0.00000 0.00000 -0.00003 -0.00002 2.09414 A29 2.07691 0.00000 -0.00000 0.00002 0.00002 2.07692 A30 2.11381 -0.00000 0.00006 -0.00004 0.00002 2.11383 A31 2.09208 0.00001 0.00002 0.00002 0.00005 2.09212 A32 2.07726 -0.00001 -0.00008 0.00002 -0.00006 2.07719 A33 2.11358 0.00000 -0.00002 0.00002 0.00000 2.11358 A34 2.09260 0.00001 0.00007 -0.00001 0.00006 2.09265 A35 2.07700 -0.00001 -0.00005 -0.00001 -0.00006 2.07694 A36 2.11283 -0.00000 0.00006 -0.00005 0.00001 2.11284 A37 2.09430 -0.00000 -0.00006 0.00002 -0.00004 2.09425 A38 2.07605 0.00001 0.00000 0.00003 0.00003 2.07608 A39 2.05655 -0.00000 -0.00004 0.00003 -0.00001 2.05654 A40 2.09380 0.00001 0.00004 0.00010 0.00014 2.09394 A41 2.13135 -0.00001 -0.00001 -0.00012 -0.00013 2.13122 A42 2.05725 0.00000 -0.00005 0.00004 -0.00002 2.05724 A43 2.10394 0.00000 -0.00007 0.00008 0.00001 2.10394 A44 2.12131 -0.00000 0.00012 -0.00011 0.00001 2.12132 A45 2.11283 -0.00000 0.00005 -0.00003 0.00001 2.11284 A46 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A47 2.07612 -0.00000 -0.00005 0.00002 -0.00002 2.07610 A48 2.11358 0.00000 -0.00001 0.00001 0.00000 2.11358 A49 2.09267 0.00000 0.00003 -0.00002 0.00001 2.09268 A50 2.07692 -0.00001 -0.00002 0.00001 -0.00001 2.07691 A51 2.11382 -0.00000 0.00005 -0.00003 0.00001 2.11383 A52 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09215 A53 2.07718 -0.00000 -0.00005 0.00003 -0.00002 2.07716 A54 2.11212 -0.00000 0.00000 -0.00001 -0.00000 2.11212 A55 2.09408 0.00000 0.00003 0.00000 0.00003 2.09411 A56 2.07698 -0.00000 -0.00003 0.00001 -0.00003 2.07695 A57 1.76650 0.00001 -0.00003 0.00005 0.00002 1.76652 A58 1.76496 0.00003 -0.00005 0.00008 0.00004 1.76500 A59 2.09244 -0.00001 0.00009 -0.00013 -0.00003 2.09240 A60 2.13029 0.00001 -0.00010 0.00013 0.00003 2.13032 A61 2.05993 -0.00000 0.00002 -0.00001 0.00001 2.05994 A62 2.05944 -0.00000 0.00003 -0.00003 0.00000 2.05945 A63 2.13411 0.00001 -0.00008 0.00006 -0.00003 2.13409 A64 2.08937 -0.00000 0.00006 -0.00004 0.00002 2.08940 A65 2.11111 0.00000 -0.00002 0.00002 -0.00000 2.11111 A66 2.09401 -0.00000 -0.00003 0.00000 -0.00002 2.09398 A67 2.07795 0.00000 0.00004 -0.00002 0.00002 2.07797 A68 2.11182 -0.00000 -0.00001 -0.00000 -0.00001 2.11181 A69 2.09026 0.00000 -0.00002 0.00003 0.00001 2.09027 A70 2.08107 -0.00000 0.00002 -0.00002 -0.00000 2.08107 A71 2.11107 0.00000 -0.00003 0.00003 -0.00000 2.11107 A72 2.09142 0.00000 0.00001 -0.00001 -0.00000 2.09142 A73 2.08065 -0.00000 0.00002 -0.00002 0.00000 2.08065 A74 2.11251 0.00000 0.00000 -0.00001 -0.00000 2.11250 A75 2.09364 0.00000 -0.00004 0.00002 -0.00002 2.09362 A76 2.07696 -0.00000 0.00004 -0.00002 0.00002 2.07698 A77 1.75294 0.00001 0.00010 -0.00005 0.00005 1.75298 A78 1.75296 0.00001 0.00001 0.00001 0.00003 1.75299 A79 1.75749 0.00000 0.00003 0.00002 0.00006 1.75755 A80 1.76659 0.00004 -0.00003 -0.00003 -0.00006 1.76653 D1 0.02278 0.00000 0.00023 -0.00016 0.00007 0.02285 D2 3.12946 0.00001 0.00022 -0.00013 0.00008 3.12954 D3 -3.12720 0.00000 0.00014 -0.00003 0.00011 -3.12710 D4 -0.02052 0.00000 0.00013 -0.00001 0.00012 -0.02040 D5 0.00211 0.00000 -0.00017 0.00018 0.00001 0.00212 D6 3.13358 0.00000 -0.00007 0.00019 0.00013 3.13370 D7 -3.13113 0.00000 -0.00008 0.00005 -0.00003 -3.13116 D8 0.00033 0.00000 0.00002 0.00007 0.00009 0.00042 D9 0.02088 0.00000 -0.00010 0.00013 0.00004 0.02092 D10 3.13883 0.00001 0.00005 -0.00007 -0.00002 3.13881 D11 -3.13403 0.00000 -0.00004 0.00007 0.00003 -3.13400 D12 -0.01608 0.00000 0.00010 -0.00013 -0.00003 -0.01611 D13 0.00406 0.00000 0.00016 -0.00012 0.00004 0.00411 D14 3.12908 -0.00000 -0.00002 -0.00005 -0.00006 3.12902 D15 -3.12433 0.00000 0.00011 -0.00006 0.00005 -3.12428 D16 0.00069 -0.00000 -0.00007 0.00002 -0.00005 0.00064 D17 -0.02582 -0.00000 -0.00022 0.00013 -0.00009 -0.02591 D18 3.13250 0.00000 -0.00004 0.00005 0.00001 3.13251 D19 -3.13329 -0.00001 -0.00021 0.00010 -0.00011 -3.13339 D20 0.02503 -0.00000 -0.00003 0.00003 -0.00000 0.02503 D21 1.03428 -0.00001 -0.00005 -0.00002 -0.00008 1.03420 D22 -2.14286 -0.00000 -0.00006 0.00000 -0.00006 -2.14292 D23 -0.02391 -0.00001 0.00010 -0.00016 -0.00006 -0.02397 D24 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0.00029 0.00036 0.00065 1.60122 D79 0.00856 0.00000 -0.00018 0.00016 -0.00002 0.00853 D80 -3.13611 0.00000 -0.00007 0.00016 0.00009 -3.13602 D81 -3.13855 -0.00000 -0.00009 -0.00004 -0.00012 -3.13867 D82 -0.00003 -0.00000 0.00003 -0.00004 -0.00001 -0.00004 D83 0.02396 0.00000 0.00020 -0.00010 0.00010 0.02406 D84 -3.12786 0.00000 0.00011 0.00001 0.00012 -3.12774 D85 -3.12192 0.00000 0.00005 -0.00001 0.00003 -3.12188 D86 0.00945 0.00000 -0.00005 0.00010 0.00005 0.00950 D87 -1.68599 -0.00001 -0.00008 0.00002 -0.00007 -1.68606 D88 2.14183 -0.00000 0.00036 0.00005 0.00041 2.14224 D89 -1.03522 0.00000 0.00040 -0.00003 0.00037 -1.03485 D90 3.13326 0.00001 0.00034 -0.00021 0.00013 3.13339 D91 -0.02503 0.00000 0.00018 -0.00021 -0.00004 -0.02507 D92 0.02571 0.00001 0.00030 -0.00014 0.00016 0.02587 D93 -3.13258 -0.00000 0.00014 -0.00014 -0.00000 -3.13259 D94 -3.12942 -0.00000 -0.00034 0.00022 -0.00011 -3.12953 D95 0.02063 -0.00001 -0.00021 0.00001 -0.00020 0.02042 D96 -0.02265 -0.00000 -0.00030 0.00014 -0.00015 -0.02280 D97 3.12740 -0.00001 -0.00017 -0.00007 -0.00024 3.12716 D98 0.02390 0.00001 -0.00012 0.00018 0.00006 0.02396 D99 -3.12781 0.00000 -0.00007 0.00019 0.00012 -3.12769 D100 3.14103 0.00001 0.00015 -0.00004 0.00011 3.14113 D101 -0.01068 0.00001 0.00020 -0.00003 0.00017 -0.01052 D102 -0.02085 -0.00000 0.00012 -0.00017 -0.00005 -0.02090 D103 3.13400 0.00000 0.00009 -0.00006 0.00003 3.13402 D104 -3.13862 -0.00001 -0.00014 0.00004 -0.00009 -3.13871 D105 0.01623 -0.00000 -0.00017 0.00015 -0.00002 0.01621 D106 1.05877 -0.00000 0.00008 0.00024 0.00031 1.05908 D107 -2.10770 0.00000 0.00035 0.00001 0.00036 -2.10734 D108 -0.00404 -0.00000 -0.00022 0.00016 -0.00006 -0.00410 D109 3.12442 -0.00001 -0.00019 0.00005 -0.00014 3.12429 D110 -3.12909 0.00000 -0.00006 0.00016 0.00010 -3.12899 D111 -0.00062 -0.00000 -0.00003 0.00005 0.00003 -0.00060 D112 -0.00219 -0.00000 0.00021 -0.00017 0.00004 -0.00215 D113 -3.13373 -0.00000 0.00016 -0.00018 -0.00002 -3.13375 D114 3.13099 0.00000 0.00009 0.00005 0.00013 3.13112 D115 -0.00055 0.00000 0.00004 0.00003 0.00007 -0.00047 D116 1.40109 -0.00000 0.00028 -0.00016 0.00012 1.40121 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005579 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-7.994255D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:08:59 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289344 -0.541679 -4.443604 2 6 0 0.381158 1.565865 -3.759222 3 6 0 -1.833988 0.552638 -3.764236 4 6 0 0.074143 -0.585905 -4.765076 5 6 0 0.930609 0.462456 -4.413400 6 6 0 -0.985315 1.611861 -3.440416 7 16 0 -3.564134 0.646679 -3.357708 8 16 0 2.666483 0.443103 -4.804315 9 6 0 3.418826 -0.598151 -2.121269 10 6 0 3.643485 0.369325 0.545234 11 6 0 4.623854 -0.080356 -1.643045 12 6 0 2.328331 -0.629668 -1.247116 13 6 0 2.434997 -0.140528 0.061160 14 6 0 4.736182 0.392961 -0.324302 15 6 0 -3.643844 -0.368737 -0.545311 16 6 0 -3.419060 0.597727 2.121555 17 6 0 -4.736396 -0.393145 0.324439 18 6 0 -2.435493 0.141381 -0.061267 19 6 0 -2.328775 0.630052 1.247214 20 6 0 -4.624001 0.079651 1.643329 21 16 0 3.793215 1.056498 2.181818 22 16 0 3.564604 -0.645420 3.357902 23 6 0 1.834357 -0.552260 3.764211 24 6 0 -0.930316 -0.463063 4.413209 25 6 0 0.986024 -1.611585 3.439971 26 6 0 1.289328 0.541712 4.443888 27 6 0 -0.074162 0.585452 4.765293 28 6 0 -0.380514 -1.566071 3.758705 29 16 0 3.276792 -1.257219 -3.769435 30 16 0 -3.277079 1.256153 3.769985 31 16 0 -2.666200 -0.444425 4.804120 32 16 0 -3.793813 -1.055392 -2.182083 33 9 0 2.086101 1.583965 4.791556 34 9 0 -0.566427 1.668827 5.417343 35 9 0 5.928175 0.884356 0.097727 36 9 0 -1.139573 1.130609 1.667940 37 9 0 -1.343403 0.172587 -0.866331 38 9 0 -1.474425 2.698286 -2.790681 39 9 0 1.174571 2.609662 -3.407575 40 9 0 -5.928272 -0.884814 -0.097599 41 9 0 -5.709912 0.030299 2.454291 42 9 0 -1.173578 -2.609990 3.406629 43 9 0 1.475420 -2.697657 2.789862 44 9 0 1.342765 -0.170948 0.866054 45 9 0 1.139008 -1.129875 -1.667922 46 9 0 5.709957 -0.031732 -2.453793 47 9 0 -2.086398 -1.583830 -4.790948 48 9 0 0.566039 -1.669653 -5.416780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775013 0.000000 3 C 1.398466 2.435883 0.000000 4 C 1.401569 2.395019 2.436991 0.000000 5 C 2.436676 1.395477 2.841222 1.398668 0.000000 6 C 2.395110 1.403924 1.395370 2.776211 2.436923 7 S 2.786761 4.070805 1.779752 4.091089 4.620729 8 S 4.092490 2.752367 4.620390 2.789378 1.779452 9 C 5.250075 4.073484 5.622784 4.263422 3.545416 10 C 7.074690 5.531982 6.971933 6.469318 5.653002 11 C 6.559105 5.018836 6.826701 5.540986 4.648610 12 C 4.828338 3.862968 5.005860 4.178435 3.629286 13 C 5.858714 4.661046 5.773938 5.391155 4.759040 14 C 7.358611 5.669269 7.417936 6.512546 5.586407 15 C 4.557440 5.502049 3.806046 5.628232 6.048025 16 C 6.995374 7.068415 6.095656 7.812115 7.851341 17 C 5.885446 6.833987 5.102524 7.005827 7.436002 18 C 4.580951 4.861847 3.773980 5.380803 5.511333 19 C 5.902438 5.769219 5.036411 6.587882 6.534082 20 C 6.968267 7.513190 6.103250 7.973907 8.227041 21 S 8.501929 6.870047 8.202124 8.049120 7.214174 22 S 9.188855 8.104169 9.016927 8.841359 8.280004 23 C 8.782132 7.949861 8.447193 8.709089 8.289737 24 C 8.864436 8.522039 8.289685 9.233902 9.068002 25 C 8.274827 7.892429 8.033488 8.319036 8.122817 26 C 9.317232 8.316531 8.782285 9.356988 8.864904 27 C 9.356863 8.592781 8.709244 9.603229 9.234344 28 C 8.315842 8.179755 7.949601 8.591989 8.521577 29 S 4.670770 4.044082 5.421778 3.420369 2.979353 30 S 8.639812 8.376610 7.703372 9.352601 9.235930 31 S 9.350165 9.309054 8.666224 9.954849 9.935902 32 S 3.413318 5.175784 2.988291 4.674757 5.440845 33 F 10.059830 8.719115 9.467434 10.004276 9.344741 34 F 10.131496 9.225934 9.335629 10.448722 10.016983 35 F 8.645799 6.790427 8.676172 7.751014 6.745661 36 F 6.337977 5.652978 5.506796 6.767808 6.458698 37 F 3.648285 3.644743 2.963607 4.217222 4.223370 38 F 3.641948 2.379840 2.383465 4.133063 3.662832 39 F 4.132213 1.357450 3.661964 3.642170 2.383631 40 F 6.365937 7.695597 5.680991 7.609446 8.214957 41 F 8.212767 8.835545 7.346136 9.271152 9.562869 42 F 8.118957 8.438269 7.865091 8.510610 8.661431 43 F 8.038358 7.890851 8.029496 7.968699 7.884804 44 F 5.937836 5.033327 5.661706 5.787159 5.333264 45 F 3.734605 3.494979 4.008002 3.319970 3.180660 46 F 7.294491 5.714241 7.679182 6.116497 5.189070 47 F 1.357211 4.132054 2.383767 2.380013 3.664991 48 F 2.379463 3.640090 3.664643 1.356904 2.384443 6 7 8 9 10 6 C 0.000000 7 S 2.754764 0.000000 8 S 4.069624 6.399587 0.000000 9 C 5.101054 7.200008 2.974721 0.000000 10 C 6.233385 8.201199 5.438534 2.845474 0.000000 11 C 6.128369 8.397130 3.754855 1.396031 2.439652 12 C 4.562374 6.387864 3.730797 1.397968 2.437240 13 C 5.199080 6.949671 4.905819 2.437281 1.398114 14 C 6.628077 8.840881 4.935248 2.438610 1.396653 15 C 4.401383 2.991153 7.656267 7.239998 7.405349 16 C 6.155250 5.481402 9.220923 8.135623 7.239925 17 C 5.680211 4.001705 9.044670 8.516523 8.417394 18 C 3.960300 3.520750 6.972639 6.250085 6.113410 19 C 4.974204 4.767776 7.849112 6.774222 6.019024 20 C 6.436783 5.143463 9.739373 8.906104 8.345122 21 S 7.399479 9.218725 7.102945 4.625429 1.781301 22 S 8.486118 9.878656 8.283314 5.481314 2.991159 23 C 8.033718 9.016812 8.666188 6.095206 3.805795 24 C 8.123285 8.279836 9.935837 7.850649 6.047624 25 C 7.849618 8.485997 8.661059 6.154102 4.400637 26 C 8.275353 9.188689 9.350697 6.995380 4.557552 27 C 8.319698 8.841199 9.955340 7.811954 5.628189 28 C 7.892552 8.104013 9.308399 7.067245 5.501339 29 S 5.148341 7.112849 2.081957 1.780729 4.625633 30 S 7.574206 7.159460 10.464493 9.109362 7.686332 31 S 8.661759 8.283250 11.024846 9.220205 7.655875 32 S 4.072505 2.081320 7.131410 7.227373 8.048694 33 F 8.786338 9.960631 9.680865 7.370546 4.683166 34 F 8.867841 9.329123 10.790569 8.823384 6.568829 35 F 7.800260 10.104477 5.904520 3.663142 2.384392 36 F 5.133293 5.600877 7.539815 6.174602 4.971686 37 F 2.970799 3.370960 5.626730 4.984750 5.186548 38 F 1.357094 2.982867 5.127152 5.937888 6.537997 39 F 2.379452 5.129436 2.978366 4.120841 5.171011 40 F 6.468434 4.308471 9.888698 9.567949 9.674949 41 F 7.718208 6.226044 11.091518 10.230570 9.552250 42 F 8.046209 7.878890 9.564886 7.462930 6.345707 43 F 7.965144 8.624054 8.303887 5.683658 4.375527 44 F 5.209994 6.525820 5.855115 3.662872 2.384981 45 F 3.895073 5.303873 3.826800 2.384496 3.663068 46 F 6.964300 9.342701 3.874680 2.383419 3.664058 47 F 3.639885 3.035301 5.167061 6.197277 8.069772 48 F 4.132922 5.163672 3.041499 4.488530 7.012398 11 12 13 14 15 11 C 0.000000 12 C 2.393309 0.000000 13 C 2.774713 1.400793 0.000000 14 C 1.405606 2.774004 2.393459 0.000000 15 C 8.345238 6.018927 6.113280 8.417473 0.000000 16 C 8.906205 6.773991 6.249819 8.516579 2.845480 17 C 9.569907 7.241277 7.180669 9.527254 1.396687 18 C 7.237787 4.969383 4.880177 7.180905 1.398081 19 C 7.562892 5.431134 4.969310 7.241512 2.437238 20 C 9.815737 7.562588 7.237485 9.569889 2.439654 21 S 4.075780 4.092265 2.788336 2.758643 8.048501 22 S 5.143032 4.768103 3.521283 4.001182 8.202033 23 C 6.102656 5.036210 3.773974 5.101958 6.972542 24 C 8.226390 6.533439 5.510870 7.435455 5.653234 25 C 6.435489 4.973403 3.959785 5.679053 6.234006 26 C 6.968270 5.902473 4.581082 5.885454 7.075112 27 C 7.973798 6.587682 5.380687 7.005744 6.469592 28 C 7.511987 5.768270 4.861184 6.832960 5.532403 29 S 2.778690 2.766856 4.077877 4.089236 7.686323 30 S 9.670155 7.755531 6.952260 9.039948 4.625643 31 S 9.738756 7.848383 6.972104 9.044180 5.438560 32 S 8.491076 6.207741 6.683351 8.849287 1.781294 33 F 7.114369 6.436180 5.047004 5.883318 8.070159 34 F 8.935756 7.620874 6.400860 7.919090 7.012517 35 F 2.379540 4.130345 3.640607 1.356623 9.675085 36 F 6.756193 4.860296 4.120082 6.248011 3.663044 37 F 6.022908 3.777597 3.903151 6.107677 2.384976 38 F 6.799038 5.283826 5.610298 7.068889 4.376608 39 F 4.716706 4.061035 4.602645 5.206286 6.346694 40 F 10.694995 8.340143 8.397823 10.743122 2.384407 41 F 11.116975 8.874082 8.490925 10.815405 3.664081 42 F 8.093730 6.151616 5.505653 7.606761 5.171388 43 F 6.034365 4.615326 3.860766 5.466489 6.538663 44 F 4.131504 2.376395 1.357111 3.640085 5.186264 45 F 3.639541 1.357120 2.376577 4.130860 4.971444 46 F 1.356207 3.639916 4.130640 2.379776 9.552458 47 F 7.562884 5.740993 6.787421 8.390842 4.682683 48 F 5.764790 4.644711 5.986573 6.897666 6.568615 16 17 18 19 20 16 C 0.000000 17 C 2.438611 0.000000 18 C 2.437287 2.393459 0.000000 19 C 1.397941 2.774001 1.400824 0.000000 20 C 1.396060 1.405575 2.774712 2.393305 0.000000 21 S 7.227103 8.849044 6.683238 6.207585 8.490803 22 S 7.200384 8.841501 6.950606 6.388564 8.397544 23 C 5.623093 7.418365 5.774689 5.006476 6.826993 24 C 3.545533 5.586517 4.759396 3.629617 4.648665 25 C 5.101377 6.628516 5.199840 4.563005 6.128670 26 C 5.250266 7.358883 5.859264 4.828789 6.559275 27 C 4.263549 6.512700 5.391545 4.178774 5.541077 28 C 4.073702 5.669536 4.661600 3.863453 5.019004 29 S 9.109282 9.039779 6.952466 7.755704 9.669942 30 S 1.780732 4.089203 4.077926 2.766887 2.778673 31 S 2.974733 4.935168 4.905954 3.730943 3.754762 32 S 4.625423 2.758566 2.788397 4.092326 4.075698 33 F 6.197449 8.391101 6.787912 5.741381 7.563053 34 F 4.488540 6.897683 5.986790 4.644879 5.764769 35 F 9.568116 10.743206 8.398108 8.340457 10.695086 36 F 2.384490 4.130854 2.376581 1.357119 3.639555 37 F 3.662862 3.640108 1.357115 2.376405 4.131508 38 F 5.685422 5.468216 3.861492 4.616503 6.036351 39 F 7.464624 7.608174 5.506610 6.152995 8.095433 40 F 3.663156 1.356622 3.640591 4.130341 2.379527 41 F 2.383420 2.379771 4.130641 3.639894 1.356207 42 F 4.121050 5.206531 4.603126 4.061456 4.716865 43 F 5.938192 7.069353 5.611088 5.284441 6.799332 44 F 4.984187 6.107284 3.902909 3.777180 6.022396 45 F 6.174199 6.247611 4.120011 4.860132 6.755710 46 F 10.230786 10.815520 8.491319 8.874493 11.117082 47 F 7.370067 5.882806 5.046594 6.435792 7.113827 48 F 8.823181 7.918769 6.400825 7.620854 8.935420 21 22 23 24 25 21 S 0.000000 22 S 2.081337 0.000000 23 C 2.988176 1.779753 0.000000 24 C 5.440580 4.620739 2.841226 0.000000 25 C 4.072092 2.754864 1.395338 2.436935 0.000000 26 C 3.413417 2.786670 1.398496 2.436664 2.395105 27 C 4.674701 4.091016 2.437006 1.398694 2.776228 28 C 5.175370 4.070896 2.435877 1.395452 1.403955 29 S 6.406044 7.159334 7.702819 9.235048 7.572895 30 S 7.249220 7.112976 5.421916 2.979386 5.148484 31 S 7.131148 6.399598 4.620395 1.779453 4.069632 32 S 9.003705 9.219859 8.202917 7.214454 7.400249 33 F 3.162782 3.035044 2.383751 3.665002 3.639847 34 F 5.463519 5.163570 3.664674 2.384461 4.132941 35 F 2.988498 4.307601 5.680345 8.214488 6.467238 36 F 4.960036 5.304670 4.008822 3.181208 3.895880 37 F 6.037993 6.527006 5.662639 5.333689 5.210925 38 F 7.427600 8.624225 8.029988 7.885824 7.965540 39 F 6.364820 7.879055 7.865595 8.662382 8.046326 40 F 10.172106 10.105072 8.676553 6.745727 7.800647 41 F 9.562257 9.342899 7.679275 5.188960 6.964404 42 F 6.293832 5.129549 3.661938 2.383627 2.379455 43 F 4.453714 2.983124 2.383468 3.662817 1.357094 44 F 3.040159 3.372091 2.964183 4.223096 2.971153 45 F 5.161932 5.601528 5.506834 6.458088 5.132838 46 F 5.132937 6.225348 7.345394 9.562165 7.716731 47 F 9.495297 9.960833 9.467165 9.343937 8.785704 48 F 8.693979 9.329281 9.335299 10.016169 8.866894 26 27 28 29 30 26 C 0.000000 27 C 1.401542 0.000000 28 C 2.774995 2.395021 0.000000 29 S 8.639725 9.352322 8.375212 0.000000 30 S 4.670829 3.420403 4.044153 10.301123 0.000000 31 S 4.092485 2.789411 2.752334 10.463538 2.081964 32 S 8.502503 8.049485 6.870543 7.249405 6.406042 33 F 1.357208 2.380012 4.132034 9.098387 5.469440 34 F 2.379460 1.356906 3.640084 10.379256 3.198706 35 F 6.365958 7.609439 7.694603 5.154718 9.917682 36 F 3.735271 3.320526 3.495648 7.400746 3.000548 37 F 5.938514 5.787626 5.033989 5.640794 5.138934 38 F 8.039163 7.969790 7.891505 6.259236 6.954974 39 F 8.120041 8.511906 8.438638 4.416225 8.553745 40 F 8.646030 7.751129 6.790641 9.917372 5.154684 41 F 7.294477 6.116421 5.714226 11.006967 3.025301 42 F 4.132195 3.642188 1.357451 8.551706 4.416312 43 F 3.641970 4.133078 2.379839 6.952998 6.259354 44 F 3.648512 4.217095 3.644653 5.138891 5.640248 45 F 6.338062 6.767599 5.652212 3.000449 7.400392 46 F 8.212723 9.271039 8.834205 3.025396 11.007311 47 F 10.059606 10.003831 8.718195 5.469366 9.097957 48 F 10.131440 10.448444 9.224762 3.198754 10.379141 31 32 33 34 35 31 S 0.000000 32 S 7.102945 0.000000 33 F 5.167097 9.495854 0.000000 34 F 3.041533 8.694174 2.726668 0.000000 35 F 9.888330 10.172374 6.105982 8.431700 0.000000 36 F 3.827133 5.162002 4.513035 3.830952 7.244257 37 F 5.855297 3.040336 6.764996 6.505919 7.369659 38 F 8.305298 4.454217 8.450407 8.322013 8.150566 39 F 9.566133 6.294385 8.313164 9.044082 6.153095 40 F 5.904397 2.988325 9.707157 8.104631 11.989305 41 F 3.874435 5.132848 8.285802 6.157912 11.904952 42 F 2.978351 6.365226 5.489334 4.766537 8.578705 43 F 5.127115 7.428465 4.765711 5.489898 6.317075 44 F 5.626274 6.038030 4.363696 5.267259 4.767596 45 F 7.539017 4.960104 7.070133 7.806550 5.487327 46 F 11.090880 9.562601 8.260623 10.209783 2.719760 47 F 9.679863 3.162387 10.921038 10.821243 9.706929 48 F 10.789595 5.463414 10.821588 11.393250 8.104644 36 37 38 39 40 36 F 0.000000 37 F 2.716962 0.000000 38 F 4.738042 3.177963 0.000000 39 F 5.770937 4.328677 2.721321 0.000000 40 F 5.487321 4.767606 6.318865 8.580074 0.000000 41 F 4.766239 5.487548 7.250327 9.402696 2.719790 42 F 4.125078 5.101937 8.165473 8.898985 6.153289 43 F 4.769960 5.436158 8.304231 8.164948 8.150981 44 F 2.915316 3.214758 5.435142 5.101371 7.369275 45 F 4.629222 2.915703 4.769218 4.124535 7.243785 46 F 8.078105 7.232680 7.692973 5.334453 11.904947 47 F 7.069787 4.363447 4.765722 5.489355 6.105419 48 F 7.806654 5.267486 5.489880 4.766524 8.431236 41 42 43 44 45 41 F 0.000000 42 F 5.334454 0.000000 43 F 7.693072 2.721264 0.000000 44 F 7.232099 4.328444 3.178506 0.000000 45 F 8.077522 5.769737 4.737400 2.717001 0.000000 46 F 12.430066 9.400798 7.248060 5.487543 4.766244 47 F 8.260071 8.311830 8.449607 6.764397 4.512495 48 F 10.209367 9.042292 8.320622 6.505645 3.830612 46 47 48 46 F 0.000000 47 F 8.285798 0.000000 48 F 6.158081 2.726620 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.00D-04 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 6 0 3.454721 3.085834 -0.493977 2 6 0 3.550644 1.259036 1.592720 3 6 0 2.603174 3.271432 0.599699 4 6 0 4.332995 1.994911 -0.547965 5 6 0 4.381569 1.058345 0.489705 6 6 0 2.673481 2.353783 1.648526 7 16 0 1.489846 4.655877 0.706135 8 16 0 5.483027 -0.338873 0.457773 9 6 0 3.390428 -2.162522 -0.611945 10 6 0 1.078343 -3.526435 0.331838 11 6 0 3.476970 -3.461924 -0.108989 12 6 0 2.131530 -1.555341 -0.640644 13 6 0 0.995559 -2.221480 -0.163098 14 6 0 2.334052 -4.137501 0.352600 15 6 0 -1.078418 3.526784 -0.331247 16 6 0 -3.390774 2.162614 0.611520 17 6 0 -2.334256 4.137636 -0.352785 18 6 0 -0.995668 2.221962 0.163955 19 6 0 -2.131799 1.555695 0.641031 20 6 0 -3.477276 3.461943 0.108282 21 16 0 -0.335923 -4.375320 1.004356 22 16 0 -1.489811 -4.656400 -0.704883 23 6 0 -2.602982 -3.271759 -0.599325 24 6 0 -4.381256 -1.058521 -0.490313 25 6 0 -2.672762 -2.354236 -1.648253 26 6 0 -3.454972 -3.085943 0.494008 27 6 0 -4.333186 -1.994982 0.547509 28 6 0 -3.549887 -1.259393 -1.592929 29 16 0 4.818367 -1.315912 -1.256335 30 16 0 -4.818972 1.315947 1.255267 31 16 0 -5.482713 0.338716 -0.459096 32 16 0 0.335912 4.375960 -1.003242 33 9 0 -3.428509 -3.966857 1.526143 34 9 0 -5.137457 -1.844729 1.629992 35 9 0 2.465760 -5.400602 0.829732 36 9 0 -2.000150 0.295566 1.127360 37 9 0 0.201587 1.583551 0.191771 38 9 0 1.872648 2.502153 2.734048 39 9 0 3.572063 0.379421 2.626398 40 9 0 -2.465904 5.400639 -0.830190 41 9 0 -4.677125 4.092448 0.062219 42 9 0 -3.570768 -0.379906 -2.626727 43 9 0 -1.871470 -2.502706 -2.733422 44 9 0 -0.201606 -1.582876 -0.190124 45 9 0 1.999900 -0.295073 -1.126621 46 9 0 4.676712 -4.092686 -0.063656 47 9 0 3.427843 3.966860 -1.526011 48 9 0 5.136797 1.844845 -1.630819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573763 0.0470907 0.0294885 Leave Link 202 at Mon Sep 24 19:08:59 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9050.3716349149 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:08:59 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:08:59 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:08:59 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000031 -0.000010 0.000138 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Sep 24 19:09:00 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76971326142 DIIS: error= 7.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76971326142 IErMin= 1 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.83D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -5611.76971887761 Delta-E= -0.000005616197 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971887761 IErMin= 2 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D+00 0.145D+01 Coeff: -0.453D+00 0.145D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.32D-04 DE=-5.62D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.50D+00 E= -5611.76971972258 Delta-E= -0.000000844962 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971972258 IErMin= 3 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D+00-0.410D+00 0.130D+01 Coeff: 0.109D+00-0.410D+00 0.130D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=2.50D-05 DE=-8.45D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.55D+00 1.50D+00 E= -5611.76971974756 Delta-E= -0.000000024980 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971974756 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-01-0.126D+00 0.298D-01 0.106D+01 Coeff: 0.385D-01-0.126D+00 0.298D-01 0.106D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=7.83D-06 DE=-2.50D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.56D+00 1.68D+00 1.12D+00 E= -5611.76971975018 Delta-E= -0.000000002625 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971975018 IErMin= 5 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.420D-01-0.177D+00 0.121D+00 0.103D+01 Coeff: -0.105D-01 0.420D-01-0.177D+00 0.121D+00 0.103D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=3.29D-06 DE=-2.62D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.56D+00 1.73D+00 1.33D+00 1.21D+00 E= -5611.76971975055 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76971975055 IErMin= 6 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-12 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.122D-01-0.990D-02-0.812D-01 0.275D-01 0.106D+01 Coeff: -0.363D-02 0.122D-01-0.990D-02-0.812D-01 0.275D-01 0.106D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=1.18D-06 DE=-3.73D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.56D+00 1.74D+00 1.37D+00 1.38D+00 CP: 1.11D+00 E= -5611.76971975053 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5611.76971975055 IErMin= 7 ErrMin= 5.29D-08 ErrMax= 5.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 9.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-03-0.376D-02 0.225D-01-0.286D-01-0.139D+00 0.165D+00 Coeff-Com: 0.983D+00 Coeff: 0.849D-03-0.376D-02 0.225D-01-0.286D-01-0.139D+00 0.165D+00 Coeff: 0.983D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=4.45D-07 DE= 2.36D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 5.81D-09 CP: 1.00D+00 1.56D+00 1.74D+00 1.38D+00 1.43D+00 CP: 1.30D+00 1.25D+00 E= -5611.76971975061 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5611.76971975061 IErMin= 8 ErrMin= 1.95D-08 ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.291D-03-0.453D-02 0.153D-01 0.298D-01-0.142D+00 Coeff-Com: -0.239D+00 0.134D+01 Coeff: 0.147D-03-0.291D-03-0.453D-02 0.153D-01 0.298D-01-0.142D+00 Coeff: -0.239D+00 0.134D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=1.83D-07 DE=-8.19D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971975 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0118 KE= 5.546206851701D+03 PE=-3.142584592466D+04 EE= 1.121749771830D+04 Leave Link 502 at Mon Sep 24 19:09:36 2018, MaxMem= 262144000 cpu: 35.9 elap: 36.6 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:09:37 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:09:37 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:10:06 2018, MaxMem= 262144000 cpu: 29.3 elap: 29.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole = 6.27112862D-05 7.72792638D-05-6.96002467D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027297 -0.000008362 -0.000004898 2 6 0.000015092 -0.000002161 -0.000013135 3 6 0.000001062 0.000018983 -0.000004528 4 6 -0.000031908 0.000006447 -0.000002347 5 6 0.000008342 -0.000004519 0.000010896 6 6 -0.000016817 -0.000010764 0.000007532 7 16 0.000000032 0.000000850 -0.000001091 8 16 -0.000005749 0.000003833 0.000004445 9 6 -0.000031637 -0.000006148 0.000015634 10 6 -0.000009674 -0.000000728 -0.000009056 11 6 0.000011278 0.000012387 0.000006871 12 6 0.000001373 0.000009103 -0.000005940 13 6 0.000009391 -0.000002804 0.000006051 14 6 0.000013863 -0.000009222 -0.000011452 15 6 -0.000017679 -0.000008413 0.000017998 16 6 0.000012684 0.000003901 -0.000012694 17 6 -0.000001493 0.000009489 0.000001426 18 6 0.000004085 0.000011517 0.000003057 19 6 0.000005030 -0.000008768 -0.000005181 20 6 -0.000001065 -0.000006437 0.000003376 21 16 -0.000001003 -0.000002030 0.000004356 22 16 -0.000006317 -0.000002126 -0.000012087 23 6 0.000001656 0.000002338 0.000016963 24 6 -0.000007909 0.000009873 -0.000004498 25 6 0.000002194 0.000003036 -0.000011691 26 6 -0.000019950 -0.000000795 -0.000002069 27 6 0.000020202 -0.000009646 0.000002446 28 6 -0.000001977 -0.000003232 0.000005162 29 16 0.000014575 0.000004018 -0.000005829 30 16 -0.000006521 -0.000006929 0.000003710 31 16 0.000004234 0.000001554 -0.000007565 32 16 0.000012547 0.000001529 -0.000006469 33 9 0.000000084 0.000005908 0.000001459 34 9 -0.000000012 0.000004991 0.000000686 35 9 -0.000002548 -0.000001524 0.000000076 36 9 -0.000000974 -0.000001362 0.000001275 37 9 -0.000003447 -0.000004057 0.000004570 38 9 0.000006622 0.000001956 -0.000001103 39 9 -0.000005527 0.000001510 0.000002412 40 9 0.000000035 -0.000000635 -0.000000873 41 9 0.000001133 0.000000109 0.000000086 42 9 0.000004428 -0.000000154 -0.000000835 43 9 -0.000002127 -0.000002009 0.000003150 44 9 -0.000000826 0.000002435 -0.000000510 45 9 0.000001071 -0.000001710 0.000002280 46 9 -0.000002079 -0.000001991 -0.000002173 47 9 -0.000001628 -0.000003195 0.000002186 48 9 0.000000558 -0.000006042 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031908 RMS 0.000008389 Leave Link 716 at Mon Sep 24 19:10:06 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024200 RMS 0.000005293 Search for a local minimum. Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52927D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -8.89D-08 DEPred=-7.99D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.01D-03 DXMaxT set to 5.50D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00206 0.00550 0.00602 0.00830 0.00944 Eigenvalues --- 0.01453 0.01594 0.01729 0.01795 0.01836 Eigenvalues --- 0.01842 0.01851 0.01895 0.01918 0.01946 Eigenvalues --- 0.01983 0.02010 0.02050 0.02055 0.02065 Eigenvalues --- 0.02069 0.02074 0.02078 0.02080 0.02081 Eigenvalues --- 0.02085 0.02090 0.02091 0.02098 0.02103 Eigenvalues --- 0.02105 0.02111 0.02118 0.02127 0.02160 Eigenvalues --- 0.02217 0.02708 0.02822 0.02977 0.03221 Eigenvalues --- 0.03520 0.03614 0.07243 0.08975 0.13144 Eigenvalues --- 0.14634 0.15365 0.17966 0.21923 0.22484 Eigenvalues --- 0.24291 0.24831 0.24896 0.24982 0.24990 Eigenvalues --- 0.24992 0.24994 0.24995 0.24995 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 0.25003 0.25032 0.25055 0.25087 Eigenvalues --- 0.25127 0.25331 0.25545 0.25653 0.25943 Eigenvalues --- 0.26339 0.26866 0.28036 0.28140 0.28527 Eigenvalues --- 0.28616 0.28676 0.28831 0.28942 0.29257 Eigenvalues --- 0.31142 0.32214 0.36812 0.40732 0.41148 Eigenvalues --- 0.41491 0.41636 0.41679 0.41770 0.41944 Eigenvalues --- 0.42196 0.44841 0.44925 0.44965 0.44984 Eigenvalues --- 0.45095 0.45137 0.45246 0.45304 0.45367 Eigenvalues --- 0.45555 0.45602 0.46240 0.46436 0.46593 Eigenvalues --- 0.50196 0.51905 0.58724 0.59037 0.59075 Eigenvalues --- 0.59154 0.59173 0.59315 0.59425 0.59474 Eigenvalues --- 0.59511 0.59540 0.59556 0.59640 0.59701 Eigenvalues --- 0.59818 0.60548 0.63165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.78871204D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.89D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1486082986D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.04D-08 Info= 0 Equed=N FErr= 3.21D-13 BErr= 6.36D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.49D-08 Info= 0 Equed=N FErr= 1.99D-13 BErr= 1.33D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.53D-08 Info= 0 Equed=N FErr= 6.97D-14 BErr= 7.53D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.48D-08 Info= 0 Equed=N FErr= 8.30D-14 BErr= 5.04D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.72D-08 Info= 0 Equed=N FErr= 7.20D-14 BErr= 7.53D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.05D-07 Info= 0 Equed=N FErr= 5.71D-14 BErr= 9.51D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40808 -0.19020 -0.25549 0.03159 0.00602 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073104 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 4.04D-03 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64272 0.00001 0.00007 -0.00001 0.00006 2.64278 R2 2.64858 -0.00002 -0.00008 -0.00000 -0.00008 2.64850 R3 2.56476 0.00000 0.00001 0.00000 0.00001 2.56477 R4 2.63707 -0.00001 -0.00008 0.00001 -0.00006 2.63701 R5 2.65303 0.00000 0.00009 -0.00003 0.00007 2.65310 R6 2.56521 -0.00000 0.00000 -0.00000 -0.00000 2.56521 R7 2.63687 -0.00001 -0.00007 0.00000 -0.00007 2.63680 R8 3.36324 -0.00000 0.00000 -0.00001 -0.00001 3.36323 R9 2.64310 0.00001 0.00008 -0.00001 0.00007 2.64317 R10 2.56418 0.00001 0.00001 0.00001 0.00002 2.56419 R11 3.36268 -0.00001 -0.00000 -0.00001 -0.00001 3.36267 R12 2.56454 -0.00000 0.00001 -0.00001 0.00001 2.56454 R13 3.93312 0.00000 0.00002 -0.00001 0.00000 3.93313 R14 3.93433 -0.00000 -0.00002 0.00001 -0.00001 3.93432 R15 2.63812 0.00001 0.00005 -0.00000 0.00005 2.63817 R16 2.64178 -0.00001 -0.00006 0.00001 -0.00005 2.64172 R17 3.36509 0.00000 0.00001 0.00001 0.00002 3.36511 R18 2.64205 -0.00001 -0.00005 0.00000 -0.00005 2.64200 R19 2.63929 0.00001 0.00004 -0.00000 0.00004 2.63933 R20 3.36617 0.00000 0.00001 -0.00001 0.00000 3.36617 R21 2.65621 -0.00001 -0.00005 0.00000 -0.00005 2.65616 R22 2.56286 -0.00000 0.00001 -0.00000 0.00001 2.56286 R23 2.64712 -0.00000 0.00007 -0.00003 0.00004 2.64716 R24 2.56458 -0.00000 0.00000 -0.00000 0.00000 2.56459 R25 2.56457 0.00000 -0.00000 0.00001 0.00000 2.56457 R26 2.56365 -0.00000 0.00002 -0.00001 0.00001 2.56365 R27 2.63936 -0.00000 -0.00000 -0.00001 -0.00001 2.63934 R28 2.64199 0.00000 -0.00000 0.00001 0.00000 2.64199 R29 3.36616 0.00001 0.00001 0.00000 0.00001 3.36617 R30 2.64173 -0.00001 0.00000 -0.00001 -0.00001 2.64172 R31 2.63817 0.00000 -0.00000 0.00001 0.00000 2.63817 R32 3.36510 -0.00000 0.00002 -0.00001 0.00000 3.36510 R33 2.65615 -0.00001 0.00001 -0.00001 0.00000 2.65616 R34 2.56364 0.00000 0.00000 -0.00000 0.00000 2.56365 R35 2.64717 -0.00001 0.00001 -0.00003 -0.00001 2.64716 R36 2.56458 -0.00001 0.00000 -0.00000 -0.00000 2.56458 R37 2.56458 -0.00000 0.00001 -0.00000 0.00000 2.56459 R38 2.56286 -0.00000 0.00001 -0.00000 0.00000 2.56286 R39 3.93316 -0.00000 0.00003 -0.00004 -0.00001 3.93315 R40 3.36325 -0.00000 0.00000 -0.00001 -0.00000 3.36324 R41 2.63681 -0.00000 0.00000 -0.00001 -0.00000 2.63680 R42 2.64277 0.00000 -0.00000 0.00001 0.00000 2.64278 R43 2.64315 0.00000 -0.00001 0.00001 0.00000 2.64315 R44 2.63702 -0.00000 0.00000 -0.00001 -0.00000 2.63702 R45 3.36268 -0.00001 0.00000 -0.00002 -0.00001 3.36266 R46 2.65309 -0.00001 0.00000 -0.00001 -0.00001 2.65308 R47 2.56454 -0.00000 0.00001 -0.00001 0.00001 2.56454 R48 2.64853 -0.00001 0.00001 -0.00002 -0.00001 2.64852 R49 2.56475 0.00000 0.00000 0.00001 0.00001 2.56476 R50 2.56418 0.00000 -0.00001 0.00001 0.00001 2.56419 R51 2.56521 -0.00000 0.00001 -0.00001 0.00000 2.56521 R52 3.93434 -0.00001 0.00002 -0.00003 -0.00001 3.93433 A1 2.11180 0.00000 0.00000 0.00001 0.00001 2.11180 A2 2.09032 -0.00000 -0.00002 0.00000 -0.00002 2.09030 A3 2.08104 -0.00000 0.00002 -0.00001 0.00002 2.08105 A4 2.11249 0.00000 -0.00001 0.00002 0.00000 2.11250 A5 2.09360 0.00001 0.00004 0.00001 0.00004 2.09364 A6 2.07702 -0.00001 -0.00003 -0.00002 -0.00005 2.07697 A7 2.05994 0.00000 -0.00001 0.00000 -0.00001 2.05993 A8 2.13048 -0.00000 0.00005 -0.00003 0.00002 2.13050 A9 2.09224 0.00000 -0.00003 0.00003 -0.00001 2.09223 A10 2.11108 0.00000 0.00001 -0.00000 0.00001 2.11109 A11 2.08063 -0.00000 0.00003 -0.00002 0.00001 2.08063 A12 2.09143 0.00000 -0.00004 0.00002 -0.00002 2.09142 A13 2.05945 -0.00000 -0.00000 -0.00001 -0.00001 2.05943 A14 2.08941 -0.00001 -0.00003 -0.00003 -0.00006 2.08935 A15 2.13407 0.00001 0.00004 0.00004 0.00008 2.13415 A16 2.11112 -0.00000 0.00002 -0.00001 0.00001 2.11113 A17 2.07801 -0.00001 -0.00003 -0.00002 -0.00005 2.07796 A18 2.09393 0.00001 0.00002 0.00003 0.00004 2.09398 A19 1.76510 0.00000 -0.00002 -0.00001 -0.00003 1.76507 A20 1.75753 -0.00001 0.00011 -0.00002 0.00008 1.75761 A21 2.05724 0.00001 -0.00002 0.00003 0.00001 2.05725 A22 2.12138 -0.00002 -0.00005 -0.00007 -0.00012 2.12126 A23 2.10388 0.00002 0.00006 0.00004 0.00011 2.10398 A24 2.05654 0.00001 -0.00002 0.00003 0.00001 2.05655 A25 2.13110 -0.00001 -0.00001 -0.00003 -0.00004 2.13106 A26 2.09407 0.00000 0.00002 0.00001 0.00003 2.09410 A27 2.11212 -0.00000 0.00001 -0.00000 0.00000 2.11212 A28 2.09414 -0.00000 -0.00001 -0.00002 -0.00003 2.09412 A29 2.07692 0.00000 0.00000 0.00002 0.00002 2.07694 A30 2.11383 -0.00001 0.00001 -0.00002 -0.00001 2.11381 A31 2.09212 0.00000 0.00003 0.00000 0.00003 2.09215 A32 2.07719 0.00000 -0.00004 0.00002 -0.00002 2.07717 A33 2.11358 0.00000 0.00000 0.00000 0.00000 2.11359 A34 2.09265 -0.00000 0.00004 -0.00002 0.00001 2.09267 A35 2.07694 -0.00000 -0.00004 0.00002 -0.00002 2.07693 A36 2.11284 -0.00001 0.00001 -0.00003 -0.00002 2.11283 A37 2.09425 0.00000 -0.00003 0.00002 -0.00001 2.09424 A38 2.07608 0.00000 0.00002 0.00001 0.00003 2.07611 A39 2.05654 0.00000 -0.00001 0.00003 0.00002 2.05656 A40 2.09394 0.00001 0.00008 0.00004 0.00012 2.09406 A41 2.13122 -0.00001 -0.00006 -0.00007 -0.00013 2.13109 A42 2.05724 0.00001 -0.00002 0.00003 0.00002 2.05725 A43 2.10394 0.00001 0.00000 0.00003 0.00003 2.10398 A44 2.12132 -0.00001 0.00001 -0.00006 -0.00005 2.12127 A45 2.11284 -0.00001 0.00002 -0.00003 -0.00002 2.11283 A46 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A47 2.07610 0.00000 -0.00002 0.00003 0.00001 2.07610 A48 2.11358 0.00000 -0.00000 0.00001 0.00000 2.11359 A49 2.09268 -0.00000 0.00001 -0.00002 -0.00001 2.09267 A50 2.07691 -0.00000 -0.00000 0.00001 0.00001 2.07692 A51 2.11383 -0.00001 0.00002 -0.00003 -0.00002 2.11381 A52 2.09215 0.00000 0.00000 0.00000 0.00001 2.09215 A53 2.07716 0.00000 -0.00002 0.00003 0.00001 2.07717 A54 2.11212 -0.00000 -0.00000 -0.00000 -0.00000 2.11212 A55 2.09411 -0.00000 0.00002 -0.00001 0.00001 2.09411 A56 2.07695 0.00000 -0.00002 0.00001 -0.00000 2.07695 A57 1.76652 -0.00001 0.00000 -0.00004 -0.00004 1.76648 A58 1.76500 0.00002 -0.00000 0.00006 0.00005 1.76505 A59 2.09240 -0.00002 -0.00002 -0.00006 -0.00008 2.09232 A60 2.13032 0.00002 0.00001 0.00007 0.00008 2.13040 A61 2.05994 0.00000 0.00001 -0.00000 0.00000 2.05994 A62 2.05945 -0.00000 0.00001 -0.00001 -0.00000 2.05944 A63 2.13409 0.00001 -0.00001 0.00004 0.00003 2.13412 A64 2.08940 -0.00001 0.00001 -0.00003 -0.00002 2.08937 A65 2.11111 -0.00000 -0.00000 0.00001 0.00000 2.11111 A66 2.09398 0.00000 -0.00002 0.00002 0.00000 2.09399 A67 2.07797 -0.00000 0.00002 -0.00002 -0.00000 2.07797 A68 2.11181 -0.00000 -0.00000 -0.00000 -0.00001 2.11181 A69 2.09027 0.00000 0.00000 0.00001 0.00002 2.09028 A70 2.08107 -0.00000 0.00000 -0.00001 -0.00001 2.08106 A71 2.11107 0.00000 -0.00000 0.00001 0.00001 2.11107 A72 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A73 2.08065 -0.00000 0.00000 -0.00001 -0.00001 2.08064 A74 2.11250 -0.00000 -0.00000 0.00000 0.00000 2.11250 A75 2.09362 0.00001 -0.00002 0.00002 0.00001 2.09363 A76 2.07698 -0.00000 0.00002 -0.00003 -0.00001 2.07698 A77 1.75298 -0.00000 0.00003 -0.00000 0.00003 1.75301 A78 1.75299 -0.00000 0.00002 -0.00001 0.00001 1.75299 A79 1.75755 -0.00001 0.00003 -0.00001 0.00003 1.75758 A80 1.76653 0.00001 -0.00005 -0.00000 -0.00005 1.76648 D1 0.02285 -0.00000 0.00006 -0.00013 -0.00007 0.02278 D2 3.12954 0.00000 0.00007 -0.00009 -0.00002 3.12953 D3 -3.12710 -0.00000 0.00002 -0.00006 -0.00004 -3.12714 D4 -0.02040 0.00000 0.00003 -0.00001 0.00001 -0.02039 D5 0.00212 0.00000 -0.00003 0.00010 0.00007 0.00219 D6 3.13370 -0.00000 -0.00001 0.00007 0.00006 3.13376 D7 -3.13116 0.00000 0.00002 0.00003 0.00005 -3.13112 D8 0.00042 0.00000 0.00003 0.00000 0.00003 0.00045 D9 0.02092 0.00000 0.00001 0.00003 0.00003 0.02095 D10 3.13881 0.00000 -0.00000 -0.00007 -0.00008 3.13873 D11 -3.13400 0.00000 -0.00000 0.00003 0.00003 -3.13398 D12 -0.01611 -0.00000 -0.00001 -0.00007 -0.00008 -0.01620 D13 0.00411 -0.00000 0.00003 -0.00007 -0.00004 0.00407 D14 3.12902 -0.00000 -0.00001 0.00001 -0.00000 3.12902 D15 -3.12428 0.00000 0.00004 -0.00007 -0.00003 -3.12431 D16 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00064 D17 -0.02591 0.00000 -0.00006 0.00012 0.00005 -0.02585 D18 3.13251 0.00000 -0.00002 0.00004 0.00002 3.13253 D19 -3.13339 -0.00000 -0.00007 0.00007 -0.00000 -3.13339 D20 0.02503 -0.00000 -0.00003 -0.00001 -0.00003 0.02499 D21 1.03420 -0.00000 -0.00023 0.00005 -0.00017 1.03403 D22 -2.14292 0.00000 -0.00022 0.00010 -0.00012 -2.14304 D23 -0.02397 -0.00000 -0.00001 -0.00004 -0.00005 -0.02402 D24 -3.14121 -0.00000 0.00000 0.00006 0.00006 -3.14115 D25 3.12770 0.00000 -0.00003 -0.00002 -0.00004 3.12766 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0.02398 D99 -3.12769 -0.00000 -0.00003 -0.00002 -0.00004 -3.12773 D100 3.14113 0.00000 0.00003 -0.00002 0.00001 3.14114 D101 -0.01052 -0.00000 0.00002 -0.00007 -0.00005 -0.01057 D102 -0.02090 -0.00000 -0.00001 -0.00001 -0.00002 -0.02092 D103 3.13402 -0.00000 0.00006 -0.00008 -0.00002 3.13400 D104 -3.13871 -0.00000 -0.00005 0.00004 -0.00001 -3.13873 D105 0.01621 -0.00000 0.00002 -0.00003 -0.00002 0.01619 D106 1.05908 -0.00000 0.00013 -0.00013 0.00000 1.05908 D107 -2.10734 -0.00000 0.00017 -0.00018 -0.00001 -2.10735 D108 -0.00410 0.00000 -0.00003 0.00005 0.00003 -0.00408 D109 3.12429 0.00000 -0.00009 0.00012 0.00003 3.12431 D110 -3.12899 -0.00000 0.00008 -0.00014 -0.00006 -3.12905 D111 -0.00060 -0.00000 0.00002 -0.00007 -0.00006 -0.00066 D112 -0.00215 -0.00000 0.00006 -0.00009 -0.00003 -0.00218 D113 -3.13375 0.00000 0.00008 -0.00004 0.00004 -3.13371 D114 3.13112 -0.00000 0.00001 -0.00004 -0.00003 3.13109 D115 -0.00047 0.00000 0.00002 0.00001 0.00003 -0.00044 D116 1.40121 -0.00000 0.00007 0.00002 0.00009 1.40131 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004038 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-2.845001D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:10:06 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289476 -0.541930 -4.443349 2 6 0 0.380390 1.566184 -3.759207 3 6 0 -1.834506 0.552404 -3.764249 4 6 0 0.074008 -0.585840 -4.764697 5 6 0 0.930194 0.462825 -4.413104 6 6 0 -0.986158 1.611871 -3.440529 7 16 0 -3.564707 0.646077 -3.357889 8 16 0 2.666094 0.444030 -4.803906 9 6 0 3.419005 -0.597612 -2.121133 10 6 0 3.643993 0.369315 0.545523 11 6 0 4.624256 -0.080378 -1.642785 12 6 0 2.328497 -0.628856 -1.247031 13 6 0 2.435331 -0.139952 0.061343 14 6 0 4.736756 0.392635 -0.323975 15 6 0 -3.644028 -0.369217 -0.545490 16 6 0 -3.418939 0.597677 2.121170 17 6 0 -4.736725 -0.392672 0.324095 18 6 0 -2.435389 0.140175 -0.061396 19 6 0 -2.328506 0.629062 1.246983 20 6 0 -4.624173 0.080320 1.642905 21 16 0 3.793906 1.056089 2.182258 22 16 0 3.564714 -0.646052 3.357900 23 6 0 1.834493 -0.552526 3.764226 24 6 0 -0.930193 -0.462915 4.413091 25 6 0 0.986058 -1.611809 3.440125 26 6 0 1.289555 0.541632 4.443681 27 6 0 -0.073935 0.585565 4.765032 28 6 0 -0.380483 -1.566099 3.758807 29 16 0 3.276952 -1.256340 -3.769442 30 16 0 -3.276817 1.256388 3.769478 31 16 0 -2.666089 -0.444061 4.803905 32 16 0 -3.794055 -1.056003 -2.182209 33 9 0 2.086411 1.583886 4.791180 34 9 0 -0.566115 1.669139 5.416823 35 9 0 5.928937 0.883451 0.098208 36 9 0 -1.139026 1.128926 1.667758 37 9 0 -1.343182 0.170450 -0.866336 38 9 0 -1.475564 2.698319 -2.791046 39 9 0 1.173436 2.610292 -3.407660 40 9 0 -5.928885 -0.883605 -0.098004 41 9 0 -5.710228 0.031891 2.453732 42 9 0 -1.173633 -2.610007 3.406895 43 9 0 1.475375 -2.698085 2.790291 44 9 0 1.343056 -0.170068 0.866192 45 9 0 1.138989 -1.128571 -1.667900 46 9 0 5.710382 -0.032080 -2.453526 47 9 0 -2.086235 -1.584363 -4.790547 48 9 0 0.566263 -1.669561 -5.416192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775004 0.000000 3 C 1.398500 2.435886 0.000000 4 C 1.401528 2.395012 2.436990 0.000000 5 C 2.436675 1.395445 2.841233 1.398703 0.000000 6 C 2.395101 1.403958 1.395335 2.776203 2.436928 7 S 2.786801 4.070804 1.779746 4.091084 4.620736 8 S 4.092512 2.752284 4.620393 2.789459 1.779446 9 C 5.250293 4.074122 5.623321 4.263517 3.545679 10 C 7.075191 5.533019 6.972920 6.469587 5.653445 11 C 6.559604 5.020040 6.827637 5.541352 4.649283 12 C 4.828430 3.863204 5.006232 4.178343 3.629193 13 C 5.859012 4.661575 5.774601 5.391227 4.759144 14 C 7.359220 5.670622 7.419063 6.512960 5.587112 15 C 4.557088 5.501790 3.805807 5.627826 6.047665 16 C 6.994729 7.067655 6.095132 7.811309 7.850471 17 C 5.885094 6.833399 5.102019 7.005446 7.435517 18 C 4.580382 4.861678 3.773872 5.380075 5.510773 19 C 5.901753 5.768731 5.036106 6.586984 6.533250 20 C 6.967774 7.512407 6.102656 7.973332 8.226332 21 S 8.502535 6.871193 8.203272 8.049457 7.214681 22 S 9.188770 8.104759 9.017366 8.841111 8.280025 23 C 8.782003 7.950182 8.447506 8.708785 8.289597 24 C 8.864077 8.521815 8.289604 9.233381 9.067511 25 C 8.274773 7.892836 8.033829 8.318868 8.122835 26 C 9.316910 8.316470 8.782368 9.356441 8.864424 27 C 9.356445 8.592478 8.709153 9.602594 9.233717 28 C 8.315681 8.179893 7.949755 8.591716 8.521416 29 S 4.670845 4.044356 5.422046 3.420373 2.979446 30 S 8.639097 8.375693 7.702784 9.351682 9.234898 31 S 9.349671 9.308545 8.665894 9.954214 9.935238 32 S 3.413201 5.175788 2.988253 4.674635 5.440796 33 F 10.059435 8.718941 9.467466 10.003612 9.344114 34 F 10.130897 9.225292 9.335309 10.447873 10.016068 35 F 8.646556 6.792064 8.677511 7.751571 6.746576 36 F 6.337194 5.652589 5.506611 6.766709 6.457728 37 F 3.647655 3.645199 2.963981 4.216351 4.222947 38 F 3.641970 2.379839 2.383466 4.133058 3.662810 39 F 4.132202 1.357450 3.661936 3.642190 2.383632 40 F 6.365759 7.694987 5.680441 7.609298 8.214617 41 F 8.212311 8.834608 7.345436 9.270636 9.562131 42 F 8.118910 8.438517 7.865297 8.510510 8.661453 43 F 8.038591 7.891698 8.030130 7.968893 7.885270 44 F 5.937990 5.033449 5.662141 5.787077 5.333102 45 F 3.734261 3.494387 4.007746 3.319472 3.179981 46 F 7.295022 5.715598 7.680166 6.116933 5.189901 47 F 1.357217 4.132051 2.383784 2.379992 3.665008 48 F 2.379441 3.640081 3.664660 1.356913 2.384471 6 7 8 9 10 6 C 0.000000 7 S 2.754723 0.000000 8 S 4.069594 6.399584 0.000000 9 C 5.101772 7.200594 2.974755 0.000000 10 C 6.234650 8.202352 5.438590 2.845457 0.000000 11 C 6.129627 8.398120 3.755275 1.396058 2.439637 12 C 4.562809 6.388351 3.730472 1.397940 2.437237 13 C 5.199863 6.950499 4.905603 2.437267 1.398087 14 C 6.629569 8.842124 4.935592 2.438613 1.396676 15 C 4.401163 2.991104 7.655921 7.240252 7.406146 16 C 6.154633 5.481211 9.219974 8.135313 7.240153 17 C 5.679555 4.001204 9.044236 8.516870 8.418200 18 C 3.960391 3.521102 6.972005 6.249861 6.113897 19 C 4.973991 4.767948 7.848155 6.773685 6.019157 20 C 6.436000 5.143003 9.738667 8.906193 8.345677 21 S 7.400922 9.220115 7.103033 4.625414 1.781301 22 S 8.486890 9.879274 8.283169 5.481184 2.991107 23 C 8.034250 9.017346 8.665886 6.095093 3.805802 24 C 8.123251 8.280015 9.935234 7.850462 6.047633 25 C 7.850169 8.486489 8.661008 6.154301 4.400931 26 C 8.275570 9.189084 9.349987 6.994942 4.557270 27 C 8.319657 8.841436 9.954515 7.811518 5.627967 28 C 7.892830 8.104342 9.308185 7.067373 5.501584 29 S 5.148682 7.113147 2.081951 1.780737 4.625625 30 S 7.573485 7.159240 10.463318 9.108821 7.686246 31 S 8.661392 8.283163 11.024106 9.219983 7.655882 32 S 4.072494 2.081322 7.131404 7.227869 8.049635 33 F 8.786495 9.961021 9.679927 7.369858 4.682611 34 F 8.867492 9.329190 10.789411 8.822705 6.568418 35 F 7.802038 10.105949 5.905079 3.663165 2.384406 36 F 5.133342 5.601267 7.538598 6.173514 4.971287 37 F 2.971805 3.371828 5.626153 4.984261 5.186985 38 F 1.357098 2.982872 5.127061 5.938749 6.539634 39 F 2.379448 5.129387 2.978292 4.121696 5.172358 40 F 6.467644 4.307681 9.888468 9.568588 9.675946 41 F 7.717220 6.225385 11.090804 10.230765 9.552831 42 F 8.046528 7.879189 9.564931 7.463320 6.346127 43 F 7.966052 8.624729 8.304368 5.684344 4.376166 44 F 5.210412 6.526491 5.854704 3.662849 2.384968 45 F 3.894674 5.303790 3.826181 2.384494 3.663052 46 F 6.965658 9.343717 3.875391 2.383426 3.664066 47 F 3.639866 3.035334 5.167125 6.197347 8.070069 48 F 4.132923 5.163691 3.041620 4.488277 7.012239 11 12 13 14 15 11 C 0.000000 12 C 2.393315 0.000000 13 C 2.774706 1.400815 0.000000 14 C 1.405580 2.774020 2.393466 0.000000 15 C 8.345777 6.019188 6.113871 8.418256 0.000000 16 C 8.906183 6.773638 6.249756 8.516815 2.845457 17 C 9.570481 7.241656 7.181315 9.528040 1.396680 18 C 7.237956 4.969079 4.880312 7.181389 1.398083 19 C 7.562735 5.430482 4.969030 7.241666 2.437236 20 C 9.816058 7.562689 7.237848 9.570431 2.439639 21 S 4.075781 4.092247 2.788283 2.758685 8.049532 22 S 5.142904 4.768010 3.521212 4.001095 8.202381 23 C 6.102579 5.036126 3.773932 5.101946 6.972908 24 C 8.226291 6.533267 5.510786 7.435461 5.653424 25 C 6.435662 4.973708 3.960167 5.679260 6.234329 26 C 6.967940 5.902004 4.580638 5.885231 7.075431 27 C 7.973493 6.587215 5.380286 7.005567 6.469839 28 C 7.512121 5.768484 4.861475 6.833146 5.532650 29 S 2.778631 2.766923 4.077936 4.089180 7.686405 30 S 9.669874 7.754937 6.951881 9.039899 4.625622 31 S 9.738645 7.848176 6.972006 9.044188 5.438565 32 S 8.491807 6.208273 6.684155 8.850216 1.781301 33 F 7.113813 6.435435 5.046258 5.882875 8.070476 34 F 8.935257 7.620139 6.400208 7.918755 7.012676 35 F 2.379541 4.130364 3.640604 1.356626 9.676010 36 F 6.755555 4.858962 4.119059 6.247715 3.663050 37 F 6.022964 3.776909 3.903088 6.108123 2.384969 38 F 6.800548 5.284407 5.611328 7.070752 4.376590 39 F 4.718330 4.061350 4.603281 5.208105 6.346452 40 F 10.695808 8.340834 8.398721 10.744103 2.384410 41 F 11.117356 8.874307 8.491359 10.815973 3.664069 42 F 8.094060 6.152146 5.506225 7.607099 5.171589 43 F 6.034899 4.616221 3.861699 5.466975 6.539063 44 F 4.131498 2.376403 1.357112 3.640101 5.186860 45 F 3.639564 1.357120 2.376584 4.130875 4.971285 46 F 1.356209 3.639906 4.130637 2.379772 9.552971 47 F 7.563138 5.741024 6.787614 8.391185 4.682287 48 F 5.764669 4.644399 5.986360 6.897561 6.568195 16 17 18 19 20 16 C 0.000000 17 C 2.438613 0.000000 18 C 2.437268 2.393466 0.000000 19 C 1.397938 2.774020 1.400818 0.000000 20 C 1.396061 1.405577 2.774707 2.393315 0.000000 21 S 7.227655 8.850047 6.684085 6.208141 8.491588 22 S 7.200539 8.842062 6.950610 6.388421 8.398017 23 C 5.623268 7.418959 5.774696 5.006318 6.827507 24 C 3.545646 5.586994 4.759240 3.629315 4.649142 25 C 5.101516 6.629191 5.199654 4.562642 6.129273 26 C 5.250439 7.359346 5.859360 4.828756 6.559675 27 C 4.263707 6.513100 5.391590 4.178713 5.541445 28 C 4.073818 5.670187 4.661326 3.863001 5.019625 29 S 9.108877 9.040021 6.952028 7.755025 9.669949 30 S 1.780735 4.089180 4.077932 2.766913 2.778636 31 S 2.974737 4.935470 4.905681 3.730582 3.755128 32 S 4.625413 2.758658 2.788308 4.092266 4.075760 33 F 6.197615 8.391473 6.788112 5.741472 7.563351 34 F 4.488648 6.897893 5.986886 4.644927 5.764949 35 F 9.568532 10.744108 8.398802 8.340848 10.695757 36 F 2.384494 4.130875 2.376585 1.357121 3.639566 37 F 3.662852 3.640106 1.357115 2.376407 4.131503 38 F 5.685004 5.467495 3.862169 4.616819 6.035526 39 F 7.463812 7.607483 5.506594 6.152607 8.094518 40 F 3.663163 1.356624 3.640602 4.130361 2.379535 41 F 2.383426 2.379772 4.130638 3.639904 1.356209 42 F 4.121131 5.207288 4.602670 4.060851 4.717599 43 F 5.938356 7.070165 5.610875 5.284052 6.800037 44 F 4.984074 6.107959 3.902988 3.776768 6.022773 45 F 6.173467 6.247688 4.119071 4.858944 6.755507 46 F 10.230783 10.816064 8.491498 8.874378 11.117391 47 F 7.369480 5.882583 5.045870 6.435038 7.113479 48 F 8.822360 7.918524 6.399914 7.619794 8.934962 21 22 23 24 25 21 S 0.000000 22 S 2.081332 0.000000 23 C 2.988237 1.779751 0.000000 24 C 5.440689 4.620732 2.841222 0.000000 25 C 4.072336 2.754799 1.395336 2.436932 0.000000 26 C 3.413279 2.786730 1.398498 2.436664 2.395108 27 C 4.674645 4.091048 2.436998 1.398696 2.776223 28 C 5.175605 4.070847 2.435873 1.395451 1.403952 29 S 6.406037 7.159209 7.702740 9.234903 7.573138 30 S 7.249448 7.113031 5.421963 2.979409 5.148506 31 S 7.131270 6.399582 4.620383 1.779446 4.069608 32 S 9.004813 9.220215 8.203300 7.214668 7.400611 33 F 3.162369 3.035176 2.383769 3.665003 3.639861 34 F 5.463334 5.163625 3.664668 2.384467 4.132940 35 F 2.988550 4.307496 5.680334 8.214535 6.467363 36 F 4.960225 5.303989 4.008026 3.180318 3.894727 37 F 6.038870 6.526737 5.662369 5.333298 5.210318 38 F 7.429535 8.625472 8.030944 7.886090 7.966447 39 F 6.366286 7.880025 7.866153 8.662217 8.046950 40 F 10.173233 10.105846 8.677354 6.746397 7.801607 41 F 9.563014 9.343537 7.679958 5.189668 6.965268 42 F 6.294159 5.129470 3.661931 2.383631 2.379447 43 F 4.454111 2.983012 2.383472 3.662816 1.357097 44 F 3.040091 3.372082 2.964184 4.223022 2.971733 45 F 5.161884 5.601396 5.506682 6.457791 5.133111 46 F 5.132980 6.225233 7.345326 9.562075 7.716859 47 F 9.495686 9.960464 9.466833 9.343502 8.785425 48 F 8.693865 9.328611 9.334680 10.015497 8.866449 26 27 28 29 30 26 C 0.000000 27 C 1.401536 0.000000 28 C 2.774997 2.395019 0.000000 29 S 8.639320 9.351915 8.375399 0.000000 30 S 4.670886 3.420465 4.044167 10.300533 0.000000 31 S 4.092490 2.789427 2.752307 10.463356 2.081958 32 S 8.502820 8.049733 6.870832 7.249730 6.406033 33 F 1.357213 2.380005 4.132041 9.097721 5.469492 34 F 2.379452 1.356910 3.640088 10.378587 3.198752 35 F 6.365834 7.609366 7.694742 5.154653 9.917822 36 F 3.734792 3.320056 3.494429 7.399561 3.000604 37 F 5.938465 5.787540 5.033323 5.639981 5.138966 38 F 8.039805 7.970108 7.892087 6.259632 6.954434 39 F 8.120123 8.511660 8.438906 4.416618 8.552725 40 F 8.646622 7.751646 6.791579 9.917954 5.154653 41 F 7.294978 6.116900 5.715153 11.007126 3.025239 42 F 4.132197 3.642191 1.357451 8.552189 4.416316 43 F 3.641976 4.133076 2.379837 6.953733 6.259391 44 F 3.647987 4.216610 3.645094 5.138973 5.639775 45 F 6.337482 6.766984 5.652378 3.000615 7.399489 46 F 8.212449 9.270781 8.834304 3.025233 11.007073 47 F 10.059164 10.003351 8.717876 5.469371 9.097327 48 F 10.130628 10.447620 9.224296 3.198495 10.378196 31 32 33 34 35 31 S 0.000000 32 S 7.102997 0.000000 33 F 5.167106 9.496160 0.000000 34 F 3.041574 8.694325 2.726645 0.000000 35 F 9.888394 10.173414 6.105702 8.431529 0.000000 36 F 3.826438 5.161912 4.512893 3.830868 7.244297 37 F 5.854856 3.040146 6.765161 6.505997 7.370375 38 F 8.305130 4.454326 8.451023 8.321985 8.152801 39 F 9.565606 6.294396 8.313122 9.043413 6.155313 40 F 5.904891 2.988500 9.707605 8.104882 11.990368 41 F 3.875129 5.132950 8.286129 6.158116 11.905621 42 F 2.978319 6.365502 5.489342 4.766548 8.578937 43 F 5.127084 7.428935 4.765731 5.489899 6.317351 44 F 5.626180 6.038836 4.362850 5.266485 4.767599 45 F 7.538663 4.960313 7.069282 7.805631 5.487346 46 F 11.090775 9.563282 8.260162 10.209356 2.719799 47 F 9.679360 3.162158 10.920543 10.820649 9.707368 48 F 10.788898 5.463284 10.820638 11.392253 8.104613 36 37 38 39 40 36 F 0.000000 37 F 2.716982 0.000000 38 F 4.738901 3.179961 0.000000 39 F 5.770770 4.329494 2.721243 0.000000 40 F 5.487344 4.767603 6.317810 8.579283 0.000000 41 F 4.766249 5.487544 7.249132 9.401537 2.719797 42 F 4.123763 5.100999 8.166025 8.899349 6.154445 43 F 4.768772 5.435410 8.305452 8.166065 8.152156 44 F 2.913868 3.214573 5.435775 5.101468 7.370206 45 F 4.627338 2.913955 4.768902 4.123960 7.244268 46 F 8.077580 7.232769 7.694596 5.336326 11.905718 47 F 7.068864 4.362445 4.765740 5.489350 6.105488 48 F 7.805247 5.266195 5.489883 4.766551 8.431358 41 42 43 44 45 41 F 0.000000 42 F 5.335620 0.000000 43 F 7.694084 2.721250 0.000000 44 F 7.232558 4.329226 3.179707 0.000000 45 F 8.077518 5.770305 4.738354 2.716983 0.000000 46 F 12.430431 9.401059 7.248481 5.487540 4.766250 47 F 8.259853 8.311608 8.449529 6.764537 4.512287 48 F 10.209063 9.042043 8.320499 6.505400 3.830193 46 47 48 46 F 0.000000 47 F 8.286041 0.000000 48 F 6.157978 2.726616 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.93D-05 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 6 0 3.454394 3.085854 -0.494441 2 6 0 3.550319 1.259817 1.592911 3 6 0 2.602945 3.271955 0.599270 4 6 0 4.332562 1.994880 -0.548085 5 6 0 4.381120 1.058645 0.489930 6 6 0 2.673231 2.354686 1.648381 7 16 0 1.489738 4.656522 0.705304 8 16 0 5.482496 -0.338644 0.458591 9 6 0 3.390380 -2.162746 -0.611393 10 6 0 1.078332 -3.526993 0.331947 11 6 0 3.476930 -3.462375 -0.108946 12 6 0 2.131516 -1.555546 -0.639818 13 6 0 0.995546 -2.221865 -0.162455 14 6 0 2.334042 -4.138121 0.352391 15 6 0 -1.078376 3.527010 -0.331855 16 6 0 -3.390383 2.162671 0.611451 17 6 0 -2.334135 4.138043 -0.352435 18 6 0 -0.995521 2.221938 0.162673 19 6 0 -2.131475 1.555573 0.640018 20 6 0 -3.476999 3.462250 0.108880 21 16 0 -0.335968 -4.376087 1.004129 22 16 0 -1.489742 -4.656533 -0.705285 23 6 0 -2.602927 -3.271931 -0.599398 24 6 0 -4.381104 -1.058638 -0.490026 25 6 0 -2.672908 -2.354421 -1.648322 26 6 0 -3.454656 -3.086064 0.494133 27 6 0 -4.332830 -1.995086 0.547800 28 6 0 -3.549995 -1.259561 -1.592828 29 16 0 4.818418 -1.316078 -1.255510 30 16 0 -4.818389 1.315941 1.255550 31 16 0 -5.482490 0.338642 -0.458628 32 16 0 0.335861 4.376200 -1.004049 33 9 0 -3.427974 -3.966934 1.526307 34 9 0 -5.136809 -1.844761 1.630494 35 9 0 2.465715 -5.401429 0.828992 36 9 0 -1.999727 0.295204 1.125702 37 9 0 0.201681 1.583390 0.189557 38 9 0 1.872522 2.503471 2.733942 39 9 0 3.571698 0.380617 2.626941 40 9 0 -2.465874 5.401297 -0.829154 41 9 0 -4.676799 4.092922 0.063741 42 9 0 -3.571092 -0.380111 -2.626654 43 9 0 -1.871920 -2.502977 -2.733707 44 9 0 -0.201604 -1.583217 -0.189178 45 9 0 1.999841 -0.295112 -1.125352 46 9 0 4.676682 -4.093146 -0.063940 47 9 0 3.427483 3.966509 -1.526797 48 9 0 5.136307 1.844361 -1.630929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573670 0.0470964 0.0294880 Leave Link 202 at Mon Sep 24 19:10:06 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9050.3572550275 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:10:07 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:10:07 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:10:07 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000021 -0.000009 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Sep 24 19:10:07 2018, MaxMem= 262144000 cpu: 0.3 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76971670657 DIIS: error= 6.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76971670657 IErMin= 1 ErrMin= 6.69D-05 ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.84D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 6.95D-06 CP: 1.00D+00 E= -5611.76971935848 Delta-E= -0.000002651906 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971935848 IErMin= 2 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D+00 0.148D+01 Coeff: -0.478D+00 0.148D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=9.39D-05 DE=-2.65D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 1.00D+00 1.52D+00 E= -5611.76971977161 Delta-E= -0.000000413131 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971977161 IErMin= 3 ErrMin= 4.31D-06 ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D+00-0.409D+00 0.130D+01 Coeff: 0.114D+00-0.409D+00 0.130D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.63D-05 DE=-4.13D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.57D+00 1.50D+00 E= -5611.76971978167 Delta-E= -0.000000010061 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971978167 IErMin= 4 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.775D-01-0.783D-01 0.113D+01 Coeff: 0.259D-01-0.775D-01-0.783D-01 0.113D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=5.24D-06 DE=-1.01D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 1.57D+00 1.67D+00 1.20D+00 E= -5611.76971978269 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971978269 IErMin= 5 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.424D-01-0.188D+00 0.179D+00 0.977D+00 Coeff: -0.110D-01 0.424D-01-0.188D+00 0.179D+00 0.977D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=1.94D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.57D+00 1.71D+00 1.43D+00 1.15D+00 E= -5611.76971978281 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76971978281 IErMin= 6 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.682D-02 0.613D-02-0.969D-01-0.937D-02 0.110D+01 Coeff: -0.226D-02 0.682D-02 0.613D-02-0.969D-01-0.937D-02 0.110D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=8.23D-07 DE=-1.24D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.57D+00 1.72D+00 1.48D+00 1.31D+00 CP: 1.12D+00 E= -5611.76971978282 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5611.76971978282 IErMin= 7 ErrMin= 2.59D-08 ErrMax= 2.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-13 BMatP= 3.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-03-0.368D-02 0.234D-01-0.398D-01-0.120D+00 0.212D+00 Coeff-Com: 0.927D+00 Coeff: 0.861D-03-0.368D-02 0.234D-01-0.398D-01-0.120D+00 0.212D+00 Coeff: 0.927D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=2.63D-07 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971978 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0118 KE= 5.546206842762D+03 PE=-3.142581743474D+04 EE= 1.121748361717D+04 Leave Link 502 at Mon Sep 24 19:10:39 2018, MaxMem= 262144000 cpu: 31.5 elap: 32.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:10:40 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:10:40 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:11:09 2018, MaxMem= 262144000 cpu: 29.0 elap: 29.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole =-2.28967322D-05-3.29600522D-06-4.81807908D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000886 -0.000001488 -0.000000268 2 6 -0.000006237 0.000004129 -0.000001294 3 6 0.000001800 0.000005351 -0.000002011 4 6 -0.000000521 0.000004561 -0.000004482 5 6 0.000004016 -0.000010408 0.000002720 6 6 0.000004927 0.000002242 0.000003901 7 16 -0.000001178 -0.000004356 -0.000002569 8 16 -0.000001588 0.000000828 0.000000581 9 6 -0.000004452 -0.000001348 0.000003382 10 6 0.000002263 0.000002035 -0.000006838 11 6 0.000003111 0.000005596 -0.000002823 12 6 -0.000007851 0.000007271 0.000004818 13 6 -0.000000864 -0.000008648 -0.000005408 14 6 0.000008209 -0.000002509 0.000002574 15 6 -0.000009265 -0.000004206 0.000008134 16 6 0.000004533 0.000002273 -0.000005373 17 6 -0.000004136 0.000003213 -0.000000038 18 6 0.000004801 0.000009713 0.000002904 19 6 0.000007501 -0.000005143 -0.000005724 20 6 -0.000001919 -0.000004567 0.000002968 21 16 -0.000000634 -0.000001900 0.000002997 22 16 -0.000001478 -0.000000363 -0.000002782 23 6 0.000002686 0.000004522 0.000004848 24 6 -0.000005637 0.000007287 -0.000004992 25 6 0.000002830 -0.000002537 -0.000003136 26 6 -0.000010364 0.000000428 -0.000002287 27 6 0.000010995 -0.000003962 -0.000000656 28 6 -0.000002278 -0.000004612 0.000005517 29 16 0.000002500 0.000001324 0.000000530 30 16 -0.000003322 -0.000004357 0.000002222 31 16 0.000000705 0.000001100 -0.000002754 32 16 0.000003323 0.000000237 -0.000001146 33 9 -0.000001435 0.000000804 0.000001338 34 9 0.000000936 0.000000453 0.000001205 35 9 -0.000005359 -0.000002529 -0.000001529 36 9 -0.000003802 -0.000001651 0.000000623 37 9 -0.000003963 -0.000002797 0.000002388 38 9 0.000003436 -0.000002018 -0.000001770 39 9 -0.000002123 -0.000000962 0.000001065 40 9 0.000003427 0.000001289 0.000000054 41 9 0.000003480 0.000000834 -0.000000870 42 9 0.000003724 0.000001545 -0.000000620 43 9 -0.000003101 0.000002262 0.000000526 44 9 0.000001753 0.000001868 0.000000300 45 9 0.000003526 -0.000000180 0.000000182 46 9 -0.000003785 -0.000001104 0.000001021 47 9 0.000001585 0.000000895 0.000000889 48 9 -0.000001662 -0.000000414 0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010995 RMS 0.000003849 Leave Link 716 at Mon Sep 24 19:11:09 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009146 RMS 0.000002704 Search for a local minimum. Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27041D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.22D-08 DEPred=-2.85D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.07D-03 DXMaxT set to 5.50D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00214 0.00494 0.00585 0.00828 0.00950 Eigenvalues --- 0.01451 0.01597 0.01728 0.01824 0.01837 Eigenvalues --- 0.01848 0.01852 0.01894 0.01926 0.01949 Eigenvalues --- 0.01985 0.02014 0.02049 0.02055 0.02066 Eigenvalues --- 0.02068 0.02074 0.02079 0.02081 0.02081 Eigenvalues --- 0.02085 0.02091 0.02093 0.02100 0.02103 Eigenvalues --- 0.02106 0.02113 0.02119 0.02144 0.02208 Eigenvalues --- 0.02306 0.02627 0.02852 0.02915 0.03260 Eigenvalues --- 0.03485 0.03653 0.07309 0.09247 0.13051 Eigenvalues --- 0.14587 0.15349 0.17945 0.22024 0.22295 Eigenvalues --- 0.23893 0.24382 0.24890 0.24986 0.24990 Eigenvalues --- 0.24992 0.24994 0.24995 0.24995 0.24996 Eigenvalues --- 0.24996 0.24997 0.24998 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 --- 0.25001 0.25022 0.25044 0.25065 0.25092 Eigenvalues --- 0.25156 0.25221 0.25490 0.25586 0.25709 Eigenvalues --- 0.26052 0.26700 0.27675 0.28167 0.28544 Eigenvalues --- 0.28622 0.28720 0.28816 0.28980 0.29308 Eigenvalues --- 0.30848 0.32212 0.37313 0.40867 0.41157 Eigenvalues --- 0.41545 0.41641 0.41693 0.41780 0.41957 Eigenvalues --- 0.42222 0.44838 0.44905 0.44962 0.44978 Eigenvalues --- 0.45086 0.45141 0.45262 0.45346 0.45378 Eigenvalues --- 0.45587 0.45605 0.46243 0.46434 0.46595 Eigenvalues --- 0.48866 0.52504 0.58732 0.59033 0.59078 Eigenvalues --- 0.59157 0.59177 0.59312 0.59426 0.59479 Eigenvalues --- 0.59521 0.59543 0.59559 0.59636 0.59701 Eigenvalues --- 0.59815 0.60598 0.63375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.34871011D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.22D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6215909703D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.00D-08 Info= 0 Equed=N FErr= 4.46D-13 BErr= 9.96D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.92D-08 Info= 0 Equed=N FErr= 1.35D-13 BErr= 1.14D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.28D-08 Info= 0 Equed=N FErr= 6.06D-14 BErr= 8.35D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.64D-08 Info= 0 Equed=N FErr= 7.99D-14 BErr= 9.00D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.15D-08 Info= 0 Equed=N FErr= 7.82D-14 BErr= 1.19D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.98D-08 Info= 0 Equed=N FErr= 4.45D-14 BErr= 8.79D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.38D-08 Info= 0 Equed=N FErr= 2.52D-14 BErr= 8.33D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 8.91D-08 Info= 0 Equed=N FErr= 1.07D-14 BErr= 4.60D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 1.07D-06 Info= 0 Equed=N FErr= 1.90D-15 BErr= 0.00D+00 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34798 -0.34798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035602 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.93D-03 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 -0.00000 0.00002 -0.00001 0.00002 2.64280 R2 2.64850 -0.00000 -0.00003 0.00001 -0.00002 2.64848 R3 2.56477 -0.00000 0.00000 -0.00000 -0.00000 2.56477 R4 2.63701 0.00000 -0.00002 0.00001 -0.00001 2.63700 R5 2.65310 -0.00001 0.00002 -0.00001 0.00001 2.65311 R6 2.56521 -0.00000 -0.00000 -0.00000 -0.00000 2.56521 R7 2.63680 0.00000 -0.00002 0.00001 -0.00001 2.63679 R8 3.36323 0.00000 -0.00000 0.00001 0.00001 3.36324 R9 2.64317 -0.00000 0.00002 -0.00001 0.00001 2.64317 R10 2.56419 -0.00000 0.00001 -0.00000 0.00000 2.56420 R11 3.36267 -0.00000 -0.00000 -0.00001 -0.00001 3.36265 R12 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R13 3.93313 0.00000 0.00000 0.00001 0.00001 3.93314 R14 3.93432 -0.00000 -0.00000 -0.00000 -0.00001 3.93431 R15 2.63817 -0.00000 0.00002 -0.00001 0.00001 2.63818 R16 2.64172 0.00000 -0.00002 0.00000 -0.00001 2.64171 R17 3.36511 -0.00000 0.00001 -0.00001 -0.00000 3.36510 R18 2.64200 0.00000 -0.00002 0.00001 -0.00001 2.64199 R19 2.63933 -0.00000 0.00002 -0.00001 0.00001 2.63934 R20 3.36617 0.00000 0.00000 0.00001 0.00001 3.36618 R21 2.65616 -0.00000 -0.00002 0.00000 -0.00002 2.65615 R22 2.56286 -0.00000 0.00000 -0.00001 -0.00000 2.56286 R23 2.64716 -0.00001 0.00001 -0.00001 0.00000 2.64716 R24 2.56459 -0.00000 0.00000 -0.00000 -0.00000 2.56458 R25 2.56457 -0.00000 0.00000 -0.00000 -0.00000 2.56457 R26 2.56365 -0.00001 0.00000 -0.00001 -0.00001 2.56364 R27 2.63934 -0.00000 -0.00000 -0.00000 -0.00001 2.63933 R28 2.64199 0.00000 0.00000 0.00000 0.00001 2.64200 R29 3.36617 0.00000 0.00000 0.00001 0.00001 3.36618 R30 2.64172 -0.00000 -0.00000 0.00000 0.00000 2.64172 R31 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R32 3.36510 -0.00000 0.00000 0.00000 0.00000 3.36510 R33 2.65616 -0.00000 0.00000 -0.00000 0.00000 2.65616 R34 2.56365 -0.00000 0.00000 -0.00001 -0.00000 2.56364 R35 2.64716 -0.00001 -0.00000 -0.00001 -0.00001 2.64715 R36 2.56458 -0.00000 -0.00000 -0.00000 -0.00000 2.56457 R37 2.56459 -0.00000 0.00000 -0.00001 -0.00000 2.56458 R38 2.56286 -0.00000 0.00000 -0.00000 -0.00000 2.56286 R39 3.93315 -0.00000 -0.00000 -0.00001 -0.00001 3.93314 R40 3.36324 0.00000 -0.00000 0.00000 0.00000 3.36324 R41 2.63680 0.00000 -0.00000 0.00000 0.00000 2.63680 R42 2.64278 0.00000 0.00000 0.00000 0.00000 2.64278 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R45 3.36266 -0.00000 -0.00000 -0.00000 -0.00001 3.36266 R46 2.65308 -0.00000 -0.00000 0.00000 0.00000 2.65309 R47 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R48 2.64852 -0.00001 -0.00000 -0.00001 -0.00001 2.64851 R49 2.56476 0.00000 0.00000 -0.00000 0.00000 2.56476 R50 2.56419 0.00000 0.00000 0.00000 0.00000 2.56419 R51 2.56521 -0.00000 0.00000 -0.00000 -0.00000 2.56521 R52 3.93433 -0.00001 -0.00000 -0.00001 -0.00001 3.93432 A1 2.11180 0.00000 0.00000 0.00001 0.00001 2.11181 A2 2.09030 -0.00000 -0.00001 -0.00000 -0.00001 2.09029 A3 2.08105 -0.00000 0.00001 -0.00000 0.00000 2.08105 A4 2.11250 0.00000 0.00000 0.00001 0.00001 2.11251 A5 2.09364 0.00000 0.00001 -0.00000 0.00001 2.09365 A6 2.07697 -0.00000 -0.00002 -0.00000 -0.00002 2.07695 A7 2.05993 -0.00000 -0.00000 -0.00000 -0.00001 2.05992 A8 2.13050 -0.00001 0.00001 -0.00003 -0.00002 2.13048 A9 2.09223 0.00001 -0.00000 0.00003 0.00003 2.09226 A10 2.11109 -0.00000 0.00000 -0.00000 -0.00000 2.11109 A11 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A12 2.09142 0.00000 -0.00001 0.00001 0.00000 2.09142 A13 2.05943 -0.00000 -0.00000 -0.00000 -0.00001 2.05943 A14 2.08935 -0.00000 -0.00002 0.00001 -0.00001 2.08934 A15 2.13415 0.00000 0.00003 -0.00001 0.00002 2.13417 A16 2.11113 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A17 2.07796 -0.00000 -0.00002 -0.00000 -0.00002 2.07794 A18 2.09398 0.00000 0.00002 0.00001 0.00002 2.09400 A19 1.76507 0.00001 -0.00001 0.00002 0.00001 1.76509 A20 1.75761 -0.00001 0.00003 -0.00003 -0.00000 1.75761 A21 2.05725 0.00000 0.00000 0.00001 0.00001 2.05727 A22 2.12126 -0.00001 -0.00004 -0.00002 -0.00006 2.12120 A23 2.10398 0.00001 0.00004 0.00001 0.00004 2.10403 A24 2.05655 0.00000 0.00000 0.00001 0.00001 2.05657 A25 2.13106 -0.00000 -0.00001 -0.00001 -0.00003 2.13103 A26 2.09410 0.00000 0.00001 0.00001 0.00002 2.09411 A27 2.11212 -0.00000 0.00000 -0.00000 0.00000 2.11212 A28 2.09412 -0.00000 -0.00001 -0.00001 -0.00002 2.09410 A29 2.07694 0.00000 0.00001 0.00001 0.00001 2.07696 A30 2.11381 -0.00000 -0.00000 -0.00001 -0.00002 2.11380 A31 2.09215 0.00000 0.00001 -0.00001 0.00001 2.09216 A32 2.07717 0.00000 -0.00001 0.00002 0.00001 2.07719 A33 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A34 2.09267 -0.00000 0.00000 -0.00001 -0.00001 2.09266 A35 2.07693 0.00000 -0.00001 0.00001 0.00000 2.07693 A36 2.11283 -0.00000 -0.00001 -0.00001 -0.00002 2.11281 A37 2.09424 0.00000 -0.00000 0.00000 -0.00000 2.09424 A38 2.07611 0.00000 0.00001 0.00001 0.00002 2.07612 A39 2.05656 0.00000 0.00001 0.00001 0.00001 2.05657 A40 2.09406 0.00001 0.00004 0.00001 0.00005 2.09411 A41 2.13109 -0.00001 -0.00004 -0.00002 -0.00007 2.13103 A42 2.05725 0.00000 0.00001 0.00001 0.00001 2.05727 A43 2.10398 0.00000 0.00001 0.00002 0.00003 2.10401 A44 2.12127 -0.00001 -0.00002 -0.00003 -0.00005 2.12122 A45 2.11283 -0.00000 -0.00001 -0.00001 -0.00001 2.11281 A46 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A47 2.07610 0.00000 0.00000 0.00001 0.00001 2.07612 A48 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A49 2.09267 -0.00000 -0.00000 -0.00001 -0.00002 2.09265 A50 2.07692 0.00000 0.00000 0.00001 0.00001 2.07694 A51 2.11381 -0.00000 -0.00001 -0.00001 -0.00002 2.11380 A52 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A53 2.07717 0.00000 0.00000 0.00001 0.00002 2.07719 A54 2.11212 -0.00000 -0.00000 0.00000 -0.00000 2.11212 A55 2.09411 -0.00000 0.00000 -0.00001 -0.00001 2.09411 A56 2.07695 0.00000 -0.00000 0.00001 0.00001 2.07696 A57 1.76648 0.00000 -0.00001 0.00001 0.00000 1.76648 A58 1.76505 0.00001 0.00002 0.00001 0.00003 1.76508 A59 2.09232 -0.00001 -0.00003 -0.00002 -0.00004 2.09228 A60 2.13040 0.00001 0.00003 0.00002 0.00005 2.13045 A61 2.05994 -0.00000 0.00000 -0.00001 -0.00001 2.05993 A62 2.05944 -0.00000 -0.00000 -0.00001 -0.00001 2.05943 A63 2.13412 0.00000 0.00001 0.00001 0.00002 2.13414 A64 2.08937 -0.00000 -0.00001 -0.00000 -0.00001 2.08936 A65 2.11111 0.00000 0.00000 0.00000 0.00000 2.11112 A66 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A67 2.07797 -0.00000 -0.00000 -0.00001 -0.00001 2.07796 A68 2.11181 0.00000 -0.00000 0.00000 0.00000 2.11181 A69 2.09028 0.00000 0.00001 0.00001 0.00001 2.09029 A70 2.08106 -0.00000 -0.00000 -0.00001 -0.00001 2.08105 A71 2.11107 0.00000 0.00000 0.00001 0.00001 2.11109 A72 2.09142 0.00000 0.00000 -0.00000 -0.00000 2.09142 A73 2.08064 -0.00000 -0.00000 -0.00001 -0.00001 2.08063 A74 2.11250 -0.00000 0.00000 0.00000 0.00000 2.11251 A75 2.09363 0.00000 0.00000 0.00001 0.00001 2.09364 A76 2.07698 -0.00000 -0.00000 -0.00001 -0.00001 2.07697 A77 1.75301 -0.00000 0.00001 -0.00001 -0.00001 1.75300 A78 1.75299 -0.00000 0.00000 0.00001 0.00001 1.75300 A79 1.75758 -0.00001 0.00001 0.00000 0.00001 1.75759 A80 1.76648 0.00000 -0.00002 0.00001 -0.00001 1.76648 D1 0.02278 -0.00000 -0.00003 0.00001 -0.00001 0.02277 D2 3.12953 0.00000 -0.00001 0.00001 0.00000 3.12953 D3 -3.12714 -0.00000 -0.00002 -0.00001 -0.00002 -3.12716 D4 -0.02039 0.00000 0.00000 -0.00001 -0.00001 -0.02040 D5 0.00219 0.00000 0.00003 -0.00000 0.00002 0.00222 D6 3.13376 -0.00000 0.00002 -0.00005 -0.00003 3.13374 D7 -3.13112 0.00000 0.00002 0.00002 0.00003 -3.13109 D8 0.00045 -0.00000 0.00001 -0.00003 -0.00002 0.00044 D9 0.02095 0.00000 0.00001 0.00002 0.00004 0.02099 D10 3.13873 0.00000 -0.00003 0.00002 -0.00001 3.13873 D11 -3.13398 -0.00000 0.00001 -0.00002 -0.00001 -3.13399 D12 -0.01620 -0.00000 -0.00003 -0.00003 -0.00005 -0.01625 D13 0.00407 -0.00000 -0.00001 -0.00002 -0.00003 0.00404 D14 3.12902 -0.00000 -0.00000 -0.00002 -0.00002 3.12900 D15 -3.12431 0.00000 -0.00001 0.00003 0.00002 -3.12430 D16 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D17 -0.02585 0.00000 0.00002 -0.00000 0.00002 -0.02584 D18 3.13253 0.00000 0.00001 0.00000 0.00001 3.13254 D19 -3.13339 -0.00000 -0.00000 0.00000 0.00000 -3.13339 D20 0.02499 -0.00000 -0.00001 0.00001 -0.00000 0.02499 D21 1.03403 0.00000 -0.00006 0.00022 0.00016 1.03418 D22 -2.14304 0.00000 -0.00004 0.00021 0.00017 -2.14287 D23 -0.02402 -0.00000 -0.00002 -0.00001 -0.00003 -0.02405 D24 -3.14115 -0.00000 0.00002 -0.00001 0.00001 -3.14114 D25 3.12766 0.00000 -0.00001 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0.00862 D80 -3.13600 -0.00000 0.00001 0.00001 0.00001 -3.13599 D81 -3.13865 0.00000 0.00001 0.00001 0.00001 -3.13864 D82 -0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00006 D83 0.02406 -0.00000 -0.00000 -0.00002 -0.00002 0.02403 D84 -3.12771 -0.00000 0.00001 0.00000 0.00001 -3.12770 D85 -3.12189 0.00000 -0.00000 0.00003 0.00002 -3.12187 D86 0.00953 0.00000 0.00001 0.00005 0.00006 0.00958 D87 -1.68605 0.00000 0.00000 0.00011 0.00011 -1.68594 D88 2.14267 -0.00000 0.00015 -0.00012 0.00003 2.14271 D89 -1.03436 -0.00000 0.00017 -0.00016 0.00001 -1.03435 D90 3.13341 -0.00000 0.00001 -0.00003 -0.00003 3.13338 D91 -0.02496 -0.00000 0.00004 -0.00009 -0.00005 -0.02501 D92 0.02584 -0.00000 -0.00001 0.00001 -0.00000 0.02583 D93 -3.13253 -0.00000 0.00002 -0.00005 -0.00003 -3.13256 D94 -3.12955 0.00000 -0.00001 0.00003 0.00003 -3.12952 D95 0.02041 -0.00000 -0.00000 -0.00002 -0.00002 0.02039 D96 -0.02277 0.00000 0.00001 -0.00001 0.00000 -0.02276 D97 3.12719 -0.00000 0.00001 -0.00006 -0.00005 3.12715 D98 0.02398 0.00000 0.00001 0.00006 0.00006 0.02405 D99 -3.12773 0.00000 -0.00002 0.00009 0.00007 -3.12766 D100 3.14114 -0.00000 0.00000 -0.00002 -0.00002 3.14112 D101 -0.01057 -0.00000 -0.00002 0.00001 -0.00001 -0.01058 D102 -0.02092 -0.00000 -0.00001 -0.00006 -0.00007 -0.02099 D103 3.13400 -0.00000 -0.00001 0.00001 -0.00000 3.13400 D104 -3.13873 0.00000 -0.00000 0.00002 0.00001 -3.13871 D105 0.01619 0.00000 -0.00001 0.00008 0.00008 0.01627 D106 1.05908 0.00000 0.00000 0.00007 0.00007 1.05915 D107 -2.10735 -0.00000 -0.00000 -0.00001 -0.00002 -2.10737 D108 -0.00408 0.00000 0.00001 0.00003 0.00004 -0.00404 D109 3.12431 -0.00000 0.00001 -0.00004 -0.00002 3.12429 D110 -3.12905 0.00000 -0.00002 0.00008 0.00006 -3.12899 D111 -0.00066 -0.00000 -0.00002 0.00002 -0.00000 -0.00066 D112 -0.00218 -0.00000 -0.00001 -0.00002 -0.00003 -0.00221 D113 -3.13371 -0.00000 0.00001 -0.00006 -0.00004 -3.13375 D114 3.13109 0.00000 -0.00001 0.00003 0.00002 3.13111 D115 -0.00044 0.00000 0.00001 -0.00000 0.00001 -0.00043 D116 1.40131 -0.00000 0.00003 0.00004 0.00008 1.40138 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-6.513311D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:11:09 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289608 -0.541923 -4.443508 2 6 0 0.380146 1.566144 -3.758995 3 6 0 -1.834722 0.552310 -3.764295 4 6 0 0.073884 -0.585751 -4.764783 5 6 0 0.930027 0.462886 -4.412987 6 6 0 -0.986427 1.611750 -3.440382 7 16 0 -3.564958 0.645835 -3.358034 8 16 0 2.665944 0.444225 -4.803695 9 6 0 3.418980 -0.597464 -2.120987 10 6 0 3.644227 0.369392 0.545652 11 6 0 4.624374 -0.080545 -1.642642 12 6 0 2.328458 -0.628414 -1.246904 13 6 0 2.435433 -0.139552 0.061475 14 6 0 4.737014 0.392405 -0.323830 15 6 0 -3.644196 -0.369419 -0.545617 16 6 0 -3.418935 0.597556 2.120978 17 6 0 -4.736960 -0.392445 0.323888 18 6 0 -2.435412 0.139608 -0.061489 19 6 0 -2.328431 0.628526 1.246864 20 6 0 -4.624313 0.080567 1.642682 21 16 0 3.794276 1.056125 2.182398 22 16 0 3.564908 -0.646000 3.358020 23 6 0 1.834671 -0.552417 3.764271 24 6 0 -0.930061 -0.462848 4.412983 25 6 0 0.986268 -1.611715 3.440135 26 6 0 1.289675 0.541727 4.443702 27 6 0 -0.073825 0.585628 4.764990 28 6 0 -0.380288 -1.566035 3.758759 29 16 0 3.276853 -1.256164 -3.769300 30 16 0 -3.276763 1.256323 3.769261 31 16 0 -2.665970 -0.444066 4.803734 32 16 0 -3.794248 -1.056239 -2.182326 33 9 0 2.086489 1.583984 4.791296 34 9 0 -0.566039 1.669175 5.416804 35 9 0 5.929320 0.882889 0.098373 36 9 0 -1.138825 1.128043 1.667684 37 9 0 -1.343156 0.169430 -0.866375 38 9 0 -1.475874 2.698106 -2.790779 39 9 0 1.173126 2.610228 -3.407230 40 9 0 -5.929255 -0.883000 -0.098260 41 9 0 -5.710422 0.032560 2.453459 42 9 0 -1.173392 -2.609954 3.406779 43 9 0 1.475619 -2.697971 2.790294 44 9 0 1.343154 -0.169357 0.866328 45 9 0 1.138834 -1.127854 -1.667766 46 9 0 5.710502 -0.032556 -2.453396 47 9 0 -2.086315 -1.584340 -4.790871 48 9 0 0.566212 -1.669391 -5.416361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774992 0.000000 3 C 1.398508 2.435883 0.000000 4 C 1.401517 2.395007 2.436993 0.000000 5 C 2.436669 1.395440 2.841239 1.398707 0.000000 6 C 2.395097 1.403964 1.395327 2.776204 2.436934 7 S 2.786797 4.070820 1.779750 4.091078 4.620745 8 S 4.092507 2.752267 4.620393 2.789470 1.779440 9 C 5.250523 4.074161 5.623506 4.263738 3.545771 10 C 7.075658 5.533212 6.973377 6.469959 5.653647 11 C 6.559947 5.020360 6.828019 5.541657 4.649552 12 C 4.828681 3.862979 5.006339 4.178564 3.629135 13 C 5.859412 4.661502 5.774895 5.391547 4.759200 14 C 7.359680 5.671008 7.419574 6.513343 5.587425 15 C 4.557126 5.501594 3.805742 5.627813 6.047545 16 C 6.994635 7.067196 6.094933 7.811127 7.850115 17 C 5.885120 6.833065 5.101842 7.005438 7.435343 18 C 4.580331 4.861473 3.773847 5.379933 5.510555 19 C 5.901646 5.768374 5.035997 6.586766 6.532909 20 C 6.967744 7.511968 6.102439 7.973245 8.226055 21 S 8.503074 6.871431 8.203816 8.049870 7.214912 22 S 9.189178 8.104826 9.017722 8.841426 8.280143 23 C 8.782304 7.950062 8.447732 8.708975 8.289557 24 C 8.864138 8.521425 8.289561 9.233331 9.067229 25 C 8.275016 7.892633 8.033978 8.318998 8.122724 26 C 9.317162 8.316305 8.782550 9.356578 8.864339 27 C 9.356598 8.592196 8.709223 9.602631 9.233528 28 C 8.315819 8.179574 7.949786 8.591740 8.521201 29 S 4.670895 4.044310 5.422066 3.420446 2.979438 30 S 8.638983 8.375178 7.702569 9.351469 9.234490 31 S 9.349622 9.308066 8.665729 9.954064 9.934873 32 S 3.413310 5.175745 2.988277 4.674707 5.440805 33 F 10.059777 8.718911 9.467754 10.003848 9.344147 34 F 10.131053 9.225029 9.335390 10.447913 10.015893 35 F 8.647063 6.792604 8.678124 7.751988 6.746977 36 F 6.337048 5.652261 5.506554 6.766416 6.457332 37 F 3.647570 3.645248 2.964148 4.216146 4.222787 38 F 3.641976 2.379829 2.383473 4.133056 3.662803 39 F 4.132189 1.357449 3.661921 3.642192 2.383636 40 F 6.365833 7.694662 5.680240 7.609367 8.214501 41 F 8.212295 8.834110 7.345179 9.270573 9.561843 42 F 8.118944 8.438104 7.865213 8.510436 8.661146 43 F 8.038838 7.891510 8.030275 7.969036 7.885172 44 F 5.938400 5.033187 5.662364 5.787387 5.333064 45 F 3.734353 3.493777 4.007546 3.319565 3.179669 46 F 7.295309 5.716042 7.680555 6.117189 5.190221 47 F 1.357216 4.132039 2.383785 2.379983 3.665004 48 F 2.379432 3.640078 3.664664 1.356914 2.384476 6 7 8 9 10 6 C 0.000000 7 S 2.754740 0.000000 8 S 4.069589 6.399587 0.000000 9 C 5.101866 7.200796 2.974744 0.000000 10 C 6.234972 8.202898 5.438581 2.845437 0.000000 11 C 6.129994 8.398533 3.755409 1.396064 2.439623 12 C 4.562690 6.388499 3.730310 1.397933 2.437237 13 C 5.199922 6.950868 4.905489 2.437250 1.398082 14 C 6.630043 8.842701 4.935708 2.438612 1.396679 15 C 4.400958 2.991105 7.655790 7.240321 7.406606 16 C 6.154218 5.481170 9.219564 8.135073 7.240302 17 C 5.679175 4.001021 9.044065 8.516971 8.418662 18 C 3.960262 3.521270 6.971739 6.249697 6.114200 19 C 4.973728 4.768058 7.847740 6.773345 6.019261 20 C 6.435548 5.142851 9.738371 8.906149 8.345996 21 S 7.401317 9.220794 7.103032 4.625400 1.781307 22 S 8.487069 9.879736 8.283135 5.481165 2.991108 23 C 8.034254 9.017706 8.665700 6.094942 3.805750 24 C 8.122959 8.280130 9.934847 7.850162 6.047560 25 C 7.850080 8.486771 8.660770 6.154094 4.400859 26 C 8.275528 9.189417 9.349759 6.994772 4.557237 27 C 8.319489 8.841671 9.954199 7.811279 5.627920 28 C 7.892613 8.104519 9.307862 7.067105 5.501513 29 S 5.148657 7.113165 2.081947 1.780737 4.625604 30 S 7.573039 7.159195 10.462832 9.108486 7.686248 31 S 8.660987 8.283146 11.023659 9.219648 7.655819 32 S 4.072435 2.081326 7.131412 7.228063 8.050167 33 F 8.786586 9.961453 9.679808 7.369796 4.682657 34 F 8.867342 9.329443 10.789106 8.822489 6.568401 35 F 7.802665 10.106644 5.905279 3.663169 2.384405 36 F 5.133180 5.601472 7.538078 6.172923 4.971126 37 F 2.972046 3.372199 5.625912 4.983986 5.187273 38 F 1.357096 2.982929 5.127033 5.938770 6.539887 39 F 2.379438 5.129395 2.978286 4.121597 5.172326 40 F 6.467233 4.307361 9.888381 9.568827 9.676501 41 F 7.716692 6.225157 11.090504 10.230761 9.553149 42 F 8.046201 7.879241 9.564539 7.462988 6.346022 43 F 7.965971 8.624986 8.304153 5.684142 4.376071 44 F 5.210282 6.526816 5.854522 3.662838 2.384958 45 F 3.894141 5.303644 3.825905 2.384489 3.663053 46 F 6.966113 9.344128 3.875637 2.383420 3.664061 47 F 3.639858 3.035307 5.167127 6.197619 8.070605 48 F 4.132925 5.163675 3.041645 4.488519 7.012589 11 12 13 14 15 11 C 0.000000 12 C 2.393324 0.000000 13 C 2.774700 1.400816 0.000000 14 C 1.405572 2.774037 2.393473 0.000000 15 C 8.346027 6.019259 6.114187 8.418685 0.000000 16 C 8.906148 6.773342 6.249680 8.516964 2.845437 17 C 9.570742 7.241768 7.181646 9.528469 1.396675 18 C 7.238031 4.968856 4.880388 7.181674 1.398086 19 C 7.562641 5.430046 4.968853 7.241779 2.437235 20 C 9.816187 7.562631 7.238002 9.570729 2.439625 21 S 4.075783 4.092238 2.788263 2.758706 8.050162 22 S 5.142842 4.768065 3.521279 4.001018 8.202807 23 C 6.102443 5.036018 3.773866 5.101848 6.973278 24 C 8.226087 6.532969 5.510598 7.435362 5.653580 25 C 6.435442 4.973600 3.960137 5.679087 6.234638 26 C 6.967857 5.901805 4.580482 5.885220 7.075773 27 C 7.973369 6.586937 5.380085 7.005541 6.470101 28 C 7.511887 5.768284 4.861383 6.832994 5.532868 29 S 2.778592 2.766949 4.077947 4.089146 7.686310 30 S 9.669740 7.754524 6.951642 9.039932 4.625604 31 S 9.738430 7.847835 6.971804 9.044101 5.438571 32 S 8.492140 6.208508 6.684600 8.850707 1.781307 33 F 7.113865 6.435302 5.046141 5.882998 8.070883 34 F 8.935193 7.619844 6.399990 7.918800 7.012943 35 F 2.379542 4.130377 3.640603 1.356622 9.676528 36 F 6.755250 4.858190 4.118498 6.247622 3.663055 37 F 6.022997 3.776520 3.903090 6.108400 2.384959 38 F 6.800893 5.284148 5.611237 7.071214 4.376309 39 F 4.718595 4.060861 4.602893 5.208396 6.346157 40 F 10.696174 8.341104 8.399180 10.744619 2.384405 41 F 11.117503 8.874299 8.491535 10.816273 3.664060 42 F 8.093742 6.151928 5.506138 7.606872 5.171683 43 F 6.034609 4.616208 3.861762 5.466708 6.539339 44 F 4.131492 2.376407 1.357112 3.640103 5.187221 45 F 3.639571 1.357118 2.376591 4.130890 4.971098 46 F 1.356208 3.639903 4.130630 2.379774 9.553192 47 F 7.563472 5.741404 6.788143 8.391651 4.682436 48 F 5.764900 4.644729 5.986742 6.897859 6.568227 16 17 18 19 20 16 C 0.000000 17 C 2.438611 0.000000 18 C 2.437252 2.393474 0.000000 19 C 1.397939 2.774036 1.400812 0.000000 20 C 1.396059 1.405577 2.774702 2.393324 0.000000 21 S 7.228033 8.850672 6.684613 6.208511 8.492093 22 S 7.200747 8.842581 6.950832 6.388493 8.398429 23 C 5.623453 7.419444 5.774855 5.006335 6.827904 24 C 3.545735 5.587318 4.759195 3.629166 4.649447 25 C 5.101653 6.629702 5.199654 4.562494 6.129704 26 C 5.250635 7.359746 5.859584 4.828872 6.560002 27 C 4.263884 6.513435 5.391747 4.178792 5.541735 28 C 4.073921 5.670647 4.661229 3.862769 5.020042 29 S 9.108525 9.039989 6.951691 7.754558 9.669789 30 S 1.780736 4.089156 4.077937 2.766939 2.778602 31 S 2.974746 4.935654 4.905531 3.730377 3.755342 32 S 4.625400 2.758702 2.788266 4.092235 4.075785 33 F 6.197848 8.391868 6.788471 5.741726 7.563655 34 F 4.488858 6.898162 5.987138 4.645145 5.765176 35 F 9.568815 10.744620 8.399212 8.341115 10.696157 36 F 2.384490 4.130889 2.376591 1.357119 3.639568 37 F 3.662844 3.640101 1.357112 2.376408 4.131495 38 F 5.684466 5.466932 3.862078 4.616554 6.034879 39 F 7.463173 7.606997 5.506313 6.152124 8.093892 40 F 3.663164 1.356621 3.640606 4.130375 2.379541 41 F 2.383418 2.379776 4.130632 3.639905 1.356207 42 F 4.121149 5.207742 4.602355 4.060432 4.718029 43 F 5.938446 7.070696 5.610766 5.283802 6.800474 44 F 4.983953 6.108337 3.903058 3.776501 6.022943 45 F 6.172915 6.247597 4.118473 4.858175 6.755236 46 F 10.230765 10.816297 8.491571 8.874311 11.117511 47 F 7.369545 5.882796 5.045881 6.435032 7.113646 48 F 8.822240 7.918629 6.399756 7.619576 8.934987 21 22 23 24 25 21 S 0.000000 22 S 2.081328 0.000000 23 C 2.988273 1.779751 0.000000 24 C 5.440786 4.620740 2.841231 0.000000 25 C 4.072368 2.754765 1.395337 2.436933 0.000000 26 C 3.413375 2.786770 1.398499 2.436667 2.395103 27 C 4.674757 4.091069 2.436995 1.398696 2.776212 28 C 5.175676 4.070826 2.435877 1.395450 1.403952 29 S 6.406022 7.159188 7.702587 9.234567 7.572922 30 S 7.249677 7.113116 5.422023 2.979419 5.148534 31 S 7.131392 6.399586 4.620389 1.779443 4.069600 32 S 9.005475 9.220677 8.203693 7.214830 7.400942 33 F 3.162518 3.035265 2.383779 3.664999 3.639864 34 F 5.463475 5.163656 3.664661 2.384469 4.132930 35 F 2.988576 4.307348 5.680234 8.214498 6.467162 36 F 4.960402 5.303731 4.007655 3.179808 3.894081 37 F 6.039408 6.526831 5.662378 5.333108 5.210059 38 F 7.429877 8.625558 8.030834 7.885666 7.966240 39 F 6.366286 7.879863 7.865773 8.661577 8.046497 40 F 10.173920 10.106491 8.677959 6.746834 7.802289 41 F 9.563496 9.344005 7.680421 5.190088 6.965833 42 F 6.294201 5.129422 3.661926 2.383635 2.379438 43 F 4.454093 2.982956 2.383475 3.662811 1.357096 44 F 3.040041 3.372226 2.964185 4.222843 2.971909 45 F 5.161870 5.601477 5.506572 6.457404 5.133035 46 F 5.133005 6.225146 7.345182 9.561872 7.716595 47 F 9.496309 9.960985 9.467283 9.343746 8.785839 48 F 8.694249 9.328948 9.334914 10.015516 8.866639 26 27 28 29 30 26 C 0.000000 27 C 1.401529 0.000000 28 C 2.774993 2.395011 0.000000 29 S 8.639138 9.351650 8.375104 0.000000 30 S 4.670961 3.420544 4.044180 10.300115 0.000000 31 S 4.092497 2.789441 2.752296 10.462961 2.081952 32 S 8.503177 8.049998 6.871062 7.249753 6.406022 33 F 1.357215 2.379992 4.132038 9.097649 5.469588 34 F 2.379440 1.356911 3.640082 10.378339 3.198886 35 F 6.365893 7.609431 7.694596 5.154612 9.918006 36 F 3.734656 3.319901 3.493712 7.398881 3.000644 37 F 5.938630 5.787633 5.032973 5.639483 5.138997 38 F 8.039649 7.969815 7.891746 6.259565 6.953853 39 F 8.119693 8.511115 8.438344 4.416531 8.551993 40 F 8.647093 7.752040 6.792213 9.918074 5.154622 41 F 7.295319 6.117213 5.715737 11.007028 3.025165 42 F 4.132191 3.642187 1.357450 8.551815 4.416295 43 F 3.641975 4.133064 2.379830 6.953527 6.259389 44 F 3.647754 4.216325 3.645149 5.139007 5.639434 45 F 6.337215 6.766603 5.652159 3.000672 7.398855 46 F 8.212398 9.270690 8.834033 3.025139 11.006980 47 F 10.059563 10.003667 8.718201 5.469449 9.097383 48 F 10.130809 10.447711 9.224389 3.198615 10.378049 31 32 33 34 35 31 S 0.000000 32 S 7.103013 0.000000 33 F 5.167107 9.496591 0.000000 34 F 3.041603 8.694595 2.726613 0.000000 35 F 9.888389 10.173965 6.105933 8.431704 0.000000 36 F 3.826030 5.161873 4.513034 3.831032 7.244412 37 F 5.854601 3.040039 6.765550 6.506265 7.370798 38 F 8.304589 4.454231 8.451009 8.321713 8.153472 39 F 9.564899 6.294296 8.312835 9.042889 6.155837 40 F 5.905187 2.988578 9.708033 8.105159 11.990947 41 F 3.875520 5.133002 8.286387 6.158295 11.906011 42 F 2.978312 6.365611 5.489337 4.766552 8.578696 43 F 5.127064 7.429248 4.765743 5.489889 6.316997 44 F 5.625984 6.039349 4.362582 5.266122 4.767589 45 F 7.538197 4.960362 7.069059 7.805196 5.487357 46 F 11.090562 9.563559 8.260281 10.209353 2.719825 47 F 9.679497 3.162346 10.921011 10.820962 9.707849 48 F 10.788826 5.463382 10.820903 11.392342 8.104897 36 37 38 39 40 36 F 0.000000 37 F 2.717010 0.000000 38 F 4.738839 3.180432 0.000000 39 F 5.770333 4.329563 2.721201 0.000000 40 F 5.487355 4.767589 6.317166 8.578796 0.000000 41 F 4.766239 5.487536 7.248350 9.400813 2.719818 42 F 4.122895 5.100357 8.165581 8.898716 6.155152 43 F 4.768013 5.434952 8.305259 8.165646 8.152914 44 F 2.913011 3.214544 5.435411 5.100814 7.370728 45 F 4.626232 2.912979 4.768210 4.123126 7.244390 46 F 8.077349 7.232809 7.695085 5.336842 11.906043 47 F 7.068783 4.362300 4.765747 5.489337 6.105789 48 F 7.804901 5.265863 5.489883 4.766559 8.431589 41 42 43 44 45 41 F 0.000000 42 F 5.336323 0.000000 43 F 7.694702 2.721223 0.000000 44 F 7.232751 4.329365 3.180107 0.000000 45 F 8.077337 5.770096 4.738459 2.717001 0.000000 46 F 12.430567 9.400672 7.248101 5.487533 4.766240 47 F 8.260075 8.311846 8.449948 6.765156 4.512622 48 F 10.209155 9.042050 8.320708 6.505837 3.830551 46 47 48 46 F 0.000000 47 F 8.286264 0.000000 48 F 6.158093 2.726604 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.94D-05 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 6 0 3.454699 3.085804 -0.494380 2 6 0 3.550086 1.259704 1.592925 3 6 0 2.603110 3.271993 0.599218 4 6 0 4.332731 1.994731 -0.547931 5 6 0 4.381006 1.058443 0.490056 6 6 0 2.673121 2.354683 1.648302 7 16 0 1.490071 4.656712 0.705089 8 16 0 5.482210 -0.338978 0.458866 9 6 0 3.390096 -2.163021 -0.611195 10 6 0 1.078069 -3.527335 0.332038 11 6 0 3.476615 -3.462780 -0.109064 12 6 0 2.131285 -1.555717 -0.639344 13 6 0 0.995318 -2.222087 -0.162042 14 6 0 2.333733 -4.138574 0.352193 15 6 0 -1.078086 3.527294 -0.332067 16 6 0 -3.390067 2.162986 0.611286 17 6 0 -2.333761 4.138503 -0.352235 18 6 0 -0.995295 2.222076 0.162096 19 6 0 -2.131236 1.555712 0.639455 20 6 0 -3.476624 3.462709 0.109084 21 16 0 -0.336250 -4.376458 1.004158 22 16 0 -1.490078 -4.656656 -0.705255 23 6 0 -2.603108 -3.271933 -0.599325 24 6 0 -4.381016 -1.058408 -0.490020 25 6 0 -2.672966 -2.354431 -1.648265 26 6 0 -3.454844 -3.085943 0.494180 27 6 0 -4.332890 -1.994869 0.547803 28 6 0 -3.549932 -1.259472 -1.592814 29 16 0 4.818173 -1.316383 -1.255263 30 16 0 -4.818098 1.316320 1.255420 31 16 0 -5.482255 0.338986 -0.458709 32 16 0 0.336199 4.376404 -1.004275 33 9 0 -3.428341 -3.966819 1.526357 34 9 0 -5.136909 -1.844467 1.630458 35 9 0 2.465349 -5.402009 0.828462 36 9 0 -1.999567 0.295203 1.124791 37 9 0 0.201837 1.583382 0.188541 38 9 0 1.872281 2.503510 2.733759 39 9 0 3.571165 0.380466 2.626929 40 9 0 -2.465421 5.401905 -0.828576 41 9 0 -4.676359 4.093529 0.064351 42 9 0 -3.570872 -0.380033 -2.626651 43 9 0 -1.871952 -2.503069 -2.733620 44 9 0 -0.201794 -1.583358 -0.188471 45 9 0 1.999645 -0.295176 -1.124604 46 9 0 4.676337 -4.093625 -0.064350 47 9 0 3.428035 3.966486 -1.526720 48 9 0 5.136586 1.844125 -1.630682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573623 0.0470999 0.0294874 Leave Link 202 at Mon Sep 24 19:11:09 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 272 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 208 alpha electrons 208 beta electrons nuclear repulsion energy 9050.3665161338 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Sep 24 19:11:09 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 1.76D-01 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Leave Link 302 at Mon Sep 24 19:11:10 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 24 19:11:10 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/edumont/3616648/Gau-31407.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000008 0.000034 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Sep 24 19:11:10 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261990834 LenY= 261916409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -5611.76971905679 DIIS: error= 3.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5611.76971905679 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=8.10D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 E= -5611.76971968915 Delta-E= -0.000000632361 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5611.76971968915 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D+00 0.149D+01 Coeff: -0.487D+00 0.149D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=4.68D-05 DE=-6.32D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 1.00D+00 1.53D+00 E= -5611.76971978792 Delta-E= -0.000000098767 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5611.76971978792 IErMin= 3 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00-0.441D+00 0.131D+01 Coeff: 0.126D+00-0.441D+00 0.131D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=8.00D-06 DE=-9.88D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 8.37D-08 CP: 1.00D+00 1.56D+00 1.51D+00 E= -5611.76971979005 Delta-E= -0.000000002128 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5611.76971979005 IErMin= 4 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 6.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.980D-03-0.272D+00 0.127D+01 Coeff: 0.376D-02-0.980D-03-0.272D+00 0.127D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=2.50D-06 DE=-2.13D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.57D+00 1.67D+00 1.40D+00 E= -5611.76971979016 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5611.76971979016 IErMin= 5 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.395D-01-0.165D+00 0.207D+00 0.929D+00 Coeff: -0.107D-01 0.395D-01-0.165D+00 0.207D+00 0.929D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=5.72D-07 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.07D-09 CP: 1.00D+00 1.57D+00 1.69D+00 1.62D+00 1.04D+00 E= -5611.76971979027 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5611.76971979027 IErMin= 6 ErrMin= 4.46D-08 ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 5.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03-0.529D-03 0.317D-01-0.142D+00-0.186D-01 0.113D+01 Coeff: -0.224D-03-0.529D-03 0.317D-01-0.142D+00-0.186D-01 0.113D+01 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=1.98D-07 DE=-1.04D-10 OVMax= 0.00D+00 SCF Done: E(RHF) = -5611.76971979 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0118 KE= 5.546206914938D+03 PE=-3.142583626010D+04 EE= 1.121749310924D+04 Leave Link 502 at Mon Sep 24 19:11:38 2018, MaxMem= 262144000 cpu: 27.0 elap: 27.5 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Mon Sep 24 19:11:38 2018, MaxMem= 262144000 cpu: 0.2 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Sep 24 19:11:38 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Sep 24 19:12:07 2018, MaxMem= 262144000 cpu: 29.0 elap: 29.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l716.exe) Dipole =-6.77451463D-06-8.38692163D-06-1.89983709D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007167 0.000000738 0.000002544 2 6 -0.000007927 0.000002617 0.000004138 3 6 -0.000000722 -0.000001443 -0.000001372 4 6 0.000007499 0.000000448 -0.000001856 5 6 -0.000000022 -0.000003530 -0.000000671 6 6 0.000007947 0.000003474 0.000001669 7 16 -0.000000475 -0.000002626 -0.000001953 8 16 0.000000410 -0.000000501 -0.000001883 9 6 0.000004615 0.000001494 -0.000001264 10 6 0.000003966 0.000001426 -0.000001049 11 6 -0.000000731 -0.000001253 -0.000004322 12 6 -0.000004826 0.000000281 0.000007293 13 6 -0.000003961 -0.000003118 -0.000005123 14 6 0.000001382 0.000001907 0.000005117 15 6 -0.000003315 -0.000001119 0.000000675 16 6 0.000001019 0.000000360 0.000000106 17 6 -0.000001599 -0.000001027 -0.000001690 18 6 0.000003392 0.000002024 0.000002747 19 6 0.000003319 -0.000000269 -0.000004390 20 6 -0.000001252 -0.000000126 0.000002195 21 16 -0.000001686 -0.000001402 0.000000421 22 16 0.000000072 0.000000855 0.000000409 23 6 0.000001498 -0.000000081 0.000001146 24 6 -0.000001378 -0.000000591 0.000000917 25 6 -0.000000063 0.000000530 -0.000003636 26 6 -0.000000815 -0.000000571 0.000001081 27 6 0.000002921 -0.000000382 0.000000880 28 6 -0.000001683 -0.000000330 -0.000002287 29 16 -0.000000845 -0.000000372 0.000000896 30 16 -0.000000531 -0.000001259 0.000000706 31 16 0.000000058 0.000000845 -0.000001410 32 16 0.000001605 0.000001475 0.000000187 33 9 -0.000000667 0.000000302 -0.000001513 34 9 -0.000000183 0.000000819 -0.000000859 35 9 -0.000001613 -0.000001295 -0.000000894 36 9 -0.000001357 -0.000001206 0.000000616 37 9 -0.000001790 -0.000000266 0.000000436 38 9 0.000000596 -0.000001634 -0.000000853 39 9 -0.000000119 -0.000000437 -0.000000899 40 9 0.000001322 0.000000912 0.000000188 41 9 0.000001232 -0.000000084 -0.000000528 42 9 0.000001581 -0.000000003 0.000001000 43 9 -0.000001433 0.000000945 0.000001755 44 9 0.000001410 0.000000558 0.000000242 45 9 0.000001565 0.000000923 -0.000000760 46 9 -0.000001177 0.000000048 0.000000796 47 9 0.000001058 0.000000853 0.000000482 48 9 -0.000001129 0.000001089 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007947 RMS 0.000002245 Leave Link 716 at Mon Sep 24 19:12:07 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005550 RMS 0.000001211 Search for a local minimum. Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12113D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 17 DE= -7.45D-09 DEPred=-6.51D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.79D-04 DXMaxT set to 5.50D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00217 0.00484 0.00579 0.00810 0.00946 Eigenvalues --- 0.01451 0.01596 0.01730 0.01810 0.01836 Eigenvalues --- 0.01841 0.01851 0.01895 0.01929 0.01953 Eigenvalues --- 0.01986 0.02014 0.02050 0.02056 0.02067 Eigenvalues --- 0.02068 0.02074 0.02080 0.02081 0.02082 Eigenvalues --- 0.02086 0.02091 0.02094 0.02100 0.02104 Eigenvalues --- 0.02105 0.02113 0.02121 0.02150 0.02191 Eigenvalues --- 0.02268 0.02682 0.02849 0.02925 0.03189 Eigenvalues --- 0.03553 0.03696 0.07298 0.09367 0.13105 Eigenvalues --- 0.14530 0.15385 0.17991 0.21840 0.22277 Eigenvalues --- 0.22988 0.24389 0.24889 0.24975 0.24989 Eigenvalues --- 0.24991 0.24993 0.24994 0.24995 0.24995 Eigenvalues --- 0.24996 0.24996 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 --- 0.25004 0.25007 0.25050 0.25068 0.25096 Eigenvalues --- 0.25158 0.25198 0.25468 0.25611 0.25718 Eigenvalues --- 0.26129 0.26644 0.27769 0.28181 0.28543 Eigenvalues --- 0.28628 0.28753 0.28813 0.28982 0.29322 Eigenvalues --- 0.30779 0.32396 0.37967 0.40913 0.41167 Eigenvalues --- 0.41622 0.41647 0.41710 0.41784 0.41984 Eigenvalues --- 0.42245 0.44840 0.44919 0.44963 0.44985 Eigenvalues --- 0.45089 0.45137 0.45274 0.45373 0.45406 Eigenvalues --- 0.45597 0.45643 0.46246 0.46419 0.46593 Eigenvalues --- 0.48947 0.52695 0.58738 0.59035 0.59080 Eigenvalues --- 0.59158 0.59175 0.59313 0.59424 0.59486 Eigenvalues --- 0.59530 0.59545 0.59564 0.59639 0.59700 Eigenvalues --- 0.59814 0.60391 0.62538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.26003633D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.45D-09 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2348843005D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.75D-09 Info= 0 Equed=N FErr= 2.94D-13 BErr= 8.38D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.10D-09 Info= 0 Equed=N FErr= 1.61D-13 BErr= 9.24D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.12D-09 Info= 0 Equed=N FErr= 1.30D-13 BErr= 8.51D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.55D-08 Info= 0 Equed=N FErr= 5.87D-14 BErr= 6.23D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.69D-08 Info= 0 Equed=N FErr= 3.17D-14 BErr= 9.88D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.93D-08 Info= 0 Equed=N FErr= 1.63D-14 BErr= 3.94D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.17D-08 Info= 0 Equed=N FErr= 1.39D-14 BErr= 8.63D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 5.68D-08 Info= 0 Equed=N FErr= 2.59D-15 BErr= 4.32D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 2.03D-07 Info= 0 Equed=N FErr= 1.54D-15 BErr= 4.00D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17704 -0.17704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.46D-04 DCOld= 1.00D+10 DXMaxT= 5.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64280 -0.00000 0.00000 -0.00001 -0.00001 2.64279 R2 2.64848 0.00000 -0.00000 0.00001 0.00001 2.64849 R3 2.56477 -0.00000 -0.00000 -0.00000 -0.00000 2.56477 R4 2.63700 0.00000 -0.00000 0.00001 0.00001 2.63701 R5 2.65311 -0.00001 0.00000 -0.00001 -0.00001 2.65310 R6 2.56521 -0.00000 -0.00000 0.00000 0.00000 2.56521 R7 2.63679 0.00000 -0.00000 0.00001 0.00001 2.63679 R8 3.36324 -0.00000 0.00000 -0.00000 -0.00000 3.36324 R9 2.64317 -0.00000 0.00000 -0.00001 -0.00001 2.64317 R10 2.56420 -0.00000 0.00000 -0.00000 -0.00000 2.56419 R11 3.36265 -0.00000 -0.00000 0.00000 0.00000 3.36266 R12 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R13 3.93314 -0.00000 0.00000 -0.00001 -0.00000 3.93313 R14 3.93431 -0.00000 -0.00000 0.00000 0.00000 3.93431 R15 2.63818 -0.00000 0.00000 -0.00001 -0.00000 2.63818 R16 2.64171 0.00000 -0.00000 0.00001 0.00001 2.64172 R17 3.36510 -0.00000 -0.00000 0.00000 0.00000 3.36511 R18 2.64199 0.00000 -0.00000 0.00001 0.00001 2.64200 R19 2.63934 -0.00000 0.00000 -0.00001 -0.00000 2.63934 R20 3.36618 -0.00000 0.00000 -0.00000 -0.00000 3.36618 R21 2.65615 0.00000 -0.00000 0.00001 0.00001 2.65615 R22 2.56286 -0.00000 -0.00000 -0.00000 -0.00000 2.56286 R23 2.64716 -0.00000 0.00000 -0.00001 -0.00001 2.64715 R24 2.56458 -0.00000 -0.00000 -0.00000 -0.00000 2.56458 R25 2.56457 -0.00000 -0.00000 -0.00000 -0.00000 2.56457 R26 2.56364 -0.00000 -0.00000 -0.00000 -0.00000 2.56364 R27 2.63933 -0.00000 -0.00000 -0.00000 -0.00000 2.63933 R28 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R29 3.36618 -0.00000 0.00000 -0.00000 -0.00000 3.36618 R30 2.64172 0.00000 0.00000 0.00000 0.00000 2.64172 R31 2.63817 0.00000 -0.00000 0.00000 -0.00000 2.63817 R32 3.36510 -0.00000 0.00000 -0.00000 -0.00000 3.36510 R33 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R34 2.56364 -0.00000 -0.00000 -0.00000 -0.00000 2.56364 R35 2.64715 -0.00000 -0.00000 -0.00000 -0.00001 2.64714 R36 2.56457 -0.00000 -0.00000 -0.00000 -0.00000 2.56457 R37 2.56458 -0.00000 -0.00000 -0.00000 -0.00000 2.56458 R38 2.56286 -0.00000 -0.00000 0.00000 -0.00000 2.56286 R39 3.93314 -0.00000 -0.00000 -0.00000 -0.00001 3.93313 R40 3.36324 -0.00000 0.00000 -0.00000 -0.00000 3.36324 R41 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R42 2.64278 -0.00000 0.00000 -0.00000 -0.00000 2.64278 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64316 R44 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R45 3.36266 -0.00000 -0.00000 -0.00000 -0.00000 3.36266 R46 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R47 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R48 2.64851 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R49 2.56476 -0.00000 0.00000 0.00000 0.00000 2.56477 R50 2.56419 0.00000 0.00000 0.00000 0.00000 2.56419 R51 2.56521 -0.00000 -0.00000 0.00000 -0.00000 2.56521 R52 3.93432 -0.00000 -0.00000 -0.00001 -0.00001 3.93431 A1 2.11181 -0.00000 0.00000 -0.00000 0.00000 2.11181 A2 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A3 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A4 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A5 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A6 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A7 2.05992 0.00000 -0.00000 0.00000 0.00000 2.05992 A8 2.13048 -0.00000 -0.00000 -0.00002 -0.00002 2.13046 A9 2.09226 0.00000 0.00000 0.00001 0.00002 2.09228 A10 2.11109 -0.00000 -0.00000 -0.00000 -0.00000 2.11109 A11 2.08063 -0.00000 -0.00000 -0.00000 -0.00000 2.08063 A12 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A13 2.05943 0.00000 -0.00000 0.00000 0.00000 2.05943 A14 2.08934 0.00000 -0.00000 0.00001 0.00001 2.08935 A15 2.13417 -0.00000 0.00000 -0.00001 -0.00001 2.13415 A16 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A17 2.07794 0.00000 -0.00000 0.00000 0.00000 2.07794 A18 2.09400 0.00000 0.00000 -0.00000 0.00000 2.09400 A19 1.76509 -0.00000 0.00000 -0.00001 -0.00001 1.76508 A20 1.75761 -0.00000 -0.00000 -0.00001 -0.00001 1.75760 A21 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 A22 2.12120 -0.00000 -0.00001 0.00001 -0.00000 2.12120 A23 2.10403 -0.00000 0.00001 -0.00001 0.00000 2.10403 A24 2.05657 0.00000 0.00000 0.00000 0.00001 2.05657 A25 2.13103 -0.00000 -0.00000 -0.00000 -0.00001 2.13102 A26 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A27 2.11212 -0.00000 0.00000 -0.00000 -0.00000 2.11212 A28 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A29 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A30 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11379 A31 2.09216 -0.00000 0.00000 -0.00001 -0.00000 2.09215 A32 2.07719 0.00000 0.00000 0.00001 0.00001 2.07719 A33 2.11359 0.00000 0.00000 -0.00000 -0.00000 2.11359 A34 2.09266 -0.00000 -0.00000 -0.00000 -0.00001 2.09265 A35 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A36 2.11281 -0.00000 -0.00000 -0.00000 -0.00000 2.11281 A37 2.09424 0.00000 -0.00000 0.00000 0.00000 2.09424 A38 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A39 2.05657 0.00000 0.00000 0.00000 0.00001 2.05657 A40 2.09411 0.00000 0.00001 -0.00000 0.00001 2.09412 A41 2.13103 -0.00000 -0.00001 -0.00000 -0.00001 2.13101 A42 2.05727 0.00000 0.00000 0.00000 0.00001 2.05727 A43 2.10401 0.00000 0.00001 0.00000 0.00001 2.10402 A44 2.12122 -0.00000 -0.00001 -0.00001 -0.00001 2.12121 A45 2.11281 -0.00000 -0.00000 -0.00000 -0.00001 2.11281 A46 2.09424 0.00000 0.00000 0.00000 0.00000 2.09425 A47 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A48 2.11359 0.00000 0.00000 -0.00000 0.00000 2.11359 A49 2.09265 -0.00000 -0.00000 -0.00000 -0.00001 2.09265 A50 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A51 2.11380 -0.00000 -0.00000 -0.00000 -0.00001 2.11379 A52 2.09215 -0.00000 -0.00000 -0.00000 -0.00000 2.09215 A53 2.07719 0.00000 0.00000 0.00000 0.00001 2.07720 A54 2.11212 -0.00000 -0.00000 -0.00000 -0.00000 2.11212 A55 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A56 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A57 1.76648 0.00000 0.00000 0.00000 0.00000 1.76648 A58 1.76508 -0.00000 0.00001 -0.00001 -0.00000 1.76508 A59 2.09228 0.00000 -0.00001 0.00001 -0.00000 2.09228 A60 2.13045 -0.00000 0.00001 -0.00001 0.00000 2.13045 A61 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 A62 2.05943 -0.00000 -0.00000 0.00000 -0.00000 2.05943 A63 2.13414 0.00000 0.00000 -0.00000 0.00000 2.13414 A64 2.08936 -0.00000 -0.00000 0.00000 -0.00000 2.08936 A65 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A66 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A67 2.07796 -0.00000 -0.00000 -0.00000 -0.00001 2.07795 A68 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A69 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09030 A70 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A71 2.11109 0.00000 0.00000 -0.00000 0.00000 2.11109 A72 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A73 2.08063 -0.00000 -0.00000 -0.00000 -0.00000 2.08063 A74 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A75 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A76 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A77 1.75300 -0.00000 -0.00000 0.00000 -0.00000 1.75300 A78 1.75300 -0.00000 0.00000 -0.00000 -0.00000 1.75300 A79 1.75759 -0.00000 0.00000 -0.00000 -0.00000 1.75759 A80 1.76648 -0.00000 -0.00000 0.00000 -0.00000 1.76648 D1 0.02277 -0.00000 -0.00000 -0.00003 -0.00003 0.02273 D2 3.12953 -0.00000 0.00000 -0.00003 -0.00003 3.12950 D3 -3.12716 -0.00000 -0.00000 -0.00002 -0.00002 -3.12718 D4 -0.02040 -0.00000 -0.00000 -0.00001 -0.00001 -0.02041 D5 0.00222 0.00000 0.00000 0.00001 0.00001 0.00223 D6 3.13374 0.00000 -0.00000 0.00003 0.00003 3.13376 D7 -3.13109 -0.00000 0.00001 -0.00001 -0.00000 -3.13109 D8 0.00044 0.00000 -0.00000 0.00002 0.00002 0.00045 D9 0.02099 -0.00000 0.00001 -0.00002 -0.00001 0.02098 D10 3.13873 -0.00000 -0.00000 -0.00002 -0.00002 3.13870 D11 -3.13399 0.00000 -0.00000 0.00002 0.00001 -3.13397 D12 -0.01625 -0.00000 -0.00001 0.00001 0.00000 -0.01624 D13 0.00404 -0.00000 -0.00001 -0.00001 -0.00001 0.00403 D14 3.12900 0.00000 -0.00000 0.00002 0.00001 3.12901 D15 -3.12430 -0.00000 0.00000 -0.00004 -0.00004 -3.12433 D16 0.00066 -0.00000 0.00000 -0.00002 -0.00001 0.00065 D17 -0.02584 0.00000 0.00000 0.00003 0.00004 -0.02580 D18 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D19 -3.13339 0.00000 0.00000 0.00003 0.00003 -3.13337 D20 0.02499 0.00000 -0.00000 0.00000 0.00000 0.02499 D21 1.03418 0.00000 0.00003 0.00005 0.00008 1.03426 D22 -2.14287 0.00000 0.00003 0.00005 0.00008 -2.14278 D23 -0.02405 0.00000 -0.00001 0.00002 0.00001 -0.02404 D24 -3.14114 0.00000 0.00000 0.00002 0.00002 -3.14112 D25 3.12767 -0.00000 0.00000 -0.00001 -0.00000 3.12767 D26 0.01059 0.00000 0.00001 -0.00000 0.00001 0.01059 D27 2.10761 -0.00000 -0.00001 -0.00007 -0.00008 2.10753 D28 -1.05889 -0.00000 -0.00002 -0.00008 -0.00009 -1.05899 D29 1.68593 -0.00000 -0.00002 -0.00004 -0.00006 1.68588 D30 -1.40140 -0.00000 -0.00002 0.00001 -0.00001 -1.40141 D31 0.00085 0.00000 0.00001 -0.00001 -0.00001 0.00085 D32 3.13940 -0.00000 -0.00000 -0.00000 -0.00000 3.13940 D33 -3.10116 0.00000 0.00001 -0.00000 0.00001 -3.10115 D34 0.03739 0.00000 0.00000 0.00001 0.00001 0.03740 D35 0.01519 -0.00000 -0.00000 0.00002 0.00001 0.01520 D36 -3.13662 -0.00000 0.00001 -0.00001 0.00000 -3.13662 D37 3.11761 -0.00000 -0.00001 0.00001 -0.00000 3.11760 D38 -0.03421 -0.00000 0.00000 -0.00002 -0.00001 -0.03422 D39 -1.60231 0.00000 -0.00005 -0.00001 -0.00006 -1.60236 D40 1.57992 0.00000 -0.00005 0.00001 -0.00004 1.57988 D41 0.01577 -0.00000 -0.00001 -0.00000 -0.00001 0.01576 D42 -3.13018 0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D43 3.09888 0.00000 -0.00000 0.00000 -0.00000 3.09888 D44 -0.04706 0.00000 0.00000 0.00000 0.00000 -0.04706 D45 0.00027 -0.00000 0.00001 0.00001 0.00001 0.00029 D46 3.13614 0.00000 0.00000 -0.00000 0.00000 3.13615 D47 -3.08413 -0.00000 0.00001 0.00000 0.00001 -3.08412 D48 0.05174 0.00000 0.00000 -0.00000 -0.00000 0.05174 D49 1.20053 0.00000 0.00003 0.00003 0.00006 1.20059 D50 -2.00076 0.00000 0.00003 0.00003 0.00006 -2.00070 D51 -0.00862 0.00000 -0.00001 0.00000 -0.00001 -0.00863 D52 3.13864 -0.00000 -0.00000 0.00001 0.00000 3.13864 D53 3.13599 0.00000 -0.00000 -0.00001 -0.00001 3.13598 D54 0.00006 -0.00000 0.00000 -0.00001 -0.00000 0.00006 D55 -0.02403 0.00000 0.00000 -0.00001 -0.00001 -0.02404 D56 3.12187 0.00000 -0.00000 -0.00001 -0.00001 3.12186 D57 3.12770 0.00000 -0.00001 0.00001 0.00001 3.12770 D58 -0.00958 0.00000 -0.00001 0.00001 0.00000 -0.00958 D59 -0.00028 0.00000 -0.00001 0.00001 -0.00000 -0.00028 D60 -3.13615 -0.00000 -0.00000 0.00001 0.00000 -3.13615 D61 3.08412 0.00000 -0.00000 0.00001 0.00000 3.08412 D62 -0.05175 -0.00000 0.00000 0.00001 0.00001 -0.05174 D63 -0.01576 -0.00000 0.00001 -0.00001 -0.00000 -0.01576 D64 3.13018 -0.00000 -0.00000 0.00000 0.00000 3.13018 D65 -3.09887 -0.00000 0.00000 -0.00001 -0.00001 -3.09888 D66 0.04707 -0.00000 -0.00001 0.00000 -0.00000 0.04706 D67 2.00078 -0.00000 -0.00007 -0.00005 -0.00011 2.00067 D68 -1.20052 -0.00000 -0.00006 -0.00005 -0.00011 -1.20063 D69 -0.01520 0.00000 0.00000 0.00000 0.00001 -0.01519 D70 3.13662 0.00000 -0.00000 0.00001 0.00001 3.13663 D71 -3.11762 0.00000 0.00000 0.00001 0.00002 -3.11760 D72 0.03420 0.00000 -0.00000 0.00002 0.00002 0.03422 D73 -0.00084 -0.00000 -0.00001 -0.00001 -0.00001 -0.00085 D74 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D75 3.10117 -0.00000 -0.00001 -0.00001 -0.00002 3.10115 D76 -0.03738 -0.00000 -0.00000 -0.00002 -0.00002 -0.03740 D77 -1.58003 -0.00000 0.00006 0.00005 0.00012 -1.57992 D78 1.60219 -0.00000 0.00006 0.00006 0.00012 1.60231 D79 0.00862 -0.00000 0.00001 0.00000 0.00001 0.00863 D80 -3.13599 -0.00000 0.00000 0.00001 0.00001 -3.13598 D81 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D82 -0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00006 D83 0.02403 -0.00000 -0.00000 0.00000 0.00000 0.02403 D84 -3.12770 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D85 -3.12187 -0.00000 0.00000 -0.00001 -0.00000 -3.12187 D86 0.00958 -0.00000 0.00001 -0.00002 -0.00001 0.00957 D87 -1.68594 0.00000 0.00002 0.00003 0.00005 -1.68590 D88 2.14271 0.00000 0.00001 0.00006 0.00006 2.14277 D89 -1.03435 0.00000 0.00000 0.00009 0.00009 -1.03426 D90 3.13338 -0.00000 -0.00000 -0.00000 -0.00001 3.13337 D91 -0.02501 0.00000 -0.00001 0.00005 0.00004 -0.02497 D92 0.02583 -0.00000 -0.00000 -0.00003 -0.00003 0.02580 D93 -3.13256 0.00000 -0.00000 0.00002 0.00001 -3.13254 D94 -3.12952 0.00000 0.00000 0.00001 0.00001 -3.12951 D95 0.02039 0.00000 -0.00000 0.00004 0.00004 0.02043 D96 -0.02276 0.00000 0.00000 0.00003 0.00004 -0.02273 D97 3.12715 0.00000 -0.00001 0.00007 0.00006 3.12721 D98 0.02405 -0.00000 0.00001 -0.00003 -0.00002 0.02403 D99 -3.12766 -0.00000 0.00001 -0.00007 -0.00005 -3.12771 D100 3.14112 -0.00000 -0.00000 0.00001 0.00000 3.14113 D101 -0.01058 -0.00000 -0.00000 -0.00003 -0.00003 -0.01061 D102 -0.02099 0.00000 -0.00001 0.00003 0.00002 -0.02096 D103 3.13400 -0.00000 -0.00000 -0.00002 -0.00002 3.13398 D104 -3.13871 0.00000 0.00000 -0.00001 -0.00000 -3.13872 D105 0.01627 -0.00000 0.00001 -0.00005 -0.00004 0.01623 D106 1.05915 -0.00000 0.00001 -0.00012 -0.00011 1.05904 D107 -2.10737 -0.00000 -0.00000 -0.00008 -0.00009 -2.10745 D108 -0.00404 0.00000 0.00001 -0.00000 0.00001 -0.00403 D109 3.12429 0.00000 -0.00000 0.00005 0.00004 3.12433 D110 -3.12899 -0.00000 0.00001 -0.00005 -0.00004 -3.12903 D111 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D112 -0.00221 -0.00000 -0.00001 -0.00000 -0.00001 -0.00222 D113 -3.13375 0.00000 -0.00001 0.00003 0.00003 -3.13373 D114 3.13111 -0.00000 0.00000 -0.00004 -0.00003 3.13107 D115 -0.00043 -0.00000 0.00000 -0.00000 0.00000 -0.00043 D116 1.40138 -0.00000 0.00001 0.00002 0.00004 1.40142 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.230484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4015 -DE/DX = 0.0 ! ! R3 R(1,47) 1.3572 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3954 -DE/DX = 0.0 ! ! R5 R(2,6) 1.404 -DE/DX = 0.0 ! ! R6 R(2,39) 1.3574 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3953 -DE/DX = 0.0 ! ! R8 R(3,7) 1.7798 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R10 R(4,48) 1.3569 -DE/DX = 0.0 ! ! R11 R(5,8) 1.7794 -DE/DX = 0.0 ! ! R12 R(6,38) 1.3571 -DE/DX = 0.0 ! ! R13 R(7,32) 2.0813 -DE/DX = 0.0 ! ! R14 R(8,29) 2.0819 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3961 -DE/DX = 0.0 ! ! R16 R(9,12) 1.3979 -DE/DX = 0.0 ! ! R17 R(9,29) 1.7807 -DE/DX = 0.0 ! ! R18 R(10,13) 1.3981 -DE/DX = 0.0 ! ! R19 R(10,14) 1.3967 -DE/DX = 0.0 ! ! R20 R(10,21) 1.7813 -DE/DX = 0.0 ! ! R21 R(11,14) 1.4056 -DE/DX = 0.0 ! ! R22 R(11,46) 1.3562 -DE/DX = 0.0 ! ! R23 R(12,13) 1.4008 -DE/DX = 0.0 ! ! R24 R(12,45) 1.3571 -DE/DX = 0.0 ! ! R25 R(13,44) 1.3571 -DE/DX = 0.0 ! ! R26 R(14,35) 1.3566 -DE/DX = 0.0 ! ! R27 R(15,17) 1.3967 -DE/DX = 0.0 ! ! R28 R(15,18) 1.3981 -DE/DX = 0.0 ! ! R29 R(15,32) 1.7813 -DE/DX = 0.0 ! ! R30 R(16,19) 1.3979 -DE/DX = 0.0 ! ! R31 R(16,20) 1.3961 -DE/DX = 0.0 ! ! R32 R(16,30) 1.7807 -DE/DX = 0.0 ! ! R33 R(17,20) 1.4056 -DE/DX = 0.0 ! ! R34 R(17,40) 1.3566 -DE/DX = 0.0 ! ! R35 R(18,19) 1.4008 -DE/DX = 0.0 ! ! R36 R(18,37) 1.3571 -DE/DX = 0.0 ! ! R37 R(19,36) 1.3571 -DE/DX = 0.0 ! ! R38 R(20,41) 1.3562 -DE/DX = 0.0 ! ! R39 R(21,22) 2.0813 -DE/DX = 0.0 ! ! R40 R(22,23) 1.7798 -DE/DX = 0.0 ! ! R41 R(23,25) 1.3953 -DE/DX = 0.0 ! ! R42 R(23,26) 1.3985 -DE/DX = 0.0 ! ! R43 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(24,28) 1.3955 -DE/DX = 0.0 ! ! R45 R(24,31) 1.7794 -DE/DX = 0.0 ! ! R46 R(25,28) 1.404 -DE/DX = 0.0 ! ! R47 R(25,43) 1.3571 -DE/DX = 0.0 ! ! R48 R(26,27) 1.4015 -DE/DX = 0.0 ! ! R49 R(26,33) 1.3572 -DE/DX = 0.0 ! ! R50 R(27,34) 1.3569 -DE/DX = 0.0 ! ! R51 R(28,42) 1.3574 -DE/DX = 0.0 ! ! R52 R(30,31) 2.082 -DE/DX = 0.0 ! ! A1 A(3,1,4) 120.9979 -DE/DX = 0.0 ! ! A2 A(3,1,47) 119.7649 -DE/DX = 0.0 ! ! A3 A(4,1,47) 119.2355 -DE/DX = 0.0 ! ! A4 A(5,2,6) 121.0377 -DE/DX = 0.0 ! ! A5 A(5,2,39) 119.9574 -DE/DX = 0.0 ! ! A6 A(6,2,39) 119.0006 -DE/DX = 0.0 ! ! A7 A(1,3,6) 118.0248 -DE/DX = 0.0 ! ! A8 A(1,3,7) 122.0675 -DE/DX = 0.0 ! ! A9 A(6,3,7) 119.8777 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.9566 -DE/DX = 0.0 ! ! A11 A(1,4,48) 119.2115 -DE/DX = 0.0 ! ! A12 A(5,4,48) 119.8294 -DE/DX = 0.0 ! ! A13 A(2,5,4) 117.9964 -DE/DX = 0.0 ! ! A14 A(2,5,8) 119.7102 -DE/DX = 0.0 ! ! A15 A(4,5,8) 122.2787 -DE/DX = 0.0 ! ! A16 A(2,6,3) 120.9585 -DE/DX = 0.0 ! ! A17 A(2,6,38) 119.0573 -DE/DX = 0.0 ! ! A18 A(3,6,38) 119.9773 -DE/DX = 0.0 ! ! A19 A(3,7,32) 101.1321 -DE/DX = 0.0 ! ! A20 A(5,8,29) 100.7036 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.8728 -DE/DX = 0.0 ! ! A22 A(11,9,29) 121.536 -DE/DX = 0.0 ! ! A23 A(12,9,29) 120.5519 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.8326 -DE/DX = 0.0 ! ! A25 A(13,10,21) 122.0989 -DE/DX = 0.0 ! ! A26 A(14,10,21) 119.9837 -DE/DX = 0.0 ! ! A27 A(9,11,14) 121.0155 -DE/DX = 0.0 ! ! A28 A(9,11,46) 119.9833 -DE/DX = 0.0 ! ! A29 A(14,11,46) 119.001 -DE/DX = 0.0 ! ! A30 A(9,12,13) 121.1117 -DE/DX = 0.0 ! ! A31 A(9,12,45) 119.8718 -DE/DX = 0.0 ! ! A32 A(13,12,45) 119.014 -DE/DX = 0.0 ! ! A33 A(10,13,12) 121.0998 -DE/DX = 0.0 ! ! A34 A(10,13,44) 119.9004 -DE/DX = 0.0 ! ! A35 A(12,13,44) 118.9994 -DE/DX = 0.0 ! ! A36 A(10,14,11) 121.0551 -DE/DX = 0.0 ! ! A37 A(10,14,35) 119.991 -DE/DX = 0.0 ! ! A38 A(11,14,35) 118.953 -DE/DX = 0.0 ! ! A39 A(17,15,18) 117.8327 -DE/DX = 0.0 ! ! A40 A(17,15,32) 119.9837 -DE/DX = 0.0 ! ! A41 A(18,15,32) 122.0989 -DE/DX = 0.0 ! ! A42 A(19,16,20) 117.8728 -DE/DX = 0.0 ! ! A43 A(19,16,30) 120.5508 -DE/DX = 0.0 ! ! A44 A(20,16,30) 121.5371 -DE/DX = 0.0 ! ! A45 A(15,17,20) 121.0552 -DE/DX = 0.0 ! ! A46 A(15,17,40) 119.9914 -DE/DX = 0.0 ! ! A47 A(20,17,40) 118.9527 -DE/DX = 0.0 ! ! A48 A(15,18,19) 121.0997 -DE/DX = 0.0 ! ! A49 A(15,18,37) 119.9001 -DE/DX = 0.0 ! ! A50 A(19,18,37) 118.9997 -DE/DX = 0.0 ! ! A51 A(16,19,18) 121.1118 -DE/DX = 0.0 ! ! A52 A(16,19,36) 119.8714 -DE/DX = 0.0 ! ! A53 A(18,19,36) 119.0143 -DE/DX = 0.0 ! ! A54 A(16,20,17) 121.0155 -DE/DX = 0.0 ! ! A55 A(16,20,41) 119.9835 -DE/DX = 0.0 ! ! A56 A(17,20,41) 119.0008 -DE/DX = 0.0 ! ! A57 A(10,21,22) 101.2118 -DE/DX = 0.0 ! ! A58 A(21,22,23) 101.1318 -DE/DX = 0.0 ! ! A59 A(22,23,25) 119.8788 -DE/DX = 0.0 ! ! A60 A(22,23,26) 122.0659 -DE/DX = 0.0 ! ! A61 A(25,23,26) 118.0253 -DE/DX = 0.0 ! ! A62 A(27,24,28) 117.9967 -DE/DX = 0.0 ! ! A63 A(27,24,31) 122.277 -DE/DX = 0.0 ! ! A64 A(28,24,31) 119.7114 -DE/DX = 0.0 ! ! A65 A(23,25,28) 120.9581 -DE/DX = 0.0 ! ! A66 A(23,25,43) 119.9768 -DE/DX = 0.0 ! ! A67 A(28,25,43) 119.0582 -DE/DX = 0.0 ! ! A68 A(23,26,27) 120.9978 -DE/DX = 0.0 ! ! A69 A(23,26,33) 119.7651 -DE/DX = 0.0 ! ! A70 A(27,26,33) 119.2355 -DE/DX = 0.0 ! ! A71 A(24,27,26) 120.9563 -DE/DX = 0.0 ! ! A72 A(24,27,34) 119.8297 -DE/DX = 0.0 ! ! A73 A(26,27,34) 119.2115 -DE/DX = 0.0 ! ! A74 A(24,28,25) 121.0377 -DE/DX = 0.0 ! ! A75 A(24,28,42) 119.9566 -DE/DX = 0.0 ! ! A76 A(25,28,42) 119.0013 -DE/DX = 0.0 ! ! A77 A(8,29,9) 100.4398 -DE/DX = 0.0 ! ! A78 A(16,30,31) 100.4397 -DE/DX = 0.0 ! ! A79 A(24,31,30) 100.7025 -DE/DX = 0.0 ! ! A80 A(7,32,15) 101.2118 -DE/DX = 0.0 ! ! D1 D(4,1,3,6) 1.3044 -DE/DX = 0.0 ! ! D2 D(4,1,3,7) 179.3089 -DE/DX = 0.0 ! ! D3 D(47,1,3,6) -179.1731 -DE/DX = 0.0 ! ! D4 D(47,1,3,7) -1.1687 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.1269 -DE/DX = 0.0 ! ! D6 D(3,1,4,48) 179.5499 -DE/DX = 0.0 ! ! D7 D(47,1,4,5) -179.398 -DE/DX = 0.0 ! ! D8 D(47,1,4,48) 0.025 -DE/DX = 0.0 ! ! D9 D(6,2,5,4) 1.2026 -DE/DX = 0.0 ! ! D10 D(6,2,5,8) 179.8358 -DE/DX = 0.0 ! ! D11 D(39,2,5,4) -179.5642 -DE/DX = 0.0 ! ! D12 D(39,2,5,8) -0.931 -DE/DX = 0.0 ! ! D13 D(5,2,6,3) 0.2315 -DE/DX = 0.0 ! ! D14 D(5,2,6,38) 179.2784 -DE/DX = 0.0 ! ! D15 D(39,2,6,3) -179.009 -DE/DX = 0.0 ! ! D16 D(39,2,6,38) 0.038 -DE/DX = 0.0 ! ! D17 D(1,3,6,2) -1.4804 -DE/DX = 0.0 ! ! D18 D(1,3,6,38) 179.4814 -DE/DX = 0.0 ! ! D19 D(7,3,6,2) -179.5301 -DE/DX = 0.0 ! ! D20 D(7,3,6,38) 1.4316 -DE/DX = 0.0 ! ! D21 D(1,3,7,32) 59.2544 -DE/DX = 0.0 ! ! D22 D(6,3,7,32) -122.7772 -DE/DX = 0.0 ! ! D23 D(1,4,5,2) -1.3781 -DE/DX = 0.0 ! ! D24 D(1,4,5,8) -179.974 -DE/DX = 0.0 ! ! D25 D(48,4,5,2) 179.2024 -DE/DX = 0.0 ! ! D26 D(48,4,5,8) 0.6065 -DE/DX = 0.0 ! ! D27 D(2,5,8,29) 120.7574 -DE/DX = 0.0 ! ! D28 D(4,5,8,29) -60.6701 -DE/DX = 0.0 ! ! D29 D(3,7,32,15) 96.5967 -DE/DX = 0.0 ! ! D30 D(5,8,29,9) -80.2943 -DE/DX = 0.0 ! ! D31 D(12,9,11,14) 0.0488 -DE/DX = 0.0 ! ! D32 D(12,9,11,46) 179.8743 -DE/DX = 0.0 ! ! D33 D(29,9,11,14) -177.6831 -DE/DX = 0.0 ! ! D34 D(29,9,11,46) 2.1424 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 0.8704 -DE/DX = 0.0 ! ! D36 D(11,9,12,45) -179.7154 -DE/DX = 0.0 ! ! D37 D(29,9,12,13) 178.6256 -DE/DX = 0.0 ! ! D38 D(29,9,12,45) -1.9601 -DE/DX = 0.0 ! ! D39 D(11,9,29,8) -91.8054 -DE/DX = 0.0 ! ! D40 D(12,9,29,8) 90.5228 -DE/DX = 0.0 ! ! D41 D(14,10,13,12) 0.9033 -DE/DX = 0.0 ! ! D42 D(14,10,13,44) -179.3461 -DE/DX = 0.0 ! ! D43 D(21,10,13,12) 177.5529 -DE/DX = 0.0 ! ! D44 D(21,10,13,44) -2.6964 -DE/DX = 0.0 ! ! D45 D(13,10,14,11) 0.0157 -DE/DX = 0.0 ! ! D46 D(13,10,14,35) 179.6878 -DE/DX = 0.0 ! ! D47 D(21,10,14,11) -176.7076 -DE/DX = 0.0 ! ! D48 D(21,10,14,35) 2.9645 -DE/DX = 0.0 ! ! D49 D(13,10,21,22) 68.7853 -DE/DX = 0.0 ! ! D50 D(14,10,21,22) -114.6353 -DE/DX = 0.0 ! ! D51 D(9,11,14,10) -0.4939 -DE/DX = 0.0 ! ! D52 D(9,11,14,35) 179.8306 -DE/DX = 0.0 ! ! D53 D(46,11,14,10) 179.6789 -DE/DX = 0.0 ! ! D54 D(46,11,14,35) 0.0035 -DE/DX = 0.0 ! ! D55 D(9,12,13,10) -1.3771 -DE/DX = 0.0 ! ! D56 D(9,12,13,44) 178.8701 -DE/DX = 0.0 ! ! D57 D(45,12,13,10) 179.2037 -DE/DX = 0.0 ! ! D58 D(45,12,13,44) -0.5491 -DE/DX = 0.0 ! ! D59 D(18,15,17,20) -0.0161 -DE/DX = 0.0 ! ! D60 D(18,15,17,40) -179.6881 -DE/DX = 0.0 ! ! D61 D(32,15,17,20) 176.7072 -DE/DX = 0.0 ! ! D62 D(32,15,17,40) -2.9649 -DE/DX = 0.0 ! ! D63 D(17,15,18,19) -0.9029 -DE/DX = 0.0 ! ! D64 D(17,15,18,37) 179.3462 -DE/DX = 0.0 ! ! D65 D(32,15,18,19) -177.5524 -DE/DX = 0.0 ! ! D66 D(32,15,18,37) 2.6968 -DE/DX = 0.0 ! ! D67 D(17,15,32,7) 114.6363 -DE/DX = 0.0 ! ! D68 D(18,15,32,7) -68.7845 -DE/DX = 0.0 ! ! D69 D(20,16,19,18) -0.8708 -DE/DX = 0.0 ! ! D70 D(20,16,19,36) 179.7151 -DE/DX = 0.0 ! ! D71 D(30,16,19,18) -178.6263 -DE/DX = 0.0 ! ! D72 D(30,16,19,36) 1.9596 -DE/DX = 0.0 ! ! D73 D(19,16,20,17) -0.0483 -DE/DX = 0.0 ! ! D74 D(19,16,20,41) -179.874 -DE/DX = 0.0 ! ! D75 D(30,16,20,17) 177.6838 -DE/DX = 0.0 ! ! D76 D(30,16,20,41) -2.1419 -DE/DX = 0.0 ! ! D77 D(19,16,30,31) -90.5293 -DE/DX = 0.0 ! ! D78 D(20,16,30,31) 91.7987 -DE/DX = 0.0 ! ! D79 D(15,17,20,16) 0.4938 -DE/DX = 0.0 ! ! D80 D(15,17,20,41) -179.6788 -DE/DX = 0.0 ! ! D81 D(40,17,20,16) -179.8308 -DE/DX = 0.0 ! ! D82 D(40,17,20,41) -0.0034 -DE/DX = 0.0 ! ! D83 D(15,18,19,16) 1.377 -DE/DX = 0.0 ! ! D84 D(15,18,19,36) -179.204 -DE/DX = 0.0 ! ! D85 D(37,18,19,16) -178.8699 -DE/DX = 0.0 ! ! D86 D(37,18,19,36) 0.5491 -DE/DX = 0.0 ! ! D87 D(10,21,22,23) -96.5974 -DE/DX = 0.0 ! ! D88 D(21,22,23,25) 122.7681 -DE/DX = 0.0 ! ! D89 D(21,22,23,26) -59.2639 -DE/DX = 0.0 ! ! D90 D(22,23,25,28) 179.5295 -DE/DX = 0.0 ! ! D91 D(22,23,25,43) -1.433 -DE/DX = 0.0 ! ! D92 D(26,23,25,28) 1.4802 -DE/DX = 0.0 ! ! D93 D(26,23,25,43) -179.4823 -DE/DX = 0.0 ! ! D94 D(22,23,26,27) -179.3084 -DE/DX = 0.0 ! ! D95 D(22,23,26,33) 1.1682 -DE/DX = 0.0 ! ! D96 D(25,23,26,27) -1.3043 -DE/DX = 0.0 ! ! D97 D(25,23,26,33) 179.1723 -DE/DX = 0.0 ! ! D98 D(28,24,27,26) 1.3778 -DE/DX = 0.0 ! ! D99 D(28,24,27,34) -179.2017 -DE/DX = 0.0 ! ! D100 D(31,24,27,26) 179.9731 -DE/DX = 0.0 ! ! D101 D(31,24,27,34) -0.6064 -DE/DX = 0.0 ! ! D102 D(27,24,28,25) -1.2024 -DE/DX = 0.0 ! ! D103 D(27,24,28,42) 179.5648 -DE/DX = 0.0 ! ! D104 D(31,24,28,25) -179.835 -DE/DX = 0.0 ! ! D105 D(31,24,28,42) 0.9322 -DE/DX = 0.0 ! ! D106 D(27,24,31,30) 60.6849 -DE/DX = 0.0 ! ! D107 D(28,24,31,30) -120.7432 -DE/DX = 0.0 ! ! D108 D(23,25,28,24) -0.2314 -DE/DX = 0.0 ! ! D109 D(23,25,28,42) 179.0086 -DE/DX = 0.0 ! ! D110 D(43,25,28,24) -179.2776 -DE/DX = 0.0 ! ! D111 D(43,25,28,42) -0.0376 -DE/DX = 0.0 ! ! D112 D(23,26,27,24) -0.1268 -DE/DX = 0.0 ! ! D113 D(23,26,27,34) -179.5508 -DE/DX = 0.0 ! ! D114 D(33,26,27,24) 179.3991 -DE/DX = 0.0 ! ! D115 D(33,26,27,34) -0.0249 -DE/DX = 0.0 ! ! D116 D(16,30,31,24) 80.2933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 43 0.448 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Sep 24 19:12:08 2018, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289608 -0.541923 -4.443508 2 6 0 0.380146 1.566144 -3.758995 3 6 0 -1.834722 0.552310 -3.764295 4 6 0 0.073884 -0.585751 -4.764783 5 6 0 0.930027 0.462886 -4.412987 6 6 0 -0.986427 1.611750 -3.440382 7 16 0 -3.564958 0.645835 -3.358034 8 16 0 2.665944 0.444225 -4.803695 9 6 0 3.418980 -0.597464 -2.120987 10 6 0 3.644227 0.369392 0.545652 11 6 0 4.624374 -0.080545 -1.642642 12 6 0 2.328458 -0.628414 -1.246904 13 6 0 2.435433 -0.139552 0.061475 14 6 0 4.737014 0.392405 -0.323830 15 6 0 -3.644196 -0.369419 -0.545617 16 6 0 -3.418935 0.597556 2.120978 17 6 0 -4.736960 -0.392445 0.323888 18 6 0 -2.435412 0.139608 -0.061489 19 6 0 -2.328431 0.628526 1.246864 20 6 0 -4.624313 0.080567 1.642682 21 16 0 3.794276 1.056125 2.182398 22 16 0 3.564908 -0.646000 3.358020 23 6 0 1.834671 -0.552417 3.764271 24 6 0 -0.930061 -0.462848 4.412983 25 6 0 0.986268 -1.611715 3.440135 26 6 0 1.289675 0.541727 4.443702 27 6 0 -0.073825 0.585628 4.764990 28 6 0 -0.380288 -1.566035 3.758759 29 16 0 3.276853 -1.256164 -3.769300 30 16 0 -3.276763 1.256323 3.769261 31 16 0 -2.665970 -0.444066 4.803734 32 16 0 -3.794248 -1.056239 -2.182326 33 9 0 2.086489 1.583984 4.791296 34 9 0 -0.566039 1.669175 5.416804 35 9 0 5.929320 0.882889 0.098373 36 9 0 -1.138825 1.128043 1.667684 37 9 0 -1.343156 0.169430 -0.866375 38 9 0 -1.475874 2.698106 -2.790779 39 9 0 1.173126 2.610228 -3.407230 40 9 0 -5.929255 -0.883000 -0.098260 41 9 0 -5.710422 0.032560 2.453459 42 9 0 -1.173392 -2.609954 3.406779 43 9 0 1.475619 -2.697971 2.790294 44 9 0 1.343154 -0.169357 0.866328 45 9 0 1.138834 -1.127854 -1.667766 46 9 0 5.710502 -0.032556 -2.453396 47 9 0 -2.086315 -1.584340 -4.790871 48 9 0 0.566212 -1.669391 -5.416361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774992 0.000000 3 C 1.398508 2.435883 0.000000 4 C 1.401517 2.395007 2.436993 0.000000 5 C 2.436669 1.395440 2.841239 1.398707 0.000000 6 C 2.395097 1.403964 1.395327 2.776204 2.436934 7 S 2.786797 4.070820 1.779750 4.091078 4.620745 8 S 4.092507 2.752267 4.620393 2.789470 1.779440 9 C 5.250523 4.074161 5.623506 4.263738 3.545771 10 C 7.075658 5.533212 6.973377 6.469959 5.653647 11 C 6.559947 5.020360 6.828019 5.541657 4.649552 12 C 4.828681 3.862979 5.006339 4.178564 3.629135 13 C 5.859412 4.661502 5.774895 5.391547 4.759200 14 C 7.359680 5.671008 7.419574 6.513343 5.587425 15 C 4.557126 5.501594 3.805742 5.627813 6.047545 16 C 6.994635 7.067196 6.094933 7.811127 7.850115 17 C 5.885120 6.833065 5.101842 7.005438 7.435343 18 C 4.580331 4.861473 3.773847 5.379933 5.510555 19 C 5.901646 5.768374 5.035997 6.586766 6.532909 20 C 6.967744 7.511968 6.102439 7.973245 8.226055 21 S 8.503074 6.871431 8.203816 8.049870 7.214912 22 S 9.189178 8.104826 9.017722 8.841426 8.280143 23 C 8.782304 7.950062 8.447732 8.708975 8.289557 24 C 8.864138 8.521425 8.289561 9.233331 9.067229 25 C 8.275016 7.892633 8.033978 8.318998 8.122724 26 C 9.317162 8.316305 8.782550 9.356578 8.864339 27 C 9.356598 8.592196 8.709223 9.602631 9.233528 28 C 8.315819 8.179574 7.949786 8.591740 8.521201 29 S 4.670895 4.044310 5.422066 3.420446 2.979438 30 S 8.638983 8.375178 7.702569 9.351469 9.234490 31 S 9.349622 9.308066 8.665729 9.954064 9.934873 32 S 3.413310 5.175745 2.988277 4.674707 5.440805 33 F 10.059777 8.718911 9.467754 10.003848 9.344147 34 F 10.131053 9.225029 9.335390 10.447913 10.015893 35 F 8.647063 6.792604 8.678124 7.751988 6.746977 36 F 6.337048 5.652261 5.506554 6.766416 6.457332 37 F 3.647570 3.645248 2.964148 4.216146 4.222787 38 F 3.641976 2.379829 2.383473 4.133056 3.662803 39 F 4.132189 1.357449 3.661921 3.642192 2.383636 40 F 6.365833 7.694662 5.680240 7.609367 8.214501 41 F 8.212295 8.834110 7.345179 9.270573 9.561843 42 F 8.118944 8.438104 7.865213 8.510436 8.661146 43 F 8.038838 7.891510 8.030275 7.969036 7.885172 44 F 5.938400 5.033187 5.662364 5.787387 5.333064 45 F 3.734353 3.493777 4.007546 3.319565 3.179669 46 F 7.295309 5.716042 7.680555 6.117189 5.190221 47 F 1.357216 4.132039 2.383785 2.379983 3.665004 48 F 2.379432 3.640078 3.664664 1.356914 2.384476 6 7 8 9 10 6 C 0.000000 7 S 2.754740 0.000000 8 S 4.069589 6.399587 0.000000 9 C 5.101866 7.200796 2.974744 0.000000 10 C 6.234972 8.202898 5.438581 2.845437 0.000000 11 C 6.129994 8.398533 3.755409 1.396064 2.439623 12 C 4.562690 6.388499 3.730310 1.397933 2.437237 13 C 5.199922 6.950868 4.905489 2.437250 1.398082 14 C 6.630043 8.842701 4.935708 2.438612 1.396679 15 C 4.400958 2.991105 7.655790 7.240321 7.406606 16 C 6.154218 5.481170 9.219564 8.135073 7.240302 17 C 5.679175 4.001021 9.044065 8.516971 8.418662 18 C 3.960262 3.521270 6.971739 6.249697 6.114200 19 C 4.973728 4.768058 7.847740 6.773345 6.019261 20 C 6.435548 5.142851 9.738371 8.906149 8.345996 21 S 7.401317 9.220794 7.103032 4.625400 1.781307 22 S 8.487069 9.879736 8.283135 5.481165 2.991108 23 C 8.034254 9.017706 8.665700 6.094942 3.805750 24 C 8.122959 8.280130 9.934847 7.850162 6.047560 25 C 7.850080 8.486771 8.660770 6.154094 4.400859 26 C 8.275528 9.189417 9.349759 6.994772 4.557237 27 C 8.319489 8.841671 9.954199 7.811279 5.627920 28 C 7.892613 8.104519 9.307862 7.067105 5.501513 29 S 5.148657 7.113165 2.081947 1.780737 4.625604 30 S 7.573039 7.159195 10.462832 9.108486 7.686248 31 S 8.660987 8.283146 11.023659 9.219648 7.655819 32 S 4.072435 2.081326 7.131412 7.228063 8.050167 33 F 8.786586 9.961453 9.679808 7.369796 4.682657 34 F 8.867342 9.329443 10.789106 8.822489 6.568401 35 F 7.802665 10.106644 5.905279 3.663169 2.384405 36 F 5.133180 5.601472 7.538078 6.172923 4.971126 37 F 2.972046 3.372199 5.625912 4.983986 5.187273 38 F 1.357096 2.982929 5.127033 5.938770 6.539887 39 F 2.379438 5.129395 2.978286 4.121597 5.172326 40 F 6.467233 4.307361 9.888381 9.568827 9.676501 41 F 7.716692 6.225157 11.090504 10.230761 9.553149 42 F 8.046201 7.879241 9.564539 7.462988 6.346022 43 F 7.965971 8.624986 8.304153 5.684142 4.376071 44 F 5.210282 6.526816 5.854522 3.662838 2.384958 45 F 3.894141 5.303644 3.825905 2.384489 3.663053 46 F 6.966113 9.344128 3.875637 2.383420 3.664061 47 F 3.639858 3.035307 5.167127 6.197619 8.070605 48 F 4.132925 5.163675 3.041645 4.488519 7.012589 11 12 13 14 15 11 C 0.000000 12 C 2.393324 0.000000 13 C 2.774700 1.400816 0.000000 14 C 1.405572 2.774037 2.393473 0.000000 15 C 8.346027 6.019259 6.114187 8.418685 0.000000 16 C 8.906148 6.773342 6.249680 8.516964 2.845437 17 C 9.570742 7.241768 7.181646 9.528469 1.396675 18 C 7.238031 4.968856 4.880388 7.181674 1.398086 19 C 7.562641 5.430046 4.968853 7.241779 2.437235 20 C 9.816187 7.562631 7.238002 9.570729 2.439625 21 S 4.075783 4.092238 2.788263 2.758706 8.050162 22 S 5.142842 4.768065 3.521279 4.001018 8.202807 23 C 6.102443 5.036018 3.773866 5.101848 6.973278 24 C 8.226087 6.532969 5.510598 7.435362 5.653580 25 C 6.435442 4.973600 3.960137 5.679087 6.234638 26 C 6.967857 5.901805 4.580482 5.885220 7.075773 27 C 7.973369 6.586937 5.380085 7.005541 6.470101 28 C 7.511887 5.768284 4.861383 6.832994 5.532868 29 S 2.778592 2.766949 4.077947 4.089146 7.686310 30 S 9.669740 7.754524 6.951642 9.039932 4.625604 31 S 9.738430 7.847835 6.971804 9.044101 5.438571 32 S 8.492140 6.208508 6.684600 8.850707 1.781307 33 F 7.113865 6.435302 5.046141 5.882998 8.070883 34 F 8.935193 7.619844 6.399990 7.918800 7.012943 35 F 2.379542 4.130377 3.640603 1.356622 9.676528 36 F 6.755250 4.858190 4.118498 6.247622 3.663055 37 F 6.022997 3.776520 3.903090 6.108400 2.384959 38 F 6.800893 5.284148 5.611237 7.071214 4.376309 39 F 4.718595 4.060861 4.602893 5.208396 6.346157 40 F 10.696174 8.341104 8.399180 10.744619 2.384405 41 F 11.117503 8.874299 8.491535 10.816273 3.664060 42 F 8.093742 6.151928 5.506138 7.606872 5.171683 43 F 6.034609 4.616208 3.861762 5.466708 6.539339 44 F 4.131492 2.376407 1.357112 3.640103 5.187221 45 F 3.639571 1.357118 2.376591 4.130890 4.971098 46 F 1.356208 3.639903 4.130630 2.379774 9.553192 47 F 7.563472 5.741404 6.788143 8.391651 4.682436 48 F 5.764900 4.644729 5.986742 6.897859 6.568227 16 17 18 19 20 16 C 0.000000 17 C 2.438611 0.000000 18 C 2.437252 2.393474 0.000000 19 C 1.397939 2.774036 1.400812 0.000000 20 C 1.396059 1.405577 2.774702 2.393324 0.000000 21 S 7.228033 8.850672 6.684613 6.208511 8.492093 22 S 7.200747 8.842581 6.950832 6.388493 8.398429 23 C 5.623453 7.419444 5.774855 5.006335 6.827904 24 C 3.545735 5.587318 4.759195 3.629166 4.649447 25 C 5.101653 6.629702 5.199654 4.562494 6.129704 26 C 5.250635 7.359746 5.859584 4.828872 6.560002 27 C 4.263884 6.513435 5.391747 4.178792 5.541735 28 C 4.073921 5.670647 4.661229 3.862769 5.020042 29 S 9.108525 9.039989 6.951691 7.754558 9.669789 30 S 1.780736 4.089156 4.077937 2.766939 2.778602 31 S 2.974746 4.935654 4.905531 3.730377 3.755342 32 S 4.625400 2.758702 2.788266 4.092235 4.075785 33 F 6.197848 8.391868 6.788471 5.741726 7.563655 34 F 4.488858 6.898162 5.987138 4.645145 5.765176 35 F 9.568815 10.744620 8.399212 8.341115 10.696157 36 F 2.384490 4.130889 2.376591 1.357119 3.639568 37 F 3.662844 3.640101 1.357112 2.376408 4.131495 38 F 5.684466 5.466932 3.862078 4.616554 6.034879 39 F 7.463173 7.606997 5.506313 6.152124 8.093892 40 F 3.663164 1.356621 3.640606 4.130375 2.379541 41 F 2.383418 2.379776 4.130632 3.639905 1.356207 42 F 4.121149 5.207742 4.602355 4.060432 4.718029 43 F 5.938446 7.070696 5.610766 5.283802 6.800474 44 F 4.983953 6.108337 3.903058 3.776501 6.022943 45 F 6.172915 6.247597 4.118473 4.858175 6.755236 46 F 10.230765 10.816297 8.491571 8.874311 11.117511 47 F 7.369545 5.882796 5.045881 6.435032 7.113646 48 F 8.822240 7.918629 6.399756 7.619576 8.934987 21 22 23 24 25 21 S 0.000000 22 S 2.081328 0.000000 23 C 2.988273 1.779751 0.000000 24 C 5.440786 4.620740 2.841231 0.000000 25 C 4.072368 2.754765 1.395337 2.436933 0.000000 26 C 3.413375 2.786770 1.398499 2.436667 2.395103 27 C 4.674757 4.091069 2.436995 1.398696 2.776212 28 C 5.175676 4.070826 2.435877 1.395450 1.403952 29 S 6.406022 7.159188 7.702587 9.234567 7.572922 30 S 7.249677 7.113116 5.422023 2.979419 5.148534 31 S 7.131392 6.399586 4.620389 1.779443 4.069600 32 S 9.005475 9.220677 8.203693 7.214830 7.400942 33 F 3.162518 3.035265 2.383779 3.664999 3.639864 34 F 5.463475 5.163656 3.664661 2.384469 4.132930 35 F 2.988576 4.307348 5.680234 8.214498 6.467162 36 F 4.960402 5.303731 4.007655 3.179808 3.894081 37 F 6.039408 6.526831 5.662378 5.333108 5.210059 38 F 7.429877 8.625558 8.030834 7.885666 7.966240 39 F 6.366286 7.879863 7.865773 8.661577 8.046497 40 F 10.173920 10.106491 8.677959 6.746834 7.802289 41 F 9.563496 9.344005 7.680421 5.190088 6.965833 42 F 6.294201 5.129422 3.661926 2.383635 2.379438 43 F 4.454093 2.982956 2.383475 3.662811 1.357096 44 F 3.040041 3.372226 2.964185 4.222843 2.971909 45 F 5.161870 5.601477 5.506572 6.457404 5.133035 46 F 5.133005 6.225146 7.345182 9.561872 7.716595 47 F 9.496309 9.960985 9.467283 9.343746 8.785839 48 F 8.694249 9.328948 9.334914 10.015516 8.866639 26 27 28 29 30 26 C 0.000000 27 C 1.401529 0.000000 28 C 2.774993 2.395011 0.000000 29 S 8.639138 9.351650 8.375104 0.000000 30 S 4.670961 3.420544 4.044180 10.300115 0.000000 31 S 4.092497 2.789441 2.752296 10.462961 2.081952 32 S 8.503177 8.049998 6.871062 7.249753 6.406022 33 F 1.357215 2.379992 4.132038 9.097649 5.469588 34 F 2.379440 1.356911 3.640082 10.378339 3.198886 35 F 6.365893 7.609431 7.694596 5.154612 9.918006 36 F 3.734656 3.319901 3.493712 7.398881 3.000644 37 F 5.938630 5.787633 5.032973 5.639483 5.138997 38 F 8.039649 7.969815 7.891746 6.259565 6.953853 39 F 8.119693 8.511115 8.438344 4.416531 8.551993 40 F 8.647093 7.752040 6.792213 9.918074 5.154622 41 F 7.295319 6.117213 5.715737 11.007028 3.025165 42 F 4.132191 3.642187 1.357450 8.551815 4.416295 43 F 3.641975 4.133064 2.379830 6.953527 6.259389 44 F 3.647754 4.216325 3.645149 5.139007 5.639434 45 F 6.337215 6.766603 5.652159 3.000672 7.398855 46 F 8.212398 9.270690 8.834033 3.025139 11.006980 47 F 10.059563 10.003667 8.718201 5.469449 9.097383 48 F 10.130809 10.447711 9.224389 3.198615 10.378049 31 32 33 34 35 31 S 0.000000 32 S 7.103013 0.000000 33 F 5.167107 9.496591 0.000000 34 F 3.041603 8.694595 2.726613 0.000000 35 F 9.888389 10.173965 6.105933 8.431704 0.000000 36 F 3.826030 5.161873 4.513034 3.831032 7.244412 37 F 5.854601 3.040039 6.765550 6.506265 7.370798 38 F 8.304589 4.454231 8.451009 8.321713 8.153472 39 F 9.564899 6.294296 8.312835 9.042889 6.155837 40 F 5.905187 2.988578 9.708033 8.105159 11.990947 41 F 3.875520 5.133002 8.286387 6.158295 11.906011 42 F 2.978312 6.365611 5.489337 4.766552 8.578696 43 F 5.127064 7.429248 4.765743 5.489889 6.316997 44 F 5.625984 6.039349 4.362582 5.266122 4.767589 45 F 7.538197 4.960362 7.069059 7.805196 5.487357 46 F 11.090562 9.563559 8.260281 10.209353 2.719825 47 F 9.679497 3.162346 10.921011 10.820962 9.707849 48 F 10.788826 5.463382 10.820903 11.392342 8.104897 36 37 38 39 40 36 F 0.000000 37 F 2.717010 0.000000 38 F 4.738839 3.180432 0.000000 39 F 5.770333 4.329563 2.721201 0.000000 40 F 5.487355 4.767589 6.317166 8.578796 0.000000 41 F 4.766239 5.487536 7.248350 9.400813 2.719818 42 F 4.122895 5.100357 8.165581 8.898716 6.155152 43 F 4.768013 5.434952 8.305259 8.165646 8.152914 44 F 2.913011 3.214544 5.435411 5.100814 7.370728 45 F 4.626232 2.912979 4.768210 4.123126 7.244390 46 F 8.077349 7.232809 7.695085 5.336842 11.906043 47 F 7.068783 4.362300 4.765747 5.489337 6.105789 48 F 7.804901 5.265863 5.489883 4.766559 8.431589 41 42 43 44 45 41 F 0.000000 42 F 5.336323 0.000000 43 F 7.694702 2.721223 0.000000 44 F 7.232751 4.329365 3.180107 0.000000 45 F 8.077337 5.770096 4.738459 2.717001 0.000000 46 F 12.430567 9.400672 7.248101 5.487533 4.766240 47 F 8.260075 8.311846 8.449948 6.765156 4.512622 48 F 10.209155 9.042050 8.320708 6.505837 3.830551 46 47 48 46 F 0.000000 47 F 8.286264 0.000000 48 F 6.158093 2.726604 0.000000 Stoichiometry C24F16S8 Framework group C1[X(C24F16S8)] Deg. of freedom 138 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.54D-15 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 6 0 3.454699 3.085804 -0.494380 2 6 0 3.550086 1.259704 1.592925 3 6 0 2.603110 3.271993 0.599218 4 6 0 4.332731 1.994731 -0.547931 5 6 0 4.381006 1.058443 0.490056 6 6 0 2.673121 2.354683 1.648302 7 16 0 1.490071 4.656712 0.705089 8 16 0 5.482210 -0.338978 0.458866 9 6 0 3.390096 -2.163021 -0.611195 10 6 0 1.078069 -3.527335 0.332038 11 6 0 3.476615 -3.462780 -0.109064 12 6 0 2.131285 -1.555717 -0.639344 13 6 0 0.995318 -2.222087 -0.162042 14 6 0 2.333733 -4.138574 0.352193 15 6 0 -1.078086 3.527294 -0.332067 16 6 0 -3.390067 2.162986 0.611286 17 6 0 -2.333761 4.138503 -0.352235 18 6 0 -0.995295 2.222076 0.162096 19 6 0 -2.131236 1.555712 0.639455 20 6 0 -3.476624 3.462709 0.109084 21 16 0 -0.336250 -4.376458 1.004158 22 16 0 -1.490078 -4.656656 -0.705255 23 6 0 -2.603108 -3.271933 -0.599325 24 6 0 -4.381016 -1.058408 -0.490020 25 6 0 -2.672966 -2.354431 -1.648265 26 6 0 -3.454844 -3.085943 0.494180 27 6 0 -4.332890 -1.994869 0.547803 28 6 0 -3.549932 -1.259472 -1.592814 29 16 0 4.818173 -1.316383 -1.255263 30 16 0 -4.818098 1.316320 1.255420 31 16 0 -5.482255 0.338986 -0.458709 32 16 0 0.336199 4.376404 -1.004275 33 9 0 -3.428341 -3.966819 1.526357 34 9 0 -5.136909 -1.844467 1.630458 35 9 0 2.465349 -5.402009 0.828462 36 9 0 -1.999567 0.295203 1.124791 37 9 0 0.201837 1.583382 0.188541 38 9 0 1.872281 2.503510 2.733759 39 9 0 3.571165 0.380466 2.626929 40 9 0 -2.465421 5.401905 -0.828576 41 9 0 -4.676359 4.093529 0.064351 42 9 0 -3.570872 -0.380033 -2.626651 43 9 0 -1.871952 -2.503069 -2.733620 44 9 0 -0.201794 -1.583358 -0.188471 45 9 0 1.999645 -0.295176 -1.124604 46 9 0 4.676337 -4.093625 -0.064350 47 9 0 3.428035 3.966486 -1.526720 48 9 0 5.136586 1.844125 -1.630682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573623 0.0470999 0.0294874 Leave Link 202 at Mon Sep 24 19:12:08 2018, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.79840 -90.79840 -90.79794 -90.79794 -90.79648 Alpha occ. eigenvalues -- -90.79648 -90.79586 -90.79585 -25.99558 -25.99558 Alpha occ. eigenvalues -- -25.99512 -25.99511 -25.99347 -25.99347 -25.99224 Alpha occ. eigenvalues -- -25.99224 -25.99111 -25.99111 -25.99096 -25.99096 Alpha occ. eigenvalues -- -25.99079 -25.99079 -25.99073 -25.99073 -11.14191 Alpha occ. eigenvalues -- -11.14191 -11.14178 -11.14178 -11.14130 -11.14130 Alpha occ. eigenvalues -- -11.14043 -11.14043 -11.13839 -11.13839 -11.13824 Alpha occ. eigenvalues -- -11.13823 -11.13796 -11.13796 -11.13756 -11.13756 Alpha occ. eigenvalues -- -11.07647 -11.07647 -11.07384 -11.07384 -11.07330 Alpha occ. eigenvalues -- -11.07330 -11.07240 -11.07240 -8.70170 -8.70170 Alpha occ. eigenvalues -- -8.69984 -8.69984 -8.69958 -8.69958 -8.69763 Alpha occ. eigenvalues -- -8.69763 -6.33384 -6.33384 -6.33210 -6.33210 Alpha occ. eigenvalues -- -6.33196 -6.33196 -6.33036 -6.33036 -6.33002 Alpha occ. eigenvalues -- -6.33002 -6.32971 -6.32971 -6.32871 -6.32871 Alpha occ. eigenvalues -- -6.32768 -6.32768 -6.32699 -6.32699 -6.32678 Alpha occ. eigenvalues -- -6.32677 -6.32531 -6.32531 -6.32459 -6.32459 Alpha occ. eigenvalues -- -1.55054 -1.54925 -1.54512 -1.54510 -1.54459 Alpha occ. eigenvalues -- -1.54454 -1.54354 -1.54353 -1.53563 -1.53476 Alpha occ. eigenvalues -- -1.53053 -1.53052 -1.52993 -1.52991 -1.52935 Alpha occ. eigenvalues -- -1.52934 -1.14140 -1.13980 -1.13698 -1.13494 Alpha occ. eigenvalues -- -1.06637 -1.05203 -1.05082 -1.02257 -1.00234 Alpha occ. eigenvalues -- -0.97061 -0.97059 -0.96743 -0.96735 -0.96116 Alpha occ. eigenvalues -- -0.96017 -0.91268 -0.89000 -0.84011 -0.83887 Alpha occ. eigenvalues -- -0.79274 -0.79260 -0.79129 -0.79025 -0.78791 Alpha occ. eigenvalues -- -0.77967 -0.74922 -0.74840 -0.73848 -0.70259 Alpha occ. eigenvalues -- -0.70212 -0.69940 -0.69937 -0.64949 -0.64174 Alpha occ. eigenvalues -- -0.63958 -0.63059 -0.62474 -0.62265 -0.62045 Alpha occ. eigenvalues -- -0.61889 -0.61772 -0.61615 -0.61551 -0.61538 Alpha occ. eigenvalues -- -0.58775 -0.58747 -0.58442 -0.58439 -0.58404 Alpha occ. eigenvalues -- -0.58319 -0.58015 -0.57970 -0.56537 -0.56440 Alpha occ. eigenvalues -- -0.56217 -0.56211 -0.55944 -0.55662 -0.55280 Alpha occ. eigenvalues -- -0.55225 -0.54483 -0.54447 -0.54174 -0.54174 Alpha occ. eigenvalues -- -0.53511 -0.53057 -0.52855 -0.52836 -0.52722 Alpha occ. eigenvalues -- -0.52564 -0.52547 -0.51010 -0.50849 -0.48731 Alpha occ. eigenvalues -- -0.48618 -0.48369 -0.48341 -0.48274 -0.47620 Alpha occ. eigenvalues -- -0.46162 -0.45441 -0.45386 -0.45106 -0.44938 Alpha occ. eigenvalues -- -0.44819 -0.44393 -0.43596 -0.43242 -0.42680 Alpha occ. eigenvalues -- -0.41862 -0.41650 -0.41345 -0.41030 -0.39641 Alpha occ. eigenvalues -- -0.38123 -0.35658 -0.33856 -0.31612 -0.31570 Alpha occ. eigenvalues -- -0.30992 -0.30250 -0.29980 -0.29349 -0.28978 Alpha occ. eigenvalues -- -0.28105 -0.27406 -0.27255 -0.27209 -0.26929 Alpha occ. eigenvalues -- -0.26891 -0.26627 -0.25526 Alpha virt. eigenvalues -- 0.17235 0.19106 0.19836 0.22696 0.23046 Alpha virt. eigenvalues -- 0.23083 0.23414 0.23472 0.28453 0.31233 Alpha virt. eigenvalues -- 0.31768 0.33585 0.37589 0.37668 0.37974 Alpha virt. eigenvalues -- 0.38199 0.41530 0.41928 0.42011 0.42347 Alpha virt. eigenvalues -- 0.45895 0.46377 0.46655 0.47056 0.51155 Alpha virt. eigenvalues -- 0.51304 0.51516 0.51539 0.56304 0.56381 Alpha virt. eigenvalues -- 0.56558 0.56591 0.56679 0.56745 0.56902 Alpha virt. eigenvalues -- 0.56908 0.63104 0.63130 0.63472 0.63477 Alpha virt. eigenvalues -- 0.78102 0.78106 0.78280 0.78303 0.78389 Alpha virt. eigenvalues -- 0.78402 0.78707 0.78720 0.82183 0.82185 Alpha virt. eigenvalues -- 0.82538 0.82552 0.83931 0.83947 0.84308 Alpha virt. eigenvalues -- 0.84312 1.02755 1.02757 1.03096 1.03097 Alpha virt. eigenvalues -- 1.05494 1.05512 1.05860 1.05866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.798811 -0.009274 0.483813 0.478909 -0.032108 -0.030789 2 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-0.023267 0.000028 -0.000000 0.000000 0.000055 3 C 0.265270 0.000003 -0.000000 0.000000 -0.000000 -0.000001 4 C 0.000452 -0.020979 0.000006 -0.000000 0.000000 0.000011 5 C 0.000003 0.264569 -0.000190 -0.000000 -0.000003 0.000121 6 C -0.022956 0.000482 -0.000000 -0.000000 0.000000 -0.000000 7 S 15.487614 0.000000 0.000000 -0.000000 0.000000 0.000000 8 S 0.000000 15.488758 -0.013171 0.000001 -0.000208 -0.000360 9 C 0.000000 -0.013171 5.017649 -0.006384 0.486585 0.484241 10 C -0.000000 0.000001 -0.006384 5.011030 -0.032014 -0.031952 11 C 0.000000 -0.000208 0.486585 -0.032014 4.796392 -0.032027 12 C 0.000000 -0.000360 0.484241 -0.031952 -0.032027 4.801501 13 C 0.000000 -0.000005 -0.032168 0.483825 -0.009220 0.478524 14 C 0.000000 -0.000006 -0.032065 0.486957 0.474822 -0.009265 15 C -0.012881 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000090 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 C -0.000763 0.000000 0.000000 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C 0.116341 19 C 0.118949 20 C 0.123763 21 S 0.133824 22 S 0.129408 23 C -0.128105 24 C -0.133132 25 C 0.121910 26 C 0.119665 27 C 0.121123 28 C 0.117961 29 S 0.131439 30 S 0.131436 31 S 0.130126 32 S 0.133826 33 F -0.120087 34 F -0.119133 35 F -0.117271 36 F -0.121404 37 F -0.124269 38 F -0.120444 39 F -0.120839 40 F -0.117271 41 F -0.117201 42 F -0.120839 43 F -0.120443 44 F -0.124269 45 F -0.121404 46 F -0.117201 47 F -0.120088 48 F -0.119134 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119663 2 C 0.117962 3 C -0.128105 4 C 0.121119 5 C -0.133131 6 C 0.121909 7 S 0.129410 8 S 0.130127 9 C -0.134628 10 C -0.129066 11 C 0.123762 12 C 0.118950 13 C 0.116342 14 C 0.121072 15 C -0.129066 16 C -0.134628 17 C 0.121073 18 C 0.116341 19 C 0.118949 20 C 0.123763 21 S 0.133824 22 S 0.129408 23 C -0.128105 24 C -0.133132 25 C 0.121910 26 C 0.119665 27 C 0.121123 28 C 0.117961 29 S 0.131439 30 S 0.131436 31 S 0.130126 32 S 0.133826 33 F -0.120087 34 F -0.119133 35 F -0.117271 36 F -0.121404 37 F -0.124269 38 F -0.120444 39 F -0.120839 40 F -0.117271 41 F -0.117201 42 F -0.120839 43 F -0.120443 44 F -0.124269 45 F -0.121404 46 F -0.117201 47 F -0.120088 48 F -0.119134 Electronic spatial extent (au): = 32752.5479 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -288.1101 YY= -290.7430 ZZ= -288.4781 XY= 6.4480 XZ= 5.2116 YZ= 8.7831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0003 YY= -1.6326 ZZ= 0.6323 XY= 6.4480 XZ= 5.2116 YZ= 8.7831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0088 YYY= 0.0105 ZZZ= -0.0025 XYY= 0.0053 XXY= 0.0058 XXZ= -0.0056 XZZ= -0.0068 YZZ= -0.0058 YYZ= -0.0016 XYZ= -0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19265.8269 YYYY= -15524.1176 ZZZZ= -2185.4556 XXXY= 219.0316 XXXZ= 162.2002 YYYX= 153.5540 YYYZ= 99.2638 ZZZX= -47.4202 ZZZY= -104.7386 XXYY= -5803.9321 XXZZ= -3591.9291 YYZZ= -2878.8242 XXYZ= 111.6304 YYXZ= 23.9836 ZZXY= -75.9488 N-N= 9.050366516134D+03 E-N=-3.142583626189D+04 KE= 5.546206914938D+03 No NMR shielding tensors so no spin-rotation constants. 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Elapsed time: 0 days 0 hours 22 minutes 54.3 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 24 19:12:08 2018.