Entering Gaussian System, Link 0=/home/tjiang/softs/gaussian/g16-avx/g16/g16 Initial command: /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe "/home/edumont/TEACHING/tp-rmn-2019/scratch_luminol-nmr-constants/Gau-13232.inp" -scrdir="/home/edumont/TEACHING/tp-rmn-2019/scratch_luminol-nmr-constants/" Entering Link 1 = /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe PID= 13234. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 1-Oct-2019 ****************************************** %mem=2000Mb ---------------------------------------------------------------------- #P nmr=spinspin pbe1pbe 5D pop=reg SCF=Tight Density=all IOP(6/7=3,6/1 7=2,6/26=4) prop=efg gfinput 6-311+G** scrf(solvent=dmso,pcm) ---------------------------------------------------------------------- 1/30=1,38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,8=1,11=2,24=10,25=1,30=1,70=2201,72=21,74=-13/1,2,3,8; 4//1; 5/5=2,32=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16,47=1/2; 6/7=3,14=1,17=2,22=-2,26=4,28=1/1,2; 99/9=1/99; Leave Link 1 at Tue Oct 1 21:26:14 2019, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l101.exe) ----- title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0 0.01137 0.02352 -0.01297 6 0 -0.00534 0.04233 1.37365 6 0 1.21215 0.07546 2.05556 6 0 2.41488 0.08349 1.37141 6 0 2.45891 0.05955 -0.03846 6 0 1.22193 0.02431 -0.73962 1 0 -0.95955 0.03016 1.88794 1 0 1.22147 0.09544 3.14176 1 0 3.35277 0.10615 1.92086 7 0 3.64521 0.0478 -0.69291 6 0 1.19788 0.04044 -2.20134 7 0 -0.03283 -0.08985 -2.79408 8 0 2.18968 0.15826 -2.93007 7 0 -1.22463 0.04858 -2.08782 6 0 -1.2883 -0.03973 -0.72014 1 0 -2.03232 -0.32683 -2.56792 8 0 -2.37145 -0.15697 -0.16396 1 0 -0.06972 0.27866 -3.73585 1 0 3.62818 0.13698 -1.70271 1 0 4.49843 0.18531 -0.18033 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 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 NAtoms= 20 NQM= 20 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 1 1 1 14 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 0 0 0 0 0 0 1 1 1 2 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 2.0440000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 14 16 14 12 1 16 1 1 1 AtmWgt= 12.0000000 14.0030740 15.9949146 14.0030740 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 0 2 0 1 0 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 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.0000000 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 7.0000000 8.0000000 7.0000000 6.0000000 1.0000000 8.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Oct 1 21:26:14 2019, MaxMem= 262144000 cpu: 0.2 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 0.011367 0.023521 -0.012970 2 6 0 -0.005336 0.042331 1.373650 3 6 0 1.212153 0.075456 2.055555 4 6 0 2.414881 0.083485 1.371409 5 6 0 2.458911 0.059548 -0.038459 6 6 0 1.221930 0.024307 -0.739620 7 1 0 -0.959554 0.030157 1.887939 8 1 0 1.221467 0.095443 3.141760 9 1 0 3.352769 0.106145 1.920855 10 7 0 3.645206 0.047797 -0.692905 11 6 0 1.197878 0.040440 -2.201338 12 7 0 -0.032825 -0.089845 -2.794081 13 8 0 2.189680 0.158258 -2.930067 14 7 0 -1.224633 0.048575 -2.087824 15 6 0 -1.288301 -0.039732 -0.720139 16 1 0 -2.032321 -0.326830 -2.567920 17 8 0 -2.371446 -0.156974 -0.163963 18 1 0 -0.069723 0.278662 -3.735854 19 1 0 3.628184 0.136976 -1.702710 20 1 0 4.498430 0.185308 -0.180332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386848 0.000000 3 C 2.392359 1.395841 0.000000 4 C 2.774343 2.420568 1.383718 0.000000 5 C 2.447942 2.840222 2.437120 1.410758 0.000000 6 C 1.411908 2.443853 2.795660 2.425506 1.422319 7 H 2.134523 1.084054 2.178637 3.414156 3.924000 8 H 3.379621 2.152691 1.086429 2.135070 3.412675 9 H 3.861538 3.402995 2.145069 1.087216 2.154081 10 N 3.696983 4.194894 3.670769 2.403407 1.354892 11 C 2.489387 3.772037 4.257061 3.774582 2.503720 12 N 2.783771 4.169917 5.009617 4.834523 3.718134 13 O 3.643166 4.832547 5.081224 4.308016 2.905792 14 N 2.415231 3.669949 4.806895 5.021312 4.215271 15 C 1.480954 2.456967 3.737648 4.254799 3.810006 16 H 3.290467 4.447575 5.662594 5.955189 5.169006 17 O 2.394405 2.828861 4.221666 5.032307 4.836836 18 H 3.732498 5.115372 5.935058 5.682912 4.484722 19 H 3.993677 4.761871 4.468282 3.305325 2.035418 20 H 4.493097 4.766467 3.976289 2.599893 2.048312 6 7 8 9 10 6 C 0.000000 7 H 3.415110 0.000000 8 H 3.882032 2.516581 0.000000 9 H 3.409589 4.313118 2.456252 0.000000 10 N 2.423840 5.278720 4.536677 2.630716 0.000000 11 C 1.462005 4.623506 5.343433 4.651919 2.874863 12 N 2.410031 4.774363 6.069744 5.807864 4.238136 13 O 2.398446 5.757366 6.148859 4.988681 2.671264 14 N 2.793549 3.984633 5.773573 6.084853 5.065682 15 C 2.511123 2.629644 4.607762 5.341878 4.934359 16 H 3.749150 4.597059 6.585279 7.023942 5.990855 17 O 3.643706 2.497751 4.888818 6.097732 6.043328 18 H 3.272687 5.699176 7.000165 6.613741 4.807654 19 H 2.594281 5.826792 5.409520 3.634147 1.013878 20 H 3.327789 5.838785 4.667211 2.394534 1.004804 11 12 13 14 15 11 C 0.000000 12 N 1.372206 0.000000 13 O 1.236365 2.240441 0.000000 14 N 2.425183 1.392252 3.518371 0.000000 15 C 2.895076 2.424864 4.125450 1.372011 0.000000 16 H 3.271614 2.026153 4.265179 1.011821 2.012532 17 O 4.114601 3.520110 5.343648 2.249149 1.223225 18 H 2.004570 1.011976 2.401810 2.025527 3.268156 19 H 2.482808 3.826947 1.891072 4.868877 5.016821 20 H 3.872867 5.238288 3.590557 6.034126 5.816209 16 17 18 19 20 16 H 0.000000 17 O 2.433694 0.000000 18 H 2.362728 4.271547 0.000000 19 H 5.745000 6.200783 4.222353 0.000000 20 H 6.972343 6.878417 5.789514 1.754223 0.000000 Stoichiometry C8H7N3O2 Framework group C1[X(C8H7N3O2)] Deg. of freedom 54 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 0.472493 0.835097 0.024518 2 6 0 0.012499 2.143262 0.045939 3 6 0 -1.365312 2.366672 0.036078 4 6 0 -2.260424 1.312099 -0.000320 5 6 0 -1.817951 -0.027191 -0.027885 6 6 0 -0.415172 -0.261990 -0.019463 7 1 0 0.732618 2.953244 0.068974 8 1 0 -1.746852 3.383680 0.057298 9 1 0 -3.329991 1.506923 -0.010737 10 7 0 -2.707148 -1.047964 -0.083413 11 6 0 0.107646 -1.627237 -0.004601 12 7 0 1.470564 -1.761023 -0.091230 13 8 0 -0.577825 -2.652999 0.076269 14 7 0 2.342954 -0.691427 0.091159 15 6 0 1.937122 0.616497 0.007201 16 1 0 3.278308 -0.860823 -0.255538 17 8 0 2.767451 1.511409 -0.070047 18 1 0 1.815537 -2.638233 0.276997 19 1 0 -2.348194 -1.992056 0.004852 20 1 0 -3.688431 -0.860377 0.023949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1528197 0.9020697 0.5067998 Leave Link 202 at Tue Oct 1 21:26:14 2019, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe) Standard basis: 6-311+G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1292000000D+01 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1292000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 341 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 524 primitive gaussians, 341 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 773.0291138314 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.472493 0.835097 0.024518 2 C 2 1.9255 1.100 0.012499 2.143262 0.045939 3 C 3 1.9255 1.100 -1.365312 2.366672 0.036078 4 C 4 1.9255 1.100 -2.260424 1.312099 -0.000320 5 C 5 1.9255 1.100 -1.817951 -0.027191 -0.027885 6 C 6 1.9255 1.100 -0.415172 -0.261990 -0.019463 7 H 7 1.4430 1.100 0.732618 2.953244 0.068974 8 H 8 1.4430 1.100 -1.746852 3.383680 0.057298 9 H 9 1.4430 1.100 -3.329991 1.506923 -0.010737 10 N 10 1.8300 1.100 -2.707148 -1.047964 -0.083413 11 C 11 1.9255 1.100 0.107646 -1.627237 -0.004601 12 N 12 1.8300 1.100 1.470564 -1.761023 -0.091230 13 O 13 1.7500 1.100 -0.577825 -2.652999 0.076269 14 N 14 1.8300 1.100 2.342954 -0.691427 0.091159 15 C 15 1.9255 1.100 1.937122 0.616497 0.007201 16 H 16 1.4430 1.100 3.278308 -0.860823 -0.255538 17 O 17 1.7500 1.100 2.767451 1.511409 -0.070047 18 H 18 1.4430 1.100 1.815537 -2.638233 0.276997 19 H 19 1.4430 1.100 -2.348194 -1.992056 0.004852 20 H 20 1.4430 1.100 -3.688431 -0.860377 0.023949 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 20 GePol: Total number of spheres = 20 GePol: Number of exposed spheres = 20 (100.00%) GePol: Number of points = 1682 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 110 GePol: Fraction of low-weight points (<1% of avg) = 6.54% GePol: Cavity surface area = 214.008 Ang**2 GePol: Cavity volume = 223.890 Ang**3 Leave Link 301 at Tue Oct 1 21:26:14 2019, 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= 328 RedAO= T EigKep= 3.03D-06 NBF= 328 NBsUse= 326 1.00D-06 EigRej= 9.57D-07 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 341 341 341 341 341 MxSgAt= 20 MxSgA2= 20. Leave Link 302 at Tue Oct 1 21:26:15 2019, MaxMem= 262144000 cpu: 0.8 elap: 0.9 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 1 21:26:15 2019, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l308.exe) Leave Link 308 at Tue Oct 1 21:26:15 2019, MaxMem= 262144000 cpu: 0.1 elap: 0.1 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= -623.386281667161 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Oct 1 21:26:30 2019, MaxMem= 262144000 cpu: 14.6 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= 261906166 LenY= 261789444 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= 910000000 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. Inv3: Mode=1 IEnd= 8487372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1674 1650. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1669 1624. E= -622.963545148663 DIIS: error= 3.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -622.963545148663 IErMin= 1 ErrMin= 3.00D-02 ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-01 BMatP= 4.14D-01 IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.215 Goal= None Shift= 0.000 GapD= 0.215 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.77D-02 MaxDP=8.76D-01 OVMax= 4.03D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.67D-03 CP: 9.62D-01 E= -623.021841099776 Delta-E= -0.058295951113 Rises=F Damp=T DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -623.021841099776 IErMin= 2 ErrMin= 1.54D-02 ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-02 BMatP= 4.14D-01 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 Coeff-Com: 0.236D+00 0.764D+00 Coeff-En: 0.404D+00 0.596D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=7.03D-03 MaxDP=4.86D-01 DE=-5.83D-02 OVMax= 2.43D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 4.75D-03 CP: 9.08D-01 4.76D-01 E= -623.228933019043 Delta-E= -0.207091919267 Rises=F Damp=F DIIS: error= 1.34D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -623.228933019043 IErMin= 3 ErrMin= 1.34D-02 ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 8.57D-02 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 Coeff-Com: 0.280D-01 0.425D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.242D-01 0.368D+00 0.608D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.88D-03 MaxDP=1.35D-01 DE=-2.07D-01 OVMax= 8.90D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-03 CP: 9.00D-01 6.04D-01 7.24D-01 E= -623.263985533684 Delta-E= -0.035052514641 Rises=F Damp=F DIIS: error= 5.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -623.263985533684 IErMin= 4 ErrMin= 5.50D-03 ErrMax= 5.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-03 BMatP= 4.99D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.50D-02 Coeff-Com: -0.373D-02 0.676D-01 0.327D+00 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: -0.353D-02 0.639D-01 0.319D+00 0.621D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=7.51D-02 DE=-3.51D-02 OVMax= 2.73D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 8.96D-01 5.29D-01 8.00D-01 7.22D-01 E= -623.271538639828 Delta-E= -0.007553106144 Rises=F Damp=F DIIS: error= 6.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -623.271538639828 IErMin= 5 ErrMin= 6.64D-04 ErrMax= 6.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 9.31D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.64D-03 Coeff-Com: -0.373D-02 0.939D-02 0.123D+00 0.301D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.371D-02 0.933D-02 0.122D+00 0.299D+00 0.573D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=2.63D-02 DE=-7.55D-03 OVMax= 7.53D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 8.91D-01 5.30D-01 8.16D-01 7.22D-01 8.73D-01 E= -623.271819778211 Delta-E= -0.000281138383 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -623.271819778211 IErMin= 6 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 3.26D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.137D-02-0.670D-03 0.363D-01 0.995D-01 0.307D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.176D-01 0.982D+00 Coeff: -0.137D-02-0.668D-03 0.362D-01 0.993D-01 0.306D+00 0.560D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=9.55D-03 DE=-2.81D-04 OVMax= 2.15D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.25D-05 CP: 8.93D-01 5.29D-01 8.18D-01 7.39D-01 8.82D-01 CP: 8.24D-01 E= -623.271849645830 Delta-E= -0.000029867619 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -623.271849645830 IErMin= 7 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 3.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.110D-03-0.153D-02 0.607D-02 0.190D-01 0.109D+00 0.284D+00 Coeff-Com: 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.109D-03-0.153D-02 0.607D-02 0.190D-01 0.108D+00 0.284D+00 Coeff: 0.585D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.14D-03 DE=-2.99D-05 OVMax= 5.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 8.93D-01 5.28D-01 8.20D-01 7.41D-01 8.98D-01 CP: 8.23D-01 9.59D-01 E= -623.271852453760 Delta-E= -0.000002807930 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -623.271852453760 IErMin= 8 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.519D-03-0.165D-02-0.501D-02 0.416D-02 0.157D-01 Coeff-Com: 0.182D+00 0.805D+00 Coeff: 0.215D-03-0.519D-03-0.165D-02-0.501D-02 0.416D-02 0.157D-01 Coeff: 0.182D+00 0.805D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=4.22D-04 DE=-2.81D-06 OVMax= 2.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 8.93D-01 5.28D-01 8.20D-01 7.42D-01 9.08D-01 CP: 8.27D-01 1.05D+00 1.08D+00 E= -623.271852632003 Delta-E= -0.000000178243 Rises=F Damp=F DIIS: error= 8.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -623.271852632003 IErMin= 9 ErrMin= 8.29D-06 ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.268D-03-0.129D-02-0.406D-02-0.366D-02-0.889D-02 Coeff-Com: 0.676D-01 0.465D+00 0.486D+00 Coeff: 0.135D-03-0.268D-03-0.129D-02-0.406D-02-0.366D-02-0.889D-02 Coeff: 0.676D-01 0.465D+00 0.486D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.38D-04 DE=-1.78D-07 OVMax= 6.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 8.93D-01 5.28D-01 8.20D-01 7.41D-01 9.08D-01 CP: 8.34D-01 1.06D+00 1.10D+00 8.25D-01 E= -623.271852669189 Delta-E= -0.000000037186 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -623.271852669189 IErMin=10 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-04-0.333D-04-0.250D-03-0.952D-03-0.244D-02-0.778D-02 Coeff-Com: -0.507D-02 0.602D-01 0.193D+00 0.763D+00 Coeff: 0.265D-04-0.333D-04-0.250D-03-0.952D-03-0.244D-02-0.778D-02 Coeff: -0.507D-02 0.602D-01 0.193D+00 0.763D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=6.23D-05 DE=-3.72D-08 OVMax= 2.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 8.93D-01 5.27D-01 8.20D-01 7.42D-01 9.09D-01 CP: 8.35D-01 1.07D+00 1.12D+00 8.53D-01 9.42D-01 E= -623.271852671328 Delta-E= -0.000000002139 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -623.271852671328 IErMin=11 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-05 0.287D-05-0.183D-04-0.180D-03-0.994D-03-0.346D-02 Coeff-Com: -0.816D-02-0.444D-02 0.632D-01 0.446D+00 0.508D+00 Coeff: 0.476D-05 0.287D-05-0.183D-04-0.180D-03-0.994D-03-0.346D-02 Coeff: -0.816D-02-0.444D-02 0.632D-01 0.446D+00 0.508D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.75D-05 DE=-2.14D-09 OVMax= 1.19D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 8.93D-01 5.27D-01 8.20D-01 7.42D-01 9.09D-01 CP: 8.35D-01 1.07D+00 1.13D+00 8.65D-01 1.01D+00 CP: 8.41D-01 E= -623.271852671929 Delta-E= -0.000000000601 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -623.271852671929 IErMin=12 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 7.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05 0.452D-05 0.367D-04 0.778D-04-0.698D-04-0.284D-03 Coeff-Com: -0.302D-02-0.121D-01-0.606D-02 0.723D-01 0.230D+00 0.719D+00 Coeff: -0.189D-05 0.452D-05 0.367D-04 0.778D-04-0.698D-04-0.284D-03 Coeff: -0.302D-02-0.121D-01-0.606D-02 0.723D-01 0.230D+00 0.719D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.77D-06 DE=-6.01D-10 OVMax= 3.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 8.93D-01 5.27D-01 8.20D-01 7.42D-01 9.09D-01 CP: 8.35D-01 1.07D+00 1.13D+00 8.71D-01 1.04D+00 CP: 9.21D-01 8.29D-01 E= -623.271852671982 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -623.271852671982 IErMin=13 ErrMin= 9.13D-08 ErrMax= 9.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 5.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-06 0.157D-05 0.181D-04 0.435D-04 0.574D-05 0.254D-04 Coeff-Com: -0.109D-02-0.542D-02-0.582D-02 0.139D-01 0.888D-01 0.350D+00 Coeff-Com: 0.560D+00 Coeff: -0.757D-06 0.157D-05 0.181D-04 0.435D-04 0.574D-05 0.254D-04 Coeff: -0.109D-02-0.542D-02-0.582D-02 0.139D-01 0.888D-01 0.350D+00 Coeff: 0.560D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=7.69D-07 DE=-5.32D-11 OVMax= 1.11D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 8.93D-01 5.27D-01 8.20D-01 7.42D-01 9.09D-01 CP: 8.35D-01 1.07D+00 1.13D+00 8.71D-01 1.04D+00 CP: 9.31D-01 8.54D-01 9.91D-01 E= -623.271852671973 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -623.271852671982 IErMin=14 ErrMin= 3.41D-08 ErrMax= 3.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-13 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-06-0.491D-06 0.940D-06 0.392D-05 0.201D-04 0.942D-04 Coeff-Com: 0.175D-03 0.278D-03-0.153D-02-0.113D-01-0.112D-01 0.108D-02 Coeff-Com: 0.247D+00 0.776D+00 Coeff: 0.203D-06-0.491D-06 0.940D-06 0.392D-05 0.201D-04 0.942D-04 Coeff: 0.175D-03 0.278D-03-0.153D-02-0.113D-01-0.112D-01 0.108D-02 Coeff: 0.247D+00 0.776D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.34D-06 DE= 9.78D-12 OVMax= 4.17D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 8.93D-01 5.27D-01 8.20D-01 7.42D-01 9.09D-01 CP: 8.35D-01 1.07D+00 1.13D+00 8.71D-01 1.04D+00 CP: 9.44D-01 8.74D-01 1.07D+00 9.54D-01 E= -623.271852671989 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 7.25D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -623.271852671989 IErMin=15 ErrMin= 7.25D-09 ErrMax= 7.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 4.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-07-0.250D-06-0.564D-06-0.746D-06 0.471D-05 0.310D-04 Coeff-Com: 0.900D-04 0.312D-03-0.306D-03-0.432D-02-0.753D-02-0.176D-01 Coeff-Com: 0.533D-01 0.240D+00 0.736D+00 Coeff: 0.997D-07-0.250D-06-0.564D-06-0.746D-06 0.471D-05 0.310D-04 Coeff: 0.900D-04 0.312D-03-0.306D-03-0.432D-02-0.753D-02-0.176D-01 Coeff: 0.533D-01 0.240D+00 0.736D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=1.71D-07 DE=-1.66D-11 OVMax= 1.09D-07 Error on total polarization charges = 0.01350 SCF Done: E(RPBE1PBE) = -623.271852672 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0037 KE= 6.209479731232D+02 PE=-3.002447182263D+03 EE= 9.851982426361D+02 Leave Link 502 at Tue Oct 1 21:37:49 2019, MaxMem= 262144000 cpu: 677.5 elap: 678.8 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 326 NBasis= 328 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 326 NOA= 46 NOB= 46 NVA= 280 NVB= 280 **** Warning!!: The largest alpha MO coefficient is 0.96129182D+02 Leave Link 801 at Tue Oct 1 21:37:49 2019, MaxMem= 262144000 cpu: 0.0 elap: 0.0 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry used by symmetrizing perturbed Fock matrices. MDV= 262144000 using IRadAn= 5. Solving linear equations simultaneously, MaxMat= 384. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 63. 63 vectors produced by pass 0 Test12= 2.04D-18 1.59D-11 XBig12= 2.79D+02 3.93D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.04D-18 1.59D-11 XBig12= 6.17D-01 2.63D-01. 63 vectors produced by pass 2 Test12= 2.04D-18 1.59D-11 XBig12= 2.52D-03 1.58D-02. 63 vectors produced by pass 3 Test12= 2.04D-18 1.59D-11 XBig12= 4.29D-06 3.90D-04. 63 vectors produced by pass 4 Test12= 2.04D-18 1.59D-11 XBig12= 6.60D-09 1.18D-05. 63 vectors produced by pass 5 Test12= 2.04D-18 1.59D-11 XBig12= 8.39D-12 3.55D-07. 63 vectors produced by pass 6 Test12= 2.04D-18 1.59D-11 XBig12= 1.02D-14 1.06D-08. 33 vectors produced by pass 7 Test12= 2.04D-18 1.59D-11 XBig12= 1.12D-17 3.61D-10. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 474 with 63 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 53.5100 Anisotropy = 170.4937 XX= -34.9164 YX= -6.7551 ZX= -2.2589 XY= 7.3443 YY= 28.5104 ZY= -3.3953 XZ= -4.2528 YZ= -6.6967 ZZ= 166.9360 Eigenvalues: -34.9696 28.3272 167.1725 2 C Isotropic = 70.1924 Anisotropy = 171.5386 XX= 21.3425 YX= -40.1531 ZX= -2.4164 XY= -37.4251 YY= 4.8380 ZY= -3.9933 XZ= -5.3677 YZ= -4.3499 ZZ= 184.3969 Eigenvalues: -26.7204 52.7462 184.5515 3 C Isotropic = 47.6940 Anisotropy = 195.6098 XX= 14.4143 YX= 30.0382 ZX= -1.1701 XY= 33.2587 YY= -49.2910 ZY= -5.3175 XZ= -1.0001 YZ= -5.1831 ZZ= 177.9586 Eigenvalues: -62.4227 27.4041 178.1005 4 C Isotropic = 64.3240 Anisotropy = 147.1644 XX= -18.2626 YX= 16.7386 ZX= -2.3141 XY= 18.5678 YY= 48.9044 ZY= -2.8745 XZ= -0.8406 YZ= -3.1454 ZZ= 162.3303 Eigenvalues: -22.6233 53.1617 162.4336 5 C Isotropic = 32.8956 Anisotropy = 174.9573 XX= -29.6463 YX= -10.7073 ZX= -1.9173 XY= -20.1607 YY= -21.1349 ZY= -3.7152 XZ= 0.1941 YZ= -2.8996 ZZ= 149.4679 Eigenvalues: -41.4385 -9.4086 149.5338 6 C Isotropic = 77.2083 Anisotropy = 144.0216 XX= 35.5710 YX= 8.5140 ZX= -2.0066 XY= -2.5102 YY= 22.9518 ZY= -3.1626 XZ= 5.6611 YZ= -4.5256 ZZ= 173.1021 Eigenvalues: 22.1599 36.2423 173.2227 7 H Isotropic = 24.0945 Anisotropy = 6.2399 XX= 26.5522 YX= -2.1826 ZX= -0.1083 XY= -2.0506 YY= 25.6169 ZY= 0.0638 XZ= -0.2208 YZ= -0.0510 ZZ= 20.1142 Eigenvalues: 20.1096 23.9194 28.2544 8 H Isotropic = 23.9136 Anisotropy = 4.8287 XX= 26.6668 YX= 1.0111 ZX= 0.0726 XY= 1.2727 YY= 24.3229 ZY= 0.0668 XZ= 0.0822 YZ= 0.0964 ZZ= 20.7512 Eigenvalues: 20.7488 23.8593 27.1328 9 H Isotropic = 24.5014 Anisotropy = 6.1696 XX= 24.0900 YX= 1.1567 ZX= 0.0492 XY= 0.3975 YY= 28.4775 ZY= 0.1598 XZ= 0.0932 YZ= 0.1432 ZZ= 20.9366 Eigenvalues: 20.9326 23.9571 28.6145 10 N Isotropic = 176.0883 Anisotropy = 58.4223 XX= 154.4933 YX= 46.8812 ZX= 1.1007 XY= 47.4043 YY= 176.7064 ZY= -0.1297 XZ= 2.6070 YZ= 8.0226 ZZ= 197.0651 Eigenvalues: 117.1540 196.0744 215.0365 11 C Isotropic = 21.1376 Anisotropy = 119.5769 XX= -38.3833 YX= 32.2695 ZX= 2.0303 XY= 24.4691 YY= 1.3453 ZY= 3.7448 XZ= 4.4594 YZ= 6.0415 ZZ= 100.4508 Eigenvalues: -53.1539 15.7112 100.8556 12 N Isotropic = 107.4768 Anisotropy = 69.9717 XX= 147.1218 YX= -16.4248 ZX= 8.7684 XY= -24.3346 YY= 44.3392 ZY= 11.7672 XZ= 10.4340 YZ= -0.7985 ZZ= 130.9695 Eigenvalues: 39.8745 128.4313 154.1246 13 O Isotropic = 2.3030 Anisotropy = 489.7240 XX= -159.0471 YX= -80.8683 ZX= 21.5015 XY= -49.3223 YY= -160.5909 ZY= 22.3697 XZ= 34.9191 YZ= 19.3314 ZZ= 326.5471 Eigenvalues: -227.0895 -94.7871 328.7857 14 N Isotropic = 104.0243 Anisotropy = 70.7130 XX= 53.6967 YX= -44.8224 ZX= 8.9739 XY= -42.4612 YY= 127.8145 ZY= 10.9319 XZ= 5.7603 YZ= 13.1477 ZZ= 130.5617 Eigenvalues: 32.0942 128.8124 151.1663 15 C Isotropic = 24.2505 Anisotropy = 114.8460 XX= -16.1049 YX= 36.4217 ZX= 3.1985 XY= 46.1744 YY= -11.4758 ZY= 2.0402 XZ= 4.9774 YZ= 6.5907 ZZ= 100.3320 Eigenvalues: -55.1532 27.0901 100.8145 16 H Isotropic = 24.8286 Anisotropy = 8.1231 XX= 29.5654 YX= 0.5786 ZX= -1.9138 XY= -0.7432 YY= 25.2469 ZY= 0.9850 XZ= -3.2930 YZ= 1.7941 ZZ= 19.6735 Eigenvalues: 18.7573 25.4845 30.2440 17 O Isotropic = -0.8175 Anisotropy = 532.4295 XX= -135.0710 YX= -29.7059 ZX= 17.6022 XY= -79.0395 YY= -216.7225 ZY= 30.4971 XZ= 45.6381 YZ= 55.3655 ZZ= 349.3409 Eigenvalues: -248.5117 -108.0763 354.1355 18 H Isotropic = 25.0061 Anisotropy = 7.9127 XX= 25.7791 YX= -1.4460 ZX= 1.3689 XY= -0.2911 YY= 29.2360 ZY= -1.7802 XZ= 2.4604 YZ= -3.2450 ZZ= 20.0031 Eigenvalues: 18.9592 25.7778 30.2812 19 H Isotropic = 22.9873 Anisotropy = 14.9646 XX= 27.0885 YX= -1.7695 ZX= 0.2272 XY= -6.4563 YY= 30.0084 ZY= -1.0098 XZ= 0.4654 YZ= -1.0374 ZZ= 11.8649 Eigenvalues: 11.8064 24.1917 32.9637 20 H Isotropic = 26.9807 Anisotropy = 10.8395 XX= 34.1130 YX= -1.8057 ZX= -0.7091 XY= 2.3196 YY= 26.1029 ZY= -0.0522 XZ= -1.4357 YZ= -0.1643 ZZ= 20.7262 Eigenvalues: 20.6394 26.0956 34.2070 Max diff in PS couplings: IJMax= 17 15 Diff= 1.76D-10 IJMaxR= 15 4 DiffR= 4.31D-08 There are 140 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 140. 120 vectors produced by pass 0 Test12= 1.29D-18 1.00D-11 XBig12= 4.65D+01 4.11D+00. 120 vectors produced by pass 1 Test12= 1.29D-18 1.00D-11 XBig12= 3.94D-01 2.37D-01. 120 vectors produced by pass 2 Test12= 1.29D-18 1.00D-11 XBig12= 4.38D-03 1.31D-02. 120 vectors produced by pass 3 Test12= 1.29D-18 1.00D-11 XBig12= 1.19D-05 4.15D-04. 120 vectors produced by pass 4 Test12= 1.29D-18 1.00D-11 XBig12= 2.38D-08 2.60D-05. 120 vectors produced by pass 5 Test12= 1.29D-18 1.00D-11 XBig12= 2.72D-11 8.30D-07. 120 vectors produced by pass 6 Test12= 1.29D-18 1.00D-11 XBig12= 2.71D-14 1.87D-08. 120 vectors produced by pass 7 Test12= 1.29D-18 1.00D-11 XBig12= 1.82D-17 4.06D-10. 102 vectors produced by pass 8 Test12= 1.29D-18 1.00D-11 XBig12= 1.43D-18 1.15D-10. 11 vectors produced by pass 9 Test12= 1.29D-18 1.00D-11 XBig12= 4.99D-20 2.45D-11. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 1073 with 120 vectors. Max diff in FC couplings: IJMax= 17 15 Diff= 1.05D-06 IJMaxR= 14 13 DiffR= 3.00D-04 Max diff in SD couplings: IJMax= 17 12 Diff= 3.43D-09 IJMaxR= 20 17 DiffR= 2.95D-05 There are a total of 460214 grid points. ElSum from density= 184.0000234609 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.357082D+02 0.000000D+00 3 0.203987D-01 0.321749D+02 0.000000D+00 4 0.287703D+01 -0.114318D+01 0.349350D+02 0.000000D+00 5 0.467085D+00 0.291139D+01 0.399230D-01 0.339949D+02 0.000000D+00 6 0.330650D+02 -0.311566D+00 0.271057D+01 0.740881D+00 0.356045D+02 7 0.637895D-01 0.194052D+02 0.270535D+00 0.931456D+00 -0.125749D+00 8 0.965740D+00 0.211724D+00 0.185111D+02 0.241406D+00 0.102380D+01 9 -0.138468D+00 0.949032D+00 0.516737D-01 0.183678D+02 0.827209D-01 10 0.820631D+00 0.170586D-01 0.185796D+01 0.188749D+01 0.250364D+02 11 0.365727D+00 0.131572D+01 -0.211511D+00 0.163520D+01 0.432599D+00 12 -0.115911D+01 -0.220401D+00 0.683062D-01 0.533160D+00 0.120887D+01 13 0.486731D+00 -0.354621D-02 0.992885D-01 0.714664D-01 -0.517695D+00 14 0.911652D+01 0.564626D+00 0.107945D+00 0.163328D+00 -0.344743D+00 15 0.328564D+02 0.446826D+00 0.241868D+01 -0.457667D+00 0.185187D+01 16 0.521452D+00 0.113498D+00 0.388112D-01 -0.373397D-02 0.161940D-02 17 0.230820D+01 0.134981D+01 -0.195080D-01 0.156585D+00 0.122462D+00 18 -0.662190D-01 -0.304095D-02 -0.493907D-02 0.187589D-01 0.100471D+00 19 0.308092D-01 -0.332267D-01 0.214842D+00 0.101490D+01 0.802058D-01 20 0.144479D+00 -0.308725D-01 0.247980D-01 0.458150D+00 0.332037D+00 6 7 8 9 10 6 0.000000D+00 7 0.747751D+00 0.000000D+00 8 -0.144016D+00 0.219334D+00 0.000000D+00 9 0.700534D+00 0.204121D-01 0.249083D+00 0.000000D+00 10 0.739702D+00 -0.312445D-01 0.638974D-01 0.747546D+00 0.000000D+00 11 0.350472D+02 0.133944D+00 0.408028D-01 0.148030D+00 -0.469261D+00 12 0.833420D+01 0.230250D-02 -0.215407D-01 0.377036D-01 0.441888D+00 13 0.115403D+01 0.532742D-01 -0.148535D-01 0.152305D-01 0.919655D+01 14 -0.129932D+01 -0.798328D-01 0.989302D-01 -0.277750D-01 0.246927D+00 15 0.892090D+00 0.593274D+00 0.895481D-01 0.553008D-01 0.522925D+00 16 -0.700336D-01 0.114320D-02 0.476226D-02 -0.896881D-04 0.115300D-01 17 0.507278D+00 0.220874D-01 0.845660D-02 -0.919431D-02 0.154551D-01 18 0.553574D+00 -0.144379D-02 0.420603D-04 0.430611D-02 0.840616D-02 19 0.381433D+00 0.777207D-02 0.137332D-01 0.738777D-02 0.271462D+02 20 0.753156D+00 0.719919D-02 0.143922D-02 0.659565D-03 0.263038D+02 11 12 13 14 15 11 0.000000D+00 12 0.191429D+02 0.000000D+00 13 -0.168775D+02 0.709872D+01 0.000000D+00 14 -0.879959D+00 -0.144371D+02 0.240740D-02 0.000000D+00 15 0.207346D+01 -0.740860D+00 -0.127902D+00 0.194748D+02 0.000000D+00 16 0.686107D+00 0.113366D+01 0.304964D-01 0.270870D+02 -0.842365D-01 17 -0.108915D+00 -0.306565D+00 0.630641D-02 0.557436D+01 -0.156184D+02 18 -0.108045D+00 0.269318D+02 0.198231D+00 0.106419D+01 0.695878D+00 19 0.136137D-01 -0.911570D-01 -0.993403D+00 -0.147771D-01 -0.196243D-02 20 -0.507341D-01 -0.418447D-02 0.230081D+00 0.103508D-01 0.578338D-01 16 17 18 19 20 16 0.000000D+00 17 0.151933D+00 0.000000D+00 18 0.463311D-01 0.267682D-01 0.000000D+00 19 -0.604134D-03 0.227091D-02 0.982496D-03 0.000000D+00 20 0.309513D-03 0.106634D-01 -0.196895D-02 0.134633D+00 0.000000D+00 Fermi Contact (FC) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.704711D+02 0.000000D+00 3 0.402573D-01 0.634980D+02 0.000000D+00 4 0.567789D+01 -0.225610D+01 0.689451D+02 0.000000D+00 5 0.921805D+00 0.574569D+01 0.787891D-01 0.670898D+02 0.000000D+00 6 0.652545D+02 -0.614884D+00 0.534938D+01 0.146215D+01 0.702664D+02 7 0.500550D+00 0.152271D+03 0.212286D+01 0.730905D+01 -0.986742D+00 8 0.757807D+01 0.166138D+01 0.145255D+03 0.189429D+01 0.803365D+01 9 -0.108654D+01 0.744696D+01 0.405479D+00 0.144131D+03 0.649103D+00 10 0.465472D+00 0.967585D-02 0.105386D+01 0.107061D+01 0.142009D+02 11 0.721772D+00 0.259660D+01 -0.417422D+00 0.322710D+01 0.853744D+00 12 -0.657461D+00 -0.125014D+00 0.387441D-01 0.302415D+00 0.685689D+00 13 -0.517969D+00 0.377380D-02 -0.105661D+00 -0.760532D-01 0.550921D+00 14 0.517100D+01 0.320263D+00 0.612275D-01 0.926419D-01 -0.195542D+00 15 0.648430D+02 0.881822D+00 0.477332D+01 -0.903217D+00 0.365471D+01 16 0.409179D+01 0.890610D+00 0.304548D+00 -0.293001D-01 0.127072D-01 17 -0.245634D+01 -0.143644D+01 0.207601D-01 -0.166634D+00 -0.130322D+00 18 -0.519614D+00 -0.238621D-01 -0.387564D-01 0.147199D+00 0.788388D+00 19 0.241757D+00 -0.260727D+00 0.168585D+01 0.796379D+01 0.629367D+00 20 0.113371D+01 -0.242254D+00 0.194588D+00 0.359506D+01 0.260546D+01 6 7 8 9 10 6 0.000000D+00 7 0.586753D+01 0.000000D+00 8 -0.113008D+01 0.684321D+01 0.000000D+00 9 0.549702D+01 0.636855D+00 0.777138D+01 0.000000D+00 10 0.419568D+00 -0.704651D-01 0.144107D+00 0.168593D+01 0.000000D+00 11 0.691666D+02 0.105104D+01 0.320175D+00 0.116158D+01 -0.266170D+00 12 0.472726D+01 0.519280D-02 -0.485804D-01 0.850324D-01 0.720380D-01 13 -0.122810D+01 -0.225418D+00 0.628492D-01 -0.644445D-01 -0.281283D+01 14 -0.736990D+00 -0.180046D+00 0.223116D+00 -0.626406D-01 0.402548D-01 15 0.176056D+01 0.465537D+01 0.702675D+00 0.433940D+00 0.296610D+00 16 -0.549547D+00 0.356678D-01 0.148582D+00 -0.279826D-02 0.260034D-01 17 -0.539835D+00 -0.934579D-01 -0.357822D-01 0.389036D-01 -0.472706D-02 18 0.434384D+01 -0.450463D-01 0.131228D-02 0.134350D+00 0.189583D-01 19 0.299307D+01 0.242488D+00 0.428476D+00 0.230498D+00 0.612223D+02 20 0.590995D+01 0.224614D+00 0.449036D-01 0.205784D-01 0.593226D+02 11 12 13 14 15 11 0.000000D+00 12 0.108581D+02 0.000000D+00 13 0.179607D+02 -0.217119D+01 0.000000D+00 14 -0.499124D+00 -0.235358D+01 -0.736319D-03 0.000000D+00 15 0.409203D+01 -0.420225D+00 0.136111D+00 0.110463D+02 0.000000D+00 16 0.538382D+01 0.255673D+01 -0.129039D+00 0.610888D+02 -0.660995D+00 17 0.115905D+00 0.937650D-01 0.361885D-02 -0.170496D+01 0.166208D+02 18 -0.847822D+00 0.607390D+02 -0.838771D+00 0.240004D+01 0.546049D+01 19 0.106826D+00 -0.205585D+00 0.420336D+01 -0.333265D-01 -0.153990D-01 20 -0.398105D+00 -0.943716D-02 -0.973534D+00 0.233439D-01 0.453816D+00 16 17 18 19 20 16 0.000000D+00 17 -0.642870D+00 0.000000D+00 18 0.144553D+01 -0.113264D+00 0.000000D+00 19 -0.188490D-01 -0.960884D-02 0.306538D-01 0.000000D+00 20 0.965680D-02 -0.451196D-01 -0.614311D-01 0.420055D+01 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.769302D+00 0.000000D+00 3 -0.402346D+00 0.601613D+00 0.000000D+00 4 0.927301D+00 -0.581132D+00 0.793744D+00 0.000000D+00 5 -0.277402D+00 0.610625D+00 -0.260341D+00 0.514269D+00 0.000000D+00 6 0.382622D+00 -0.168921D+00 0.563198D+00 -0.106688D+00 0.443358D+00 7 -0.398506D-02 0.520642D-01 0.166996D-03 -0.724503D-02 0.317987D-02 8 -0.845091D-02 0.397209D-02 0.496481D-01 0.347553D-02 -0.473233D-02 9 0.261743D-02 -0.521416D-02 -0.124494D-02 0.468525D-01 -0.284273D-02 10 -0.201786D+00 0.602404D+00 -0.570729D-01 0.424641D+00 -0.185450D+00 11 0.862168D-02 0.460327D-01 -0.782443D-02 0.735875D-02 0.730945D-02 12 0.507236D-01 0.629274D-01 0.610782D-01 0.219879D-01 0.177253D+00 13 0.436990D+00 -0.102338D+00 0.347147D+00 -0.206496D+00 0.372234D+00 14 -0.921155D-01 0.313473D+00 -0.815499D-01 0.181589D+00 -0.404419D-01 15 0.314583D+00 -0.194220D-01 0.535633D-01 -0.355819D-01 0.248364D-01 16 0.697337D-02 -0.185738D-02 0.463591D-03 -0.302511D-02 0.522792D-03 17 -0.331385D-01 0.453287D+00 -0.180592D+00 0.369881D+00 -0.109774D+00 18 -0.203851D-02 -0.771240D-03 -0.176621D-02 -0.166586D-02 0.551478D-03 19 0.449595D-02 -0.875047D-02 -0.365128D-02 0.424320D-02 -0.700402D-02 20 -0.426126D-02 -0.427297D-02 0.412166D-02 -0.594644D-02 -0.853122D-02 6 7 8 9 10 6 0.000000D+00 7 0.331652D-03 0.000000D+00 8 -0.132871D-02 0.164846D-02 0.000000D+00 9 -0.598913D-02 0.692311D-03 0.185233D-02 0.000000D+00 10 0.463696D+00 0.287335D-02 -0.398975D-02 -0.134826D-01 0.000000D+00 11 0.234308D+00 0.344604D-03 0.288018D-02 0.454363D-03 0.111842D+00 12 -0.170112D+00 -0.465656D-02 -0.130692D-02 -0.129319D-02 0.210781D+00 13 -0.435488D-01 -0.206744D-02 0.320566D-02 -0.564319D-02 0.405637D+00 14 0.175016D-03 0.361503D-02 -0.167520D-02 -0.164092D-03 -0.387607D-01 15 0.312469D-01 -0.381034D-02 0.172160D-02 0.272903D-02 -0.691119D-03 16 -0.197695D-02 0.540258D-03 0.146503D-03 0.875177D-03 -0.306826D-02 17 0.429681D+00 0.194605D-02 -0.299063D-02 0.225859D-03 -0.110766D+00 18 0.663627D-02 -0.413262D-03 0.367726D-03 -0.753634D-04 -0.188035D-02 19 0.293386D-02 -0.103961D-02 -0.394202D-03 -0.134651D-02 0.109898D+00 20 0.330414D-03 -0.164572D-02 0.972578D-04 0.571621D-02 0.127612D+00 11 12 13 14 15 11 0.000000D+00 12 0.206069D+00 0.000000D+00 13 0.593528D+00 0.220487D+01 0.000000D+00 14 0.105601D+00 0.970748D+00 0.400152D+00 0.000000D+00 15 -0.722103D-02 0.104163D+00 -0.301015D-01 0.209360D+00 0.000000D+00 16 0.173823D-02 0.110368D-01 -0.135427D-01 0.750403D-01 -0.156083D-01 17 -0.272227D-01 0.409764D+00 -0.189450D+00 0.254171D+01 0.965673D+00 18 -0.144075D-01 0.726861D-01 -0.594101D-01 0.114037D-01 0.111390D-02 19 -0.549190D-02 -0.886073D-02 0.365342D-01 -0.356802D-02 -0.450732D-03 20 -0.336911D-02 -0.130225D-02 0.124607D-01 -0.197590D-02 0.891720D-03 16 17 18 19 20 16 0.000000D+00 17 -0.653995D-01 0.000000D+00 18 0.624210D-02 -0.152901D-01 0.000000D+00 19 0.204587D-03 -0.154790D-02 0.143010D-02 0.000000D+00 20 -0.619919D-04 -0.265799D-04 -0.829438D-04 -0.233975D-02 0.000000D+00 Spin-dipolar (SD) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.151824D+01 0.000000D+00 3 -0.794039D+00 0.118730D+01 0.000000D+00 4 0.183005D+01 -0.114688D+01 0.156647D+01 0.000000D+00 5 -0.547459D+00 0.120508D+01 -0.513790D+00 0.101492D+01 0.000000D+00 6 0.755114D+00 -0.333369D+00 0.111149D+01 -0.210552D+00 0.874977D+00 7 -0.312704D-01 0.408542D+00 0.131040D-02 -0.568511D-01 0.249521D-01 8 -0.663134D-01 0.311686D-01 0.389584D+00 0.272721D-01 -0.371341D-01 9 0.205387D-01 -0.409150D-01 -0.976890D-02 0.367647D+00 -0.223066D-01 10 -0.114456D+00 0.341691D+00 -0.323725D-01 0.240862D+00 -0.105189D+00 11 0.170151D-01 0.908466D-01 -0.154417D-01 0.145227D-01 0.144254D-01 12 0.287710D-01 0.356932D-01 0.346443D-01 0.124718D-01 0.100540D+00 13 -0.465036D+00 0.108906D+00 -0.369428D+00 0.219750D+00 -0.396124D+00 14 -0.522491D-01 0.177806D+00 -0.462561D-01 0.103000D+00 -0.229391D-01 15 0.620837D+00 -0.383297D-01 0.105708D+00 -0.702218D-01 0.490152D-01 16 0.547193D-01 -0.145747D-01 0.363775D-02 -0.237377D-01 0.410230D-02 17 0.352654D-01 -0.482379D+00 0.192183D+00 -0.393620D+00 0.116820D+00 18 -0.159960D-01 -0.605185D-02 -0.138593D-01 -0.130718D-01 0.432739D-02 19 0.352793D-01 -0.686641D-01 -0.286512D-01 0.332960D-01 -0.549599D-01 20 -0.334377D-01 -0.335296D-01 0.323423D-01 -0.466612D-01 -0.669437D-01 6 7 8 9 10 6 0.000000D+00 7 0.260244D-02 0.000000D+00 8 -0.104262D-01 0.514320D-01 0.000000D+00 9 -0.469962D-01 0.216001D-01 0.577926D-01 0.000000D+00 10 0.263014D+00 0.648022D-02 -0.899803D-02 -0.304071D-01 0.000000D+00 11 0.462412D+00 0.270408D-02 0.226005D-01 0.356535D-02 0.634382D-01 12 -0.964894D-01 -0.105019D-01 -0.294748D-02 -0.291651D-02 0.343622D-01 13 0.463438D-01 0.874789D-02 -0.135640D-01 0.238779D-01 -0.124067D+00 14 0.992715D-04 0.815293D-02 -0.377805D-02 -0.370075D-03 -0.631888D-02 15 0.616666D-01 -0.298994D-01 0.135092D-01 0.214144D-01 -0.392011D-03 16 -0.155129D-01 0.168560D-01 0.457088D-02 0.273055D-01 -0.691980D-02 17 -0.457258D+00 -0.823427D-02 0.126542D-01 -0.955670D-03 0.338787D-01 18 0.520742D-01 -0.128938D-01 0.114730D-01 -0.235133D-02 -0.424073D-02 19 0.230217D-01 -0.324358D-01 -0.122991D-01 -0.420111D-01 0.247852D+00 20 0.259273D-02 -0.513463D-01 0.303444D-02 0.178346D+00 0.287801D+00 11 12 13 14 15 11 0.000000D+00 12 0.116885D+00 0.000000D+00 13 -0.631621D+00 -0.674375D+00 0.000000D+00 14 0.598984D-01 0.158254D+00 -0.122389D+00 0.000000D+00 15 -0.142509D-01 0.590825D-01 0.320334D-01 0.118752D+00 0.000000D+00 16 0.136397D-01 0.248912D-01 0.573030D-01 0.169237D+00 -0.122477D+00 17 0.289698D-01 -0.125329D+00 -0.108713D+00 -0.777400D+00 -0.102765D+01 18 -0.113054D+00 0.163928D+00 0.251380D+00 0.257186D-01 0.874065D-02 19 -0.430944D-01 -0.199835D-01 -0.154586D+00 -0.804691D-02 -0.353685D-02 20 -0.264371D-01 -0.293694D-02 -0.527245D-01 -0.445621D-02 0.699724D-02 16 17 18 19 20 16 0.000000D+00 17 0.276723D+00 0.000000D+00 18 0.194753D+00 0.646968D-01 0.000000D+00 19 0.638309D-02 0.654957D-02 0.446191D-01 0.000000D+00 20 -0.193415D-02 0.112467D-03 -0.258784D-02 -0.730002D-01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.338951D+01 0.000000D+00 3 0.441239D-01 -0.306298D+01 0.000000D+00 4 0.104464D+00 0.648331D-03 -0.354536D+01 0.000000D+00 5 -0.139084D+00 0.109348D+00 0.578578D-01 -0.282359D+01 0.000000D+00 6 -0.297480D+01 -0.258428D+00 0.874688D-01 0.146250D+00 -0.274835D+01 7 -0.149817D+00 0.942546D-02 -0.103347D+00 0.325543D-01 0.357512D-01 8 0.314180D-01 -0.104343D+00 -0.282851D-02 -0.124521D+00 0.327543D-01 9 0.351921D-01 0.318547D-01 -0.129687D+00 0.356071D-01 -0.114927D+00 10 -0.390557D-01 -0.668162D-01 0.266084D+00 -0.334113D+00 -0.396307D+01 11 0.881885D-01 0.100745D+00 0.121327D-02 0.103124D-01 0.173839D-01 12 -0.542021D-01 0.570307D-01 -0.112956D-01 -0.269704D-01 0.264873D+00 13 0.589231D+00 0.166342D+00 0.525021D-01 -0.419576D-01 0.130444D-01 14 0.239288D-01 0.342515D+00 -0.219777D-03 -0.112168D-02 0.100376D-01 15 -0.122175D+01 0.601596D-01 0.779447D-01 -0.351267D-03 0.993307D-02 16 0.450319D-01 0.441207D-01 0.296150D-01 0.294742D-01 0.362929D-01 17 -0.370863D+00 0.254458D-01 -0.201555D-01 0.143004D-01 0.320776D-01 18 0.372517D-01 0.412675D-01 0.281976D-01 0.287592D-01 0.413217D-01 19 0.214080D-01 0.174680D-01 0.396464D-01 0.502856D-01 -0.997287D-01 20 0.274935D-01 0.265679D-01 0.356649D-01 -0.668667D-01 -0.902511D-01 6 7 8 9 10 6 0.000000D+00 7 0.165654D-01 0.000000D+00 8 0.307637D-01 0.356758D-02 0.000000D+00 9 0.381470D-01 0.438641D-01 0.488301D-03 0.000000D+00 10 -0.609304D+00 0.313787D-01 0.478682D-01 -0.442302D-01 0.000000D+00 11 -0.165520D+01 0.286867D-01 0.267856D-01 0.239620D-01 -0.674644D-01 12 -0.103786D+00 0.231344D-01 0.241330D-01 0.247308D-01 0.496699D-01 13 -0.834926D+00 0.312194D-01 0.299275D-01 0.151443D-01 0.102000D+01 14 -0.571838D-01 0.389462D-01 0.253830D-01 0.243310D-01 -0.489498D-02 15 0.941848D-01 -0.520467D-01 0.245008D-01 0.257687D-01 0.474359D-02 16 0.358094D-01 0.324648D-01 0.297014D-01 0.309936D-01 0.286404D-01 17 0.533846D+00 -0.470703D-01 0.169010D-01 0.202425D-01 0.672414D-02 18 0.398091D-01 0.364503D-01 0.307507D-01 0.309023D-01 0.271640D-01 19 -0.491455D-01 0.328668D-01 0.389702D-01 0.518926D-01 0.415748D+00 20 0.259151D-01 0.324264D-01 0.226142D-01 -0.510052D-01 0.657767D+00 11 12 13 14 15 11 0.000000D+00 12 -0.428145D+01 0.000000D+00 13 -0.107875D+02 -0.480600D+01 0.000000D+00 14 -0.481128D+00 0.164640D+01 -0.132415D+01 0.000000D+00 15 -0.664481D-01 -0.477907D+00 -0.568731D-01 -0.437641D+01 0.000000D+00 16 0.440649D-01 0.126811D+00 0.744687D-02 0.331449D+00 -0.108286D+00 17 -0.559574D-01 -0.130835D+01 -0.146991D+00 -0.522453D+01 -0.109264D+02 18 -0.109329D+00 0.331975D+00 -0.249049D+00 0.124312D+00 0.442016D-01 19 -0.908611D-01 0.175489D-01 -0.310656D+00 0.161200D-01 0.132739D-01 20 0.312771D-01 0.384714D-01 0.643987D-01 0.277044D-01 0.255337D-01 16 17 18 19 20 16 0.000000D+00 17 -0.260982D+00 0.000000D+00 18 0.205244D-01 0.121027D-01 0.000000D+00 19 0.284256D-01 0.179097D-01 0.193239D-01 0.000000D+00 20 0.331922D-01 0.232758D-01 0.356407D-01 0.168340D+00 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.668928D+01 0.000000D+00 3 0.870796D-01 -0.604487D+01 0.000000D+00 4 0.206163D+00 0.127950D-02 -0.699685D+01 0.000000D+00 5 -0.274485D+00 0.215801D+00 0.114184D+00 -0.557242D+01 0.000000D+00 6 -0.587083D+01 -0.510014D+00 0.172622D+00 0.288628D+00 -0.542394D+01 7 -0.117560D+01 0.739607D-01 -0.810952D+00 0.255450D+00 0.280537D+00 8 0.246534D+00 -0.818769D+00 -0.221950D-01 -0.977103D+00 0.257020D+00 9 0.276149D+00 0.249961D+00 -0.101764D+01 0.279406D+00 -0.901824D+00 10 -0.221529D-01 -0.378990D-01 0.150926D+00 -0.189513D+00 -0.224790D+01 11 0.174042D+00 0.198824D+00 0.239443D-02 0.203519D-01 0.343075D-01 12 -0.307441D-01 0.323485D-01 -0.640702D-02 -0.152979D-01 0.150239D+00 13 -0.627048D+00 -0.177018D+00 -0.558717D-01 0.446505D-01 -0.138816D-01 14 0.135727D-01 0.194278D+00 -0.124660D-03 -0.636232D-03 0.569346D-02 15 -0.241116D+01 0.118726D+00 0.153826D+00 -0.693233D-03 0.196032D-01 16 0.353361D+00 0.346211D+00 0.232386D+00 0.231281D+00 0.284787D+00 17 0.394665D+00 -0.270789D-01 0.214491D-01 -0.152182D-01 -0.341363D-01 18 0.292311D+00 0.323822D+00 0.221264D+00 0.225671D+00 0.324247D+00 19 0.167987D+00 0.137070D+00 0.311101D+00 0.394586D+00 -0.782561D+00 20 0.215739D+00 0.208476D+00 0.279859D+00 -0.524696D+00 -0.708192D+00 6 7 8 9 10 6 0.000000D+00 7 0.129987D+00 0.000000D+00 8 0.241400D+00 0.111308D+00 0.000000D+00 9 0.299336D+00 0.136856D+01 0.152350D-01 0.000000D+00 10 -0.345605D+00 0.707679D-01 0.107956D+00 -0.997517D-01 0.000000D+00 11 -0.326657D+01 0.225102D+00 0.210184D+00 0.188028D+00 -0.382666D-01 12 -0.588688D-01 0.521748D-01 0.544268D-01 0.557749D-01 0.809734D-02 13 0.888512D+00 -0.132098D+00 -0.126632D+00 -0.640796D-01 -0.311974D+00 14 -0.324353D-01 0.878347D-01 0.572460D-01 0.548733D-01 -0.797994D-03 15 0.185876D+00 -0.408405D+00 0.192256D+00 0.202205D+00 0.269062D-02 16 0.280993D+00 0.101290D+01 0.926682D+00 0.966999D+00 0.645923D-01 17 -0.568108D+00 0.199167D+00 -0.715129D-01 -0.856517D-01 -0.205663D-02 18 0.312378D+00 0.113725D+01 0.959420D+00 0.964152D+00 0.612625D-01 19 -0.385640D+00 0.102544D+01 0.121587D+01 0.161905D+01 0.937630D+00 20 0.203353D+00 0.101170D+01 0.705561D+00 -0.159136D+01 0.148345D+01 11 12 13 14 15 11 0.000000D+00 12 -0.242849D+01 0.000000D+00 13 0.114798D+02 0.146995D+01 0.000000D+00 14 -0.272902D+00 0.268401D+00 0.405002D+00 0.000000D+00 15 -0.131137D+00 -0.271075D+00 0.605233D-01 -0.248235D+01 0.000000D+00 16 0.345773D+00 0.285995D+00 -0.315098D-01 0.747512D+00 -0.849709D+00 17 0.595488D-01 0.400169D+00 -0.843487D-01 0.159796D+01 0.116277D+02 18 -0.857890D+00 0.748699D+00 0.105380D+01 0.280360D+00 0.346846D+00 19 -0.712978D+00 0.395777D-01 0.131447D+01 0.363551D-01 0.104159D+00 20 0.245428D+00 0.867640D-01 -0.272488D+00 0.624813D-01 0.200361D+00 16 17 18 19 20 16 0.000000D+00 17 0.110429D+01 0.000000D+00 18 0.640361D+00 -0.512098D-01 0.000000D+00 19 0.886878D+00 -0.757808D-01 0.602904D+00 0.000000D+00 20 0.103559D+01 -0.984864D-01 0.111199D+01 0.525220D+01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.163188D+00 0.000000D+00 3 0.203988D-01 0.128000D+00 0.000000D+00 4 0.258361D-01 0.282163D-02 0.124188D+00 0.000000D+00 5 0.414413D-01 0.217927D-01 0.159067D-01 0.159654D+00 0.000000D+00 6 0.196431D+00 0.237312D-01 0.243048D-01 0.286353D-01 0.195386D+00 7 -0.954830D-02 0.135113D+00 -0.356858D-01 -0.552885D-01 -0.388586D-01 8 -0.478929D-01 -0.328120D-01 0.113673D+00 -0.356344D-01 -0.475200D-01 9 -0.402587D-01 -0.558242D-01 -0.365330D-01 0.126062D+00 -0.139775D-01 10 -0.255862D-01 -0.310205D-01 -0.355817D-01 -0.728478D-03 0.145498D+00 11 0.518160D-01 -0.150902D-01 -0.161048D-01 -0.154384D-01 0.472975D-01 12 0.318821D-01 -0.253209D-01 -0.253036D-01 -0.265361D-01 -0.199718D-01 13 -0.333840D-01 -0.345255D-01 -0.293816D-01 -0.276923D-01 0.137842D-01 14 0.363292D-01 -0.263500D-01 -0.267709D-01 -0.245124D-01 -0.189163D-01 15 0.208586D+00 0.387703D-01 -0.152283D-01 -0.146689D-01 -0.662873D-02 16 -0.586264D-01 -0.457212D-01 -0.385060D-01 -0.375110D-01 -0.412265D-01 17 -0.438421D-02 0.165259D-01 -0.225955D-01 -0.267805D-01 -0.280983D-01 18 -0.500032D-01 -0.460290D-01 -0.381269D-01 -0.386484D-01 -0.414218D-01 19 -0.254088D-01 -0.355237D-01 -0.459525D-01 -0.667700D-01 -0.387239D-01 20 -0.410770D-01 -0.355885D-01 -0.313591D-01 0.135136D-01 -0.597059D-01 6 7 8 9 10 6 0.000000D+00 7 -0.435865D-01 0.000000D+00 8 -0.396391D-01 -0.844935D-02 0.000000D+00 9 -0.451037D-01 -0.532393D-01 -0.690653D-02 0.000000D+00 10 0.164101D-01 -0.410014D-01 -0.391003D-01 0.857630D-02 0.000000D+00 11 0.215420D+00 -0.292193D-01 -0.309083D-01 -0.301117D-01 0.263336D-01 12 0.368473D-01 -0.319006D-01 -0.318792D-01 -0.332869D-01 -0.248124D-01 13 -0.208819D-03 -0.387685D-01 -0.337258D-01 -0.294220D-01 0.324140D-01 14 0.316644D-01 -0.302113D-01 -0.318143D-01 -0.322003D-01 -0.254233D-01 15 0.510901D-01 0.322648D-01 -0.264725D-01 -0.303597D-01 -0.202333D-01 16 -0.499912D-01 -0.384380D-01 -0.355372D-01 -0.370332D-01 -0.365283D-01 17 -0.339136D-01 0.496459D-01 -0.214483D-01 -0.320091D-01 -0.306298D-01 18 -0.573674D-01 -0.433286D-01 -0.368719D-01 -0.370300D-01 -0.332838D-01 19 0.317180D-01 -0.401973D-01 -0.461023D-01 -0.616289D-01 0.130961D+00 20 -0.626466D-01 -0.389045D-01 -0.265483D-01 0.599683D-01 0.112131D+00 11 12 13 14 15 11 0.000000D+00 12 0.194872D+00 0.000000D+00 13 0.135742D+00 -0.983845D-02 0.000000D+00 14 0.181133D-01 0.169007D+00 -0.470366D-01 0.000000D+00 15 0.410415D-01 0.172558D-01 -0.299797D-01 0.192109D+00 0.000000D+00 16 -0.636496D-01 -0.361497D-01 -0.554901D-01 0.153712D+00 -0.269347D-01 17 -0.310777D-01 -0.495646D-01 -0.425317D-01 -0.176891D-01 0.124271D+00 18 -0.226758D-01 0.155540D+00 0.759827D-02 -0.358140D-01 -0.638896D-01 19 0.497761D-01 -0.195112D-01 0.131181D+00 -0.227751D-01 -0.179231D-01 20 -0.463231D-01 -0.431226D-01 -0.411930D-01 -0.359836D-01 -0.307742D-01 16 17 18 19 20 16 0.000000D+00 17 -0.242248D-03 0.000000D+00 18 -0.215316D-01 -0.576551D-01 0.000000D+00 19 -0.340812D-01 -0.301995D-01 -0.238402D-01 0.000000D+00 20 -0.396339D-01 -0.325632D-01 -0.425283D-01 -0.172848D+00 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.322056D+00 0.000000D+00 3 0.402575D-01 0.252610D+00 0.000000D+00 4 0.509881D-01 0.556856D-02 0.245088D+00 0.000000D+00 5 0.817854D-01 0.430084D-01 0.313922D-01 0.315082D+00 0.000000D+00 6 0.387661D+00 0.468341D-01 0.479662D-01 0.565126D-01 0.385600D+00 7 -0.749246D-01 0.106022D+01 -0.280023D+00 -0.433844D+00 -0.304920D+00 8 -0.375811D+00 -0.257473D+00 0.891977D+00 -0.279620D+00 -0.372885D+00 9 -0.315906D+00 -0.438047D+00 -0.286671D+00 0.989198D+00 -0.109680D+00 10 -0.145128D-01 -0.175952D-01 -0.201824D-01 -0.413202D-03 0.825284D-01 11 0.102260D+00 -0.297808D-01 -0.317833D-01 -0.304680D-01 0.933427D-01 12 0.180839D-01 -0.143623D-01 -0.143525D-01 -0.150516D-01 -0.113283D-01 13 0.355267D-01 0.367414D-01 0.312673D-01 0.294696D-01 -0.146689D-01 14 0.206064D-01 -0.149461D-01 -0.151848D-01 -0.139037D-01 -0.107296D-01 15 0.411649D+00 0.765142D-01 -0.300534D-01 -0.289495D-01 -0.130820D-01 16 -0.460036D+00 -0.358770D+00 -0.302152D+00 -0.294345D+00 -0.323500D+00 17 0.466559D-02 -0.175866D-01 0.240457D-01 0.284993D-01 0.299017D-01 18 -0.392371D+00 -0.361185D+00 -0.299178D+00 -0.303270D+00 -0.325033D+00 19 -0.199381D+00 -0.278751D+00 -0.360584D+00 -0.523937D+00 -0.303863D+00 20 -0.322327D+00 -0.279260D+00 -0.246072D+00 0.106040D+00 -0.468507D+00 6 7 8 9 10 6 0.000000D+00 7 -0.342019D+00 0.000000D+00 8 -0.311044D+00 -0.263619D+00 0.000000D+00 9 -0.353924D+00 -0.166106D+01 -0.215483D+00 0.000000D+00 10 0.930801D-02 -0.924699D-01 -0.881823D-01 0.193420D-01 0.000000D+00 11 0.425136D+00 -0.229281D+00 -0.242535D+00 -0.236284D+00 0.149367D-01 12 0.209003D-01 -0.719448D-01 -0.718967D-01 -0.750715D-01 -0.404500D-02 13 0.222221D-03 0.164040D+00 0.142703D+00 0.124492D+00 -0.991405D-02 14 0.179604D-01 -0.681352D-01 -0.717503D-01 -0.726208D-01 -0.414459D-02 15 0.100828D+00 0.253179D+00 -0.207727D+00 -0.238230D+00 -0.114766D-01 16 -0.392276D+00 -0.119926D+01 -0.110876D+01 -0.115543D+01 -0.823818D-01 17 0.360902D-01 -0.210065D+00 0.907536D-01 0.135439D+00 0.936834D-02 18 -0.450156D+00 -0.135185D+01 -0.115040D+01 -0.115533D+01 -0.750644D-01 19 0.248888D+00 -0.125415D+01 -0.143839D+01 -0.192282D+01 0.295355D+00 20 -0.491582D+00 -0.121382D+01 -0.828306D+00 0.187101D+01 0.252887D+00 11 12 13 14 15 11 0.000000D+00 12 0.110534D+00 0.000000D+00 13 -0.144454D+00 0.300916D-02 0.000000D+00 14 0.102741D-01 0.275520D-01 0.143865D-01 0.000000D+00 15 0.809964D-01 0.978772D-02 0.319038D-01 0.108966D+00 0.000000D+00 16 -0.499452D+00 -0.815278D-01 0.234794D+00 0.346665D+00 -0.211354D+00 17 0.330723D-01 0.151597D-01 -0.244062D-01 0.541034D-02 -0.132246D+00 18 -0.177934D+00 0.350787D+00 -0.321504D-01 -0.807707D-01 -0.501336D+00 19 0.390588D+00 -0.440033D-01 -0.555063D+00 -0.513643D-01 -0.140641D+00 20 -0.363493D+00 -0.972538D-01 0.174299D+00 -0.811533D-01 -0.241482D+00 16 17 18 19 20 16 0.000000D+00 17 0.102502D-02 0.000000D+00 18 -0.671785D+00 0.243954D+00 0.000000D+00 19 -0.106333D+01 0.127783D+00 -0.743814D+00 0.000000D+00 20 -0.123658D+01 0.137784D+00 -0.132688D+01 -0.539285D+01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.332512D+02 0.000000D+00 3 -0.317424D+00 0.298416D+02 0.000000D+00 4 0.393463D+01 -0.172084D+01 0.323076D+02 0.000000D+00 5 0.920415D-01 0.365315D+01 -0.146654D+00 0.318453D+02 0.000000D+00 6 0.306692D+02 -0.715183D+00 0.338554D+01 0.809078D+00 0.334949D+02 7 -0.995610D-01 0.196018D+02 0.131669D+00 0.901477D+00 -0.125677D+00 8 0.940814D+00 0.785411D-01 0.186716D+02 0.847261D-01 0.100430D+01 9 -0.140917D+00 0.919849D+00 -0.115791D+00 0.185764D+02 -0.490267D-01 10 0.554203D+00 0.521626D+00 0.203139D+01 0.197729D+01 0.210333D+02 11 0.514353D+00 0.144741D+01 -0.234227D+00 0.163743D+01 0.504589D+00 12 -0.113070D+01 -0.125764D+00 0.927852D-01 0.501642D+00 0.163103D+01 13 0.147957D+01 0.259326D-01 0.469556D+00 -0.204680D+00 -0.118632D+00 14 0.908466D+01 0.119426D+01 -0.596042D-03 0.319283D+00 -0.394063D+00 15 0.321579D+02 0.526334D+00 0.253496D+01 -0.508269D+00 0.188001D+01 16 0.514831D+00 0.110040D+00 0.303839D-01 -0.147959D-01 -0.279135D-02 17 0.189981D+01 0.184507D+01 -0.242851D+00 0.513985D+00 0.166670D-01 18 -0.810090D-01 -0.857370D-02 -0.166346D-01 0.720389D-02 0.100923D+00 19 0.313043D-01 -0.600328D-01 0.204885D+00 0.100265D+01 -0.652508D-01 20 0.126635D+00 -0.441661D-01 0.332255D-01 0.398850D+00 0.173548D+00 6 7 8 9 10 6 0.000000D+00 7 0.721062D+00 0.000000D+00 8 -0.154220D+00 0.216101D+00 0.000000D+00 9 0.687588D+00 0.117292D-01 0.244517D+00 0.000000D+00 10 0.610504D+00 -0.379938D-01 0.686755D-01 0.698409D+00 0.000000D+00 11 0.338418D+02 0.133756D+00 0.395602D-01 0.142334D+00 -0.398549D+00 12 0.809715D+01 -0.111202D-01 -0.305938D-01 0.278543D-01 0.677527D+00 13 0.275350D+00 0.436577D-01 -0.154461D-01 -0.469035D-02 0.106546D+02 14 -0.132466D+01 -0.674829D-01 0.908237D-01 -0.358084D-01 0.177848D+00 15 0.106861D+01 0.569682D+00 0.892980D-01 0.534388D-01 0.506745D+00 16 -0.861923D-01 -0.428977D-02 -0.927059D-03 -0.525408D-02 0.573833D-03 17 0.143689D+01 0.266090D-01 0.918707D-03 -0.207350D-01 -0.119217D+00 18 0.542652D+00 -0.873536D-02 -0.571146D-02 -0.189687D-02 0.406042D-03 19 0.366940D+00 -0.598055D-03 0.620696D-02 -0.369506D-02 0.278028D+02 20 0.716755D+00 -0.924631D-03 -0.239766D-02 0.153389D-01 0.272013D+02 11 12 13 14 15 11 0.000000D+00 12 0.152624D+02 0.000000D+00 13 -0.269357D+02 0.448776D+01 0.000000D+00 14 -0.123737D+01 -0.116510D+02 -0.968631D+00 0.000000D+00 15 0.204083D+01 -0.109735D+01 -0.244856D+00 0.154998D+02 0.000000D+00 16 0.668261D+00 0.123536D+01 -0.310896D-01 0.276472D+02 -0.235065D+00 17 -0.223173D+00 -0.125472D+01 -0.372666D+00 0.287386D+01 -0.254549D+02 18 -0.254457D+00 0.274920D+02 -0.102630D+00 0.116409D+01 0.677304D+00 19 -0.329632D-01 -0.101980D+00 -0.113634D+01 -0.250002D-01 -0.706239D-02 20 -0.691491D-01 -0.101379D-01 0.265747D+00 0.956529D-04 0.534851D-01 16 17 18 19 20 16 0.000000D+00 17 -0.174691D+00 0.000000D+00 18 0.515660D-01 -0.340743D-01 0.000000D+00 19 -0.605514D-02 -0.115668D-01 -0.210378D-02 0.000000D+00 20 -0.619420D-02 0.134938D-02 -0.893943D-02 0.127786D+00 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.656221D+02 0.000000D+00 3 -0.626444D+00 0.588931D+02 0.000000D+00 4 0.776509D+01 -0.339613D+01 0.637598D+02 0.000000D+00 5 0.181646D+00 0.720958D+01 -0.289425D+00 0.628474D+02 0.000000D+00 6 0.605265D+02 -0.141143D+01 0.668145D+01 0.159674D+01 0.661030D+02 7 -0.781245D+00 0.153813D+03 0.103320D+01 0.707380D+01 -0.986173D+00 8 0.738248D+01 0.616304D+00 0.146514D+03 0.664837D+00 0.788065D+01 9 -0.110576D+01 0.721796D+01 -0.908604D+00 0.145767D+03 -0.384708D+00 10 0.314351D+00 0.295872D+00 0.115223D+01 0.112154D+01 0.119304D+02 11 0.101509D+01 0.285649D+01 -0.462253D+00 0.323151D+01 0.995820D+00 12 -0.641350D+00 -0.713351D-01 0.526289D-01 0.284537D+00 0.925140D+00 13 -0.157453D+01 -0.275969D-01 -0.499693D+00 0.217816D+00 0.126246D+00 14 0.515293D+01 0.677401D+00 -0.338082D-03 0.181101D+00 -0.223518D+00 15 0.634643D+02 0.103873D+01 0.500280D+01 -0.100308D+01 0.371025D+01 16 0.403983D+01 0.863477D+00 0.238419D+00 -0.116102D+00 -0.219034D-01 17 -0.202174D+01 -0.196348D+01 0.258437D+00 -0.546973D+00 -0.177367D-01 18 -0.635670D+00 -0.672770D-01 -0.130530D+00 0.565282D-01 0.791930D+00 19 0.245642D+00 -0.471072D+00 0.160771D+01 0.786773D+01 -0.512017D+00 20 0.993689D+00 -0.346567D+00 0.260717D+00 0.312974D+01 0.136182D+01 6 7 8 9 10 6 0.000000D+00 7 0.565810D+01 0.000000D+00 8 -0.121015D+01 0.674233D+01 0.000000D+00 9 0.539544D+01 0.365950D+00 0.762893D+01 0.000000D+00 10 0.346286D+00 -0.856869D-01 0.154883D+00 0.157511D+01 0.000000D+00 11 0.667876D+02 0.104957D+01 0.310425D+00 0.111688D+01 -0.226062D+00 12 0.459281D+01 -0.250791D-01 -0.689978D-01 0.628193D-01 0.110452D+00 13 -0.293022D+00 -0.184728D+00 0.653567D-01 0.198462D-01 -0.325878D+01 14 -0.751365D+00 -0.152193D+00 0.204833D+00 -0.807582D-01 0.289933D-01 15 0.210893D+01 0.447024D+01 0.700713D+00 0.419329D+00 0.287432D+00 16 -0.676343D+00 -0.133840D+00 -0.289242D-01 -0.163927D+00 0.129416D-02 17 -0.152911D+01 -0.112590D+00 -0.388730D-02 0.877354D-01 0.364633D-01 18 0.425813D+01 -0.272543D+00 -0.178197D+00 -0.591823D-01 0.915740D-03 19 0.287934D+01 -0.186593D-01 0.193657D+00 -0.115286D+00 0.627032D+02 20 0.562431D+01 -0.288485D-01 -0.748069D-01 0.478572D+00 0.613467D+02 11 12 13 14 15 11 0.000000D+00 12 0.865703D+01 0.000000D+00 13 0.286645D+02 -0.137261D+01 0.000000D+00 14 -0.701853D+00 -0.189937D+01 0.296263D+00 0.000000D+00 15 0.402764D+01 -0.622429D+00 0.260571D+00 0.879168D+01 0.000000D+00 16 0.524378D+01 0.278609D+01 0.131548D+00 0.623523D+02 -0.184454D+01 17 0.237496D+00 0.383764D+00 -0.213849D+00 -0.878989D+00 0.270886D+02 18 -0.199670D+01 0.620024D+02 0.434255D+00 0.262535D+01 0.531474D+01 19 -0.258659D+00 -0.229994D+00 0.480818D+01 -0.563826D-01 -0.554179D-01 20 -0.542607D+00 -0.228639D-01 -0.112445D+01 0.215725D-03 0.419692D+00 16 17 18 19 20 16 0.000000D+00 17 0.739167D+00 0.000000D+00 18 0.160886D+01 0.144178D+00 0.000000D+00 19 -0.188920D+00 0.489425D-01 -0.656377D-01 0.000000D+00 20 -0.193259D+00 -0.570958D-02 -0.278910D+00 0.398690D+01 0.000000D+00 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Oct 2 04:26:35 2019, MaxMem= 262144000 cpu: 24511.4 elap: 24526.4 (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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19353 -19.19096 -14.46646 -14.46511 -14.39780 Alpha occ. eigenvalues -- -10.35260 -10.35062 -10.29877 -10.26407 -10.25970 Alpha occ. eigenvalues -- -10.24882 -10.24145 -10.23652 -1.11692 -1.09010 Alpha occ. eigenvalues -- -1.04534 -0.97098 -0.89578 -0.88090 -0.81987 Alpha occ. eigenvalues -- -0.78034 -0.70817 -0.69336 -0.63529 -0.60979 Alpha occ. eigenvalues -- -0.60047 -0.57312 -0.54489 -0.52734 -0.50594 Alpha occ. eigenvalues -- -0.49598 -0.47811 -0.47286 -0.46315 -0.44493 Alpha occ. eigenvalues -- -0.44084 -0.42340 -0.39867 -0.39008 -0.36894 Alpha occ. eigenvalues -- -0.34683 -0.30361 -0.30083 -0.29297 -0.26048 Alpha occ. eigenvalues -- -0.23304 Alpha virt. eigenvalues -- -0.06939 -0.03864 0.00797 0.02168 0.02500 Alpha virt. eigenvalues -- 0.03349 0.04203 0.04452 0.04622 0.05233 Alpha virt. eigenvalues -- 0.05767 0.07412 0.07512 0.07637 0.08402 Alpha virt. eigenvalues -- 0.09443 0.10813 0.11336 0.11591 0.12393 Alpha virt. eigenvalues -- 0.12710 0.13972 0.14222 0.15420 0.15627 Alpha virt. eigenvalues -- 0.16180 0.16357 0.17360 0.17542 0.18064 Alpha virt. eigenvalues -- 0.18406 0.18648 0.19161 0.19651 0.19951 Alpha virt. eigenvalues -- 0.20881 0.21286 0.21521 0.22272 0.22966 Alpha virt. eigenvalues -- 0.23656 0.23872 0.24209 0.24542 0.24710 Alpha virt. eigenvalues -- 0.24763 0.25367 0.25815 0.26429 0.26919 Alpha virt. eigenvalues -- 0.27572 0.28387 0.28719 0.29472 0.29898 Alpha virt. eigenvalues -- 0.30423 0.30631 0.31641 0.32624 0.32722 Alpha virt. eigenvalues -- 0.33168 0.34188 0.35246 0.35724 0.37332 Alpha virt. eigenvalues -- 0.37758 0.39038 0.40410 0.41859 0.43434 Alpha virt. eigenvalues -- 0.44416 0.46552 0.47791 0.50790 0.51915 Alpha virt. eigenvalues -- 0.53970 0.54412 0.56325 0.57618 0.59348 Alpha virt. eigenvalues -- 0.59941 0.60045 0.60789 0.62186 0.62708 Alpha virt. eigenvalues -- 0.64555 0.64696 0.65363 0.66021 0.67607 Alpha virt. eigenvalues -- 0.68647 0.69301 0.71226 0.72563 0.73034 Alpha virt. eigenvalues -- 0.74612 0.74732 0.75158 0.77120 0.78275 Alpha virt. eigenvalues -- 0.80596 0.82140 0.83212 0.83705 0.84777 Alpha virt. eigenvalues -- 0.85979 0.86517 0.87568 0.89221 0.89749 Alpha virt. eigenvalues -- 0.90366 0.90834 0.92566 0.93611 0.95934 Alpha virt. eigenvalues -- 0.97419 0.97747 0.99218 1.00461 1.01937 Alpha virt. eigenvalues -- 1.03174 1.05671 1.07160 1.08359 1.10367 Alpha virt. eigenvalues -- 1.12202 1.12573 1.14339 1.16311 1.17558 Alpha virt. eigenvalues -- 1.20273 1.22379 1.23037 1.23909 1.25372 Alpha virt. eigenvalues -- 1.27325 1.29238 1.30639 1.33285 1.37111 Alpha virt. eigenvalues -- 1.38992 1.44202 1.47914 1.48948 1.49055 Alpha virt. eigenvalues -- 1.51352 1.52003 1.53893 1.54221 1.56859 Alpha virt. eigenvalues -- 1.58372 1.60327 1.63290 1.65473 1.66437 Alpha virt. eigenvalues -- 1.67822 1.69209 1.71372 1.72914 1.74403 Alpha virt. eigenvalues -- 1.74659 1.76618 1.79654 1.81803 1.83866 Alpha virt. eigenvalues -- 1.85797 1.86848 1.88844 1.90636 1.92353 Alpha virt. eigenvalues -- 1.93335 1.93689 1.94434 1.95962 1.97415 Alpha virt. eigenvalues -- 1.97959 1.99230 2.02088 2.04363 2.07086 Alpha virt. eigenvalues -- 2.08556 2.14750 2.20036 2.21040 2.22444 Alpha virt. eigenvalues -- 2.25600 2.26297 2.28254 2.32430 2.35869 Alpha virt. eigenvalues -- 2.39168 2.42902 2.44787 2.47837 2.51635 Alpha virt. eigenvalues -- 2.55704 2.56009 2.59566 2.61553 2.66923 Alpha virt. eigenvalues -- 2.68941 2.69473 2.70751 2.72771 2.74178 Alpha virt. eigenvalues -- 2.75223 2.76975 2.77297 2.79023 2.80975 Alpha virt. eigenvalues -- 2.82341 2.83611 2.84022 2.86641 2.89696 Alpha virt. eigenvalues -- 2.90857 2.90876 2.93331 2.94838 2.95418 Alpha virt. eigenvalues -- 2.95863 2.98299 3.00929 3.03716 3.11049 Alpha virt. eigenvalues -- 3.14159 3.16343 3.18619 3.23670 3.25332 Alpha virt. eigenvalues -- 3.32102 3.34602 3.36199 3.37285 3.39664 Alpha virt. eigenvalues -- 3.42052 3.46406 3.48544 3.52654 3.55226 Alpha virt. eigenvalues -- 3.57651 3.61275 3.69048 3.70399 3.85967 Alpha virt. eigenvalues -- 3.86866 3.92708 3.95565 3.99933 4.02095 Alpha virt. eigenvalues -- 4.05944 4.16563 4.27131 4.31450 4.35231 Alpha virt. eigenvalues -- 4.82047 4.84660 4.85981 4.90007 5.08224 Alpha virt. eigenvalues -- 5.08785 5.10624 5.24731 5.30481 5.43892 Alpha virt. eigenvalues -- 5.79496 5.88025 23.67111 23.96096 23.98558 Alpha virt. eigenvalues -- 24.01158 24.02583 24.10983 24.17747 24.27535 Alpha virt. eigenvalues -- 35.64636 35.66276 35.80448 50.15988 50.18046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19353 -19.19096 -14.46646 -14.46511 -14.39780 1 1 C 1S 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2 2S -0.00000 0.00003 0.00002 0.00004 0.00002 3 2PX -0.00001 0.00011 0.00011 -0.00000 -0.00008 4 2PY -0.00005 -0.00003 -0.00001 -0.00006 -0.00004 5 2PZ 0.00001 -0.00000 0.00001 -0.00002 -0.00000 6 3S 0.00018 -0.00027 0.00007 -0.00038 0.00007 7 3PX 0.00010 -0.00054 -0.00066 0.00004 0.00043 8 3PY 0.00023 0.00030 0.00006 0.00042 0.00029 9 3PZ -0.00004 0.00000 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290 2S 0.90872 291 2PX 0.33430 292 2PY 0.32677 293 2PZ 0.29565 294 3S 0.99693 295 3PX 0.70415 296 3PY 0.69039 297 3PZ 0.63465 298 4S 0.91960 299 4PX 0.47184 300 4PY 0.45751 301 4PZ 0.52453 302 5S 0.02616 303 5PX -0.00235 304 5PY 0.00667 305 5PZ 0.01339 306 6D 0 0.00188 307 6D+1 0.00209 308 6D-1 0.00248 309 6D+2 0.00331 310 6D-2 0.00580 311 18 H 1S 0.26372 312 2S 0.38558 313 3S -0.04185 314 4PX 0.00775 315 4PY 0.01940 316 4PZ 0.01471 317 19 H 1S 0.25609 318 2S 0.38184 319 3S -0.00727 320 4PX 0.01207 321 4PY 0.02355 322 4PZ 0.01427 323 20 H 1S 0.26741 324 2S 0.40098 325 3S -0.01715 326 4PX 0.02193 327 4PY 0.00721 328 4PZ 0.01501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.324276 -2.090379 -0.583463 0.100193 -2.178350 2.160359 2 C -2.090379 9.264955 -0.348067 0.036003 1.675345 -1.712930 3 C -0.583463 -0.348067 6.869724 -0.008327 -0.767074 0.581273 4 C 0.100193 0.036003 -0.008327 11.347081 -0.309603 -4.582067 5 C -2.178350 1.675345 -0.767074 -0.309603 13.232594 -4.084057 6 C 2.160359 -1.712930 0.581273 -4.582067 -4.084057 14.716748 7 H -0.066971 0.416034 -0.023658 -0.002711 -0.004944 0.016692 8 H 0.034010 -0.084104 0.425248 -0.041254 0.005267 0.011998 9 H 0.013014 -0.008334 0.001802 0.532712 -0.159244 -0.018640 10 N 0.005660 0.017973 0.057519 -0.233208 -0.203017 0.180735 11 C -0.167178 -0.522458 0.340373 -0.773677 0.067518 -2.219377 12 N -0.025466 -0.116113 -0.084725 0.124891 0.123126 0.013318 13 O 0.039936 -0.001313 -0.000822 0.047746 -0.147034 0.054623 14 N -0.047440 0.135540 0.122901 -0.120158 -0.201449 0.012022 15 C -2.667132 0.187797 -0.303730 0.279200 -0.573084 -0.330592 16 H 0.038550 -0.005708 0.000941 -0.000511 -0.009564 -0.014841 17 O -0.156087 -0.026863 0.088307 0.006212 -0.006971 0.018914 18 H -0.009476 -0.007369 0.000220 0.002702 0.000110 0.022452 19 H -0.005355 -0.000515 0.000735 0.103838 0.044171 -0.138033 20 H 0.003555 -0.007054 0.006455 -0.060795 -0.041749 0.087145 7 8 9 10 11 12 1 C -0.066971 0.034010 0.013014 0.005660 -0.167178 -0.025466 2 C 0.416034 -0.084104 -0.008334 0.017973 -0.522458 -0.116113 3 C -0.023658 0.425248 0.001802 0.057519 0.340373 -0.084725 4 C -0.002711 -0.041254 0.532712 -0.233208 -0.773677 0.124891 5 C -0.004944 0.005267 -0.159244 -0.203017 0.067518 0.123126 6 C 0.016692 0.011998 -0.018640 0.180735 -2.219377 0.013318 7 H 0.477765 -0.005868 -0.000102 0.000204 0.008391 0.000724 8 H -0.005868 0.483285 -0.006794 -0.000875 -0.001884 -0.000009 9 H -0.000102 -0.006794 0.483467 -0.008764 0.003623 0.000043 10 N 0.000204 -0.000875 -0.008764 6.980313 0.013945 -0.012880 11 C 0.008391 -0.001884 0.003623 0.013945 10.403121 -0.385175 12 N 0.000724 -0.000009 0.000043 -0.012880 -0.385175 7.711069 13 O 0.000016 -0.000010 0.000158 -0.041087 0.270833 -0.108569 14 N -0.001663 0.000124 0.000042 0.014083 0.462972 -0.812756 15 C 0.010674 0.004913 -0.000096 0.016849 -1.163986 0.418600 16 H 0.000027 -0.000000 0.000000 -0.000036 0.013196 -0.013168 17 O 0.004163 0.000066 0.000005 0.000152 0.026541 0.009632 18 H 0.000001 0.000000 -0.000001 -0.000315 -0.029441 0.334919 19 H -0.000000 -0.000001 0.000169 0.337318 -0.005121 0.002465 20 H 0.000000 -0.000001 0.003237 0.352271 0.005105 0.000199 13 14 15 16 17 18 1 C 0.039936 -0.047440 -2.667132 0.038550 -0.156087 -0.009476 2 C -0.001313 0.135540 0.187797 -0.005708 -0.026863 -0.007369 3 C -0.000822 0.122901 -0.303730 0.000941 0.088307 0.000220 4 C 0.047746 -0.120158 0.279200 -0.000511 0.006212 0.002702 5 C -0.147034 -0.201449 -0.573084 -0.009564 -0.006971 0.000110 6 C 0.054623 0.012022 -0.330592 -0.014841 0.018914 0.022452 7 H 0.000016 -0.001663 0.010674 0.000027 0.004163 0.000001 8 H -0.000010 0.000124 0.004913 -0.000000 0.000066 0.000000 9 H 0.000158 0.000042 -0.000096 0.000000 0.000005 -0.000001 10 N -0.041087 0.014083 0.016849 -0.000036 0.000152 -0.000315 11 C 0.270833 0.462972 -1.163986 0.013196 0.026541 -0.029441 12 N -0.108569 -0.812756 0.418600 -0.013168 0.009632 0.334919 13 O 8.266996 0.000431 0.017893 -0.000094 -0.000049 0.005565 14 N 0.000431 7.821687 -0.362118 0.321749 -0.114524 -0.020814 15 C 0.017893 -0.362118 10.336802 -0.024468 0.327726 0.015358 16 H -0.000094 0.321749 -0.024468 0.338921 0.006200 -0.005026 17 O -0.000049 -0.114524 0.327726 0.006200 8.225733 -0.000139 18 H 0.005565 -0.020814 0.015358 -0.005026 -0.000139 0.340460 19 H 0.030555 -0.001291 0.001175 0.000006 0.000004 0.000118 20 H 0.002548 -0.000136 0.000465 0.000000 -0.000002 -0.000008 19 20 1 C -0.005355 0.003555 2 C -0.000515 -0.007054 3 C 0.000735 0.006455 4 C 0.103838 -0.060795 5 C 0.044171 -0.041749 6 C -0.138033 0.087145 7 H -0.000000 0.000000 8 H -0.000001 -0.000001 9 H 0.000169 0.003237 10 N 0.337318 0.352271 11 C -0.005121 0.005105 12 N 0.002465 0.000199 13 O 0.030555 0.002548 14 N -0.001291 -0.000136 15 C 0.001175 0.000465 16 H 0.000006 0.000000 17 O 0.000004 -0.000002 18 H 0.000118 -0.000008 19 H 0.325465 -0.015156 20 H -0.015156 0.359299 Mulliken charges: 1 1 C 1.277743 2 C -0.802440 3 C -0.375632 4 C -0.448266 5 C -0.461990 6 C 1.224259 7 H 0.171225 8 H 0.175889 9 H 0.163702 10 N -0.476839 11 C -0.347318 12 N -0.180124 13 O -0.438323 14 N -0.209200 15 C -0.192246 16 H 0.353826 17 O -0.409021 18 H 0.350682 19 H 0.319454 20 H 0.304621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.277743 2 C -0.631215 3 C -0.199743 4 C -0.284564 5 C -0.461990 6 C 1.224259 10 N 0.147236 11 C -0.347318 12 N 0.170558 13 O -0.438323 14 N 0.144626 15 C -0.192246 17 O -0.409021 Electronic spatial extent (au): = 2089.3298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5293 Y= -1.2900 Z= 0.3797 Tot= 2.8645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4457 YY= -77.1482 ZZ= -78.1726 XY= -18.7313 XZ= -1.2140 YZ= -0.7171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4765 YY= -5.2261 ZZ= -6.2504 XY= -18.7313 XZ= -1.2140 YZ= -0.7171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.6129 YYY= 16.0721 ZZZ= 0.2464 XYY= -0.0579 XXY= -53.2990 XXZ= -0.1343 XZZ= 8.1121 YZZ= -6.9862 YYZ= 4.6753 XYZ= 0.2056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1208.2243 YYYY= -1163.7152 ZZZZ= -84.8961 XXXY= -121.0719 XXXZ= -25.8175 YYYX= -96.9929 YYYZ= -7.2158 ZZZX= -2.4146 ZZZY= -2.7718 XXYY= -406.5475 XXZZ= -276.0346 YYZZ= -224.3537 XXYZ= -1.4140 YYXZ= 7.6539 ZZXY= 4.7864 N-N= 7.730291138314D+02 E-N=-3.002447182073D+03 KE= 6.209479731232D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.193533 29.148996 2 O -19.190960 29.149066 3 O -14.466459 22.069986 4 O -14.465109 22.070102 5 O -14.397800 22.066836 6 O -10.352604 15.973148 7 O -10.350617 15.972770 8 O -10.298768 15.971378 9 O -10.264071 15.968353 10 O -10.259701 15.968819 11 O -10.248823 15.968191 12 O -10.241453 15.967923 13 O -10.236522 15.967537 14 O -1.116916 2.174265 15 O -1.090103 2.545749 16 O -1.045339 2.429284 17 O -0.970980 1.835557 18 O -0.895776 1.603092 19 O -0.880903 2.235833 20 O -0.819875 1.613010 21 O -0.780339 1.713489 22 O -0.708174 1.643750 23 O -0.693358 1.640071 24 O -0.635285 1.756763 25 O -0.609786 1.543444 26 O -0.600469 1.601736 27 O -0.573123 1.512662 28 O -0.544893 1.463850 29 O -0.527339 1.612367 30 O -0.505937 1.678307 31 O -0.495978 1.602475 32 O -0.478114 1.602893 33 O -0.472858 1.957773 34 O -0.463150 1.811038 35 O -0.444928 1.930834 36 O -0.440842 1.593906 37 O -0.423401 1.199937 38 O -0.398671 1.555324 39 O -0.390078 1.557199 40 O -0.368945 1.852393 41 O -0.346825 1.347600 42 O -0.303614 2.391800 43 O -0.300830 2.298734 44 O -0.292967 1.322406 45 O -0.260484 2.116274 46 O -0.233045 1.467064 47 V -0.069389 1.563033 48 V -0.038641 1.593355 49 V 0.007972 0.313325 50 V 0.021677 0.371587 51 V 0.025003 0.511225 52 V 0.033488 1.324271 53 V 0.042033 0.469844 54 V 0.044518 0.599526 55 V 0.046218 0.446668 56 V 0.052327 1.048247 57 V 0.057673 0.355414 58 V 0.074123 0.349345 59 V 0.075124 0.322846 60 V 0.076367 0.346133 61 V 0.084025 0.307143 62 V 0.094430 0.296780 63 V 0.108126 0.310452 64 V 0.113357 0.465465 65 V 0.115905 0.464629 66 V 0.123934 0.561909 67 V 0.127101 0.517430 68 V 0.139725 1.431998 69 V 0.142220 0.619726 70 V 0.154199 0.700997 71 V 0.156267 0.681269 72 V 0.161801 0.626468 73 V 0.163572 0.754332 74 V 0.173599 0.809333 75 V 0.175424 0.882175 76 V 0.180637 0.505681 77 V 0.184060 0.750049 78 V 0.186481 0.703344 79 V 0.191613 1.170044 80 V 0.196508 0.782655 81 V 0.199511 0.942552 82 V 0.208808 0.476541 83 V 0.212863 0.927168 84 V 0.215213 0.874875 85 V 0.222718 0.885462 86 V 0.229664 0.767070 87 V 0.236560 0.993433 88 V 0.238718 0.751440 89 V 0.242088 0.639045 90 V 0.245416 0.604478 91 V 0.247097 0.561428 92 V 0.247629 1.185790 93 V 0.253668 0.733684 94 V 0.258148 0.837410 95 V 0.264285 1.227208 96 V 0.269190 0.704345 97 V 0.275721 0.779283 98 V 0.283868 0.883024 99 V 0.287187 1.172269 100 V 0.294723 0.765804 101 V 0.298984 0.887433 102 V 0.304229 0.733105 103 V 0.306310 0.958467 104 V 0.316405 1.141217 105 V 0.326242 1.371834 106 V 0.327222 0.752838 107 V 0.331680 0.977244 108 V 0.341882 1.087403 109 V 0.352457 0.951560 110 V 0.357237 0.903282 111 V 0.373320 1.976009 112 V 0.377577 1.302972 113 V 0.390381 1.387121 114 V 0.404096 1.209233 115 V 0.418591 1.289201 116 V 0.434337 1.462818 117 V 0.444164 1.545374 118 V 0.465518 1.657453 119 V 0.477907 2.255821 120 V 0.507899 1.560000 121 V 0.519151 2.302969 122 V 0.539697 1.565029 123 V 0.544118 1.546859 124 V 0.563248 1.713536 125 V 0.576183 2.101929 126 V 0.593479 1.522966 127 V 0.599408 1.664013 128 V 0.600449 1.804022 129 V 0.607890 1.556399 130 V 0.621865 1.663755 131 V 0.627076 1.947496 132 V 0.645549 1.804474 133 V 0.646961 1.611061 134 V 0.653629 1.853634 135 V 0.660212 1.728462 136 V 0.676066 1.877423 137 V 0.686474 1.935224 138 V 0.693008 1.742488 139 V 0.712258 2.035045 140 V 0.725628 1.886885 141 V 0.730340 2.036198 142 V 0.746124 2.052010 143 V 0.747322 1.897602 144 V 0.751585 1.951425 145 V 0.771204 2.063393 146 V 0.782754 2.076000 147 V 0.805965 2.070708 148 V 0.821398 2.146169 149 V 0.832119 2.006250 150 V 0.837045 2.064010 151 V 0.847769 2.091681 152 V 0.859786 2.386681 153 V 0.865169 2.211818 154 V 0.875678 2.142342 155 V 0.892206 2.117431 156 V 0.897485 2.576053 157 V 0.903660 2.416108 158 V 0.908339 2.025528 159 V 0.925658 2.360159 160 V 0.936111 2.219935 161 V 0.959339 1.927288 162 V 0.974193 2.075554 163 V 0.977473 1.967206 164 V 0.992184 1.970650 165 V 1.004614 1.969108 166 V 1.019367 2.054222 167 V 1.031742 1.970495 168 V 1.056713 2.132327 169 V 1.071595 2.005936 170 V 1.083591 2.185612 171 V 1.103673 2.288208 172 V 1.122022 2.265132 173 V 1.125729 2.320393 174 V 1.143391 2.485080 175 V 1.163107 2.379625 176 V 1.175578 2.674601 177 V 1.202734 2.395292 178 V 1.223789 2.567930 179 V 1.230371 2.740924 180 V 1.239092 2.376892 181 V 1.253718 2.598987 182 V 1.273253 2.633858 183 V 1.292380 2.518527 184 V 1.306393 2.468720 185 V 1.332853 2.518005 186 V 1.371108 2.405618 187 V 1.389924 2.638155 188 V 1.442018 2.636577 189 V 1.479143 2.554593 190 V 1.489482 2.578286 191 V 1.490546 2.559414 192 V 1.513517 2.689207 193 V 1.520032 2.845234 194 V 1.538933 2.840577 195 V 1.542210 2.754793 196 V 1.568594 2.398837 197 V 1.583720 3.014277 198 V 1.603274 2.885117 199 V 1.632898 2.758649 200 V 1.654726 2.917967 201 V 1.664373 3.001199 202 V 1.678222 2.913326 203 V 1.692087 2.837238 204 V 1.713722 2.877734 205 V 1.729137 2.807369 206 V 1.744031 3.127471 207 V 1.746594 2.639164 208 V 1.766178 2.819586 209 V 1.796538 3.185918 210 V 1.818030 3.204508 211 V 1.838659 3.146033 212 V 1.857971 3.084828 213 V 1.868484 3.182807 214 V 1.888443 3.161142 215 V 1.906361 3.188419 216 V 1.923528 3.177316 217 V 1.933354 3.185717 218 V 1.936887 3.255860 219 V 1.944340 3.224317 220 V 1.959619 3.405691 221 V 1.974155 3.449284 222 V 1.979585 3.408044 223 V 1.992296 3.363136 224 V 2.020877 3.152032 225 V 2.043628 3.747832 226 V 2.070863 3.980722 227 V 2.085560 3.784772 228 V 2.147499 3.745333 229 V 2.200356 3.449566 230 V 2.210396 3.884129 231 V 2.224443 4.047200 232 V 2.256003 3.633492 233 V 2.262968 3.804942 234 V 2.282543 3.920524 235 V 2.324299 3.834658 236 V 2.358694 3.915907 237 V 2.391684 4.073468 238 V 2.429019 4.312240 239 V 2.447866 4.306672 240 V 2.478366 4.378802 241 V 2.516349 4.246985 242 V 2.557039 4.140542 243 V 2.560087 4.330002 244 V 2.595655 4.714223 245 V 2.615527 4.466453 246 V 2.669231 4.583008 247 V 2.689408 5.731789 248 V 2.694735 5.136119 249 V 2.707514 4.362114 250 V 2.727708 4.199643 251 V 2.741778 5.646482 252 V 2.752230 4.045404 253 V 2.769749 4.468289 254 V 2.772968 4.456736 255 V 2.790232 4.503040 256 V 2.809747 4.968885 257 V 2.823411 4.959134 258 V 2.836110 5.301698 259 V 2.840215 5.212302 260 V 2.866408 5.565184 261 V 2.896961 5.394890 262 V 2.908569 5.184005 263 V 2.908765 4.869334 264 V 2.933311 5.267032 265 V 2.948376 4.848101 266 V 2.954179 5.556019 267 V 2.958628 4.854559 268 V 2.982991 5.498305 269 V 3.009293 5.266677 270 V 3.037159 4.944870 271 V 3.110494 6.342553 272 V 3.141588 5.309666 273 V 3.163428 5.659839 274 V 3.186188 6.770215 275 V 3.236698 6.634838 276 V 3.253315 7.069176 277 V 3.321024 6.128552 278 V 3.346017 5.393608 279 V 3.361988 7.113890 280 V 3.372853 5.763813 281 V 3.396642 6.585064 282 V 3.420517 6.905507 283 V 3.464058 6.362109 284 V 3.485441 6.533331 285 V 3.526544 6.395831 286 V 3.552258 6.610464 287 V 3.576506 6.173697 288 V 3.612754 6.555942 289 V 3.690479 6.014632 290 V 3.703989 7.126588 291 V 3.859665 8.244615 292 V 3.868655 7.520224 293 V 3.927084 8.806253 294 V 3.955654 8.962820 295 V 3.999330 7.432329 296 V 4.020947 7.206331 297 V 4.059442 7.049126 298 V 4.165632 7.377183 299 V 4.271309 8.783513 300 V 4.314497 7.960226 301 V 4.352314 8.015064 302 V 4.820469 9.225712 303 V 4.846599 9.002889 304 V 4.859806 8.239664 305 V 4.900068 9.464478 306 V 5.082243 11.341942 307 V 5.087846 10.022957 308 V 5.106241 11.857777 309 V 5.247308 11.846654 310 V 5.304807 11.849586 311 V 5.438922 10.369693 312 V 5.794965 12.187764 313 V 5.880245 12.059962 314 V 23.671113 60.251554 315 V 23.960964 60.340027 316 V 23.985583 60.356643 317 V 24.011578 60.381471 318 V 24.025826 60.386238 319 V 24.109828 60.376075 320 V 24.177472 60.418009 321 V 24.275354 60.427864 322 V 35.646361 88.979813 323 V 35.662763 89.038799 324 V 35.804479 89.027779 325 V 50.159881 123.682553 326 V 50.180463 123.677359 Total kinetic energy from orbitals= 6.209479731232D+02 Calculating spin-rotation constants. Leave Link 601 at Wed Oct 2 04:26:41 2019, MaxMem= 262144000 cpu: 5.4 elap: 5.4 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l602.exe) ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** --- Only the electronic contributions will be computed --- Atomic Center 1 is at 0.472493 0.835097 0.024518 Atomic Center 2 is at 0.012499 2.143262 0.045939 Atomic Center 3 is at -1.365312 2.366672 0.036078 Atomic Center 4 is at -2.260424 1.312099 -0.000320 Atomic Center 5 is at -1.817951 -0.027191 -0.027885 Atomic Center 6 is at -0.415172 -0.261990 -0.019463 Atomic Center 7 is at 0.732618 2.953244 0.068974 Atomic Center 8 is at -1.746852 3.383680 0.057298 Atomic Center 9 is at -3.329991 1.506923 -0.010737 Atomic Center 10 is at -2.707148 -1.047964 -0.083413 Atomic Center 11 is at 0.107646 -1.627237 -0.004601 Atomic Center 12 is at 1.470564 -1.761023 -0.091230 Atomic Center 13 is at -0.577825 -2.652999 0.076269 Atomic Center 14 is at 2.342954 -0.691427 0.091159 Atomic Center 15 is at 1.937122 0.616497 0.007201 Atomic Center 16 is at 3.278308 -0.860823 -0.255538 Atomic Center 17 is at 2.767451 1.511409 -0.070047 Atomic Center 18 is at 1.815537 -2.638233 0.276997 Atomic Center 19 is at -2.348194 -1.992056 0.004852 Atomic Center 20 is at -3.688431 -0.860377 0.023949 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -34.356129 -0.273258 -0.620153 -0.049535 2 Atom -31.681133 -0.384448 -1.799688 -0.056201 3 Atom -30.441544 0.780375 -1.809739 -0.036561 4 Atom -30.948964 1.704660 -0.843959 0.000680 5 Atom -33.211822 0.981116 -0.065729 0.014174 6 Atom -34.828687 0.280197 0.151126 0.052537 7 Atom -17.102307 -1.230447 -2.655696 -0.085244 8 Atom -15.351148 1.084392 -2.698286 -0.055947 9 Atom -15.962626 2.799319 -0.929096 0.017141 10 Atom -33.116642 1.740503 0.971673 0.140727 11 Atom -33.956091 -0.044589 0.592437 0.038935 12 Atom -35.214649 -1.083573 1.591347 0.336976 13 Atom -36.968821 0.858360 2.293261 -0.142018 14 Atom -35.043897 -1.826890 0.614601 -0.326540 15 Atom -33.381855 -0.579388 -0.297971 -0.040246 16 Atom -17.247591 -3.379597 0.887645 0.844522 17 Atom -36.142612 -1.898749 -1.600569 0.124787 18 Atom -17.463067 -1.624222 3.087633 -0.905741 19 Atom -18.010175 0.890342 2.703310 -0.151164 20 Atom -15.955068 3.311415 0.114243 -0.222182 ----------------------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XX YY ZZ ----------------------------------------------------- 1 Atom -500.348366 -500.215610 -502.825454 2 Atom -500.264042 -500.420623 -502.461617 3 Atom -500.344856 -500.663681 -502.682930 4 Atom -500.640531 -500.131473 -502.382086 5 Atom -500.250881 -500.179171 -502.847593 6 Atom -499.978423 -500.101166 -502.371697 7 Atom -1.466513 -1.134682 -2.730546 8 Atom -2.120876 -0.616912 -2.633392 9 Atom -0.496893 -2.182654 -2.663851 10 Atom -812.004237 -811.985058 -812.143711 11 Atom -500.404911 -500.066509 -503.256139 12 Atom -812.380396 -813.030476 -812.830252 13 Atom -1237.222678 -1237.518378 -1239.217986 14 Atom -812.938939 -812.440506 -812.845777 15 Atom -500.323546 -500.229070 -503.279088 16 Atom -0.159324 -2.393172 -2.651699 17 Atom -1237.354143 -1237.520949 -1239.390249 18 Atom -2.105402 -0.475218 -2.623450 19 Atom -1.795035 -0.292816 -2.957922 20 Atom 0.077789 -2.544571 -2.820849 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XY XZ YZ ----------------------------------------------------- 1 Atom -0.057029 0.005272 0.050782 2 Atom -0.293171 0.008474 0.042092 3 Atom 0.111131 0.027830 0.051308 4 Atom 0.141041 0.025498 0.056625 5 Atom 0.073026 0.037307 0.057144 6 Atom 0.008889 0.030971 0.021036 7 Atom 0.805949 0.017588 0.047389 8 Atom -0.671845 -0.011689 0.042829 9 Atom -0.411021 0.020064 0.005326 10 Atom 0.218240 0.065164 0.023753 11 Atom 0.476946 -0.106540 -0.129842 12 Atom -0.066160 -0.188003 0.102725 13 Atom -0.468527 -0.018881 -0.055256 14 Atom -0.181059 0.124967 -0.158609 15 Atom 0.610636 -0.106969 -0.134885 16 Atom -0.462273 -0.845971 0.162878 17 Atom -0.329417 -0.049032 -0.059444 18 Atom -0.844354 0.346009 -0.841960 19 Atom -0.800509 0.093181 -0.206291 20 Atom -0.281987 -0.261651 0.044300 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ---- Eigenvalues ---- ----------------------------------------------------- 1 Atom -502.826459 -500.369293 -500.193678 2 Atom -502.462582 -500.644959 -500.038740 3 Atom -502.684501 -500.697765 -500.309201 4 Atom -502.383788 -500.676931 -500.093371 5 Atom -502.849308 -500.296379 -500.131958 6 Atom -502.372291 -500.101652 -499.977343 7 Atom -2.731999 -2.123011 -0.476732 8 Atom -2.634324 -2.377212 -0.359644 9 Atom -2.664243 -2.277286 -0.401869 10 Atom -812.225874 -812.141237 -811.765895 11 Atom -503.264137 -500.741721 -499.721700 12 Atom -813.074067 -812.867975 -812.299083 13 Atom -1239.220402 -1237.859544 -1236.879096 14 Atom -813.034297 -812.877580 -812.313344 15 Atom -503.287291 -500.888697 -499.655716 16 Atom -2.912614 -2.484999 0.193418 17 Atom -1239.393921 -1237.773687 -1237.097733 18 Atom -2.919317 -2.463680 0.178926 19 Atom -2.974851 -2.141627 0.070705 20 Atom -2.845594 -2.573568 0.131532 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) 3XX-RR 3YY-RR 3ZZ-RR ----------------------------------------------------- 1 Atom 0.781444 0.914200 -1.695645 2 Atom 0.784719 0.628138 -1.412856 3 Atom 0.885633 0.566808 -1.452441 4 Atom 0.410832 0.919891 -1.330723 5 Atom 0.841668 0.913377 -1.755045 6 Atom 0.838672 0.715929 -1.554602 7 Atom 0.310734 0.642565 -0.953299 8 Atom -0.330483 1.173481 -0.842999 9 Atom 1.284240 -0.401522 -0.882718 10 Atom 0.040098 0.059277 -0.099375 11 Atom 0.837609 1.176011 -2.013619 12 Atom 0.366645 -0.283434 -0.083211 13 Atom 0.763669 0.467969 -1.231639 14 Atom -0.197198 0.301235 -0.104036 15 Atom 0.953688 1.048165 -2.001853 16 Atom 1.575408 -0.658441 -0.916967 17 Atom 0.734304 0.567498 -1.301802 18 Atom -0.370712 1.259472 -0.888760 19 Atom -0.113111 1.389108 -1.275997 20 Atom 1.840332 -0.782027 -1.058305 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) ---- Eigenvalues ---- ----------------------------------------------------- 1 Atom -1.696649 0.760517 0.936132 2 Atom -1.413822 0.403801 1.010020 3 Atom -1.454012 0.532724 0.921288 4 Atom -1.332424 0.374432 0.957992 5 Atom -1.756760 0.796170 0.960590 6 Atom -1.555195 0.715443 0.839752 7 Atom -0.954752 -0.345763 1.300515 8 Atom -0.843931 -0.586819 1.430749 9 Atom -0.883111 -0.496154 1.379264 10 Atom -0.181539 -0.096902 0.278441 11 Atom -2.021617 0.500798 1.520819 12 Atom -0.327025 -0.120933 0.447958 13 Atom -1.234054 0.126803 1.107251 14 Atom -0.292557 -0.135839 0.428396 15 Atom -2.010057 0.388538 1.621519 16 Atom -1.177882 -0.750268 1.928150 17 Atom -1.305474 0.314760 0.990714 18 Atom -1.184626 -0.728990 1.913616 19 Atom -1.292926 -0.459703 1.752629 20 Atom -1.083050 -0.811025 1.894075 ----------------------------------------------------- Leave Link 602 at Wed Oct 2 04:26:42 2019, MaxMem= 262144000 cpu: 0.1 elap: 0.3 (Enter /home/tjiang/softs/gaussian/g16-avx/g16/l9999.exe) Test job not archived. 1\1\GINC-C82GPGPU34\SP\RPBE1PBE\6-311+G(d,p)\C8H7N3O2\EDUMONT\02-Oct-2 019\0\\#P nmr=spinspin pbe1pbe 5D pop=reg SCF=Tight Density=all IOP(6/ 7=3,6/17=2,6/26=4) prop=efg gfinput 6-311+G** scrf(solvent=dmso,pcm)\\ title\\0,1\C,0,0.011367,0.023521,-0.01297\C,0,-0.005336,0.042331,1.373 65\C,0,1.212153,0.075456,2.055555\C,0,2.414881,0.083485,1.371409\C,0,2 .458911,0.059548,-0.038459\C,0,1.22193,0.024307,-0.73962\H,0,-0.959554 ,0.030157,1.887939\H,0,1.221467,0.095443,3.14176\H,0,3.352769,0.106145 ,1.920855\N,0,3.645206,0.047797,-0.692905\C,0,1.197878,0.04044,-2.2013 38\N,0,-0.032825,-0.089845,-2.794081\O,0,2.18968,0.158258,-2.930067\N, 0,-1.224633,0.048575,-2.087824\C,0,-1.288301,-0.039732,-0.720139\H,0,- 2.032321,-0.32683,-2.56792\O,0,-2.371446,-0.156974,-0.163963\H,0,-0.06 9723,0.278662,-3.735854\H,0,3.628184,0.136976,-1.70271\H,0,4.49843,0.1 85308,-0.180332\\Version=ES64L-G16RevB.01\State=1-A\HF=-623.2718527\RM SD=2.929e-09\Dipole=1.1026256,0.1895099,-0.1356735\Quadrupole=-1.96607 85,-4.5700256,6.536104,1.1061004,14.6534597,0.3213424\PG=C01 [X(C8H7N3 O2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 7 hours 0 minutes 10.6 seconds. Elapsed time: 0 days 7 hours 0 minutes 27.1 seconds. File lengths (MBytes): RWF= 656 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 2 04:26:42 2019.