Entering Gaussian System, Link 0=g03 Input=d0003.gjf Output=d0003.log Initial command: l1.exe .\gxx.inp d0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2528. 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; ------------ 1,4-Dithiane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.2132 0.78039 -1.01766 C -1.13088 0.78063 0.81768 C 0.29343 0.77043 1.37011 S 1.21321 -0.78039 1.01766 C 1.13088 -0.78062 -0.81769 C -0.29345 -0.77045 -1.3701 H -1.70189 -0.06748 1.20989 H -1.64181 1.70221 1.11921 H 0.2703 0.83801 2.46381 H 0.86004 1.62672 0.98943 H 1.64184 -1.70217 -1.11924 H 1.70186 0.06752 -1.20989 H -0.27034 -0.83807 -2.46379 H -0.86004 -1.62672 -0.98937 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 -1.213202 0.780393 -1.017663 2 6 0 -1.130878 0.780634 0.817677 3 6 0 0.293435 0.770428 1.370113 4 16 0 1.213208 -0.780394 1.017657 5 6 0 1.130880 -0.780620 -0.817685 6 6 0 -0.293446 -0.770445 -1.370099 7 1 0 -1.701894 -0.067479 1.209894 8 1 0 -1.641807 1.702209 1.119205 9 1 0 0.270298 0.838011 2.463806 10 1 0 0.860035 1.626718 0.989431 11 1 0 1.641842 -1.702167 -1.119237 12 1 0 1.701861 0.067523 -1.209890 13 1 0 -0.270341 -0.838072 -2.463789 14 1 0 -0.860038 -1.626719 -0.989367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.837185 0.000000 3 C 2.823389 1.527730 0.000000 4 S 3.530729 2.823391 1.837186 0.000000 5 C 2.823380 3.198042 2.809542 1.837188 0.000000 6 C 1.837189 2.809538 3.198044 2.823382 1.527733 7 H 2.433046 1.095075 2.170045 3.007161 3.555876 8 H 2.366358 1.096024 2.162483 3.784803 4.195685 9 H 3.784801 2.162482 1.096023 2.366360 3.758823 10 H 3.007159 2.170045 1.095075 2.433046 3.022301 11 H 3.784798 4.195701 3.758828 2.366370 1.096022 12 H 3.007113 3.555835 3.022276 2.433045 1.095075 13 H 2.366368 3.758823 4.195703 3.784800 2.162494 14 H 2.433046 3.022269 3.555835 3.007119 2.170049 6 7 8 9 10 6 C 0.000000 7 H 3.022292 0.000000 8 H 3.758820 1.773028 0.000000 9 H 4.195685 2.506342 2.492175 0.000000 10 H 3.555882 3.079349 2.506343 1.773029 0.000000 11 H 2.162493 4.390629 5.232852 4.601286 4.017359 12 H 2.170047 4.178411 4.390558 4.017346 2.824318 13 H 1.096022 4.017350 4.601282 5.232852 4.390635 14 H 1.095075 2.824305 4.017337 4.390554 4.178415 11 12 13 14 11 H 0.000000 12 H 1.773026 0.000000 13 H 2.492173 2.506381 0.000000 14 H 2.506385 3.079352 1.773027 0.000000 Stoichiometry C4H8S2 Framework group C1[X(C4H8S2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.757956 -0.000003 -0.161554 2 6 0 -0.684751 1.404770 0.338538 3 6 0 0.684750 1.404773 -0.338534 4 16 0 1.757958 -0.000003 0.161549 5 6 0 0.684742 -1.404769 -0.338552 6 6 0 -0.684743 -1.404768 0.338557 7 1 0 -0.575406 1.412174 1.428115 8 1 0 -1.245178 2.300636 0.047655 9 1 0 1.245174 2.300638 -0.047645 10 1 0 0.575405 1.412182 -1.428110 11 1 0 1.245171 -2.300648 -0.047717 12 1 0 0.575367 -1.412137 -1.428127 13 1 0 -1.245174 -2.300646 0.047721 14 1 0 -0.575372 -1.412131 1.428132 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6242654 2.0788391 1.4363038 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -3.322055751896 -0.000005379165 -0.305292984958 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 -3.322055751896 -0.000005379165 -0.305292984958 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 -3.322055751896 -0.000005379165 -0.305292984958 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 -3.322055751896 -0.000005379165 -0.305292984958 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -3.322055751896 -0.000005379165 -0.305292984958 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -1.293991714819 2.654629889958 0.639744628279 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 -1.293991714819 2.654629889958 0.639744628279 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 -1.293991714819 2.654629889958 0.639744628279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -1.293991714819 2.654629889958 0.639744628279 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 1.293989122692 2.654635466816 -0.639735879502 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 C3 Shell 11 SP 3 bf 36 - 39 1.293989122692 2.654635466816 -0.639735879502 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 C3 Shell 12 SP 1 bf 40 - 43 1.293989122692 2.654635466816 -0.639735879502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 1.293989122692 2.654635466816 -0.639735879502 0.8000000000D+00 0.1000000000D+01 Atom S4 Shell 14 S 6 bf 50 - 50 3.322058831485 -0.000006057883 0.305283281710 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 S4 Shell 15 SP 6 bf 51 - 54 3.322058831485 -0.000006057883 0.305283281710 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 S4 Shell 16 SP 3 bf 55 - 58 3.322058831485 -0.000006057883 0.305283281710 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 S4 Shell 17 SP 1 bf 59 - 62 3.322058831485 -0.000006057883 0.305283281710 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S4 Shell 18 D 1 bf 63 - 68 3.322058831485 -0.000006057883 0.305283281710 0.6500000000D+00 0.1000000000D+01 Atom C5 Shell 19 S 6 bf 69 - 69 1.293975709403 -2.654628862546 -0.639771168517 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 C5 Shell 20 SP 3 bf 70 - 73 1.293975709403 -2.654628862546 -0.639771168517 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 C5 Shell 21 SP 1 bf 74 - 77 1.293975709403 -2.654628862546 -0.639771168517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 22 D 1 bf 78 - 83 1.293975709403 -2.654628862546 -0.639771168517 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 23 S 6 bf 84 - 84 -1.293977191052 -2.654627237795 0.639780626195 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 24 SP 3 bf 85 - 88 -1.293977191052 -2.654627237795 0.639780626195 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 25 SP 1 bf 89 - 92 -1.293977191052 -2.654627237795 0.639780626195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 26 D 1 bf 93 - 98 -1.293977191052 -2.654627237795 0.639780626195 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 27 S 3 bf 99 - 99 -1.087360035115 2.668621202559 2.698745964817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 28 S 1 bf 100 - 100 -1.087360035115 2.668621202559 2.698745964817 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 101 - 101 -2.353044958679 4.347571975256 0.090055158469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 102 - 102 -2.353044958679 4.347571975256 0.090055158469 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 103 - 103 2.353038611197 4.347575665287 -0.090035978427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 104 - 104 2.353038611197 4.347575665287 -0.090035978427 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 105 - 105 1.087357412819 2.668636379708 -2.698737212491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 106 - 106 1.087357412819 2.668636379708 -2.698737212491 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 107 - 107 2.353031424109 -4.347594652713 -0.090171332685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 108 - 108 2.353031424109 -4.347594652713 -0.090171332685 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 109 - 109 1.087286374481 -2.668551508845 -2.698768171356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 110 - 110 1.087286374481 -2.668551508845 -2.698768171356 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 111 - 111 -2.353038514474 -4.347589977172 0.090179974434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 112 - 112 -2.353038514474 -4.347589977172 0.090179974434 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 113 - 113 -1.087295145102 -2.668541629909 2.698777610486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 114 - 114 -1.087295145102 -2.668541629909 2.698777610486 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -953.623723509 A.U. after 13 cycles Convg = 0.1645D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 237 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.87088 0.87199 Alpha virt. eigenvalues -- 0.90825 0.91057 0.92198 0.94134 0.96271 Alpha virt. eigenvalues -- 0.97771 0.99804 1.00206 1.02092 1.02834 Alpha virt. eigenvalues -- 1.05008 1.11682 1.25179 1.27313 1.40230 Alpha virt. eigenvalues -- 1.54579 1.56991 1.57097 1.63687 1.69255 Alpha virt. eigenvalues -- 1.89282 1.90872 1.95025 1.97507 1.98078 Alpha virt. eigenvalues -- 2.04251 2.14354 2.20894 2.25659 2.26480 Alpha virt. eigenvalues -- 2.29453 2.30252 2.31169 2.31453 2.57153 Alpha virt. eigenvalues -- 2.60802 3.88773 3.94476 4.16373 4.17190 Alpha virt. eigenvalues -- 4.34563 4.43580 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.87181 -88.87181 -10.22279 -10.22279 -10.22258 1 1 S 1S 0.69909 0.70958 0.00000 0.00000 0.00000 2 2S 0.01043 0.01058 0.00000 -0.00009 0.00000 3 2PX 0.00006 0.00006 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00002 0.00000 -0.00006 5 2PZ 0.00003 0.00002 0.00000 0.00000 0.00000 6 3S -0.01699 -0.01724 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0.00643 34 4YZ 0.00384 35 3 C 1S 1.99207 36 2S 0.68159 37 2PX 0.67830 38 2PY 0.66207 39 2PZ 0.72528 40 3S 0.66171 41 3PX 0.27903 42 3PY 0.34266 43 3PZ 0.35455 44 4XX -0.00138 45 4YY 0.00207 46 4ZZ 0.00853 47 4XY 0.01127 48 4XZ 0.00643 49 4YZ 0.00384 50 4 S 1S 1.99863 51 2S 1.98843 52 2PX 1.98931 53 2PY 1.98691 54 2PZ 1.99154 55 3S 1.40643 56 3PX 1.00967 57 3PY 0.78980 58 3PZ 1.20136 59 4S 0.48881 60 4PX 0.33965 61 4PY 0.10918 62 4PZ 0.58572 63 5XX -0.00909 64 5YY 0.01089 65 5ZZ -0.02190 66 5XY 0.02947 67 5XZ 0.00632 68 5YZ 0.01013 69 5 C 1S 1.99207 70 2S 0.68159 71 2PX 0.67830 72 2PY 0.66207 73 2PZ 0.72528 74 3S 0.66171 75 3PX 0.27904 76 3PY 0.34266 77 3PZ 0.35455 78 4XX -0.00138 79 4YY 0.00208 80 4ZZ 0.00853 81 4XY 0.01127 82 4XZ 0.00643 83 4YZ 0.00384 84 6 C 1S 1.99207 85 2S 0.68159 86 2PX 0.67830 87 2PY 0.66207 88 2PZ 0.72528 89 3S 0.66171 90 3PX 0.27904 91 3PY 0.34266 92 3PZ 0.35455 93 4XX -0.00138 94 4YY 0.00207 95 4ZZ 0.00853 96 4XY 0.01127 97 4XZ 0.00643 98 4YZ 0.00384 99 7 H 1S 0.52417 100 2S 0.29122 101 8 H 1S 0.52404 102 2S 0.29692 103 9 H 1S 0.52404 104 2S 0.29692 105 10 H 1S 0.52417 106 2S 0.29122 107 11 H 1S 0.52404 108 2S 0.29692 109 12 H 1S 0.52417 110 2S 0.29122 111 13 H 1S 0.52404 112 2S 0.29692 113 14 H 1S 0.52417 114 2S 0.29122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.654611 0.271895 -0.058261 -0.023415 -0.058262 0.271893 2 C 0.271895 5.250013 0.326191 -0.058260 -0.006952 -0.016048 3 C -0.058261 0.326191 5.250013 0.271895 -0.016048 -0.006952 4 S -0.023415 -0.058260 0.271895 15.654610 0.271893 -0.058262 5 C -0.058262 -0.006952 -0.016048 0.271893 5.250014 0.326192 6 C 0.271893 -0.016048 -0.006952 -0.058262 0.326192 5.250014 7 H -0.042181 0.361524 -0.048643 0.004823 -0.001239 -0.004933 8 H -0.041566 0.359508 -0.027758 0.005318 0.000044 0.002685 9 H 0.005318 -0.027758 0.359508 -0.041566 0.002685 0.000044 10 H 0.004823 -0.048643 0.361524 -0.042181 -0.004933 -0.001239 11 H 0.005318 0.000044 0.002685 -0.041564 0.359507 -0.027758 12 H 0.004823 -0.001239 -0.004933 -0.042180 0.361524 -0.048643 13 H -0.041564 0.002685 0.000044 0.005318 -0.027758 0.359508 14 H -0.042180 -0.004933 -0.001239 0.004823 -0.048643 0.361524 7 8 9 10 11 12 1 S -0.042181 -0.041566 0.005318 0.004823 0.005318 0.004823 2 C 0.361524 0.359508 -0.027758 -0.048643 0.000044 -0.001239 3 C -0.048643 -0.027758 0.359508 0.361524 0.002685 -0.004933 4 S 0.004823 0.005318 -0.041566 -0.042181 -0.041564 -0.042180 5 C -0.001239 0.000044 0.002685 -0.004933 0.359507 0.361524 6 C -0.004933 0.002685 0.000044 -0.001239 -0.027758 -0.048643 7 H 0.564325 -0.028165 -0.001173 0.005425 0.000013 0.000189 8 H -0.028165 0.556363 -0.004240 -0.001173 0.000007 0.000013 9 H -0.001173 -0.004240 0.556362 -0.028165 -0.000046 -0.000033 10 H 0.005425 -0.001173 -0.028165 0.564325 -0.000033 0.005460 11 H 0.000013 0.000007 -0.000046 -0.000033 0.556361 -0.028165 12 H 0.000189 0.000013 -0.000033 0.005460 -0.028165 0.564323 13 H -0.000033 -0.000046 0.000007 0.000013 -0.004241 -0.001173 14 H 0.005460 -0.000033 0.000013 0.000189 -0.001173 0.005425 13 14 1 S -0.041564 -0.042180 2 C 0.002685 -0.004933 3 C 0.000044 -0.001239 4 S 0.005318 0.004823 5 C -0.027758 -0.048643 6 C 0.359508 0.361524 7 H -0.000033 0.005460 8 H -0.000046 -0.000033 9 H 0.000007 0.000013 10 H 0.000013 0.000189 11 H -0.004241 -0.001173 12 H -0.001173 0.005425 13 H 0.556361 -0.028165 14 H -0.028165 0.564322 Mulliken atomic charges: 1 1 S 0.088748 2 C -0.408026 3 C -0.408025 4 S 0.088748 5 C -0.408025 6 C -0.408025 7 H 0.184607 8 H 0.179044 9 H 0.179044 10 H 0.184607 11 H 0.179044 12 H 0.184608 13 H 0.179044 14 H 0.184608 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.088748 2 C -0.044375 3 C -0.044374 4 S 0.088748 5 C -0.044373 6 C -0.044373 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.143690 2 C 0.124538 3 C 0.124539 4 S -0.143690 5 C 0.124536 6 C 0.124536 7 H -0.034202 8 H -0.018491 9 H -0.018491 10 H -0.034202 11 H -0.018491 12 H -0.034200 13 H -0.018491 14 H -0.034200 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.143690 2 C 0.071845 3 C 0.071845 4 S -0.143690 5 C 0.071845 6 C 0.071845 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9478 YY= -43.5842 ZZ= -52.7292 XY= 0.0000 XZ= -0.9835 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8607 YY= 8.5029 ZZ= -0.6422 XY= 0.0000 XZ= -0.9835 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0035 YYYY= -393.3845 ZZZZ= -112.8247 XXXY= 0.0000 XXXZ= 8.9201 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.4914 ZZZY= 0.0000 XXYY= -156.8512 XXZZ= -134.6612 YYZZ= -88.2840 XXYZ= 0.0000 YYXZ= 2.1903 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003456325260D+03 KE= 9.493916416419D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.87181 120.97832 2 (A)--O -88.87181 120.97867 3 (A)--O -10.22279 15.88287 4 (A)--O -10.22279 15.88240 5 (A)--O -10.22258 15.88941 6 (A)--O -10.22257 15.88702 7 (A)--O -7.93319 18.49853 8 (A)--O -7.93319 18.49896 9 (A)--O -5.89833 17.50002 10 (A)--O -5.89833 17.50173 11 (A)--O -5.89474 17.51063 12 (A)--O -5.89474 17.50991 13 (A)--O -5.88764 17.52469 14 (A)--O -5.88763 17.52599 15 (A)--O -0.84168 1.55164 16 (A)--O -0.77289 1.41187 17 (A)--O -0.75756 2.00747 18 (A)--O -0.63574 1.41631 19 (A)--O -0.63092 2.07707 20 (A)--O -0.55951 1.55607 21 (A)--O -0.46805 1.03258 22 (A)--O -0.46779 1.12133 23 (A)--O -0.45384 1.11017 24 (A)--O -0.41770 1.14455 25 (A)--O -0.40906 1.17057 26 (A)--O -0.40425 1.50381 27 (A)--O -0.37446 1.23282 28 (A)--O -0.32695 1.57778 29 (A)--O -0.32410 1.83556 30 (A)--O -0.30071 1.71504 31 (A)--O -0.23265 1.84167 32 (A)--O -0.22074 1.82032 33 (A)--V 0.03459 1.62546 34 (A)--V 0.03595 1.59156 35 (A)--V 0.06077 2.00722 36 (A)--V 0.08807 1.00948 37 (A)--V 0.09908 1.88683 38 (A)--V 0.11323 0.87243 39 (A)--V 0.12065 1.07755 40 (A)--V 0.13765 1.07068 41 (A)--V 0.14674 0.99530 42 (A)--V 0.15963 0.99642 43 (A)--V 0.18133 1.20872 44 (A)--V 0.19038 1.01822 45 (A)--V 0.20966 1.55548 46 (A)--V 0.21003 1.49737 47 (A)--V 0.35596 2.02536 48 (A)--V 0.36385 2.14459 49 (A)--V 0.38233 2.22474 50 (A)--V 0.38705 2.03974 51 (A)--V 0.40320 2.07344 52 (A)--V 0.40924 2.39091 53 (A)--V 0.41772 2.27459 54 (A)--V 0.42045 2.45659 55 (A)--V 0.49111 1.76092 56 (A)--V 0.49534 1.78443 57 (A)--V 0.54499 1.88909 58 (A)--V 0.56080 2.23821 59 (A)--V 0.57325 1.99582 60 (A)--V 0.60309 2.06707 61 (A)--V 0.61988 2.16007 62 (A)--V 0.62347 2.05955 63 (A)--V 0.68016 2.46109 64 (A)--V 0.69643 2.67500 65 (A)--V 0.73378 2.12506 66 (A)--V 0.83324 2.23931 67 (A)--V 0.83362 2.49737 68 (A)--V 0.84126 2.47351 69 (A)--V 0.84255 2.56872 70 (A)--V 0.86359 2.60598 71 (A)--V 0.87088 2.64854 72 (A)--V 0.87199 2.43076 73 (A)--V 0.90825 2.35965 74 (A)--V 0.91057 2.61129 75 (A)--V 0.92198 2.62858 76 (A)--V 0.94134 2.48623 77 (A)--V 0.96271 2.44381 78 (A)--V 0.97771 2.37846 79 (A)--V 0.99804 2.42621 80 (A)--V 1.00206 2.78938 81 (A)--V 1.02092 2.69518 82 (A)--V 1.02834 2.83594 83 (A)--V 1.05008 2.24628 84 (A)--V 1.11682 2.44586 85 (A)--V 1.25179 2.41049 86 (A)--V 1.27313 2.35552 87 (A)--V 1.40230 2.43866 88 (A)--V 1.54579 2.75692 89 (A)--V 1.56991 2.77844 90 (A)--V 1.57097 2.80157 91 (A)--V 1.63687 2.91667 92 (A)--V 1.69255 2.85303 93 (A)--V 1.89282 3.40802 94 (A)--V 1.90872 3.39682 95 (A)--V 1.95025 3.33042 96 (A)--V 1.97507 3.31313 97 (A)--V 1.98078 3.23647 98 (A)--V 2.04251 3.48344 99 (A)--V 2.14354 3.78075 100 (A)--V 2.20894 3.73478 101 (A)--V 2.25659 3.79958 102 (A)--V 2.26480 3.65850 103 (A)--V 2.29453 3.68854 104 (A)--V 2.30252 3.72035 105 (A)--V 2.31169 3.69309 106 (A)--V 2.31453 3.71218 107 (A)--V 2.57153 4.23756 108 (A)--V 2.60802 4.25083 109 (A)--V 3.88773 12.04436 110 (A)--V 3.94476 12.76680 111 (A)--V 4.16373 10.27149 112 (A)--V 4.17190 11.05781 113 (A)--V 4.34563 10.36154 114 (A)--V 4.43580 10.48652 Total kinetic energy from orbitals= 9.493916416419D+02 Exact polarizability: 77.077 0.000 82.154 3.165 0.000 55.142 Approx polarizability: 109.316 0.000 126.498 8.264 0.000 86.935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008220 -0.000049741 0.000036817 2 6 -0.000045293 0.000045501 -0.000054525 3 6 0.000047887 -0.000049927 0.000047914 4 16 -0.000007961 0.000048211 -0.000038254 5 6 0.000043420 -0.000043712 0.000054878 6 6 -0.000046927 0.000051110 -0.000046429 7 1 0.000063597 0.000031087 0.000032537 8 1 -0.000057465 0.000017443 0.000017182 9 1 0.000033748 0.000026767 0.000045535 10 1 -0.000077769 -0.000005041 0.000004224 11 1 0.000057385 -0.000018804 -0.000016412 12 1 -0.000063826 -0.000031637 -0.000032926 13 1 -0.000033141 -0.000026097 -0.000046033 14 1 0.000078125 0.000004840 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078125 RMS 0.000042487 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000008( 1) -0.000050( 15) 0.000037( 29) 2 C -0.000045( 2) 0.000046( 16) -0.000055( 30) 3 C 0.000048( 3) -0.000050( 17) 0.000048( 31) 4 S -0.000008( 4) 0.000048( 18) -0.000038( 32) 5 C 0.000043( 5) -0.000044( 19) 0.000055( 33) 6 C -0.000047( 6) 0.000051( 20) -0.000046( 34) 7 H 0.000064( 7) 0.000031( 21) 0.000033( 35) 8 H -0.000057( 8) 0.000017( 22) 0.000017( 36) 9 H 0.000034( 9) 0.000027( 23) 0.000046( 37) 10 H -0.000078( 10) -0.000005( 24) 0.000004( 38) 11 H 0.000057( 11) -0.000019( 25) -0.000016( 39) 12 H -0.000064( 12) -0.000032( 26) -0.000033( 40) 13 H -0.000033( 13) -0.000026( 27) -0.000046( 41) 14 H 0.000078( 14) 0.000005( 28) -0.000005( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000078125 RMS 0.000042487 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 373.7695269740 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) = -953.623861148 A.U. after 9 cycles Convg = 0.3265D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87483 -88.86883 -10.22444 -10.22443 -10.22095 Alpha occ. eigenvalues -- -10.22095 -7.93625 -7.93015 -5.90136 -5.89780 Alpha occ. eigenvalues -- -5.89533 -5.89171 -5.89076 -5.88455 -0.84175 Alpha occ. eigenvalues -- -0.77292 -0.75753 -0.63574 -0.63096 -0.55949 Alpha occ. eigenvalues -- -0.46810 -0.46792 -0.45378 -0.41770 -0.40904 Alpha occ. eigenvalues -- -0.40430 -0.37444 -0.32690 -0.32442 -0.30039 Alpha occ. eigenvalues -- -0.23343 -0.21997 Alpha virt. eigenvalues -- 0.03185 0.03864 0.06054 0.08780 0.09935 Alpha virt. eigenvalues -- 0.11315 0.12049 0.13771 0.14691 0.15956 Alpha virt. eigenvalues -- 0.18143 0.19050 0.20965 0.21003 0.35346 Alpha virt. eigenvalues -- 0.36617 0.38179 0.38654 0.40277 0.40974 Alpha virt. eigenvalues -- 0.41821 0.42102 0.49111 0.49531 0.54497 Alpha virt. eigenvalues -- 0.56080 0.57326 0.60298 0.61998 0.62348 Alpha virt. eigenvalues -- 0.68017 0.69644 0.73375 0.83273 0.83404 Alpha virt. eigenvalues -- 0.84108 0.84245 0.86365 0.87080 0.87215 Alpha virt. eigenvalues -- 0.90809 0.91077 0.92196 0.94126 0.96269 Alpha virt. eigenvalues -- 0.97784 0.99780 1.00207 1.02098 1.02857 Alpha virt. eigenvalues -- 1.05010 1.11683 1.25178 1.27312 1.40231 Alpha virt. eigenvalues -- 1.54577 1.56991 1.57096 1.63686 1.69255 Alpha virt. eigenvalues -- 1.89281 1.90871 1.95023 1.97507 1.98077 Alpha virt. eigenvalues -- 2.04250 2.14352 2.20894 2.25655 2.26477 Alpha virt. eigenvalues -- 2.29445 2.30251 2.31177 2.31459 2.57152 Alpha virt. eigenvalues -- 2.60801 3.88757 3.94488 4.16372 4.17188 Alpha virt. eigenvalues -- 4.34564 4.43581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.634913 0.271765 -0.058088 -0.023418 -0.058089 0.271763 2 C 0.271765 5.248995 0.326053 -0.058448 -0.006950 -0.015233 3 C -0.058088 0.326053 5.251588 0.271869 -0.016836 -0.006950 4 S -0.023418 -0.058448 0.271869 15.674699 0.271867 -0.058450 5 C -0.058089 -0.006950 -0.016836 0.271867 5.251590 0.326054 6 C 0.271763 -0.015233 -0.006950 -0.058450 0.326054 5.248997 7 H -0.041411 0.361538 -0.049637 0.004489 -0.001228 -0.005090 8 H -0.040922 0.361558 -0.027864 0.005282 0.000038 0.002681 9 H 0.005356 -0.027632 0.357325 -0.042234 0.002690 0.000051 10 H 0.005166 -0.047655 0.361475 -0.042950 -0.004779 -0.001250 11 H 0.005356 0.000051 0.002690 -0.042232 0.357324 -0.027632 12 H 0.005166 -0.001250 -0.004779 -0.042949 0.361474 -0.047655 13 H -0.040921 0.002681 0.000038 0.005282 -0.027863 0.361558 14 H -0.041410 -0.005090 -0.001228 0.004489 -0.049636 0.361538 7 8 9 10 11 12 1 S -0.041411 -0.040922 0.005356 0.005166 0.005356 0.005166 2 C 0.361538 0.361558 -0.027632 -0.047655 0.000051 -0.001250 3 C -0.049637 -0.027864 0.357325 0.361475 0.002690 -0.004779 4 S 0.004489 0.005282 -0.042234 -0.042950 -0.042232 -0.042949 5 C -0.001228 0.000038 0.002690 -0.004779 0.357324 0.361474 6 C -0.005090 0.002681 0.000051 -0.001250 -0.027632 -0.047655 7 H 0.564907 -0.027969 -0.001062 0.005426 0.000016 0.000189 8 H -0.027969 0.548811 -0.004239 -0.001281 0.000007 0.000011 9 H -0.001062 -0.004239 0.564055 -0.028359 -0.000046 -0.000029 10 H 0.005426 -0.001281 -0.028359 0.563756 -0.000029 0.005415 11 H 0.000016 0.000007 -0.000046 -0.000029 0.564053 -0.028359 12 H 0.000189 0.000011 -0.000029 0.005415 -0.028359 0.563754 13 H -0.000036 -0.000046 0.000007 0.000011 -0.004240 -0.001281 14 H 0.005507 -0.000036 0.000016 0.000189 -0.001061 0.005426 13 14 1 S -0.040921 -0.041410 2 C 0.002681 -0.005090 3 C 0.000038 -0.001228 4 S 0.005282 0.004489 5 C -0.027863 -0.049636 6 C 0.361558 0.361538 7 H -0.000036 0.005507 8 H -0.000046 -0.000036 9 H 0.000007 0.000016 10 H 0.000011 0.000189 11 H -0.004240 -0.001061 12 H -0.001281 0.005426 13 H 0.548809 -0.027969 14 H -0.027969 0.564904 Mulliken atomic charges: 1 1 S 0.104774 2 C -0.410382 3 C -0.405656 4 S 0.072703 5 C -0.405657 6 C -0.410382 7 H 0.184360 8 H 0.183970 9 H 0.174103 10 H 0.184866 11 H 0.174103 12 H 0.184867 13 H 0.183970 14 H 0.184361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.104774 2 C -0.042051 3 C -0.046688 4 S 0.072703 5 C -0.046687 6 C -0.042050 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.128046 2 C 0.118675 3 C 0.130484 4 S -0.159523 5 C 0.130481 6 C 0.118673 7 H -0.034211 8 H -0.012987 9 H -0.024019 10 H -0.034157 11 H -0.024019 12 H -0.034155 13 H -0.012987 14 H -0.034209 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.128046 2 C 0.071477 3 C 0.072308 4 S -0.159523 5 C 0.072308 6 C 0.071477 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3703 Y= 0.0000 Z= -0.0152 Tot= 0.3706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9496 YY= -43.5851 ZZ= -52.7295 XY= 0.0000 XZ= -0.9838 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8615 YY= 8.5030 ZZ= -0.6414 XY= 0.0000 XZ= -0.9838 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5100 YYY= -0.0002 ZZZ= -0.0284 XYY= -0.7554 XXY= 0.0000 XXZ= -0.0582 XZZ= -0.3042 YZZ= 0.0001 YYZ= -0.0389 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0297 YYYY= -393.3948 ZZZZ= -112.8258 XXXY= 0.0000 XXXZ= 8.9176 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.4920 ZZZY= 0.0000 XXYY= -156.8575 XXZZ= -134.6639 YYZZ= -88.2847 XXYZ= 0.0000 YYXZ= 2.1895 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003455766968D+03 KE= 9.493915635362D+02 Exact polarizability: 77.089 0.000 82.158 3.164 0.000 55.140 Approx polarizability: 109.339 0.000 126.510 8.262 0.000 86.938 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000264509 -0.000001240 -0.000184981 2 6 -0.000296207 -0.000565892 0.000051209 3 6 -0.000147102 0.000560393 0.000088955 4 16 0.000219795 -0.000000801 -0.000260832 5 6 -0.000148928 -0.000559249 0.000089074 6 6 -0.000295071 0.000568094 0.000050427 7 1 0.000069800 0.000151113 -0.000018934 8 1 0.000038979 -0.000063739 0.000034436 9 1 0.000131664 0.000150088 -0.000014802 10 1 -0.000039107 -0.000104534 0.000082181 11 1 0.000132232 -0.000150180 -0.000013536 12 1 -0.000039216 0.000104137 0.000082547 13 1 0.000038597 0.000063503 0.000033402 14 1 0.000070055 -0.000151693 -0.000019145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568094 RMS 0.000213720 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 373.7695269740 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) = -953.623861135 A.U. after 9 cycles Convg = 0.3263D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87483 -88.86883 -10.22444 -10.22443 -10.22095 Alpha occ. eigenvalues -- -10.22095 -7.93625 -7.93015 -5.90136 -5.89780 Alpha occ. eigenvalues -- -5.89533 -5.89171 -5.89076 -5.88455 -0.84175 Alpha occ. eigenvalues -- -0.77292 -0.75753 -0.63574 -0.63096 -0.55949 Alpha occ. eigenvalues -- -0.46810 -0.46792 -0.45378 -0.41770 -0.40904 Alpha occ. eigenvalues -- -0.40430 -0.37444 -0.32690 -0.32442 -0.30039 Alpha occ. eigenvalues -- -0.23343 -0.21997 Alpha virt. eigenvalues -- 0.03185 0.03864 0.06054 0.08780 0.09935 Alpha virt. eigenvalues -- 0.11315 0.12049 0.13771 0.14691 0.15956 Alpha virt. eigenvalues -- 0.18143 0.19050 0.20965 0.21003 0.35346 Alpha virt. eigenvalues -- 0.36617 0.38179 0.38654 0.40277 0.40974 Alpha virt. eigenvalues -- 0.41821 0.42102 0.49111 0.49531 0.54497 Alpha virt. eigenvalues -- 0.56080 0.57326 0.60298 0.61998 0.62348 Alpha virt. eigenvalues -- 0.68017 0.69644 0.73375 0.83273 0.83404 Alpha virt. eigenvalues -- 0.84108 0.84245 0.86365 0.87080 0.87215 Alpha virt. eigenvalues -- 0.90809 0.91077 0.92196 0.94126 0.96269 Alpha virt. eigenvalues -- 0.97784 0.99780 1.00207 1.02098 1.02857 Alpha virt. eigenvalues -- 1.05010 1.11683 1.25178 1.27312 1.40231 Alpha virt. eigenvalues -- 1.54577 1.56991 1.57096 1.63686 1.69255 Alpha virt. eigenvalues -- 1.89281 1.90871 1.95023 1.97507 1.98077 Alpha virt. eigenvalues -- 2.04250 2.14352 2.20894 2.25655 2.26477 Alpha virt. eigenvalues -- 2.29445 2.30251 2.31177 2.31459 2.57152 Alpha virt. eigenvalues -- 2.60801 3.88757 3.94488 4.16372 4.17188 Alpha virt. eigenvalues -- 4.34564 4.43581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.674700 0.271869 -0.058449 -0.023418 -0.058450 0.271867 2 C 0.271869 5.251588 0.326053 -0.058087 -0.006950 -0.016837 3 C -0.058449 0.326053 5.248995 0.271765 -0.015233 -0.006950 4 S -0.023418 -0.058087 0.271765 15.634912 0.271763 -0.058088 5 C -0.058450 -0.006950 -0.015233 0.271763 5.248997 0.326054 6 C 0.271867 -0.016837 -0.006950 -0.058088 0.326054 5.251590 7 H -0.042949 0.361474 -0.047655 0.005166 -0.001250 -0.004779 8 H -0.042234 0.357325 -0.027632 0.005356 0.000051 0.002690 9 H 0.005282 -0.027863 0.361558 -0.040922 0.002681 0.000038 10 H 0.004489 -0.049637 0.361538 -0.041411 -0.005090 -0.001228 11 H 0.005282 0.000038 0.002681 -0.040920 0.361558 -0.027863 12 H 0.004489 -0.001228 -0.005090 -0.041410 0.361538 -0.049637 13 H -0.042233 0.002690 0.000051 0.005356 -0.027632 0.357325 14 H -0.042948 -0.004779 -0.001250 0.005166 -0.047654 0.361474 7 8 9 10 11 12 1 S -0.042949 -0.042234 0.005282 0.004489 0.005282 0.004489 2 C 0.361474 0.357325 -0.027863 -0.049637 0.000038 -0.001228 3 C -0.047655 -0.027632 0.361558 0.361538 0.002681 -0.005090 4 S 0.005166 0.005356 -0.040922 -0.041411 -0.040920 -0.041410 5 C -0.001250 0.000051 0.002681 -0.005090 0.361558 0.361538 6 C -0.004779 0.002690 0.000038 -0.001228 -0.027863 -0.049637 7 H 0.563756 -0.028359 -0.001281 0.005426 0.000011 0.000189 8 H -0.028359 0.564055 -0.004239 -0.001062 0.000007 0.000016 9 H -0.001281 -0.004239 0.548811 -0.027969 -0.000046 -0.000036 10 H 0.005426 -0.001062 -0.027969 0.564907 -0.000036 0.005507 11 H 0.000011 0.000007 -0.000046 -0.000036 0.548809 -0.027969 12 H 0.000189 0.000016 -0.000036 0.005507 -0.027969 0.564905 13 H -0.000029 -0.000046 0.000007 0.000016 -0.004240 -0.001061 14 H 0.005415 -0.000029 0.000011 0.000189 -0.001281 0.005426 13 14 1 S -0.042233 -0.042948 2 C 0.002690 -0.004779 3 C 0.000051 -0.001250 4 S 0.005356 0.005166 5 C -0.027632 -0.047654 6 C 0.357325 0.361474 7 H -0.000029 0.005415 8 H -0.000046 -0.000029 9 H 0.000007 0.000011 10 H 0.000016 0.000189 11 H -0.004240 -0.001281 12 H -0.001061 0.005426 13 H 0.564053 -0.028359 14 H -0.028359 0.563753 Mulliken atomic charges: 1 1 S 0.072703 2 C -0.405657 3 C -0.410382 4 S 0.104774 5 C -0.410382 6 C -0.405657 7 H 0.184866 8 H 0.174103 9 H 0.183970 10 H 0.184360 11 H 0.183970 12 H 0.184361 13 H 0.174103 14 H 0.184867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.072703 2 C -0.046689 3 C -0.042051 4 S 0.104774 5 C -0.042050 6 C -0.046687 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.159524 2 C 0.130484 3 C 0.118676 4 S -0.128046 5 C 0.118673 6 C 0.130482 7 H -0.034157 8 H -0.024019 9 H -0.012987 10 H -0.034212 11 H -0.012987 12 H -0.034210 13 H -0.024019 14 H -0.034155 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.159524 2 C 0.072308 3 C 0.071477 4 S -0.128046 5 C 0.071476 6 C 0.072308 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3702 Y= 0.0000 Z= 0.0152 Tot= 0.3706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9496 YY= -43.5851 ZZ= -52.7295 XY= 0.0000 XZ= -0.9838 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8615 YY= 8.5030 ZZ= -0.6414 XY= 0.0000 XZ= -0.9838 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5100 YYY= -0.0002 ZZZ= 0.0285 XYY= 0.7554 XXY= 0.0000 XXZ= 0.0582 XZZ= 0.3041 YZZ= 0.0001 YYZ= 0.0389 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0297 YYYY= -393.3948 ZZZZ= -112.8258 XXXY= 0.0000 XXXZ= 8.9176 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -6.4920 ZZZY= 0.0000 XXYY= -156.8575 XXZZ= -134.6639 YYZZ= -88.2847 XXYZ= 0.0000 YYXZ= 2.1895 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003455766857D+03 KE= 9.493915635663D+02 Exact polarizability: 77.089 0.000 82.158 3.164 0.000 55.140 Approx polarizability: 109.339 0.000 126.510 8.262 0.000 86.938 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000219825 -0.000001243 0.000261383 2 6 0.000147053 0.000561081 -0.000089186 3 6 0.000296155 -0.000566581 -0.000051442 4 16 -0.000264529 -0.000000798 0.000185538 5 6 0.000294338 0.000567704 -0.000051312 6 6 0.000148197 -0.000558859 -0.000089958 7 1 0.000039039 -0.000104678 -0.000082109 8 1 -0.000131354 0.000150050 0.000014819 9 1 -0.000038668 -0.000063701 -0.000034421 10 1 -0.000069870 0.000151258 0.000019006 11 1 -0.000038106 0.000063613 -0.000033138 12 1 -0.000069981 -0.000151650 0.000019354 13 1 -0.000131741 -0.000150289 0.000013801 14 1 0.000039292 0.000104092 -0.000082336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567704 RMS 0.000213751 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 373.7695269740 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) = -953.623870184 A.U. after 9 cycles Convg = 0.2298D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87183 -88.87182 -10.22516 -10.22494 -10.22044 Alpha occ. eigenvalues -- -10.22023 -7.93320 -7.93320 -5.89835 -5.89834 Alpha occ. eigenvalues -- -5.89476 -5.89475 -5.88765 -5.88765 -0.84175 Alpha occ. eigenvalues -- -0.77286 -0.75759 -0.63579 -0.63092 -0.55949 Alpha occ. eigenvalues -- -0.46834 -0.46794 -0.45358 -0.41758 -0.40945 Alpha occ. eigenvalues -- -0.40401 -0.37435 -0.32715 -0.32389 -0.30070 Alpha occ. eigenvalues -- -0.23266 -0.22075 Alpha virt. eigenvalues -- 0.03456 0.03590 0.06077 0.08736 0.09906 Alpha virt. eigenvalues -- 0.11301 0.12131 0.13707 0.14654 0.15993 Alpha virt. eigenvalues -- 0.18168 0.19062 0.20821 0.21161 0.35593 Alpha virt. eigenvalues -- 0.36376 0.38236 0.38709 0.40319 0.40926 Alpha virt. eigenvalues -- 0.41771 0.42045 0.49086 0.49554 0.54497 Alpha virt. eigenvalues -- 0.56062 0.57319 0.60323 0.61875 0.62468 Alpha virt. eigenvalues -- 0.68000 0.69658 0.73378 0.83287 0.83325 Alpha virt. eigenvalues -- 0.84112 0.84323 0.86271 0.87097 0.87266 Alpha virt. eigenvalues -- 0.90816 0.91020 0.92248 0.94132 0.96279 Alpha virt. eigenvalues -- 0.97767 0.99807 1.00214 1.02077 1.02853 Alpha virt. eigenvalues -- 1.05005 1.11685 1.25170 1.27322 1.40228 Alpha virt. eigenvalues -- 1.54561 1.56983 1.57114 1.63693 1.69256 Alpha virt. eigenvalues -- 1.89249 1.90904 1.95020 1.97425 1.98158 Alpha virt. eigenvalues -- 2.04255 2.14349 2.20885 2.25663 2.26479 Alpha virt. eigenvalues -- 2.29410 2.30302 2.31028 2.31593 2.57136 Alpha virt. eigenvalues -- 2.60817 3.88771 3.94474 4.16325 4.17238 Alpha virt. eigenvalues -- 4.34556 4.43586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.654718 0.271936 -0.058469 -0.023420 -0.058067 0.271747 2 C 0.271936 5.254179 0.324818 -0.058468 -0.006954 -0.016049 3 C -0.058469 0.324818 5.254179 0.271936 -0.016048 -0.006954 4 S -0.023420 -0.058468 0.271936 15.654717 0.271747 -0.058066 5 C -0.058067 -0.006954 -0.016048 0.271747 5.246275 0.327498 6 C 0.271747 -0.016049 -0.006954 -0.058066 0.327498 5.246275 7 H -0.042236 0.360811 -0.049181 0.004989 -0.001243 -0.004842 8 H -0.042064 0.357262 -0.028250 0.005359 0.000038 0.002714 9 H 0.005359 -0.028249 0.357262 -0.042064 0.002714 0.000038 10 H 0.004989 -0.049180 0.360811 -0.042236 -0.004842 -0.001243 11 H 0.005276 0.000050 0.002654 -0.041071 0.361521 -0.027266 12 H 0.004661 -0.001235 -0.005022 -0.042132 0.362199 -0.048117 13 H -0.041071 0.002654 0.000050 0.005276 -0.027266 0.361521 14 H -0.042132 -0.005022 -0.001235 0.004661 -0.048117 0.362199 7 8 9 10 11 12 1 S -0.042236 -0.042064 0.005359 0.004989 0.005276 0.004661 2 C 0.360811 0.357262 -0.028249 -0.049180 0.000050 -0.001235 3 C -0.049181 -0.028250 0.357262 0.360811 0.002654 -0.005022 4 S 0.004989 0.005359 -0.042064 -0.042236 -0.041071 -0.042132 5 C -0.001243 0.000038 0.002714 -0.004842 0.361521 0.362199 6 C -0.004842 0.002714 0.000038 -0.001243 -0.027266 -0.048117 7 H 0.568345 -0.029109 -0.001124 0.005518 0.000013 0.000189 8 H -0.029109 0.569436 -0.004305 -0.001124 0.000007 0.000014 9 H -0.001124 -0.004305 0.569436 -0.029109 -0.000046 -0.000034 10 H 0.005518 -0.001124 -0.029109 0.568345 -0.000031 0.005461 11 H 0.000013 0.000007 -0.000046 -0.000031 0.543607 -0.027233 12 H 0.000189 0.000014 -0.000034 0.005461 -0.027233 0.560351 13 H -0.000031 -0.000046 0.000007 0.000013 -0.004177 -0.001218 14 H 0.005461 -0.000034 0.000014 0.000189 -0.001218 0.005334 13 14 1 S -0.041071 -0.042132 2 C 0.002654 -0.005022 3 C 0.000050 -0.001235 4 S 0.005276 0.004661 5 C -0.027266 -0.048117 6 C 0.361521 0.362199 7 H -0.000031 0.005461 8 H -0.000046 -0.000034 9 H 0.000007 0.000014 10 H 0.000013 0.000189 11 H -0.004177 -0.001218 12 H -0.001218 0.005334 13 H 0.543607 -0.027232 14 H -0.027232 0.560350 Mulliken atomic charges: 1 1 S 0.088772 2 C -0.406552 3 C -0.406552 4 S 0.088772 5 C -0.409457 6 C -0.409457 7 H 0.182440 8 H 0.170102 9 H 0.170102 10 H 0.182440 11 H 0.187913 12 H 0.186783 13 H 0.187913 14 H 0.186783 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.088772 2 C -0.054011 3 C -0.054010 4 S 0.088772 5 C -0.034761 6 C -0.034761 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.143724 2 C 0.125603 3 C 0.125603 4 S -0.143723 5 C 0.123565 6 C 0.123565 7 H -0.036789 8 H -0.027295 9 H -0.027295 10 H -0.036789 11 H -0.009761 12 H -0.031600 13 H -0.009761 14 H -0.031600 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.143724 2 C 0.061519 3 C 0.061520 4 S -0.143723 5 C 0.082204 6 C 0.082205 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3946 Z= 0.0000 Tot= 0.3946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9481 YY= -43.5871 ZZ= -52.7294 XY= 0.0000 XZ= -0.9837 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8599 YY= 8.5011 ZZ= -0.6412 XY= 0.0000 XZ= -0.9837 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.3804 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9341 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.3148 YYZ= 0.0000 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0050 YYYY= -393.4199 ZZZZ= -112.8256 XXXY= 0.0000 XXXZ= 8.9191 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.4916 ZZZY= 0.0000 XXYY= -156.8615 XXZZ= -134.6614 YYZZ= -88.2862 XXYZ= 0.0000 YYXZ= 2.1894 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003455876859D+03 KE= 9.493916129310D+02 Exact polarizability: 77.084 0.000 82.158 3.166 0.000 55.140 Approx polarizability: 109.327 0.000 126.512 8.265 0.000 86.937 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040503 0.000313412 0.000039290 2 6 -0.000283589 -0.000313736 -0.000181624 3 6 0.000283541 -0.000314429 0.000181393 4 16 -0.000040530 0.000313852 -0.000038737 5 6 -0.000140513 -0.000300781 -0.000142365 6 6 0.000139780 -0.000300391 0.000141479 7 1 0.000221781 0.000012520 0.000041590 8 1 -0.000177830 0.000219423 -0.000014500 9 1 0.000178140 0.000219460 0.000014517 10 1 -0.000221850 0.000012666 -0.000041519 11 1 -0.000085849 0.000108466 -0.000061620 12 1 0.000114888 -0.000039386 0.000140357 13 1 0.000086342 0.000108356 0.000061885 14 1 -0.000114811 -0.000039431 -0.000140145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314429 RMS 0.000173506 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 373.7695269740 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) = -953.623870212 A.U. after 9 cycles Convg = 0.2296D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87183 -88.87182 -10.22516 -10.22494 -10.22044 Alpha occ. eigenvalues -- -10.22023 -7.93320 -7.93320 -5.89835 -5.89834 Alpha occ. eigenvalues -- -5.89476 -5.89475 -5.88765 -5.88765 -0.84175 Alpha occ. eigenvalues -- -0.77286 -0.75759 -0.63579 -0.63092 -0.55949 Alpha occ. eigenvalues -- -0.46834 -0.46794 -0.45358 -0.41758 -0.40945 Alpha occ. eigenvalues -- -0.40401 -0.37435 -0.32715 -0.32389 -0.30070 Alpha occ. eigenvalues -- -0.23266 -0.22075 Alpha virt. eigenvalues -- 0.03456 0.03590 0.06077 0.08737 0.09906 Alpha virt. eigenvalues -- 0.11301 0.12131 0.13707 0.14654 0.15993 Alpha virt. eigenvalues -- 0.18168 0.19062 0.20820 0.21161 0.35593 Alpha virt. eigenvalues -- 0.36376 0.38236 0.38709 0.40319 0.40926 Alpha virt. eigenvalues -- 0.41771 0.42045 0.49086 0.49554 0.54497 Alpha virt. eigenvalues -- 0.56062 0.57319 0.60323 0.61875 0.62467 Alpha virt. eigenvalues -- 0.68000 0.69658 0.73378 0.83288 0.83325 Alpha virt. eigenvalues -- 0.84112 0.84323 0.86272 0.87097 0.87266 Alpha virt. eigenvalues -- 0.90816 0.91020 0.92248 0.94132 0.96279 Alpha virt. eigenvalues -- 0.97767 0.99807 1.00214 1.02077 1.02853 Alpha virt. eigenvalues -- 1.05005 1.11686 1.25170 1.27322 1.40228 Alpha virt. eigenvalues -- 1.54561 1.56983 1.57114 1.63693 1.69256 Alpha virt. eigenvalues -- 1.89249 1.90904 1.95020 1.97425 1.98158 Alpha virt. eigenvalues -- 2.04255 2.14349 2.20885 2.25663 2.26479 Alpha virt. eigenvalues -- 2.29411 2.30301 2.31027 2.31594 2.57136 Alpha virt. eigenvalues -- 2.60817 3.88771 3.94474 4.16324 4.17238 Alpha virt. eigenvalues -- 4.34556 4.43586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.654718 0.271748 -0.058065 -0.023420 -0.058470 0.271935 2 C 0.271748 5.246274 0.327497 -0.058065 -0.006954 -0.016049 3 C -0.058065 0.327497 5.246274 0.271748 -0.016048 -0.006954 4 S -0.023420 -0.058065 0.271748 15.654717 0.271935 -0.058470 5 C -0.058470 -0.006954 -0.016048 0.271935 5.254180 0.324819 6 C 0.271935 -0.016049 -0.006954 -0.058470 0.324819 5.254180 7 H -0.042133 0.362200 -0.048117 0.004661 -0.001235 -0.005022 8 H -0.041072 0.361522 -0.027266 0.005276 0.000050 0.002654 9 H 0.005276 -0.027266 0.361522 -0.041072 0.002654 0.000050 10 H 0.004661 -0.048117 0.362200 -0.042133 -0.005022 -0.001235 11 H 0.005359 0.000038 0.002714 -0.042062 0.357261 -0.028249 12 H 0.004989 -0.001243 -0.004842 -0.042235 0.360811 -0.049180 13 H -0.042063 0.002714 0.000038 0.005359 -0.028249 0.357262 14 H -0.042235 -0.004842 -0.001243 0.004990 -0.049180 0.360811 7 8 9 10 11 12 1 S -0.042133 -0.041072 0.005276 0.004661 0.005359 0.004989 2 C 0.362200 0.361522 -0.027266 -0.048117 0.000038 -0.001243 3 C -0.048117 -0.027266 0.361522 0.362200 0.002714 -0.004842 4 S 0.004661 0.005276 -0.041072 -0.042133 -0.042062 -0.042235 5 C -0.001235 0.000050 0.002654 -0.005022 0.357261 0.360811 6 C -0.005022 0.002654 0.000050 -0.001235 -0.028249 -0.049180 7 H 0.560352 -0.027232 -0.001219 0.005334 0.000014 0.000189 8 H -0.027232 0.543609 -0.004177 -0.001219 0.000007 0.000013 9 H -0.001219 -0.004177 0.543608 -0.027232 -0.000046 -0.000031 10 H 0.005334 -0.001219 -0.027232 0.560352 -0.000034 0.005461 11 H 0.000014 0.000007 -0.000046 -0.000034 0.569434 -0.029110 12 H 0.000189 0.000013 -0.000031 0.005461 -0.029110 0.568343 13 H -0.000034 -0.000046 0.000007 0.000014 -0.004305 -0.001123 14 H 0.005461 -0.000031 0.000013 0.000189 -0.001123 0.005518 13 14 1 S -0.042063 -0.042235 2 C 0.002714 -0.004842 3 C 0.000038 -0.001243 4 S 0.005359 0.004990 5 C -0.028249 -0.049180 6 C 0.357262 0.360811 7 H -0.000034 0.005461 8 H -0.000046 -0.000031 9 H 0.000007 0.000013 10 H 0.000014 0.000189 11 H -0.004305 -0.001123 12 H -0.001123 0.005518 13 H 0.569434 -0.029109 14 H -0.029109 0.568342 Mulliken atomic charges: 1 1 S 0.088772 2 C -0.409457 3 C -0.409457 4 S 0.088772 5 C -0.406552 6 C -0.406552 7 H 0.186782 8 H 0.187912 9 H 0.187912 10 H 0.186782 11 H 0.170102 12 H 0.182441 13 H 0.170102 14 H 0.182441 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.088772 2 C -0.034762 3 C -0.034762 4 S 0.088772 5 C -0.054010 6 C -0.054010 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.143724 2 C 0.123567 3 C 0.123568 4 S -0.143723 5 C 0.125600 6 C 0.125601 7 H -0.031602 8 H -0.009761 9 H -0.009761 10 H -0.031602 11 H -0.027294 12 H -0.036787 13 H -0.027294 14 H -0.036787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.143724 2 C 0.082204 3 C 0.082205 4 S -0.143723 5 C 0.061519 6 C 0.061520 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3946 Z= 0.0000 Tot= 0.3946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9481 YY= -43.5871 ZZ= -52.7294 XY= 0.0000 XZ= -0.9837 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8599 YY= 8.5011 ZZ= -0.6412 XY= 0.0000 XZ= -0.9837 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3801 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9341 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3150 YYZ= 0.0000 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0050 YYYY= -393.4199 ZZZZ= -112.8256 XXXY= 0.0000 XXXZ= 8.9191 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -6.4916 ZZZY= 0.0000 XXYY= -156.8615 XXZZ= -134.6614 YYZZ= -88.2862 XXYZ= 0.0000 YYXZ= 2.1895 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003455877182D+03 KE= 9.493916128658D+02 Exact polarizability: 77.084 0.000 82.158 3.166 0.000 55.140 Approx polarizability: 109.327 0.000 126.512 8.265 0.000 86.937 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040508 -0.000315894 0.000039295 2 6 0.000138643 0.000302604 0.000142268 3 6 -0.000138696 0.000301920 -0.000142500 4 16 -0.000040531 -0.000315451 -0.000038740 5 6 0.000281714 0.000315556 0.000181506 6 6 -0.000282445 0.000315946 -0.000182390 7 1 -0.000115070 0.000038843 -0.000139938 8 1 0.000086726 -0.000108590 0.000062922 9 1 -0.000086413 -0.000108552 -0.000062907 10 1 0.000115002 0.000038986 0.000140012 11 1 0.000178704 -0.000219555 0.000015781 12 1 -0.000221956 -0.000013052 -0.000041148 13 1 -0.000178216 -0.000219664 -0.000015516 14 1 0.000222030 -0.000013096 0.000041357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315946 RMS 0.000173906 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 373.7695269740 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) = -953.623821956 A.U. after 9 cycles Convg = 0.3794D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87185 -88.87179 -10.22334 -10.22334 -10.22204 Alpha occ. eigenvalues -- -10.22204 -7.93321 -7.93318 -5.89836 -5.89832 Alpha occ. eigenvalues -- -5.89476 -5.89474 -5.88766 -5.88764 -0.84169 Alpha occ. eigenvalues -- -0.77290 -0.75757 -0.63575 -0.63093 -0.55952 Alpha occ. eigenvalues -- -0.46807 -0.46781 -0.45385 -0.41770 -0.40906 Alpha occ. eigenvalues -- -0.40426 -0.37445 -0.32695 -0.32410 -0.30072 Alpha occ. eigenvalues -- -0.23266 -0.22075 Alpha virt. eigenvalues -- 0.03457 0.03595 0.06074 0.08799 0.09906 Alpha virt. eigenvalues -- 0.11307 0.12060 0.13754 0.14711 0.15945 Alpha virt. eigenvalues -- 0.18106 0.19086 0.20966 0.21002 0.35585 Alpha virt. eigenvalues -- 0.36384 0.38232 0.38709 0.40318 0.40924 Alpha virt. eigenvalues -- 0.41775 0.42049 0.49112 0.49533 0.54498 Alpha virt. eigenvalues -- 0.56079 0.57324 0.60306 0.61990 0.62346 Alpha virt. eigenvalues -- 0.68016 0.69643 0.73378 0.83310 0.83373 Alpha virt. eigenvalues -- 0.84123 0.84241 0.86370 0.87030 0.87251 Alpha virt. eigenvalues -- 0.90823 0.91063 0.92196 0.94138 0.96270 Alpha virt. eigenvalues -- 0.97771 0.99803 1.00206 1.02093 1.02834 Alpha virt. eigenvalues -- 1.05010 1.11682 1.25179 1.27313 1.40230 Alpha virt. eigenvalues -- 1.54578 1.56990 1.57096 1.63686 1.69255 Alpha virt. eigenvalues -- 1.89282 1.90872 1.95024 1.97506 1.98077 Alpha virt. eigenvalues -- 2.04250 2.14353 2.20893 2.25658 2.26479 Alpha virt. eigenvalues -- 2.29451 2.30251 2.31170 2.31453 2.57152 Alpha virt. eigenvalues -- 2.60801 3.88772 3.94475 4.16373 4.17189 Alpha virt. eigenvalues -- 4.34562 4.43580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.648666 0.272100 -0.057153 -0.023417 -0.057154 0.272099 2 C 0.272100 5.251917 0.326178 -0.059374 -0.006951 -0.015868 3 C -0.057153 0.326178 5.248357 0.271617 -0.016209 -0.006951 4 S -0.023417 -0.059374 0.271617 15.660708 0.271615 -0.059376 5 C -0.057154 -0.006951 -0.016209 0.271615 5.248358 0.326180 6 C 0.272099 -0.015868 -0.006951 -0.059376 0.326180 5.251919 7 H -0.043142 0.359490 -0.049456 0.005086 -0.001260 -0.005040 8 H -0.041426 0.359975 -0.027442 0.005369 0.000036 0.002692 9 H 0.005266 -0.028075 0.359042 -0.041706 0.002678 0.000053 10 H 0.004572 -0.047839 0.363357 -0.041235 -0.004830 -0.001219 11 H 0.005266 0.000053 0.002678 -0.041705 0.359041 -0.028075 12 H 0.004572 -0.001219 -0.004830 -0.041234 0.363357 -0.047839 13 H -0.041424 0.002692 0.000036 0.005369 -0.027441 0.359975 14 H -0.043141 -0.005040 -0.001260 0.005086 -0.049456 0.359489 7 8 9 10 11 12 1 S -0.043142 -0.041426 0.005266 0.004572 0.005266 0.004572 2 C 0.359490 0.359975 -0.028075 -0.047839 0.000053 -0.001219 3 C -0.049456 -0.027442 0.359042 0.363357 0.002678 -0.004830 4 S 0.005086 0.005369 -0.041706 -0.041235 -0.041705 -0.041234 5 C -0.001260 0.000036 0.002678 -0.004830 0.359041 0.363357 6 C -0.005040 0.002692 0.000053 -0.001219 -0.028075 -0.047839 7 H 0.576936 -0.028847 -0.001146 0.005424 0.000014 0.000189 8 H -0.028847 0.554321 -0.004241 -0.001200 0.000007 0.000013 9 H -0.001146 -0.004241 0.558397 -0.027487 -0.000046 -0.000030 10 H 0.005424 -0.001200 -0.027487 0.551999 -0.000030 0.005274 11 H 0.000014 0.000007 -0.000046 -0.000030 0.558395 -0.027488 12 H 0.000189 0.000013 -0.000030 0.005274 -0.027488 0.551998 13 H -0.000035 -0.000045 0.000007 0.000013 -0.004241 -0.001199 14 H 0.005653 -0.000035 0.000014 0.000189 -0.001145 0.005424 13 14 1 S -0.041424 -0.043141 2 C 0.002692 -0.005040 3 C 0.000036 -0.001260 4 S 0.005369 0.005086 5 C -0.027441 -0.049456 6 C 0.359975 0.359489 7 H -0.000035 0.005653 8 H -0.000045 -0.000035 9 H 0.000007 0.000014 10 H 0.000013 0.000189 11 H -0.004241 -0.001145 12 H -0.001199 0.005424 13 H 0.554320 -0.028847 14 H -0.028847 0.576934 Mulliken atomic charges: 1 1 S 0.094314 2 C -0.408039 3 C -0.407963 4 S 0.083198 5 C -0.407963 6 C -0.408039 7 H 0.176133 8 H 0.180822 9 H 0.177277 10 H 0.193012 11 H 0.177278 12 H 0.193013 13 H 0.180822 14 H 0.176135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.094314 2 C -0.051084 3 C -0.037673 4 S 0.083198 5 C -0.037672 6 C -0.051083 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.139452 2 C 0.126113 3 C 0.123010 4 S -0.147973 5 C 0.123007 6 C 0.126111 7 H -0.041316 8 H -0.017557 9 H -0.019396 10 H -0.027141 11 H -0.019396 12 H -0.027139 13 H -0.017557 14 H -0.041314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.139452 2 C 0.067240 3 C 0.076473 4 S -0.147973 5 C 0.076472 6 C 0.067240 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0152 Y= 0.0000 Z= -0.2648 Tot= 0.2653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9475 YY= -43.5842 ZZ= -52.7311 XY= 0.0000 XZ= -0.9833 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8599 YY= 8.5034 ZZ= -0.6435 XY= 0.0000 XZ= -0.9833 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2280 YYY= -0.0002 ZZZ= -0.8116 XYY= -0.0260 XXY= 0.0000 XXZ= -0.4843 XZZ= 0.0703 YZZ= 0.0001 YYZ= -0.5020 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0029 YYYY= -393.3841 ZZZZ= -112.8364 XXXY= 0.0000 XXXZ= 8.9205 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.4896 ZZZY= 0.0000 XXYY= -156.8509 XXZZ= -134.6629 YYZZ= -88.2882 XXYZ= 0.0000 YYXZ= 2.1910 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003455914868D+03 KE= 9.493915757456D+02 Exact polarizability: 77.079 0.000 82.153 3.165 0.000 55.142 Approx polarizability: 109.318 0.000 126.500 8.263 0.000 86.941 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000154992 -0.000001238 0.000296948 2 6 -0.000104843 -0.000140094 -0.000208333 3 6 0.000061845 0.000128697 -0.000144490 4 16 -0.000244421 -0.000000802 0.000219423 5 6 0.000060027 -0.000127560 -0.000144349 6 6 -0.000103698 0.000142302 -0.000209096 7 1 0.000165403 0.000053730 0.000153912 8 1 -0.000029096 0.000003833 -0.000118270 9 1 0.000050873 0.000077366 -0.000170330 10 1 0.000055699 -0.000003771 0.000229458 11 1 0.000051432 -0.000077445 -0.000169064 12 1 0.000055596 0.000003365 0.000229810 13 1 -0.000029486 -0.000004081 -0.000119305 14 1 0.000165663 -0.000054300 0.000153685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296948 RMS 0.000135859 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, 248 primitive gaussians, 114 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7695269740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 373.7695269740 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) = -953.623821971 A.U. after 9 cycles Convg = 0.3804D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 114 NOA= 32 NOB= 32 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 71.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87185 -88.87179 -10.22334 -10.22334 -10.22204 Alpha occ. eigenvalues -- -10.22204 -7.93321 -7.93318 -5.89836 -5.89832 Alpha occ. eigenvalues -- -5.89476 -5.89474 -5.88766 -5.88764 -0.84169 Alpha occ. eigenvalues -- -0.77290 -0.75757 -0.63575 -0.63093 -0.55952 Alpha occ. eigenvalues -- -0.46807 -0.46781 -0.45385 -0.41770 -0.40906 Alpha occ. eigenvalues -- -0.40426 -0.37445 -0.32695 -0.32410 -0.30072 Alpha occ. eigenvalues -- -0.23266 -0.22075 Alpha virt. eigenvalues -- 0.03457 0.03595 0.06074 0.08799 0.09906 Alpha virt. eigenvalues -- 0.11307 0.12060 0.13754 0.14711 0.15945 Alpha virt. eigenvalues -- 0.18106 0.19086 0.20966 0.21002 0.35585 Alpha virt. eigenvalues -- 0.36384 0.38232 0.38709 0.40318 0.40924 Alpha virt. eigenvalues -- 0.41775 0.42049 0.49112 0.49533 0.54498 Alpha virt. eigenvalues -- 0.56079 0.57324 0.60306 0.61990 0.62346 Alpha virt. eigenvalues -- 0.68016 0.69643 0.73378 0.83310 0.83373 Alpha virt. eigenvalues -- 0.84123 0.84241 0.86370 0.87030 0.87251 Alpha virt. eigenvalues -- 0.90823 0.91063 0.92196 0.94138 0.96270 Alpha virt. eigenvalues -- 0.97771 0.99803 1.00206 1.02093 1.02834 Alpha virt. eigenvalues -- 1.05010 1.11682 1.25179 1.27313 1.40230 Alpha virt. eigenvalues -- 1.54578 1.56990 1.57096 1.63686 1.69255 Alpha virt. eigenvalues -- 1.89282 1.90872 1.95024 1.97506 1.98077 Alpha virt. eigenvalues -- 2.04250 2.14353 2.20893 2.25658 2.26479 Alpha virt. eigenvalues -- 2.29451 2.30251 2.31170 2.31453 2.57152 Alpha virt. eigenvalues -- 2.60801 3.88772 3.94475 4.16373 4.17189 Alpha virt. eigenvalues -- 4.34562 4.43580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.660708 0.271617 -0.059375 -0.023417 -0.059376 0.271615 2 C 0.271617 5.248357 0.326178 -0.057153 -0.006951 -0.016209 3 C -0.059375 0.326178 5.251917 0.272100 -0.015867 -0.006951 4 S -0.023417 -0.057153 0.272100 15.648666 0.272099 -0.057154 5 C -0.059376 -0.006951 -0.015867 0.272099 5.251919 0.326180 6 C 0.271615 -0.016209 -0.006951 -0.057154 0.326180 5.248358 7 H -0.041235 0.363357 -0.047839 0.004572 -0.001219 -0.004830 8 H -0.041707 0.359042 -0.028076 0.005266 0.000053 0.002678 9 H 0.005369 -0.027442 0.359975 -0.041425 0.002692 0.000036 10 H 0.005086 -0.049456 0.359490 -0.043142 -0.005040 -0.001260 11 H 0.005369 0.000036 0.002692 -0.041424 0.359975 -0.027441 12 H 0.005086 -0.001260 -0.005040 -0.043141 0.359489 -0.049456 13 H -0.041705 0.002678 0.000053 0.005266 -0.028075 0.359042 14 H -0.041234 -0.004830 -0.001219 0.004572 -0.047839 0.363357 7 8 9 10 11 12 1 S -0.041235 -0.041707 0.005369 0.005086 0.005369 0.005086 2 C 0.363357 0.359042 -0.027442 -0.049456 0.000036 -0.001260 3 C -0.047839 -0.028076 0.359975 0.359490 0.002692 -0.005040 4 S 0.004572 0.005266 -0.041425 -0.043142 -0.041424 -0.043141 5 C -0.001219 0.000053 0.002692 -0.005040 0.359975 0.359489 6 C -0.004830 0.002678 0.000036 -0.001260 -0.027441 -0.049456 7 H 0.551999 -0.027487 -0.001200 0.005424 0.000013 0.000189 8 H -0.027487 0.558397 -0.004241 -0.001146 0.000007 0.000014 9 H -0.001200 -0.004241 0.554321 -0.028847 -0.000045 -0.000035 10 H 0.005424 -0.001146 -0.028847 0.576936 -0.000035 0.005653 11 H 0.000013 0.000007 -0.000045 -0.000035 0.554320 -0.028847 12 H 0.000189 0.000014 -0.000035 0.005653 -0.028847 0.576935 13 H -0.000030 -0.000046 0.000007 0.000014 -0.004241 -0.001145 14 H 0.005274 -0.000030 0.000013 0.000189 -0.001199 0.005424 13 14 1 S -0.041705 -0.041234 2 C 0.002678 -0.004830 3 C 0.000053 -0.001219 4 S 0.005266 0.004572 5 C -0.028075 -0.047839 6 C 0.359042 0.363357 7 H -0.000030 0.005274 8 H -0.000046 -0.000030 9 H 0.000007 0.000013 10 H 0.000014 0.000189 11 H -0.004241 -0.001199 12 H -0.001145 0.005424 13 H 0.558395 -0.027487 14 H -0.027487 0.551997 Mulliken atomic charges: 1 1 S 0.083198 2 C -0.407964 3 C -0.408039 4 S 0.094314 5 C -0.408039 6 C -0.407963 7 H 0.193012 8 H 0.177277 9 H 0.180822 10 H 0.176134 11 H 0.180822 12 H 0.176135 13 H 0.177278 14 H 0.193013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.083198 2 C -0.037674 3 C -0.051083 4 S 0.094314 5 C -0.051083 6 C -0.037672 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.147974 2 C 0.123010 3 C 0.126114 4 S -0.139452 5 C 0.126111 6 C 0.123008 7 H -0.027141 8 H -0.019396 9 H -0.017557 10 H -0.041316 11 H -0.017557 12 H -0.041314 13 H -0.019396 14 H -0.027139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.147974 2 C 0.076472 3 C 0.067240 4 S -0.139452 5 C 0.067240 6 C 0.076473 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.5852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0152 Y= 0.0000 Z= 0.2649 Tot= 0.2653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9475 YY= -43.5842 ZZ= -52.7311 XY= 0.0000 XZ= -0.9833 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8599 YY= 8.5034 ZZ= -0.6435 XY= 0.0000 XZ= -0.9833 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2280 YYY= -0.0002 ZZZ= 0.8116 XYY= 0.0260 XXY= 0.0000 XXZ= 0.4843 XZZ= -0.0704 YZZ= 0.0001 YYZ= 0.5020 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.0029 YYYY= -393.3841 ZZZZ= -112.8364 XXXY= 0.0000 XXXZ= 8.9205 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -6.4897 ZZZY= 0.0000 XXYY= -156.8509 XXZZ= -134.6629 YYZZ= -88.2882 XXYZ= 0.0000 YYXZ= 2.1910 ZZXY= 0.0000 N-N= 3.737695269740D+02 E-N=-3.003455915090D+03 KE= 9.493915757488D+02 Exact polarizability: 77.079 0.000 82.153 3.165 0.000 55.142 Approx polarizability: 109.318 0.000 126.500 8.263 0.000 86.941 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000244397 -0.000001244 -0.000218867 2 6 -0.000061896 0.000129387 0.000144258 3 6 0.000104793 -0.000140780 0.000208102 4 16 0.000154966 -0.000000796 -0.000296397 5 6 0.000102967 0.000141909 0.000208209 6 6 -0.000060760 -0.000127172 0.000143466 7 1 -0.000055768 -0.000003914 -0.000229387 8 1 -0.000050561 0.000077327 0.000170346 9 1 0.000029406 0.000003870 0.000118285 10 1 -0.000165471 0.000053875 -0.000153839 11 1 0.000029976 -0.000003971 0.000119571 12 1 -0.000165589 -0.000054257 -0.000153475 13 1 -0.000050940 -0.000077554 0.000169328 14 1 -0.000055519 0.000003319 -0.000229600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296397 RMS 0.000135740 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= 2.1294925162D-04 Isotropic polarizability= 71.46 Bohr**3. 1 2 3 1 0.770839D+02 2 -0.186170D-04 0.821551D+02 3 0.316410D+01 0.552775D-05 0.551406D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.8794951530D-09 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 6.9984322740D-04 Max difference in off-diagonal hyperpolarizabilities= 1.6034999363D-06 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.943347D-04 K= 2 block: 1 2 1 -0.231166D-02 2 0.950140D-04 -0.259992D-02 K= 3 block: 1 2 3 1 0.345147D-04 2 0.218723D-02 0.121962D-03 3 -0.215947D-03 0.273635D-02 0.284217D-03 Full mass-weighted force constant matrix: Low frequencies --- 0.0026 0.0034 0.0042 17.9494 26.4415 43.0723 Low frequencies --- 154.3076 240.7943 283.0853 Diagonal vibrational polarizability: 4.1105989 1.6599322 7.6077831 Diagonal vibrational hyperpolarizability: 0.0003868 -0.0008172 0.0003540 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 -- 154.3076 240.7943 283.0812 Red. masses -- 3.4447 1.9577 6.6578 Frc consts -- 0.0483 0.0669 0.3143 IR Inten -- 8.1537 1.6496 0.0000 Raman Activ -- 0.0000 0.0000 3.1819 Depolar (P) -- 0.7273 0.7486 0.7439 Depolar (U) -- 0.8421 0.8562 0.8532 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 0.14 0.00 0.05 0.00 0.25 0.00 0.03 2 6 0.03 0.06 -0.15 0.06 -0.05 0.11 0.01 0.19 -0.01 3 6 0.03 -0.06 -0.15 -0.06 -0.05 -0.11 -0.01 0.19 0.01 4 16 -0.03 0.00 0.14 0.00 0.05 0.00 -0.25 0.00 -0.03 5 6 0.03 0.06 -0.15 0.06 -0.05 0.11 -0.01 -0.19 0.01 6 6 0.03 -0.06 -0.15 -0.06 -0.05 -0.11 0.01 -0.19 -0.01 7 1 0.06 0.29 -0.15 0.23 -0.23 0.09 -0.03 0.36 -0.01 8 1 0.02 0.00 -0.32 0.03 0.01 0.34 -0.14 0.04 -0.18 9 1 0.02 0.00 -0.32 -0.03 0.01 -0.34 0.14 0.04 0.18 10 1 0.06 -0.29 -0.15 -0.23 -0.23 -0.09 0.03 0.36 0.01 11 1 0.02 0.00 -0.32 0.03 0.01 0.34 0.14 -0.04 0.18 12 1 0.06 0.29 -0.15 0.23 -0.23 0.09 0.03 -0.36 0.01 13 1 0.02 0.00 -0.32 -0.03 0.01 -0.34 -0.14 -0.04 -0.18 14 1 0.06 -0.29 -0.15 -0.23 -0.23 -0.09 -0.03 -0.36 -0.01 4 5 6 A A A Frequencies -- 323.2257 374.8165 475.9812 Red. masses -- 2.2121 3.3254 2.2210 Frc consts -- 0.1362 0.2752 0.2965 IR Inten -- 0.0000 0.0000 1.4853 Raman Activ -- 1.1181 3.8650 0.0000 Depolar (P) -- 0.1715 0.7500 0.7342 Depolar (U) -- 0.2928 0.8571 0.8467 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.00 -0.06 0.00 0.07 0.00 0.09 0.00 -0.02 2 6 0.05 -0.05 0.09 -0.16 0.12 0.06 -0.09 0.07 0.04 3 6 -0.05 -0.05 -0.09 -0.16 -0.12 0.06 -0.09 -0.07 0.04 4 16 -0.08 0.00 0.06 0.00 -0.07 0.00 0.09 0.00 -0.02 5 6 -0.05 0.05 -0.09 0.16 -0.12 -0.06 -0.09 0.07 0.04 6 6 0.05 0.05 0.09 0.16 0.12 -0.06 -0.09 -0.07 0.04 7 1 0.20 -0.26 0.08 -0.28 0.28 0.07 -0.25 0.31 0.06 8 1 0.02 0.00 0.34 -0.07 0.11 -0.16 -0.08 -0.01 -0.25 9 1 -0.02 0.00 -0.34 -0.07 -0.11 -0.16 -0.08 0.01 -0.25 10 1 -0.20 -0.26 -0.08 -0.28 -0.28 0.07 -0.25 -0.31 0.06 11 1 -0.02 0.00 -0.34 0.07 -0.11 0.16 -0.08 -0.01 -0.25 12 1 -0.20 0.26 -0.08 0.28 -0.28 -0.07 -0.25 0.31 0.06 13 1 0.02 0.00 0.34 0.07 0.11 0.16 -0.08 0.01 -0.25 14 1 0.20 0.26 0.08 0.28 0.28 -0.07 -0.25 -0.31 0.06 7 8 9 A A A Frequencies -- 622.6378 658.3861 664.4318 Red. masses -- 4.6539 5.3500 3.9429 Frc consts -- 1.0630 1.3664 1.0256 IR Inten -- 0.0000 1.3940 6.9365 Raman Activ -- 29.2896 0.0000 0.0000 Depolar (P) -- 0.1266 0.1709 0.7047 Depolar (U) -- 0.2248 0.2919 0.8268 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.00 -0.06 0.00 0.17 0.00 0.11 0.00 0.06 2 6 0.01 0.23 0.08 0.00 -0.22 -0.10 -0.12 -0.15 -0.09 3 6 -0.01 0.23 -0.08 0.00 -0.22 0.10 -0.12 0.15 -0.09 4 16 0.11 0.00 0.06 0.00 0.17 0.00 0.11 0.00 0.06 5 6 -0.01 -0.23 -0.08 0.00 -0.22 -0.10 -0.12 -0.15 -0.09 6 6 0.01 -0.23 0.08 0.00 -0.22 0.10 -0.12 0.15 -0.09 7 1 0.11 0.00 0.07 -0.12 0.00 -0.08 0.04 -0.21 -0.10 8 1 -0.10 0.24 0.31 0.18 -0.17 -0.31 -0.30 -0.19 0.12 9 1 0.10 0.24 -0.31 -0.18 -0.17 0.31 -0.30 0.19 0.12 10 1 -0.11 0.00 -0.07 0.12 0.00 0.08 0.04 0.21 -0.10 11 1 0.10 -0.24 -0.31 0.18 -0.17 -0.31 -0.30 -0.19 0.12 12 1 -0.11 0.00 -0.07 -0.12 0.00 -0.08 0.04 -0.21 -0.10 13 1 -0.10 -0.24 0.31 -0.18 -0.17 0.31 -0.30 0.19 0.12 14 1 0.11 0.00 0.07 0.12 0.00 0.08 0.04 0.21 -0.10 10 11 12 A A A Frequencies -- 694.7239 838.9243 921.7444 Red. masses -- 2.8819 1.7214 1.4982 Frc consts -- 0.8195 0.7138 0.7500 IR Inten -- 0.0000 0.0000 2.1757 Raman Activ -- 12.3489 0.6873 0.0000 Depolar (P) -- 0.7500 0.7500 0.4867 Depolar (U) -- 0.8571 0.8571 0.6547 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 2 6 -0.11 -0.08 -0.09 -0.02 0.11 -0.02 -0.07 0.01 -0.07 3 6 -0.11 0.08 -0.09 -0.02 -0.11 -0.02 0.07 0.01 0.07 4 16 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.01 0.00 5 6 0.11 0.08 0.09 0.02 -0.11 0.02 -0.07 0.01 -0.07 6 6 0.11 -0.08 0.09 0.02 0.11 0.02 0.07 0.01 0.07 7 1 0.11 -0.31 -0.11 0.17 -0.20 -0.04 -0.09 -0.37 -0.07 8 1 -0.17 0.00 0.27 0.09 0.27 0.29 -0.03 0.14 0.26 9 1 -0.17 0.00 0.27 0.09 -0.27 0.29 0.03 0.14 -0.26 10 1 0.11 0.31 -0.11 0.17 0.20 -0.04 0.09 -0.37 0.07 11 1 0.17 0.00 -0.27 -0.09 -0.27 -0.29 -0.03 0.14 0.26 12 1 -0.11 0.31 0.11 -0.17 0.20 0.04 -0.09 -0.37 -0.07 13 1 0.17 0.00 -0.27 -0.09 0.27 -0.29 0.03 0.14 -0.26 14 1 -0.11 -0.31 0.11 -0.17 -0.20 0.04 0.09 -0.37 0.07 13 14 15 A A A Frequencies -- 931.3827 975.3365 1016.0849 Red. masses -- 1.8669 1.7430 2.6251 Frc consts -- 0.9542 0.9769 1.5968 IR Inten -- 29.9807 0.0000 1.0101 Raman Activ -- 0.0000 11.5744 0.0000 Depolar (P) -- 0.7000 0.4738 0.3676 Depolar (U) -- 0.8236 0.6429 0.5376 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.01 0.02 0.00 0.03 0.00 -0.03 0.00 2 6 -0.06 0.12 -0.03 -0.10 0.01 -0.06 0.16 0.03 -0.10 3 6 -0.06 -0.12 -0.03 0.10 0.01 0.06 -0.16 0.03 0.10 4 16 0.03 0.00 0.01 -0.02 0.00 -0.03 0.00 -0.03 0.00 5 6 -0.06 0.12 -0.03 0.10 -0.01 0.06 0.16 0.03 -0.10 6 6 -0.06 -0.12 -0.03 -0.10 -0.01 -0.06 -0.16 0.03 0.10 7 1 0.22 -0.16 -0.05 -0.11 -0.32 -0.06 0.17 -0.11 -0.11 8 1 -0.04 0.24 0.31 -0.22 0.04 0.26 0.36 0.18 -0.01 9 1 -0.04 -0.24 0.31 0.22 0.04 -0.26 -0.36 0.18 0.01 10 1 0.22 0.16 -0.05 0.11 -0.32 0.06 -0.17 -0.11 0.11 11 1 -0.04 0.24 0.31 0.22 -0.04 -0.26 0.36 0.18 -0.01 12 1 0.22 -0.16 -0.05 0.11 0.32 0.06 0.17 -0.11 -0.11 13 1 -0.04 -0.24 0.31 -0.22 -0.04 0.26 -0.36 0.18 0.01 14 1 0.22 0.16 -0.05 -0.11 0.32 -0.06 -0.17 -0.11 0.11 16 17 18 A A A Frequencies -- 1024.2203 1145.6587 1194.0727 Red. masses -- 2.6143 1.0280 1.0621 Frc consts -- 1.6158 0.7950 0.8922 IR Inten -- 0.0000 0.0000 14.8745 Raman Activ -- 5.3702 18.3082 0.0000 Depolar (P) -- 0.4868 0.7500 0.7488 Depolar (U) -- 0.6549 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 2 6 0.12 0.03 -0.14 -0.01 0.01 0.02 0.00 0.01 -0.02 3 6 -0.12 0.03 0.14 -0.01 -0.01 0.02 0.00 -0.01 -0.02 4 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 5 6 -0.12 -0.03 0.14 0.01 -0.01 -0.02 0.00 0.01 -0.02 6 6 0.12 -0.03 -0.14 0.01 0.01 -0.02 0.00 -0.01 -0.02 7 1 0.16 -0.23 -0.15 0.37 0.24 -0.01 -0.36 -0.26 0.01 8 1 0.27 0.19 0.09 -0.21 -0.10 0.05 0.18 0.12 -0.02 9 1 -0.27 0.19 -0.09 -0.21 0.10 0.05 0.18 -0.12 -0.02 10 1 -0.16 -0.23 0.15 0.37 -0.24 -0.01 -0.36 0.26 0.01 11 1 -0.27 -0.19 -0.09 0.21 0.10 -0.05 0.18 0.12 -0.02 12 1 -0.16 0.23 0.15 -0.37 -0.24 0.01 -0.36 -0.26 0.01 13 1 0.27 -0.19 0.09 0.21 -0.10 -0.05 0.18 -0.12 -0.02 14 1 0.16 0.23 -0.15 -0.37 0.24 0.01 -0.36 0.26 0.01 19 20 21 A A A Frequencies -- 1197.4669 1253.6768 1300.9101 Red. masses -- 1.2570 1.2116 1.2822 Frc consts -- 1.0619 1.1220 1.2785 IR Inten -- 1.2923 0.0000 0.0000 Raman Activ -- 0.0000 28.7149 0.6795 Depolar (P) -- 0.7320 0.7476 0.7500 Depolar (U) -- 0.8452 0.8556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 2 6 -0.05 -0.01 0.05 0.06 0.00 -0.03 -0.05 -0.06 0.01 3 6 0.05 -0.01 -0.05 -0.06 0.00 0.03 -0.05 0.06 0.01 4 16 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 5 6 -0.05 -0.01 0.05 -0.06 0.00 0.03 0.05 0.06 -0.01 6 6 0.05 -0.01 -0.05 0.06 0.00 -0.03 0.05 -0.06 -0.01 7 1 -0.10 0.03 0.06 0.13 0.03 -0.04 0.18 0.17 -0.01 8 1 0.41 0.25 -0.05 -0.39 -0.27 0.01 0.38 0.19 -0.04 9 1 -0.41 0.25 0.05 0.39 -0.27 -0.01 0.38 -0.19 -0.04 10 1 0.10 0.03 -0.06 -0.13 0.03 0.04 0.18 -0.17 -0.01 11 1 0.41 0.25 -0.05 0.39 0.27 -0.01 -0.38 -0.19 0.04 12 1 -0.10 0.03 0.06 -0.13 -0.03 0.04 -0.18 -0.17 0.01 13 1 -0.41 0.25 0.05 -0.39 0.27 0.01 -0.38 0.19 0.04 14 1 0.10 0.03 -0.06 0.13 -0.03 -0.04 -0.18 0.17 0.01 22 23 24 A A A Frequencies -- 1336.1210 1345.7613 1358.0234 Red. masses -- 1.2325 1.2684 1.2396 Frc consts -- 1.2964 1.3534 1.3469 IR Inten -- 30.1846 20.5214 0.0000 Raman Activ -- 0.0000 0.0000 8.0242 Depolar (P) -- 0.7492 0.7499 0.7388 Depolar (U) -- 0.8566 0.8571 0.8498 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.06 -0.02 -0.03 0.05 0.05 0.00 -0.06 -0.02 -0.03 3 6 0.06 -0.02 0.03 0.05 -0.05 0.00 0.06 -0.02 0.03 4 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 5 6 -0.06 -0.02 -0.03 0.05 0.05 0.00 0.06 0.02 0.03 6 6 0.06 -0.02 0.03 0.05 -0.05 0.00 -0.06 0.02 -0.03 7 1 0.43 0.21 -0.07 -0.16 -0.13 0.02 0.43 0.20 -0.07 8 1 0.02 0.07 0.09 -0.39 -0.21 0.04 0.03 0.07 0.07 9 1 -0.02 0.07 -0.09 -0.39 0.21 0.04 -0.03 0.07 -0.07 10 1 -0.43 0.21 0.07 -0.16 0.13 0.02 -0.43 0.20 0.07 11 1 0.02 0.07 0.09 -0.39 -0.21 0.04 -0.03 -0.07 -0.07 12 1 0.43 0.21 -0.07 -0.16 -0.13 0.02 -0.43 -0.20 0.07 13 1 -0.02 0.07 -0.09 -0.39 0.21 0.04 0.03 -0.07 0.07 14 1 -0.43 0.21 0.07 -0.16 0.13 0.02 0.43 -0.20 -0.07 25 26 27 A A A Frequencies -- 1481.0854 1487.8600 1488.3458 Red. masses -- 1.0790 1.0910 1.0809 Frc consts -- 1.3945 1.4230 1.4107 IR Inten -- 0.0000 4.0214 18.2302 Raman Activ -- 43.4550 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8570 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 -0.02 0.02 0.03 -0.03 0.03 0.02 -0.02 0.02 0.03 3 6 -0.02 -0.02 0.03 0.03 0.03 -0.02 -0.02 -0.02 0.03 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 -0.03 -0.03 0.03 0.02 -0.02 0.02 0.03 6 6 0.02 0.02 -0.03 0.03 0.03 -0.02 -0.02 -0.02 0.03 7 1 0.20 -0.29 0.00 0.21 -0.30 -0.01 0.20 -0.29 0.00 8 1 0.03 -0.08 -0.34 0.02 -0.07 -0.33 0.02 -0.08 -0.34 9 1 0.03 0.08 -0.34 -0.02 -0.07 0.33 0.02 0.08 -0.34 10 1 0.20 0.29 0.00 -0.21 -0.30 0.01 0.20 0.29 0.00 11 1 -0.03 0.08 0.34 0.02 -0.07 -0.33 0.02 -0.08 -0.34 12 1 -0.20 0.29 0.00 0.21 -0.30 -0.01 0.20 -0.29 0.00 13 1 -0.03 -0.08 0.34 -0.02 -0.07 0.33 0.02 0.08 -0.34 14 1 -0.20 -0.29 0.00 -0.21 -0.30 0.01 0.20 0.29 0.00 28 29 30 A A A Frequencies -- 1494.6646 3060.2805 3063.0113 Red. masses -- 1.0949 1.0582 1.0578 Frc consts -- 1.4411 5.8389 5.8470 IR Inten -- 0.0000 24.5585 0.0001 Raman Activ -- 15.7579 0.0003 107.9434 Depolar (P) -- 0.5816 0.7411 0.7500 Depolar (U) -- 0.7355 0.8513 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 0.00 0.00 2 6 0.02 -0.03 -0.02 -0.01 0.03 0.02 0.01 -0.03 -0.02 3 6 -0.02 -0.03 0.02 -0.01 -0.03 0.02 0.01 0.03 -0.02 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.02 -0.01 0.03 0.02 -0.01 0.03 0.02 6 6 0.02 0.03 -0.02 -0.01 -0.03 0.02 -0.01 -0.03 0.02 7 1 -0.20 0.30 0.00 -0.03 0.01 -0.30 0.03 -0.01 0.30 8 1 -0.02 0.07 0.34 0.20 -0.32 0.11 -0.20 0.32 -0.11 9 1 0.02 0.07 -0.34 0.20 0.32 0.11 -0.20 -0.32 -0.11 10 1 0.20 0.30 0.00 -0.03 -0.01 -0.30 0.03 0.01 0.30 11 1 0.02 -0.07 -0.34 0.20 -0.32 0.11 0.20 -0.32 0.11 12 1 0.20 -0.30 0.00 -0.03 0.01 -0.30 -0.03 0.01 -0.30 13 1 -0.02 -0.07 0.34 0.20 0.32 0.11 0.20 0.32 0.11 14 1 -0.20 -0.30 0.00 -0.03 -0.01 -0.30 -0.03 -0.01 -0.30 31 32 33 A A A Frequencies -- 3066.0135 3067.2807 3109.8734 Red. masses -- 1.0593 1.0587 1.1070 Frc consts -- 5.8670 5.8686 6.3076 IR Inten -- 0.0002 57.6167 0.0001 Raman Activ -- 393.9854 0.0015 219.5557 Depolar (P) -- 0.0375 0.0384 0.6609 Depolar (U) -- 0.0722 0.0739 0.7958 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 0.02 0.02 0.01 -0.02 -0.02 0.02 -0.03 0.04 3 6 0.01 0.02 -0.02 -0.01 -0.02 0.02 -0.02 -0.03 -0.04 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 0.03 -0.04 6 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.02 0.03 0.04 7 1 -0.04 0.01 -0.37 0.04 -0.01 0.37 -0.03 0.00 -0.33 8 1 0.17 -0.27 0.10 -0.17 0.27 -0.09 -0.19 0.30 -0.10 9 1 -0.17 -0.27 -0.10 0.17 0.27 0.09 0.19 0.30 0.10 10 1 0.04 0.01 0.37 -0.04 -0.01 -0.37 0.03 0.00 0.33 11 1 -0.17 0.27 -0.10 -0.17 0.27 -0.10 0.19 -0.30 0.10 12 1 0.04 -0.01 0.37 0.04 -0.01 0.37 0.03 0.00 0.33 13 1 0.17 0.27 0.10 0.17 0.27 0.10 -0.19 -0.30 -0.10 14 1 -0.04 -0.01 -0.37 -0.04 -0.01 -0.37 -0.03 0.00 -0.33 34 35 36 A A A Frequencies -- 3110.7308 3120.2195 3122.7280 Red. masses -- 1.1063 1.1078 1.1072 Frc consts -- 6.3076 6.3544 6.3614 IR Inten -- 7.0294 34.7218 0.0000 Raman Activ -- 0.0040 0.0000 115.5049 Depolar (P) -- 0.6437 0.7401 0.7500 Depolar (U) -- 0.7832 0.8506 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 0.00 0.00 2 6 -0.02 0.03 -0.04 0.02 -0.02 0.04 -0.02 0.02 -0.04 3 6 0.02 0.03 0.04 0.02 0.02 0.04 -0.02 -0.02 -0.04 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.04 0.02 -0.02 0.04 0.02 -0.02 0.04 6 6 0.02 0.03 0.04 0.02 0.02 0.04 0.02 0.02 0.04 7 1 0.03 0.00 0.33 -0.03 0.00 -0.40 0.03 0.00 0.40 8 1 0.19 -0.30 0.10 -0.16 0.25 -0.08 0.15 -0.24 0.08 9 1 -0.19 -0.30 -0.10 -0.16 -0.25 -0.08 0.15 0.24 0.08 10 1 -0.03 0.00 -0.33 -0.03 0.00 -0.40 0.03 0.00 0.40 11 1 0.19 -0.31 0.10 -0.16 0.24 -0.08 -0.15 0.24 -0.08 12 1 0.03 0.00 0.33 -0.03 0.00 -0.40 -0.03 0.00 -0.40 13 1 -0.19 -0.31 -0.10 -0.16 -0.25 -0.08 -0.15 -0.24 -0.08 14 1 -0.03 0.00 -0.33 -0.03 0.00 -0.40 -0.03 0.00 -0.40 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 6 and mass 12.00000 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 120.00674 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 497.96056 868.148591256.51777 X 0.99987 0.00000 -0.01639 Y 0.00000 1.00000 0.00000 Z 0.01639 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17394 0.09977 0.06893 Rotational constants (GHZ): 3.62427 2.07884 1.43630 Zero-point vibrational energy 305070.8 (Joules/Mol) 72.91368 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.01 346.45 407.29 465.05 539.28 (Kelvin) 684.83 895.84 947.27 955.97 999.55 1207.02 1326.18 1340.05 1403.29 1461.92 1473.62 1648.35 1718.00 1722.89 1803.76 1871.72 1922.38 1936.25 1953.89 2130.95 2140.70 2141.40 2150.49 4403.06 4406.98 4411.30 4413.13 4474.41 4475.64 4489.29 4492.90 Zero-point correction= 0.116195 (Hartree/Particle) Thermal correction to Energy= 0.122497 Thermal correction to Enthalpy= 0.123442 Thermal correction to Gibbs Free Energy= 0.085665 Sum of electronic and zero-point Energies= -953.507528 Sum of electronic and thermal Energies= -953.501226 Sum of electronic and thermal Enthalpies= -953.500282 Sum of electronic and thermal Free Energies= -953.538058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.868 23.739 79.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.262 Rotational 0.889 2.981 27.787 Vibrational 75.091 17.777 11.459 Vibration 1 0.620 1.898 2.618 Vibration 2 0.658 1.778 1.797 Vibration 3 0.682 1.705 1.515 Vibration 4 0.708 1.629 1.294 Vibration 5 0.746 1.524 1.060 Vibration 6 0.833 1.303 0.721 Q Log10(Q) Ln(Q) Total Bot 0.395275D-39 -39.403101 -90.728993 Total V=0 0.110392D+15 14.042939 32.335061 Vib (Bot) 0.289941D-52 -52.537690 -120.972501 Vib (Bot) 1 0.131240D+01 0.118067 0.271859 Vib (Bot) 2 0.814013D+00 -0.089369 -0.205779 Vib (Bot) 3 0.678067D+00 -0.168728 -0.388510 Vib (Bot) 4 0.580458D+00 -0.236230 -0.543939 Vib (Bot) 5 0.484125D+00 -0.315043 -0.725412 Vib (Bot) 6 0.352581D+00 -0.452741 -1.042475 Vib (V=0) 0.809748D+01 0.908350 2.091552 Vib (V=0) 1 0.190442D+01 0.279763 0.644178 Vib (V=0) 2 0.145531D+01 0.162956 0.375219 Vib (V=0) 3 0.134248D+01 0.127908 0.294519 Vib (V=0) 4 0.126611D+01 0.102473 0.235953 Vib (V=0) 5 0.119597D+01 0.077721 0.178959 Vib (V=0) 6 0.111181D+01 0.046031 0.105991 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516730D+08 7.713264 17.760446 Rotational 0.263831D+06 5.421325 12.483063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008220 -0.000049741 0.000036817 2 6 -0.000045293 0.000045501 -0.000054525 3 6 0.000047887 -0.000049927 0.000047914 4 16 -0.000007961 0.000048211 -0.000038254 5 6 0.000043420 -0.000043712 0.000054878 6 6 -0.000046927 0.000051110 -0.000046429 7 1 0.000063597 0.000031087 0.000032537 8 1 -0.000057465 0.000017443 0.000017182 9 1 0.000033748 0.000026767 0.000045535 10 1 -0.000077769 -0.000005041 0.000004224 11 1 0.000057385 -0.000018804 -0.000016412 12 1 -0.000063826 -0.000031637 -0.000032926 13 1 -0.000033141 -0.000026097 -0.000046033 14 1 0.000078125 0.000004840 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078125 RMS 0.000042487 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000008( 1) -0.000050( 15) 0.000037( 29) 2 C -0.000045( 2) 0.000046( 16) -0.000055( 30) 3 C 0.000048( 3) -0.000050( 17) 0.000048( 31) 4 S -0.000008( 4) 0.000048( 18) -0.000038( 32) 5 C 0.000043( 5) -0.000044( 19) 0.000055( 33) 6 C -0.000047( 6) 0.000051( 20) -0.000046( 34) 7 H 0.000064( 7) 0.000031( 21) 0.000033( 35) 8 H -0.000057( 8) 0.000017( 22) 0.000017( 36) 9 H 0.000034( 9) 0.000027( 23) 0.000046( 37) 10 H -0.000078( 10) -0.000005( 24) 0.000004( 38) 11 H 0.000057( 11) -0.000019( 25) -0.000016( 39) 12 H -0.000064( 12) -0.000032( 26) -0.000033( 40) 13 H -0.000033( 13) -0.000026( 27) -0.000046( 41) 14 H 0.000078( 14) 0.000005( 28) -0.000005( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000078125 RMS 0.000042487 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 --- 0.00382 0.00429 0.00839 0.01671 0.02959 Eigenvalues --- 0.03559 0.04789 0.05095 0.05219 0.05268 Eigenvalues --- 0.05427 0.05859 0.06677 0.07700 0.09396 Eigenvalues --- 0.11815 0.12416 0.13571 0.13624 0.14016 Eigenvalues --- 0.14802 0.18531 0.22248 0.22862 0.36273 Eigenvalues --- 0.37188 0.47785 0.48707 0.62921 0.63694 Eigenvalues --- 0.73875 0.75836 0.77234 0.84411 0.86596 Eigenvalues --- 0.88822 Angle between quadratic step and forces= 55.39 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000002 0.000004 -0.000005 -0.000007 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.29262 0.00001 0.00000 0.00047 0.00049 -2.29213 Y1 1.47473 -0.00005 0.00000 -0.00034 -0.00032 1.47441 Z1 -1.92310 0.00004 0.00000 0.00044 0.00042 -1.92268 X2 -2.13705 -0.00005 0.00000 -0.00026 -0.00026 -2.13731 Y2 1.47518 0.00005 0.00000 0.00064 0.00066 1.47584 Z2 1.54519 -0.00005 0.00000 0.00049 0.00048 1.54567 X3 0.55451 0.00005 0.00000 -0.00022 -0.00023 0.55428 Y3 1.45590 -0.00005 0.00000 0.00026 0.00026 1.45615 Z3 2.58914 0.00005 0.00000 0.00077 0.00078 2.58991 X4 2.29263 -0.00001 0.00000 -0.00048 -0.00052 2.29211 Y4 -1.47473 0.00005 0.00000 0.00035 0.00032 -1.47441 Z4 1.92309 -0.00004 0.00000 -0.00042 -0.00040 1.92270 X5 2.13705 0.00004 0.00000 0.00025 0.00024 2.13730 Y5 -1.47516 -0.00004 0.00000 -0.00066 -0.00068 -1.47584 Z5 -1.54520 0.00005 0.00000 -0.00047 -0.00045 -1.54565 X6 -0.55453 -0.00005 0.00000 0.00023 0.00024 -0.55430 Y6 -1.45593 0.00005 0.00000 -0.00023 -0.00022 -1.45615 Z6 -2.58911 -0.00005 0.00000 -0.00079 -0.00079 -2.58990 X7 -3.21611 0.00006 0.00000 0.00019 0.00017 -3.21595 Y7 -0.12752 0.00003 0.00000 0.00086 0.00089 -0.12662 Z7 2.28637 0.00003 0.00000 0.00129 0.00127 2.28764 X8 -3.10257 -0.00006 0.00000 -0.00086 -0.00084 -3.10341 Y8 3.21671 0.00002 0.00000 0.00067 0.00071 3.21742 Z8 2.11499 0.00002 0.00000 -0.00017 -0.00019 2.11480 X9 0.51079 0.00003 0.00000 0.00058 0.00055 0.51134 Y9 1.58361 0.00003 0.00000 -0.00012 -0.00012 1.58349 Z9 4.65592 0.00005 0.00000 0.00094 0.00094 4.65686 X10 1.62523 -0.00008 0.00000 -0.00103 -0.00101 1.62422 Y10 3.07405 -0.00001 0.00000 0.00071 0.00069 3.07474 Z10 1.86975 0.00000 0.00000 0.00091 0.00093 1.87068 X11 3.10263 0.00006 0.00000 0.00079 0.00076 3.10340 Y11 -3.21663 -0.00002 0.00000 -0.00075 -0.00078 -3.21741 Z11 -2.11505 -0.00002 0.00000 0.00023 0.00026 -2.11479 X12 3.21605 -0.00006 0.00000 -0.00013 -0.00012 3.21593 Y12 0.12760 -0.00003 0.00000 -0.00094 -0.00097 0.12663 Z12 -2.28636 -0.00003 0.00000 -0.00129 -0.00126 -2.28762 X13 -0.51087 -0.00003 0.00000 -0.00050 -0.00049 -0.51136 Y13 -1.58373 -0.00003 0.00000 0.00024 0.00024 -1.58348 Z13 -4.65589 -0.00005 0.00000 -0.00096 -0.00096 -4.65685 X14 -1.62524 0.00008 0.00000 0.00103 0.00101 -1.62423 Y14 -3.07405 0.00000 0.00000 -0.00070 -0.00068 -3.07474 Z14 -1.86963 0.00000 0.00000 -0.00103 -0.00103 -1.87067 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-3.327572D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8S2|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,4-Dithiane||0,1|S,-1.2132018791 ,0.7803934159,-1.0176625187|C,-1.1308780895,0.7806338015,0.8176767891| C,0.2934349789,0.7704275193,1.3701132601|S,1.2132079615,-0.7803935466, 1.0176571673|C,1.1308799996,-0.7806198654,-0.8176852399|C,-0.293445705 ,-0.7704451141,-1.3700992996|H,-1.7018936859,-0.0674789828,1.20989371| H,-1.6418070779,1.7022085133,1.119205243|H,0.2702983036,0.8380109611,2 .4638061589|H,0.8600353016,1.6267180386,0.9894310897|H,1.641842009,-1. 7021666822,-1.1192369396|H,1.7018606677,0.0675227287,-1.2098900014|H,- 0.2703414843,-0.8380718884,-2.4637892181|H,-0.8600384579,-1.626718646, -0.9893674785||Version=x86-Win32-G03RevB.04|State=1-A|HF=-953.6237235| RMSD=1.645e-009|RMSF=4.249e-005|Dipole=-0.0000071,0.0000023,0.0000051| DipoleDeriv=-0.2340556,-0.0294667,-0.0049602,-0.0393257,-0.0818346,-0. 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 03:02:27 2010.