Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- 1,3,5-Trithiane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.29207 0.7806 -1.01065 C -1.2297 0.74244 0.81929 S 0.43463 0.77923 1.58288 C 1.0565 -0.82936 0.9657 S 1.2698 -0.98613 -0.84684 C -0.48519 -0.8289 -1.34655 H -1.78318 -0.12815 1.18731 H -1.745 1.64203 1.16283 H 0.41184 -1.63633 1.33029 H 2.04799 -0.96354 1.40355 H -0.5089 -0.96351 -2.43016 H -1.0702 -1.63482 -0.89067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.292071 0.780605 -1.010653 2 6 0 -1.229695 0.742436 0.819291 3 16 0 0.434627 0.779234 1.582883 4 6 0 1.056504 -0.829356 0.965696 5 16 0 1.269802 -0.986135 -0.846840 6 6 0 -0.485186 -0.828903 -1.346551 7 1 0 -1.783179 -0.128155 1.187306 8 1 0 -1.745000 1.642032 1.162826 9 1 0 0.411839 -1.636326 1.330292 10 1 0 2.047987 -0.963545 1.403547 11 1 0 -0.508903 -0.963506 -2.430156 12 1 0 -1.070199 -1.634822 -0.890669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.831405 0.000000 3 S 3.115753 1.831500 0.000000 4 C 3.466084 2.778249 1.831724 0.000000 5 S 3.116311 3.465752 3.117306 1.831765 0.000000 6 C 1.831504 2.777458 3.466084 2.779081 1.831506 7 H 2.428591 1.095311 2.428682 2.933358 3.767568 8 H 2.381431 1.092167 2.381520 3.740995 4.476052 9 H 3.771590 2.935007 2.428838 1.095318 2.428735 10 H 4.475088 3.740979 2.381674 1.092135 2.381244 11 H 2.381231 3.740145 4.475698 3.741699 2.381427 12 H 2.428561 2.932705 3.769699 2.935598 2.428646 6 7 8 9 10 6 C 0.000000 7 H 2.931938 0.000000 8 H 3.740270 1.770767 0.000000 9 H 2.936337 2.667045 3.927802 0.000000 10 H 3.741407 3.927145 4.608006 1.770587 0.000000 11 H 1.092191 3.925254 4.607199 3.929558 4.608141 12 H 1.095251 2.663901 3.925553 2.670039 3.929011 11 12 11 H 0.000000 12 H 1.770802 0.000000 Stoichiometry C3H6S3 Framework group C1[X(C3H6S3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.152021 1.792471 -0.253280 2 6 0 1.451179 0.681883 0.404616 3 16 0 1.477229 -1.027412 -0.252670 4 6 0 -0.135163 -1.598947 0.402123 5 16 0 -1.628992 -0.764752 -0.252064 6 6 0 -1.316340 0.916627 0.403394 7 1 0 1.390915 0.653815 1.497907 8 1 0 2.407669 1.131341 0.129040 9 1 0 -0.129831 -1.537180 1.495685 10 1 0 -0.224523 -2.650886 0.122488 11 1 0 -2.183078 1.520327 0.125554 12 1 0 -1.263339 0.880313 1.496759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1556495 2.1547659 1.1706347 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 0.287277603416 3.387278511638 -0.478629691336 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 0.287277603416 3.387278511638 -0.478629691336 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 0.287277603416 3.387278511638 -0.478629691336 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 0.287277603416 3.387278511638 -0.478629691336 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.287277603416 3.387278511638 -0.478629691336 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 2.742331445010 1.288571268653 0.764612910158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 7 SP 3 bf 21 - 24 2.742331445010 1.288571268653 0.764612910158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 8 SP 1 bf 25 - 28 2.742331445010 1.288571268653 0.764612910158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 2.742331445010 1.288571268653 0.764612910158 0.8000000000D+00 0.1000000000D+01 Atom S3 Shell 10 S 6 bf 35 - 35 2.791558234143 -1.941528063433 -0.477478035072 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S3 Shell 11 SP 6 bf 36 - 39 2.791558234143 -1.941528063433 -0.477478035072 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S3 Shell 12 SP 3 bf 40 - 43 2.791558234143 -1.941528063433 -0.477478035072 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S3 Shell 13 SP 1 bf 44 - 47 2.791558234143 -1.941528063433 -0.477478035072 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S3 Shell 14 D 1 bf 48 - 53 2.791558234143 -1.941528063433 -0.477478035072 0.6500000000D+00 0.1000000000D+01 Atom C4 Shell 15 S 6 bf 54 - 54 -0.255420985156 -3.021571160624 0.759901808704 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 16 SP 3 bf 55 - 58 -0.255420985156 -3.021571160624 0.759901808704 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 17 SP 1 bf 59 - 62 -0.255420985156 -3.021571160624 0.759901808704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 18 D 1 bf 63 - 68 -0.255420985156 -3.021571160624 0.759901808704 0.8000000000D+00 0.1000000000D+01 Atom S5 Shell 19 S 6 bf 69 - 69 -3.078348255727 -1.445172684254 -0.476331453608 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S5 Shell 20 SP 6 bf 70 - 73 -3.078348255727 -1.445172684254 -0.476331453608 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S5 Shell 21 SP 3 bf 74 - 77 -3.078348255727 -1.445172684254 -0.476331453608 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S5 Shell 22 SP 1 bf 78 - 81 -3.078348255727 -1.445172684254 -0.476331453608 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S5 Shell 23 D 1 bf 82 - 87 -3.078348255727 -1.445172684254 -0.476331453608 0.6500000000D+00 0.1000000000D+01 Atom C6 Shell 24 S 6 bf 88 - 88 -2.487522288301 1.732174457797 0.762303578795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 25 SP 3 bf 89 - 92 -2.487522288301 1.732174457797 0.762303578795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 26 SP 1 bf 93 - 96 -2.487522288301 1.732174457797 0.762303578795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 27 D 1 bf 97 - 102 -2.487522288301 1.732174457797 0.762303578795 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 28 S 3 bf 103 - 103 2.628448710218 1.235530673129 2.830634175848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 29 S 1 bf 104 - 104 2.628448710218 1.235530673129 2.830634175848 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 105 - 105 4.549835594977 2.137925087740 0.243851135542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 31 S 1 bf 106 - 106 4.549835594977 2.137925087740 0.243851135542 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 107 - 107 -0.245345606263 -2.904848874615 2.826435249422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 108 - 108 -0.245345606263 -2.904848874615 2.826435249422 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 109 - 109 -0.424286063544 -5.009449454900 0.231468955318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 110 - 110 -0.424286063544 -5.009449454900 0.231468955318 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 111 - 111 -4.125418728434 2.873001393763 0.237263437907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 112 - 112 -4.125418728434 2.873001393763 0.237263437907 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 38 S 3 bf 113 - 113 -2.387364245585 1.663549556708 2.828464140272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 39 S 1 bf 114 - 114 -2.387364245585 1.663549556708 2.828464140272 0.1612777588D+00 0.1000000000D+01 There are 114 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1312.48777019 A.U. after 13 cycles Convg = 0.3410D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 25 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 212 with in-core refinement. Isotropic polarizability for W= 0.000000 77.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. 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0.83559 Alpha virt. eigenvalues -- 0.84063 0.84071 0.84914 0.84918 0.86800 Alpha virt. eigenvalues -- 0.88838 0.89540 0.89574 0.91279 0.91287 Alpha virt. eigenvalues -- 0.95315 0.95801 0.98276 0.98281 1.01086 Alpha virt. eigenvalues -- 1.01093 1.03769 1.08909 1.08936 1.25048 Alpha virt. eigenvalues -- 1.44730 1.44829 1.64393 1.71693 1.71708 Alpha virt. eigenvalues -- 1.75923 1.76475 1.76491 2.06876 2.06902 Alpha virt. eigenvalues -- 2.09181 2.16003 2.19267 2.19276 2.23620 Alpha virt. eigenvalues -- 2.25834 2.25840 3.81783 3.93891 3.93897 Alpha virt. eigenvalues -- 4.18926 4.21558 4.21560 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.88684 -88.88681 -88.88681 -10.25361 -10.25360 1 1 S 1S -0.01571 -0.11519 0.98930 0.00000 0.00000 2 2S -0.00023 -0.00171 0.01476 0.00006 0.00001 3 2PX 0.00001 -0.00001 -0.00001 0.00001 -0.00003 4 2PY 0.00000 0.00000 -0.00008 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00005 0.00002 0.00001 6 3S 0.00046 0.00288 -0.02404 0.00007 0.00015 7 3PX -0.00003 0.00003 0.00002 -0.00017 0.00039 8 3PY 0.00002 0.00000 0.00015 0.00019 -0.00004 9 3PZ -0.00002 -0.00002 -0.00007 -0.00017 -0.00003 10 4S -0.00033 -0.00065 0.00315 -0.00281 0.00037 11 4PX -0.00007 0.00009 -0.00001 -0.00033 0.00090 12 4PY 0.00016 0.00017 -0.00026 0.00130 -0.00016 13 4PZ 0.00001 0.00000 0.00014 -0.00059 0.00015 14 5XX -0.00015 -0.00101 0.00840 0.00012 -0.00001 15 5YY -0.00017 -0.00101 0.00841 0.00003 -0.00007 16 5ZZ -0.00012 -0.00097 0.00841 0.00016 -0.00003 17 5XY 0.00003 -0.00003 0.00000 0.00000 -0.00003 18 5XZ -0.00001 0.00000 0.00000 0.00002 -0.00002 19 5YZ 0.00000 0.00000 0.00000 0.00008 0.00003 20 2 C 1S -0.00001 0.00001 -0.00001 -0.58286 0.75381 21 2S 0.00003 0.00001 0.00004 -0.02919 0.03759 22 2PX 0.00002 -0.00001 -0.00008 0.00024 -0.00019 23 2PY -0.00012 -0.00002 0.00008 0.00015 -0.00006 24 2PZ -0.00004 0.00002 -0.00003 0.00012 -0.00017 25 3S 0.00030 -0.00002 0.00031 0.00939 -0.01175 26 3PX -0.00002 0.00004 0.00011 -0.00099 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0.00000 0.00000 -0.00003 -0.00003 -0.00001 104 2S -0.00001 -0.00010 0.00006 -0.00003 -0.00001 105 8 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00000 106 2S 0.00000 0.00000 0.00012 -0.00030 -0.00007 107 9 H 1S -0.00017 -0.00096 0.00079 -0.00048 -0.00112 108 2S -0.00167 -0.01492 0.00846 0.00190 -0.00343 109 10 H 1S -0.00067 -0.00002 -0.00315 -0.00083 -0.00177 110 2S -0.00780 -0.00014 -0.00974 -0.00014 -0.00684 111 11 H 1S -0.00081 -0.00002 -0.00315 -0.00019 -0.00241 112 2S -0.00770 -0.00014 -0.00974 -0.00152 -0.00546 113 12 H 1S -0.00050 -0.00096 0.00079 0.00033 -0.00192 114 2S -0.00427 -0.01494 0.00847 0.00154 -0.00302 81 82 83 84 85 81 4PZ 0.28550 82 5XX 0.00000 0.00580 83 5YY 0.00000 -0.00084 0.00666 84 5ZZ 0.00000 -0.00005 -0.00021 0.00271 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00484 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 C 1S 0.00002 0.00000 -0.00006 0.00000 -0.00001 89 2S 0.00028 -0.00020 0.00250 -0.00013 0.00028 90 2PX -0.00001 0.00002 0.00039 -0.00002 0.00083 91 2PY 0.00400 -0.00064 0.00373 -0.00013 0.00103 92 2PZ -0.00397 -0.00006 0.00196 -0.00002 0.00014 93 3S 0.00451 -0.00128 0.00662 -0.00094 0.00042 94 3PX 0.00038 -0.00011 0.00040 0.00000 0.00127 95 3PY 0.00728 -0.00262 0.00492 -0.00033 0.00045 96 3PZ -0.00020 -0.00023 0.00225 -0.00051 0.00011 97 4XX 0.00045 0.00000 -0.00001 0.00000 0.00000 98 4YY 0.00129 -0.00001 0.00021 -0.00003 0.00000 99 4ZZ -0.00094 0.00000 -0.00009 0.00001 0.00001 100 4XY 0.00008 0.00001 0.00000 0.00001 -0.00008 101 4XZ 0.00002 0.00000 0.00002 0.00000 0.00001 102 4YZ 0.00050 -0.00001 0.00013 0.00000 0.00003 103 7 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 104 2S -0.00074 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00004 0.00000 0.00000 0.00000 0.00000 107 9 H 1S -0.00678 -0.00001 -0.00001 0.00003 -0.00001 108 2S -0.02954 -0.00036 -0.00023 0.00047 -0.00013 109 10 H 1S -0.00016 -0.00003 0.00010 0.00000 0.00004 110 2S -0.00043 -0.00060 0.00125 -0.00014 0.00000 111 11 H 1S -0.00016 0.00000 0.00006 0.00000 0.00005 112 2S -0.00044 0.00026 0.00009 -0.00014 0.00031 113 12 H 1S -0.00679 0.00000 -0.00003 0.00003 0.00000 114 2S -0.02957 0.00003 -0.00075 0.00047 0.00001 86 87 88 89 90 86 5XZ 0.00294 87 5YZ 0.00000 0.00383 88 6 C 1S 0.00000 -0.00003 2.05213 89 2S 0.00003 0.00097 -0.01254 0.30818 90 2PX 0.00006 0.00007 0.00000 0.00000 0.38710 91 2PY 0.00012 0.00305 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 93 3S 0.00005 0.00113 -0.03760 0.27253 0.00000 94 3PX 0.00015 0.00005 0.00000 0.00000 0.12012 95 3PY 0.00008 0.00137 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00019 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00003 -0.00142 -0.00059 0.00000 98 4YY 0.00002 0.00009 -0.00136 -0.00200 0.00000 99 4ZZ 0.00000 0.00000 -0.00148 0.00076 0.00000 100 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00009 -0.00039 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00003 0.00015 107 9 H 1S 0.00003 0.00002 0.00000 0.00000 0.00000 108 2S -0.00001 0.00010 0.00000 -0.00009 0.00002 109 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 110 2S -0.00005 -0.00007 0.00000 0.00003 0.00000 111 11 H 1S 0.00000 -0.00001 -0.00183 0.03013 0.06182 112 2S 0.00000 -0.00012 -0.00108 0.01530 0.03295 113 12 H 1S 0.00000 0.00005 -0.00181 0.03012 0.00036 114 2S -0.00004 0.00013 -0.00068 0.01175 0.00011 91 92 93 94 95 91 2PY 0.36343 92 2PZ 0.00000 0.41012 93 3S 0.00000 0.00000 0.40887 94 3PX 0.00000 0.00000 0.00000 0.11998 95 3PY 0.11614 0.00000 0.00000 0.00000 0.11931 96 3PZ 0.00000 0.11527 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00055 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00015 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00020 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7 H 1S 0.00000 0.00000 -0.00028 -0.00037 0.00003 104 2S 0.00002 0.00021 -0.00286 -0.00223 0.00014 105 8 H 1S 0.00000 0.00000 0.00003 0.00010 0.00000 106 2S 0.00000 0.00000 0.00056 0.00164 0.00005 107 9 H 1S 0.00000 0.00000 -0.00028 0.00007 -0.00041 108 2S -0.00039 0.00020 -0.00283 0.00027 -0.00234 109 10 H 1S 0.00000 0.00000 0.00003 -0.00001 0.00011 110 2S 0.00015 0.00000 0.00055 -0.00006 0.00174 111 11 H 1S 0.02998 0.00699 0.03663 0.04218 0.02045 112 2S 0.01597 0.00368 0.01346 0.03528 0.01709 113 12 H 1S 0.00017 0.09663 0.03439 0.00029 0.00014 114 2S 0.00005 0.05703 -0.00635 0.00004 0.00002 96 97 98 99 100 96 3PZ 0.10398 97 4XX 0.00000 0.00117 98 4YY 0.00000 0.00005 0.00141 99 4ZZ 0.00000 -0.00026 -0.00030 0.00202 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00160 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7 H 1S -0.00010 0.00000 0.00000 0.00000 0.00000 104 2S 0.00009 -0.00006 -0.00002 0.00006 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00000 0.00000 0.00000 107 9 H 1S -0.00010 0.00000 0.00000 0.00000 0.00000 108 2S 0.00008 -0.00002 -0.00007 0.00006 0.00001 109 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00002 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00478 0.00243 -0.00018 -0.00089 0.00328 112 2S 0.00380 0.00230 -0.00039 -0.00181 0.00065 113 12 H 1S 0.06356 -0.00097 -0.00109 0.00765 0.00000 114 2S 0.05479 -0.00277 -0.00345 0.00718 0.00000 101 102 103 104 105 101 4XZ 0.00069 102 4YZ 0.00000 0.00089 103 7 H 1S 0.00000 0.00000 0.21110 104 2S -0.00001 0.00000 0.10485 0.15638 105 8 H 1S 0.00000 0.00000 -0.00038 -0.00517 0.20958 106 2S 0.00000 0.00000 -0.00474 -0.01169 0.09269 107 9 H 1S 0.00000 0.00000 0.00000 0.00057 0.00000 108 2S 0.00000 -0.00002 0.00057 0.00687 0.00000 109 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 111 11 H 1S 0.00072 0.00035 0.00000 0.00000 0.00000 112 2S 0.00012 0.00006 0.00000 -0.00004 0.00000 113 12 H 1S 0.00002 0.00001 0.00000 0.00057 0.00000 114 2S 0.00000 0.00000 0.00057 0.00691 0.00000 106 107 108 109 110 106 2S 0.10721 107 9 H 1S 0.00000 0.21111 108 2S -0.00004 0.10487 0.15641 109 10 H 1S 0.00000 -0.00038 -0.00518 0.20958 110 2S -0.00005 -0.00475 -0.01174 0.09268 0.10718 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00005 0.00000 -0.00004 0.00000 -0.00005 113 12 H 1S 0.00000 0.00000 0.00056 0.00000 0.00000 114 2S -0.00004 0.00057 0.00684 0.00000 -0.00004 111 112 113 114 111 11 H 1S 0.20957 112 2S 0.09268 0.10720 113 12 H 1S -0.00038 -0.00474 0.21111 114 2S -0.00517 -0.01171 0.10486 0.15638 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98846 3 2PX 1.98703 4 2PY 1.98943 5 2PZ 1.99126 6 3S 1.41873 7 3PX 0.79286 8 3PY 1.01465 9 3PZ 1.17995 10 4S 0.47354 11 4PX 0.10558 12 4PY 0.34587 13 4PZ 0.53585 14 5XX 0.01160 15 5YY -0.01116 16 5ZZ -0.02026 17 5XY 0.02646 18 5XZ 0.01384 19 5YZ 0.00797 20 2 C 1S 1.99202 21 2S 0.68095 22 2PX 0.69384 23 2PY 0.62256 24 2PZ 0.71531 25 3S 0.72917 26 3PX 0.37695 27 3PY 0.33417 28 3PZ 0.37983 29 4XX 0.00514 30 4YY 0.00228 31 4ZZ 0.00991 32 4XY 0.00917 33 4XZ 0.00384 34 4YZ 0.00642 35 3 S 1S 1.99863 36 2S 1.98846 37 2PX 1.98865 38 2PY 1.98781 39 2PZ 1.99126 40 3S 1.41877 41 3PX 0.94237 42 3PY 0.86474 43 3PZ 1.18024 44 4S 0.47354 45 4PX 0.26778 46 4PY 0.18340 47 4PZ 0.53638 48 5XX 0.00362 49 5YY 0.01161 50 5ZZ -0.02028 51 5XY 0.01170 52 5XZ 0.00982 53 5YZ 0.01193 54 4 C 1S 1.99202 55 2S 0.68094 56 2PX 0.60303 57 2PY 0.71286 58 2PZ 0.71563 59 3S 0.72931 60 3PX 0.32252 61 3PY 0.38851 62 3PZ 0.38002 63 4XX 0.00365 64 4YY 0.00800 65 4ZZ 0.00992 66 4XY 0.00490 67 4XZ 0.00710 68 4YZ 0.00316 69 5 S 1S 1.99863 70 2S 1.98846 71 2PX 1.98900 72 2PY 1.98745 73 2PZ 1.99126 74 3S 1.41872 75 3PX 0.97496 76 3PY 0.83188 77 3PZ 1.18057 78 4S 0.47353 79 4PX 0.30304 80 4PY 0.14783 81 4PZ 0.53678 82 5XX -0.00222 83 5YY 0.01251 84 5ZZ -0.02029 85 5XY 0.01670 86 5XZ 0.00895 87 5YZ 0.01276 88 6 C 1S 1.99202 89 2S 0.68095 90 2PX 0.67745 91 2PY 0.63873 92 2PZ 0.71551 93 3S 0.72922 94 3PX 0.36717 95 3PY 0.34390 96 3PZ 0.37990 97 4XX 0.00338 98 4YY 0.00185 99 4ZZ 0.00992 100 4XY 0.01134 101 4XZ 0.00444 102 4YZ 0.00583 103 7 H 1S 0.52161 104 2S 0.28182 105 8 H 1S 0.51955 106 2S 0.26509 107 9 H 1S 0.52162 108 2S 0.28175 109 10 H 1S 0.51955 110 2S 0.26506 111 11 H 1S 0.51954 112 2S 0.26509 113 12 H 1S 0.52163 114 2S 0.28175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.633942 0.244968 -0.041153 -0.013408 -0.041094 0.244929 2 C 0.244968 5.415919 0.244877 -0.022760 -0.013402 -0.022799 3 S -0.041153 0.244877 15.633966 0.244897 -0.040900 -0.013404 4 C -0.013408 -0.022760 0.244897 5.415811 0.244885 -0.022751 5 S -0.041094 -0.013402 -0.040900 0.244885 15.634164 0.244849 6 C 0.244929 -0.022799 -0.013404 -0.022751 0.244849 5.415942 7 H -0.051087 0.347131 -0.051087 -0.005842 -0.001019 -0.005869 8 H -0.037233 0.374175 -0.037233 0.002574 -0.000229 0.002578 9 H -0.001012 -0.005833 -0.051148 0.347222 -0.051170 -0.005806 10 H -0.000231 0.002574 -0.037158 0.374183 -0.037204 0.002571 11 H -0.037216 0.002579 -0.000230 0.002570 -0.037211 0.374180 12 H -0.051127 -0.005866 -0.001014 -0.005809 -0.051149 0.347186 7 8 9 10 11 12 1 S -0.051087 -0.037233 -0.001012 -0.000231 -0.037216 -0.051127 2 C 0.347131 0.374175 -0.005833 0.002574 0.002579 -0.005866 3 S -0.051087 -0.037233 -0.051148 -0.037158 -0.000230 -0.001014 4 C -0.005842 0.002574 0.347222 0.374183 0.002570 -0.005809 5 S -0.001019 -0.000229 -0.051170 -0.037204 -0.037211 -0.051149 6 C -0.005869 0.002578 -0.005806 0.002571 0.374180 0.347186 7 H 0.577181 -0.021976 0.008014 -0.000040 -0.000039 0.008061 8 H -0.021976 0.502164 -0.000040 -0.000053 -0.000053 -0.000039 9 H 0.008014 -0.000040 0.577265 -0.022056 -0.000041 0.007972 10 H -0.000040 -0.000053 -0.022056 0.502121 -0.000053 -0.000041 11 H -0.000039 -0.000053 -0.000041 -0.000053 0.502137 -0.021998 12 H 0.008061 -0.000039 0.007972 -0.000041 -0.021998 0.577205 Mulliken atomic charges: 1 1 S 0.149724 2 C -0.561563 3 S 0.149587 4 C -0.561572 5 S 0.149480 6 C -0.561606 7 H 0.196571 8 H 0.215365 9 H 0.196632 10 H 0.215386 11 H 0.215376 12 H 0.196618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.149724 2 C -0.149626 3 S 0.149587 4 C -0.149553 5 S 0.149480 6 C -0.149612 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.206606 2 C 0.233470 3 S -0.206594 4 C 0.233392 5 S -0.206719 6 C 0.233416 7 H -0.060630 8 H 0.033908 9 H -0.060753 10 H 0.033905 11 H 0.033899 12 H -0.060688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.206606 2 C 0.206748 3 S -0.206594 4 C 0.206544 5 S -0.206719 6 C 0.206627 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.9004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 2.3676 Tot= 2.3676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6206 YY= -57.6084 ZZ= -59.3430 XY= -0.0014 XZ= 0.0044 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5701 YY= 0.5822 ZZ= -1.1523 XY= -0.0014 XZ= 0.0044 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0906 YYY= -19.6436 ZZZ= 8.4657 XYY= -5.0903 XXY= 19.6501 XXZ= -1.5613 XZZ= 0.0007 YZZ= 0.0024 YYZ= -1.5835 XYZ= 0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.9994 YYYY= -612.8250 ZZZZ= -129.9326 XXXY= 0.0091 XXXZ= 0.5501 YYYX= -0.0005 YYYZ= -2.0059 ZZZX= -0.0021 ZZZY= -0.0020 XXYY= -204.2918 XXZZ= -128.8481 YYZZ= -128.7658 XXYZ= 2.0476 YYXZ= -0.5199 ZZXY= -0.0084 N-N= 4.476779168126D+02 E-N=-4.006607067240D+03 KE= 1.307364810904D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.88684 120.97852 2 (A)--O -88.88681 120.97850 3 (A)--O -88.88681 120.97856 4 (A)--O -10.25361 15.88646 5 (A)--O -10.25360 15.88601 6 (A)--O -10.25359 15.88527 7 (A)--O -7.94813 18.49907 8 (A)--O -7.94811 18.49912 9 (A)--O -7.94810 18.49887 10 (A)--O -5.91311 17.50087 11 (A)--O -5.91310 17.50065 12 (A)--O -5.91307 17.50499 13 (A)--O -5.90998 17.50889 14 (A)--O -5.90996 17.51008 15 (A)--O -5.90995 17.51056 16 (A)--O -5.90236 17.52563 17 (A)--O -5.90234 17.52563 18 (A)--O -5.90234 17.52571 19 (A)--O -0.85221 1.69101 20 (A)--O -0.78051 1.82752 21 (A)--O -0.78049 1.82741 22 (A)--O -0.64890 1.98151 23 (A)--O -0.64888 1.98142 24 (A)--O -0.57196 1.75761 25 (A)--O -0.48976 0.97183 26 (A)--O -0.45639 1.12000 27 (A)--O -0.45637 1.12024 28 (A)--O -0.42170 1.67192 29 (A)--O -0.39676 1.73772 30 (A)--O -0.39247 1.41476 31 (A)--O -0.39240 1.41499 32 (A)--O -0.32484 1.86380 33 (A)--O -0.32471 1.86390 34 (A)--O -0.24691 1.74136 35 (A)--O -0.23043 1.99569 36 (A)--O -0.23033 1.99633 37 (A)--V 0.00066 1.83449 38 (A)--V 0.00074 1.83362 39 (A)--V 0.05621 1.64333 40 (A)--V 0.06688 1.60823 41 (A)--V 0.07457 0.93925 42 (A)--V 0.07725 1.95839 43 (A)--V 0.07747 1.95738 44 (A)--V 0.10306 1.22087 45 (A)--V 0.13187 1.06138 46 (A)--V 0.13191 1.06085 47 (A)--V 0.15434 1.04905 48 (A)--V 0.15461 1.04945 49 (A)--V 0.29224 1.95987 50 (A)--V 0.34568 2.21771 51 (A)--V 0.34571 2.21747 52 (A)--V 0.35108 2.31351 53 (A)--V 0.36848 2.26586 54 (A)--V 0.36851 2.26740 55 (A)--V 0.38050 2.31140 56 (A)--V 0.40486 2.10118 57 (A)--V 0.41532 2.16336 58 (A)--V 0.41548 2.16414 59 (A)--V 0.41965 2.06684 60 (A)--V 0.46494 1.80487 61 (A)--V 0.46515 1.80482 62 (A)--V 0.51652 2.08579 63 (A)--V 0.51658 2.08593 64 (A)--V 0.57460 2.06921 65 (A)--V 0.60843 2.17319 66 (A)--V 0.61075 2.12221 67 (A)--V 0.61094 2.12461 68 (A)--V 0.67801 2.37008 69 (A)--V 0.67811 2.37172 70 (A)--V 0.78914 2.55368 71 (A)--V 0.83559 2.55196 72 (A)--V 0.84063 2.56537 73 (A)--V 0.84071 2.56451 74 (A)--V 0.84914 2.42064 75 (A)--V 0.84918 2.42062 76 (A)--V 0.86800 2.33603 77 (A)--V 0.88838 2.35828 78 (A)--V 0.89540 2.49274 79 (A)--V 0.89574 2.49257 80 (A)--V 0.91279 2.29289 81 (A)--V 0.91287 2.29298 82 (A)--V 0.95315 2.61157 83 (A)--V 0.95801 2.68332 84 (A)--V 0.98276 2.48560 85 (A)--V 0.98281 2.48579 86 (A)--V 1.01086 2.80421 87 (A)--V 1.01093 2.80412 88 (A)--V 1.03769 2.47568 89 (A)--V 1.08909 2.51668 90 (A)--V 1.08936 2.51638 91 (A)--V 1.25048 2.31111 92 (A)--V 1.44730 2.66259 93 (A)--V 1.44829 2.66471 94 (A)--V 1.64393 2.86764 95 (A)--V 1.71693 2.98517 96 (A)--V 1.71708 2.98545 97 (A)--V 1.75923 3.05229 98 (A)--V 1.76475 3.06452 99 (A)--V 1.76491 3.06484 100 (A)--V 2.06876 3.82925 101 (A)--V 2.06902 3.82991 102 (A)--V 2.09181 3.82420 103 (A)--V 2.16003 3.77522 104 (A)--V 2.19267 3.77502 105 (A)--V 2.19276 3.77503 106 (A)--V 2.23620 3.64341 107 (A)--V 2.25834 3.68708 108 (A)--V 2.25840 3.68706 109 (A)--V 3.81783 12.14877 110 (A)--V 3.93891 12.60490 111 (A)--V 3.93897 12.60442 112 (A)--V 4.18926 10.87058 113 (A)--V 4.21558 10.60052 114 (A)--V 4.21560 10.60055 Total kinetic energy from orbitals= 1.307364810904D+03 Exact polarizability: 88.188 0.001 88.170 -0.002 -0.001 56.422 Approx polarizability: 139.805 0.002 139.757 -0.003 -0.006 91.432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000116341 0.000002864 -0.000098357 2 6 0.000047584 -0.000035804 0.000026200 3 16 0.000001545 0.000007026 0.000104222 4 6 -0.000090747 -0.000071057 -0.000064296 5 16 0.000157928 0.000022268 -0.000064704 6 6 0.000024944 0.000034775 0.000039667 7 1 -0.000083524 -0.000020754 0.000038091 8 1 0.000033619 0.000084857 0.000003207 9 1 -0.000047666 -0.000037732 0.000039722 10 1 0.000080581 0.000073361 0.000008336 11 1 0.000072180 0.000033903 -0.000037033 12 1 -0.000080103 -0.000093709 0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157928 RMS 0.000063723 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000116( 1) 0.000003( 13) -0.000098( 25) 2 C 0.000048( 2) -0.000036( 14) 0.000026( 26) 3 S 0.000002( 3) 0.000007( 15) 0.000104( 27) 4 C -0.000091( 4) -0.000071( 16) -0.000064( 28) 5 S 0.000158( 5) 0.000022( 17) -0.000065( 29) 6 C 0.000025( 6) 0.000035( 18) 0.000040( 30) 7 H -0.000084( 7) -0.000021( 19) 0.000038( 31) 8 H 0.000034( 8) 0.000085( 20) 0.000003( 32) 9 H -0.000048( 9) -0.000038( 21) 0.000040( 33) 10 H 0.000081( 10) 0.000073( 22) 0.000008( 34) 11 H 0.000072( 11) 0.000034( 23) -0.000037( 35) 12 H -0.000080( 12) -0.000094( 24) 0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000157928 RMS 0.000063723 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 447.6779168126 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1312.48792769 A.U. after 9 cycles Convg = 0.4598D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88881 -88.88702 -88.88467 -10.25611 -10.25338 Alpha occ. eigenvalues -- -10.25134 -7.95017 -7.94833 -7.94589 -5.91512 Alpha occ. eigenvalues -- -5.91331 -5.91201 -5.91090 -5.91018 -5.90774 Alpha occ. eigenvalues -- -5.90445 -5.90257 -5.90007 -0.85227 -0.78061 Alpha occ. eigenvalues -- -0.78039 -0.64905 -0.64877 -0.57195 -0.48989 Alpha occ. eigenvalues -- -0.45760 -0.45510 -0.42173 -0.39700 -0.39350 Alpha occ. eigenvalues -- -0.39116 -0.32603 -0.32349 -0.24710 -0.23159 Alpha occ. eigenvalues -- -0.22899 Alpha virt. eigenvalues -- -0.00067 0.00193 0.05609 0.06681 0.07426 Alpha virt. eigenvalues -- 0.07669 0.07827 0.10281 0.12922 0.13495 Alpha virt. eigenvalues -- 0.15341 0.15566 0.29216 0.34269 0.34831 Alpha virt. eigenvalues -- 0.35113 0.36757 0.36894 0.38090 0.40483 Alpha virt. eigenvalues -- 0.41471 0.41624 0.41993 0.46366 0.46645 Alpha virt. eigenvalues -- 0.51493 0.51811 0.57464 0.60838 0.61027 Alpha virt. eigenvalues -- 0.61142 0.67694 0.67920 0.78911 0.83464 Alpha virt. eigenvalues -- 0.83904 0.84314 0.84790 0.85028 0.86802 Alpha virt. eigenvalues -- 0.88826 0.89465 0.89655 0.91202 0.91380 Alpha virt. eigenvalues -- 0.95313 0.95795 0.98206 0.98355 1.00937 Alpha virt. eigenvalues -- 1.01250 1.03770 1.08869 1.08977 1.25048 Alpha virt. eigenvalues -- 1.44716 1.44844 1.64390 1.71591 1.71800 Alpha virt. eigenvalues -- 1.75924 1.76375 1.76600 2.06801 2.06968 Alpha virt. eigenvalues -- 2.09181 2.16002 2.19164 2.19384 2.23601 Alpha virt. eigenvalues -- 2.25709 2.25982 3.81779 3.93788 3.94000 Alpha virt. eigenvalues -- 4.18911 4.21457 4.21674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.635934 0.244531 -0.041400 -0.013395 -0.040865 0.245096 2 C 0.244531 5.416898 0.243928 -0.023384 -0.013560 -0.022868 3 S -0.041400 0.243928 15.652464 0.244236 -0.040891 -0.013271 4 C -0.013395 -0.023384 0.244236 5.415969 0.245446 -0.022060 5 S -0.040865 -0.013560 -0.040891 0.245446 15.614210 0.245722 6 C 0.245096 -0.022868 -0.013271 -0.022060 0.245722 5.415420 7 H -0.051150 0.346773 -0.052030 -0.005693 -0.001009 -0.005714 8 H -0.037730 0.373136 -0.037973 0.002590 -0.000227 0.002613 9 H -0.001012 -0.005857 -0.052130 0.347244 -0.050100 -0.005816 10 H -0.000231 0.002550 -0.037386 0.374281 -0.036876 0.002589 11 H -0.036820 0.002542 -0.000232 0.002558 -0.036497 0.374968 12 H -0.051262 -0.006006 -0.001021 -0.005940 -0.050111 0.347489 7 8 9 10 11 12 1 S -0.051150 -0.037730 -0.001012 -0.000231 -0.036820 -0.051262 2 C 0.346773 0.373136 -0.005857 0.002550 0.002542 -0.006006 3 S -0.052030 -0.037973 -0.052130 -0.037386 -0.000232 -0.001021 4 C -0.005693 0.002590 0.347244 0.374281 0.002558 -0.005940 5 S -0.001009 -0.000227 -0.050100 -0.036876 -0.036497 -0.050111 6 C -0.005714 0.002613 -0.005816 0.002589 0.374968 0.347489 7 H 0.580751 -0.022808 0.008027 -0.000039 -0.000038 0.008064 8 H -0.022808 0.513877 -0.000040 -0.000054 -0.000053 -0.000040 9 H 0.008027 -0.000040 0.576943 -0.021980 -0.000041 0.007960 10 H -0.000039 -0.000054 -0.021980 0.501038 -0.000051 -0.000041 11 H -0.000038 -0.000053 -0.000041 -0.000051 0.491752 -0.021255 12 H 0.008064 -0.000040 0.007960 -0.000041 -0.021255 0.573981 Mulliken atomic charges: 1 1 S 0.148306 2 C -0.558682 3 S 0.135708 4 C -0.561850 5 S 0.164759 6 C -0.564168 7 H 0.194867 8 H 0.206708 9 H 0.196803 10 H 0.216200 11 H 0.223166 12 H 0.198183 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.148306 2 C -0.157106 3 S 0.135708 4 C -0.148847 5 S 0.164759 6 C -0.142819 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.208317 2 C 0.235679 3 S -0.222764 4 C 0.233352 5 S -0.189173 6 C 0.231530 7 H -0.062852 8 H 0.025964 9 H -0.060519 10 H 0.034668 11 H 0.041074 12 H -0.058641 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.208317 2 C 0.198791 3 S -0.222764 4 C 0.207500 5 S -0.189173 6 C 0.213962 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.9028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4237 Y= 0.0004 Z= 2.3677 Tot= 2.4053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6184 YY= -57.6135 ZZ= -59.3432 XY= 0.0173 XZ= 0.0240 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5733 YY= 0.5782 ZZ= -1.1515 XY= 0.0173 XZ= 0.0240 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3724 YYY= -19.6436 ZZZ= 8.4659 XYY= -5.9958 XXY= 19.6490 XXZ= -1.5708 XZZ= -0.3658 YZZ= 0.0026 YYZ= -1.5723 XYZ= -0.0361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.9224 YYYY= -612.8122 ZZZZ= -129.9337 XXXY= 0.3481 XXXZ= 0.7283 YYYX= -0.1500 YYYZ= -2.0060 ZZZX= -0.0023 ZZZY= -0.0021 XXYY= -204.3620 XXZZ= -128.8341 YYZZ= -128.7837 XXYZ= 2.0466 YYXZ= -0.4602 ZZXY= 0.0587 N-N= 4.476779168126D+02 E-N=-4.006606457077D+03 KE= 1.307364723351D+03 Exact polarizability: 88.212 0.026 88.172 -0.059 -0.001 56.424 Approx polarizability: 139.845 -0.005 139.772 -0.044 -0.007 91.434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000329056 0.000179763 0.000032401 2 6 -0.000255124 0.000362681 -0.000112564 3 16 0.000694926 -0.000225372 0.000128399 4 6 -0.001194829 0.000175911 0.000098842 5 16 0.000526656 0.000054204 -0.000244769 6 6 -0.000352451 -0.000555765 0.000092969 7 1 -0.000021112 -0.000114331 0.000145874 8 1 0.000087671 0.000040279 -0.000102711 9 1 0.000276310 -0.000028434 0.000063127 10 1 -0.000030240 -0.000037365 -0.000095885 11 1 -0.000025963 -0.000068764 -0.000061005 12 1 -0.000034900 0.000217192 0.000055322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194829 RMS 0.000305473 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 447.6779168126 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1312.48792763 A.U. after 9 cycles Convg = 0.4478D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88899 -88.88662 -88.88489 -10.25587 -10.25385 Alpha occ. eigenvalues -- -10.25112 -7.95035 -7.94791 -7.94611 -5.91530 Alpha occ. eigenvalues -- -5.91290 -5.91220 -5.91112 -5.90976 -5.90797 Alpha occ. eigenvalues -- -5.90464 -5.90214 -5.90030 -0.85227 -0.78063 Alpha occ. eigenvalues -- -0.78037 -0.64906 -0.64876 -0.57195 -0.48988 Alpha occ. eigenvalues -- -0.45766 -0.45506 -0.42173 -0.39696 -0.39352 Alpha occ. eigenvalues -- -0.39117 -0.32595 -0.32358 -0.24710 -0.23160 Alpha occ. eigenvalues -- -0.22899 Alpha virt. eigenvalues -- -0.00069 0.00196 0.05609 0.06683 0.07428 Alpha virt. eigenvalues -- 0.07657 0.07836 0.10283 0.12908 0.13508 Alpha virt. eigenvalues -- 0.15324 0.15581 0.29216 0.34271 0.34822 Alpha virt. eigenvalues -- 0.35121 0.36749 0.36908 0.38086 0.40486 Alpha virt. eigenvalues -- 0.41479 0.41607 0.41996 0.46353 0.46658 Alpha virt. eigenvalues -- 0.51491 0.51813 0.57464 0.60837 0.61040 Alpha virt. eigenvalues -- 0.61129 0.67690 0.67925 0.78911 0.83479 Alpha virt. eigenvalues -- 0.83882 0.84322 0.84790 0.85027 0.86802 Alpha virt. eigenvalues -- 0.88824 0.89448 0.89670 0.91205 0.91380 Alpha virt. eigenvalues -- 0.95313 0.95794 0.98208 0.98353 1.00938 Alpha virt. eigenvalues -- 1.01248 1.03770 1.08856 1.08991 1.25048 Alpha virt. eigenvalues -- 1.44662 1.44897 1.64390 1.71587 1.71803 Alpha virt. eigenvalues -- 1.75926 1.76369 1.76604 2.06792 2.06977 Alpha virt. eigenvalues -- 2.09181 2.16002 2.19172 2.19375 2.23600 Alpha virt. eigenvalues -- 2.25704 2.25988 3.81779 3.93786 3.94001 Alpha virt. eigenvalues -- 4.18910 4.21455 4.21677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.632162 0.245297 -0.040896 -0.013423 -0.041321 0.244631 2 C 0.245297 5.415318 0.245728 -0.022134 -0.013257 -0.022739 3 S -0.040896 0.245728 15.615873 0.245336 -0.040937 -0.013547 4 C -0.013423 -0.022134 0.245336 5.416111 0.244104 -0.023438 5 S -0.041321 -0.013257 -0.040937 0.244104 15.654566 0.243857 6 C 0.244631 -0.022739 -0.013547 -0.023438 0.243857 5.416856 7 H -0.051028 0.347465 -0.050154 -0.005988 -0.001027 -0.006021 8 H -0.036737 0.375035 -0.036501 0.002556 -0.000231 0.002543 9 H -0.001011 -0.005816 -0.050170 0.347180 -0.052247 -0.005802 10 H -0.000231 0.002597 -0.036944 0.374104 -0.037548 0.002552 11 H -0.037616 0.002614 -0.000229 0.002581 -0.037935 0.373248 12 H -0.050993 -0.005725 -0.001005 -0.005677 -0.052197 0.346859 7 8 9 10 11 12 1 S -0.051028 -0.036737 -0.001011 -0.000231 -0.037616 -0.050993 2 C 0.347465 0.375035 -0.005816 0.002597 0.002614 -0.005725 3 S -0.050154 -0.036501 -0.050170 -0.036944 -0.000229 -0.001005 4 C -0.005988 0.002556 0.347180 0.374104 0.002581 -0.005677 5 S -0.001027 -0.000231 -0.052247 -0.037548 -0.037935 -0.052197 6 C -0.006021 0.002543 -0.005802 0.002552 0.373248 0.346859 7 H 0.573643 -0.021156 0.008003 -0.000041 -0.000040 0.008061 8 H -0.021156 0.490718 -0.000039 -0.000051 -0.000053 -0.000038 9 H 0.008003 -0.000039 0.577610 -0.022135 -0.000040 0.007986 10 H -0.000041 -0.000051 -0.022135 0.503199 -0.000054 -0.000040 11 H -0.000040 -0.000053 -0.000040 -0.000054 0.512741 -0.022754 12 H 0.008061 -0.000038 0.007986 -0.000040 -0.022754 0.580460 Mulliken atomic charges: 1 1 S 0.151166 2 C -0.564383 3 S 0.163447 4 C -0.561312 5 S 0.134172 6 C -0.558998 7 H 0.198283 8 H 0.223955 9 H 0.196481 10 H 0.214591 11 H 0.207535 12 H 0.195063 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.151166 2 C -0.142145 3 S 0.163447 4 C -0.150241 5 S 0.134172 6 C -0.156399 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.205011 2 C 0.231393 3 S -0.190714 4 C 0.233763 5 S -0.224510 6 C 0.235414 7 H -0.058371 8 H 0.041819 9 H -0.060939 10 H 0.033182 11 H 0.026703 12 H -0.062728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.205011 2 C 0.214840 3 S -0.190714 4 C 0.206006 5 S -0.224510 6 C 0.199389 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.9028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4236 Y= 0.0004 Z= 2.3677 Tot= 2.4053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6281 YY= -57.6039 ZZ= -59.3432 XY= -0.0202 XZ= -0.0152 YZ= 0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5636 YY= 0.5879 ZZ= -1.1515 XY= -0.0202 XZ= -0.0152 YZ= 0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8079 YYY= -19.6434 ZZZ= 8.4656 XYY= -4.1844 XXY= 19.6490 XXZ= -1.5488 XZZ= 0.3673 YZZ= 0.0025 YYZ= -1.5938 XYZ= 0.0478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.1471 YYYY= -612.8409 ZZZZ= -129.9338 XXXY= -0.3306 XXXZ= 0.3717 YYYX= 0.1495 YYYZ= -2.0059 ZZZX= -0.0020 ZZZY= -0.0021 XXYY= -204.2354 XXZZ= -128.8688 YYZZ= -128.7491 XXYZ= 2.0478 YYXZ= -0.5795 ZZXY= -0.0756 N-N= 4.476779168126D+02 E-N=-4.006606455239D+03 KE= 1.307364727548D+03 Exact polarizability: 88.199 -0.023 88.185 0.060 -0.001 56.424 Approx polarizability: 139.848 0.010 139.768 0.038 -0.008 91.434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000387232 0.000121601 0.000011619 2 6 0.000211983 -0.000492203 0.000139811 3 16 -0.000485228 0.000102290 -0.000075441 4 6 0.001075692 -0.000011378 0.000074654 5 16 -0.000755455 -0.000214051 -0.000018686 6 6 0.000438289 0.000485240 -0.000136695 7 1 0.000111273 0.000187897 0.000008161 8 1 0.000023866 -0.000039594 -0.000062585 9 1 -0.000230804 0.000037886 0.000076343 10 1 0.000074557 -0.000054887 -0.000099698 11 1 -0.000059485 0.000028852 -0.000098415 12 1 -0.000017456 -0.000151653 0.000180932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075692 RMS 0.000295903 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 447.6779168126 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1312.48792725 A.U. after 9 cycles Convg = 0.4355D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88921 -88.88581 -88.88548 -10.25518 -10.25478 Alpha occ. eigenvalues -- -10.25086 -7.95058 -7.94707 -7.94673 -5.91553 Alpha occ. eigenvalues -- -5.91243 -5.91207 -5.91173 -5.90892 -5.90858 Alpha occ. eigenvalues -- -5.90487 -5.90128 -5.90093 -0.85227 -0.78065 Alpha occ. eigenvalues -- -0.78035 -0.64903 -0.64879 -0.57195 -0.48989 Alpha occ. eigenvalues -- -0.45769 -0.45502 -0.42173 -0.39695 -0.39364 Alpha occ. eigenvalues -- -0.39106 -0.32604 -0.32349 -0.24711 -0.23144 Alpha occ. eigenvalues -- -0.22912 Alpha virt. eigenvalues -- -0.00066 0.00192 0.05609 0.06682 0.07423 Alpha virt. eigenvalues -- 0.07678 0.07822 0.10283 0.12895 0.13519 Alpha virt. eigenvalues -- 0.15340 0.15567 0.29215 0.34268 0.34820 Alpha virt. eigenvalues -- 0.35126 0.36726 0.36925 0.38090 0.40485 Alpha virt. eigenvalues -- 0.41470 0.41616 0.41997 0.46369 0.46642 Alpha virt. eigenvalues -- 0.51498 0.51807 0.57464 0.60839 0.61028 Alpha virt. eigenvalues -- 0.61141 0.67695 0.67919 0.78911 0.83501 Alpha virt. eigenvalues -- 0.83837 0.84344 0.84794 0.85023 0.86803 Alpha virt. eigenvalues -- 0.88824 0.89477 0.89646 0.91209 0.91373 Alpha virt. eigenvalues -- 0.95314 0.95795 0.98204 0.98357 1.00940 Alpha virt. eigenvalues -- 1.01246 1.03770 1.08874 1.08972 1.25048 Alpha virt. eigenvalues -- 1.44729 1.44832 1.64390 1.71599 1.71792 Alpha virt. eigenvalues -- 1.75922 1.76382 1.76594 2.06809 2.06961 Alpha virt. eigenvalues -- 2.09180 2.16002 2.19165 2.19382 2.23602 Alpha virt. eigenvalues -- 2.25700 2.25990 3.81779 3.93791 3.93997 Alpha virt. eigenvalues -- 4.18912 4.21449 4.21681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.656380 0.244021 -0.041281 -0.013246 -0.041259 0.243940 2 C 0.244021 5.416509 0.245026 -0.022328 -0.013476 -0.023552 3 S -0.041281 0.245026 15.621402 0.245615 -0.040617 -0.013504 4 C -0.013246 -0.022328 0.245615 5.415121 0.245501 -0.022431 5 S -0.041259 -0.013476 -0.040617 0.245501 15.624830 0.244854 6 C 0.243940 -0.023552 -0.013504 -0.022431 0.244854 5.416653 7 H -0.052262 0.346958 -0.050389 -0.005768 -0.001014 -0.005807 8 H -0.037786 0.373717 -0.037272 0.002605 -0.000228 0.002571 9 H -0.001022 -0.005995 -0.050511 0.347595 -0.050707 -0.005969 10 H -0.000233 0.002546 -0.036459 0.375116 -0.036551 0.002540 11 H -0.037843 0.002578 -0.000229 0.002604 -0.037373 0.373553 12 H -0.052296 -0.005778 -0.001007 -0.005710 -0.050620 0.346953 7 8 9 10 11 12 1 S -0.052262 -0.037786 -0.001022 -0.000233 -0.037843 -0.052296 2 C 0.346958 0.373717 -0.005995 0.002546 0.002578 -0.005778 3 S -0.050389 -0.037272 -0.050511 -0.036459 -0.000229 -0.001007 4 C -0.005768 0.002605 0.347595 0.375116 0.002604 -0.005710 5 S -0.001014 -0.000228 -0.050707 -0.036551 -0.037373 -0.050620 6 C -0.005807 0.002571 -0.005969 0.002540 0.373553 0.346953 7 H 0.578867 -0.022367 0.008007 -0.000040 -0.000039 0.008076 8 H -0.022367 0.507632 -0.000041 -0.000052 -0.000055 -0.000039 9 H 0.008007 -0.000041 0.573320 -0.021150 -0.000041 0.007967 10 H -0.000040 -0.000052 -0.021150 0.489543 -0.000052 -0.000040 11 H -0.000039 -0.000055 -0.000041 -0.000052 0.509499 -0.022526 12 H 0.008076 -0.000039 0.007967 -0.000040 -0.022526 0.579483 Mulliken atomic charges: 1 1 S 0.132886 2 C -0.560225 3 S 0.159226 4 C -0.564673 5 S 0.156660 6 C -0.559800 7 H 0.195776 8 H 0.211313 9 H 0.198546 10 H 0.224830 11 H 0.209925 12 H 0.195536 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.132886 2 C -0.153137 3 S 0.159226 4 C -0.141297 5 S 0.156660 6 C -0.154339 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.226311 2 C 0.234642 3 S -0.195526 4 C 0.231042 5 S -0.198418 6 C 0.234887 7 H -0.061658 8 H 0.030194 9 H -0.058244 10 H 0.042600 11 H 0.028902 12 H -0.062110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.226311 2 C 0.203178 3 S -0.195526 4 C 0.215398 5 S -0.198418 6 C 0.201678 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4230 Z= 2.3677 Tot= 2.4052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6022 YY= -57.6297 ZZ= -59.3432 XY= -0.0062 XZ= 0.0043 YZ= 0.0260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5895 YY= 0.5620 ZZ= -1.1515 XY= -0.0062 XZ= 0.0043 YZ= 0.0260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0906 YYY= -22.3584 ZZZ= 8.4660 XYY= -5.0901 XXY= 18.7438 XXZ= -1.6029 XZZ= 0.0007 YZZ= -0.3644 YYZ= -1.5403 XYZ= 0.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.0583 YYYY= -613.2924 ZZZZ= -129.9337 XXXY= 0.0484 XXXZ= 0.5495 YYYX= -0.0881 YYYZ= -1.8240 ZZZX= -0.0021 ZZZY= -0.0023 XXYY= -204.0534 XXZZ= -128.7816 YYZZ= -128.8362 XXYZ= 2.1071 YYXZ= -0.5199 ZZXY= -0.0259 N-N= 4.476779168126D+02 E-N=-4.006606475221D+03 KE= 1.307364727565D+03 Exact polarizability: 88.220 -0.005 88.164 0.000 -0.059 56.424 Approx polarizability: 139.811 0.004 139.805 -0.002 -0.046 91.434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002436 0.000879054 0.000142056 2 6 0.000412042 -0.001002783 -0.000042481 3 16 -0.000079971 0.000393758 -0.000043160 4 6 0.000034724 0.000052732 0.000221713 5 16 0.000043365 0.000327768 -0.000182975 6 6 -0.000479074 -0.000811438 -0.000099837 7 1 -0.000108674 0.000221448 0.000108715 8 1 0.000083028 -0.000035085 -0.000092183 9 1 -0.000010365 -0.000132778 -0.000005885 10 1 0.000030450 -0.000014909 -0.000074852 11 1 -0.000083100 -0.000038744 -0.000092731 12 1 0.000160012 0.000160978 0.000161619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002783 RMS 0.000308927 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 447.6779168126 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1312.48792800 A.U. after 9 cycles Convg = 0.4268D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88822 -88.88784 -88.88445 -10.25637 -10.25244 Alpha occ. eigenvalues -- -10.25202 -7.94955 -7.94917 -7.94566 -5.91451 Alpha occ. eigenvalues -- -5.91413 -5.91140 -5.91101 -5.91068 -5.90752 Alpha occ. eigenvalues -- -5.90381 -5.90342 -5.89984 -0.85227 -0.78060 Alpha occ. eigenvalues -- -0.78041 -0.64908 -0.64873 -0.57195 -0.48988 Alpha occ. eigenvalues -- -0.45759 -0.45512 -0.42173 -0.39699 -0.39342 Alpha occ. eigenvalues -- -0.39124 -0.32594 -0.32358 -0.24708 -0.23173 Alpha occ. eigenvalues -- -0.22887 Alpha virt. eigenvalues -- -0.00070 0.00197 0.05610 0.06681 0.07429 Alpha virt. eigenvalues -- 0.07651 0.07839 0.10281 0.12936 0.13483 Alpha virt. eigenvalues -- 0.15325 0.15580 0.29216 0.34271 0.34836 Alpha virt. eigenvalues -- 0.35105 0.36779 0.36877 0.38086 0.40485 Alpha virt. eigenvalues -- 0.41474 0.41618 0.41993 0.46351 0.46661 Alpha virt. eigenvalues -- 0.51487 0.51817 0.57464 0.60835 0.61043 Alpha virt. eigenvalues -- 0.61128 0.67689 0.67926 0.78911 0.83451 Alpha virt. eigenvalues -- 0.83941 0.84291 0.84786 0.85032 0.86801 Alpha virt. eigenvalues -- 0.88827 0.89436 0.89680 0.91199 0.91386 Alpha virt. eigenvalues -- 0.95313 0.95794 0.98212 0.98350 1.00935 Alpha virt. eigenvalues -- 1.01252 1.03770 1.08852 1.08994 1.25049 Alpha virt. eigenvalues -- 1.44657 1.44903 1.64390 1.71578 1.71813 Alpha virt. eigenvalues -- 1.75927 1.76363 1.76609 2.06785 2.06983 Alpha virt. eigenvalues -- 2.09182 2.16002 2.19170 2.19378 2.23599 Alpha virt. eigenvalues -- 2.25716 2.25978 3.81779 3.93783 3.94005 Alpha virt. eigenvalues -- 4.18909 4.21464 4.21669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.612000 0.245722 -0.041045 -0.013585 -0.040942 0.245748 2 C 0.245722 5.415769 0.244528 -0.023196 -0.013332 -0.022039 3 S -0.041045 0.244528 15.646835 0.244101 -0.041167 -0.013310 4 C -0.013585 -0.023196 0.244101 5.416864 0.244190 -0.023078 5 S -0.040942 -0.013332 -0.041167 0.244190 15.643762 0.244665 6 C 0.245748 -0.022039 -0.013310 -0.023078 0.244665 5.415657 7 H -0.049922 0.347284 -0.051788 -0.005921 -0.001023 -0.005936 8 H -0.036696 0.374608 -0.037204 0.002542 -0.000230 0.002585 9 H -0.001001 -0.005666 -0.051792 0.346822 -0.051640 -0.005638 10 H -0.000229 0.002600 -0.037860 0.373030 -0.037859 0.002601 11 H -0.036604 0.002579 -0.000231 0.002536 -0.037056 0.374747 12 H -0.049967 -0.005957 -0.001019 -0.005910 -0.051680 0.347397 7 8 9 10 11 12 1 S -0.049922 -0.036696 -0.001001 -0.000229 -0.036604 -0.049967 2 C 0.347284 0.374608 -0.005666 0.002600 0.002579 -0.005957 3 S -0.051788 -0.037204 -0.051792 -0.037860 -0.000231 -0.001019 4 C -0.005921 0.002542 0.346822 0.373030 0.002536 -0.005910 5 S -0.001023 -0.000230 -0.051640 -0.037859 -0.037056 -0.051680 6 C -0.005936 0.002585 -0.005638 0.002601 0.374747 0.347397 7 H 0.575521 -0.021590 0.008024 -0.000040 -0.000039 0.008047 8 H -0.021590 0.496750 -0.000039 -0.000054 -0.000051 -0.000040 9 H 0.008024 -0.000039 0.581244 -0.022977 -0.000040 0.007979 10 H -0.000040 -0.000054 -0.022977 0.515024 -0.000054 -0.000041 11 H -0.000039 -0.000051 -0.000040 -0.000054 0.494880 -0.021478 12 H 0.008047 -0.000040 0.007979 -0.000041 -0.021478 0.574954 Mulliken atomic charges: 1 1 S 0.166522 2 C -0.562901 3 S 0.139951 4 C -0.558394 5 S 0.142312 6 C -0.563399 7 H 0.197383 8 H 0.219418 9 H 0.194724 10 H 0.205857 11 H 0.220812 12 H 0.197715 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.166522 2 C -0.146100 3 S 0.139951 4 C -0.157813 5 S 0.142312 6 C -0.144872 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.187444 2 C 0.232628 3 S -0.217802 4 C 0.235767 5 S -0.214988 6 C 0.232164 7 H -0.059547 8 H 0.037648 9 H -0.063243 10 H 0.025157 11 H 0.038908 12 H -0.059249 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.187444 2 C 0.210730 3 S -0.217802 4 C 0.197681 5 S -0.214988 6 C 0.211823 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.9029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4241 Z= 2.3677 Tot= 2.4054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6394 YY= -57.5926 ZZ= -59.3432 XY= 0.0033 XZ= 0.0045 YZ= -0.0137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5523 YY= 0.5992 ZZ= -1.1515 XY= 0.0033 XZ= 0.0045 YZ= -0.0137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0906 YYY= -16.9257 ZZZ= 8.4656 XYY= -5.0899 XXY= 20.5552 XXZ= -1.5188 XZZ= 0.0006 YZZ= 0.3692 YYZ= -1.6237 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.9460 YYYY= -612.4303 ZZZZ= -129.9338 XXXY= -0.0296 XXXZ= 0.5508 YYYX= 0.0864 YYYZ= -2.1867 ZZZX= -0.0021 ZZZY= -0.0015 XXYY= -204.5418 XXZZ= -128.9160 YYZZ= -128.7021 XXYZ= 1.9878 YYXZ= -0.5197 ZZXY= 0.0090 N-N= 4.476779168126D+02 E-N=-4.006606438124D+03 KE= 1.307364723506D+03 Exact polarizability: 88.171 0.008 88.213 0.000 0.060 56.424 Approx polarizability: 139.827 0.000 139.790 -0.002 0.036 91.434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000060045 -0.000525062 -0.000102729 2 6 -0.000443863 0.000884127 0.000075920 3 16 0.000246813 -0.000546229 0.000097783 4 6 -0.000150841 0.000134578 -0.000057740 5 16 -0.000224626 -0.000509346 -0.000077442 6 6 0.000561776 0.000750530 0.000059458 7 1 0.000193997 -0.000148079 0.000043435 8 1 0.000003327 0.000033346 -0.000073317 9 1 0.000055704 0.000135255 0.000148307 10 1 0.000012612 -0.000114144 -0.000120496 11 1 0.000014188 -0.000000069 -0.000066784 12 1 -0.000209043 -0.000094908 0.000073605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884127 RMS 0.000292854 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 447.6779168126 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1312.48611078 A.U. after 9 cycles Convg = 0.2139D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88686 -88.88683 -88.88683 -10.25432 -10.25431 Alpha occ. eigenvalues -- -10.25430 -7.94811 -7.94809 -7.94809 -5.91310 Alpha occ. eigenvalues -- -5.91309 -5.91306 -5.90997 -5.90994 -5.90993 Alpha occ. eigenvalues -- -5.90232 -5.90230 -5.90229 -0.85259 -0.78092 Alpha occ. eigenvalues -- -0.78091 -0.64936 -0.64933 -0.57281 -0.49040 Alpha occ. eigenvalues -- -0.45745 -0.45742 -0.42201 -0.39702 -0.39294 Alpha occ. eigenvalues -- -0.39288 -0.32463 -0.32449 -0.24672 -0.23041 Alpha occ. eigenvalues -- -0.23030 Alpha virt. eigenvalues -- 0.00084 0.00092 0.05601 0.06728 0.07237 Alpha virt. eigenvalues -- 0.07696 0.07717 0.10188 0.13172 0.13175 Alpha virt. eigenvalues -- 0.15134 0.15160 0.29380 0.34595 0.34598 Alpha virt. eigenvalues -- 0.35121 0.36880 0.36883 0.38133 0.40419 Alpha virt. eigenvalues -- 0.41520 0.41537 0.41936 0.46637 0.46658 Alpha virt. eigenvalues -- 0.51575 0.51581 0.57404 0.60822 0.61063 Alpha virt. eigenvalues -- 0.61082 0.67767 0.67777 0.78825 0.83429 Alpha virt. eigenvalues -- 0.83995 0.84004 0.84810 0.84814 0.86708 Alpha virt. eigenvalues -- 0.88798 0.89437 0.89472 0.91221 0.91230 Alpha virt. eigenvalues -- 0.95276 0.95805 0.98263 0.98269 1.01025 Alpha virt. eigenvalues -- 1.01031 1.03780 1.08894 1.08921 1.25016 Alpha virt. eigenvalues -- 1.44666 1.44765 1.64330 1.71628 1.71642 Alpha virt. eigenvalues -- 1.75858 1.76417 1.76433 2.06814 2.06840 Alpha virt. eigenvalues -- 2.09105 2.15942 2.19193 2.19203 2.23542 Alpha virt. eigenvalues -- 2.25754 2.25759 3.81774 3.93892 3.93898 Alpha virt. eigenvalues -- 4.18871 4.21491 4.21493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.627032 0.244428 -0.039870 -0.013429 -0.039811 0.244389 2 C 0.244428 5.418845 0.244339 -0.022358 -0.013422 -0.022395 3 S -0.039870 0.244339 15.627070 0.244359 -0.039621 -0.013424 4 C -0.013429 -0.022358 0.244359 5.418729 0.244349 -0.022352 5 S -0.039811 -0.013422 -0.039621 0.244349 15.627280 0.244313 6 C 0.244389 -0.022395 -0.013424 -0.022352 0.244313 5.418866 7 H -0.051996 0.344515 -0.051998 -0.006041 -0.001020 -0.006070 8 H -0.037167 0.374821 -0.037168 0.002580 -0.000228 0.002585 9 H -0.001013 -0.006032 -0.052058 0.344611 -0.052083 -0.006003 10 H -0.000230 0.002580 -0.037089 0.374834 -0.037135 0.002577 11 H -0.037149 0.002585 -0.000229 0.002577 -0.037144 0.374827 12 H -0.052035 -0.006067 -0.001015 -0.006007 -0.052062 0.344573 7 8 9 10 11 12 1 S -0.051996 -0.037167 -0.001013 -0.000230 -0.037149 -0.052035 2 C 0.344515 0.374821 -0.006032 0.002580 0.002585 -0.006067 3 S -0.051998 -0.037168 -0.052058 -0.037089 -0.000229 -0.001015 4 C -0.006041 0.002580 0.344611 0.374834 0.002577 -0.006007 5 S -0.001020 -0.000228 -0.052083 -0.037135 -0.037144 -0.052062 6 C -0.006070 0.002585 -0.006003 0.002577 0.374827 0.344573 7 H 0.590357 -0.022618 0.008319 -0.000043 -0.000042 0.008368 8 H -0.022618 0.500574 -0.000043 -0.000052 -0.000052 -0.000042 9 H 0.008319 -0.000043 0.590437 -0.022697 -0.000044 0.008276 10 H -0.000043 -0.000052 -0.022697 0.500486 -0.000052 -0.000044 11 H -0.000042 -0.000052 -0.000044 -0.000052 0.500524 -0.022640 12 H 0.008368 -0.000042 0.008276 -0.000044 -0.022640 0.590379 Mulliken atomic charges: 1 1 S 0.156852 2 C -0.561838 3 S 0.156704 4 C -0.561851 5 S 0.156584 6 C -0.561885 7 H 0.188269 8 H 0.216811 9 H 0.188330 10 H 0.216867 11 H 0.216841 12 H 0.188316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.156852 2 C -0.156758 3 S 0.156704 4 C -0.156654 5 S 0.156584 6 C -0.156728 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.200395 2 C 0.234204 3 S -0.200336 4 C 0.234094 5 S -0.200418 6 C 0.234114 7 H -0.068452 8 H 0.034755 9 H -0.068581 10 H 0.034780 11 H 0.034762 12 H -0.068526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.200395 2 C 0.200507 3 S -0.200336 4 C 0.200293 5 S -0.200418 6 C 0.200349 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.8951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 2.0962 Tot= 2.0962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5602 YY= -57.5478 ZZ= -59.4569 XY= -0.0015 XZ= 0.0044 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6281 YY= 0.6405 ZZ= -1.2686 XY= -0.0015 XZ= 0.0044 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0640 YYY= -19.5418 ZZZ= 7.6550 XYY= -5.0639 XXY= 19.5481 XXZ= -2.1062 XZZ= 0.0008 YZZ= 0.0026 YYZ= -2.1290 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.3303 YYYY= -612.1523 ZZZZ= -130.6691 XXXY= 0.0082 XXXZ= 0.5763 YYYX= -0.0005 YYYZ= -2.1053 ZZZX= -0.0024 ZZZY= -0.0023 XXYY= -204.0686 XXZZ= -128.9590 YYZZ= -128.8771 XXYZ= 2.1478 YYXZ= -0.5457 ZZXY= -0.0084 N-N= 4.476779168126D+02 E-N=-4.006588113178D+03 KE= 1.307366291520D+03 Exact polarizability: 88.132 0.002 88.115 0.000 0.000 56.580 Approx polarizability: 139.757 0.002 139.709 -0.003 -0.006 91.705 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016258 0.000327882 0.000130642 2 6 -0.000279837 -0.000184929 -0.000144589 3 16 0.000228349 -0.000162633 0.000136943 4 6 -0.000034241 0.000375367 -0.000075800 5 16 -0.000250954 -0.000155648 -0.000020429 6 6 0.000279099 -0.000197524 -0.000180797 7 1 0.000019546 0.000025526 0.000315017 8 1 0.000017254 -0.000015430 -0.000271518 9 1 0.000025006 0.000028188 0.000308703 10 1 0.000024934 -0.000018987 -0.000286040 11 1 -0.000009063 -0.000040181 -0.000268232 12 1 -0.000003833 0.000018368 0.000356099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375367 RMS 0.000189699 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 264 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.6779168126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 447.6779168126 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1312.48963108 A.U. after 9 cycles Convg = 0.2086D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88684 -88.88681 -88.88681 -10.25292 -10.25291 Alpha occ. eigenvalues -- -10.25290 -7.94816 -7.94815 -7.94814 -5.91314 Alpha occ. eigenvalues -- -5.91312 -5.91310 -5.91002 -5.91000 -5.90999 Alpha occ. eigenvalues -- -5.90242 -5.90240 -5.90240 -0.85185 -0.78011 Alpha occ. eigenvalues -- -0.78010 -0.64846 -0.64843 -0.57114 -0.48913 Alpha occ. eigenvalues -- -0.45535 -0.45533 -0.42141 -0.39652 -0.39200 Alpha occ. eigenvalues -- -0.39195 -0.32507 -0.32493 -0.24713 -0.23047 Alpha occ. eigenvalues -- -0.23037 Alpha virt. eigenvalues -- 0.00045 0.00053 0.05624 0.06647 0.07673 Alpha virt. eigenvalues -- 0.07750 0.07772 0.10440 0.13199 0.13203 Alpha virt. eigenvalues -- 0.15738 0.15766 0.29062 0.34530 0.34534 Alpha virt. eigenvalues -- 0.35093 0.36821 0.36823 0.37967 0.40555 Alpha virt. eigenvalues -- 0.41546 0.41562 0.41995 0.46352 0.46373 Alpha virt. eigenvalues -- 0.51727 0.51734 0.57514 0.60864 0.61086 Alpha virt. eigenvalues -- 0.61105 0.67834 0.67844 0.79000 0.83686 Alpha virt. eigenvalues -- 0.84124 0.84131 0.85021 0.85024 0.86894 Alpha virt. eigenvalues -- 0.88876 0.89639 0.89672 0.91340 0.91347 Alpha virt. eigenvalues -- 0.95354 0.95796 0.98288 0.98293 1.01151 Alpha virt. eigenvalues -- 1.01158 1.03757 1.08922 1.08949 1.25080 Alpha virt. eigenvalues -- 1.44794 1.44893 1.64455 1.71757 1.71772 Alpha virt. eigenvalues -- 1.75988 1.76532 1.76548 2.06937 2.06963 Alpha virt. eigenvalues -- 2.09256 2.16062 2.19339 2.19349 2.23698 Alpha virt. eigenvalues -- 2.25914 2.25919 3.81791 3.93888 3.93893 Alpha virt. eigenvalues -- 4.18979 4.21624 4.21625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.641025 0.245440 -0.042448 -0.013383 -0.042389 0.245402 2 C 0.245440 5.413261 0.245349 -0.023142 -0.013377 -0.023183 3 S -0.042448 0.245349 15.641036 0.245368 -0.042192 -0.013379 4 C -0.013383 -0.023142 0.245368 5.413162 0.245355 -0.023131 5 S -0.042389 -0.013377 -0.042192 0.245355 15.641223 0.245319 6 C 0.245402 -0.023183 -0.013379 -0.023131 0.245319 5.413286 7 H -0.050191 0.349532 -0.050189 -0.005649 -0.001019 -0.005675 8 H -0.037300 0.373534 -0.037300 0.002567 -0.000230 0.002572 9 H -0.001013 -0.005641 -0.050249 0.349616 -0.050270 -0.005615 10 H -0.000232 0.002567 -0.037228 0.373538 -0.037274 0.002564 11 H -0.037285 0.002572 -0.000231 0.002564 -0.037280 0.373537 12 H -0.050230 -0.005672 -0.001014 -0.005618 -0.050248 0.349584 7 8 9 10 11 12 1 S -0.050191 -0.037300 -0.001013 -0.000232 -0.037285 -0.050230 2 C 0.349532 0.373534 -0.005641 0.002567 0.002572 -0.005672 3 S -0.050189 -0.037300 -0.050249 -0.037228 -0.000231 -0.001014 4 C -0.005649 0.002567 0.349616 0.373538 0.002564 -0.005618 5 S -0.001019 -0.000230 -0.050270 -0.037274 -0.037280 -0.050248 6 C -0.005675 0.002572 -0.005615 0.002564 0.373537 0.349584 7 H 0.564307 -0.021339 0.007720 -0.000037 -0.000036 0.007765 8 H -0.021339 0.503744 -0.000036 -0.000053 -0.000053 -0.000036 9 H 0.007720 -0.000036 0.564394 -0.021420 -0.000037 0.007679 10 H -0.000037 -0.000053 -0.021420 0.503747 -0.000053 -0.000037 11 H -0.000036 -0.000053 -0.000037 -0.000053 0.503743 -0.021363 12 H 0.007765 -0.000036 0.007679 -0.000037 -0.021363 0.564333 Mulliken atomic charges: 1 1 S 0.142602 2 C -0.561241 3 S 0.142476 4 C -0.561247 5 S 0.142381 6 C -0.561281 7 H 0.204810 8 H 0.213931 9 H 0.204871 10 H 0.213917 11 H 0.213923 12 H 0.204857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.142602 2 C -0.142500 3 S 0.142476 4 C -0.142459 5 S 0.142381 6 C -0.142502 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.212912 2 C 0.232817 3 S -0.212833 4 C 0.232717 5 S -0.212892 6 C 0.232733 7 H -0.052875 8 H 0.033086 9 H -0.053004 10 H 0.033052 11 H 0.033061 12 H -0.052950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.212912 2 C 0.213028 3 S -0.212833 4 C 0.212765 5 S -0.212892 6 C 0.212843 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.9080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 2.6382 Tot= 2.6382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6809 YY= -57.6690 ZZ= -59.2324 XY= -0.0014 XZ= 0.0044 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5132 YY= 0.5251 ZZ= -1.0383 XY= -0.0014 XZ= 0.0044 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1172 YYY= -19.7455 ZZZ= 9.2703 XYY= -5.1167 XXY= 19.7523 XXZ= -1.0172 XZZ= 0.0006 YZZ= 0.0023 YYZ= -1.0388 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.6700 YYYY= -613.4992 ZZZZ= -129.2182 XXXY= 0.0099 XXXZ= 0.5237 YYYX= -0.0005 YYYZ= -1.9055 ZZZX= -0.0018 ZZZY= -0.0016 XXYY= -204.5156 XXZZ= -128.7431 YYZZ= -128.6603 XXYZ= 1.9465 YYXZ= -0.4939 ZZXY= -0.0085 N-N= 4.476779168126D+02 E-N=-4.006625042094D+03 KE= 1.307363153872D+03 Exact polarizability: 88.251 0.002 88.234 0.000 0.000 56.271 Approx polarizability: 139.859 0.002 139.811 -0.003 -0.006 91.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046783 -0.000032020 -0.000092261 2 6 0.000242520 0.000060909 0.000149218 3 16 -0.000066341 0.000043091 -0.000086412 4 6 -0.000083425 -0.000199511 0.000218818 5 16 0.000074893 -0.000001496 -0.000244748 6 6 -0.000194931 0.000131864 0.000113032 7 1 0.000069071 0.000048351 -0.000135162 8 1 0.000065979 0.000007517 0.000108368 9 1 0.000020333 -0.000023209 -0.000141051 10 1 0.000020229 -0.000074399 0.000092813 11 1 -0.000053884 -0.000009089 0.000111010 12 1 -0.000047661 0.000047992 -0.000093626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244748 RMS 0.000111074 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.0778428392D-04 Isotropic polarizability= 77.60 Bohr**3. 1 2 3 1 0.881961D+02 2 0.513601D-03 0.881780D+02 3 0.332794D-03 -0.579993D-03 0.564242D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.8910852705D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 9.4648579654D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5917335078D-02 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.343056D+01 K= 2 block: 1 2 1 0.129373D+02 2 -0.333132D+01 -0.129604D+02 K= 3 block: 1 2 3 1 -0.315449D+02 2 0.119673D-01 -0.315891D+02 3 -0.289552D-01 -0.354401D-01 0.817014D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.1613 0.0019 0.0047 0.0055 1.5558 15.6509 Low frequencies --- 177.9841 180.1867 281.7809 Diagonal vibrational polarizability: 3.3691437 3.3646171 1.8194167 Diagonal vibrational hyperpolarizability: 5.2860399 -20.4071513 -2.1356700 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 177.9808 180.1821 281.7807 Red. masses -- 2.8388 2.8542 7.1192 Frc consts -- 0.0530 0.0546 0.3330 IR Inten -- 0.0011 0.0011 1.7011 Raman Activ -- 0.0688 0.0823 7.7282 Depolar (P) -- 0.7493 0.7496 0.7448 Depolar (U) -- 0.8567 0.8569 0.8538 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 0.07 -0.04 0.04 0.09 0.16 -0.03 -0.02 2 6 -0.02 -0.06 0.08 0.10 0.02 -0.18 0.17 0.12 0.09 3 16 -0.04 0.02 -0.11 -0.04 -0.06 0.01 -0.15 0.21 0.00 4 6 0.05 0.06 0.11 -0.02 0.09 0.17 -0.08 0.05 0.04 5 16 0.01 -0.07 0.05 0.05 -0.01 -0.11 -0.16 -0.16 -0.04 6 6 -0.09 0.06 -0.20 -0.02 -0.05 0.02 0.20 -0.19 -0.01 7 1 -0.12 -0.21 0.07 0.41 0.12 -0.16 0.22 0.18 0.10 8 1 0.00 -0.03 0.22 0.02 -0.01 -0.49 0.19 0.01 0.00 9 1 0.15 0.25 0.10 -0.05 0.41 0.15 -0.12 0.18 0.03 10 1 0.03 0.01 0.30 -0.02 0.01 0.46 0.15 0.00 0.16 11 1 -0.02 0.01 -0.56 -0.02 -0.03 0.06 0.20 -0.05 0.31 12 1 -0.41 0.27 -0.18 -0.04 -0.15 0.02 0.45 -0.39 -0.03 4 5 6 A A A Frequencies -- 282.5072 288.2286 399.0670 Red. masses -- 7.8910 2.2214 5.2632 Frc consts -- 0.3711 0.1087 0.4938 IR Inten -- 1.6777 2.2491 0.0005 Raman Activ -- 8.0150 2.0478 10.0720 Depolar (P) -- 0.7500 0.3876 0.1995 Depolar (U) -- 0.8571 0.5586 0.3326 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.28 -0.03 0.02 0.05 0.05 0.02 0.21 0.00 2 6 -0.17 0.01 -0.03 0.11 0.06 -0.10 -0.07 -0.03 -0.02 3 16 -0.21 -0.04 0.01 0.02 -0.01 0.06 0.17 -0.12 0.00 4 6 -0.03 -0.30 0.06 -0.02 -0.09 -0.10 0.01 0.07 -0.03 5 16 0.19 -0.08 0.02 -0.07 -0.04 0.05 -0.19 -0.09 0.00 6 6 0.17 -0.02 -0.03 -0.05 0.03 -0.10 0.06 -0.04 -0.03 7 1 -0.31 0.00 -0.04 0.40 0.20 -0.08 -0.39 -0.18 -0.05 8 1 -0.05 -0.17 0.11 0.05 0.01 -0.41 0.01 0.01 0.33 9 1 -0.05 -0.54 0.08 -0.05 -0.38 -0.09 0.04 0.42 -0.05 10 1 -0.02 -0.23 -0.20 0.02 -0.02 -0.38 0.00 -0.02 0.32 11 1 0.02 -0.18 0.11 0.01 0.01 -0.35 -0.02 0.01 0.32 12 1 0.30 -0.06 -0.04 -0.27 0.18 -0.09 0.34 -0.24 -0.05 7 8 9 A A A Frequencies -- 648.1117 654.8661 655.9593 Red. masses -- 6.1324 6.5901 6.5940 Frc consts -- 1.5177 1.6651 1.6717 IR Inten -- 4.6501 3.1384 3.0799 Raman Activ -- 24.4302 0.2144 0.2792 Depolar (P) -- 0.0315 0.7368 0.5219 Depolar (U) -- 0.0610 0.8484 0.6859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.05 0.09 -0.12 -0.05 0.05 -0.08 0.08 -0.07 2 6 -0.23 -0.11 -0.21 0.04 0.23 0.10 0.33 0.07 0.26 3 16 -0.05 0.02 0.09 0.09 -0.04 -0.09 -0.07 -0.13 -0.02 4 6 0.02 0.28 -0.23 -0.18 -0.20 0.17 -0.11 0.27 -0.20 5 16 0.05 0.02 0.10 -0.03 0.14 0.03 0.10 -0.02 0.08 6 6 0.22 -0.17 -0.22 0.29 -0.17 -0.26 -0.09 -0.18 -0.03 7 1 -0.22 -0.10 -0.20 0.02 0.12 0.10 0.18 0.04 0.25 8 1 -0.22 -0.11 -0.15 0.00 0.30 0.11 0.35 0.04 0.27 9 1 0.02 0.25 -0.22 -0.10 -0.10 0.16 -0.06 0.13 -0.19 10 1 0.01 0.27 -0.17 -0.25 -0.19 0.18 -0.16 0.27 -0.22 11 1 0.21 -0.16 -0.16 0.30 -0.16 -0.28 -0.14 -0.26 -0.03 12 1 0.20 -0.15 -0.22 0.15 -0.09 -0.25 -0.05 -0.09 -0.02 10 11 12 A A A Frequencies -- 719.2374 719.6323 720.5887 Red. masses -- 5.8081 5.6222 7.6479 Frc consts -- 1.7702 1.7154 2.3397 IR Inten -- 29.5694 33.1276 6.4616 Raman Activ -- 6.9154 7.7465 1.4941 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.03 0.02 0.10 -0.07 0.03 0.17 0.02 -0.02 2 6 0.01 0.14 0.14 -0.21 0.42 -0.01 -0.13 0.20 -0.07 3 16 -0.12 -0.12 0.02 0.00 -0.11 -0.04 -0.03 -0.05 0.00 4 6 0.47 -0.01 -0.07 -0.16 0.07 -0.12 0.23 -0.05 0.07 5 16 -0.08 0.02 -0.04 0.05 -0.10 0.00 -0.04 0.17 0.02 6 6 0.15 0.15 -0.07 0.01 0.13 0.13 -0.31 -0.45 0.00 7 1 0.22 0.18 0.16 -0.16 0.31 -0.01 -0.17 0.06 -0.07 8 1 -0.05 0.08 -0.15 -0.21 0.45 0.01 -0.06 0.14 0.07 9 1 0.34 0.11 -0.08 -0.11 0.25 -0.14 0.11 -0.14 0.07 10 1 0.47 -0.05 0.08 -0.20 0.01 0.13 0.15 -0.01 -0.07 11 1 0.15 0.23 0.07 0.09 0.11 -0.14 -0.28 -0.41 0.00 12 1 0.22 0.07 -0.08 -0.15 0.22 0.15 -0.21 -0.30 0.00 13 14 15 A A A Frequencies -- 806.8319 807.1002 932.9547 Red. masses -- 1.4751 1.4753 1.9261 Frc consts -- 0.5658 0.5662 0.9878 IR Inten -- 0.0004 0.0012 16.2377 Raman Activ -- 0.3867 0.3848 3.6340 Depolar (P) -- 0.7500 0.7500 0.4276 Depolar (U) -- 0.8571 0.8571 0.5990 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 -0.03 0.03 2 6 0.02 0.04 -0.05 -0.09 -0.03 0.11 0.11 0.05 -0.10 3 16 0.00 -0.02 -0.01 0.02 0.00 -0.02 -0.02 0.02 0.03 4 6 0.01 0.10 0.12 -0.03 -0.01 -0.01 -0.01 -0.12 -0.10 5 16 0.00 -0.02 -0.01 0.02 0.00 0.02 0.03 0.01 0.03 6 6 -0.03 0.05 -0.07 -0.08 0.03 -0.09 -0.10 0.07 -0.10 7 1 -0.17 -0.13 -0.06 0.44 0.19 0.14 -0.31 -0.15 -0.12 8 1 0.04 0.17 0.20 -0.24 -0.05 -0.46 0.21 0.10 0.35 9 1 -0.04 -0.52 0.15 0.05 0.05 -0.02 0.03 0.34 -0.12 10 1 0.01 0.26 -0.50 -0.15 -0.02 0.05 -0.02 -0.23 0.35 11 1 -0.05 0.19 0.29 -0.22 0.05 0.40 -0.19 0.13 0.35 12 1 0.23 -0.21 -0.09 0.36 -0.22 -0.13 0.28 -0.20 -0.12 16 17 18 A A A Frequencies -- 1132.3297 1218.0089 1218.7072 Red. masses -- 1.0160 1.0449 1.0498 Frc consts -- 0.7675 0.9134 0.9186 IR Inten -- 0.0012 20.2270 18.7731 Raman Activ -- 0.0005 14.4792 13.5856 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 2 6 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 16 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 5 16 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 6 6 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 7 1 -0.17 0.35 0.00 0.15 -0.36 -0.01 -0.26 0.52 -0.01 8 1 0.18 -0.39 0.00 -0.12 0.31 0.03 0.14 -0.25 0.02 9 1 0.39 -0.03 0.00 0.64 -0.05 0.00 0.20 -0.04 0.01 10 1 -0.43 0.04 0.00 -0.48 0.04 0.01 0.02 0.03 -0.04 11 1 0.24 0.35 0.00 -0.09 -0.17 -0.03 -0.33 -0.45 0.01 12 1 -0.22 -0.32 0.00 0.10 0.19 0.01 0.27 0.38 0.00 19 20 21 A A A Frequencies -- 1220.6330 1277.9646 1278.4798 Red. masses -- 1.1184 1.1660 1.1660 Frc consts -- 0.9818 1.1220 1.1229 IR Inten -- 1.2523 22.5641 22.7833 Raman Activ -- 0.9676 5.0305 5.0226 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 2 6 0.02 -0.05 0.00 0.03 -0.05 0.00 -0.03 0.07 0.00 3 16 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 4 6 -0.06 0.00 0.00 0.09 -0.01 0.00 0.02 0.01 0.00 5 16 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 0.03 0.04 0.00 0.03 0.02 0.00 0.05 0.08 0.00 7 1 -0.13 0.28 0.00 -0.16 0.28 -0.01 0.15 -0.37 -0.01 8 1 -0.20 0.41 -0.01 -0.16 0.36 0.00 0.21 -0.44 0.00 9 1 0.38 -0.03 0.00 -0.50 0.05 0.00 -0.08 -0.03 0.01 10 1 0.40 -0.04 0.01 -0.62 0.05 0.00 -0.10 0.02 0.00 11 1 -0.13 -0.18 0.00 -0.12 -0.19 0.00 -0.34 -0.48 0.00 12 1 -0.33 -0.48 0.00 -0.13 -0.13 0.01 -0.27 -0.40 0.00 22 23 24 A A A Frequencies -- 1453.9694 1454.1561 1469.2606 Red. masses -- 1.0753 1.0753 1.0798 Frc consts -- 1.3393 1.3397 1.3734 IR Inten -- 4.5243 4.5564 11.9107 Raman Activ -- 24.3318 24.3549 1.9088 Depolar (P) -- 0.7498 0.7500 0.0502 Depolar (U) -- 0.8570 0.8571 0.0956 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.02 0.03 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.04 -0.03 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.03 -0.04 0.02 -0.01 -0.02 0.03 -0.02 -0.03 7 1 -0.43 -0.21 -0.02 0.27 0.11 0.01 0.39 0.19 0.01 8 1 -0.09 -0.05 -0.46 0.06 0.02 0.28 0.08 0.04 0.42 9 1 0.02 -0.02 0.00 0.05 0.58 -0.02 -0.04 -0.41 0.01 10 1 0.01 0.00 0.02 0.01 0.12 -0.56 -0.01 -0.09 0.40 11 1 -0.09 0.07 0.50 -0.06 0.03 0.28 -0.07 0.05 0.37 12 1 -0.42 0.31 0.02 -0.25 0.15 0.01 -0.32 0.22 0.01 25 26 27 A A A Frequencies -- 3065.8679 3070.4376 3070.9855 Red. masses -- 1.0638 1.0645 1.0643 Frc consts -- 5.8916 5.9127 5.9141 IR Inten -- 42.7651 4.8283 4.8258 Raman Activ -- 239.1467 20.5127 20.5700 Depolar (P) -- 0.0869 0.7343 0.7299 Depolar (U) -- 0.1599 0.8468 0.8439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.04 0.00 0.00 -0.01 -0.02 -0.01 -0.06 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.04 0.00 0.02 -0.05 0.00 -0.01 0.03 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.04 -0.02 0.01 0.05 -0.01 0.00 0.02 7 1 0.03 0.02 -0.49 -0.01 0.00 0.11 -0.06 -0.03 0.76 8 1 -0.19 -0.09 0.06 0.04 0.02 -0.01 0.29 0.14 -0.10 9 1 0.00 -0.04 -0.52 0.00 0.05 0.61 -0.01 -0.04 -0.43 10 1 0.02 0.22 0.07 -0.02 -0.25 -0.08 0.01 0.18 0.06 11 1 0.19 -0.13 0.07 0.23 -0.16 0.09 0.09 -0.06 0.03 12 1 -0.03 0.02 -0.56 -0.05 0.03 -0.67 -0.02 0.01 -0.27 28 29 30 A A A Frequencies -- 3151.6356 3153.1547 3153.3982 Red. masses -- 1.1030 1.1015 1.1015 Frc consts -- 6.4552 6.4526 6.4534 IR Inten -- 1.8390 0.0880 0.0823 Raman Activ -- 123.5099 58.0065 58.0346 Depolar (P) -- 0.4394 0.7462 0.7456 Depolar (U) -- 0.6106 0.8547 0.8543 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 0.03 0.04 0.02 -0.03 -0.04 -0.02 0.03 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.03 0.00 -0.02 -0.01 -0.01 -0.06 -0.04 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.03 0.03 0.05 -0.03 0.04 0.01 -0.01 0.01 7 1 0.01 0.00 -0.22 -0.01 0.00 0.24 0.01 0.01 -0.20 8 1 0.46 0.22 -0.14 -0.50 -0.24 0.15 0.43 0.20 -0.12 9 1 0.00 -0.01 -0.19 0.00 0.00 0.09 0.00 0.01 0.31 10 1 -0.04 -0.45 -0.12 0.02 0.21 0.06 0.06 0.74 0.20 11 1 -0.47 0.33 -0.16 -0.54 0.38 -0.18 -0.13 0.09 -0.04 12 1 -0.01 0.00 -0.25 -0.01 0.01 -0.28 0.00 0.00 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 137.96317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 837.21459 837.557891541.67746 X 0.99950 -0.03155 0.00004 Y 0.03155 0.99950 0.00005 Z -0.00004 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10345 0.10341 0.05618 Rotational constants (GHZ): 2.15565 2.15477 1.17063 Zero-point vibrational energy 231262.2 (Joules/Mol) 55.27299 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.07 259.24 405.42 406.46 414.70 (Kelvin) 574.17 932.49 942.21 943.78 1034.82 1035.39 1036.77 1160.85 1161.24 1342.31 1629.17 1752.44 1753.45 1756.22 1838.70 1839.45 2091.94 2092.20 2113.94 4411.09 4417.67 4418.46 4534.50 4536.68 4537.03 Zero-point correction= 0.088083 (Hartree/Particle) Thermal correction to Energy= 0.094760 Thermal correction to Enthalpy= 0.095705 Thermal correction to Gibbs Free Energy= 0.056713 Sum of electronic and zero-point Energies= -1312.399687 Sum of electronic and thermal Energies= -1312.393010 Sum of electronic and thermal Enthalpies= -1312.392066 Sum of electronic and thermal Free Energies= -1312.431057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.463 24.565 82.064 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.677 Rotational 0.889 2.981 28.471 Vibrational 57.686 18.603 12.916 Vibration 1 0.628 1.869 2.349 Vibration 2 0.629 1.867 2.327 Vibration 3 0.681 1.707 1.523 Vibration 4 0.682 1.706 1.518 Vibration 5 0.685 1.696 1.484 Vibration 6 0.765 1.472 0.966 Q Log10(Q) Ln(Q) Total Bot 0.820051D-26 -26.086159 -60.065601 Total V=0 0.268643D+15 14.429175 33.224404 Vib (Bot) 0.345917D-39 -39.461028 -90.862375 Vib (Bot) 1 0.112928D+01 0.052801 0.121579 Vib (Bot) 2 0.111464D+01 0.047134 0.108531 Vib (Bot) 3 0.681668D+00 -0.166427 -0.383213 Vib (Bot) 4 0.679652D+00 -0.167713 -0.386174 Vib (Bot) 5 0.664117D+00 -0.177755 -0.409296 Vib (Bot) 6 0.446938D+00 -0.349753 -0.805336 Vib (V=0) 0.113320D+02 1.054307 2.427631 Vib (V=0) 1 0.173502D+01 0.239304 0.551018 Vib (V=0) 2 0.172165D+01 0.235944 0.543281 Vib (V=0) 3 0.134538D+01 0.128846 0.296678 Vib (V=0) 4 0.134376D+01 0.128321 0.295470 Vib (V=0) 5 0.133130D+01 0.124274 0.286152 Vib (V=0) 6 0.117064D+01 0.068422 0.157548 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.636942D+08 7.804100 17.969604 Rotational 0.372194D+06 5.570769 12.827170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000116341 0.000002864 -0.000098357 2 6 0.000047584 -0.000035804 0.000026200 3 16 0.000001545 0.000007026 0.000104222 4 6 -0.000090747 -0.000071057 -0.000064296 5 16 0.000157928 0.000022268 -0.000064704 6 6 0.000024944 0.000034775 0.000039667 7 1 -0.000083524 -0.000020754 0.000038091 8 1 0.000033619 0.000084857 0.000003207 9 1 -0.000047666 -0.000037732 0.000039722 10 1 0.000080581 0.000073361 0.000008336 11 1 0.000072180 0.000033903 -0.000037033 12 1 -0.000080103 -0.000093709 0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157928 RMS 0.000063723 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000116( 1) 0.000003( 13) -0.000098( 25) 2 C 0.000048( 2) -0.000036( 14) 0.000026( 26) 3 S 0.000002( 3) 0.000007( 15) 0.000104( 27) 4 C -0.000091( 4) -0.000071( 16) -0.000064( 28) 5 S 0.000158( 5) 0.000022( 17) -0.000065( 29) 6 C 0.000025( 6) 0.000035( 18) 0.000040( 30) 7 H -0.000084( 7) -0.000021( 19) 0.000038( 31) 8 H 0.000034( 8) 0.000085( 20) 0.000003( 32) 9 H -0.000048( 9) -0.000038( 21) 0.000040( 33) 10 H 0.000081( 10) 0.000073( 22) 0.000008( 34) 11 H 0.000072( 11) 0.000034( 23) -0.000037( 35) 12 H -0.000080( 12) -0.000094( 24) 0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000157928 RMS 0.000063723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00456 0.00467 0.00627 0.03630 0.03632 Eigenvalues --- 0.04943 0.04974 0.04977 0.05560 0.05567 Eigenvalues --- 0.06761 0.09579 0.09827 0.11764 0.11771 Eigenvalues --- 0.12688 0.12703 0.15792 0.25990 0.25999 Eigenvalues --- 0.27650 0.32992 0.36839 0.36881 0.65527 Eigenvalues --- 0.65554 0.65599 0.81690 0.81718 0.89252 Angle between quadratic step and forces= 67.00 degrees. Linear search not attempted -- first point. TrRot= -0.000827 -0.000754 0.000379 -0.917730 0.000184 0.918162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.44166 -0.00012 0.00000 -0.00323 -0.00491 -2.44657 Y1 1.47513 0.00000 0.00000 -0.00333 -0.00486 1.47027 Z1 -1.90986 -0.00010 0.00000 0.00056 0.00143 -1.90843 X2 -2.32379 0.00005 0.00000 -0.00058 -0.00184 -2.32563 Y2 1.40300 -0.00004 0.00000 0.00282 0.00083 1.40383 Z2 1.54824 0.00003 0.00000 0.00121 0.00205 1.55029 X3 0.82133 0.00000 0.00000 -0.00046 -0.00159 0.81974 Y3 1.47254 0.00001 0.00000 -0.00213 -0.00297 1.46957 Z3 2.99121 0.00010 0.00000 0.00127 0.00178 2.99299 X4 1.99650 -0.00009 0.00000 0.00017 0.00023 1.99673 Y4 -1.56726 -0.00007 0.00000 -0.00145 -0.00161 -1.56887 Z4 1.82490 -0.00006 0.00000 -0.00039 -0.00047 1.82444 X5 2.39958 0.00016 0.00000 0.00133 0.00112 2.40070 Y5 -1.86352 0.00002 0.00000 0.00138 0.00189 -1.86163 Z5 -1.60030 -0.00006 0.00000 -0.00043 -0.00059 -1.60089 X6 -0.91687 0.00002 0.00000 0.00100 0.00057 -0.91630 Y6 -1.56640 0.00003 0.00000 -0.00115 -0.00193 -1.56833 Z6 -2.54461 0.00004 0.00000 -0.00094 -0.00068 -2.54529 X7 -3.36972 -0.00008 0.00000 -0.00751 -0.00799 -3.37771 Y7 -0.24218 -0.00002 0.00000 0.00930 0.00676 -0.23542 Z7 2.24368 0.00004 0.00000 0.00653 0.00725 2.25094 X8 -3.29757 0.00003 0.00000 0.00704 0.00512 -3.29245 Y8 3.10299 0.00008 0.00000 0.00929 0.00679 3.10978 Z8 2.19742 0.00000 0.00000 -0.00361 -0.00241 2.19501 X9 0.77826 -0.00005 0.00000 0.00171 0.00250 0.78076 Y9 -3.09221 -0.00004 0.00000 -0.00288 -0.00367 -3.09588 Z9 2.51389 0.00004 0.00000 -0.00042 -0.00058 2.51331 X10 3.87013 0.00008 0.00000 0.00097 0.00122 3.87135 Y10 -1.82084 0.00007 0.00000 0.00143 0.00196 -1.81888 Z10 2.65232 0.00001 0.00000 -0.00077 -0.00109 2.65123 X11 -0.96169 0.00007 0.00000 0.00404 0.00348 -0.95821 Y11 -1.82076 0.00003 0.00000 0.00330 0.00281 -1.81795 Z11 -4.59233 -0.00004 0.00000 -0.00168 -0.00146 -4.59379 X12 -2.02238 -0.00008 0.00000 0.00177 0.00209 -2.02029 Y12 -3.08937 -0.00009 0.00000 -0.00462 -0.00600 -3.09537 Z12 -1.68312 0.00000 0.00000 -0.00539 -0.00524 -1.68836 Item Value Threshold Converged? 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THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 35 minutes 42.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 03:38:09 2010.