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= 2780. 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 18-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; -------------------- Benzenesulfonic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.15292 0.26829 -0.08152 C 1.54915 0.26751 -0.09563 C 2.22011 1.4897 -0.0962 C 1.49882 2.68624 -0.0895 C 0.10218 2.66911 -0.08588 C -0.58312 1.45435 -0.08126 S -0.71486 -1.29278 -0.06891 O -0.74371 -1.64353 1.54394 O -2.1078 -1.07901 -0.46544 O 0.12402 -2.29726 -0.70517 H -1.68454 -1.65981 1.80267 H 2.09118 -0.67174 -0.11814 H 3.30596 1.50691 -0.10811 H 2.02729 3.63545 -0.09392 H -0.45532 3.60118 -0.09226 H -1.66719 1.41951 -0.09436 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 0.152923 0.268294 -0.081522 2 6 0 1.549149 0.267507 -0.095630 3 6 0 2.220112 1.489704 -0.096200 4 6 0 1.498817 2.686240 -0.089503 5 6 0 0.102181 2.669110 -0.085880 6 6 0 -0.583118 1.454352 -0.081256 7 16 0 -0.714864 -1.292777 -0.068911 8 8 0 -0.743713 -1.643525 1.543938 9 8 0 -2.107796 -1.079009 -0.465444 10 8 0 0.124017 -2.297256 -0.705165 11 1 0 -1.684536 -1.659815 1.802667 12 1 0 2.091175 -0.671737 -0.118144 13 1 0 3.305958 1.506914 -0.108106 14 1 0 2.027293 3.635453 -0.093924 15 1 0 -0.455321 3.601180 -0.092256 16 1 0 -1.667193 1.419511 -0.094360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396298 0.000000 3 C 2.401110 1.394259 0.000000 4 C 2.767301 2.419264 1.397143 0.000000 5 C 2.401356 2.803838 2.424198 1.396745 0.000000 6 C 1.395883 2.440362 2.803493 2.419104 1.394738 7 S 1.786101 2.749719 4.044383 4.553392 4.045294 8 O 2.664795 3.405503 4.614265 5.142367 4.687288 9 O 2.659599 3.914474 5.046327 5.227435 4.367661 10 O 2.640419 2.996756 4.370986 5.206183 5.004876 11 H 3.262519 4.216020 5.363902 5.709837 5.049610 12 H 2.154489 1.084657 2.165395 3.409944 3.888239 13 H 3.387701 2.150038 1.086047 2.157989 3.408135 14 H 3.853722 3.401717 2.154396 1.086422 2.154051 15 H 3.387949 3.889895 3.408268 2.157725 1.086095 16 H 2.153668 3.416427 3.887940 3.410021 2.166162 6 7 8 9 10 6 C 0.000000 7 S 2.750314 0.000000 8 O 3.501984 1.650799 0.000000 9 O 2.981637 1.463965 2.493394 0.000000 10 O 3.868315 1.455169 2.497756 2.553934 0.000000 11 H 3.802674 2.139576 0.975886 2.379246 3.156964 12 H 3.416645 2.874364 3.426877 4.232947 2.618514 13 H 3.889523 4.899675 5.390209 6.010276 4.995291 14 H 3.401706 5.639814 6.182934 6.281969 6.260440 15 H 2.150656 4.900890 5.501566 4.977359 5.958425 16 H 1.084715 2.874733 3.594305 2.564066 4.170836 11 12 13 14 15 11 H 0.000000 12 H 4.349921 0.000000 13 H 6.211623 2.494458 0.000000 14 H 6.739035 4.307732 2.483116 0.000000 15 H 5.725362 4.974247 4.305046 2.482851 0.000000 16 H 3.616803 4.301072 4.973938 4.308089 2.495659 16 16 H 0.000000 Stoichiometry C6H6O3S Framework group C1[X(C6H6O3S)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312332 -0.003420 -0.066707 2 6 0 0.997327 -1.218919 -0.011993 3 6 0 2.389952 -1.201117 0.053077 4 6 0 3.076842 0.015510 0.056092 5 6 0 2.376556 1.222234 -0.009588 6 6 0 0.983177 1.220686 -0.071118 7 16 0 -1.472279 -0.016419 -0.138486 8 8 0 -1.868129 -0.115867 1.461061 9 8 0 -1.950863 1.288796 -0.597358 10 8 0 -1.904507 -1.259586 -0.759157 11 1 0 -2.356159 0.702327 1.672576 12 1 0 0.447099 -2.153423 -0.032782 13 1 0 2.938223 -2.137667 0.095170 14 1 0 4.162226 0.022801 0.103020 15 1 0 2.914318 2.165809 -0.018597 16 1 0 0.421620 2.146273 -0.138565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5923498 0.8263140 0.7207538 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.590222690567 -0.006463466050 -0.126058726323 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 0.590222690567 -0.006463466050 -0.126058726323 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 0.590222690567 -0.006463466050 -0.126058726323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.590222690567 -0.006463466050 -0.126058726323 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.884674220424 -2.303422661687 -0.022663383424 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 1.884674220424 -2.303422661687 -0.022663383424 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 1.884674220424 -2.303422661687 -0.022663383424 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.884674220424 -2.303422661687 -0.022663383424 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.516355429507 -2.269782229943 0.100300733209 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 4.516355429507 -2.269782229943 0.100300733209 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 4.516355429507 -2.269782229943 0.100300733209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.516355429507 -2.269782229943 0.100300733209 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.814389670717 0.029310390206 0.105999128973 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 5.814389670717 0.029310390206 0.105999128973 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 5.814389670717 0.029310390206 0.105999128973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.814389670717 0.029310390206 0.105999128973 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.491039709690 2.309687994077 -0.018118236585 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 4.491039709690 2.309687994077 -0.018118236585 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 4.491039709690 2.309687994077 -0.018118236585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.491039709690 2.309687994077 -0.018118236585 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.857935135851 2.306762140954 -0.134393499611 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 1.857935135851 2.306762140954 -0.134393499611 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 1.857935135851 2.306762140954 -0.134393499611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.857935135851 2.306762140954 -0.134393499611 0.8000000000D+00 0.1000000000D+01 Atom S7 Shell 25 S 6 bf 91 - 91 -2.782203264379 -0.031028124041 -0.261699862552 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 S7 Shell 26 SP 6 bf 92 - 95 -2.782203264379 -0.031028124041 -0.261699862552 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 S7 Shell 27 SP 3 bf 96 - 99 -2.782203264379 -0.031028124041 -0.261699862552 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 S7 Shell 28 SP 1 bf 100 - 103 -2.782203264379 -0.031028124041 -0.261699862552 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S7 Shell 29 D 1 bf 104 - 109 -2.782203264379 -0.031028124041 -0.261699862552 0.6500000000D+00 0.1000000000D+01 Atom O8 Shell 30 S 6 bf 110 - 110 -3.530251845098 -0.218957026432 2.761006085362 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 31 SP 3 bf 111 - 114 -3.530251845098 -0.218957026432 2.761006085362 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 32 SP 1 bf 115 - 118 -3.530251845098 -0.218957026432 2.761006085362 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 33 D 1 bf 119 - 124 -3.530251845098 -0.218957026432 2.761006085362 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 34 S 6 bf 125 - 125 -3.686597431235 2.435471646080 -1.128843560180 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 35 SP 3 bf 126 - 129 -3.686597431235 2.435471646080 -1.128843560180 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 36 SP 1 bf 130 - 133 -3.686597431235 2.435471646080 -1.128843560180 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 37 D 1 bf 134 - 139 -3.686597431235 2.435471646080 -1.128843560180 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 38 S 6 bf 140 - 140 -3.598996018852 -2.380272852612 -1.434598946405 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 39 SP 3 bf 141 - 144 -3.598996018852 -2.380272852612 -1.434598946405 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 40 SP 1 bf 145 - 148 -3.598996018852 -2.380272852612 -1.434598946405 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 41 D 1 bf 149 - 154 -3.598996018852 -2.380272852612 -1.434598946405 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 42 S 3 bf 155 - 155 -4.452494596498 1.327206560967 3.160710340661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 43 S 1 bf 156 - 156 -4.452494596498 1.327206560967 3.160710340661 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 44 S 3 bf 157 - 157 0.844895439674 -4.069379887280 -0.061949642063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 45 S 1 bf 158 - 158 0.844895439674 -4.069379887280 -0.061949642063 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 46 S 3 bf 159 - 159 5.552437684225 -4.039605108137 0.179845501502 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 47 S 1 bf 160 - 160 5.552437684225 -4.039605108137 0.179845501502 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 S 3 bf 161 - 161 7.865466525102 0.043087189190 0.194680376499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 49 S 1 bf 162 - 162 7.865466525102 0.043087189190 0.194680376499 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 5.507262095704 4.092786643172 -0.035143547523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 5.507262095704 4.092786643172 -0.035143547523 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 0.796746302791 4.055867445113 -0.261849955894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 0.796746302791 4.055867445113 -0.261849955894 0.1612777588D+00 0.1000000000D+01 There are 166 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -856.039432827 A.U. after 16 cycles Convg = 0.3572D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 40 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 293 with in-core refinement. Isotropic polarizability for W= 0.000000 81.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13533 -19.20699 -19.15937 -19.15712 -10.24101 Alpha occ. eigenvalues -- -10.22301 -10.22236 -10.21894 -10.21713 -10.21671 Alpha occ. eigenvalues -- -8.15909 -6.12512 -6.12294 -6.12170 -1.14617 Alpha occ. eigenvalues -- -1.03977 -1.01751 -0.88482 -0.79010 -0.77362 Alpha occ. eigenvalues -- -0.69147 -0.63352 -0.61688 -0.56561 -0.53314 Alpha occ. eigenvalues -- -0.50204 -0.48660 -0.47048 -0.46719 -0.44918 Alpha occ. eigenvalues -- -0.43984 -0.39860 -0.39329 -0.37309 -0.36707 Alpha occ. eigenvalues -- -0.34825 -0.32762 -0.32494 -0.31020 -0.27906 Alpha occ. eigenvalues -- -0.27707 Alpha virt. eigenvalues -- -0.04710 -0.02661 0.03605 0.06844 0.08349 Alpha virt. eigenvalues -- 0.09470 0.11421 0.11786 0.13004 0.14655 Alpha virt. eigenvalues -- 0.15605 0.17114 0.18459 0.25881 0.28017 Alpha virt. eigenvalues -- 0.29124 0.30178 0.33795 0.35108 0.37936 Alpha virt. eigenvalues -- 0.41372 0.48716 0.50966 0.51390 0.53996 Alpha virt. eigenvalues -- 0.55859 0.56882 0.57157 0.57693 0.58749 Alpha virt. eigenvalues -- 0.58763 0.59898 0.61578 0.63862 0.69021 Alpha virt. eigenvalues -- 0.73596 0.76090 0.76694 0.78644 0.80297 Alpha virt. eigenvalues -- 0.80625 0.82447 0.82724 0.83551 0.87741 Alpha virt. eigenvalues -- 0.88064 0.90645 0.91845 0.92298 0.94762 Alpha virt. eigenvalues -- 0.96935 0.98717 1.01499 1.04635 1.05647 Alpha virt. eigenvalues -- 1.07551 1.11761 1.12589 1.14694 1.15243 Alpha virt. eigenvalues -- 1.16455 1.18327 1.22025 1.22824 1.28258 Alpha virt. eigenvalues -- 1.36855 1.39502 1.41208 1.44526 1.45181 Alpha virt. eigenvalues -- 1.46453 1.48145 1.54411 1.54677 1.62708 Alpha virt. eigenvalues -- 1.71962 1.75091 1.75525 1.77662 1.79172 Alpha virt. eigenvalues -- 1.79998 1.80693 1.84178 1.86126 1.87219 Alpha virt. eigenvalues -- 1.89283 1.94467 1.95519 1.96200 2.05005 Alpha virt. eigenvalues -- 2.06999 2.08604 2.11848 2.12465 2.13111 Alpha virt. eigenvalues -- 2.13485 2.19862 2.25015 2.27246 2.27899 Alpha virt. eigenvalues -- 2.30141 2.36990 2.47307 2.53631 2.56095 Alpha virt. eigenvalues -- 2.62255 2.64625 2.69021 2.71401 2.72204 Alpha virt. eigenvalues -- 2.74679 2.77243 2.82345 3.00627 3.35906 Alpha virt. eigenvalues -- 3.69476 3.86066 3.93249 4.01669 4.06603 Alpha virt. eigenvalues -- 4.09078 4.13240 4.30193 4.32544 4.64154 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.13533 -19.20699 -19.15937 -19.15712 -10.24101 1 1 C 1S 0.00000 0.00000 -0.00003 -0.00002 0.99267 2 2S 0.00008 -0.00004 -0.00014 -0.00010 0.05018 3 2PX -0.00001 -0.00001 0.00003 0.00002 -0.00046 4 2PY 0.00000 0.00003 -0.00006 0.00005 0.00001 5 2PZ 0.00000 0.00004 0.00001 0.00003 0.00002 6 3S 0.00018 -0.00042 0.00135 0.00102 -0.01979 7 3PX -0.00099 -0.00161 -0.00044 -0.00049 0.00008 8 3PY -0.00002 -0.00034 0.00099 -0.00080 -0.00023 9 3PZ -0.00006 -0.00006 -0.00012 -0.00021 -0.00007 10 4XX -0.00007 0.00007 -0.00001 0.00000 -0.00934 11 4YY 0.00003 0.00000 -0.00003 -0.00002 -0.00889 12 4ZZ -0.00003 0.00002 -0.00005 -0.00003 -0.00934 13 4XY 0.00000 0.00001 0.00003 -0.00003 -0.00001 14 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00000 -0.00001 0.01443 17 2S 0.00000 -0.00010 0.00000 -0.00003 0.00022 18 2PX 0.00001 0.00007 -0.00006 0.00002 0.00011 19 2PY 0.00000 -0.00003 0.00003 0.00000 -0.00031 20 2PZ 0.00000 -0.00001 0.00002 -0.00004 0.00003 21 3S 0.00026 0.00038 0.00079 -0.00020 0.00629 22 3PX 0.00029 -0.00062 0.00063 0.00016 0.00014 23 3PY 0.00020 0.00078 0.00007 -0.00038 0.00257 24 3PZ 0.00003 0.00006 -0.00001 0.00018 -0.00008 25 4XX -0.00004 -0.00007 0.00004 0.00001 -0.00038 26 4YY 0.00002 0.00002 0.00000 -0.00003 -0.00050 27 4ZZ -0.00002 -0.00006 0.00001 -0.00001 -0.00028 28 4XY 0.00004 0.00000 0.00000 0.00002 0.00014 29 4XZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 31 3 C 1S -0.00001 -0.00001 0.00001 0.00000 0.00020 32 2S -0.00002 -0.00005 0.00004 0.00000 0.00011 33 2PX 0.00002 -0.00001 0.00002 -0.00001 0.00001 34 2PY -0.00001 -0.00001 0.00000 -0.00002 0.00001 35 2PZ 0.00000 0.00001 0.00000 0.00001 -0.00001 36 3S -0.00016 0.00032 -0.00076 -0.00014 -0.00306 37 3PX 0.00002 -0.00038 0.00036 0.00010 0.00091 38 3PY 0.00007 -0.00025 -0.00004 0.00016 -0.00160 39 3PZ -0.00001 -0.00007 0.00004 -0.00008 0.00012 40 4XX 0.00000 0.00003 -0.00002 0.00000 0.00007 41 4YY -0.00001 -0.00001 0.00000 0.00000 0.00003 42 4ZZ -0.00002 -0.00002 0.00001 0.00000 0.00005 43 4XY 0.00001 0.00000 0.00000 0.00000 -0.00003 44 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.00019 47 2S 0.00000 -0.00003 -0.00001 -0.00001 -0.00022 48 2PX 0.00001 0.00000 0.00001 0.00001 0.00002 49 2PY 0.00000 0.00001 -0.00001 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00003 0.00044 -0.00009 0.00001 0.00305 52 3PX -0.00001 -0.00013 -0.00016 -0.00016 -0.00182 53 3PY -0.00001 -0.00010 -0.00006 0.00002 0.00004 54 3PZ 0.00001 0.00004 0.00001 0.00001 -0.00010 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 57 4ZZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00001 0.00021 62 2S -0.00002 0.00000 0.00001 0.00004 0.00011 63 2PX 0.00002 0.00002 -0.00001 0.00002 0.00001 64 2PY 0.00001 0.00000 0.00002 0.00000 -0.00001 65 2PZ 0.00000 0.00001 0.00001 -0.00001 -0.00001 66 3S -0.00020 -0.00034 -0.00022 -0.00073 -0.00301 67 3PX 0.00005 0.00010 0.00019 0.00036 0.00079 68 3PY -0.00006 0.00026 -0.00027 0.00008 0.00170 69 3PZ 0.00000 -0.00008 -0.00004 0.00004 0.00002 70 4XX 0.00000 0.00001 -0.00001 -0.00002 0.00007 71 4YY -0.00001 0.00000 0.00001 0.00000 0.00003 72 4ZZ -0.00002 -0.00001 0.00001 0.00001 0.00005 73 4XY -0.00001 0.00000 0.00001 0.00000 0.00003 74 4XZ 0.00000 0.00001 0.00001 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00003 -0.00001 0.00000 0.01501 77 2S 0.00000 -0.00012 -0.00002 -0.00001 0.00025 78 2PX 0.00001 0.00001 0.00002 -0.00006 0.00010 79 2PY 0.00000 0.00001 -0.00001 -0.00002 0.00031 80 2PZ 0.00000 -0.00003 -0.00003 0.00003 0.00001 81 3S 0.00032 0.00130 -0.00028 0.00077 0.00644 82 3PX 0.00033 0.00005 0.00031 0.00062 -0.00002 83 3PY -0.00021 -0.00084 0.00063 -0.00013 -0.00274 84 3PZ 0.00003 0.00017 0.00011 0.00000 0.00004 85 4XX -0.00004 -0.00004 0.00001 0.00003 -0.00038 86 4YY 0.00001 0.00000 -0.00004 0.00000 -0.00050 87 4ZZ -0.00002 -0.00006 -0.00001 0.00001 -0.00028 88 4XY -0.00004 0.00000 -0.00003 0.00000 -0.00013 89 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 91 7 S 1S 0.99612 0.00001 0.00001 0.00001 -0.00001 92 2S 0.01485 0.00007 -0.00006 -0.00006 -0.00013 93 2PX 0.00001 0.00000 0.00001 0.00000 0.00004 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00002 -0.00007 -0.00001 -0.00001 0.00002 96 3S -0.02418 0.00022 0.00067 0.00069 -0.00044 97 3PX -0.00012 0.00013 -0.00010 -0.00007 -0.00004 98 3PY -0.00001 -0.00003 0.00022 -0.00021 0.00003 99 3PZ -0.00005 0.00019 -0.00002 -0.00005 -0.00016 100 4S 0.00138 -0.00439 -0.00310 -0.00302 0.00682 101 4PX -0.00010 -0.00087 0.00040 0.00024 0.00276 102 4PY 0.00003 0.00127 -0.00257 0.00248 0.00016 103 4PZ 0.00000 -0.00154 0.00037 0.00071 0.00041 104 5XX 0.00850 0.00013 -0.00019 -0.00020 -0.00027 105 5YY 0.00861 0.00004 -0.00011 -0.00014 0.00002 106 5ZZ 0.00856 0.00041 -0.00018 -0.00018 -0.00013 107 5XY 0.00000 -0.00003 -0.00005 0.00003 0.00000 108 5XZ 0.00002 -0.00008 0.00000 0.00000 -0.00002 109 5YZ 0.00000 -0.00005 -0.00004 0.00004 0.00000 110 8 O 1S -0.00001 0.99272 0.00004 -0.00004 0.00002 111 2S -0.00002 0.02579 -0.00006 -0.00010 0.00015 112 2PX 0.00002 -0.00030 0.00001 0.00002 -0.00004 113 2PY -0.00002 0.00083 -0.00006 0.00006 -0.00002 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109 5YZ 0.12294 110 8 O 1S 1.99243 111 2S 0.91590 112 2PX 1.04822 113 2PY 0.97878 114 2PZ 0.87515 115 3S 0.96957 116 3PX 0.68902 117 3PY 0.60875 118 3PZ 0.52247 119 4XX -0.00326 120 4YY 0.01031 121 4ZZ 0.01561 122 4XY 0.00636 123 4XZ 0.00273 124 4YZ 0.00383 125 9 O 1S 1.99264 126 2S 0.92347 127 2PX 0.99855 128 2PY 0.86291 129 2PZ 0.99318 130 3S 1.01162 131 3PX 0.65070 132 3PY 0.44160 133 3PZ 0.64501 134 4XX -0.00837 135 4YY 0.00981 136 4ZZ -0.00755 137 4XY 0.00791 138 4XZ 0.00238 139 4YZ 0.00789 140 10 O 1S 1.99265 141 2S 0.92862 142 2PX 1.00745 143 2PY 0.87666 144 2PZ 0.96876 145 3S 0.99709 146 3PX 0.64822 147 3PY 0.45035 148 3PZ 0.60430 149 4XX -0.00775 150 4YY 0.00932 151 4ZZ -0.00498 152 4XY 0.00744 153 4XZ 0.00300 154 4YZ 0.00823 155 11 H 1S 0.45651 156 2S 0.10443 157 12 H 1S 0.52600 158 2S 0.28945 159 13 H 1S 0.53126 160 2S 0.31824 161 14 H 1S 0.53196 162 2S 0.32016 163 15 H 1S 0.53138 164 2S 0.31936 165 16 H 1S 0.52617 166 2S 0.29350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338548 0.483642 -0.027550 -0.038762 -0.028776 0.491940 2 C 0.483642 4.931566 0.509194 -0.029650 -0.035463 -0.041767 3 C -0.027550 0.509194 4.875093 0.543197 -0.030344 -0.036558 4 C -0.038762 -0.029650 0.543197 4.841289 0.544723 -0.030134 5 C -0.028776 -0.035463 -0.030344 0.544723 4.878894 0.503744 6 C 0.491940 -0.041767 -0.036558 -0.030134 0.503744 4.941945 7 S 0.176355 -0.017934 0.002763 -0.000389 0.002628 -0.019596 8 O -0.052210 -0.001294 -0.000015 0.000000 -0.000078 -0.001898 9 O -0.053404 0.001486 -0.000041 -0.000005 0.000560 0.002475 10 O -0.063747 0.002621 0.000478 -0.000005 -0.000046 0.001165 11 H 0.002032 -0.000037 0.000008 0.000000 -0.000001 0.000160 12 H -0.043738 0.360912 -0.035542 0.004117 0.000340 0.004482 13 H 0.004986 -0.041973 0.363703 -0.041581 0.004379 0.000672 14 H 0.000445 0.004882 -0.042015 0.361950 -0.042090 0.004841 15 H 0.004880 0.000647 0.004394 -0.041485 0.363622 -0.042132 16 H -0.044236 0.004558 0.000331 0.004137 -0.035871 0.360213 7 8 9 10 11 12 1 C 0.176355 -0.052210 -0.053404 -0.063747 0.002032 -0.043738 2 C -0.017934 -0.001294 0.001486 0.002621 -0.000037 0.360912 3 C 0.002763 -0.000015 -0.000041 0.000478 0.000008 -0.035542 4 C -0.000389 0.000000 -0.000005 -0.000005 0.000000 0.004117 5 C 0.002628 -0.000078 0.000560 -0.000046 -0.000001 0.000340 6 C -0.019596 -0.001898 0.002475 0.001165 0.000160 0.004482 7 S 13.604748 0.175632 0.422385 0.458851 0.002573 -0.002035 8 O 0.175632 8.377030 -0.048399 -0.045537 0.232792 -0.000017 9 O 0.422385 -0.048399 8.231022 -0.039653 0.006485 0.000059 10 O 0.458851 -0.045537 -0.039653 8.166660 0.001164 0.007370 11 H 0.002573 0.232792 0.006485 0.001164 0.315795 -0.000005 12 H -0.002035 -0.000017 0.000059 0.007370 -0.000005 0.524927 13 H -0.000047 0.000001 0.000000 0.000002 0.000000 -0.005131 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000144 15 H -0.000041 0.000000 0.000002 0.000000 0.000000 0.000014 16 H -0.003409 -0.000128 0.008792 0.000057 -0.000026 -0.000150 13 14 15 16 1 C 0.004986 0.000445 0.004880 -0.044236 2 C -0.041973 0.004882 0.000647 0.004558 3 C 0.363703 -0.042015 0.004394 0.000331 4 C -0.041581 0.361950 -0.041485 0.004137 5 C 0.004379 -0.042090 0.363622 -0.035871 6 C 0.000672 0.004841 -0.042132 0.360213 7 S -0.000047 0.000005 -0.000041 -0.003409 8 O 0.000001 0.000000 0.000000 -0.000128 9 O 0.000000 0.000000 0.000002 0.008792 10 O 0.000002 0.000000 0.000000 0.000057 11 H 0.000000 0.000000 0.000000 -0.000026 12 H -0.005131 -0.000144 0.000014 -0.000150 13 H 0.570033 -0.005385 -0.000169 0.000014 14 H -0.005385 0.575170 -0.005393 -0.000145 15 H -0.000169 -0.005393 0.571571 -0.005172 16 H 0.000014 -0.000145 -0.005172 0.530708 Mulliken atomic charges: 1 1 C -0.150404 2 C -0.131389 3 C -0.127096 4 C -0.117401 5 C -0.126221 6 C -0.139551 7 S 1.197513 8 O -0.635878 9 O -0.531764 10 O -0.489379 11 H 0.439061 12 H 0.184542 13 H 0.150499 14 H 0.147879 15 H 0.149261 16 H 0.180328 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150404 2 C 0.053153 3 C 0.023403 4 C 0.030478 5 C 0.023039 6 C 0.040777 7 S 1.197513 8 O -0.196817 9 O -0.531764 10 O -0.489379 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.206068 2 C -0.037407 3 C -0.032181 4 C 0.032903 5 C -0.033971 6 C -0.043331 7 S 2.180114 8 O -0.822424 9 O -0.798317 10 O -0.773328 11 H 0.300285 12 H 0.078590 13 H 0.025320 14 H 0.028267 15 H 0.024292 16 H 0.077253 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.206068 2 C 0.041183 3 C -0.006860 4 C 0.061171 5 C -0.009679 6 C 0.033923 7 S 2.180114 8 O -0.522139 9 O -0.798317 10 O -0.773328 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1595.9584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7727 Y= 1.1821 Z= 2.0146 Tot= 4.4372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9507 YY= -61.2503 ZZ= -66.1992 XY= -3.2510 XZ= -5.7732 YZ= 2.2809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1827 YY= 0.8831 ZZ= -4.0658 XY= -3.2510 XZ= -5.7732 YZ= 2.2809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8170 YYY= -0.0516 ZZZ= 3.9139 XYY= 9.2237 XXY= 7.7739 XXZ= 17.3272 XZZ= -16.4739 YZZ= 5.3959 YYZ= 5.9253 XYZ= -6.7527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.4567 YYYY= -394.7651 ZZZZ= -168.9010 XXXY= -20.3255 XXXZ= -38.6537 YYYX= -1.9269 YYYZ= 1.2815 ZZZX= -15.1290 ZZZY= 9.7556 XXYY= -300.8521 XXZZ= -271.6749 YYZZ= -103.2693 XXYZ= 14.9807 YYXZ= -12.3931 ZZXY= -12.8793 N-N= 6.321985621417D+02 E-N=-3.277963159227D+03 KE= 8.502997688984D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.13533 120.98162 2 (A)--O -19.20699 29.02654 3 (A)--O -19.15937 29.02799 4 (A)--O -19.15712 29.02807 5 (A)--O -10.24101 15.88093 6 (A)--O -10.22301 15.88007 7 (A)--O -10.22236 15.88006 8 (A)--O -10.21894 15.87772 9 (A)--O -10.21713 15.88220 10 (A)--O -10.21671 15.88264 11 (A)--O -8.15909 18.52597 12 (A)--O -6.12512 17.51935 13 (A)--O -6.12294 17.50672 14 (A)--O -6.12170 17.51955 15 (A)--O -1.14617 2.60713 16 (A)--O -1.03977 2.79692 17 (A)--O -1.01751 2.92436 18 (A)--O -0.88482 1.52729 19 (A)--O -0.79010 1.75509 20 (A)--O -0.77362 1.61412 21 (A)--O -0.69147 2.23339 22 (A)--O -0.63352 1.47931 23 (A)--O -0.61688 1.83154 24 (A)--O -0.56561 1.50101 25 (A)--O -0.53314 2.05264 26 (A)--O -0.50204 1.85799 27 (A)--O -0.48660 1.96389 28 (A)--O -0.47048 1.87728 29 (A)--O -0.46719 1.41613 30 (A)--O -0.44918 1.21824 31 (A)--O -0.43984 2.44018 32 (A)--O -0.39860 1.20023 33 (A)--O -0.39329 1.43640 34 (A)--O -0.37309 1.42364 35 (A)--O -0.36707 2.09619 36 (A)--O -0.34825 2.21196 37 (A)--O -0.32762 2.29268 38 (A)--O -0.32494 2.07242 39 (A)--O -0.31020 2.41663 40 (A)--O -0.27906 1.33389 41 (A)--O -0.27707 1.14990 42 (A)--V -0.04710 1.56563 43 (A)--V -0.02661 1.36681 44 (A)--V 0.03605 2.44641 45 (A)--V 0.06844 1.88107 46 (A)--V 0.08349 2.13394 47 (A)--V 0.09470 2.37646 48 (A)--V 0.11421 2.16302 49 (A)--V 0.11786 2.37277 50 (A)--V 0.13004 1.15554 51 (A)--V 0.14655 1.90345 52 (A)--V 0.15605 1.61324 53 (A)--V 0.17114 1.27928 54 (A)--V 0.18459 1.36090 55 (A)--V 0.25881 1.63050 56 (A)--V 0.28017 1.46803 57 (A)--V 0.29124 1.57635 58 (A)--V 0.30178 1.68940 59 (A)--V 0.33795 1.93108 60 (A)--V 0.35108 2.32604 61 (A)--V 0.37936 1.77925 62 (A)--V 0.41372 2.38382 63 (A)--V 0.48716 1.96167 64 (A)--V 0.50966 2.02169 65 (A)--V 0.51390 2.05526 66 (A)--V 0.53996 2.61158 67 (A)--V 0.55859 2.47704 68 (A)--V 0.56882 2.01648 69 (A)--V 0.57157 2.16783 70 (A)--V 0.57693 2.62048 71 (A)--V 0.58749 2.24604 72 (A)--V 0.58763 2.24709 73 (A)--V 0.59898 2.12155 74 (A)--V 0.61578 2.19026 75 (A)--V 0.63862 2.19982 76 (A)--V 0.69021 2.24559 77 (A)--V 0.73596 2.48964 78 (A)--V 0.76090 2.45211 79 (A)--V 0.76694 2.82482 80 (A)--V 0.78644 2.39292 81 (A)--V 0.80297 2.58236 82 (A)--V 0.80625 2.56076 83 (A)--V 0.82447 2.70021 84 (A)--V 0.82724 2.61781 85 (A)--V 0.83551 2.56636 86 (A)--V 0.87741 2.72360 87 (A)--V 0.88064 2.51932 88 (A)--V 0.90645 2.70619 89 (A)--V 0.91845 2.78731 90 (A)--V 0.92298 3.04711 91 (A)--V 0.94762 2.99031 92 (A)--V 0.96935 2.77220 93 (A)--V 0.98717 2.86115 94 (A)--V 1.01499 3.06132 95 (A)--V 1.04635 2.73004 96 (A)--V 1.05647 2.86042 97 (A)--V 1.07551 2.87172 98 (A)--V 1.11761 3.00475 99 (A)--V 1.12589 2.83321 100 (A)--V 1.14694 2.77266 101 (A)--V 1.15243 3.41091 102 (A)--V 1.16455 3.63367 103 (A)--V 1.18327 3.25538 104 (A)--V 1.22025 3.33450 105 (A)--V 1.22824 2.52521 106 (A)--V 1.28258 2.81091 107 (A)--V 1.36855 2.60051 108 (A)--V 1.39502 2.74761 109 (A)--V 1.41208 2.54466 110 (A)--V 1.44526 2.69825 111 (A)--V 1.45181 2.69267 112 (A)--V 1.46453 2.67006 113 (A)--V 1.48145 2.68901 114 (A)--V 1.54411 2.74707 115 (A)--V 1.54677 2.73532 116 (A)--V 1.62708 2.79103 117 (A)--V 1.71962 2.92545 118 (A)--V 1.75091 2.95411 119 (A)--V 1.75525 2.99744 120 (A)--V 1.77662 3.03452 121 (A)--V 1.79172 2.91791 122 (A)--V 1.79998 2.94381 123 (A)--V 1.80693 3.19076 124 (A)--V 1.84178 3.10605 125 (A)--V 1.86126 3.16631 126 (A)--V 1.87219 3.15055 127 (A)--V 1.89283 3.22135 128 (A)--V 1.94467 3.38444 129 (A)--V 1.95519 3.47533 130 (A)--V 1.96200 3.46271 131 (A)--V 2.05005 3.56444 132 (A)--V 2.06999 3.60537 133 (A)--V 2.08604 3.51152 134 (A)--V 2.11848 3.52611 135 (A)--V 2.12465 3.35092 136 (A)--V 2.13111 3.48085 137 (A)--V 2.13485 3.45267 138 (A)--V 2.19862 3.59427 139 (A)--V 2.25015 3.69166 140 (A)--V 2.27246 3.57768 141 (A)--V 2.27899 3.58351 142 (A)--V 2.30141 3.60548 143 (A)--V 2.36990 4.07753 144 (A)--V 2.47307 4.29527 145 (A)--V 2.53631 4.21695 146 (A)--V 2.56095 4.08544 147 (A)--V 2.62255 3.93128 148 (A)--V 2.64625 4.53522 149 (A)--V 2.69021 4.50575 150 (A)--V 2.71401 4.57880 151 (A)--V 2.72204 4.61375 152 (A)--V 2.74679 4.34089 153 (A)--V 2.77243 4.67819 154 (A)--V 2.82345 5.05637 155 (A)--V 3.00627 4.94692 156 (A)--V 3.35906 5.29560 157 (A)--V 3.69476 10.28111 158 (A)--V 3.86066 10.74293 159 (A)--V 3.93249 10.94922 160 (A)--V 4.01669 12.07473 161 (A)--V 4.06603 10.23976 162 (A)--V 4.09078 10.20570 163 (A)--V 4.13240 10.41931 164 (A)--V 4.30193 10.14444 165 (A)--V 4.32544 10.21524 166 (A)--V 4.64154 10.41231 Total kinetic energy from orbitals= 8.502997688984D+02 Exact polarizability: 111.264 -1.028 90.069 0.879 0.179 43.892 Approx polarizability: 163.740 -1.083 166.751 4.627 -0.439 69.829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000453 -0.000002710 0.000000313 2 6 0.000001072 0.000002204 -0.000010316 3 6 -0.000000628 0.000000280 -0.000002989 4 6 -0.000001774 0.000001145 0.000000863 5 6 -0.000000334 0.000001121 0.000003977 6 6 -0.000000172 -0.000002094 0.000010177 7 16 -0.000009464 0.000004562 0.000002590 8 8 0.000001423 0.000006119 -0.000000995 9 8 0.000007443 -0.000001795 0.000000188 10 8 0.000002757 -0.000003138 -0.000004670 11 1 0.000004712 -0.000009143 -0.000001662 12 1 -0.000000123 0.000001312 -0.000005653 13 1 -0.000000739 0.000001346 -0.000005330 14 1 -0.000001589 0.000000916 0.000001150 15 1 -0.000001743 -0.000000420 0.000006840 16 1 -0.000000387 0.000000296 0.000005518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010316 RMS 0.000004015 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) -0.000003( 17) 0.000000( 33) 2 C 0.000001( 2) 0.000002( 18) -0.000010( 34) 3 C -0.000001( 3) 0.000000( 19) -0.000003( 35) 4 C -0.000002( 4) 0.000001( 20) 0.000001( 36) 5 C 0.000000( 5) 0.000001( 21) 0.000004( 37) 6 C 0.000000( 6) -0.000002( 22) 0.000010( 38) 7 S -0.000009( 7) 0.000005( 23) 0.000003( 39) 8 O 0.000001( 8) 0.000006( 24) -0.000001( 40) 9 O 0.000007( 9) -0.000002( 25) 0.000000( 41) 10 O 0.000003( 10) -0.000003( 26) -0.000005( 42) 11 H 0.000005( 11) -0.000009( 27) -0.000002( 43) 12 H 0.000000( 12) 0.000001( 28) -0.000006( 44) 13 H -0.000001( 13) 0.000001( 29) -0.000005( 45) 14 H -0.000002( 14) 0.000001( 30) 0.000001( 46) 15 H -0.000002( 15) 0.000000( 31) 0.000007( 47) 16 H 0.000000( 16) 0.000000( 32) 0.000006( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000010316 RMS 0.000004015 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 632.1985621417 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) = -856.036826657 A.U. after 11 cycles Convg = 0.4612D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13322 -19.20368 -19.15654 -19.15445 -10.24368 Alpha occ. eigenvalues -- -10.22678 -10.22616 -10.22515 -10.22268 -10.22227 Alpha occ. eigenvalues -- -8.15694 -6.12292 -6.12074 -6.11964 -1.14328 Alpha occ. eigenvalues -- -1.03645 -1.01460 -0.88908 -0.79378 -0.77827 Alpha occ. eigenvalues -- -0.69226 -0.63812 -0.61875 -0.56739 -0.53327 Alpha occ. eigenvalues -- -0.50318 -0.48817 -0.47268 -0.46935 -0.45384 Alpha occ. eigenvalues -- -0.43704 -0.40212 -0.39772 -0.37779 -0.36476 Alpha occ. eigenvalues -- -0.34581 -0.32486 -0.32366 -0.30710 -0.28284 Alpha occ. eigenvalues -- -0.28164 Alpha virt. eigenvalues -- -0.05073 -0.03140 0.03777 0.06632 0.08417 Alpha virt. eigenvalues -- 0.09412 0.11318 0.11665 0.12622 0.14376 Alpha virt. eigenvalues -- 0.15059 0.16528 0.18058 0.25547 0.27468 Alpha virt. eigenvalues -- 0.28703 0.29881 0.33923 0.35496 0.37954 Alpha virt. eigenvalues -- 0.41294 0.48412 0.50429 0.50930 0.53488 Alpha virt. eigenvalues -- 0.55564 0.56390 0.56720 0.57655 0.58060 Alpha virt. eigenvalues -- 0.58376 0.59523 0.61100 0.63418 0.68558 Alpha virt. eigenvalues -- 0.73813 0.76044 0.76947 0.78502 0.80052 Alpha virt. eigenvalues -- 0.80451 0.81956 0.82188 0.83568 0.87589 Alpha virt. eigenvalues -- 0.87748 0.90293 0.91288 0.92314 0.94906 Alpha virt. eigenvalues -- 0.96880 0.98778 1.01649 1.04555 1.05582 Alpha virt. eigenvalues -- 1.07366 1.11853 1.12390 1.14553 1.15293 Alpha virt. eigenvalues -- 1.16452 1.18384 1.22217 1.22520 1.28217 Alpha virt. eigenvalues -- 1.36490 1.39095 1.40760 1.44248 1.44882 Alpha virt. eigenvalues -- 1.46088 1.47661 1.54205 1.54965 1.62851 Alpha virt. eigenvalues -- 1.72114 1.75147 1.75275 1.77915 1.79377 Alpha virt. eigenvalues -- 1.80122 1.80667 1.84179 1.85842 1.87412 Alpha virt. eigenvalues -- 1.89168 1.94349 1.95249 1.95890 2.04880 Alpha virt. eigenvalues -- 2.06696 2.08785 2.11406 2.11998 2.12670 Alpha virt. eigenvalues -- 2.13069 2.20005 2.25170 2.26858 2.27496 Alpha virt. eigenvalues -- 2.29824 2.37200 2.47460 2.53334 2.55627 Alpha virt. eigenvalues -- 2.61786 2.64218 2.68567 2.71026 2.71941 Alpha virt. eigenvalues -- 2.74337 2.77244 2.82589 3.00191 3.35437 Alpha virt. eigenvalues -- 3.69806 3.86387 3.93554 4.01896 4.06036 Alpha virt. eigenvalues -- 4.08610 4.12904 4.29723 4.32109 4.63699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336735 0.483991 -0.027634 -0.038697 -0.028832 0.492507 2 C 0.483991 4.931997 0.507663 -0.029557 -0.035404 -0.042150 3 C -0.027634 0.507663 4.878930 0.543279 -0.030004 -0.036511 4 C -0.038697 -0.029557 0.543279 4.845909 0.544830 -0.030047 5 C -0.028832 -0.035404 -0.030004 0.544830 4.882816 0.502000 6 C 0.492507 -0.042150 -0.036511 -0.030047 0.502000 4.942547 7 S 0.171545 -0.017557 0.002762 -0.000384 0.002622 -0.019345 8 O -0.051390 -0.001347 -0.000019 0.000000 -0.000081 -0.001966 9 O -0.052804 0.001517 -0.000041 -0.000005 0.000571 0.002571 10 O -0.063142 0.002666 0.000485 -0.000006 -0.000046 0.001187 11 H 0.001949 -0.000035 0.000008 0.000000 -0.000001 0.000168 12 H -0.042524 0.360664 -0.035872 0.004086 0.000345 0.004515 13 H 0.005011 -0.041731 0.362816 -0.043115 0.004433 0.000669 14 H 0.000432 0.004982 -0.043321 0.360435 -0.043390 0.004940 15 H 0.004902 0.000645 0.004447 -0.043014 0.362741 -0.041884 16 H -0.042989 0.004592 0.000336 0.004104 -0.036177 0.359918 7 8 9 10 11 12 1 C 0.171545 -0.051390 -0.052804 -0.063142 0.001949 -0.042524 2 C -0.017557 -0.001347 0.001517 0.002666 -0.000035 0.360664 3 C 0.002762 -0.000019 -0.000041 0.000485 0.000008 -0.035872 4 C -0.000384 0.000000 -0.000005 -0.000006 0.000000 0.004086 5 C 0.002622 -0.000081 0.000571 -0.000046 -0.000001 0.000345 6 C -0.019345 -0.001966 0.002571 0.001187 0.000168 0.004515 7 S 13.602138 0.177854 0.422376 0.459253 0.002300 -0.001898 8 O 0.177854 8.373076 -0.048515 -0.045696 0.233638 -0.000013 9 O 0.422376 -0.048515 8.226228 -0.039739 0.006362 0.000062 10 O 0.459253 -0.045696 -0.039739 8.161616 0.001142 0.007580 11 H 0.002300 0.233638 0.006362 0.001142 0.311816 -0.000004 12 H -0.001898 -0.000013 0.000062 0.007580 -0.000004 0.520404 13 H -0.000042 0.000001 0.000000 0.000002 0.000000 -0.005129 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000146 15 H -0.000036 0.000001 0.000002 0.000000 0.000000 0.000014 16 H -0.003260 -0.000124 0.009055 0.000060 -0.000027 -0.000148 13 14 15 16 1 C 0.005011 0.000432 0.004902 -0.042989 2 C -0.041731 0.004982 0.000645 0.004592 3 C 0.362816 -0.043321 0.004447 0.000336 4 C -0.043115 0.360435 -0.043014 0.004104 5 C 0.004433 -0.043390 0.362741 -0.036177 6 C 0.000669 0.004940 -0.041884 0.359918 7 S -0.000042 0.000005 -0.000036 -0.003260 8 O 0.000001 0.000000 0.000001 -0.000124 9 O 0.000000 0.000000 0.000002 0.009055 10 O 0.000002 0.000000 0.000000 0.000060 11 H 0.000000 0.000000 0.000000 -0.000027 12 H -0.005129 -0.000146 0.000014 -0.000148 13 H 0.578763 -0.005571 -0.000172 0.000014 14 H -0.005571 0.591524 -0.005578 -0.000147 15 H -0.000172 -0.005578 0.580195 -0.005166 16 H 0.000014 -0.000147 -0.005166 0.526063 Mulliken atomic charges: 1 1 C -0.149063 2 C -0.130938 3 C -0.127325 4 C -0.117819 5 C -0.126424 6 C -0.139120 7 S 1.201669 8 O -0.635418 9 O -0.527639 10 O -0.485363 11 H 0.442685 12 H 0.188065 13 H 0.144053 14 H 0.135834 15 H 0.142906 16 H 0.183897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.149063 2 C 0.057128 3 C 0.016728 4 C 0.018015 5 C 0.016481 6 C 0.044777 7 S 1.201669 8 O -0.192732 9 O -0.527639 10 O -0.485363 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.201143 2 C -0.039608 3 C -0.030657 4 C 0.028263 5 C -0.032375 6 C -0.045585 7 S 2.171762 8 O -0.818744 9 O -0.790054 10 O -0.764825 11 H 0.305144 12 H 0.081322 13 H 0.019660 14 H 0.018058 15 H 0.018716 16 H 0.080068 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.201143 2 C 0.041714 3 C -0.010997 4 C 0.046320 5 C -0.013659 6 C 0.034483 7 S 2.171762 8 O -0.513600 9 O -0.790054 10 O -0.764825 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1596.5750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2380 Y= 1.1869 Z= 2.0103 Tot= 3.9918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8273 YY= -61.2677 ZZ= -66.1346 XY= -3.2706 XZ= -5.8079 YZ= 2.2989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 1.1422 ZZ= -3.7247 XY= -3.2706 XZ= -5.8079 YZ= 2.2989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7492 YYY= -0.0452 ZZZ= 3.9820 XYY= 8.2119 XXY= 7.8097 XXZ= 17.2873 XZZ= -16.9659 YZZ= 5.4117 YYZ= 5.8735 XYZ= -6.7787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1318.0853 YYYY= -395.1665 ZZZZ= -168.5918 XXXY= -20.5079 XXXZ= -39.1277 YYYX= -1.9806 YYYZ= 1.3267 ZZZX= -15.3975 ZZZY= 9.8139 XXYY= -302.6548 XXZZ= -271.7507 YYZZ= -103.2083 XXYZ= 15.1245 YYXZ= -12.3307 ZZXY= -12.9190 N-N= 6.321985621417D+02 E-N=-3.277877273316D+03 KE= 8.502956044017D+02 Exact polarizability: 111.406 -0.999 90.156 0.892 0.161 43.889 Approx polarizability: 163.771 -1.024 166.981 4.635 -0.458 69.893 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588159 -0.000014198 0.000248275 2 6 0.000127774 0.000218329 -0.000038048 3 6 0.000119535 0.000175714 -0.000014737 4 6 -0.000288425 0.000004269 -0.000019899 5 6 0.000132118 -0.000177951 -0.000002467 6 6 0.000113583 -0.000233950 -0.000042274 7 16 -0.005020773 0.000049713 0.000384430 8 8 0.001609115 -0.000036804 -0.000910774 9 8 0.001691727 -0.000509277 0.000051450 10 8 0.001692698 0.000479374 0.000192699 11 1 -0.000646787 0.000040159 0.000105819 12 1 -0.000157595 0.000069626 -0.000010009 13 1 -0.000000434 -0.000134520 0.000011247 14 1 0.000205751 0.000004480 0.000018116 15 1 -0.000004660 0.000138779 0.000017215 16 1 -0.000161786 -0.000073745 0.000008958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020773 RMS 0.000869968 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 632.1985621417 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) = -856.042436338 A.U. after 11 cycles Convg = 0.4447D-08 -V/T = 2.0067 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13743 -19.21031 -19.16221 -19.15981 -10.23835 Alpha occ. eigenvalues -- -10.21926 -10.21859 -10.21278 -10.21158 -10.21116 Alpha occ. eigenvalues -- -8.16124 -6.12730 -6.12512 -6.12374 -1.14907 Alpha occ. eigenvalues -- -1.04310 -1.02044 -0.88064 -0.78651 -0.76901 Alpha occ. eigenvalues -- -0.69082 -0.62896 -0.61511 -0.56394 -0.53349 Alpha occ. eigenvalues -- -0.50040 -0.48648 -0.46923 -0.46268 -0.44458 Alpha occ. eigenvalues -- -0.44251 -0.39558 -0.38899 -0.36983 -0.36752 Alpha occ. eigenvalues -- -0.35056 -0.33044 -0.32614 -0.31330 -0.27517 Alpha occ. eigenvalues -- -0.27241 Alpha virt. eigenvalues -- -0.04360 -0.02182 0.03363 0.06994 0.08178 Alpha virt. eigenvalues -- 0.09543 0.11394 0.12032 0.13478 0.14959 Alpha virt. eigenvalues -- 0.16066 0.17836 0.18894 0.26199 0.28544 Alpha virt. eigenvalues -- 0.29522 0.30478 0.33641 0.34780 0.37931 Alpha virt. eigenvalues -- 0.41443 0.49010 0.51493 0.51848 0.54498 Alpha virt. eigenvalues -- 0.56156 0.57371 0.57549 0.57724 0.59131 Alpha virt. eigenvalues -- 0.59460 0.60325 0.62063 0.64316 0.69474 Alpha virt. eigenvalues -- 0.73381 0.76101 0.76423 0.78785 0.80383 Alpha virt. eigenvalues -- 0.80819 0.82845 0.83276 0.83752 0.87884 Alpha virt. eigenvalues -- 0.88360 0.91000 0.92139 0.92562 0.94639 Alpha virt. eigenvalues -- 0.96973 0.98633 1.01383 1.04686 1.05698 Alpha virt. eigenvalues -- 1.07772 1.11604 1.12826 1.14859 1.15164 Alpha virt. eigenvalues -- 1.16453 1.18356 1.21733 1.23228 1.28305 Alpha virt. eigenvalues -- 1.37205 1.39902 1.41657 1.44694 1.45533 Alpha virt. eigenvalues -- 1.46886 1.48629 1.54375 1.54638 1.62556 Alpha virt. eigenvalues -- 1.71773 1.75025 1.75768 1.77425 1.78894 Alpha virt. eigenvalues -- 1.79803 1.80828 1.84192 1.86389 1.87028 Alpha virt. eigenvalues -- 1.89449 1.94476 1.95854 1.96554 2.05113 Alpha virt. eigenvalues -- 2.07241 2.08502 2.12288 2.12930 2.13543 Alpha virt. eigenvalues -- 2.13903 2.19727 2.24820 2.27638 2.28316 Alpha virt. eigenvalues -- 2.30472 2.36790 2.47123 2.53954 2.56563 Alpha virt. eigenvalues -- 2.62722 2.65027 2.69472 2.71763 2.72418 Alpha virt. eigenvalues -- 2.75001 2.77319 2.82107 3.01064 3.36373 Alpha virt. eigenvalues -- 3.69146 3.85744 3.92941 4.01442 4.07167 Alpha virt. eigenvalues -- 4.09544 4.13578 4.30663 4.32976 4.64609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340806 0.483134 -0.027464 -0.038831 -0.028721 0.491219 2 C 0.483134 4.931487 0.510549 -0.029757 -0.035503 -0.041415 3 C -0.027464 0.510549 4.871521 0.543066 -0.030690 -0.036587 4 C -0.038831 -0.029757 0.543066 4.837009 0.544567 -0.030235 5 C -0.028721 -0.035503 -0.030690 0.544567 4.875237 0.505310 6 C 0.491219 -0.041415 -0.036587 -0.030235 0.505310 4.941700 7 S 0.181072 -0.018314 0.002762 -0.000396 0.002633 -0.019854 8 O -0.053027 -0.001243 -0.000012 0.000000 -0.000076 -0.001831 9 O -0.054003 0.001454 -0.000041 -0.000005 0.000551 0.002380 10 O -0.064350 0.002575 0.000471 -0.000005 -0.000045 0.001142 11 H 0.002118 -0.000038 0.000008 0.000000 -0.000001 0.000151 12 H -0.044993 0.361134 -0.035197 0.004147 0.000335 0.004449 13 H 0.004961 -0.042196 0.364503 -0.040089 0.004326 0.000674 14 H 0.000456 0.004786 -0.040749 0.363199 -0.040830 0.004745 15 H 0.004859 0.000649 0.004343 -0.039998 0.364419 -0.042361 16 H -0.045524 0.004523 0.000327 0.004168 -0.035550 0.360478 7 8 9 10 11 12 1 C 0.181072 -0.053027 -0.054003 -0.064350 0.002118 -0.044993 2 C -0.018314 -0.001243 0.001454 0.002575 -0.000038 0.361134 3 C 0.002762 -0.000012 -0.000041 0.000471 0.000008 -0.035197 4 C -0.000396 0.000000 -0.000005 -0.000005 0.000000 0.004147 5 C 0.002633 -0.000076 0.000551 -0.000045 -0.000001 0.000335 6 C -0.019854 -0.001831 0.002380 0.001142 0.000151 0.004449 7 S 13.607981 0.173277 0.422273 0.458323 0.002859 -0.002164 8 O 0.173277 8.381088 -0.048274 -0.045372 0.231891 -0.000022 9 O 0.422273 -0.048274 8.235864 -0.039558 0.006609 0.000057 10 O 0.458323 -0.045372 -0.039558 8.171757 0.001185 0.007162 11 H 0.002859 0.231891 0.006609 0.001185 0.319845 -0.000005 12 H -0.002164 -0.000022 0.000057 0.007162 -0.000005 0.529505 13 H -0.000052 0.000001 0.000000 0.000002 0.000000 -0.005133 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000142 15 H -0.000045 0.000000 0.000002 0.000000 0.000000 0.000014 16 H -0.003550 -0.000132 0.008531 0.000054 -0.000025 -0.000152 13 14 15 16 1 C 0.004961 0.000456 0.004859 -0.045524 2 C -0.042196 0.004786 0.000649 0.004523 3 C 0.364503 -0.040749 0.004343 0.000327 4 C -0.040089 0.363199 -0.039998 0.004168 5 C 0.004326 -0.040830 0.364419 -0.035550 6 C 0.000674 0.004745 -0.042361 0.360478 7 S -0.000052 0.000005 -0.000045 -0.003550 8 O 0.000001 0.000000 0.000000 -0.000132 9 O 0.000000 0.000000 0.000002 0.008531 10 O 0.000002 0.000000 0.000000 0.000054 11 H 0.000000 0.000000 0.000000 -0.000025 12 H -0.005133 -0.000142 0.000014 -0.000152 13 H 0.561460 -0.005208 -0.000166 0.000014 14 H -0.005208 0.559351 -0.005215 -0.000143 15 H -0.000166 -0.005215 0.563100 -0.005177 16 H 0.000014 -0.000143 -0.005177 0.535414 Mulliken atomic charges: 1 1 C -0.151713 2 C -0.131824 3 C -0.126810 4 C -0.116840 5 C -0.125962 6 C -0.139966 7 S 1.193190 8 O -0.636270 9 O -0.535840 10 O -0.493342 11 H 0.435404 12 H 0.181006 13 H 0.156903 14 H 0.159746 15 H 0.155576 16 H 0.176744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.151713 2 C 0.049181 3 C 0.030093 4 C 0.042906 5 C 0.029614 6 C 0.036778 7 S 1.193190 8 O -0.200865 9 O -0.535840 10 O -0.493342 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.210989 2 C -0.035144 3 C -0.033730 4 C 0.037656 5 C -0.035573 6 C -0.041048 7 S 2.188306 8 O -0.826086 9 O -0.806489 10 O -0.781696 11 H 0.295357 12 H 0.075833 13 H 0.030966 14 H 0.038361 15 H 0.029849 16 H 0.074428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.210989 2 C 0.040689 3 C -0.002763 4 C 0.076017 5 C -0.005725 6 C 0.033380 7 S 2.188306 8 O -0.530730 9 O -0.806489 10 O -0.781696 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1595.3473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3069 Y= 1.1771 Z= 2.0187 Tot= 4.9000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0797 YY= -61.2341 ZZ= -66.2644 XY= -3.2311 XZ= -5.7384 YZ= 2.2627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7797 YY= 0.6253 ZZ= -4.4050 XY= -3.2311 XZ= -5.7384 YZ= 2.2627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3517 YYY= -0.0582 ZZZ= 3.8456 XYY= 10.2317 XXY= 7.7372 XXZ= 17.3652 XZZ= -15.9822 YZZ= 5.3797 YYZ= 5.9765 XYZ= -6.7261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.0211 YYYY= -394.3775 ZZZZ= -169.2133 XXXY= -20.1410 XXXZ= -38.1805 YYYX= -1.8724 YYYZ= 1.2362 ZZZX= -14.8597 ZZZY= 9.6965 XXYY= -299.0644 XXZZ= -271.6062 YYZZ= -103.3322 XXYZ= 14.8357 YYXZ= -12.4544 ZZXY= -12.8383 N-N= 6.321985621417D+02 E-N=-3.278048855451D+03 KE= 8.503041295337D+02 Exact polarizability: 111.174 -1.057 89.983 0.866 0.199 43.899 Approx polarizability: 163.816 -1.139 166.531 4.620 -0.419 69.776 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623133 0.000011012 -0.000248272 2 6 -0.000102087 -0.000238744 0.000019133 3 6 -0.000132385 -0.000186222 0.000007571 4 6 0.000300198 0.000000184 0.000021276 5 6 -0.000144092 0.000190933 0.000008628 6 6 -0.000098490 0.000253635 0.000063284 7 16 0.005052627 -0.000023793 -0.000387033 8 8 -0.001611366 0.000028515 0.000920947 9 8 -0.001716749 0.000513190 -0.000053867 10 8 -0.001723381 -0.000508649 -0.000207417 11 1 0.000622106 -0.000047010 -0.000104350 12 1 0.000153620 -0.000073194 -0.000001500 13 1 0.000015485 0.000126680 -0.000021369 14 1 -0.000160807 -0.000000522 -0.000014616 15 1 0.000014119 -0.000125760 -0.000004027 16 1 0.000154337 0.000079743 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052627 RMS 0.000877072 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 632.1985621417 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) = -856.038714810 A.U. after 10 cycles Convg = 0.5085D-08 -V/T = 2.0067 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13538 -19.20720 -19.16041 -19.15629 -10.24107 Alpha occ. eigenvalues -- -10.22424 -10.22123 -10.21908 -10.21840 -10.21548 Alpha occ. eigenvalues -- -8.15915 -6.12517 -6.12299 -6.12175 -1.14632 Alpha occ. eigenvalues -- -1.03983 -1.01774 -0.88489 -0.79017 -0.77368 Alpha occ. eigenvalues -- -0.69157 -0.63359 -0.61697 -0.56575 -0.53349 Alpha occ. eigenvalues -- -0.50225 -0.48636 -0.47035 -0.46729 -0.44921 Alpha occ. eigenvalues -- -0.44021 -0.39862 -0.39330 -0.37308 -0.36691 Alpha occ. eigenvalues -- -0.34846 -0.32792 -0.32475 -0.31032 -0.27904 Alpha occ. eigenvalues -- -0.27712 Alpha virt. eigenvalues -- -0.04716 -0.02668 0.03527 0.06808 0.08270 Alpha virt. eigenvalues -- 0.09388 0.11439 0.11730 0.12991 0.14671 Alpha virt. eigenvalues -- 0.15615 0.16958 0.18620 0.25869 0.28023 Alpha virt. eigenvalues -- 0.29098 0.30196 0.33801 0.35107 0.37974 Alpha virt. eigenvalues -- 0.41331 0.48707 0.50956 0.51382 0.53989 Alpha virt. eigenvalues -- 0.55853 0.56851 0.57148 0.57692 0.58700 Alpha virt. eigenvalues -- 0.58813 0.59914 0.61572 0.63857 0.69025 Alpha virt. eigenvalues -- 0.73558 0.76045 0.76678 0.78633 0.80254 Alpha virt. eigenvalues -- 0.80689 0.82316 0.82809 0.83551 0.87740 Alpha virt. eigenvalues -- 0.88054 0.90603 0.91855 0.92277 0.94786 Alpha virt. eigenvalues -- 0.96888 0.98762 1.01511 1.04589 1.05693 Alpha virt. eigenvalues -- 1.07528 1.11678 1.12668 1.14620 1.15316 Alpha virt. eigenvalues -- 1.16415 1.18352 1.22027 1.22823 1.28249 Alpha virt. eigenvalues -- 1.36844 1.39493 1.41202 1.44527 1.45139 Alpha virt. eigenvalues -- 1.46446 1.48146 1.54409 1.54735 1.62664 Alpha virt. eigenvalues -- 1.71967 1.75102 1.75494 1.77671 1.79048 Alpha virt. eigenvalues -- 1.80082 1.80703 1.84155 1.86137 1.87231 Alpha virt. eigenvalues -- 1.89277 1.94469 1.95524 1.96190 2.04973 Alpha virt. eigenvalues -- 2.07009 2.08581 2.11841 2.12458 2.13115 Alpha virt. eigenvalues -- 2.13471 2.19868 2.24999 2.27241 2.27889 Alpha virt. eigenvalues -- 2.30140 2.36993 2.47300 2.53628 2.56084 Alpha virt. eigenvalues -- 2.62250 2.64618 2.69015 2.71388 2.72188 Alpha virt. eigenvalues -- 2.74679 2.77218 2.82371 3.00624 3.35900 Alpha virt. eigenvalues -- 3.69509 3.85935 3.93336 4.01665 4.06592 Alpha virt. eigenvalues -- 4.09079 4.13234 4.30187 4.32536 4.64149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338858 0.483927 -0.027645 -0.038759 -0.028709 0.491675 2 C 0.483927 4.928842 0.509625 -0.029935 -0.035435 -0.041685 3 C -0.027645 0.509625 4.871207 0.543385 -0.030330 -0.036632 4 C -0.038759 -0.029935 0.543385 4.841403 0.544433 -0.029856 5 C -0.028709 -0.035435 -0.030330 0.544433 4.883118 0.503291 6 C 0.491675 -0.041685 -0.036632 -0.029856 0.503291 4.944910 7 S 0.175913 -0.018363 0.002780 -0.000391 0.002596 -0.019317 8 O -0.052220 -0.001287 -0.000016 0.000000 -0.000078 -0.001923 9 O -0.053652 0.001467 -0.000041 -0.000005 0.000564 0.002578 10 O -0.063410 0.002526 0.000474 -0.000006 -0.000045 0.001178 11 H 0.002024 -0.000037 0.000008 0.000000 -0.000001 0.000160 12 H -0.043305 0.361472 -0.034140 0.004038 0.000366 0.004392 13 H 0.004879 -0.040459 0.364629 -0.040973 0.004297 0.000688 14 H 0.000445 0.004878 -0.041032 0.361944 -0.043087 0.004847 15 H 0.004987 0.000629 0.004480 -0.042107 0.362490 -0.043687 16 H -0.044641 0.004654 0.000303 0.004217 -0.037323 0.359413 7 8 9 10 11 12 1 C 0.175913 -0.052220 -0.053652 -0.063410 0.002024 -0.043305 2 C -0.018363 -0.001287 0.001467 0.002526 -0.000037 0.361472 3 C 0.002780 -0.000016 -0.000041 0.000474 0.000008 -0.034140 4 C -0.000391 0.000000 -0.000005 -0.000006 0.000000 0.004038 5 C 0.002596 -0.000078 0.000564 -0.000045 -0.000001 0.000366 6 C -0.019317 -0.001923 0.002578 0.001178 0.000160 0.004392 7 S 13.606213 0.175264 0.420278 0.460229 0.002816 -0.001997 8 O 0.175264 8.375276 -0.048410 -0.045498 0.231983 -0.000019 9 O 0.420278 -0.048410 8.239382 -0.039649 0.006541 0.000058 10 O 0.460229 -0.045498 -0.039649 8.158670 0.001187 0.007142 11 H 0.002816 0.231983 0.006541 0.001187 0.319349 -0.000005 12 H -0.001997 -0.000019 0.000058 0.007142 -0.000005 0.513931 13 H -0.000047 0.000001 0.000000 0.000002 0.000000 -0.004951 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000142 15 H -0.000041 0.000001 0.000002 0.000000 0.000000 0.000014 16 H -0.003463 -0.000126 0.009057 0.000058 -0.000028 -0.000150 13 14 15 16 1 C 0.004879 0.000445 0.004987 -0.044641 2 C -0.040459 0.004878 0.000629 0.004654 3 C 0.364629 -0.041032 0.004480 0.000303 4 C -0.040973 0.361944 -0.042107 0.004217 5 C 0.004297 -0.043087 0.362490 -0.037323 6 C 0.000688 0.004847 -0.043687 0.359413 7 S -0.000047 0.000005 -0.000041 -0.003463 8 O 0.000001 0.000000 0.000001 -0.000126 9 O 0.000000 0.000000 0.000002 0.009057 10 O 0.000002 0.000000 0.000000 0.000058 11 H 0.000000 0.000000 0.000000 -0.000028 12 H -0.004951 -0.000142 0.000014 -0.000150 13 H 0.557321 -0.005285 -0.000169 0.000014 14 H -0.005285 0.575249 -0.005498 -0.000147 15 H -0.000169 -0.005498 0.584729 -0.005360 16 H 0.000014 -0.000147 -0.005360 0.541977 Mulliken atomic charges: 1 1 C -0.150369 2 C -0.130818 3 C -0.127055 4 C -0.117388 5 C -0.126146 6 C -0.140030 7 S 1.197524 8 O -0.632946 9 O -0.538170 10 O -0.482859 11 H 0.436004 12 H 0.193295 13 H 0.160054 14 H 0.147824 15 H 0.139533 16 H 0.171547 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150369 2 C 0.062477 3 C 0.032999 4 C 0.030436 5 C 0.013387 6 C 0.031516 7 S 1.197524 8 O -0.196942 9 O -0.538170 10 O -0.482859 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.205754 2 C -0.035898 3 C -0.030502 4 C 0.032888 5 C -0.035562 6 C -0.044996 7 S 2.179481 8 O -0.818531 9 O -0.807243 10 O -0.763965 11 H 0.296428 12 H 0.084576 13 H 0.033264 14 H 0.028226 15 H 0.016254 16 H 0.071336 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.205754 2 C 0.048677 3 C 0.002762 4 C 0.061113 5 C -0.019308 6 C 0.026340 7 S 2.179481 8 O -0.522103 9 O -0.807243 10 O -0.763965 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1595.9833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7774 Y= 0.7494 Z= 2.0136 Tot= 4.3457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9711 YY= -61.2625 ZZ= -66.2001 XY= -3.5933 XZ= -5.7429 YZ= 2.3179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1735 YY= 0.8820 ZZ= -4.0555 XY= -3.5933 XZ= -5.7429 YZ= 2.3179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8888 YYY= -2.1903 ZZZ= 3.8967 XYY= 9.2324 XXY= 5.7331 XXZ= 17.2982 XZZ= -16.4587 YZZ= 5.0814 YYZ= 5.9358 XYZ= -6.8256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.6931 YYYY= -394.8641 ZZZZ= -168.9275 XXXY= -23.9142 XXXZ= -38.3936 YYYX= -4.3465 YYYZ= 1.4901 ZZZX= -15.0263 ZZZY= 9.7565 XXYY= -300.9491 XXZZ= -271.7394 YYZZ= -103.2756 XXYZ= 15.0590 YYXZ= -12.2889 ZZXY= -12.9385 N-N= 6.321985621417D+02 E-N=-3.277956537863D+03 KE= 8.503006789591D+02 Exact polarizability: 111.295 -0.942 90.084 0.861 0.201 43.913 Approx polarizability: 163.778 -0.939 166.795 4.616 -0.337 69.865 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006408 0.000238471 0.000008976 2 6 -0.000300829 -0.000007211 -0.000039430 3 6 0.000344641 -0.000122537 0.000014329 4 6 0.000001362 -0.000032408 0.000004847 5 6 -0.000332993 -0.000130992 0.000007350 6 6 0.000287277 0.000021158 0.000045713 7 16 0.000078633 -0.003333058 -0.000209664 8 8 0.000058696 0.000754246 0.000095937 9 8 -0.000332851 0.001623199 -0.000106976 10 8 0.000256588 0.001505465 0.000258562 11 1 -0.000052612 -0.000434310 -0.000062514 12 1 0.000088427 -0.000081736 0.000004146 13 1 -0.000117423 0.000072196 -0.000013767 14 1 0.000002497 -0.000131302 -0.000000994 15 1 0.000125901 0.000107776 -0.000002001 16 1 -0.000100906 -0.000048958 -0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333058 RMS 0.000606917 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 632.1985621417 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) = -856.040472483 A.U. after 10 cycles Convg = 0.5229D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13529 -19.20679 -19.15834 -19.15797 -10.24096 Alpha occ. eigenvalues -- -10.22351 -10.22180 -10.21892 -10.21794 -10.21580 Alpha occ. eigenvalues -- -8.15905 -6.12507 -6.12289 -6.12166 -1.14604 Alpha occ. eigenvalues -- -1.03974 -1.01726 -0.88479 -0.79005 -0.77359 Alpha occ. eigenvalues -- -0.69138 -0.63349 -0.61681 -0.56552 -0.53286 Alpha occ. eigenvalues -- -0.50186 -0.48687 -0.47064 -0.46717 -0.44913 Alpha occ. eigenvalues -- -0.43946 -0.39860 -0.39329 -0.37303 -0.36726 Alpha occ. eigenvalues -- -0.34808 -0.32787 -0.32458 -0.31004 -0.27910 Alpha occ. eigenvalues -- -0.27701 Alpha virt. eigenvalues -- -0.04705 -0.02658 0.03671 0.06850 0.08423 Alpha virt. eigenvalues -- 0.09527 0.11397 0.11835 0.13006 0.14642 Alpha virt. eigenvalues -- 0.15630 0.17032 0.18568 0.25870 0.28029 Alpha virt. eigenvalues -- 0.29141 0.30173 0.33788 0.35107 0.37896 Alpha virt. eigenvalues -- 0.41414 0.48721 0.50967 0.51397 0.53999 Alpha virt. eigenvalues -- 0.55862 0.56879 0.57165 0.57692 0.58691 Alpha virt. eigenvalues -- 0.58834 0.59909 0.61583 0.63864 0.69027 Alpha virt. eigenvalues -- 0.73626 0.76075 0.76742 0.78638 0.80320 Alpha virt. eigenvalues -- 0.80582 0.82522 0.82700 0.83564 0.87723 Alpha virt. eigenvalues -- 0.88077 0.90707 0.91842 0.92323 0.94742 Alpha virt. eigenvalues -- 0.96984 0.98671 1.01484 1.04670 1.05612 Alpha virt. eigenvalues -- 1.07574 1.11840 1.12501 1.14767 1.15173 Alpha virt. eigenvalues -- 1.16500 1.18304 1.22027 1.22824 1.28267 Alpha virt. eigenvalues -- 1.36865 1.39509 1.41215 1.44521 1.45221 Alpha virt. eigenvalues -- 1.46457 1.48147 1.54409 1.54620 1.62753 Alpha virt. eigenvalues -- 1.71956 1.75077 1.75553 1.77650 1.79293 Alpha virt. eigenvalues -- 1.79903 1.80689 1.84198 1.86117 1.87209 Alpha virt. eigenvalues -- 1.89286 1.94463 1.95513 1.96214 2.05035 Alpha virt. eigenvalues -- 2.06987 2.08624 2.11853 2.12469 2.13105 Alpha virt. eigenvalues -- 2.13497 2.19857 2.25030 2.27248 2.27909 Alpha virt. eigenvalues -- 2.30143 2.36986 2.47314 2.53633 2.56104 Alpha virt. eigenvalues -- 2.62259 2.64631 2.69025 2.71408 2.72220 Alpha virt. eigenvalues -- 2.74679 2.77261 2.82326 3.00629 3.35910 Alpha virt. eigenvalues -- 3.69442 3.86196 3.93162 4.01674 4.06603 Alpha virt. eigenvalues -- 4.09082 4.13247 4.30197 4.32550 4.64159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338392 0.483264 -0.027453 -0.038758 -0.028842 0.492114 2 C 0.483264 4.934534 0.508740 -0.029365 -0.035499 -0.041859 3 C -0.027453 0.508740 4.879216 0.542920 -0.030360 -0.036492 4 C -0.038758 -0.029365 0.542920 4.841342 0.544924 -0.030411 5 C -0.028842 -0.035499 -0.030360 0.544924 4.874910 0.504174 6 C 0.492114 -0.041859 -0.036492 -0.030411 0.504174 4.939227 7 S 0.176769 -0.017506 0.002746 -0.000388 0.002661 -0.019880 8 O -0.052201 -0.001302 -0.000015 0.000000 -0.000079 -0.001873 9 O -0.053151 0.001505 -0.000040 -0.000005 0.000557 0.002371 10 O -0.064080 0.002714 0.000482 -0.000005 -0.000046 0.001151 11 H 0.002039 -0.000037 0.000007 0.000000 -0.000001 0.000159 12 H -0.044167 0.360211 -0.036991 0.004197 0.000313 0.004576 13 H 0.005095 -0.043536 0.362602 -0.042191 0.004463 0.000654 14 H 0.000445 0.004887 -0.042997 0.361958 -0.041093 0.004835 15 H 0.004776 0.000665 0.004312 -0.040866 0.364577 -0.040626 16 H -0.043825 0.004465 0.000358 0.004059 -0.034465 0.360872 7 8 9 10 11 12 1 C 0.176769 -0.052201 -0.053151 -0.064080 0.002039 -0.044167 2 C -0.017506 -0.001302 0.001505 0.002714 -0.000037 0.360211 3 C 0.002746 -0.000015 -0.000040 0.000482 0.000007 -0.036991 4 C -0.000388 0.000000 -0.000005 -0.000005 0.000000 0.004197 5 C 0.002661 -0.000079 0.000557 -0.000046 -0.000001 0.000313 6 C -0.019880 -0.001873 0.002371 0.001151 0.000159 0.004576 7 S 13.603548 0.175979 0.424410 0.457394 0.002332 -0.002080 8 O 0.175979 8.378809 -0.048384 -0.045574 0.233570 -0.000015 9 O 0.424410 -0.048384 8.222697 -0.039654 0.006429 0.000060 10 O 0.457394 -0.045574 -0.039654 8.174684 0.001142 0.007602 11 H 0.002332 0.233570 0.006429 0.001142 0.312286 -0.000005 12 H -0.002080 -0.000015 0.000060 0.007602 -0.000005 0.536215 13 H -0.000048 0.000001 0.000000 0.000002 0.000000 -0.005318 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000146 15 H -0.000041 0.000000 0.000002 0.000000 0.000000 0.000014 16 H -0.003361 -0.000129 0.008531 0.000056 -0.000025 -0.000150 13 14 15 16 1 C 0.005095 0.000445 0.004776 -0.043825 2 C -0.043536 0.004887 0.000665 0.004465 3 C 0.362602 -0.042997 0.004312 0.000358 4 C -0.042191 0.361958 -0.040866 0.004059 5 C 0.004463 -0.041093 0.364577 -0.034465 6 C 0.000654 0.004835 -0.040626 0.360872 7 S -0.000048 0.000005 -0.000041 -0.003361 8 O 0.000001 0.000000 0.000000 -0.000129 9 O 0.000000 0.000000 0.000002 0.008531 10 O 0.000002 0.000000 0.000000 0.000056 11 H 0.000000 0.000000 0.000000 -0.000025 12 H -0.005318 -0.000146 0.000014 -0.000150 13 H 0.583091 -0.005488 -0.000169 0.000014 14 H -0.005488 0.575082 -0.005291 -0.000143 15 H -0.000169 -0.005291 0.558764 -0.004990 16 H 0.000014 -0.000143 -0.004990 0.519728 Mulliken atomic charges: 1 1 C -0.150418 2 C -0.131879 3 C -0.127034 4 C -0.117409 5 C -0.126194 6 C -0.138992 7 S 1.197460 8 O -0.638787 9 O -0.525325 10 O -0.495867 11 H 0.442103 12 H 0.175685 13 H 0.140830 14 H 0.147946 15 H 0.158874 16 H 0.189007 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150418 2 C 0.043806 3 C 0.013796 4 C 0.030537 5 C 0.032680 6 C 0.050016 7 S 1.197460 8 O -0.196684 9 O -0.525325 10 O -0.495867 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.206281 2 C -0.038907 3 C -0.033782 4 C 0.032855 5 C -0.032283 6 C -0.041678 7 S 2.180626 8 O -0.826322 9 O -0.789321 10 O -0.782581 11 H 0.304136 12 H 0.072529 13 H 0.017313 14 H 0.028327 15 H 0.032259 16 H 0.083110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.206281 2 C 0.033622 3 C -0.016469 4 C 0.061182 5 C -0.000024 6 C 0.041432 7 S 2.180626 8 O -0.522186 9 O -0.789321 10 O -0.782581 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1595.9382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7676 Y= 1.6147 Z= 2.0154 Tot= 4.5676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9316 YY= -61.2428 ZZ= -66.1986 XY= -2.9087 XZ= -5.8032 YZ= 2.2439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1928 YY= 0.8815 ZZ= -4.0743 XY= -2.9087 XZ= -5.8032 YZ= 2.2439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7375 YYY= 2.0870 ZZZ= 3.9308 XYY= 9.2058 XXY= 9.8142 XXZ= 17.3553 XZZ= -16.4896 YZZ= 5.7102 YYZ= 5.9146 XYZ= -6.6793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.2494 YYYY= -394.7226 ZZZZ= -168.8759 XXXY= -16.7357 XXXZ= -38.9115 YYYX= 0.4927 YYYZ= 1.0739 ZZZX= -15.2309 ZZZY= 9.7543 XXYY= -300.7855 XXZZ= -271.6135 YYZZ= -103.2665 XXYZ= 14.9023 YYXZ= -12.4968 ZZXY= -12.8194 N-N= 6.321985621417D+02 E-N=-3.277969199818D+03 KE= 8.502988875956D+02 Exact polarizability: 111.237 -1.114 90.058 0.898 0.158 43.873 Approx polarizability: 163.707 -1.227 166.725 4.638 -0.540 69.795 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000671 -0.000240769 -0.000007937 2 6 0.000300202 0.000003856 0.000018788 3 6 -0.000340029 0.000126438 -0.000020534 4 6 0.000005769 0.000036554 -0.000002897 5 6 0.000338473 0.000130282 0.000001540 6 6 -0.000298729 -0.000018938 -0.000025015 7 16 -0.000079360 0.003355861 0.000216101 8 8 -0.000044024 -0.000761633 -0.000094045 9 8 0.000332294 -0.001609216 0.000103614 10 8 -0.000263379 -0.001543108 -0.000272672 11 1 0.000038152 0.000427454 0.000061528 12 1 -0.000093569 0.000058679 -0.000015485 13 1 0.000130452 -0.000097980 0.000003904 14 1 -0.000001483 0.000135097 0.000003236 15 1 -0.000118235 -0.000076334 0.000015236 16 1 0.000092796 0.000073757 0.000014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355861 RMS 0.000611088 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 632.1985621417 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) = -856.038013434 A.U. after 10 cycles Convg = 0.6117D-08 -V/T = 2.0067 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13512 -19.20907 -19.15889 -19.15649 -10.24099 Alpha occ. eigenvalues -- -10.22296 -10.22238 -10.21902 -10.21713 -10.21679 Alpha occ. eigenvalues -- -8.15891 -6.12497 -6.12271 -6.12149 -1.14644 Alpha occ. eigenvalues -- -1.04108 -1.01691 -0.88483 -0.79014 -0.77363 Alpha occ. eigenvalues -- -0.69189 -0.63353 -0.61752 -0.56600 -0.53321 Alpha occ. eigenvalues -- -0.50224 -0.48647 -0.47097 -0.46722 -0.44917 Alpha occ. eigenvalues -- -0.44004 -0.39894 -0.39343 -0.37312 -0.36791 Alpha occ. eigenvalues -- -0.34846 -0.32686 -0.32463 -0.30977 -0.27912 Alpha occ. eigenvalues -- -0.27708 Alpha virt. eigenvalues -- -0.04712 -0.02663 0.03427 0.06799 0.08208 Alpha virt. eigenvalues -- 0.09473 0.11359 0.11789 0.13002 0.14657 Alpha virt. eigenvalues -- 0.15621 0.17111 0.18459 0.25867 0.28013 Alpha virt. eigenvalues -- 0.29144 0.30164 0.33888 0.35256 0.37814 Alpha virt. eigenvalues -- 0.41341 0.48698 0.50965 0.51406 0.53987 Alpha virt. eigenvalues -- 0.55858 0.56881 0.57133 0.57697 0.58751 Alpha virt. eigenvalues -- 0.58803 0.59882 0.61587 0.63845 0.69010 Alpha virt. eigenvalues -- 0.73469 0.76089 0.76664 0.78660 0.80237 Alpha virt. eigenvalues -- 0.80629 0.82460 0.82725 0.83553 0.87745 Alpha virt. eigenvalues -- 0.88076 0.90641 0.91812 0.92215 0.94631 Alpha virt. eigenvalues -- 0.96937 0.98607 1.01575 1.04585 1.05699 Alpha virt. eigenvalues -- 1.07547 1.11687 1.12599 1.14676 1.15191 Alpha virt. eigenvalues -- 1.16509 1.18341 1.22055 1.22831 1.28265 Alpha virt. eigenvalues -- 1.36807 1.39502 1.41188 1.44556 1.45205 Alpha virt. eigenvalues -- 1.46465 1.48145 1.54432 1.54625 1.62635 Alpha virt. eigenvalues -- 1.71790 1.75051 1.75516 1.77578 1.79206 Alpha virt. eigenvalues -- 1.80050 1.80714 1.84224 1.86142 1.87157 Alpha virt. eigenvalues -- 1.89292 1.94497 1.95531 1.96201 2.05006 Alpha virt. eigenvalues -- 2.07003 2.08631 2.11852 2.12463 2.13106 Alpha virt. eigenvalues -- 2.13473 2.19865 2.25044 2.27246 2.27899 Alpha virt. eigenvalues -- 2.30143 2.36820 2.47124 2.53585 2.56093 Alpha virt. eigenvalues -- 2.62253 2.64619 2.69021 2.71409 2.72221 Alpha virt. eigenvalues -- 2.74677 2.77286 2.82438 3.00626 3.35904 Alpha virt. eigenvalues -- 3.69404 3.86111 3.93174 4.01702 4.06596 Alpha virt. eigenvalues -- 4.09077 4.13236 4.30192 4.32542 4.64152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.339317 0.483421 -0.027545 -0.038704 -0.028755 0.491550 2 C 0.483421 4.932059 0.509008 -0.029648 -0.035386 -0.041996 3 C -0.027545 0.509008 4.875402 0.543206 -0.030370 -0.036496 4 C -0.038704 -0.029648 0.543206 4.841442 0.544756 -0.030150 5 C -0.028755 -0.035386 -0.030370 0.544756 4.878983 0.503518 6 C 0.491550 -0.041996 -0.036496 -0.030150 0.503518 4.942480 7 S 0.175373 -0.017623 0.002778 -0.000389 0.002651 -0.019262 8 O -0.051836 -0.001281 -0.000013 0.000000 -0.000077 -0.001872 9 O -0.053524 0.001490 -0.000041 -0.000005 0.000561 0.002442 10 O -0.063682 0.002574 0.000480 -0.000006 -0.000046 0.001174 11 H 0.002079 -0.000038 0.000008 0.000000 -0.000001 0.000159 12 H -0.043701 0.360848 -0.035546 0.004112 0.000340 0.004474 13 H 0.004990 -0.041976 0.363645 -0.041653 0.004381 0.000671 14 H 0.000442 0.004889 -0.042093 0.361888 -0.042112 0.004847 15 H 0.004878 0.000647 0.004393 -0.041522 0.363623 -0.042054 16 H -0.044186 0.004541 0.000333 0.004127 -0.035800 0.360210 7 8 9 10 11 12 1 C 0.175373 -0.051836 -0.053524 -0.063682 0.002079 -0.043701 2 C -0.017623 -0.001281 0.001490 0.002574 -0.000038 0.360848 3 C 0.002778 -0.000013 -0.000041 0.000480 0.000008 -0.035546 4 C -0.000389 0.000000 -0.000005 -0.000006 0.000000 0.004112 5 C 0.002651 -0.000077 0.000561 -0.000046 -0.000001 0.000340 6 C -0.019262 -0.001872 0.002442 0.001174 0.000159 0.004474 7 S 13.608492 0.170014 0.422911 0.459365 0.002664 -0.001925 8 O 0.170014 8.387046 -0.048308 -0.045274 0.232037 -0.000013 9 O 0.422911 -0.048308 8.227473 -0.039819 0.006763 0.000059 10 O 0.459365 -0.045274 -0.039819 8.162188 0.001194 0.007361 11 H 0.002664 0.232037 0.006763 0.001194 0.319243 -0.000005 12 H -0.001925 -0.000013 0.000059 0.007361 -0.000005 0.524710 13 H -0.000047 0.000001 0.000000 0.000002 0.000000 -0.005134 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000144 15 H -0.000041 0.000000 0.000002 0.000000 0.000000 0.000014 16 H -0.003294 -0.000124 0.008761 0.000057 -0.000028 -0.000150 13 14 15 16 1 C 0.004990 0.000442 0.004878 -0.044186 2 C -0.041976 0.004889 0.000647 0.004541 3 C 0.363645 -0.042093 0.004393 0.000333 4 C -0.041653 0.361888 -0.041522 0.004127 5 C 0.004381 -0.042112 0.363623 -0.035800 6 C 0.000671 0.004847 -0.042054 0.360210 7 S -0.000047 0.000005 -0.000041 -0.003294 8 O 0.000001 0.000000 0.000000 -0.000124 9 O 0.000000 0.000000 0.000002 0.008761 10 O 0.000002 0.000000 0.000000 0.000057 11 H 0.000000 0.000000 0.000000 -0.000028 12 H -0.005134 -0.000144 0.000014 -0.000150 13 H 0.570582 -0.005394 -0.000169 0.000014 14 H -0.005394 0.575785 -0.005396 -0.000145 15 H -0.000169 -0.005396 0.571413 -0.005165 16 H 0.000014 -0.000145 -0.005165 0.529854 Mulliken atomic charges: 1 1 C -0.150118 2 C -0.131528 3 C -0.127148 4 C -0.117453 5 C -0.126265 6 C -0.139695 7 S 1.198330 8 O -0.640298 9 O -0.528766 10 O -0.485568 11 H 0.435924 12 H 0.184701 13 H 0.150088 14 H 0.147427 15 H 0.149376 16 H 0.180994 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150118 2 C 0.053173 3 C 0.022940 4 C 0.029974 5 C 0.023111 6 C 0.041299 7 S 1.198330 8 O -0.204374 9 O -0.528766 10 O -0.485568 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.205343 2 C -0.037638 3 C -0.032308 4 C 0.032901 5 C -0.034040 6 C -0.043529 7 S 2.180446 8 O -0.829478 9 O -0.793577 10 O -0.767366 11 H 0.296281 12 H 0.078715 13 H 0.024976 14 H 0.027876 15 H 0.024374 16 H 0.077709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.205343 2 C 0.041078 3 C -0.007332 4 C 0.060778 5 C -0.009666 6 C 0.034180 7 S 2.180446 8 O -0.533197 9 O -0.793577 10 O -0.767366 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1596.0002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7685 Y= 1.1812 Z= 1.8037 Tot= 4.3417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9975 YY= -61.2073 ZZ= -66.2517 XY= -3.2231 XZ= -5.7135 YZ= 2.2773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1547 YY= 0.9449 ZZ= -4.0995 XY= -3.2231 XZ= -5.7135 YZ= 2.2773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7404 YYY= -0.0313 ZZZ= 3.4027 XYY= 9.1340 XXY= 7.7596 XXZ= 16.4045 XZZ= -16.3615 YZZ= 5.3809 YYZ= 5.6390 XYZ= -6.7407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1301.1827 YYYY= -394.5847 ZZZZ= -169.3169 XXXY= -20.1153 XXXZ= -38.8009 YYYX= -1.8285 YYYZ= 1.2710 ZZZX= -14.5558 ZZZY= 9.7488 XXYY= -300.7410 XXZZ= -272.0278 YYZZ= -103.2079 XXYZ= 14.9350 YYXZ= -12.4032 ZZXY= -12.8038 N-N= 6.321985621417D+02 E-N=-3.277955221715D+03 KE= 8.503017497222D+02 Exact polarizability: 111.278 -1.047 90.089 0.874 0.200 43.902 Approx polarizability: 163.741 -1.103 166.870 4.670 -0.392 69.828 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063549 0.000022695 0.000321299 2 6 -0.000014532 0.000003493 0.000092366 3 6 -0.000011010 0.000013471 0.000178533 4 6 -0.000025437 0.000008417 0.000143658 5 6 0.000010966 0.000005423 0.000189126 6 6 -0.000031852 0.000001493 0.000129148 7 16 0.000038110 -0.000072089 -0.003979623 8 8 -0.000425089 0.000154611 0.002310389 9 8 0.000145002 -0.000368144 0.001198590 10 8 0.000144753 0.000384788 0.001138714 11 1 0.000064889 -0.000133919 -0.000635007 12 1 0.000002506 -0.000004437 -0.000225392 13 1 0.000011689 -0.000011094 -0.000225753 14 1 0.000017512 -0.000000193 -0.000208924 15 1 0.000003029 -0.000002660 -0.000213710 16 1 0.000005915 -0.000001856 -0.000213415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979623 RMS 0.000726461 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. 166 basis functions, 328 primitive gaussians, 166 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.1985621417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 632.1985621417 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) = -856.041008963 A.U. after 10 cycles Convg = 0.5608D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 166 NOA= 41 NOB= 41 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13554 -19.20492 -19.15985 -19.15776 -10.24103 Alpha occ. eigenvalues -- -10.22307 -10.22235 -10.21887 -10.21712 -10.21664 Alpha occ. eigenvalues -- -8.15928 -6.12526 -6.12316 -6.12190 -1.14594 Alpha occ. eigenvalues -- -1.03844 -1.01811 -0.88482 -0.79006 -0.77362 Alpha occ. eigenvalues -- -0.69106 -0.63351 -0.61626 -0.56522 -0.53308 Alpha occ. eigenvalues -- -0.50188 -0.48675 -0.47005 -0.46717 -0.44919 Alpha occ. eigenvalues -- -0.43956 -0.39829 -0.39316 -0.37307 -0.36630 Alpha occ. eigenvalues -- -0.34796 -0.32838 -0.32524 -0.31061 -0.27899 Alpha occ. eigenvalues -- -0.27707 Alpha virt. eigenvalues -- -0.04710 -0.02659 0.03766 0.06877 0.08494 Alpha virt. eigenvalues -- 0.09475 0.11493 0.11783 0.13006 0.14653 Alpha virt. eigenvalues -- 0.15588 0.17118 0.18459 0.25894 0.28021 Alpha virt. eigenvalues -- 0.29102 0.30192 0.33690 0.34973 0.38059 Alpha virt. eigenvalues -- 0.41403 0.48735 0.50945 0.51388 0.54008 Alpha virt. eigenvalues -- 0.55859 0.56886 0.57168 0.57685 0.58704 Alpha virt. eigenvalues -- 0.58763 0.59928 0.61576 0.63880 0.69030 Alpha virt. eigenvalues -- 0.73697 0.76086 0.76741 0.78629 0.80358 Alpha virt. eigenvalues -- 0.80621 0.82431 0.82723 0.83561 0.87734 Alpha virt. eigenvalues -- 0.88054 0.90649 0.91868 0.92383 0.94886 Alpha virt. eigenvalues -- 0.96940 0.98831 1.01427 1.04686 1.05596 Alpha virt. eigenvalues -- 1.07556 1.11825 1.12579 1.14703 1.15309 Alpha virt. eigenvalues -- 1.16402 1.18315 1.21998 1.22817 1.28251 Alpha virt. eigenvalues -- 1.36903 1.39502 1.41228 1.44494 1.45156 Alpha virt. eigenvalues -- 1.46441 1.48145 1.54391 1.54730 1.62782 Alpha virt. eigenvalues -- 1.72126 1.75133 1.75534 1.77744 1.79133 Alpha virt. eigenvalues -- 1.79950 1.80670 1.84132 1.86109 1.87281 Alpha virt. eigenvalues -- 1.89277 1.94435 1.95508 1.96200 2.05004 Alpha virt. eigenvalues -- 2.06994 2.08576 2.11844 2.12467 2.13115 Alpha virt. eigenvalues -- 2.13497 2.19859 2.24983 2.27246 2.27899 Alpha virt. eigenvalues -- 2.30140 2.37160 2.47488 2.53678 2.56097 Alpha virt. eigenvalues -- 2.62256 2.64631 2.69020 2.71392 2.72186 Alpha virt. eigenvalues -- 2.74681 2.77201 2.82251 3.00627 3.35908 Alpha virt. eigenvalues -- 3.69545 3.86020 3.93328 4.01637 4.06609 Alpha virt. eigenvalues -- 4.09079 4.13244 4.30195 4.32545 4.64156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337896 0.483827 -0.027553 -0.038827 -0.028795 0.492290 2 C 0.483827 4.931153 0.509356 -0.029650 -0.035541 -0.041539 3 C -0.027553 0.509356 4.874836 0.543166 -0.030318 -0.036622 4 C -0.038827 -0.029650 0.543166 4.841190 0.544669 -0.030116 5 C -0.028795 -0.035541 -0.030318 0.544669 4.878860 0.503944 6 C 0.492290 -0.041539 -0.036622 -0.030116 0.503944 4.941494 7 S 0.177246 -0.018254 0.002747 -0.000390 0.002604 -0.019937 8 O -0.052574 -0.001308 -0.000017 0.000000 -0.000079 -0.001923 9 O -0.053274 0.001482 -0.000041 -0.000005 0.000560 0.002508 10 O -0.063801 0.002668 0.000476 -0.000005 -0.000045 0.001156 11 H 0.001985 -0.000036 0.000007 0.000000 -0.000001 0.000160 12 H -0.043777 0.360976 -0.035539 0.004121 0.000340 0.004491 13 H 0.004982 -0.041973 0.363763 -0.041511 0.004376 0.000672 14 H 0.000448 0.004876 -0.041939 0.362014 -0.042070 0.004834 15 H 0.004883 0.000647 0.004396 -0.041450 0.363623 -0.042213 16 H -0.044287 0.004575 0.000329 0.004147 -0.035944 0.360216 7 8 9 10 11 12 1 C 0.177246 -0.052574 -0.053274 -0.063801 0.001985 -0.043777 2 C -0.018254 -0.001308 0.001482 0.002668 -0.000036 0.360976 3 C 0.002747 -0.000017 -0.000041 0.000476 0.000007 -0.035539 4 C -0.000390 0.000000 -0.000005 -0.000005 0.000000 0.004121 5 C 0.002604 -0.000079 0.000560 -0.000045 -0.000001 0.000340 6 C -0.019937 -0.001923 0.002508 0.001156 0.000160 0.004491 7 S 13.601495 0.181151 0.421758 0.458233 0.002498 -0.002150 8 O 0.181151 8.367093 -0.048487 -0.045795 0.233497 -0.000021 9 O 0.421758 -0.048487 8.234621 -0.039485 0.006215 0.000059 10 O 0.458233 -0.045795 -0.039485 8.171190 0.001134 0.007380 11 H 0.002498 0.233497 0.006215 0.001134 0.312403 -0.000004 12 H -0.002150 -0.000021 0.000059 0.007380 -0.000004 0.525144 13 H -0.000047 0.000001 0.000000 0.000002 0.000000 -0.005127 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000144 15 H -0.000041 0.000000 0.000002 0.000000 0.000000 0.000014 16 H -0.003529 -0.000131 0.008823 0.000057 -0.000025 -0.000150 13 14 15 16 1 C 0.004982 0.000448 0.004883 -0.044287 2 C -0.041973 0.004876 0.000647 0.004575 3 C 0.363763 -0.041939 0.004396 0.000329 4 C -0.041511 0.362014 -0.041450 0.004147 5 C 0.004376 -0.042070 0.363623 -0.035944 6 C 0.000672 0.004834 -0.042213 0.360216 7 S -0.000047 0.000005 -0.000041 -0.003529 8 O 0.000001 0.000000 0.000000 -0.000131 9 O 0.000000 0.000000 0.000002 0.008823 10 O 0.000002 0.000000 0.000000 0.000057 11 H 0.000000 0.000000 0.000000 -0.000025 12 H -0.005127 -0.000144 0.000014 -0.000150 13 H 0.569481 -0.005377 -0.000169 0.000014 14 H -0.005377 0.574552 -0.005390 -0.000145 15 H -0.000169 -0.005390 0.571727 -0.005178 16 H 0.000014 -0.000145 -0.005178 0.531563 Mulliken atomic charges: 1 1 C -0.150667 2 C -0.131258 3 C -0.127048 4 C -0.117353 5 C -0.126183 6 C -0.139414 7 S 1.196610 8 O -0.631407 9 O -0.534737 10 O -0.493165 11 H 0.442167 12 H 0.184388 13 H 0.150914 14 H 0.148335 15 H 0.149150 16 H 0.179667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150667 2 C 0.053130 3 C 0.023865 4 C 0.030983 5 C 0.022968 6 C 0.040253 7 S 1.196610 8 O -0.189239 9 O -0.534737 10 O -0.493165 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.206689 2 C -0.037191 3 C -0.032115 4 C 0.032922 5 C -0.033942 6 C -0.043170 7 S 2.179628 8 O -0.815322 9 O -0.803013 10 O -0.779194 11 H 0.304267 12 H 0.078447 13 H 0.025687 14 H 0.028666 15 H 0.024227 16 H 0.076792 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.206689 2 C 0.041256 3 C -0.006428 4 C 0.061588 5 C -0.009715 6 C 0.033623 7 S 2.179628 8 O -0.511055 9 O -0.803013 10 O -0.779194 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1595.9171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7769 Y= 1.1829 Z= 2.2254 Tot= 4.5406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9041 YY= -61.2933 ZZ= -66.1473 XY= -3.2786 XZ= -5.8326 YZ= 2.2843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2108 YY= 0.8216 ZZ= -4.0324 XY= -3.2786 XZ= -5.8326 YZ= 2.2843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8953 YYY= -0.0720 ZZZ= 4.4248 XYY= 9.3136 XXY= 7.7875 XXZ= 18.2491 XZZ= -16.5861 YZZ= 5.4106 YYZ= 6.2113 XYZ= -6.7642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1299.7337 YYYY= -394.9453 ZZZZ= -168.4889 XXXY= -20.5337 XXXZ= -38.5036 YYYX= -2.0247 YYYZ= 1.2916 ZZZX= -15.7008 ZZZY= 9.7616 XXYY= -300.9630 XXZZ= -271.3257 YYZZ= -103.3318 XXYZ= 15.0250 YYXZ= -12.3821 ZZXY= -12.9537 N-N= 6.321985621417D+02 E-N=-3.277971054230D+03 KE= 8.502978186310D+02 Exact polarizability: 111.252 -1.009 90.046 0.885 0.160 43.885 Approx polarizability: 163.744 -1.064 166.635 4.583 -0.484 69.837 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069419 -0.000024703 -0.000324387 2 6 0.000020987 -0.000004408 -0.000112730 3 6 0.000011271 -0.000012695 -0.000183410 4 6 0.000026052 -0.000004118 -0.000141023 5 6 -0.000009527 -0.000003097 -0.000181182 6 6 0.000027626 -0.000002026 -0.000109857 7 16 -0.000034350 0.000095757 0.003976834 8 8 0.000437042 -0.000162774 -0.002278353 9 8 -0.000142793 0.000362492 -0.001212163 10 8 -0.000148501 -0.000401476 -0.001164472 11 1 -0.000080455 0.000125265 0.000638922 12 1 -0.000000614 0.000004422 0.000213890 13 1 -0.000008806 0.000012077 0.000215590 14 1 -0.000016027 0.000003940 0.000211661 15 1 -0.000005394 0.000006982 0.000227031 16 1 -0.000007094 0.000004363 0.000223651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976834 RMS 0.000725834 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 4.1735299877D-04 Isotropic polarizability= 81.74 Bohr**3. 1 2 3 1 0.111271D+03 2 -0.102811D+01 0.900688D+02 3 0.879337D+00 0.179416D+00 0.438926D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6689770844D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.0571374741D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8759175790D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.615504D+02 K= 2 block: 1 2 1 0.154549D+02 2 0.456868D+02 0.665122D+01 K= 3 block: 1 2 3 1 0.688381D+01 2 -0.994160D+01 0.114548D+02 3 -0.282757D+01 0.106680D+02 0.466701D+01 Full mass-weighted force constant matrix: Low frequencies --- -7.7525 -4.9029 -0.0020 -0.0014 0.0009 15.8481 Low frequencies --- 35.7326 113.8708 132.4563 Diagonal vibrational polarizability: 144.2875788 34.8049450 43.5953655 Diagonal vibrational hyperpolarizability: -403.4459175 166.5410797 164.9890364 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 -- 35.7245 113.8693 132.4545 Red. masses -- 5.1994 5.5264 1.4533 Frc consts -- 0.0039 0.0422 0.0150 IR Inten -- 2.0462 12.6178 68.9359 Raman Activ -- 5.1198 4.5222 4.7459 Depolar (P) -- 0.7500 0.7435 0.7465 Depolar (U) -- 0.8571 0.8529 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.19 0.00 0.00 -0.09 2 6 -0.01 0.01 0.21 -0.02 -0.01 -0.10 0.01 0.00 -0.07 3 6 -0.01 0.01 0.21 -0.03 -0.01 0.11 0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 0.21 0.00 0.01 0.08 5 6 0.02 0.00 -0.22 -0.02 -0.01 0.06 0.00 0.01 0.04 6 6 0.01 0.00 -0.21 -0.01 0.00 -0.13 0.00 0.00 -0.05 7 16 0.00 0.02 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.01 8 8 -0.04 -0.24 -0.03 0.40 0.04 0.07 -0.02 -0.04 -0.02 9 8 0.01 0.09 0.19 -0.14 -0.01 0.05 0.03 0.01 0.01 10 8 0.00 0.10 -0.17 -0.11 0.02 -0.03 -0.05 -0.02 0.07 11 1 0.24 -0.13 0.18 -0.44 -0.42 -0.10 0.83 0.39 0.26 12 1 -0.02 0.01 0.37 -0.03 0.00 -0.14 0.02 0.00 -0.10 13 1 -0.02 0.01 0.38 -0.04 -0.01 0.22 0.01 0.01 0.03 14 1 0.00 0.00 0.00 -0.05 -0.01 0.40 0.00 0.02 0.16 15 1 0.03 -0.01 -0.38 -0.02 -0.01 0.13 -0.01 0.01 0.09 16 1 0.02 0.00 -0.37 -0.01 -0.01 -0.18 0.00 0.00 -0.08 4 5 6 A A A Frequencies -- 186.7714 282.7939 309.5142 Red. masses -- 6.2796 3.5706 8.3172 Frc consts -- 0.1291 0.1682 0.4694 IR Inten -- 3.6874 4.8881 4.3880 Raman Activ -- 0.2182 3.6717 5.5683 Depolar (P) -- 0.7432 0.4554 0.2894 Depolar (U) -- 0.8527 0.6258 0.4489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.02 -0.04 0.02 0.08 0.07 0.01 0.03 2 6 0.14 -0.14 0.03 -0.08 0.01 0.17 0.18 0.05 0.13 3 6 0.15 0.06 0.01 -0.08 0.00 0.03 0.21 0.04 0.04 4 6 0.00 0.15 -0.01 -0.08 -0.01 -0.15 0.28 0.00 -0.10 5 6 -0.15 0.06 -0.01 -0.07 0.01 0.04 0.22 -0.03 0.05 6 6 -0.14 -0.14 0.01 -0.07 0.03 0.17 0.19 -0.03 0.13 7 16 0.00 -0.04 0.00 0.02 0.00 -0.06 -0.15 0.00 -0.06 8 8 0.02 0.07 0.01 0.24 -0.05 -0.01 -0.01 -0.02 -0.03 9 8 0.30 0.08 0.01 0.03 -0.01 -0.10 -0.31 -0.06 -0.05 10 8 -0.30 0.09 -0.05 -0.02 0.01 -0.04 -0.33 0.05 -0.03 11 1 -0.25 -0.05 -0.14 0.65 0.13 0.26 0.16 0.06 0.07 12 1 0.27 -0.22 0.05 -0.11 0.02 0.25 0.24 0.01 0.22 13 1 0.28 0.14 0.00 -0.08 0.00 0.00 0.16 0.01 0.04 14 1 0.00 0.28 -0.03 -0.07 -0.02 -0.37 0.29 -0.01 -0.25 15 1 -0.28 0.13 -0.02 -0.05 0.00 0.03 0.18 -0.01 0.06 16 1 -0.27 -0.22 0.00 -0.08 0.03 0.23 0.26 0.03 0.19 7 8 9 A A A Frequencies -- 346.2837 413.4331 441.5372 Red. masses -- 4.8963 2.9703 5.6394 Frc consts -- 0.3459 0.2991 0.6478 IR Inten -- 6.5292 0.1157 16.7926 Raman Activ -- 2.1673 0.0438 2.0703 Depolar (P) -- 0.7048 0.7485 0.6453 Depolar (U) -- 0.8268 0.8562 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.00 -0.01 0.01 -0.01 -0.07 0.22 2 6 0.07 -0.14 0.02 -0.01 0.00 0.21 0.04 -0.07 -0.08 3 6 0.08 -0.03 0.02 0.01 -0.01 -0.21 0.05 -0.01 -0.07 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 0.01 0.02 0.16 5 6 -0.09 -0.03 0.00 -0.01 0.00 0.20 -0.03 -0.02 -0.11 6 6 -0.08 -0.14 0.03 0.00 -0.01 -0.22 -0.03 -0.09 -0.04 7 16 0.00 0.03 -0.01 0.00 0.01 0.00 -0.03 0.11 0.09 8 8 0.01 0.23 -0.01 0.00 -0.01 0.00 0.03 -0.14 0.14 9 8 -0.22 0.01 0.15 -0.01 0.00 -0.01 -0.08 -0.05 -0.31 10 8 0.20 0.03 -0.16 0.01 0.01 0.00 0.06 0.16 -0.05 11 1 0.50 0.53 -0.06 -0.03 -0.03 0.01 0.16 -0.16 0.51 12 1 0.14 -0.18 0.03 -0.01 0.00 0.45 0.09 -0.10 -0.25 13 1 0.16 0.02 0.03 0.03 -0.01 -0.45 0.10 0.01 -0.21 14 1 0.00 0.11 -0.05 0.00 0.01 0.02 0.00 0.07 0.31 15 1 -0.17 0.02 -0.01 -0.02 0.01 0.43 -0.07 0.00 -0.29 16 1 -0.15 -0.18 0.04 0.01 -0.03 -0.47 -0.05 -0.11 -0.18 10 11 12 A A A Frequencies -- 457.1841 528.7049 571.6720 Red. masses -- 6.5202 5.3030 12.5276 Frc consts -- 0.8030 0.8734 2.4122 IR Inten -- 4.0059 18.7115 123.1604 Raman Activ -- 2.0611 1.8311 1.6741 Depolar (P) -- 0.7295 0.5174 0.6416 Depolar (U) -- 0.8436 0.6820 0.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.15 -0.02 0.01 0.36 0.25 0.00 0.02 2 6 -0.05 0.13 -0.02 0.00 0.00 0.02 -0.01 -0.16 0.00 3 6 -0.06 0.02 -0.07 0.00 0.00 -0.14 -0.05 -0.13 0.01 4 6 0.00 -0.03 0.10 -0.01 0.00 0.19 -0.24 0.00 -0.01 5 6 0.07 0.01 -0.05 0.01 -0.01 -0.14 -0.05 0.13 0.00 6 6 0.05 0.13 -0.04 0.00 0.00 0.03 -0.01 0.14 0.00 7 16 0.00 -0.18 0.07 0.00 0.00 -0.11 0.37 0.02 0.05 8 8 0.01 0.18 0.14 0.09 0.02 -0.21 -0.13 -0.04 -0.19 9 8 0.09 -0.18 0.03 -0.03 0.09 0.14 -0.25 -0.26 0.01 10 8 -0.12 0.04 -0.32 -0.05 -0.11 0.12 -0.25 0.27 0.10 11 1 0.36 0.47 -0.14 0.09 -0.01 -0.16 0.00 0.08 -0.38 12 1 -0.11 0.16 -0.14 0.01 0.01 -0.25 -0.19 -0.05 -0.03 13 1 -0.13 -0.03 -0.21 0.02 -0.01 -0.47 0.12 -0.03 0.00 14 1 -0.01 -0.10 0.19 -0.01 0.01 0.27 -0.24 0.00 -0.03 15 1 0.15 -0.03 -0.16 0.02 -0.02 -0.47 0.11 0.04 -0.01 16 1 0.12 0.15 -0.16 0.01 -0.01 -0.24 -0.20 0.02 -0.02 13 14 15 A A A Frequencies -- 627.3269 697.7494 713.4267 Red. masses -- 6.4368 2.5877 7.2745 Frc consts -- 1.4925 0.7423 2.1815 IR Inten -- 0.0093 12.9575 23.7166 Raman Activ -- 4.7638 0.2995 12.6537 Depolar (P) -- 0.7500 0.2510 0.0439 Depolar (U) -- 0.8571 0.4012 0.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.02 0.00 0.17 -0.27 0.00 -0.04 2 6 0.24 0.22 0.00 0.00 0.00 -0.13 -0.08 0.22 -0.01 3 6 0.26 -0.24 0.02 -0.01 0.01 0.18 -0.07 0.24 -0.03 4 6 0.00 -0.15 0.00 0.02 0.00 -0.12 0.27 0.00 0.01 5 6 -0.25 -0.24 0.00 -0.01 0.00 0.18 -0.07 -0.24 -0.01 6 6 -0.24 0.21 -0.02 0.00 -0.01 -0.13 -0.08 -0.22 0.01 7 16 0.00 0.01 0.00 0.00 0.00 0.01 0.11 0.00 0.10 8 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.03 0.00 -0.22 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.14 0.01 10 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.14 0.04 11 1 0.00 -0.01 0.01 0.01 -0.01 0.00 0.03 -0.01 -0.20 12 1 0.10 0.30 -0.02 0.02 0.00 -0.52 0.13 0.10 0.11 13 1 0.11 -0.33 0.01 -0.01 0.00 -0.03 -0.37 0.07 0.07 14 1 0.00 0.27 -0.02 0.04 -0.02 -0.57 0.27 0.00 0.12 15 1 -0.10 -0.33 0.01 -0.01 0.00 -0.03 -0.37 -0.07 0.07 16 1 -0.10 0.30 -0.01 0.02 -0.03 -0.51 0.13 -0.10 0.10 16 17 18 A A A Frequencies -- 763.4735 792.7770 861.0675 Red. masses -- 1.5347 8.8927 1.2437 Frc consts -- 0.5271 3.2930 0.5433 IR Inten -- 107.9729 212.8575 0.1428 Raman Activ -- 3.9471 7.1886 3.6766 Depolar (P) -- 0.5837 0.1523 0.7495 Depolar (U) -- 0.7371 0.2643 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.12 0.05 0.00 -0.17 0.00 0.00 0.00 2 6 -0.01 0.02 0.07 0.04 -0.07 0.06 0.00 0.00 -0.08 3 6 -0.01 0.02 0.02 0.05 -0.11 0.02 0.00 0.00 -0.07 4 6 0.02 0.00 0.09 -0.12 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 -0.02 0.02 0.06 0.12 0.01 0.00 0.00 0.07 6 6 -0.01 -0.01 0.07 0.04 0.08 0.05 0.00 0.01 0.07 7 16 0.03 0.00 -0.02 -0.20 -0.02 0.27 0.00 0.00 0.00 8 8 -0.03 -0.01 0.07 0.13 0.03 -0.42 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.08 -0.06 -0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.08 0.07 -0.03 0.00 0.00 0.00 11 1 -0.03 0.01 -0.01 0.03 -0.13 -0.04 -0.01 0.00 0.00 12 1 0.02 0.01 -0.24 -0.02 -0.04 -0.08 -0.01 0.00 0.51 13 1 0.00 0.00 -0.55 0.21 -0.04 -0.38 -0.02 0.01 0.48 14 1 0.04 -0.01 -0.49 -0.09 -0.02 -0.37 0.00 0.00 -0.01 15 1 -0.01 -0.03 -0.55 0.22 0.03 -0.38 0.02 -0.02 -0.49 16 1 0.02 -0.02 -0.23 -0.02 0.04 -0.09 0.01 -0.03 -0.49 19 20 21 A A A Frequencies -- 945.0196 981.6115 1009.4814 Red. masses -- 1.3209 1.3545 1.2782 Frc consts -- 0.6950 0.7690 0.7675 IR Inten -- 0.8940 0.0613 0.0295 Raman Activ -- 1.0574 0.1443 0.1338 Depolar (P) -- 0.7414 0.7453 0.2307 Depolar (U) -- 0.8515 0.8541 0.3748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.09 0.01 0.00 -0.09 -0.01 -0.01 0.03 3 6 0.00 0.00 -0.01 -0.01 0.00 0.09 0.00 0.00 -0.08 4 6 0.01 0.00 -0.10 0.00 0.00 0.00 0.01 0.00 0.10 5 6 0.00 0.00 -0.01 0.01 0.00 -0.09 0.00 0.00 -0.08 6 6 -0.01 0.00 0.09 0.00 0.00 0.09 -0.01 0.01 0.03 7 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.56 0.00 -0.01 0.48 -0.01 0.00 -0.26 13 1 0.00 0.00 0.09 0.02 -0.01 -0.50 -0.03 0.00 0.50 14 1 -0.02 0.02 0.56 0.00 -0.01 0.00 0.04 -0.01 -0.60 15 1 -0.01 0.01 0.07 -0.02 0.02 0.50 -0.03 0.02 0.48 16 1 0.01 -0.04 -0.57 0.01 -0.03 -0.49 -0.01 -0.01 -0.26 22 23 24 A A A Frequencies -- 1015.3811 1050.5982 1095.7167 Red. masses -- 6.3437 2.9807 3.2462 Frc consts -- 3.8535 1.9384 2.2963 IR Inten -- 2.9664 2.5927 20.5644 Raman Activ -- 20.4040 14.2627 1.4233 Depolar (P) -- 0.1062 0.1095 0.4675 Depolar (U) -- 0.1921 0.1973 0.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.12 0.00 0.00 0.29 0.00 0.00 2 6 -0.19 -0.34 -0.01 0.06 -0.04 0.01 0.01 0.11 0.00 3 6 -0.04 0.08 0.01 -0.06 0.24 -0.01 -0.08 0.03 0.00 4 6 0.39 0.00 0.01 -0.16 0.00 -0.01 0.05 -0.01 0.00 5 6 -0.04 -0.08 0.01 -0.06 -0.24 0.00 -0.07 -0.02 0.00 6 6 -0.19 0.34 -0.02 0.06 0.05 0.01 -0.01 -0.10 0.00 7 16 0.00 0.00 0.02 -0.01 0.00 0.02 0.02 -0.01 0.08 8 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 9 8 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.06 0.15 -0.07 10 8 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 -0.04 -0.11 -0.06 11 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.04 0.06 -0.18 12 1 -0.21 -0.35 0.04 0.32 -0.19 -0.02 -0.31 0.31 0.01 13 1 -0.03 0.06 -0.07 0.25 0.44 0.02 -0.38 -0.14 -0.03 14 1 0.40 0.00 0.08 -0.18 0.00 -0.01 0.05 -0.06 0.01 15 1 -0.03 -0.07 -0.05 0.25 -0.43 0.04 -0.32 0.12 -0.03 16 1 -0.22 0.34 0.03 0.32 0.19 -0.02 -0.42 -0.36 0.02 25 26 27 A A A Frequencies -- 1111.5087 1134.7342 1183.2108 Red. masses -- 1.5597 2.0606 2.2460 Frc consts -- 1.1353 1.5632 1.8526 IR Inten -- 4.3144 79.7892 206.7856 Raman Activ -- 0.4089 13.5334 17.8057 Depolar (P) -- 0.7170 0.1993 0.0691 Depolar (U) -- 0.8351 0.3324 0.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.15 0.00 0.00 -0.11 -0.01 -0.01 2 6 0.10 0.04 0.01 0.00 0.03 0.00 0.00 0.00 0.00 3 6 -0.06 0.06 -0.01 -0.03 0.03 0.00 0.03 -0.02 0.00 4 6 0.00 -0.08 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.07 0.06 0.00 -0.04 -0.03 0.00 0.02 0.02 0.00 6 6 -0.11 0.05 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 7 16 0.00 0.00 -0.01 -0.04 0.02 -0.06 0.09 0.01 0.06 8 8 0.00 0.00 0.00 -0.02 0.06 -0.03 -0.02 0.06 -0.05 9 8 0.00 0.00 0.00 0.05 -0.14 0.07 -0.04 0.08 -0.02 10 8 0.01 0.01 0.01 0.02 0.05 0.02 -0.07 -0.15 -0.09 11 1 -0.01 -0.02 0.06 -0.14 -0.26 0.85 -0.11 -0.26 0.89 12 1 0.48 -0.17 0.00 -0.18 0.14 -0.01 0.09 -0.06 0.00 13 1 -0.26 -0.05 0.00 -0.11 -0.01 -0.01 0.07 0.01 0.00 14 1 0.00 -0.54 0.01 0.02 0.00 0.00 -0.01 -0.03 0.00 15 1 0.30 -0.07 0.01 -0.11 0.01 -0.01 0.02 0.02 0.00 16 1 -0.45 -0.15 0.01 -0.15 -0.12 -0.01 0.16 0.11 0.00 28 29 30 A A A Frequencies -- 1197.0335 1211.8157 1344.5418 Red. masses -- 1.1081 1.1605 1.7659 Frc consts -- 0.9355 1.0041 1.8809 IR Inten -- 0.4034 0.5694 1.0094 Raman Activ -- 5.6096 5.8678 0.0795 Depolar (P) -- 0.7458 0.7421 0.7325 Depolar (U) -- 0.8544 0.8519 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.21 0.00 2 6 0.00 -0.01 0.00 -0.05 0.03 0.00 0.00 -0.04 0.00 3 6 -0.04 -0.03 0.00 0.05 0.02 0.00 -0.07 -0.07 0.00 4 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.04 -0.03 0.00 0.05 -0.02 0.00 0.07 -0.07 0.01 6 6 0.00 -0.01 0.00 -0.05 -0.03 0.00 0.00 -0.04 0.00 7 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 11 1 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.14 -0.09 0.00 -0.42 0.24 -0.01 0.43 -0.29 0.01 13 1 -0.40 -0.24 -0.01 0.47 0.26 0.01 0.38 0.19 0.02 14 1 0.00 0.69 -0.02 0.00 -0.01 0.00 0.00 0.14 0.00 15 1 0.43 -0.25 0.02 0.43 -0.24 0.02 -0.39 0.19 -0.03 16 1 -0.15 -0.10 0.00 -0.41 -0.24 0.00 -0.42 -0.29 0.00 31 32 33 A A A Frequencies -- 1357.1453 1374.8754 1494.5170 Red. masses -- 3.6575 6.1601 2.1880 Frc consts -- 3.9691 6.8606 2.8793 IR Inten -- 92.3212 82.8681 20.6221 Raman Activ -- 2.5231 1.5172 0.6952 Depolar (P) -- 0.7471 0.7246 0.7498 Depolar (U) -- 0.8553 0.8403 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 0.16 0.00 2 6 0.18 -0.08 0.01 -0.16 0.07 -0.01 -0.08 -0.07 0.00 3 6 -0.10 -0.04 0.00 0.14 0.08 0.00 0.14 -0.01 0.01 4 6 0.00 0.17 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 5 6 0.10 -0.04 0.01 -0.14 0.08 -0.01 -0.14 -0.01 -0.01 6 6 -0.18 -0.09 0.00 0.16 0.07 0.00 0.08 -0.06 0.00 7 16 0.00 0.13 0.02 -0.01 0.24 0.03 0.00 -0.01 0.00 8 8 0.01 -0.02 0.01 0.01 -0.04 0.01 0.00 0.00 0.00 9 8 0.04 -0.12 0.04 0.07 -0.20 0.06 0.00 0.01 0.00 10 8 -0.04 -0.13 -0.06 -0.07 -0.22 -0.10 0.00 0.01 0.00 11 1 0.04 0.08 -0.27 0.08 0.14 -0.47 -0.01 -0.01 0.03 12 1 -0.43 0.28 0.00 0.36 -0.24 0.02 0.09 -0.18 0.00 13 1 -0.15 -0.07 0.00 -0.04 -0.03 0.00 -0.31 -0.29 -0.01 14 1 0.00 -0.39 0.01 0.00 0.23 -0.01 0.00 -0.67 0.02 15 1 0.16 -0.07 0.01 0.05 -0.03 0.00 0.31 -0.28 0.02 16 1 0.42 0.28 -0.01 -0.36 -0.24 0.00 -0.09 -0.19 0.01 34 35 36 A A A Frequencies -- 1527.6093 1645.7657 1645.9162 Red. masses -- 2.0471 5.3470 5.7405 Frc consts -- 2.8146 8.5328 9.1626 IR Inten -- 3.7579 1.1580 0.1318 Raman Activ -- 0.2812 25.6351 7.6202 Depolar (P) -- 0.1673 0.6494 0.7246 Depolar (U) -- 0.2866 0.7874 0.8403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.14 -0.06 0.01 -0.03 -0.31 0.01 2 6 0.09 -0.10 0.01 -0.29 0.11 -0.02 -0.04 0.18 0.00 3 6 0.08 0.10 0.00 0.27 0.04 0.01 -0.13 -0.22 0.00 4 6 -0.09 0.00 0.00 -0.15 0.08 -0.01 0.03 0.36 -0.01 5 6 0.08 -0.10 0.01 0.30 -0.12 0.02 0.00 -0.18 0.01 6 6 0.09 0.11 0.00 -0.25 -0.03 -0.01 0.17 0.21 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 12 1 -0.44 0.20 -0.01 0.32 -0.26 0.01 0.23 0.04 0.01 13 1 -0.43 -0.18 -0.02 -0.23 -0.27 -0.01 0.30 0.01 0.01 14 1 -0.11 0.01 0.00 -0.17 -0.11 -0.01 0.04 -0.49 0.02 15 1 -0.43 0.18 -0.03 -0.34 0.24 -0.02 -0.17 -0.11 -0.01 16 1 -0.43 -0.19 0.00 0.18 0.25 0.00 -0.35 -0.09 -0.01 37 38 39 A A A Frequencies -- 3194.6583 3206.5104 3215.7391 Red. masses -- 1.0862 1.0899 1.0946 Frc consts -- 6.5314 6.6027 6.6693 IR Inten -- 0.6098 12.3469 13.8592 Raman Activ -- 53.8299 106.4240 142.1023 Depolar (P) -- 0.7398 0.7488 0.1539 Depolar (U) -- 0.8505 0.8563 0.2668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 3 6 0.02 -0.03 0.00 -0.03 0.05 0.00 0.02 -0.04 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 6 0.02 0.04 0.00 0.03 0.05 0.00 0.02 0.04 0.00 6 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.08 0.00 0.08 0.15 0.00 -0.11 -0.20 0.00 13 1 -0.23 0.39 -0.02 0.34 -0.58 0.03 -0.25 0.43 -0.02 14 1 0.72 0.00 0.03 -0.04 0.00 0.00 -0.67 0.00 -0.03 15 1 -0.24 -0.43 0.00 -0.34 -0.59 0.01 -0.22 -0.38 0.00 16 1 -0.05 0.09 -0.01 -0.09 0.16 -0.01 -0.12 0.20 -0.01 40 41 42 A A A Frequencies -- 3231.4873 3233.1041 3702.1724 Red. masses -- 1.0932 1.0944 1.0660 Frc consts -- 6.7259 6.7399 8.6080 IR Inten -- 2.0358 3.5542 119.4335 Raman Activ -- 44.7676 151.3758 89.9084 Depolar (P) -- 0.1720 0.1433 0.2792 Depolar (U) -- 0.2935 0.2506 0.4365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.04 -0.07 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.83 0.23 12 1 0.15 0.26 0.01 0.45 0.78 0.02 0.00 0.00 0.00 13 1 -0.02 0.04 0.00 -0.15 0.24 -0.01 0.00 0.00 0.00 14 1 0.06 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.23 0.00 -0.06 -0.11 0.00 0.00 0.00 0.00 16 1 -0.47 0.78 -0.06 0.14 -0.23 0.02 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 16 and mass 31.97207 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 158.00377 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 696.179652184.086522503.96354 X 0.99997 -0.00362 -0.00642 Y 0.00367 0.99996 0.00802 Z 0.00640 -0.00805 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12441 0.03966 0.03459 Rotational constants (GHZ): 2.59235 0.82631 0.72075 Zero-point vibrational energy 301374.7 (Joules/Mol) 72.03028 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.40 163.83 190.57 268.72 406.88 (Kelvin) 445.32 498.22 594.84 635.27 657.79 760.69 822.51 902.58 1003.90 1026.46 1098.47 1140.63 1238.88 1359.67 1412.32 1452.42 1460.91 1511.57 1576.49 1599.21 1632.63 1702.37 1722.26 1743.53 1934.49 1952.63 1978.14 2150.27 2197.89 2367.89 2368.10 4596.40 4613.45 4626.73 4649.38 4651.71 5326.59 Zero-point correction= 0.114788 (Hartree/Particle) Thermal correction to Energy= 0.123819 Thermal correction to Enthalpy= 0.124763 Thermal correction to Gibbs Free Energy= 0.079712 Sum of electronic and zero-point Energies= -855.924645 Sum of electronic and thermal Energies= -855.915614 Sum of electronic and thermal Enthalpies= -855.914670 Sum of electronic and thermal Free Energies= -855.959721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.697 33.509 94.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 29.722 Vibrational 75.920 27.547 24.014 Vibration 1 0.594 1.982 5.483 Vibration 2 0.607 1.938 3.202 Vibration 3 0.613 1.921 2.910 Vibration 4 0.632 1.858 2.260 Vibration 5 0.682 1.706 1.517 Vibration 6 0.699 1.656 1.365 Vibration 7 0.724 1.583 1.183 Vibration 8 0.777 1.441 0.915 Vibration 9 0.801 1.380 0.822 Vibration 10 0.815 1.345 0.774 Vibration 11 0.884 1.186 0.590 Vibration 12 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.216374D-36 -36.664796 -84.423812 Total V=0 0.136053D+17 16.133709 37.149238 Vib (Bot) 0.396819D-50 -50.401408 -116.053531 Vib (Bot) 1 0.579346D+01 0.762938 1.756729 Vib (Bot) 2 0.179715D+01 0.254585 0.586204 Vib (Bot) 3 0.153818D+01 0.187007 0.430600 Vib (Bot) 4 0.107283D+01 0.030530 0.070298 Vib (Bot) 5 0.678860D+00 -0.168220 -0.387341 Vib (Bot) 6 0.611107D+00 -0.213883 -0.492484 Vib (Bot) 7 0.534079D+00 -0.272394 -0.627211 Vib (Bot) 8 0.426833D+00 -0.369742 -0.851363 Vib (Bot) 9 0.391042D+00 -0.407777 -0.938941 Vib (Bot) 10 0.372899D+00 -0.428409 -0.986447 Vib (Bot) 11 0.302857D+00 -0.518763 -1.194495 Vib (Bot) 12 0.268775D+00 -0.570611 -1.313881 Vib (V=0) 0.249515D+03 2.397097 5.519519 Vib (V=0) 1 0.631499D+01 0.800373 1.842926 Vib (V=0) 2 0.236541D+01 0.373907 0.860952 Vib (V=0) 3 0.211740D+01 0.325804 0.750191 Vib (V=0) 4 0.168362D+01 0.226244 0.520947 Vib (V=0) 5 0.134312D+01 0.128115 0.294995 Vib (V=0) 6 0.128959D+01 0.110451 0.254324 Vib (V=0) 7 0.123160D+01 0.090470 0.208315 Vib (V=0) 8 0.115741D+01 0.063487 0.146184 Vib (V=0) 9 0.113475D+01 0.054902 0.126417 Vib (V=0) 10 0.112374D+01 0.050667 0.116664 Vib (V=0) 11 0.108457D+01 0.035258 0.081184 Vib (V=0) 12 0.106766D+01 0.028434 0.065471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780650D+08 7.892456 18.173052 Rotational 0.698483D+06 5.844156 13.456666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000453 -0.000002710 0.000000313 2 6 0.000001072 0.000002204 -0.000010316 3 6 -0.000000628 0.000000280 -0.000002989 4 6 -0.000001774 0.000001145 0.000000863 5 6 -0.000000334 0.000001121 0.000003977 6 6 -0.000000172 -0.000002094 0.000010177 7 16 -0.000009464 0.000004562 0.000002590 8 8 0.000001423 0.000006119 -0.000000995 9 8 0.000007443 -0.000001795 0.000000188 10 8 0.000002757 -0.000003138 -0.000004670 11 1 0.000004712 -0.000009143 -0.000001662 12 1 -0.000000123 0.000001312 -0.000005653 13 1 -0.000000739 0.000001346 -0.000005330 14 1 -0.000001589 0.000000916 0.000001150 15 1 -0.000001743 -0.000000420 0.000006840 16 1 -0.000000387 0.000000296 0.000005518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010316 RMS 0.000004015 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) -0.000003( 17) 0.000000( 33) 2 C 0.000001( 2) 0.000002( 18) -0.000010( 34) 3 C -0.000001( 3) 0.000000( 19) -0.000003( 35) 4 C -0.000002( 4) 0.000001( 20) 0.000001( 36) 5 C 0.000000( 5) 0.000001( 21) 0.000004( 37) 6 C 0.000000( 6) -0.000002( 22) 0.000010( 38) 7 S -0.000009( 7) 0.000005( 23) 0.000003( 39) 8 O 0.000001( 8) 0.000006( 24) -0.000001( 40) 9 O 0.000007( 9) -0.000002( 25) 0.000000( 41) 10 O 0.000003( 10) -0.000003( 26) -0.000005( 42) 11 H 0.000005( 11) -0.000009( 27) -0.000002( 43) 12 H 0.000000( 12) 0.000001( 28) -0.000006( 44) 13 H -0.000001( 13) 0.000001( 29) -0.000005( 45) 14 H -0.000002( 14) 0.000001( 30) 0.000001( 46) 15 H -0.000002( 15) 0.000000( 31) 0.000007( 47) 16 H 0.000000( 16) 0.000000( 32) 0.000006( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000010316 RMS 0.000004015 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 --- 0.00032 0.00094 0.00361 0.00933 0.01488 Eigenvalues --- 0.01628 0.02894 0.03121 0.03519 0.04094 Eigenvalues --- 0.05311 0.05394 0.05417 0.06275 0.07435 Eigenvalues --- 0.08417 0.08961 0.10087 0.12390 0.13107 Eigenvalues --- 0.17660 0.18509 0.19166 0.20239 0.23177 Eigenvalues --- 0.25862 0.27554 0.35714 0.41453 0.51733 Eigenvalues --- 0.60196 0.69199 0.82839 0.84752 0.97319 Eigenvalues --- 1.00912 1.03450 1.08531 1.13088 1.27036 Eigenvalues --- 1.29465 1.62613 Angle between quadratic step and forces= 60.75 degrees. Linear search not attempted -- first point. TrRot= 0.000653 0.000322 0.000893 -0.801032 -0.000934 0.801120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.28898 0.00000 0.00000 0.00096 0.00167 0.29065 Y1 0.50700 0.00000 0.00000 -0.00012 0.00013 0.50713 Z1 -0.15405 0.00000 0.00000 0.00036 0.00111 -0.15295 X2 2.92747 0.00000 0.00000 0.00081 0.00154 2.92901 Y2 0.50552 0.00000 0.00000 0.00017 0.00062 0.50614 Z2 -0.18071 -0.00001 0.00000 -0.00619 -0.00373 -0.18444 X3 4.19540 0.00000 0.00000 0.00055 0.00108 4.19649 Y3 2.81513 0.00000 0.00000 0.00039 0.00095 2.81609 Z3 -0.18179 0.00000 0.00000 -0.00673 -0.00499 -0.18678 X4 2.83235 0.00000 0.00000 0.00032 0.00064 2.83300 Y4 5.07626 0.00000 0.00000 0.00014 0.00060 5.07686 Z4 -0.16914 0.00000 0.00000 -0.00059 -0.00126 -0.17040 X5 0.19309 0.00000 0.00000 0.00028 0.00059 0.19369 Y5 5.04389 0.00000 0.00000 -0.00017 0.00006 5.04395 Z5 -0.16229 0.00000 0.00000 0.00601 0.00365 -0.15864 X6 -1.10193 0.00000 0.00000 0.00063 0.00113 -1.10080 Y6 2.74833 0.00000 0.00000 -0.00027 -0.00014 2.74818 Z6 -0.15355 0.00001 0.00000 0.00642 0.00476 -0.14879 X7 -1.35090 -0.00001 0.00000 0.00123 0.00218 -1.34871 Y7 -2.44300 0.00000 0.00000 -0.00012 -0.00001 -2.44300 Z7 -0.13022 0.00000 0.00000 0.00081 0.00247 -0.12776 X8 -1.40541 0.00000 0.00000 -0.01023 -0.01121 -1.41662 Y8 -3.10581 0.00001 0.00000 0.01008 0.01224 -3.09358 Z8 2.91762 0.00000 0.00000 0.00292 0.00497 2.92259 X9 -3.98316 0.00001 0.00000 0.00380 0.00521 -3.97795 Y9 -2.03903 0.00000 0.00000 -0.00328 -0.00390 -2.04293 Z9 -0.87956 0.00000 0.00000 -0.01005 -0.01037 -0.88993 X10 0.23436 0.00000 0.00000 0.00566 0.00755 0.24191 Y10 -4.34118 0.00000 0.00000 -0.00270 -0.00324 -4.34443 Z10 -1.33257 0.00000 0.00000 0.01042 0.01439 -1.31818 X11 -3.18331 0.00000 0.00000 -0.01330 -0.01458 -3.19789 Y11 -3.13660 -0.00001 0.00000 -0.01205 -0.00973 -3.14632 Z11 3.40655 0.00000 0.00000 -0.00946 -0.00854 3.39801 X12 3.95175 0.00000 0.00000 0.00071 0.00163 3.95337 Y12 -1.26940 0.00000 0.00000 0.00024 0.00075 -1.26865 Z12 -0.22326 -0.00001 0.00000 -0.01072 -0.00641 -0.22967 X13 6.24736 0.00000 0.00000 0.00049 0.00103 6.24839 Y13 2.84765 0.00000 0.00000 0.00067 0.00140 2.84905 Z13 -0.20429 -0.00001 0.00000 -0.01193 -0.00888 -0.21317 X14 3.83103 0.00000 0.00000 0.00005 0.00022 3.83124 Y14 6.87001 0.00000 0.00000 0.00030 0.00083 6.87084 Z14 -0.17749 0.00000 0.00000 -0.00094 -0.00216 -0.17965 X15 -0.86043 0.00000 0.00000 0.00005 0.00022 -0.86022 Y15 6.80524 0.00000 0.00000 -0.00027 -0.00014 6.80510 Z15 -0.17434 0.00001 0.00000 0.01089 0.00666 -0.16768 X16 -3.15054 0.00000 0.00000 0.00056 0.00109 -3.14945 Y16 2.68249 0.00000 0.00000 -0.00035 -0.00042 2.68207 Z16 -0.17831 0.00001 0.00000 0.01130 0.00835 -0.16997 Item Value Threshold Converged? 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Job cpu time: 0 days 2 hours 40 minutes 49.0 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 11:29:34 2010.