Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1072. 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 17-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; ------------ Benzenethiol ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.58564 -1.21548 0.00004 C -0.19042 -1.21208 0.00013 C 0.50688 0.00215 0.00003 C -0.20747 1.2082 -0.00016 C -1.60105 1.19412 -0.00025 C -2.2981 -0.0159 -0.00015 H -3.38422 -0.02328 -0.00023 H -2.11443 -2.16507 0.00011 H -2.14317 2.13605 -0.0004 H 0.3259 2.15515 -0.00023 H 0.35074 -2.15466 0.00028 S 2.29347 0.09497 0.00014 H 2.52452 -1.23381 0.0003 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 6 0 -1.585644 -1.215479 0.000037 2 6 0 -0.190417 -1.212078 0.000131 3 6 0 0.506882 0.002147 0.000034 4 6 0 -0.207470 1.208198 -0.000157 5 6 0 -1.601053 1.194123 -0.000249 6 6 0 -2.298105 -0.015895 -0.000154 7 1 0 -3.384222 -0.023282 -0.000226 8 1 0 -2.114426 -2.165066 0.000115 9 1 0 -2.143175 2.136049 -0.000398 10 1 0 0.325895 2.155147 -0.000233 11 1 0 0.350736 -2.154657 0.000281 12 16 0 2.293469 0.094970 0.000145 13 1 0 2.524524 -1.233808 0.000295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395231 0.000000 3 C 2.421007 1.400203 0.000000 4 C 2.788112 2.420336 1.401734 0.000000 5 C 2.409651 2.789211 2.421611 1.393654 0.000000 6 C 1.395207 2.423469 2.805045 2.422634 1.396433 7 H 2.157828 3.407878 3.891187 3.407095 2.159112 8 H 1.086888 2.147090 3.401186 3.874969 3.398191 9 H 3.397584 3.875979 3.402401 2.146592 1.086793 10 H 3.874932 3.406579 2.160593 1.086826 2.153299 11 H 2.152120 1.086877 2.162449 3.408869 3.876056 12 S 4.094483 2.806789 1.788997 2.737513 4.046659 13 H 4.110209 2.715028 2.366108 3.664313 4.786987 6 7 8 9 10 6 C 0.000000 7 H 1.086143 0.000000 8 H 2.157005 2.489904 0.000000 9 H 2.157514 2.490563 4.301210 0.000000 10 H 3.405701 4.302386 4.961794 2.469144 0.000000 11 H 3.404506 4.300311 2.465183 4.962837 4.309876 12 S 4.592912 5.678923 4.953514 4.883627 2.848803 13 H 4.974039 6.031473 4.731501 5.757026 4.039676 11 12 13 11 H 0.000000 12 S 2.972379 0.000000 13 H 2.360788 1.348717 0.000000 Stoichiometry C6H6S Framework group C1[X(C6H6S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591637 1.207620 -0.000037 2 6 0 -0.196410 1.211121 -0.000131 3 6 0 0.506886 0.000360 -0.000034 4 6 0 -0.201491 -1.209209 0.000157 5 6 0 -1.595127 -1.202028 0.000249 6 6 0 -2.298155 0.004527 0.000154 7 1 0 -3.384296 0.006541 0.000226 8 1 0 -2.125110 2.154580 -0.000115 9 1 0 -2.132582 -2.146624 0.000398 10 1 0 0.336552 -2.153508 0.000233 11 1 0 0.340073 2.156366 -0.000281 12 16 0 2.293911 -0.083624 -0.000145 13 1 0 2.518390 1.246281 -0.000295 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5901850 1.5610121 1.2202637 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.007757386316 2.282071877011 -0.000069403434 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 C1 Shell 2 SP 3 bf 2 - 5 -3.007757386316 2.282071877011 -0.000069403434 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 C1 Shell 3 SP 1 bf 6 - 9 -3.007757386316 2.282071877011 -0.000069403434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.007757386316 2.282071877011 -0.000069403434 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.371161633360 2.288687658182 -0.000246821506 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 6 SP 3 bf 17 - 20 -0.371161633360 2.288687658182 -0.000246821506 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 7 SP 1 bf 21 - 24 -0.371161633360 2.288687658182 -0.000246821506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.371161633360 2.288687658182 -0.000246821506 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.957875987112 0.000680921272 -0.000064119571 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 10 SP 3 bf 32 - 35 0.957875987112 0.000680921272 -0.000064119571 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 11 SP 1 bf 36 - 39 0.957875987112 0.000680921272 -0.000064119571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.957875987112 0.000680921272 -0.000064119571 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.380763222488 -2.285074465750 0.000296473813 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.380763222488 -2.285074465750 0.000296473813 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.380763222488 -2.285074465750 0.000296473813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.380763222488 -2.285074465750 0.000296473813 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.014353151268 -2.271504194868 0.000471066574 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 18 SP 3 bf 62 - 65 -3.014353151268 -2.271504194868 0.000471066574 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 19 SP 1 bf 66 - 69 -3.014353151268 -2.271504194868 0.000471066574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.014353151268 -2.271504194868 0.000471066574 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.342884068900 0.008555391944 0.000290167778 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 22 SP 3 bf 77 - 80 -4.342884068900 0.008555391944 0.000290167778 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 23 SP 1 bf 81 - 84 -4.342884068900 0.008555391944 0.000290167778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.342884068900 0.008555391944 0.000290167778 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -6.395392639304 0.012360590763 0.000426802177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -6.395392639304 0.012360590763 0.000426802177 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.015875560570 4.071566096283 -0.000216688500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.015875560570 4.071566096283 -0.000216688500 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.029996690478 -4.056531337502 0.000752138921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.029996690478 -4.056531337502 0.000752138921 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.635990945419 -4.069541065402 0.000440124369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.635990945419 -4.069541065402 0.000440124369 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.642644798971 4.074941124965 -0.000530247356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.642644798971 4.074941124965 -0.000530247356 0.1612777588D+00 0.1000000000D+01 Atom S12 Shell 35 S 6 bf 101 - 101 4.334863868642 -0.158026710600 -0.000273634074 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 S12 Shell 36 SP 6 bf 102 - 105 4.334863868642 -0.158026710600 -0.000273634074 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 S12 Shell 37 SP 3 bf 106 - 109 4.334863868642 -0.158026710600 -0.000273634074 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 S12 Shell 38 SP 1 bf 110 - 113 4.334863868642 -0.158026710600 -0.000273634074 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S12 Shell 39 D 1 bf 114 - 119 4.334863868642 -0.158026710600 -0.000273634074 0.6500000000D+00 0.1000000000D+01 Atom H13 Shell 40 S 3 bf 120 - 120 4.759068099014 2.355128833752 -0.000558166358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 41 S 1 bf 121 - 121 4.759068099014 2.355128833752 -0.000558166358 0.1612777588D+00 0.1000000000D+01 There are 121 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -630.434122841 A.U. after 14 cycles Convg = 0.6264D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 28 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= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 227 with in-core refinement. Isotropic polarizability for W= 0.000000 73.50 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.00306 16 2 C 1S 1.99187 17 2S 0.70858 18 2PX 0.75573 19 2PY 0.73809 20 2PZ 0.58804 21 3S 0.50778 22 3PX 0.20616 23 3PY 0.21061 24 3PZ 0.43824 25 4XX 0.00252 26 4YY 0.00979 27 4ZZ -0.02463 28 4XY 0.01392 29 4XZ 0.00506 30 4YZ 0.00299 31 3 C 1S 1.99198 32 2S 0.71452 33 2PX 0.65861 34 2PY 0.78276 35 2PZ 0.59011 36 3S 0.50856 37 3PX 0.18545 38 3PY 0.19059 39 3PZ 0.42014 40 4XX 0.00874 41 4YY 0.00327 42 4ZZ -0.02405 43 4XY 0.01156 44 4XZ 0.00715 45 4YZ 0.00660 46 4 C 1S 1.99186 47 2S 0.70885 48 2PX 0.75639 49 2PY 0.74285 50 2PZ 0.58370 51 3S 0.51071 52 3PX 0.20502 53 3PY 0.21652 54 3PZ 0.43181 55 4XX 0.00283 56 4YY 0.00945 57 4ZZ -0.02455 58 4XY 0.01398 59 4XZ 0.00507 60 4YZ 0.00297 61 5 C 1S 1.99189 62 2S 0.71238 63 2PX 0.75641 64 2PY 0.75635 65 2PZ 0.56010 66 3S 0.51067 67 3PX 0.18394 68 3PY 0.21445 69 3PZ 0.42178 70 4XX 0.00235 71 4YY 0.00982 72 4ZZ -0.02452 73 4XY 0.01341 74 4XZ 0.00558 75 4YZ 0.00307 76 6 C 1S 1.99186 77 2S 0.70934 78 2PX 0.74992 79 2PY 0.75791 80 2PZ 0.57293 81 3S 0.51093 82 3PX 0.22910 83 3PY 0.17079 84 3PZ 0.43400 85 4XX 0.01486 86 4YY 0.00021 87 4ZZ -0.02432 88 4XY 0.01073 89 4XZ 0.00202 90 4YZ 0.00590 91 7 H 1S 0.53294 92 2S 0.33502 93 8 H 1S 0.53306 94 2S 0.33294 95 9 H 1S 0.53309 96 2S 0.33222 97 10 H 1S 0.53199 98 2S 0.32584 99 11 H 1S 0.53363 100 2S 0.33844 101 12 S 1S 1.99863 102 2S 1.98825 103 2PX 1.98730 104 2PY 1.98837 105 2PZ 1.99209 106 3S 1.41107 107 3PX 0.87910 108 3PY 0.93136 109 3PZ 1.24671 110 4S 0.47825 111 4PX 0.17684 112 4PY 0.24072 113 4PZ 0.67383 114 5XX 0.01906 115 5YY 0.02697 116 5ZZ -0.02679 117 5XY 0.00734 118 5XZ 0.00757 119 5YZ 0.00071 120 13 H 1S 0.50714 121 2S 0.39759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839790 0.534069 -0.028439 -0.041273 -0.028761 0.553273 2 C 0.534069 4.933501 0.519912 -0.024188 -0.042860 -0.034835 3 C -0.028439 0.519912 4.940200 0.541951 -0.030335 -0.038814 4 C -0.041273 -0.024188 0.541951 4.891901 0.550906 -0.032801 5 C -0.028761 -0.042860 -0.030335 0.550906 4.832035 0.549308 6 C 0.553273 -0.034835 -0.038814 -0.032801 0.549308 4.855517 7 H -0.042872 0.004942 0.000641 0.004875 -0.042955 0.359564 8 H 0.359090 -0.042604 0.004843 0.000674 0.004661 -0.042225 9 H 0.004607 0.000769 0.005279 -0.044222 0.360126 -0.042939 10 H 0.000458 0.004820 -0.049175 0.360998 -0.039680 0.004634 11 H -0.038793 0.362178 -0.051896 0.004365 0.000584 0.004762 12 S 0.005176 -0.059259 0.260122 -0.058101 0.004753 0.000732 13 H 0.000381 -0.001691 -0.018326 0.002362 -0.000119 0.000005 7 8 9 10 11 12 1 C -0.042872 0.359090 0.004607 0.000458 -0.038793 0.005176 2 C 0.004942 -0.042604 0.000769 0.004820 0.362178 -0.059259 3 C 0.000641 0.004843 0.005279 -0.049175 -0.051896 0.260122 4 C 0.004875 0.000674 -0.044222 0.360998 0.004365 -0.058101 5 C -0.042955 0.004661 0.360126 -0.039680 0.000584 0.004753 6 C 0.359564 -0.042225 -0.042939 0.004634 0.004762 0.000732 7 H 0.595254 -0.005595 -0.005571 -0.000171 -0.000177 0.000019 8 H -0.005595 0.593782 -0.000191 0.000015 -0.006240 -0.000203 9 H -0.005571 -0.000191 0.593603 -0.005945 0.000015 -0.000223 10 H -0.000171 0.000015 -0.005945 0.583758 -0.000175 -0.001730 11 H -0.000177 -0.006240 0.000015 -0.000175 0.601325 -0.007974 12 S 0.000019 -0.000203 -0.000223 -0.001730 -0.007974 15.628606 13 H 0.000000 -0.000008 0.000001 0.000032 0.004100 0.255460 13 1 C 0.000381 2 C -0.001691 3 C -0.018326 4 C 0.002362 5 C -0.000119 6 C 0.000005 7 H 0.000000 8 H -0.000008 9 H 0.000001 10 H 0.000032 11 H 0.004100 12 S 0.255460 13 H 0.662534 Mulliken atomic charges: 1 1 C -0.116708 2 C -0.154754 3 C -0.055965 4 C -0.157447 5 C -0.117664 6 C -0.136181 7 H 0.132046 8 H 0.134001 9 H 0.134692 10 H 0.142161 11 H 0.127926 12 S -0.027377 13 H 0.095268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017294 2 C -0.026828 3 C -0.055965 4 C -0.015285 5 C 0.017028 6 C -0.004135 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.067891 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.045655 2 C -0.139017 3 C 0.305514 4 C -0.126769 5 C 0.054428 6 C -0.083611 7 H 0.019248 8 H 0.012359 9 H 0.013853 10 H 0.036002 11 H 0.020605 12 S -0.166918 13 H 0.008650 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058014 2 C -0.118412 3 C 0.305514 4 C -0.090767 5 C 0.068281 6 C -0.064363 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.158268 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.0444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9151 Y= 0.8952 Z= 0.0000 Tot= 1.2801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6718 YY= -42.0184 ZZ= -52.7039 XY= 2.9934 XZ= -0.0008 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1263 YY= 4.7797 ZZ= -5.9059 XY= 2.9934 XZ= -0.0008 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1530 YYY= 0.8107 ZZZ= -0.0002 XYY= 0.8050 XXY= 8.6826 XXZ= -0.0002 XZZ= 0.6638 YZZ= 0.3431 YYZ= -0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.4884 YYYY= -286.0020 ZZZZ= -59.6899 XXXY= 25.7413 XXXZ= 0.0188 YYYX= 4.0097 YYYZ= 0.0098 ZZZX= 0.0312 ZZZY= 0.0166 XXYY= -182.8844 XXZZ= -177.3268 YYZZ= -67.1496 XXYZ= -0.0006 YYXZ= 0.0076 ZZXY= 1.2386 N-N= 3.180314784902D+02 E-N=-2.119626967745D+03 KE= 6.268383007307D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.88820 120.97882 2 (A)--O -10.23025 15.88335 3 (A)--O -10.19796 15.87886 4 (A)--O -10.19621 15.87634 5 (A)--O -10.19608 15.88169 6 (A)--O -10.19544 15.88400 7 (A)--O -10.19089 15.88159 8 (A)--O -7.95150 18.49821 9 (A)--O -5.91659 17.49755 10 (A)--O -5.91259 17.50546 11 (A)--O -5.90610 17.52679 12 (A)--O -0.86376 1.52951 13 (A)--O -0.78731 1.81619 14 (A)--O -0.75035 1.59831 15 (A)--O -0.70599 1.95007 16 (A)--O -0.61227 1.44624 17 (A)--O -0.59237 1.54530 18 (A)--O -0.51821 1.06280 19 (A)--O -0.46996 1.40351 20 (A)--O -0.45635 1.39336 21 (A)--O -0.42823 1.26429 22 (A)--O -0.42194 1.39422 23 (A)--O -0.37779 0.97203 24 (A)--O -0.37721 1.59089 25 (A)--O -0.35098 1.39932 26 (A)--O -0.33488 1.75215 27 (A)--O -0.29654 1.33025 28 (A)--O -0.25533 1.12229 29 (A)--O -0.21832 1.55578 30 (A)--V -0.00497 1.35560 31 (A)--V -0.00295 1.42468 32 (A)--V 0.01457 1.36367 33 (A)--V 0.06959 1.70232 34 (A)--V 0.10681 1.06486 35 (A)--V 0.13748 0.97873 36 (A)--V 0.15195 1.63480 37 (A)--V 0.15878 1.12886 38 (A)--V 0.17915 1.24742 39 (A)--V 0.18598 1.18626 40 (A)--V 0.25638 1.45982 41 (A)--V 0.28899 1.56402 42 (A)--V 0.29781 1.42477 43 (A)--V 0.30464 1.53166 44 (A)--V 0.33577 1.83793 45 (A)--V 0.36722 2.23231 46 (A)--V 0.36821 2.10968 47 (A)--V 0.37720 2.37765 48 (A)--V 0.46573 1.56301 49 (A)--V 0.52553 2.00528 50 (A)--V 0.54193 1.97057 51 (A)--V 0.55733 2.64031 52 (A)--V 0.56684 2.22502 53 (A)--V 0.58984 2.27958 54 (A)--V 0.59176 2.29224 55 (A)--V 0.59271 2.03529 56 (A)--V 0.60105 2.08867 57 (A)--V 0.60761 2.06194 58 (A)--V 0.61784 1.99464 59 (A)--V 0.65057 2.24544 60 (A)--V 0.65333 2.19950 61 (A)--V 0.72525 2.27622 62 (A)--V 0.73035 2.24831 63 (A)--V 0.75270 2.33428 64 (A)--V 0.76928 2.27677 65 (A)--V 0.82824 2.78090 66 (A)--V 0.83315 2.75633 67 (A)--V 0.84372 2.60463 68 (A)--V 0.84862 2.43989 69 (A)--V 0.88055 2.23662 70 (A)--V 0.89963 2.62716 71 (A)--V 0.91956 2.56212 72 (A)--V 0.94789 2.71566 73 (A)--V 0.94927 2.55772 74 (A)--V 1.01673 2.67434 75 (A)--V 1.02928 2.29342 76 (A)--V 1.09404 2.20417 77 (A)--V 1.11294 2.26141 78 (A)--V 1.15049 2.82410 79 (A)--V 1.15608 2.38583 80 (A)--V 1.22270 2.52826 81 (A)--V 1.24986 2.39738 82 (A)--V 1.31038 2.64171 83 (A)--V 1.40864 2.55932 84 (A)--V 1.41528 2.76494 85 (A)--V 1.43275 2.51050 86 (A)--V 1.47492 2.66539 87 (A)--V 1.48550 2.66891 88 (A)--V 1.50764 2.69092 89 (A)--V 1.55561 2.76784 90 (A)--V 1.75750 2.95066 91 (A)--V 1.79105 3.19094 92 (A)--V 1.82823 3.28439 93 (A)--V 1.88154 3.22304 94 (A)--V 1.96790 3.49388 95 (A)--V 1.97299 3.47381 96 (A)--V 2.06192 3.65748 97 (A)--V 2.06663 3.67542 98 (A)--V 2.13699 3.54139 99 (A)--V 2.13955 3.33390 100 (A)--V 2.14611 3.35204 101 (A)--V 2.15783 3.54824 102 (A)--V 2.28927 3.55121 103 (A)--V 2.30388 3.55933 104 (A)--V 2.31358 3.53951 105 (A)--V 2.52888 4.05694 106 (A)--V 2.55867 4.01698 107 (A)--V 2.64391 3.92485 108 (A)--V 2.66522 4.50581 109 (A)--V 2.70561 4.51620 110 (A)--V 2.71940 4.53780 111 (A)--V 2.72945 4.55152 112 (A)--V 2.76764 4.19387 113 (A)--V 3.01454 4.94062 114 (A)--V 3.37138 5.37425 115 (A)--V 3.91633 12.56333 116 (A)--V 4.08500 10.23390 117 (A)--V 4.10912 10.19665 118 (A)--V 4.12851 10.35445 119 (A)--V 4.32170 10.13753 120 (A)--V 4.33194 10.19188 121 (A)--V 4.65478 10.39711 Total kinetic energy from orbitals= 6.268383007307D+02 Exact polarizability: 108.888 1.293 81.413 -0.005 -0.006 30.209 Approx polarizability: 169.510 1.697 140.663 -0.009 -0.011 45.322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039256 -0.000000221 -0.000000049 2 6 0.000151000 -0.000123097 0.000000084 3 6 -0.000144177 0.000261807 -0.000000094 4 6 0.000267431 -0.000074283 0.000000110 5 6 -0.000193479 -0.000116469 -0.000000005 6 6 0.000031785 0.000096798 0.000000042 7 1 0.000000957 0.000001161 -0.000000009 8 1 -0.000020176 0.000013404 -0.000000054 9 1 -0.000008646 -0.000005262 0.000000024 10 1 -0.000034534 -0.000023660 -0.000000019 11 1 -0.000037741 0.000030791 -0.000000045 12 16 0.000012966 -0.000082706 0.000000053 13 1 0.000013869 0.000021736 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267431 RMS 0.000084691 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000039( 1) 0.000000( 14) 0.000000( 27) 2 C 0.000151( 2) -0.000123( 15) 0.000000( 28) 3 C -0.000144( 3) 0.000262( 16) 0.000000( 29) 4 C 0.000267( 4) -0.000074( 17) 0.000000( 30) 5 C -0.000193( 5) -0.000116( 18) 0.000000( 31) 6 C 0.000032( 6) 0.000097( 19) 0.000000( 32) 7 H 0.000001( 7) 0.000001( 20) 0.000000( 33) 8 H -0.000020( 8) 0.000013( 21) 0.000000( 34) 9 H -0.000009( 9) -0.000005( 22) 0.000000( 35) 10 H -0.000035( 10) -0.000024( 23) 0.000000( 36) 11 H -0.000038( 11) 0.000031( 24) 0.000000( 37) 12 S 0.000013( 12) -0.000083( 25) 0.000000( 38) 13 H 0.000014( 13) 0.000022( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000267431 RMS 0.000084691 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 318.0314784902 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) = -630.434997216 A.U. after 10 cycles Convg = 0.9363D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 73.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89194 -10.23012 -10.19695 -10.19509 -10.19329 Alpha occ. eigenvalues -- -10.19270 -10.18747 -7.95527 -5.92037 -5.91636 Alpha occ. eigenvalues -- -5.90988 -0.86254 -0.78755 -0.74846 -0.70622 Alpha occ. eigenvalues -- -0.61043 -0.59078 -0.51637 -0.46914 -0.45442 Alpha occ. eigenvalues -- -0.42669 -0.42088 -0.37752 -0.37667 -0.34885 Alpha occ. eigenvalues -- -0.33593 -0.29690 -0.25331 -0.21927 Alpha virt. eigenvalues -- -0.00288 -0.00130 0.01051 0.06595 0.11037 Alpha virt. eigenvalues -- 0.13948 0.15394 0.16134 0.18195 0.19151 Alpha virt. eigenvalues -- 0.25513 0.29014 0.29880 0.30515 0.33369 Alpha virt. eigenvalues -- 0.36223 0.36513 0.37543 0.46726 0.52773 Alpha virt. eigenvalues -- 0.54385 0.55955 0.56847 0.59161 0.59373 Alpha virt. eigenvalues -- 0.59458 0.60191 0.61191 0.62032 0.65204 Alpha virt. eigenvalues -- 0.65539 0.72579 0.72758 0.75181 0.76565 Alpha virt. eigenvalues -- 0.82961 0.83482 0.84861 0.85112 0.87867 Alpha virt. eigenvalues -- 0.89921 0.92345 0.94924 0.95252 1.01536 Alpha virt. eigenvalues -- 1.03053 1.09648 1.11551 1.14675 1.15808 Alpha virt. eigenvalues -- 1.22348 1.25171 1.30938 1.41086 1.41709 Alpha virt. eigenvalues -- 1.43501 1.47671 1.48802 1.50977 1.55620 Alpha virt. eigenvalues -- 1.75941 1.79295 1.82981 1.88440 1.96987 Alpha virt. eigenvalues -- 1.97468 2.06379 2.06841 2.13895 2.14149 Alpha virt. eigenvalues -- 2.14793 2.15984 2.29111 2.30586 2.31556 Alpha virt. eigenvalues -- 2.53081 2.56071 2.64591 2.66700 2.70749 Alpha virt. eigenvalues -- 2.72131 2.73143 2.76971 3.01649 3.37334 Alpha virt. eigenvalues -- 3.91285 4.08747 4.11107 4.12971 4.32371 Alpha virt. eigenvalues -- 4.33364 4.65673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836915 0.534557 -0.028479 -0.041349 -0.029161 0.553366 2 C 0.534557 4.933101 0.520724 -0.023720 -0.042860 -0.034805 3 C -0.028479 0.520724 4.946264 0.542123 -0.030330 -0.038944 4 C -0.041349 -0.023720 0.542123 4.891705 0.550953 -0.032826 5 C -0.029161 -0.042860 -0.030330 0.550953 4.829280 0.549575 6 C 0.553366 -0.034805 -0.038944 -0.032826 0.549575 4.849944 7 H -0.041540 0.004831 0.000658 0.004764 -0.041608 0.361052 8 H 0.360067 -0.042881 0.004809 0.000683 0.004601 -0.040677 9 H 0.004551 0.000775 0.005240 -0.044459 0.361054 -0.041385 10 H 0.000451 0.004807 -0.050790 0.360708 -0.039240 0.004672 11 H -0.038370 0.361706 -0.053353 0.004365 0.000572 0.004797 12 S 0.005309 -0.060399 0.256346 -0.057945 0.004839 0.000702 13 H 0.000360 -0.001365 -0.019023 0.002297 -0.000115 0.000005 7 8 9 10 11 12 1 C -0.041540 0.360067 0.004551 0.000451 -0.038370 0.005309 2 C 0.004831 -0.042881 0.000775 0.004807 0.361706 -0.060399 3 C 0.000658 0.004809 0.005240 -0.050790 -0.053353 0.256346 4 C 0.004764 0.000683 -0.044459 0.360708 0.004365 -0.057945 5 C -0.041608 0.004601 0.361054 -0.039240 0.000572 0.004839 6 C 0.361052 -0.040677 -0.041385 0.004672 0.004797 0.000702 7 H 0.578736 -0.005399 -0.005376 -0.000169 -0.000175 0.000019 8 H -0.005399 0.584996 -0.000188 0.000015 -0.006228 -0.000206 9 H -0.005376 -0.000188 0.584849 -0.005938 0.000015 -0.000228 10 H -0.000169 0.000015 -0.005938 0.589353 -0.000177 -0.001833 11 H -0.000175 -0.006228 0.000015 -0.000177 0.606951 -0.008291 12 S 0.000019 -0.000206 -0.000228 -0.001833 -0.008291 15.650075 13 H 0.000000 -0.000009 0.000001 0.000034 0.004188 0.254586 13 1 C 0.000360 2 C -0.001365 3 C -0.019023 4 C 0.002297 5 C -0.000115 6 C 0.000005 7 H 0.000000 8 H -0.000009 9 H 0.000001 10 H 0.000034 11 H 0.004188 12 S 0.254586 13 H 0.667158 Mulliken atomic charges: 1 1 C -0.116677 2 C -0.154471 3 C -0.055244 4 C -0.157300 5 C -0.117561 6 C -0.135476 7 H 0.144207 8 H 0.140416 9 H 0.141089 10 H 0.138108 11 H 0.124001 12 S -0.042974 13 H 0.091882 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023739 2 C -0.030470 3 C -0.055244 4 C -0.019192 5 C 0.023528 6 C 0.008731 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.048908 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.041802 2 C -0.135399 3 C 0.296730 4 C -0.123156 5 C 0.050747 6 C -0.076018 7 H 0.029362 8 H 0.017730 9 H 0.019176 10 H 0.033087 11 H 0.017783 12 S -0.176459 13 H 0.004617 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059533 2 C -0.117616 3 C 0.296730 4 C -0.090069 5 C 0.069922 6 C -0.046656 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.171842 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 927.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4365 Y= 0.8890 Z= 0.0000 Tot= 1.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5151 YY= -41.9664 ZZ= -52.7260 XY= 2.9755 XZ= -0.0008 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2208 YY= 4.7694 ZZ= -5.9902 XY= 2.9755 XZ= -0.0008 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1119 YYY= 0.7811 ZZZ= -0.0002 XYY= -0.0399 XXY= 8.6579 XXZ= 0.0001 XZZ= 0.2898 YZZ= 0.3464 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8034 YYYY= -285.5451 ZZZZ= -59.7764 XXXY= 25.7039 XXXZ= 0.0186 YYYX= 3.9101 YYYZ= 0.0097 ZZZX= 0.0312 ZZZY= 0.0165 XXYY= -182.0646 XXZZ= -177.3970 YYZZ= -67.1347 XXYZ= -0.0007 YYXZ= 0.0076 ZZXY= 1.2470 N-N= 3.180314784902D+02 E-N=-2.119643881185D+03 KE= 6.268369174420D+02 Exact polarizability: 108.249 1.295 81.415 -0.005 -0.006 30.232 Approx polarizability: 168.065 1.746 140.777 -0.008 -0.011 45.346 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192633 0.000067760 0.000000060 2 6 0.000770220 -0.000115834 -0.000000084 3 6 -0.002024062 -0.000504822 0.000000246 4 6 0.000856876 0.000340984 -0.000000162 5 6 -0.000411296 0.000043771 0.000000040 6 6 -0.000020914 -0.000124374 -0.000000021 7 1 0.000203416 -0.000002071 -0.000000019 8 1 -0.000023590 -0.000161776 0.000000058 9 1 -0.000018428 0.000153777 -0.000000056 10 1 -0.000078426 -0.000095589 0.000000022 11 1 -0.000028081 0.000092551 0.000000016 12 16 0.000941862 0.000229012 -0.000000115 13 1 0.000025056 0.000076611 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024062 RMS 0.000426684 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 318.0314784902 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) = -630.433637325 A.U. after 10 cycles Convg = 0.9194D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 73.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88455 -10.23040 -10.19920 -10.19866 -10.19844 Alpha occ. eigenvalues -- -10.19707 -10.19431 -7.94781 -5.91289 -5.90890 Alpha occ. eigenvalues -- -5.90240 -0.86507 -0.78718 -0.75227 -0.70568 Alpha occ. eigenvalues -- -0.61413 -0.59398 -0.52016 -0.47091 -0.45828 Alpha occ. eigenvalues -- -0.42991 -0.42288 -0.37903 -0.37712 -0.35306 Alpha occ. eigenvalues -- -0.33340 -0.29634 -0.25736 -0.21719 Alpha virt. eigenvalues -- -0.00705 -0.00461 0.01849 0.07277 0.10324 Alpha virt. eigenvalues -- 0.13502 0.14999 0.15604 0.17642 0.18132 Alpha virt. eigenvalues -- 0.25751 0.28724 0.29567 0.30539 0.33768 Alpha virt. eigenvalues -- 0.37112 0.37215 0.37982 0.46418 0.52323 Alpha virt. eigenvalues -- 0.54000 0.55508 0.56524 0.58788 0.58990 Alpha virt. eigenvalues -- 0.59076 0.60011 0.60337 0.61549 0.64910 Alpha virt. eigenvalues -- 0.65132 0.72301 0.73480 0.75361 0.77288 Alpha virt. eigenvalues -- 0.82639 0.83087 0.83920 0.84667 0.88244 Alpha virt. eigenvalues -- 0.90003 0.91577 0.94462 0.94796 1.01806 Alpha virt. eigenvalues -- 1.02810 1.09156 1.11038 1.15356 1.15474 Alpha virt. eigenvalues -- 1.22198 1.24800 1.31137 1.40640 1.41350 Alpha virt. eigenvalues -- 1.43050 1.47310 1.48298 1.50553 1.55502 Alpha virt. eigenvalues -- 1.75558 1.78914 1.82663 1.87868 1.96592 Alpha virt. eigenvalues -- 1.97132 2.06004 2.06486 2.13503 2.13761 Alpha virt. eigenvalues -- 2.14427 2.15581 2.28743 2.30189 2.31162 Alpha virt. eigenvalues -- 2.52694 2.55663 2.64192 2.66344 2.70373 Alpha virt. eigenvalues -- 2.71748 2.72746 2.76558 3.01259 3.36941 Alpha virt. eigenvalues -- 3.91974 4.08245 4.10716 4.12737 4.31970 Alpha virt. eigenvalues -- 4.33023 4.65285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.842898 0.533443 -0.028398 -0.041174 -0.028356 0.553121 2 C 0.533443 4.934247 0.518945 -0.024694 -0.042839 -0.034890 3 C -0.028398 0.518945 4.934828 0.541588 -0.030334 -0.038688 4 C -0.041174 -0.024694 0.541588 4.892444 0.550740 -0.032790 5 C -0.028356 -0.042839 -0.030334 0.550740 4.835008 0.548970 6 C 0.553121 -0.034890 -0.038688 -0.032790 0.548970 4.861511 7 H -0.044249 0.005057 0.000623 0.004991 -0.044346 0.357796 8 H 0.358023 -0.042306 0.004878 0.000664 0.004723 -0.043814 9 H 0.004666 0.000763 0.005320 -0.043970 0.359114 -0.044535 10 H 0.000466 0.004832 -0.047597 0.361255 -0.040101 0.004597 11 H -0.039196 0.362614 -0.050468 0.004364 0.000596 0.004727 12 S 0.005041 -0.058152 0.263703 -0.058286 0.004666 0.000762 13 H 0.000402 -0.002008 -0.017633 0.002427 -0.000122 0.000004 7 8 9 10 11 12 1 C -0.044249 0.358023 0.004666 0.000466 -0.039196 0.005041 2 C 0.005057 -0.042306 0.000763 0.004832 0.362614 -0.058152 3 C 0.000623 0.004878 0.005320 -0.047597 -0.050468 0.263703 4 C 0.004991 0.000664 -0.043970 0.361255 0.004364 -0.058286 5 C -0.044346 0.004723 0.359114 -0.040101 0.000596 0.004666 6 C 0.357796 -0.043814 -0.044535 0.004597 0.004727 0.000762 7 H 0.612358 -0.005801 -0.005776 -0.000173 -0.000180 0.000019 8 H -0.005801 0.602736 -0.000195 0.000015 -0.006253 -0.000201 9 H -0.005776 -0.000195 0.602525 -0.005953 0.000015 -0.000218 10 H -0.000173 0.000015 -0.005953 0.578241 -0.000173 -0.001626 11 H -0.000180 -0.006253 0.000015 -0.000173 0.595776 -0.007669 12 S 0.000019 -0.000201 -0.000218 -0.001626 -0.007669 15.607319 13 H 0.000000 -0.000008 0.000001 0.000030 0.004019 0.256289 13 1 C 0.000402 2 C -0.002008 3 C -0.017633 4 C 0.002427 5 C -0.000122 6 C 0.000004 7 H 0.000000 8 H -0.000008 9 H 0.000001 10 H 0.000030 11 H 0.004019 12 S 0.256289 13 H 0.657917 Mulliken atomic charges: 1 1 C -0.116687 2 C -0.155012 3 C -0.056768 4 C -0.157558 5 C -0.117718 6 C -0.136771 7 H 0.119682 8 H 0.127538 9 H 0.128244 10 H 0.146189 11 H 0.131827 12 S -0.011646 13 H 0.098682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010851 2 C -0.023186 3 C -0.056768 4 C -0.011369 5 C 0.010526 6 C -0.017089 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.087036 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.049808 2 C -0.142848 3 C 0.314748 4 C -0.130588 5 C 0.058386 6 C -0.091456 7 H 0.008994 8 H 0.006972 9 H 0.008517 10 H 0.038885 11 H 0.023403 12 S -0.157554 13 H 0.012732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056781 2 C -0.119445 3 C 0.314748 4 C -0.091703 5 C 0.066904 6 C -0.082463 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.144822 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3904 Y= 0.9014 Z= -0.0001 Tot= 0.9823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8330 YY= -42.0727 ZZ= -52.6821 XY= 3.0114 XZ= -0.0008 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0296 YY= 4.7899 ZZ= -5.8195 XY= 3.0114 XZ= -0.0008 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1637 YYY= 0.8403 ZZZ= -0.0003 XYY= 1.6540 XXY= 8.7074 XXZ= -0.0004 XZZ= 1.0417 YZZ= 0.3396 YYZ= -0.0001 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.3204 YYYY= -286.4791 ZZZZ= -59.6035 XXXY= 25.7797 XXXZ= 0.0189 YYYX= 4.1094 YYYZ= 0.0098 ZZZX= 0.0312 ZZZY= 0.0166 XXYY= -183.7164 XXZZ= -177.2573 YYZZ= -67.1666 XXYZ= -0.0005 YYXZ= 0.0076 ZZXY= 1.2300 N-N= 3.180314784902D+02 E-N=-2.119609143952D+03 KE= 6.268395613737D+02 Exact polarizability: 109.595 1.289 81.409 -0.005 -0.006 30.187 Approx polarizability: 171.131 1.645 140.548 -0.009 -0.011 45.298 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136539 -0.000058595 0.000000035 2 6 -0.000493359 0.000395228 -0.000000086 3 6 0.001792043 -0.000022405 -0.000000060 4 6 -0.000345481 -0.000219125 -0.000000053 5 6 0.000045152 0.000176797 -0.000000031 6 6 0.000063126 -0.000068605 -0.000000064 7 1 -0.000246636 -0.000000148 0.000000039 8 1 -0.000027798 0.000145164 0.000000048 9 1 -0.000010010 -0.000153357 0.000000009 10 1 0.000014546 0.000136824 0.000000017 11 1 -0.000041447 -0.000149210 0.000000074 12 16 -0.000897965 -0.000072607 0.000000011 13 1 0.000011292 -0.000109961 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792043 RMS 0.000351408 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 318.0314784902 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) = -630.433602669 A.U. after 10 cycles Convg = 0.4375D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 73.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88859 -10.23036 -10.19930 -10.19748 -10.19502 Alpha occ. eigenvalues -- -10.19419 -10.19097 -7.95182 -5.91694 -5.91291 Alpha occ. eigenvalues -- -5.90639 -0.86388 -0.78753 -0.75043 -0.70625 Alpha occ. eigenvalues -- -0.61238 -0.59253 -0.51837 -0.46992 -0.45675 Alpha occ. eigenvalues -- -0.42842 -0.42227 -0.37790 -0.37699 -0.35093 Alpha occ. eigenvalues -- -0.33496 -0.29664 -0.25537 -0.21840 Alpha virt. eigenvalues -- -0.00505 -0.00302 0.01404 0.06885 0.10590 Alpha virt. eigenvalues -- 0.13780 0.15191 0.15789 0.17717 0.18930 Alpha virt. eigenvalues -- 0.25683 0.28901 0.29705 0.30473 0.33528 Alpha virt. eigenvalues -- 0.36727 0.36913 0.37709 0.46573 0.52538 Alpha virt. eigenvalues -- 0.54178 0.55700 0.56689 0.58979 0.59167 Alpha virt. eigenvalues -- 0.59267 0.60093 0.60757 0.61803 0.65034 Alpha virt. eigenvalues -- 0.65341 0.72527 0.72887 0.75244 0.76917 Alpha virt. eigenvalues -- 0.82527 0.83606 0.84305 0.84930 0.88044 Alpha virt. eigenvalues -- 0.89963 0.91979 0.94795 0.94897 1.01657 Alpha virt. eigenvalues -- 1.02921 1.09397 1.11291 1.14946 1.15589 Alpha virt. eigenvalues -- 1.22262 1.24978 1.31014 1.40855 1.41526 Alpha virt. eigenvalues -- 1.43270 1.47480 1.48545 1.50761 1.55549 Alpha virt. eigenvalues -- 1.75742 1.79097 1.82810 1.88144 1.96778 Alpha virt. eigenvalues -- 1.97304 2.06184 2.06651 2.13689 2.13946 Alpha virt. eigenvalues -- 2.14603 2.15776 2.28918 2.30381 2.31351 Alpha virt. eigenvalues -- 2.52883 2.55861 2.64384 2.66515 2.70554 Alpha virt. eigenvalues -- 2.71928 2.72940 2.76754 3.01446 3.37130 Alpha virt. eigenvalues -- 3.91614 4.08489 4.10911 4.12839 4.32162 Alpha virt. eigenvalues -- 4.33184 4.65472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844304 0.533103 -0.028133 -0.041143 -0.028837 0.553247 2 C 0.533103 4.937625 0.519970 -0.024491 -0.042801 -0.034513 3 C -0.028133 0.519970 4.941378 0.540960 -0.030546 -0.038818 4 C -0.041143 -0.024491 0.540960 4.889624 0.551438 -0.033163 5 C -0.028837 -0.042801 -0.030546 0.551438 4.827984 0.549277 6 C 0.553247 -0.034513 -0.038818 -0.033163 0.549277 4.855577 7 H -0.043871 0.004939 0.000641 0.004877 -0.041955 0.359570 8 H 0.357628 -0.044192 0.004958 0.000650 0.004757 -0.042865 9 H 0.004514 0.000789 0.005169 -0.042628 0.361359 -0.042303 10 H 0.000486 0.004720 -0.048560 0.362010 -0.038029 0.004538 11 H -0.040429 0.360785 -0.052518 0.004455 0.000558 0.004858 12 S 0.005172 -0.059404 0.260481 -0.057595 0.004733 0.000732 13 H 0.000394 -0.001941 -0.018126 0.002398 -0.000123 0.000006 7 8 9 10 11 12 1 C -0.043871 0.357628 0.004514 0.000486 -0.040429 0.005172 2 C 0.004939 -0.044192 0.000789 0.004720 0.360785 -0.059404 3 C 0.000641 0.004958 0.005169 -0.048560 -0.052518 0.260481 4 C 0.004877 0.000650 -0.042628 0.362010 0.004455 -0.057595 5 C -0.041955 0.004757 0.361359 -0.038029 0.000558 0.004733 6 C 0.359570 -0.042865 -0.042303 0.004538 0.004858 0.000732 7 H 0.595227 -0.005704 -0.005467 -0.000169 -0.000179 0.000019 8 H -0.005704 0.607524 -0.000191 0.000015 -0.006479 -0.000205 9 H -0.005467 -0.000191 0.580186 -0.005726 0.000015 -0.000220 10 H -0.000169 0.000015 -0.005726 0.570858 -0.000175 -0.001715 11 H -0.000179 -0.006479 0.000015 -0.000175 0.614577 -0.008099 12 S 0.000019 -0.000205 -0.000220 -0.001715 -0.008099 15.623393 13 H 0.000000 -0.000009 0.000001 0.000032 0.004244 0.250750 13 1 C 0.000394 2 C -0.001941 3 C -0.018126 4 C 0.002398 5 C -0.000123 6 C 0.000006 7 H 0.000000 8 H -0.000009 9 H 0.000001 10 H 0.000032 11 H 0.004244 12 S 0.250750 13 H 0.675888 Mulliken atomic charges: 1 1 C -0.116434 2 C -0.154589 3 C -0.056856 4 C -0.157394 5 C -0.117817 6 C -0.136142 7 H 0.132072 8 H 0.124114 9 H 0.144501 10 H 0.151714 11 H 0.118387 12 S -0.018041 13 H 0.086485 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007680 2 C -0.036202 3 C -0.056856 4 C -0.005680 5 C 0.026684 6 C -0.004070 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.068444 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.043213 2 C -0.139594 3 C 0.305363 4 C -0.126260 5 C 0.056695 6 C -0.083369 7 H 0.019282 8 H 0.004264 9 H 0.021974 10 H 0.043021 11 H 0.013823 12 S -0.158933 13 H 0.000521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047477 2 C -0.125771 3 C 0.305363 4 C -0.083239 5 C 0.078668 6 C -0.064087 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.158411 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.0715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9213 Y= 0.5041 Z= 0.0000 Tot= 1.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6861 YY= -42.0472 ZZ= -52.6973 XY= 3.1474 XZ= -0.0008 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1241 YY= 4.7630 ZZ= -5.8871 XY= 3.1474 XZ= -0.0008 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2200 YYY= -1.2136 ZZZ= -0.0002 XYY= 0.7340 XXY= 7.3790 XXZ= -0.0001 XZZ= 0.6787 YZZ= 0.1316 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.6122 YYYY= -286.1774 ZZZZ= -59.6670 XXXY= 26.5328 XXXZ= 0.0186 YYYX= 5.2886 YYYZ= 0.0097 ZZZX= 0.0311 ZZZY= 0.0165 XXYY= -183.0882 XXZZ= -177.2838 YYZZ= -67.1511 XXYZ= -0.0006 YYXZ= 0.0075 ZZXY= 1.3552 N-N= 3.180314784902D+02 E-N=-2.119617859855D+03 KE= 6.268389168075D+02 Exact polarizability: 108.892 1.295 81.429 -0.005 -0.006 30.208 Approx polarizability: 169.526 1.795 140.731 -0.009 -0.011 45.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011185 -0.000252570 0.000000097 2 6 0.000021015 0.000040730 -0.000000035 3 6 -0.000115101 -0.000070367 0.000000069 4 6 0.000424593 -0.000038072 -0.000000081 5 6 -0.000268808 -0.000132066 0.000000059 6 6 0.000037097 0.000177292 -0.000000047 7 1 0.000000157 -0.000115850 -0.000000003 8 1 -0.000162439 0.000137926 0.000000021 9 1 0.000130302 0.000125264 -0.000000073 10 1 -0.000179999 0.000074517 -0.000000004 11 1 0.000138528 0.000069376 -0.000000004 12 16 0.000113617 -0.000230438 0.000000005 13 1 -0.000150146 0.000214258 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424593 RMS 0.000131692 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 318.0314784902 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) = -630.434933736 A.U. after 10 cycles Convg = 0.4419D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 73.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88783 -10.23017 -10.19742 -10.19671 -10.19664 Alpha occ. eigenvalues -- -10.19471 -10.19084 -7.95119 -5.91626 -5.91229 Alpha occ. eigenvalues -- -5.90582 -0.86368 -0.78712 -0.75030 -0.70576 Alpha occ. eigenvalues -- -0.61220 -0.59223 -0.51812 -0.47004 -0.45599 Alpha occ. eigenvalues -- -0.42803 -0.42163 -0.37773 -0.37743 -0.35097 Alpha occ. eigenvalues -- -0.33479 -0.29647 -0.25527 -0.21827 Alpha virt. eigenvalues -- -0.00493 -0.00289 0.01502 0.07024 0.10679 Alpha virt. eigenvalues -- 0.13751 0.15200 0.15932 0.17858 0.18604 Alpha virt. eigenvalues -- 0.25587 0.28894 0.29846 0.30471 0.33625 Alpha virt. eigenvalues -- 0.36715 0.36731 0.37729 0.46571 0.52557 Alpha virt. eigenvalues -- 0.54205 0.55759 0.56678 0.58964 0.59165 Alpha virt. eigenvalues -- 0.59275 0.60110 0.60774 0.61805 0.65077 Alpha virt. eigenvalues -- 0.65326 0.72530 0.73183 0.75291 0.76938 Alpha virt. eigenvalues -- 0.82870 0.83259 0.84371 0.84857 0.88066 Alpha virt. eigenvalues -- 0.89941 0.91966 0.94689 0.95054 1.01683 Alpha virt. eigenvalues -- 1.02941 1.09409 1.11291 1.15152 1.15633 Alpha virt. eigenvalues -- 1.22277 1.24991 1.31062 1.40869 1.41529 Alpha virt. eigenvalues -- 1.43280 1.47499 1.48553 1.50769 1.55571 Alpha virt. eigenvalues -- 1.75755 1.79111 1.82834 1.88160 1.96802 Alpha virt. eigenvalues -- 1.97293 2.06197 2.06675 2.13706 2.13961 Alpha virt. eigenvalues -- 2.14617 2.15787 2.28934 2.30392 2.31364 Alpha virt. eigenvalues -- 2.52891 2.55871 2.64397 2.66528 2.70566 Alpha virt. eigenvalues -- 2.71951 2.72947 2.76773 3.01461 3.37144 Alpha virt. eigenvalues -- 3.91649 4.08496 4.10922 4.12862 4.32175 Alpha virt. eigenvalues -- 4.33202 4.65484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835545 0.535007 -0.028741 -0.041411 -0.028688 0.553209 2 C 0.535007 4.929625 0.519772 -0.023887 -0.042928 -0.035154 3 C -0.028741 0.519772 4.939179 0.542850 -0.030116 -0.038804 4 C -0.041411 -0.023887 0.542850 4.894437 0.550341 -0.032435 5 C -0.028688 -0.042928 -0.030116 0.550341 4.836362 0.549246 6 C 0.553209 -0.035154 -0.038804 -0.032435 0.549246 4.855607 7 H -0.041871 0.004945 0.000642 0.004873 -0.043954 0.359558 8 H 0.360363 -0.041064 0.004732 0.000696 0.004567 -0.041589 9 H 0.004703 0.000747 0.005392 -0.045868 0.358704 -0.043578 10 H 0.000429 0.004923 -0.049788 0.359812 -0.041387 0.004733 11 H -0.037207 0.363395 -0.051269 0.004277 0.000609 0.004669 12 S 0.005180 -0.059105 0.259716 -0.058603 0.004773 0.000733 13 H 0.000369 -0.001444 -0.018514 0.002326 -0.000115 0.000004 7 8 9 10 11 12 1 C -0.041871 0.360363 0.004703 0.000429 -0.037207 0.005180 2 C 0.004945 -0.041064 0.000747 0.004923 0.363395 -0.059105 3 C 0.000642 0.004732 0.005392 -0.049788 -0.051269 0.259716 4 C 0.004873 0.000696 -0.045868 0.359812 0.004277 -0.058603 5 C -0.043954 0.004567 0.358704 -0.041387 0.000609 0.004773 6 C 0.359558 -0.041589 -0.043578 0.004733 0.004669 0.000733 7 H 0.595265 -0.005490 -0.005679 -0.000173 -0.000175 0.000019 8 H -0.005490 0.580403 -0.000191 0.000015 -0.006010 -0.000202 9 H -0.005679 -0.000191 0.607386 -0.006173 0.000015 -0.000227 10 H -0.000173 0.000015 -0.006173 0.597001 -0.000175 -0.001745 11 H -0.000175 -0.006010 0.000015 -0.000175 0.588403 -0.007856 12 S 0.000019 -0.000202 -0.000227 -0.001745 -0.007856 15.634014 13 H 0.000000 -0.000008 0.000001 0.000031 0.003963 0.259980 13 1 C 0.000369 2 C -0.001444 3 C -0.018514 4 C 0.002326 5 C -0.000115 6 C 0.000004 7 H 0.000000 8 H -0.000008 9 H 0.000001 10 H 0.000031 11 H 0.003963 12 S 0.259980 13 H 0.649380 Mulliken atomic charges: 1 1 C -0.116886 2 C -0.154832 3 C -0.055051 4 C -0.157408 5 C -0.117414 6 C -0.136200 7 H 0.132041 8 H 0.143775 9 H 0.124768 10 H 0.132497 11 H 0.137360 12 S -0.036678 13 H 0.104027 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026890 2 C -0.017472 3 C -0.055051 4 C -0.024910 5 C 0.007354 6 C -0.004159 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.067349 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.048105 2 C -0.138442 3 C 0.305716 4 C -0.127267 5 C 0.052158 6 C -0.083772 7 H 0.019239 8 H 0.020389 9 H 0.005668 10 H 0.028921 11 H 0.027345 12 S -0.174797 13 H 0.016737 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068494 2 C -0.111097 3 C 0.305716 4 C -0.098346 5 C 0.057826 6 C -0.064533 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.158060 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.0224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9089 Y= 1.2862 Z= -0.0001 Tot= 1.5749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6581 YY= -41.9955 ZZ= -52.7110 XY= 2.8392 XZ= -0.0008 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1301 YY= 4.7927 ZZ= -5.9228 XY= 2.8392 XZ= -0.0008 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0842 YYY= 2.8345 ZZZ= -0.0003 XYY= 0.8797 XXY= 9.9854 XXZ= -0.0003 XZZ= 0.6490 YZZ= 0.5545 YYZ= -0.0002 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.3696 YYYY= -285.8905 ZZZZ= -59.7134 XXXY= 24.9470 XXXZ= 0.0189 YYYX= 2.7293 YYYZ= 0.0098 ZZZX= 0.0313 ZZZY= 0.0166 XXYY= -182.7059 XXZZ= -177.3710 YYZZ= -67.1518 XXYZ= -0.0006 YYXZ= 0.0077 ZZXY= 1.1220 N-N= 3.180314784902D+02 E-N=-2.119635324617D+03 KE= 6.268376412776D+02 Exact polarizability: 108.886 1.289 81.401 -0.005 -0.006 30.210 Approx polarizability: 169.494 1.599 140.612 -0.008 -0.011 45.325 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094834 0.000251368 0.000000005 2 6 0.000285335 0.000208205 -0.000000132 3 6 -0.000166053 -0.000454371 0.000000118 4 6 0.000115698 0.000188941 -0.000000141 5 6 -0.000125192 0.000364781 -0.000000052 6 6 0.000023031 -0.000371153 -0.000000037 7 1 0.000000574 0.000113464 0.000000021 8 1 0.000111721 -0.000136411 0.000000085 9 1 -0.000158449 -0.000143708 0.000000028 10 1 0.000119658 -0.000054841 0.000000044 11 1 -0.000205596 -0.000105383 0.000000092 12 16 -0.000088742 0.000367320 -0.000000109 13 1 0.000182849 -0.000228213 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454371 RMS 0.000172152 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 318.0314784902 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) = -630.434176804 A.U. after 8 cycles Convg = 0.4659D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 73.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88821 -10.23026 -10.19796 -10.19621 -10.19609 Alpha occ. eigenvalues -- -10.19544 -10.19090 -7.95150 -5.91659 -5.91260 Alpha occ. eigenvalues -- -5.90610 -0.86376 -0.78731 -0.75035 -0.70599 Alpha occ. eigenvalues -- -0.61227 -0.59237 -0.51821 -0.46996 -0.45635 Alpha occ. eigenvalues -- -0.42823 -0.42194 -0.37780 -0.37721 -0.35099 Alpha occ. eigenvalues -- -0.33488 -0.29654 -0.25533 -0.21833 Alpha virt. eigenvalues -- -0.00497 -0.00295 0.01457 0.06959 0.10681 Alpha virt. eigenvalues -- 0.13748 0.15195 0.15878 0.17915 0.18598 Alpha virt. eigenvalues -- 0.25637 0.28898 0.29780 0.30461 0.33569 Alpha virt. eigenvalues -- 0.36679 0.36875 0.37720 0.46573 0.52546 Alpha virt. eigenvalues -- 0.54196 0.55735 0.56684 0.58983 0.59174 Alpha virt. eigenvalues -- 0.59264 0.60090 0.60775 0.61792 0.65058 Alpha virt. eigenvalues -- 0.65333 0.72524 0.73035 0.75270 0.76927 Alpha virt. eigenvalues -- 0.82824 0.83315 0.84372 0.84862 0.88055 Alpha virt. eigenvalues -- 0.89963 0.91956 0.94789 0.94927 1.01673 Alpha virt. eigenvalues -- 1.02928 1.09404 1.11294 1.15049 1.15608 Alpha virt. eigenvalues -- 1.22270 1.24986 1.31038 1.40864 1.41528 Alpha virt. eigenvalues -- 1.43275 1.47492 1.48550 1.50764 1.55561 Alpha virt. eigenvalues -- 1.75750 1.79105 1.82823 1.88154 1.96790 Alpha virt. eigenvalues -- 1.97299 2.06191 2.06663 2.13698 2.13955 Alpha virt. eigenvalues -- 2.14611 2.15782 2.28927 2.30388 2.31358 Alpha virt. eigenvalues -- 2.52888 2.55867 2.64391 2.66522 2.70561 Alpha virt. eigenvalues -- 2.71940 2.72944 2.76764 3.01453 3.37138 Alpha virt. eigenvalues -- 3.91632 4.08500 4.10912 4.12851 4.32170 Alpha virt. eigenvalues -- 4.33193 4.65478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839820 0.534049 -0.028431 -0.041279 -0.028759 0.553261 2 C 0.534049 4.933556 0.519877 -0.024170 -0.042866 -0.034831 3 C -0.028431 0.519877 4.940312 0.541910 -0.030326 -0.038821 4 C -0.041279 -0.024170 0.541910 4.891970 0.550886 -0.032797 5 C -0.028759 -0.042866 -0.030326 0.550886 4.832067 0.549294 6 C 0.553261 -0.034831 -0.038821 -0.032797 0.549294 4.855547 7 H -0.042873 0.004942 0.000641 0.004875 -0.042956 0.359565 8 H 0.359092 -0.042605 0.004844 0.000674 0.004661 -0.042227 9 H 0.004608 0.000769 0.005279 -0.044224 0.360127 -0.042941 10 H 0.000458 0.004821 -0.049177 0.361000 -0.039682 0.004634 11 H -0.038794 0.362180 -0.051896 0.004365 0.000584 0.004762 12 S 0.005178 -0.059274 0.260058 -0.058125 0.004754 0.000732 13 H 0.000381 -0.001690 -0.018309 0.002364 -0.000119 0.000005 7 8 9 10 11 12 1 C -0.042873 0.359092 0.004608 0.000458 -0.038794 0.005178 2 C 0.004942 -0.042605 0.000769 0.004821 0.362180 -0.059274 3 C 0.000641 0.004844 0.005279 -0.049177 -0.051896 0.260058 4 C 0.004875 0.000674 -0.044224 0.361000 0.004365 -0.058125 5 C -0.042956 0.004661 0.360127 -0.039682 0.000584 0.004754 6 C 0.359565 -0.042227 -0.042941 0.004634 0.004762 0.000732 7 H 0.595254 -0.005595 -0.005571 -0.000171 -0.000177 0.000019 8 H -0.005595 0.593779 -0.000191 0.000015 -0.006240 -0.000203 9 H -0.005571 -0.000191 0.593604 -0.005945 0.000015 -0.000223 10 H -0.000171 0.000015 -0.005945 0.583759 -0.000175 -0.001733 11 H -0.000177 -0.006240 0.000015 -0.000175 0.601322 -0.007978 12 S 0.000019 -0.000203 -0.000223 -0.001733 -0.007978 15.628780 13 H 0.000000 -0.000008 0.000001 0.000032 0.004101 0.255405 13 1 C 0.000381 2 C -0.001690 3 C -0.018309 4 C 0.002364 5 C -0.000119 6 C 0.000005 7 H 0.000000 8 H -0.000008 9 H 0.000001 10 H 0.000032 11 H 0.004101 12 S 0.255405 13 H 0.662563 Mulliken atomic charges: 1 1 C -0.116710 2 C -0.154756 3 C -0.055961 4 C -0.157449 5 C -0.117666 6 C -0.136184 7 H 0.132048 8 H 0.134005 9 H 0.134693 10 H 0.142164 11 H 0.127930 12 S -0.027389 13 H 0.095275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017295 2 C -0.026826 3 C -0.055961 4 C -0.015285 5 C 0.017027 6 C -0.004136 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.067886 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.045637 2 C -0.139039 3 C 0.305533 4 C -0.126786 5 C 0.054404 6 C -0.083598 7 H 0.019252 8 H 0.012369 9 H 0.013862 10 H 0.036003 11 H 0.020614 12 S -0.166898 13 H 0.008647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058005 2 C -0.118425 3 C 0.305533 4 C -0.090783 5 C 0.068265 6 C -0.064346 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.158251 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.0447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9151 Y= 0.8952 Z= -0.1451 Tot= 1.2884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6719 YY= -42.0183 ZZ= -52.7043 XY= 2.9934 XZ= -0.0229 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1263 YY= 4.7798 ZZ= -5.9062 XY= 2.9934 XZ= -0.0229 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1535 YYY= 0.8109 ZZZ= -0.2194 XYY= 0.8049 XXY= 8.6827 XXZ= -0.5208 XZZ= 0.6635 YZZ= 0.3431 YYZ= -0.1788 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.4897 YYYY= -286.0014 ZZZZ= -59.6912 XXXY= 25.7413 XXXZ= -0.2224 YYYX= 4.0097 YYYZ= 0.0112 ZZZX= -0.0937 ZZZY= 0.0144 XXYY= -182.8843 XXZZ= -177.3285 YYZZ= -67.1500 XXYZ= -0.0017 YYXZ= 0.0997 ZZXY= 1.2385 N-N= 3.180314784902D+02 E-N=-2.119626815393D+03 KE= 6.268382518725D+02 Exact polarizability: 108.888 1.292 81.411 0.017 -0.007 30.209 Approx polarizability: 169.510 1.697 140.663 -0.005 -0.003 45.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039368 0.000000234 0.000157557 2 6 0.000150269 0.000123706 0.000240180 3 6 -0.000141960 -0.000262383 -0.000016414 4 6 0.000267210 0.000075955 0.000230978 5 6 -0.000194298 0.000115400 0.000167898 6 6 0.000032149 -0.000096644 0.000241959 7 1 0.000000209 -0.000001169 -0.000219423 8 1 -0.000020423 -0.000012914 -0.000209278 9 1 -0.000009035 0.000004519 -0.000208829 10 1 -0.000034350 0.000022923 -0.000222192 11 1 -0.000037337 -0.000030470 -0.000210806 12 16 0.000013585 0.000085194 0.000325447 13 1 0.000013350 -0.000024352 -0.000277078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325447 RMS 0.000153162 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0314784902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 318.0314784902 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) = -630.434176758 A.U. after 8 cycles Convg = 0.4576D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 121 NOA= 29 NOB= 29 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 73.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88821 -10.23026 -10.19796 -10.19621 -10.19609 Alpha occ. eigenvalues -- -10.19544 -10.19089 -7.95150 -5.91660 -5.91260 Alpha occ. eigenvalues -- -5.90610 -0.86376 -0.78731 -0.75035 -0.70599 Alpha occ. eigenvalues -- -0.61227 -0.59237 -0.51821 -0.46996 -0.45635 Alpha occ. eigenvalues -- -0.42823 -0.42194 -0.37780 -0.37721 -0.35099 Alpha occ. eigenvalues -- -0.33488 -0.29654 -0.25533 -0.21833 Alpha virt. eigenvalues -- -0.00497 -0.00295 0.01457 0.06959 0.10681 Alpha virt. eigenvalues -- 0.13748 0.15195 0.15878 0.17915 0.18598 Alpha virt. eigenvalues -- 0.25637 0.28898 0.29780 0.30461 0.33569 Alpha virt. eigenvalues -- 0.36679 0.36875 0.37720 0.46573 0.52546 Alpha virt. eigenvalues -- 0.54196 0.55735 0.56684 0.58983 0.59174 Alpha virt. eigenvalues -- 0.59264 0.60090 0.60775 0.61792 0.65058 Alpha virt. eigenvalues -- 0.65333 0.72524 0.73035 0.75270 0.76927 Alpha virt. eigenvalues -- 0.82824 0.83315 0.84372 0.84862 0.88055 Alpha virt. eigenvalues -- 0.89963 0.91956 0.94789 0.94927 1.01673 Alpha virt. eigenvalues -- 1.02928 1.09404 1.11294 1.15049 1.15608 Alpha virt. eigenvalues -- 1.22270 1.24986 1.31038 1.40864 1.41528 Alpha virt. eigenvalues -- 1.43275 1.47492 1.48550 1.50764 1.55561 Alpha virt. eigenvalues -- 1.75750 1.79105 1.82823 1.88154 1.96790 Alpha virt. eigenvalues -- 1.97299 2.06191 2.06663 2.13699 2.13955 Alpha virt. eigenvalues -- 2.14611 2.15782 2.28927 2.30388 2.31358 Alpha virt. eigenvalues -- 2.52888 2.55867 2.64391 2.66522 2.70561 Alpha virt. eigenvalues -- 2.71940 2.72944 2.76764 3.01453 3.37138 Alpha virt. eigenvalues -- 3.91632 4.08500 4.10912 4.12851 4.32170 Alpha virt. eigenvalues -- 4.33193 4.65478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839821 0.534049 -0.028431 -0.041279 -0.028759 0.553261 2 C 0.534049 4.933557 0.519877 -0.024170 -0.042866 -0.034831 3 C -0.028431 0.519877 4.940313 0.541910 -0.030326 -0.038821 4 C -0.041279 -0.024170 0.541910 4.891970 0.550886 -0.032797 5 C -0.028759 -0.042866 -0.030326 0.550886 4.832066 0.549294 6 C 0.553261 -0.034831 -0.038821 -0.032797 0.549294 4.855546 7 H -0.042873 0.004942 0.000641 0.004875 -0.042956 0.359566 8 H 0.359091 -0.042605 0.004844 0.000674 0.004661 -0.042227 9 H 0.004608 0.000769 0.005279 -0.044224 0.360128 -0.042941 10 H 0.000458 0.004821 -0.049177 0.361000 -0.039681 0.004634 11 H -0.038794 0.362179 -0.051897 0.004365 0.000584 0.004762 12 S 0.005178 -0.059275 0.260058 -0.058125 0.004754 0.000732 13 H 0.000381 -0.001690 -0.018309 0.002364 -0.000119 0.000005 7 8 9 10 11 12 1 C -0.042873 0.359091 0.004608 0.000458 -0.038794 0.005178 2 C 0.004942 -0.042605 0.000769 0.004821 0.362179 -0.059275 3 C 0.000641 0.004844 0.005279 -0.049177 -0.051897 0.260058 4 C 0.004875 0.000674 -0.044224 0.361000 0.004365 -0.058125 5 C -0.042956 0.004661 0.360128 -0.039681 0.000584 0.004754 6 C 0.359566 -0.042227 -0.042941 0.004634 0.004762 0.000732 7 H 0.595251 -0.005595 -0.005571 -0.000171 -0.000177 0.000019 8 H -0.005595 0.593781 -0.000191 0.000015 -0.006240 -0.000203 9 H -0.005571 -0.000191 0.593599 -0.005945 0.000015 -0.000223 10 H -0.000171 0.000015 -0.005945 0.583757 -0.000175 -0.001733 11 H -0.000177 -0.006240 0.000015 -0.000175 0.601326 -0.007978 12 S 0.000019 -0.000203 -0.000223 -0.001733 -0.007978 15.628782 13 H 0.000000 -0.000008 0.000001 0.000032 0.004101 0.255404 13 1 C 0.000381 2 C -0.001690 3 C -0.018309 4 C 0.002364 5 C -0.000119 6 C 0.000005 7 H 0.000000 8 H -0.000008 9 H 0.000001 10 H 0.000032 11 H 0.004101 12 S 0.255404 13 H 0.662566 Mulliken atomic charges: 1 1 C -0.116710 2 C -0.154756 3 C -0.055961 4 C -0.157449 5 C -0.117666 6 C -0.136184 7 H 0.132050 8 H 0.134003 9 H 0.134696 10 H 0.142166 11 H 0.127928 12 S -0.027389 13 H 0.095273 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017293 2 C -0.026829 3 C -0.055961 4 C -0.015283 5 C 0.017030 6 C -0.004134 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.067884 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.045636 2 C -0.139038 3 C 0.305532 4 C -0.126785 5 C 0.054404 6 C -0.083597 7 H 0.019254 8 H 0.012367 9 H 0.013864 10 H 0.036004 11 H 0.020612 12 S -0.166897 13 H 0.008644 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058003 2 C -0.118426 3 C 0.305532 4 C -0.090781 5 C 0.068268 6 C -0.064343 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.158253 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.0446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9152 Y= 0.8951 Z= 0.1451 Tot= 1.2884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6718 YY= -42.0183 ZZ= -52.7043 XY= 2.9935 XZ= 0.0214 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1263 YY= 4.7798 ZZ= -5.9062 XY= 2.9935 XZ= 0.0214 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1540 YYY= 0.8105 ZZZ= 0.2189 XYY= 0.8048 XXY= 8.6825 XXZ= 0.5204 XZZ= 0.6633 YZZ= 0.3430 YYZ= 0.1787 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.4893 YYYY= -286.0014 ZZZZ= -59.6913 XXXY= 25.7415 XXXZ= 0.2599 YYYX= 4.0099 YYYZ= 0.0084 ZZZX= 0.1561 ZZZY= 0.0187 XXYY= -182.8843 XXZZ= -177.3285 YYZZ= -67.1499 XXYZ= 0.0004 YYXZ= -0.0845 ZZXY= 1.2386 N-N= 3.180314784902D+02 E-N=-2.119626816041D+03 KE= 6.268382518338D+02 Exact polarizability: 108.888 1.292 81.411 -0.028 -0.005 30.209 Approx polarizability: 169.510 1.697 140.663 -0.012 -0.019 45.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039424 0.000000139 -0.000157460 2 6 0.000150300 0.000123603 -0.000240351 3 6 -0.000142203 -0.000262392 0.000016600 4 6 0.000267272 0.000075908 -0.000231196 5 6 -0.000194359 0.000115305 -0.000167885 6 6 0.000032120 -0.000096663 -0.000242042 7 1 0.000000272 -0.000001141 0.000219442 8 1 -0.000020427 -0.000012847 0.000209385 9 1 -0.000008970 0.000004627 0.000208783 10 1 -0.000034361 0.000022982 0.000222231 11 1 -0.000037264 -0.000030375 0.000210895 12 16 0.000013688 0.000085086 -0.000325556 13 1 0.000013355 -0.000024234 0.000277155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325556 RMS 0.000153200 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= 2 J= 1 Difference= 5.7798316740D-04 Isotropic polarizability= 73.51 Bohr**3. 1 2 3 1 0.108898D+03 2 0.129180D+01 0.814118D+02 3 -0.543479D-02 -0.617629D-02 0.302094D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1175181361D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 3.4013590485D-03 Max difference in off-diagonal hyperpolarizabilities= 1.5855883102D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.355921D+03 K= 2 block: 1 2 1 0.156271D+01 2 0.149537D+01 0.721526D+01 K= 3 block: 1 2 3 1 0.254618D-01 2 0.121527D-02 -0.103339D-02 3 0.119139D+02 -0.604782D+00 -0.219134D-02 Full mass-weighted force constant matrix: Low frequencies --- -5.6328 0.0025 0.0038 0.0039 9.4418 20.5662 Low frequencies --- 111.8869 187.3624 278.0719 Diagonal vibrational polarizability: 2.9917914 0.6671147 48.7783926 Diagonal vibrational hyperpolarizability: 24.3276220 -3.9211037 -0.0944351 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 -- 111.7661 187.3593 278.0711 Red. masses -- 1.1473 3.6740 4.5947 Frc consts -- 0.0084 0.0760 0.2093 IR Inten -- 20.1202 2.3545 1.4664 Raman Activ -- 3.3070 2.1522 0.5411 Depolar (P) -- 0.7500 0.7500 0.7289 Depolar (U) -- 0.8571 0.8571 0.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.13 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.23 -0.11 0.20 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.25 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.22 0.13 0.19 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.15 -0.02 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 -0.24 0.01 -0.10 0.00 7 1 0.00 0.00 -0.05 0.00 0.00 -0.51 0.01 -0.23 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.10 -0.27 -0.09 0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.11 0.28 -0.09 0.00 10 1 0.00 0.00 0.12 0.00 0.00 0.27 0.27 0.27 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.33 -0.23 0.27 0.00 12 16 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.04 -0.19 0.00 13 1 0.00 0.00 0.99 0.00 0.00 -0.56 0.43 -0.26 0.00 4 5 6 A A A Frequencies -- 410.5527 412.4660 481.0110 Red. masses -- 10.2272 2.9667 3.3436 Frc consts -- 1.0156 0.2974 0.4558 IR Inten -- 0.4344 0.1028 5.9329 Raman Activ -- 5.7503 0.0050 0.0096 Depolar (P) -- 0.3004 0.7500 0.7500 Depolar (U) -- 0.4620 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.08 0.00 0.00 0.00 0.21 0.00 0.00 -0.15 2 6 0.18 0.07 0.00 0.00 0.00 -0.21 0.00 0.00 -0.04 3 6 -0.07 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.34 4 6 0.16 -0.12 0.00 0.00 0.00 0.21 0.00 0.00 -0.05 5 6 0.21 -0.08 0.00 0.00 0.00 -0.22 0.00 0.00 -0.14 6 6 0.35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.22 7 1 0.35 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.33 8 1 0.15 0.02 0.00 0.00 0.00 0.45 0.00 0.00 -0.46 9 1 0.09 -0.01 0.00 0.00 0.00 -0.46 0.00 0.00 -0.45 10 1 0.29 -0.04 0.00 0.00 0.00 0.44 0.00 0.00 -0.37 11 1 0.34 -0.03 0.00 0.00 0.00 -0.45 0.00 0.00 -0.34 12 16 -0.43 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 13 1 -0.37 0.01 0.00 0.00 0.00 -0.15 0.00 0.00 -0.09 7 8 9 A A A Frequencies -- 631.5920 702.9989 706.6953 Red. masses -- 6.4408 2.4630 6.7152 Frc consts -- 1.5138 0.7172 1.9760 IR Inten -- 0.1172 11.9383 13.3534 Raman Activ -- 3.9809 0.2690 4.3065 Depolar (P) -- 0.7500 0.7500 0.2823 Depolar (U) -- 0.8571 0.8571 0.4403 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.25 0.00 0.00 0.00 0.18 0.08 -0.26 0.00 2 6 0.24 0.21 0.00 0.00 0.00 -0.12 0.08 -0.26 0.00 3 6 0.00 0.14 0.00 0.00 0.00 0.15 0.30 0.00 0.00 4 6 -0.24 0.21 0.00 0.00 0.00 -0.12 0.09 0.24 0.00 5 6 -0.26 -0.24 0.00 0.00 0.00 0.18 0.08 0.26 0.00 6 6 0.00 -0.14 0.00 0.00 0.00 -0.13 -0.30 0.00 0.00 7 1 0.00 0.29 0.00 0.00 0.00 -0.56 -0.29 0.00 0.00 8 1 0.12 -0.33 0.00 0.00 0.00 -0.03 0.41 -0.08 0.00 9 1 -0.11 -0.33 0.00 0.00 0.00 -0.02 0.41 0.08 0.00 10 1 -0.10 0.29 0.00 0.00 0.00 -0.52 -0.15 0.11 0.00 11 1 0.09 0.29 0.00 0.00 0.00 -0.53 -0.13 -0.13 0.00 12 16 0.00 0.02 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 13 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 10 11 12 A A A Frequencies -- 749.8029 843.1604 900.2217 Red. masses -- 1.4825 1.2563 1.3481 Frc consts -- 0.4911 0.5262 0.6437 IR Inten -- 46.2550 0.0162 1.5674 Raman Activ -- 1.1514 5.5774 2.0063 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 2 6 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.09 3 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.09 5 6 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.10 7 1 0.00 0.00 -0.54 0.00 0.00 -0.06 0.00 0.00 0.61 8 1 0.00 0.00 -0.54 0.00 0.00 0.39 0.00 0.00 0.14 9 1 0.00 0.00 -0.51 0.00 0.00 -0.45 0.00 0.00 -0.01 10 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.00 0.00 -0.55 11 1 0.00 0.00 -0.26 0.00 0.00 0.58 0.00 0.00 -0.53 12 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.02 13 14 15 A A A Frequencies -- 941.1719 960.2076 990.4464 Red. masses -- 1.1412 1.3437 1.2478 Frc consts -- 0.5956 0.7299 0.7212 IR Inten -- 10.1270 0.0083 0.1596 Raman Activ -- 15.9232 0.1868 0.4117 Depolar (P) -- 0.5402 0.7500 0.7500 Depolar (U) -- 0.7015 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.07 2 6 -0.01 0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.07 0.00 0.00 0.00 -0.08 0.00 0.00 -0.04 5 6 0.02 0.01 0.00 0.00 0.00 0.09 0.00 0.00 0.09 6 6 0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.09 7 1 0.03 -0.07 0.00 0.00 0.00 -0.10 0.00 0.00 0.54 8 1 -0.06 -0.01 0.00 0.00 0.00 0.60 0.00 0.00 -0.47 9 1 0.07 -0.01 0.00 0.00 0.00 -0.50 0.00 0.00 -0.57 10 1 -0.01 0.07 0.00 0.00 0.00 0.43 0.00 0.00 0.31 11 1 -0.02 0.03 0.00 0.00 0.00 -0.40 0.00 0.00 0.22 12 16 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.98 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1014.9122 1053.5338 1114.7911 Red. masses -- 5.7692 3.0096 1.6838 Frc consts -- 3.5012 1.9681 1.2329 IR Inten -- 2.0784 9.3842 5.3698 Raman Activ -- 23.1196 21.6610 5.1873 Depolar (P) -- 0.1385 0.1021 0.3217 Depolar (U) -- 0.2433 0.1852 0.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.00 -0.06 0.24 0.00 0.08 -0.07 0.00 2 6 0.17 0.35 0.00 0.07 -0.03 0.00 -0.10 -0.06 0.00 3 6 -0.07 -0.01 0.00 0.13 0.00 0.00 -0.11 0.05 0.00 4 6 0.16 -0.32 0.00 0.07 0.03 0.00 0.10 -0.02 0.00 5 6 0.05 0.10 0.00 -0.06 -0.24 0.00 -0.02 -0.04 0.00 6 6 -0.35 -0.01 0.00 -0.17 0.00 0.00 -0.03 0.08 0.00 7 1 -0.36 -0.04 0.00 -0.20 0.00 0.00 -0.03 0.55 0.00 8 1 -0.03 -0.11 0.00 0.24 0.43 0.00 0.38 0.09 0.00 9 1 0.03 0.10 0.00 0.25 -0.44 0.00 -0.10 0.00 0.00 10 1 0.11 -0.36 0.00 0.33 0.17 0.00 0.54 0.23 0.00 11 1 0.12 0.40 0.00 0.34 -0.17 0.00 -0.31 0.05 0.00 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 13 1 -0.31 0.04 0.00 -0.06 0.01 0.00 -0.14 0.02 0.00 19 20 21 A A A Frequencies -- 1122.0788 1193.6060 1219.1637 Red. masses -- 2.4317 1.0964 1.1407 Frc consts -- 1.8039 0.9203 0.9990 IR Inten -- 26.8458 0.4054 2.2073 Raman Activ -- 13.0142 6.1135 5.5806 Depolar (P) -- 0.1361 0.7476 0.3672 Depolar (U) -- 0.2396 0.8556 0.5372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.05 0.04 0.00 0.01 -0.01 0.00 0.05 -0.03 0.00 3 6 0.30 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 -0.09 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 5 6 -0.11 -0.06 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 6 6 0.06 0.05 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 7 1 0.06 0.33 0.00 0.00 0.65 0.00 -0.01 0.00 0.00 8 1 -0.24 -0.11 0.00 -0.43 -0.24 0.00 -0.43 -0.24 0.00 9 1 -0.49 0.15 0.00 0.44 -0.25 0.00 -0.43 0.24 0.00 10 1 -0.07 -0.18 0.00 -0.16 -0.09 0.00 0.44 0.25 0.00 11 1 -0.52 0.32 0.00 0.16 -0.10 0.00 0.43 -0.25 0.00 12 16 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1337.5127 1365.9076 1493.2556 Red. masses -- 3.6410 1.5733 2.2040 Frc consts -- 3.8377 1.7295 2.8956 IR Inten -- 3.1876 0.3180 7.3954 Raman Activ -- 1.5687 1.4286 0.7575 Depolar (P) -- 0.6812 0.7411 0.7500 Depolar (U) -- 0.8104 0.8513 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.11 0.00 -0.04 -0.01 0.00 0.16 0.00 0.00 2 6 0.11 -0.10 0.00 0.12 -0.05 0.00 -0.10 -0.05 0.00 3 6 -0.01 0.32 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 4 6 -0.11 -0.10 0.00 -0.11 -0.05 0.00 0.09 -0.06 0.00 5 6 0.15 -0.11 0.00 0.04 -0.01 0.00 -0.15 0.00 0.00 6 6 0.00 0.14 0.00 0.00 0.13 0.00 0.00 0.11 0.00 7 1 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 -0.63 0.00 8 1 0.39 0.19 0.00 -0.26 -0.13 0.00 -0.31 -0.28 0.00 9 1 -0.38 0.19 0.00 0.25 -0.13 0.00 0.33 -0.29 0.00 10 1 -0.33 -0.23 0.00 0.47 0.29 0.00 -0.11 -0.20 0.00 11 1 0.34 -0.24 0.00 -0.50 0.30 0.00 0.15 -0.21 0.00 12 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.24 0.04 0.00 0.04 -0.01 0.00 -0.12 0.02 0.00 25 26 27 A A A Frequencies -- 1530.9593 1636.6131 1649.8803 Red. masses -- 2.0304 5.4889 5.3834 Frc consts -- 2.8039 8.6622 8.6340 IR Inten -- 30.3846 1.5603 31.0338 Raman Activ -- 0.1529 6.5278 40.1674 Depolar (P) -- 0.7082 0.7323 0.5988 Depolar (U) -- 0.8292 0.8455 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.00 0.05 0.20 0.00 0.30 0.10 0.00 2 6 -0.09 0.10 0.00 0.12 -0.19 0.00 -0.26 0.05 0.00 3 6 0.12 -0.01 0.00 -0.01 0.28 0.00 0.15 0.02 0.00 4 6 -0.10 -0.10 0.00 -0.08 -0.18 0.00 -0.29 -0.08 0.00 5 6 -0.08 0.10 0.00 -0.09 0.22 0.00 0.29 -0.07 0.00 6 6 0.09 0.00 0.00 0.01 -0.37 0.00 -0.16 -0.03 0.00 7 1 0.11 0.01 0.00 0.01 0.51 0.00 -0.18 0.05 0.00 8 1 0.42 0.17 0.00 -0.22 0.08 0.00 -0.32 -0.25 0.00 9 1 0.41 -0.16 0.00 0.27 0.03 0.00 -0.29 0.27 0.00 10 1 0.47 0.21 0.00 0.28 0.01 0.00 0.28 0.26 0.00 11 1 0.44 -0.19 0.00 -0.33 0.06 0.00 0.21 -0.23 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.12 0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 2700.4085 3181.6484 3186.1327 Red. masses -- 1.0385 1.0853 1.0872 Frc consts -- 4.4618 6.4732 6.5026 IR Inten -- 12.2659 4.9938 0.0700 Raman Activ -- 100.2162 14.1750 92.7120 Depolar (P) -- 0.3529 0.7406 0.7474 Depolar (U) -- 0.5217 0.8510 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.05 0.00 0.02 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 5 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 6 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 7 1 0.00 0.00 0.00 0.34 0.00 0.00 -0.19 0.00 0.00 8 1 0.00 0.00 0.00 -0.29 0.51 0.00 -0.09 0.17 0.00 9 1 0.00 0.00 0.00 -0.16 -0.29 0.00 0.28 0.50 0.00 10 1 0.00 0.00 0.00 -0.11 0.19 0.00 0.30 -0.54 0.00 11 1 0.00 0.00 0.00 -0.30 -0.54 0.00 -0.22 -0.39 0.00 12 16 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.16 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3195.9906 3201.7045 3213.7955 Red. masses -- 1.0911 1.0944 1.0979 Frc consts -- 6.5664 6.6098 6.6809 IR Inten -- 7.7535 33.3756 17.1242 Raman Activ -- 120.0602 21.8373 274.8458 Depolar (P) -- 0.4880 0.7384 0.1089 Depolar (U) -- 0.6559 0.8495 0.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.02 -0.04 0.00 -0.02 0.03 0.00 2 6 0.02 0.04 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 5 6 -0.01 0.00 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 6 6 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 7 1 -0.55 0.00 0.00 -0.14 0.00 0.00 0.72 0.00 0.00 8 1 0.19 -0.33 0.00 -0.27 0.47 0.00 0.20 -0.37 0.00 9 1 0.04 0.06 0.00 0.28 0.49 0.00 0.23 0.41 0.00 10 1 -0.25 0.44 0.00 -0.25 0.44 0.00 -0.11 0.19 0.00 11 1 -0.26 -0.46 0.00 0.16 0.27 0.00 -0.09 -0.15 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 16 and mass 31.97207 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 110.01902 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 322.841051156.135301478.97635 X 0.99991 0.01305 0.00007 Y -0.01305 0.99991 0.00012 Z -0.00007 -0.00012 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26829 0.07492 0.05856 Rotational constants (GHZ): 5.59019 1.56101 1.22026 Zero-point vibrational energy 261500.2 (Joules/Mol) 62.50004 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.81 269.57 400.08 590.69 593.45 (Kelvin) 692.07 908.72 1011.46 1016.78 1078.80 1213.12 1295.22 1354.13 1381.52 1425.03 1460.23 1515.80 1603.93 1614.42 1717.33 1754.10 1924.38 1965.23 2148.46 2202.71 2354.72 2373.81 3885.28 4577.68 4584.13 4598.31 4606.53 4623.93 Zero-point correction= 0.099600 (Hartree/Particle) Thermal correction to Energy= 0.105893 Thermal correction to Enthalpy= 0.106837 Thermal correction to Gibbs Free Energy= 0.068958 Sum of electronic and zero-point Energies= -630.334523 Sum of electronic and thermal Energies= -630.328230 Sum of electronic and thermal Enthalpies= -630.327285 Sum of electronic and thermal Free Energies= -630.365165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.449 23.436 79.724 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.003 Rotational 0.889 2.981 27.803 Vibrational 64.672 17.474 11.918 Vibration 1 0.607 1.940 3.238 Vibration 2 0.632 1.857 2.254 Vibration 3 0.679 1.714 1.546 Vibration 4 0.775 1.447 0.925 Vibration 5 0.776 1.443 0.918 Vibration 6 0.837 1.292 0.707 Q Log10(Q) Ln(Q) Total Bot 0.191216D-31 -31.718475 -73.034487 Total V=0 0.124258D+15 14.094324 32.453379 Vib (Bot) 0.158505D-44 -44.799957 -103.155714 Vib (Bot) 1 0.183181D+01 0.262881 0.605305 Vib (Bot) 2 0.106924D+01 0.029074 0.066945 Vib (Bot) 3 0.692114D+00 -0.159822 -0.368004 Vib (Bot) 4 0.430758D+00 -0.365766 -0.842208 Vib (Bot) 5 0.428145D+00 -0.368409 -0.848293 Vib (Bot) 6 0.347397D+00 -0.459175 -1.057288 Vib (V=0) 0.103001D+02 1.012841 2.332153 Vib (V=0) 1 0.239882D+01 0.379998 0.874978 Vib (V=0) 2 0.168037D+01 0.225404 0.519012 Vib (V=0) 3 0.135383D+01 0.131563 0.302936 Vib (V=0) 4 0.115996D+01 0.064445 0.148389 Vib (V=0) 5 0.115826D+01 0.063807 0.146920 Vib (V=0) 6 0.110884D+01 0.044868 0.103313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453583D+08 7.656657 17.630104 Rotational 0.265966D+06 5.424826 12.491123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039256 -0.000000221 -0.000000049 2 6 0.000151000 -0.000123097 0.000000084 3 6 -0.000144177 0.000261807 -0.000000094 4 6 0.000267431 -0.000074283 0.000000110 5 6 -0.000193479 -0.000116469 -0.000000005 6 6 0.000031785 0.000096798 0.000000042 7 1 0.000000957 0.000001161 -0.000000009 8 1 -0.000020176 0.000013404 -0.000000054 9 1 -0.000008646 -0.000005262 0.000000024 10 1 -0.000034534 -0.000023660 -0.000000019 11 1 -0.000037741 0.000030791 -0.000000045 12 16 0.000012966 -0.000082706 0.000000053 13 1 0.000013869 0.000021736 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267431 RMS 0.000084691 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000039( 1) 0.000000( 14) 0.000000( 27) 2 C 0.000151( 2) -0.000123( 15) 0.000000( 28) 3 C -0.000144( 3) 0.000262( 16) 0.000000( 29) 4 C 0.000267( 4) -0.000074( 17) 0.000000( 30) 5 C -0.000193( 5) -0.000116( 18) 0.000000( 31) 6 C 0.000032( 6) 0.000097( 19) 0.000000( 32) 7 H 0.000001( 7) 0.000001( 20) 0.000000( 33) 8 H -0.000020( 8) 0.000013( 21) 0.000000( 34) 9 H -0.000009( 9) -0.000005( 22) 0.000000( 35) 10 H -0.000035( 10) -0.000024( 23) 0.000000( 36) 11 H -0.000038( 11) 0.000031( 24) 0.000000( 37) 12 S 0.000013( 12) -0.000083( 25) 0.000000( 38) 13 H 0.000014( 13) 0.000022( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000267431 RMS 0.000084691 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 --- 0.00067 0.00759 0.01320 0.01477 0.02467 Eigenvalues --- 0.02998 0.04441 0.05308 0.05398 0.06089 Eigenvalues --- 0.06762 0.07556 0.07965 0.10251 0.10683 Eigenvalues --- 0.16711 0.18036 0.18364 0.18570 0.21794 Eigenvalues --- 0.26986 0.36862 0.40193 0.48646 0.55932 Eigenvalues --- 0.68103 0.81174 0.85647 0.98966 1.08447 Eigenvalues --- 1.11413 1.26900 1.27712 Angle between quadratic step and forces= 67.92 degrees. Linear search not attempted -- first point. TrRot= 0.000071 -0.000046 0.000005 -0.000010 -0.000001 -0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.99643 -0.00004 0.00000 0.00028 0.00030 -2.99613 Y1 -2.29692 0.00000 0.00000 0.00002 0.00004 -2.29689 Z1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 X2 -0.35984 0.00015 0.00000 0.00034 0.00036 -0.35947 Y2 -2.29050 -0.00012 0.00000 0.00018 0.00014 -2.29035 Z2 0.00025 0.00000 0.00000 0.00000 0.00001 0.00026 X3 0.95787 -0.00014 0.00000 -0.00013 -0.00006 0.95781 Y3 0.00406 0.00026 0.00000 0.00074 0.00067 0.00473 Z3 0.00006 0.00000 0.00000 0.00000 0.00001 0.00007 X4 -0.39206 0.00027 0.00000 0.00010 0.00022 -0.39184 Y4 2.28316 -0.00007 0.00000 0.00030 0.00026 2.28342 Z4 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 X5 -3.02555 -0.00019 0.00000 -0.00037 -0.00025 -3.02581 Y5 2.25657 -0.00012 0.00000 -0.00017 -0.00015 2.25641 Z5 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 X6 -4.34279 0.00003 0.00000 0.00005 0.00012 -4.34266 Y6 -0.03004 0.00010 0.00000 0.00002 0.00006 -0.02998 Z6 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 X7 -6.39525 0.00000 0.00000 0.00005 0.00012 -6.39513 Y7 -0.04400 0.00000 0.00000 -0.00023 -0.00015 -0.04414 Z7 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00043 X8 -3.99569 -0.00002 0.00000 0.00001 0.00000 -3.99569 Y8 -4.09138 0.00001 0.00000 0.00017 0.00021 -4.09117 Z8 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 X9 -4.05001 -0.00001 0.00000 -0.00059 -0.00044 -4.05046 Y9 4.03655 -0.00001 0.00000 -0.00030 -0.00026 4.03629 Z9 -0.00075 0.00000 0.00000 0.00000 -0.00001 -0.00076 X10 0.61585 -0.00003 0.00000 -0.00054 -0.00038 0.61547 Y10 4.07264 -0.00002 0.00000 0.00052 0.00046 4.07310 Z10 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00044 X11 0.66279 -0.00004 0.00000 0.00032 0.00031 0.66310 Y11 -4.07171 0.00003 0.00000 0.00035 0.00029 -4.07142 Z11 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 X12 4.33403 0.00001 0.00000 0.00016 0.00023 4.33426 Y12 0.17947 -0.00008 0.00000 -0.00063 -0.00076 0.17871 Z12 0.00027 0.00000 0.00000 0.00001 0.00002 0.00030 X13 4.77066 0.00001 0.00000 -0.00057 -0.00054 4.77012 Y13 -2.33156 0.00002 0.00000 -0.00066 -0.00080 -2.33236 Z13 0.00056 0.00000 0.00000 -0.00005 -0.00004 0.00052 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.865146D-07 Optimization completed. -- Stationary point found. 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 1 hours 15 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 17:46:53 2010.