Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82662 -0.55027 0.89329 C -1.2294 0.87449 0.75465 H -1.29197 -2.58271 0.23174 C -1.6259 -1.54762 0.16029 C -2.45684 1.15474 -0.01026 C -3.1559 0.18159 -0.62517 C -2.71988 -1.20775 -0.54808 H -2.76848 2.19852 -0.05901 H -4.06006 0.39129 -1.19382 H -3.31467 -1.94794 -1.08121 S 2.32998 -0.09189 -0.92314 O 3.14774 -1.02908 -0.26394 O 2.09968 1.29515 -0.86826 C -0.5187 1.88512 1.28221 H 0.3982 1.75066 1.83817 H -0.79722 2.92413 1.18096 C 0.21238 -0.94179 1.64984 H 0.82306 -0.2654 2.22998 H 0.51709 -1.97257 1.75769 Add virtual bond connecting atoms H15 and O13 Dist= 6.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4871 estimate D2E/DX2 ! ! R2 R(1,4) 1.4734 estimate D2E/DX2 ! ! R3 R(1,17) 1.3436 estimate D2E/DX2 ! ! R4 R(2,5) 1.4732 estimate D2E/DX2 ! ! R5 R(2,14) 1.3434 estimate D2E/DX2 ! ! R6 R(3,4) 1.09 estimate D2E/DX2 ! ! R7 R(4,7) 1.3469 estimate D2E/DX2 ! ! R8 R(5,6) 1.3468 estimate D2E/DX2 ! ! R9 R(5,8) 1.0904 estimate D2E/DX2 ! ! R10 R(6,7) 1.4582 estimate D2E/DX2 ! ! R11 R(6,9) 1.0885 estimate D2E/DX2 ! ! R12 R(7,10) 1.089 estimate D2E/DX2 ! ! R13 R(11,12) 1.4077 estimate D2E/DX2 ! ! R14 R(11,13) 1.4071 estimate D2E/DX2 ! ! R15 R(13,15) 3.2291 estimate D2E/DX2 ! ! R16 R(14,15) 1.0807 estimate D2E/DX2 ! ! R17 R(14,16) 1.0804 estimate D2E/DX2 ! ! R18 R(17,18) 1.0803 estimate D2E/DX2 ! ! R19 R(17,19) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.0802 estimate D2E/DX2 ! ! A2 A(2,1,17) 122.7614 estimate D2E/DX2 ! ! A3 A(4,1,17) 120.158 estimate D2E/DX2 ! ! A4 A(1,2,5) 117.1513 estimate D2E/DX2 ! ! A5 A(1,2,14) 122.7421 estimate D2E/DX2 ! ! A6 A(5,2,14) 120.1039 estimate D2E/DX2 ! ! A7 A(1,4,3) 116.3607 estimate D2E/DX2 ! ! A8 A(1,4,7) 122.1039 estimate D2E/DX2 ! ! A9 A(3,4,7) 121.5306 estimate D2E/DX2 ! ! A10 A(2,5,6) 122.1466 estimate D2E/DX2 ! ! A11 A(2,5,8) 116.3238 estimate D2E/DX2 ! ! A12 A(6,5,8) 121.5282 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.6049 estimate D2E/DX2 ! ! A14 A(5,6,9) 122.0374 estimate D2E/DX2 ! ! A15 A(7,6,9) 117.3577 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.7369 estimate D2E/DX2 ! ! A17 A(4,7,10) 121.9781 estimate D2E/DX2 ! ! A18 A(6,7,10) 117.2848 estimate D2E/DX2 ! ! A19 A(12,11,13) 137.1461 estimate D2E/DX2 ! ! A20 A(11,13,15) 104.9503 estimate D2E/DX2 ! ! A21 A(2,14,15) 123.8672 estimate D2E/DX2 ! ! A22 A(2,14,16) 123.3848 estimate D2E/DX2 ! ! A23 A(15,14,16) 112.7413 estimate D2E/DX2 ! ! A24 A(13,15,14) 91.9162 estimate D2E/DX2 ! ! A25 A(1,17,18) 123.855 estimate D2E/DX2 ! ! A26 A(1,17,19) 123.5312 estimate D2E/DX2 ! ! A27 A(18,17,19) 112.6054 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 4.9697 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -174.4249 estimate D2E/DX2 ! ! D3 D(17,1,2,5) -174.7973 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 5.8081 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 177.1735 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -3.6014 estimate D2E/DX2 ! ! D7 D(17,1,4,3) -3.0531 estimate D2E/DX2 ! ! D8 D(17,1,4,7) 176.172 estimate D2E/DX2 ! ! D9 D(2,1,17,18) 1.2734 estimate D2E/DX2 ! ! D10 D(2,1,17,19) -179.8624 estimate D2E/DX2 ! ! D11 D(4,1,17,18) -178.4866 estimate D2E/DX2 ! ! D12 D(4,1,17,19) 0.3776 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -3.5339 estimate D2E/DX2 ! ! D14 D(1,2,5,8) 176.876 estimate D2E/DX2 ! ! D15 D(14,2,5,6) 175.8775 estimate D2E/DX2 ! ! D16 D(14,2,5,8) -3.7126 estimate D2E/DX2 ! ! D17 D(1,2,14,15) 0.4967 estimate D2E/DX2 ! ! D18 D(1,2,14,16) 179.479 estimate D2E/DX2 ! ! D19 D(5,2,14,15) -178.8807 estimate D2E/DX2 ! ! D20 D(5,2,14,16) 0.1017 estimate D2E/DX2 ! ! D21 D(1,4,7,6) 0.4305 estimate D2E/DX2 ! ! D22 D(1,4,7,10) -179.3973 estimate D2E/DX2 ! ! D23 D(3,4,7,6) 179.6159 estimate D2E/DX2 ! ! D24 D(3,4,7,10) -0.2119 estimate D2E/DX2 ! ! D25 D(2,5,6,7) 0.3582 estimate D2E/DX2 ! ! D26 D(2,5,6,9) -179.7069 estimate D2E/DX2 ! ! D27 D(8,5,6,7) 179.9271 estimate D2E/DX2 ! ! D28 D(8,5,6,9) -0.138 estimate D2E/DX2 ! ! D29 D(5,6,7,4) 1.3093 estimate D2E/DX2 ! ! D30 D(5,6,7,10) -178.8552 estimate D2E/DX2 ! ! D31 D(9,6,7,4) -178.6286 estimate D2E/DX2 ! ! D32 D(9,6,7,10) 1.207 estimate D2E/DX2 ! ! D33 D(12,11,13,15) -73.9571 estimate D2E/DX2 ! ! D34 D(11,13,15,14) -103.9524 estimate D2E/DX2 ! ! D35 D(2,14,15,13) 77.8167 estimate D2E/DX2 ! ! D36 D(16,14,15,13) -101.2619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826616 -0.550265 0.893286 2 6 0 -1.229398 0.874494 0.754654 3 1 0 -1.291966 -2.582709 0.231737 4 6 0 -1.625902 -1.547622 0.160290 5 6 0 -2.456835 1.154741 -0.010264 6 6 0 -3.155899 0.181587 -0.625171 7 6 0 -2.719880 -1.207751 -0.548084 8 1 0 -2.768483 2.198524 -0.059006 9 1 0 -4.060062 0.391286 -1.193816 10 1 0 -3.314670 -1.947938 -1.081212 11 16 0 2.329984 -0.091885 -0.923139 12 8 0 3.147736 -1.029080 -0.263939 13 8 0 2.099683 1.295148 -0.868259 14 6 0 -0.518704 1.885117 1.282213 15 1 0 0.398197 1.750656 1.838169 16 1 0 -0.797219 2.924128 1.180963 17 6 0 0.212379 -0.941786 1.649842 18 1 0 0.823057 -0.265396 2.229976 19 1 0 0.517085 -1.972570 1.757687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487074 0.000000 3 H 2.187470 3.497086 0.000000 4 C 1.473385 2.525298 1.089965 0.000000 5 C 2.526076 1.473173 3.922246 2.832367 0.000000 6 C 2.875218 2.468895 3.442364 2.438853 1.346785 7 C 2.468660 2.873048 2.130157 1.346883 2.437173 8 H 3.497649 2.187208 5.012467 3.922651 1.090405 9 H 3.962031 3.470257 4.305717 3.393833 2.134009 10 H 3.470237 3.960415 2.493612 2.133897 3.392555 11 S 3.670645 4.051923 4.544938 4.352243 5.030015 12 O 4.167002 4.880618 4.729737 4.820423 6.020352 13 O 3.882244 3.727409 5.267926 4.797837 4.638720 14 C 2.485389 1.343415 4.654342 3.777340 2.441372 15 H 2.772582 2.142599 4.920907 4.217925 3.452974 16 H 3.486406 2.137643 5.609907 4.661012 2.702606 17 C 1.343568 2.485750 2.639451 2.442351 3.778370 18 H 2.142268 2.772814 3.719707 3.453274 4.218193 19 H 2.139082 3.487413 2.444066 2.706409 4.663681 6 7 8 9 10 6 C 0.000000 7 C 1.458189 0.000000 8 H 2.130415 3.441550 0.000000 9 H 1.088504 2.184028 2.494410 0.000000 10 H 2.183588 1.088980 4.305389 2.457694 0.000000 11 S 5.500771 5.185263 5.655711 6.414001 5.944076 12 O 6.428998 5.877208 6.742483 7.405030 6.578368 13 O 5.377755 5.440147 5.016973 6.234213 6.314917 14 C 3.673544 4.214380 2.637915 4.572031 5.300520 15 H 4.600176 4.916175 3.718564 5.560296 5.998980 16 H 4.043145 4.874285 2.439243 4.764558 5.932286 17 C 4.216983 3.674202 4.654809 5.302568 4.572863 18 H 4.917698 4.599788 4.920315 5.999870 5.560189 19 H 4.879469 4.047156 5.611894 5.937126 4.768889 11 12 13 14 15 11 S 0.000000 12 O 1.407692 0.000000 13 O 1.407093 2.620239 0.000000 14 C 4.109396 4.932131 3.439265 0.000000 15 H 3.840779 4.439116 3.229132 1.080682 0.000000 16 H 4.827316 5.768732 3.904475 1.080447 1.799438 17 C 3.439014 3.505210 3.860910 2.942960 2.705409 18 H 3.499010 3.493846 3.696503 2.706157 2.097256 19 H 3.743048 3.449271 4.480869 4.022522 3.725993 16 17 18 19 16 H 0.000000 17 C 4.022987 0.000000 18 H 3.728108 1.080271 0.000000 19 H 5.102711 1.080274 1.797531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.847485 -0.477054 0.836353 2 6 0 -1.258510 0.910904 0.495735 3 1 0 -1.201239 -2.583193 0.362996 4 6 0 -1.544096 -1.572858 0.140070 5 6 0 -2.400307 1.067879 -0.421815 6 6 0 -3.010593 0.012173 -0.993538 7 6 0 -2.560479 -1.346385 -0.714196 8 1 0 -2.723640 2.090030 -0.620929 9 1 0 -3.851166 0.130473 -1.674921 10 1 0 -3.080241 -2.158484 -1.220378 11 16 0 2.479188 -0.126888 -0.675025 12 8 0 3.237190 -0.960523 0.168825 13 8 0 2.219220 1.250148 -0.801909 14 6 0 -0.627840 1.994545 0.978166 15 1 0 0.225412 1.949973 1.639867 16 1 0 -0.912442 3.007161 0.731232 17 6 0 0.109942 -0.751181 1.738219 18 1 0 0.641536 0.003206 2.299732 19 1 0 0.419710 -1.754106 1.993517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5487554 0.5511713 0.5055482 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.601515457994 -0.901502237294 1.580478082841 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 -1.601515457994 -0.901502237294 1.580478082841 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 -1.601515457994 -0.901502237294 1.580478082841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.601515457994 -0.901502237294 1.580478082841 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.378240006650 1.721358767211 0.936803013487 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 -2.378240006650 1.721358767211 0.936803013487 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 -2.378240006650 1.721358767211 0.936803013487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.378240006650 1.721358767211 0.936803013487 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.270013037580 -4.881526607197 0.685963512809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.270013037580 -4.881526607197 0.685963512809 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.917918679534 -2.972270973547 0.264693441118 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 12 SP 3 bf 34 - 37 -2.917918679534 -2.972270973547 0.264693441118 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 13 SP 1 bf 38 - 41 -2.917918679534 -2.972270973547 0.264693441118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.917918679534 -2.972270973547 0.264693441118 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.535923178197 2.017998658124 -0.797115720590 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 16 SP 3 bf 49 - 52 -4.535923178197 2.017998658124 -0.797115720590 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 17 SP 1 bf 53 - 56 -4.535923178197 2.017998658124 -0.797115720590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.535923178197 2.017998658124 -0.797115720590 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.689196822790 0.023003985436 -1.877513805253 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 20 SP 3 bf 64 - 67 -5.689196822790 0.023003985436 -1.877513805253 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 21 SP 1 bf 68 - 71 -5.689196822790 0.023003985436 -1.877513805253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.689196822790 0.023003985436 -1.877513805253 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -4.838604180022 -2.544298947256 -1.349634305506 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 C7 Shell 24 SP 3 bf 79 - 82 -4.838604180022 -2.544298947256 -1.349634305506 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 C7 Shell 25 SP 1 bf 83 - 86 -4.838604180022 -2.544298947256 -1.349634305506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -4.838604180022 -2.544298947256 -1.349634305506 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.146933155315 3.949584495769 -1.173385723721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.146933155315 3.949584495769 -1.173385723721 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.277649397546 0.246558495018 -3.165142545984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.277649397546 0.246558495018 -3.165142545984 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.820811664785 -4.078942805865 -2.306181118086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.820811664785 -4.078942805865 -2.306181118086 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.684985913641 -0.239783081324 -1.275612729709 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 S11 Shell 34 SP 6 bf 100 - 103 4.684985913641 -0.239783081324 -1.275612729709 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 S11 Shell 35 SP 3 bf 104 - 107 4.684985913641 -0.239783081324 -1.275612729709 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 S11 Shell 36 SP 1 bf 108 - 111 4.684985913641 -0.239783081324 -1.275612729709 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.684985913641 -0.239783081324 -1.275612729709 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 6.117402144793 -1.815124925450 0.319032936154 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 O12 Shell 39 SP 3 bf 119 - 122 6.117402144793 -1.815124925450 0.319032936154 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 O12 Shell 40 SP 1 bf 123 - 126 6.117402144793 -1.815124925450 0.319032936154 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 6.117402144793 -1.815124925450 0.319032936154 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 4.193718262506 2.362437836329 -1.515388990343 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 O13 Shell 43 SP 3 bf 134 - 137 4.193718262506 2.362437836329 -1.515388990343 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 O13 Shell 44 SP 1 bf 138 - 141 4.193718262506 2.362437836329 -1.515388990343 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 4.193718262506 2.362437836329 -1.515388990343 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 -1.186445347108 3.769144077167 1.848465034007 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 C14 Shell 47 SP 3 bf 149 - 152 -1.186445347108 3.769144077167 1.848465034007 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 C14 Shell 48 SP 1 bf 153 - 156 -1.186445347108 3.769144077167 1.848465034007 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 -1.186445347108 3.769144077167 1.848465034007 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 0.425967604139 3.684915729840 3.098898899912 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 0.425967604139 3.684915729840 3.098898899912 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -1.724266074411 5.682711273743 1.381828944544 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 -1.724266074411 5.682711273743 1.381828944544 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 0.207761142466 -1.419525517312 3.284758475142 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 C17 Shell 55 SP 3 bf 168 - 171 0.207761142466 -1.419525517312 3.284758475142 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 C17 Shell 56 SP 1 bf 172 - 175 0.207761142466 -1.419525517312 3.284758475142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 0.207761142466 -1.419525517312 3.284758475142 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.212326599803 0.006058269007 4.345863382301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 1.212326599803 0.006058269007 4.345863382301 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 0.793136428017 -3.314779711342 3.767201465608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 0.793136428017 -3.314779711342 3.767201465608 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 645.7404235729 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.169684521 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.06307 -19.20398 -19.20239 -10.21042 -10.20703 Alpha occ. eigenvalues -- -10.19703 -10.19577 -10.19545 -10.19476 -10.18837 Alpha occ. eigenvalues -- -10.18826 -8.10233 -6.06676 -6.06552 -6.06041 Alpha occ. eigenvalues -- -1.15351 -1.07231 -0.85906 -0.78479 -0.77246 Alpha occ. eigenvalues -- -0.70231 -0.65039 -0.61585 -0.59361 -0.56629 Alpha occ. eigenvalues -- -0.50693 -0.49317 -0.49147 -0.48827 -0.48343 Alpha occ. eigenvalues -- -0.47264 -0.42671 -0.42625 -0.40506 -0.38934 Alpha occ. eigenvalues -- -0.37971 -0.37643 -0.37161 -0.35300 -0.33315 Alpha occ. eigenvalues -- -0.29778 -0.28781 -0.28298 -0.19687 Alpha virt. eigenvalues -- -0.09407 -0.07327 0.01804 0.02712 0.04292 Alpha virt. eigenvalues -- 0.09604 0.10971 0.11980 0.15124 0.15328 Alpha virt. eigenvalues -- 0.16860 0.17290 0.17540 0.19322 0.21112 Alpha virt. eigenvalues -- 0.23695 0.26746 0.29017 0.30493 0.32137 Alpha virt. eigenvalues -- 0.32640 0.33301 0.34868 0.42984 0.46832 Alpha virt. eigenvalues -- 0.47798 0.48225 0.49978 0.52156 0.52325 Alpha virt. eigenvalues -- 0.55712 0.56830 0.57589 0.59345 0.61111 Alpha virt. eigenvalues -- 0.62139 0.63220 0.64675 0.65216 0.66138 Alpha virt. eigenvalues -- 0.67142 0.67207 0.68296 0.70315 0.71628 Alpha virt. eigenvalues -- 0.75737 0.78322 0.79815 0.80820 0.81898 Alpha virt. eigenvalues -- 0.82211 0.83302 0.84331 0.86548 0.89834 Alpha virt. eigenvalues -- 0.90803 0.92952 0.93672 0.94943 0.96262 Alpha virt. eigenvalues -- 0.96750 0.97048 1.00045 1.02225 1.04804 Alpha virt. eigenvalues -- 1.06993 1.08670 1.11107 1.12975 1.15639 Alpha virt. eigenvalues -- 1.19236 1.21589 1.24974 1.25850 1.31380 Alpha virt. eigenvalues -- 1.31787 1.33560 1.37873 1.39186 1.42954 Alpha virt. eigenvalues -- 1.45054 1.47849 1.49103 1.49955 1.54989 Alpha virt. eigenvalues -- 1.64808 1.70228 1.70875 1.72958 1.73165 Alpha virt. eigenvalues -- 1.73391 1.75833 1.78005 1.85107 1.87261 Alpha virt. eigenvalues -- 1.88301 1.91185 1.95105 1.96619 1.97847 Alpha virt. eigenvalues -- 1.98416 2.03326 2.04573 2.06574 2.11620 Alpha virt. eigenvalues -- 2.15189 2.17604 2.19177 2.19830 2.19905 Alpha virt. eigenvalues -- 2.26279 2.30268 2.31971 2.34743 2.35861 Alpha virt. eigenvalues -- 2.38866 2.52263 2.54818 2.60432 2.60922 Alpha virt. eigenvalues -- 2.67015 2.71207 2.75654 2.77994 2.79592 Alpha virt. eigenvalues -- 2.83088 2.84186 2.96597 3.18219 3.36196 Alpha virt. eigenvalues -- 3.63232 3.70899 3.92822 4.06718 4.10572 Alpha virt. eigenvalues -- 4.13711 4.17023 4.19190 4.36003 4.40021 Alpha virt. eigenvalues -- 4.71049 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.06307 -19.20398 -19.20239 -10.21042 -10.20703 1 1 C 1S 0.00001 -0.00002 0.00000 0.99178 -0.04166 2 2S 0.00004 -0.00005 0.00000 0.04968 -0.00247 3 2PX 0.00001 -0.00003 -0.00002 -0.00001 0.00011 4 2PY 0.00000 -0.00001 0.00001 0.00006 -0.00030 5 2PZ -0.00002 0.00002 0.00000 -0.00011 0.00008 6 3S -0.00026 0.00025 -0.00010 -0.01908 0.00737 7 3PX 0.00003 -0.00013 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0.01625 183 2S 0.01502 -0.00203 0.01275 0.02357 0.01435 184 19 H 1S 0.00495 0.03235 0.00491 0.04806 0.00340 185 2S 0.00250 0.00845 0.00364 0.04347 0.00261 176 177 178 179 180 176 4XX 0.00078 177 4YY -0.00007 0.00131 178 4ZZ 0.00002 -0.00007 0.00082 179 4XY 0.00000 0.00000 0.00000 0.00089 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00035 0.00098 -0.00025 0.00216 0.00077 183 2S 0.00011 0.00038 0.00022 0.00047 0.00009 184 19 H 1S -0.00087 0.00524 -0.00089 0.00119 -0.00002 185 2S -0.00133 0.00405 -0.00156 0.00027 -0.00003 181 182 183 184 185 181 4YZ 0.00081 182 18 H 1S 0.00229 0.21563 183 2S 0.00048 0.10266 0.13044 184 19 H 1S 0.00081 -0.00060 -0.00855 0.21392 185 2S 0.00019 -0.00867 -0.02551 0.10175 0.12734 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.71475 3 2PX 0.67462 4 2PY 0.72992 5 2PZ 0.66714 6 3S 0.46726 7 3PX 0.21390 8 3PY 0.12658 9 3PZ 0.22320 10 4XX -0.00856 11 4YY 0.00162 12 4ZZ -0.01011 13 4XY 0.01004 14 4XZ 0.00533 15 4YZ 0.00951 16 2 C 1S 1.99192 17 2S 0.71414 18 2PX 0.68069 19 2PY 0.75577 20 2PZ 0.64040 21 3S 0.45841 22 3PX 0.21084 23 3PY 0.07175 24 3PZ 0.27966 25 4XX -0.00750 26 4YY 0.00458 27 4ZZ -0.01344 28 4XY 0.00973 29 4XZ 0.00592 30 4YZ 0.00850 31 3 H 1S 0.53154 32 2S 0.33517 33 4 C 1S 1.99190 34 2S 0.70905 35 2PX 0.68602 36 2PY 0.72795 37 2PZ 0.65538 38 3S 0.52543 39 3PX 0.29295 40 3PY 0.23964 41 3PZ 0.32949 42 4XX -0.00802 43 4YY 0.01042 44 4ZZ -0.01219 45 4XY 0.00864 46 4XZ 0.00509 47 4YZ 0.00658 48 5 C 1S 1.99191 49 2S 0.71021 50 2PX 0.66769 51 2PY 0.76312 52 2PZ 0.63575 53 3S 0.52552 54 3PX 0.29885 55 3PY 0.22180 56 3PZ 0.33879 57 4XX -0.00841 58 4YY 0.01324 59 4ZZ -0.01380 60 4XY 0.00806 61 4XZ 0.00557 62 4YZ 0.00608 63 6 C 1S 1.99189 64 2S 0.70929 65 2PX 0.67749 66 2PY 0.75165 67 2PZ 0.64367 68 3S 0.51988 69 3PX 0.31386 70 3PY 0.17370 71 3PZ 0.34628 72 4XX -0.00316 73 4YY 0.00097 74 4ZZ -0.01078 75 4XY 0.00858 76 4XZ 0.00675 77 4YZ 0.00772 78 7 C 1S 1.99190 79 2S 0.71043 80 2PX 0.68401 81 2PY 0.73470 82 2PZ 0.65091 83 3S 0.52119 84 3PX 0.28873 85 3PY 0.20974 86 3PZ 0.33219 87 4XX -0.00712 88 4YY 0.00525 89 4ZZ -0.01136 90 4XY 0.00980 91 4XZ 0.00519 92 4YZ 0.00842 93 8 H 1S 0.53153 94 2S 0.33523 95 9 H 1S 0.53199 96 2S 0.33368 97 10 H 1S 0.53191 98 2S 0.33284 99 11 S 1S 1.99865 100 2S 1.98965 101 2PX 1.98847 102 2PY 1.98861 103 2PZ 1.98913 104 3S 1.45434 105 3PX 0.79710 106 3PY 0.83678 107 3PZ 0.85426 108 4S 0.58876 109 4PX 0.17235 110 4PY 0.06263 111 4PZ 0.17650 112 5XX 0.01749 113 5YY 0.06624 114 5ZZ 0.01991 115 5XY 0.12198 116 5XZ 0.04411 117 5YZ 0.12382 118 12 O 1S 1.99278 119 2S 0.94582 120 2PX 0.93292 121 2PY 0.92586 122 2PZ 0.99510 123 3S 0.92257 124 3PX 0.54630 125 3PY 0.54292 126 3PZ 0.54331 127 4XX 0.00222 128 4YY 0.00404 129 4ZZ 0.00267 130 4XY 0.00665 131 4XZ 0.00525 132 4YZ 0.00697 133 13 O 1S 1.99278 134 2S 0.94727 135 2PX 0.90510 136 2PY 0.99058 137 2PZ 0.95627 138 3S 0.92087 139 3PX 0.60876 140 3PY 0.38278 141 3PZ 0.63467 142 4XX -0.00435 143 4YY 0.01545 144 4ZZ -0.00603 145 4XY 0.01169 146 4XZ 0.00060 147 4YZ 0.01120 148 14 C 1S 1.99171 149 2S 0.70480 150 2PX 0.67995 151 2PY 0.75950 152 2PZ 0.62695 153 3S 0.61751 154 3PX 0.35408 155 3PY 0.29035 156 3PZ 0.39012 157 4XX -0.00362 158 4YY 0.01255 159 4ZZ -0.01305 160 4XY 0.00590 161 4XZ 0.00621 162 4YZ 0.00484 163 15 H 1S 0.53276 164 2S 0.31621 165 16 H 1S 0.53025 166 2S 0.31662 167 17 C 1S 1.99177 168 2S 0.70095 169 2PX 0.67003 170 2PY 0.73965 171 2PZ 0.66275 172 3S 0.63152 173 3PX 0.36177 174 3PY 0.31264 175 3PZ 0.37374 176 4XX -0.00887 177 4YY 0.01161 178 4ZZ -0.00954 179 4XY 0.00717 180 4XZ 0.00513 181 4YZ 0.00657 182 18 H 1S 0.53200 183 2S 0.31451 184 19 H 1S 0.52944 185 2S 0.31280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642783 0.401367 -0.041589 0.399419 -0.012378 -0.034048 2 C 0.401367 4.625083 0.004457 -0.011415 0.400245 -0.012708 3 H -0.041589 0.004457 0.595146 0.356307 0.000287 0.004575 4 C 0.399419 -0.011415 0.356307 5.040250 -0.061301 -0.022992 5 C -0.012378 0.400245 0.000287 -0.061301 5.033960 0.578569 6 C -0.034048 -0.012708 0.004575 -0.022992 0.578569 4.914834 7 C -0.012244 -0.033733 -0.043697 0.579169 -0.022127 0.430997 8 H 0.004511 -0.041065 0.000017 0.000290 0.355911 -0.044083 9 H 0.000724 0.003351 -0.000183 0.004554 -0.036134 0.356769 10 H 0.003382 0.000725 -0.005868 -0.036391 0.004547 -0.042383 11 S 0.004639 -0.000276 0.000046 -0.000193 0.000005 0.000009 12 O -0.000561 0.000020 -0.000002 0.000008 0.000000 0.000000 13 O -0.000245 0.000040 0.000000 -0.000006 -0.000037 -0.000001 14 C -0.064041 0.577014 -0.000127 0.012704 -0.086797 0.009013 15 H -0.012262 -0.010718 -0.000009 -0.000106 0.005135 -0.000269 16 H 0.004222 -0.018223 0.000002 -0.000176 -0.007947 0.000189 17 C 0.565367 -0.065291 -0.009454 -0.089233 0.012706 -0.000724 18 H -0.012660 -0.011575 0.000009 0.005092 -0.000100 0.000019 19 H -0.019207 0.004083 0.006794 -0.007648 -0.000171 0.000020 7 8 9 10 11 12 1 C -0.012244 0.004511 0.000724 0.003382 0.004639 -0.000561 2 C -0.033733 -0.041065 0.003351 0.000725 -0.000276 0.000020 3 H -0.043697 0.000017 -0.000183 -0.005868 0.000046 -0.000002 4 C 0.579169 0.000290 0.004554 -0.036391 -0.000193 0.000008 5 C -0.022127 0.355911 -0.036134 0.004547 0.000005 0.000000 6 C 0.430997 -0.044083 0.356769 -0.042383 0.000009 0.000000 7 C 4.909028 0.004614 -0.042589 0.356452 -0.000060 0.000000 8 H 0.004614 0.595532 -0.005872 -0.000184 0.000000 0.000000 9 H -0.042589 -0.005872 0.589948 -0.004675 0.000000 0.000000 10 H 0.356452 -0.000184 -0.004675 0.589368 0.000000 0.000000 11 S -0.000060 0.000000 0.000000 0.000000 14.900630 0.184174 12 O 0.000000 0.000000 0.000000 0.000000 0.184174 8.197270 13 O 0.000002 0.000000 0.000000 0.000000 0.188518 -0.004861 14 C -0.000754 -0.009648 -0.000212 0.000008 -0.000224 0.000009 15 H 0.000020 0.000013 0.000003 0.000000 0.000374 -0.000026 16 H 0.000021 0.006865 -0.000015 0.000000 -0.000007 0.000000 17 C 0.008952 -0.000128 0.000008 -0.000213 0.012808 -0.000801 18 H -0.000266 -0.000009 0.000000 0.000003 0.000264 0.000034 19 H 0.000187 0.000002 0.000000 -0.000015 0.000073 0.000099 13 14 15 16 17 18 1 C -0.000245 -0.064041 -0.012262 0.004222 0.565367 -0.012660 2 C 0.000040 0.577014 -0.010718 -0.018223 -0.065291 -0.011575 3 H 0.000000 -0.000127 -0.000009 0.000002 -0.009454 0.000009 4 C -0.000006 0.012704 -0.000106 -0.000176 -0.089233 0.005092 5 C -0.000037 -0.086797 0.005135 -0.007947 0.012706 -0.000100 6 C -0.000001 0.009013 -0.000269 0.000189 -0.000724 0.000019 7 C 0.000002 -0.000754 0.000020 0.000021 0.008952 -0.000266 8 H 0.000000 -0.009648 0.000013 0.006865 -0.000128 -0.000009 9 H 0.000000 -0.000212 0.000003 -0.000015 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000213 0.000003 11 S 0.188518 -0.000224 0.000374 -0.000007 0.012808 0.000264 12 O -0.004861 0.000009 -0.000026 0.000000 -0.000801 0.000034 13 O 8.182433 0.002105 0.000695 0.000000 -0.000923 -0.000082 14 C 0.002105 5.323352 0.343078 0.355210 -0.039809 0.006725 15 H 0.000695 0.343078 0.553298 -0.043513 0.006863 0.006501 16 H 0.000000 0.355210 -0.043513 0.550182 0.000194 -0.000133 17 C -0.000923 -0.039809 0.006863 0.000194 5.355445 0.344626 18 H -0.000082 0.006725 0.006501 -0.000133 0.344626 0.551397 19 H 0.000007 0.000199 -0.000114 0.000002 0.356504 -0.043328 19 1 C -0.019207 2 C 0.004083 3 H 0.006794 4 C -0.007648 5 C -0.000171 6 C 0.000020 7 C 0.000187 8 H 0.000002 9 H 0.000000 10 H -0.000015 11 S 0.000073 12 O 0.000099 13 O 0.000007 14 C 0.000199 15 H -0.000114 16 H 0.000002 17 C 0.356504 18 H -0.043328 19 H 0.544751 Mulliken charges: 1 1 C 0.182821 2 C 0.188618 3 H 0.133291 4 C -0.168333 5 C -0.164373 6 C -0.137788 7 C -0.133971 8 H 0.133236 9 H 0.134325 10 H 0.135246 11 S 0.709220 12 O -0.375363 13 O -0.367644 14 C -0.427805 15 H 0.151039 16 H 0.153129 17 C -0.456895 18 H 0.153485 19 H 0.157763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182821 2 C 0.188618 4 C -0.035042 5 C -0.031137 6 C -0.003463 7 C 0.001275 11 S 0.709220 12 O -0.375363 13 O -0.367644 14 C -0.123637 17 C -0.145647 Electronic spatial extent (au): = 2305.6535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1193 Y= -0.1897 Z= -0.3324 Tot= 1.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1756 YY= -67.1548 ZZ= -69.0354 XY= 0.7383 XZ= 2.5262 YZ= 1.8325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3870 YY= 1.6338 ZZ= -0.2468 XY= 0.7383 XZ= 2.5262 YZ= 1.8325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.8990 YYY= 0.1691 ZZZ= -6.2508 XYY= -3.9398 XXY= 6.1561 XXZ= -26.6668 XZZ= 15.9099 YZZ= -1.0543 YYZ= 0.9799 XYZ= 2.1772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1952.0042 YYYY= -579.9627 ZZZZ= -407.8265 XXXY= 31.6321 XXXZ= 6.2024 YYYX= -10.9788 YYYZ= -1.7435 ZZZX= 1.7570 ZZZY= -3.5271 XXYY= -435.9459 XXZZ= -375.1498 YYZZ= -170.0096 XXYZ= 13.5118 YYXZ= 11.1584 ZZXY= 2.0998 N-N= 6.457404235729D+02 E-N=-3.307829752448D+03 KE= 8.528325156640D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.063074 120.981167 2 O -19.203976 29.027698 3 O -19.202392 29.027661 4 O -10.210418 15.881212 5 O -10.207034 15.881388 6 O -10.197025 15.876397 7 O -10.195771 15.875221 8 O -10.195451 15.883888 9 O -10.194764 15.886774 10 O -10.188370 15.878560 11 O -10.188264 15.878668 12 O -8.102327 18.516727 13 O -6.066761 17.489212 14 O -6.065525 17.528589 15 O -6.060411 17.529768 16 O -1.153505 2.863364 17 O -1.072312 3.015632 18 O -0.859064 1.485016 19 O -0.784785 1.567778 20 O -0.772456 1.591315 21 O -0.702310 1.638918 22 O -0.650393 1.434917 23 O -0.615849 3.144509 24 O -0.593607 1.332834 25 O -0.566287 1.437096 26 O -0.506925 1.079316 27 O -0.493173 1.963803 28 O -0.491474 2.774795 29 O -0.488270 2.057672 30 O -0.483425 1.208930 31 O -0.472640 1.383045 32 O -0.426707 1.250672 33 O -0.426251 1.362129 34 O -0.405056 1.161265 35 O -0.389336 1.296738 36 O -0.379706 1.733269 37 O -0.376432 1.504021 38 O -0.371613 2.276884 39 O -0.352999 1.473330 40 O -0.333151 1.367141 41 O -0.297776 1.750604 42 O -0.287808 1.501537 43 O -0.282984 1.387663 44 O -0.196871 1.229137 45 V -0.094070 2.687341 46 V -0.073266 1.240941 47 V 0.018044 1.862478 48 V 0.027122 1.990971 49 V 0.042924 1.522003 50 V 0.096035 0.931789 51 V 0.109707 1.085036 52 V 0.119803 0.993939 53 V 0.151237 1.236850 54 V 0.153282 1.416590 55 V 0.168600 1.313864 56 V 0.172903 1.478814 57 V 0.175398 1.162943 58 V 0.193219 1.256104 59 V 0.211125 1.297232 60 V 0.236946 1.796463 61 V 0.267462 2.156185 62 V 0.290169 1.505540 63 V 0.304930 1.912487 64 V 0.321369 1.757308 65 V 0.326396 1.646073 66 V 0.333011 1.944778 67 V 0.348680 1.582259 68 V 0.429844 1.639344 69 V 0.468315 2.930121 70 V 0.477977 2.113050 71 V 0.482246 2.822898 72 V 0.499783 1.850562 73 V 0.521564 2.002029 74 V 0.523250 1.969894 75 V 0.557124 2.045867 76 V 0.568301 2.062314 77 V 0.575894 2.187962 78 V 0.593445 1.707073 79 V 0.611108 2.227346 80 V 0.621387 2.132501 81 V 0.632205 2.020712 82 V 0.646745 2.282646 83 V 0.652157 2.306797 84 V 0.661379 2.344733 85 V 0.671417 2.408130 86 V 0.672075 2.419136 87 V 0.682959 2.552057 88 V 0.703147 2.372553 89 V 0.716278 2.473070 90 V 0.757370 2.381469 91 V 0.783218 2.508456 92 V 0.798145 2.580130 93 V 0.808198 2.288594 94 V 0.818977 2.600920 95 V 0.822111 2.853033 96 V 0.833016 2.725439 97 V 0.843307 2.766921 98 V 0.865481 2.724725 99 V 0.898344 2.571516 100 V 0.908027 2.678688 101 V 0.929518 3.049614 102 V 0.936724 2.705789 103 V 0.949428 2.564855 104 V 0.962615 2.764286 105 V 0.967505 3.023136 106 V 0.970484 2.730654 107 V 1.000448 2.739189 108 V 1.022245 2.622850 109 V 1.048042 2.260109 110 V 1.069933 2.403540 111 V 1.086698 2.893505 112 V 1.111070 4.027962 113 V 1.129752 2.425502 114 V 1.156388 2.459756 115 V 1.192357 2.637585 116 V 1.215888 4.191936 117 V 1.249740 2.417442 118 V 1.258503 2.501190 119 V 1.313796 2.568199 120 V 1.317870 2.504750 121 V 1.335601 2.536220 122 V 1.378726 2.578810 123 V 1.391860 2.569845 124 V 1.429545 2.610198 125 V 1.450544 2.570122 126 V 1.478491 2.629749 127 V 1.491031 2.724378 128 V 1.499547 2.703050 129 V 1.549885 2.811344 130 V 1.648084 2.780991 131 V 1.702277 2.853729 132 V 1.708754 3.013934 133 V 1.729578 2.876972 134 V 1.731648 3.012488 135 V 1.733908 2.880487 136 V 1.758333 2.869286 137 V 1.780054 2.907810 138 V 1.851073 3.004396 139 V 1.872612 3.055314 140 V 1.883012 3.265285 141 V 1.911852 3.398352 142 V 1.951053 3.347328 143 V 1.966188 3.487291 144 V 1.978467 3.444083 145 V 1.984159 3.410368 146 V 2.033263 3.531863 147 V 2.045731 3.243622 148 V 2.065737 3.460602 149 V 2.116198 3.462725 150 V 2.151891 3.502664 151 V 2.176045 3.596588 152 V 2.191768 3.805427 153 V 2.198303 3.519837 154 V 2.199045 3.519037 155 V 2.262794 3.507538 156 V 2.302682 3.570992 157 V 2.319707 3.776162 158 V 2.347432 3.604088 159 V 2.358608 3.793491 160 V 2.388660 3.832476 161 V 2.522630 3.999681 162 V 2.548176 4.096086 163 V 2.604316 4.105834 164 V 2.609216 3.896315 165 V 2.670154 4.489424 166 V 2.712067 4.285315 167 V 2.756542 4.788902 168 V 2.779944 4.590773 169 V 2.795921 5.136745 170 V 2.830878 4.600454 171 V 2.841860 4.679502 172 V 2.965968 4.838855 173 V 3.182194 4.954904 174 V 3.361964 5.196844 175 V 3.632318 10.045798 176 V 3.708985 10.288211 177 V 3.928220 12.781780 178 V 4.067177 10.178393 179 V 4.105719 10.173951 180 V 4.137106 10.170357 181 V 4.170230 10.070893 182 V 4.191900 10.159878 183 V 4.360035 10.134738 184 V 4.400213 10.156862 185 V 4.710490 10.435313 Total kinetic energy from orbitals= 8.528325156640D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009399595 -0.004869538 -0.008337313 2 6 -0.010572987 -0.000022666 -0.005773358 3 1 -0.001655319 0.001392822 -0.000615609 4 6 0.007570877 -0.000706366 0.005814938 5 6 0.005866811 0.005536214 0.004657808 6 6 -0.001672702 -0.006758478 -0.001494924 7 6 -0.004764542 0.004958039 -0.003029503 8 1 -0.000063930 -0.002376167 -0.000970085 9 1 0.001517287 0.002760229 0.001218733 10 1 0.002805948 -0.001242621 0.001840451 11 16 -0.077277462 -0.060619510 -0.093759498 12 8 0.063829479 -0.024678796 0.060882784 13 8 0.013702158 0.084679670 0.033317067 14 6 0.005890934 0.009273015 0.003916593 15 1 0.002545500 -0.003782660 0.000746700 16 1 -0.006214520 0.002633783 -0.003114917 17 6 0.011264883 -0.005229587 0.006877686 18 1 -0.000432592 0.005148898 0.001435172 19 1 -0.002940227 -0.006096281 -0.003612724 ------------------------------------------------------------------- Cartesian Forces: Max 0.093759498 RMS 0.025286320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.108453620 RMS 0.017881095 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00358 0.00912 0.01042 0.01455 Eigenvalues --- 0.01595 0.01774 0.01852 0.01998 0.02075 Eigenvalues --- 0.02117 0.02182 0.02433 0.02835 0.02836 Eigenvalues --- 0.02837 0.05171 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22408 0.24417 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.32890 0.34052 Eigenvalues --- 0.34766 0.34817 0.34931 0.34986 0.35070 Eigenvalues --- 0.35912 0.35940 0.35961 0.35962 0.36624 Eigenvalues --- 0.53104 0.54817 0.56413 0.56447 1.17611 Eigenvalues --- 1.17963 RFO step: Lambda=-5.25781164D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.07086269 RMS(Int)= 0.01383426 Iteration 2 RMS(Cart)= 0.03414589 RMS(Int)= 0.00215133 Iteration 3 RMS(Cart)= 0.00201891 RMS(Int)= 0.00001182 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00001173 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81016 0.00926 0.00000 0.01871 0.01871 2.82887 R2 2.78429 -0.00599 0.00000 -0.01155 -0.01155 2.77274 R3 2.53898 0.01055 0.00000 0.01343 0.01343 2.55241 R4 2.78389 -0.00577 0.00000 -0.01114 -0.01114 2.77275 R5 2.53869 0.00774 0.00000 0.00985 0.00985 2.54853 R6 2.05973 -0.00187 0.00000 -0.00367 -0.00367 2.05607 R7 2.54524 0.00217 0.00000 0.00277 0.00277 2.54801 R8 2.54505 0.00185 0.00000 0.00235 0.00235 2.54741 R9 2.06057 -0.00221 0.00000 -0.00434 -0.00434 2.05623 R10 2.75558 -0.00219 0.00000 -0.00411 -0.00411 2.75147 R11 2.05697 -0.00137 0.00000 -0.00266 -0.00266 2.05431 R12 2.05787 -0.00159 0.00000 -0.00311 -0.00311 2.05477 R13 2.66015 0.08202 0.00000 0.05242 0.05242 2.71258 R14 2.65902 0.08316 0.00000 0.05300 0.05300 2.71202 R15 6.10218 -0.00015 0.00000 -0.00188 -0.00188 6.10029 R16 2.04219 0.00353 0.00000 0.00674 0.00674 2.04894 R17 2.04175 0.00443 0.00000 0.00844 0.00844 2.05019 R18 2.04142 0.00375 0.00000 0.00714 0.00714 2.04856 R19 2.04142 0.00463 0.00000 0.00882 0.00882 2.05024 A1 2.04343 -0.00063 0.00000 -0.00150 -0.00151 2.04193 A2 2.14259 0.00693 0.00000 0.01792 0.01792 2.16051 A3 2.09715 -0.00630 0.00000 -0.01642 -0.01642 2.08074 A4 2.04468 -0.00038 0.00000 -0.00085 -0.00086 2.04382 A5 2.14225 0.00665 0.00000 0.01719 0.01719 2.15944 A6 2.09621 -0.00628 0.00000 -0.01638 -0.01638 2.07982 A7 2.03088 0.00119 0.00000 0.00445 0.00445 2.03533 A8 2.13112 0.00013 0.00000 0.00037 0.00037 2.13148 A9 2.12111 -0.00132 0.00000 -0.00482 -0.00482 2.11629 A10 2.13186 0.00022 0.00000 0.00059 0.00059 2.13245 A11 2.03023 0.00114 0.00000 0.00432 0.00432 2.03455 A12 2.12107 -0.00136 0.00000 -0.00492 -0.00492 2.11615 A13 2.10495 0.00015 0.00000 0.00028 0.00028 2.10524 A14 2.12995 -0.00325 0.00000 -0.01186 -0.01186 2.11809 A15 2.04828 0.00310 0.00000 0.01158 0.01158 2.05986 A16 2.10726 0.00053 0.00000 0.00137 0.00137 2.10863 A17 2.12892 -0.00356 0.00000 -0.01287 -0.01287 2.11605 A18 2.04701 0.00303 0.00000 0.01150 0.01150 2.05850 A19 2.39365 -0.10845 0.00000 -0.28149 -0.28149 2.11217 A20 1.83173 0.00165 0.00000 0.00608 0.00608 1.83781 A21 2.16189 0.00025 0.00000 0.00093 0.00093 2.16282 A22 2.15347 -0.00620 0.00000 -0.02290 -0.02291 2.13056 A23 1.96771 0.00596 0.00000 0.02203 0.02203 1.98974 A24 1.60424 0.00219 0.00000 0.00568 0.00568 1.60992 A25 2.16168 -0.00096 0.00000 -0.00354 -0.00354 2.15813 A26 2.15603 -0.00576 0.00000 -0.02127 -0.02128 2.13475 A27 1.96534 0.00670 0.00000 0.02476 0.02476 1.99009 D1 0.08674 -0.00029 0.00000 -0.00374 -0.00374 0.08299 D2 -3.04429 0.00016 0.00000 0.00107 0.00111 -3.04318 D3 -3.05079 -0.00029 0.00000 -0.00377 -0.00378 -3.05457 D4 0.10137 0.00017 0.00000 0.00104 0.00107 0.10244 D5 3.09226 0.00025 0.00000 0.00259 0.00259 3.09485 D6 -0.06286 0.00022 0.00000 0.00234 0.00235 -0.06050 D7 -0.05329 0.00028 0.00000 0.00270 0.00271 -0.05058 D8 3.07478 0.00024 0.00000 0.00246 0.00247 3.07725 D9 0.02223 0.00072 0.00000 0.00698 0.00698 0.02921 D10 -3.13919 0.00034 0.00000 0.00328 0.00328 -3.13591 D11 -3.11518 0.00071 0.00000 0.00691 0.00691 -3.10827 D12 0.00659 0.00033 0.00000 0.00321 0.00321 0.00980 D13 -0.06168 0.00032 0.00000 0.00352 0.00351 -0.05817 D14 3.08707 0.00047 0.00000 0.00506 0.00505 3.09211 D15 3.06964 -0.00004 0.00000 -0.00094 -0.00090 3.06874 D16 -0.06480 0.00011 0.00000 0.00060 0.00063 -0.06416 D17 0.00867 -0.00081 0.00000 -0.00827 -0.00826 0.00041 D18 3.13250 -0.00036 0.00000 -0.00371 -0.00373 3.12877 D19 -3.12206 -0.00038 0.00000 -0.00342 -0.00340 -3.12546 D20 0.00177 0.00007 0.00000 0.00114 0.00112 0.00290 D21 0.00751 0.00003 0.00000 -0.00007 -0.00009 0.00743 D22 -3.13107 0.00002 0.00000 -0.00017 -0.00018 -3.13125 D23 3.13489 0.00002 0.00000 -0.00026 -0.00026 3.13463 D24 -0.00370 0.00001 0.00000 -0.00035 -0.00035 -0.00405 D25 0.00625 -0.00008 0.00000 -0.00131 -0.00131 0.00494 D26 -3.13648 0.00010 0.00000 0.00067 0.00066 -3.13582 D27 3.14032 -0.00023 0.00000 -0.00289 -0.00287 3.13745 D28 -0.00241 -0.00005 0.00000 -0.00091 -0.00091 -0.00332 D29 0.02285 0.00003 0.00000 -0.00022 -0.00023 0.02262 D30 -3.12161 0.00003 0.00000 -0.00018 -0.00018 -3.12179 D31 -3.11766 -0.00014 0.00000 -0.00211 -0.00212 -3.11977 D32 0.02107 -0.00013 0.00000 -0.00206 -0.00206 0.01900 D33 -1.29079 -0.00117 0.00000 -0.00884 -0.00884 -1.29964 D34 -1.81431 -0.00216 0.00000 -0.03086 -0.03086 -1.84517 D35 1.35816 -0.00096 0.00000 -0.01364 -0.01360 1.34455 D36 -1.76735 -0.00126 0.00000 -0.01737 -0.01741 -1.78476 Item Value Threshold Converged? Maximum Force 0.108454 0.000450 NO RMS Force 0.017881 0.000300 NO Maximum Displacement 0.528392 0.001800 NO RMS Displacement 0.099694 0.001200 NO Predicted change in Energy=-2.749160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835399 -0.568778 0.874666 2 6 0 -1.227873 0.869919 0.744117 3 1 0 -1.341179 -2.590022 0.222081 4 6 0 -1.658154 -1.551060 0.159765 5 6 0 -2.460102 1.162058 0.003057 6 6 0 -3.182241 0.195782 -0.598615 7 6 0 -2.761961 -1.196500 -0.528671 8 1 0 -2.762675 2.206101 -0.045934 9 1 0 -4.090600 0.428032 -1.148812 10 1 0 -3.366614 -1.937837 -1.045503 11 16 0 2.359090 -0.179912 -0.920099 12 8 0 3.349248 -0.749467 -0.050810 13 8 0 2.091359 1.230015 -0.912551 14 6 0 -0.507556 1.891498 1.250388 15 1 0 0.420244 1.765155 1.797035 16 1 0 -0.811381 2.925993 1.129787 17 6 0 0.215187 -0.997258 1.607472 18 1 0 0.851710 -0.338597 2.187276 19 1 0 0.481385 -2.046441 1.681277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496973 0.000000 3 H 2.183371 3.500936 0.000000 4 C 1.467272 2.527399 1.088025 0.000000 5 C 2.528864 1.467277 3.921488 2.833494 0.000000 6 C 2.874504 2.465146 3.438568 2.439147 1.348030 7 C 2.464758 2.871150 2.127006 1.348350 2.436524 8 H 3.501694 2.182930 5.009520 3.921549 1.088107 9 H 3.960357 3.460297 4.306659 3.397937 2.126999 10 H 3.459541 3.957328 2.476792 2.126289 3.395672 11 S 3.684720 4.091218 4.561272 4.380000 5.087014 12 O 4.289572 4.919793 5.046011 5.075526 6.115994 13 O 3.872430 3.727133 5.259505 4.789894 4.643140 14 C 2.510300 1.348625 4.672940 3.790058 2.429064 15 H 2.806180 2.150900 4.954863 4.242366 3.446516 16 H 3.504154 2.132991 5.615251 4.658538 2.664446 17 C 1.350677 2.512798 2.622686 2.431451 3.793937 18 H 2.149945 2.804975 3.706706 3.446778 4.241565 19 H 2.137295 3.507846 2.397181 2.671708 4.665108 6 7 8 9 10 6 C 0.000000 7 C 1.456014 0.000000 8 H 2.126705 3.436675 0.000000 9 H 1.087095 2.188369 2.478156 0.000000 10 H 2.187700 1.087337 4.305358 2.476320 0.000000 11 S 5.563348 5.235631 5.717491 6.482315 5.990802 12 O 6.622230 6.146143 6.789037 7.612060 6.892347 13 O 5.383219 5.439674 5.026472 6.238238 6.312087 14 C 3.667179 4.217004 2.620113 4.553691 5.301805 15 H 4.602170 4.930186 3.704314 5.551003 6.011029 16 H 4.007793 4.852855 2.389167 4.710107 5.909141 17 C 4.222875 3.669634 4.675781 5.307387 4.555465 18 H 4.931481 4.601193 4.952424 6.011958 5.550017 19 H 4.862882 4.015665 5.620614 5.919077 4.717438 11 12 13 14 15 11 S 0.000000 12 O 1.435434 0.000000 13 O 1.435141 2.498646 0.000000 14 C 4.149628 4.852088 3.445320 0.000000 15 H 3.863318 4.279827 3.228135 1.084250 0.000000 16 H 4.888820 5.675707 3.933623 1.084912 1.819248 17 C 3.413648 3.554384 3.851141 2.999130 2.776492 18 H 3.457334 3.378689 3.688659 2.774651 2.182710 19 H 3.711720 3.592618 4.478295 4.083018 3.813843 16 17 18 19 16 H 0.000000 17 C 4.083372 0.000000 18 H 3.813359 1.084052 0.000000 19 H 5.167251 1.084939 1.819315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.859640 -0.514974 0.804477 2 6 0 -1.254759 0.900028 0.517109 3 1 0 -1.278785 -2.592872 0.281249 4 6 0 -1.600510 -1.569014 0.102340 5 6 0 -2.415541 1.105658 -0.356506 6 6 0 -3.067021 0.078922 -0.938375 7 6 0 -2.639086 -1.294332 -0.712495 8 1 0 -2.724235 2.135964 -0.521297 9 1 0 -3.922541 0.247013 -1.587686 10 1 0 -3.184137 -2.087623 -1.218370 11 16 0 2.484048 -0.214830 -0.714345 12 8 0 3.395043 -0.690894 0.287613 13 8 0 2.200530 1.185398 -0.850761 14 6 0 -0.596806 1.973901 0.999484 15 1 0 0.277178 1.911412 1.638110 16 1 0 -0.899935 2.988718 0.764338 17 6 0 0.122653 -0.860650 1.664673 18 1 0 0.694495 -0.143882 2.242955 19 1 0 0.392871 -1.894718 1.851161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5977018 0.5353041 0.4948792 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.5524444895 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.86D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006750 -0.003383 0.001406 Ang= -0.88 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.195054242 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004902131 -0.000809419 -0.004602195 2 6 -0.004857123 -0.001478417 -0.002320107 3 1 -0.001058671 0.000261166 -0.000288914 4 6 0.004331997 0.000541776 0.003231543 5 6 0.003783602 0.002143421 0.002681310 6 6 -0.001413254 -0.005231598 -0.001157009 7 6 -0.003559715 0.004067772 -0.002235876 8 1 -0.000264192 -0.000897820 -0.000752132 9 1 0.000631658 0.001596539 0.000453746 10 1 0.001289989 -0.001034088 0.000872841 11 16 -0.025259715 -0.028553966 -0.027085642 12 8 0.028588672 -0.010871420 0.024899706 13 8 -0.004008442 0.039078999 0.003700707 14 6 0.004927116 0.004696704 0.003208688 15 1 0.000595674 -0.002671003 -0.000546024 16 1 -0.003384826 -0.000139785 -0.001551711 17 6 0.007994603 -0.001311890 0.003572805 18 1 -0.000909756 0.002531151 0.000068914 19 1 -0.002525487 -0.001918121 -0.002150651 ------------------------------------------------------------------- Cartesian Forces: Max 0.039078999 RMS 0.009986815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039365982 RMS 0.006494256 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-2.75D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0909D-01 Trust test= 9.23D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00356 0.00912 0.01041 0.01457 Eigenvalues --- 0.01592 0.01773 0.01847 0.01994 0.02066 Eigenvalues --- 0.02092 0.02180 0.02427 0.02832 0.02836 Eigenvalues --- 0.02837 0.05166 0.15747 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.21999 0.22410 0.24412 0.24989 Eigenvalues --- 0.24998 0.25000 0.32534 0.34054 0.34748 Eigenvalues --- 0.34792 0.34846 0.34940 0.34988 0.35208 Eigenvalues --- 0.35919 0.35949 0.35961 0.36023 0.36884 Eigenvalues --- 0.53113 0.54802 0.56242 0.56439 1.01855 Eigenvalues --- 1.17787 RFO step: Lambda=-6.76549445D-03 EMin= 2.30201523D-03 Quartic linear search produced a step of 0.25393. Iteration 1 RMS(Cart)= 0.21553624 RMS(Int)= 0.03796655 Iteration 2 RMS(Cart)= 0.18408616 RMS(Int)= 0.00942822 Iteration 3 RMS(Cart)= 0.02517973 RMS(Int)= 0.00015895 Iteration 4 RMS(Cart)= 0.00034137 RMS(Int)= 0.00004400 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82887 0.00015 0.00475 -0.00394 0.00077 2.82964 R2 2.77274 -0.00267 -0.00293 -0.00667 -0.00961 2.76313 R3 2.55241 0.00458 0.00341 0.00721 0.01062 2.56303 R4 2.77275 -0.00247 -0.00283 -0.00604 -0.00889 2.76386 R5 2.54853 0.00293 0.00250 0.00435 0.00685 2.55539 R6 2.05607 -0.00057 -0.00093 -0.00117 -0.00210 2.05397 R7 2.54801 0.00230 0.00070 0.00454 0.00527 2.55328 R8 2.54741 0.00199 0.00060 0.00396 0.00457 2.55197 R9 2.05623 -0.00075 -0.00110 -0.00165 -0.00275 2.05347 R10 2.75147 -0.00235 -0.00104 -0.00672 -0.00772 2.74374 R11 2.05431 -0.00042 -0.00068 -0.00084 -0.00152 2.05279 R12 2.05477 -0.00043 -0.00079 -0.00078 -0.00157 2.05320 R13 2.71258 0.03911 0.01331 0.03141 0.04472 2.75730 R14 2.71202 0.03937 0.01346 0.03145 0.04491 2.75693 R15 6.10029 -0.00157 -0.00048 -0.12020 -0.12068 5.97961 R16 2.04894 0.00077 0.00171 0.00107 0.00279 2.05172 R17 2.05019 0.00099 0.00214 0.00142 0.00357 2.05375 R18 2.04856 0.00104 0.00181 0.00190 0.00372 2.05228 R19 2.05024 0.00109 0.00224 0.00168 0.00392 2.05416 A1 2.04193 -0.00007 -0.00038 0.00022 -0.00035 2.04158 A2 2.16051 0.00044 0.00455 -0.00250 0.00210 2.16261 A3 2.08074 -0.00037 -0.00417 0.00233 -0.00179 2.07894 A4 2.04382 0.00026 -0.00022 0.00157 0.00109 2.04490 A5 2.15944 0.00014 0.00437 -0.00393 0.00041 2.15986 A6 2.07982 -0.00040 -0.00416 0.00203 -0.00215 2.07768 A7 2.03533 0.00081 0.00113 0.00473 0.00590 2.04123 A8 2.13148 0.00027 0.00009 0.00184 0.00184 2.13333 A9 2.11629 -0.00107 -0.00122 -0.00651 -0.00770 2.10859 A10 2.13245 0.00033 0.00015 0.00218 0.00222 2.13467 A11 2.03455 0.00071 0.00110 0.00409 0.00523 2.03978 A12 2.11615 -0.00104 -0.00125 -0.00622 -0.00742 2.10873 A13 2.10524 -0.00057 0.00007 -0.00243 -0.00241 2.10283 A14 2.11809 -0.00148 -0.00301 -0.00848 -0.01147 2.10663 A15 2.05986 0.00205 0.00294 0.01091 0.01387 2.07373 A16 2.10863 -0.00017 0.00035 -0.00058 -0.00028 2.10835 A17 2.11605 -0.00178 -0.00327 -0.00998 -0.01323 2.10282 A18 2.05850 0.00195 0.00292 0.01058 0.01352 2.07202 A19 2.11217 -0.01352 -0.07148 0.00622 -0.06526 2.04691 A20 1.83781 -0.00324 0.00154 -0.02607 -0.02453 1.81328 A21 2.16282 -0.00051 0.00024 -0.00410 -0.00386 2.15896 A22 2.13056 -0.00342 -0.00582 -0.01871 -0.02452 2.10604 A23 1.98974 0.00393 0.00559 0.02282 0.02841 2.01814 A24 1.60992 0.00095 0.00144 0.00316 0.00461 1.61452 A25 2.15813 -0.00085 -0.00090 -0.00537 -0.00628 2.15185 A26 2.13475 -0.00334 -0.00540 -0.01865 -0.02407 2.11068 A27 1.99009 0.00419 0.00629 0.02387 0.03015 2.02024 D1 0.08299 -0.00067 -0.00095 -0.04109 -0.04205 0.04095 D2 -3.04318 -0.00008 0.00028 -0.01566 -0.01535 -3.05853 D3 -3.05457 -0.00095 -0.00096 -0.05622 -0.05721 -3.11178 D4 0.10244 -0.00036 0.00027 -0.03079 -0.03051 0.07194 D5 3.09485 0.00029 0.00066 0.01939 0.02004 3.11489 D6 -0.06050 0.00036 0.00060 0.02438 0.02499 -0.03551 D7 -0.05058 0.00055 0.00069 0.03379 0.03445 -0.01613 D8 3.07725 0.00063 0.00063 0.03877 0.03940 3.11665 D9 0.02921 0.00044 0.00177 0.01276 0.01454 0.04374 D10 -3.13591 0.00013 0.00083 0.00473 0.00556 -3.13034 D11 -3.10827 0.00016 0.00175 -0.00268 -0.00093 -3.10920 D12 0.00980 -0.00015 0.00082 -0.01072 -0.00990 -0.00010 D13 -0.05817 0.00061 0.00089 0.03370 0.03460 -0.02357 D14 3.09211 0.00055 0.00128 0.02834 0.02961 3.12172 D15 3.06874 0.00006 -0.00023 0.00943 0.00923 3.07797 D16 -0.06416 0.00000 0.00016 0.00407 0.00424 -0.05993 D17 0.00041 -0.00176 -0.00210 -0.06041 -0.06248 -0.06207 D18 3.12877 -0.00162 -0.00095 -0.05888 -0.05984 3.06893 D19 -3.12546 -0.00117 -0.00086 -0.03448 -0.03534 3.12238 D20 0.00290 -0.00102 0.00029 -0.03296 -0.03269 -0.02980 D21 0.00743 0.00009 -0.00002 0.00267 0.00262 0.01005 D22 -3.13125 -0.00004 -0.00005 -0.00315 -0.00317 -3.13443 D23 3.13463 0.00018 -0.00007 0.00797 0.00787 -3.14069 D24 -0.00405 0.00006 -0.00009 0.00216 0.00207 -0.00198 D25 0.00494 -0.00018 -0.00033 -0.00700 -0.00731 -0.00237 D26 -3.13582 -0.00010 0.00017 -0.00556 -0.00540 -3.14122 D27 3.13745 -0.00011 -0.00073 -0.00134 -0.00207 3.13538 D28 -0.00332 -0.00003 -0.00023 0.00010 -0.00015 -0.00347 D29 0.02262 -0.00018 -0.00006 -0.01241 -0.01249 0.01013 D30 -3.12179 -0.00007 -0.00005 -0.00682 -0.00684 -3.12863 D31 -3.11977 -0.00026 -0.00054 -0.01381 -0.01438 -3.13416 D32 0.01900 -0.00015 -0.00052 -0.00822 -0.00873 0.01027 D33 -1.29964 -0.00209 -0.00225 -0.03978 -0.04203 -1.34166 D34 -1.84517 -0.00160 -0.00784 -0.13977 -0.14760 -1.99277 D35 1.34455 -0.00357 -0.00345 -0.39987 -0.40330 0.94126 D36 -1.78476 -0.00365 -0.00442 -0.40102 -0.40547 -2.19023 Item Value Threshold Converged? Maximum Force 0.039366 0.000450 NO RMS Force 0.006494 0.000300 NO Maximum Displacement 1.380020 0.001800 NO RMS Displacement 0.413208 0.001200 NO Predicted change in Energy=-6.027705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686259 -0.424580 0.675836 2 6 0 -1.241738 0.965049 0.726072 3 1 0 -1.066221 -2.434546 -0.082974 4 6 0 -1.481725 -1.431888 -0.024560 5 6 0 -2.553768 1.182098 0.117319 6 6 0 -3.238901 0.191444 -0.493338 7 6 0 -2.684651 -1.148306 -0.570569 8 1 0 -2.960801 2.188083 0.173256 9 1 0 -4.211841 0.381967 -0.937319 10 1 0 -3.254951 -1.920695 -1.079166 11 16 0 1.994150 -0.837850 -0.272577 12 8 0 3.172676 -0.979212 0.575990 13 8 0 1.679822 0.499740 -0.762937 14 6 0 -0.580804 2.019672 1.254773 15 1 0 0.387605 1.942157 1.739511 16 1 0 -1.002857 3.019931 1.204913 17 6 0 0.499945 -0.785592 1.225506 18 1 0 1.130673 -0.100994 1.784921 19 1 0 0.862132 -1.807800 1.151269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497381 0.000000 3 H 2.181772 3.498944 0.000000 4 C 1.462187 2.523162 1.086913 0.000000 5 C 2.526053 1.462571 3.915741 2.828838 0.000000 6 C 2.874445 2.464566 3.432894 2.437750 1.350445 7 C 2.463914 2.868718 2.124024 1.351138 2.433331 8 H 3.500305 2.180962 5.002378 3.915480 1.086651 9 H 3.960115 3.453747 4.307850 3.402459 2.121715 10 H 3.452039 3.954672 2.459061 2.120249 3.398611 11 S 2.873129 3.836498 3.457059 3.534983 4.991570 12 O 3.899867 4.825943 4.529953 4.714766 6.137899 13 O 2.919378 3.311974 4.075921 3.777799 4.377642 14 C 2.514091 1.352253 4.676030 3.789672 2.426504 15 H 2.808208 2.153267 4.958890 4.241523 3.443962 16 H 3.499259 2.123415 5.604818 4.643233 2.639283 17 C 1.356298 2.519451 2.623746 2.430510 3.798031 18 H 2.153141 2.808192 3.709560 3.445304 4.242915 19 H 2.129988 3.506530 2.373755 2.649066 4.655848 6 7 8 9 10 6 C 0.000000 7 C 1.451926 0.000000 8 H 2.123265 3.429435 0.000000 9 H 1.086292 2.192841 2.461815 0.000000 10 H 2.191936 1.086507 4.305478 2.497601 0.000000 11 S 5.337884 4.698549 5.822936 6.359572 5.419982 12 O 6.604712 5.970884 6.914730 7.659895 6.703754 13 O 4.935744 4.669227 5.026165 5.895419 5.505496 14 C 3.669303 4.218308 2.619623 4.546622 5.303284 15 H 4.604580 4.932159 3.704789 5.545676 6.011221 16 H 3.985509 4.832697 2.364282 4.673926 5.890563 17 C 4.229420 3.674111 4.682599 5.314313 4.549639 18 H 4.936513 4.604551 4.957570 6.015504 5.545088 19 H 4.849761 3.997415 5.615907 5.907832 4.683797 11 12 13 14 15 11 S 0.000000 12 O 1.459100 0.000000 13 O 1.458905 2.491714 0.000000 14 C 4.138673 4.852078 3.389952 0.000000 15 H 3.789185 4.200571 3.164275 1.085724 0.000000 16 H 5.103676 5.815820 4.173794 1.086800 1.838689 17 C 2.116514 2.757327 2.645391 3.006390 2.778027 18 H 2.349861 2.530327 2.674701 2.776226 2.174553 19 H 2.061457 2.521134 3.107658 4.091738 3.825361 16 17 18 19 16 H 0.000000 17 C 4.091558 0.000000 18 H 3.824727 1.086019 0.000000 19 H 5.175718 1.087015 1.840331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.478565 -0.185736 0.614293 2 6 0 -1.288073 1.022472 0.257813 3 1 0 -0.490350 -2.367407 0.596879 4 6 0 -1.088160 -1.490603 0.361893 5 6 0 -2.636029 0.793629 -0.261572 6 6 0 -3.137732 -0.446595 -0.445527 7 6 0 -2.339841 -1.618059 -0.130677 8 1 0 -3.226245 1.674104 -0.500780 9 1 0 -4.142740 -0.586412 -0.833392 10 1 0 -2.767469 -2.602207 -0.301216 11 16 0 2.199899 -0.435942 -0.394715 12 8 0 3.410002 -0.078167 0.337828 13 8 0 1.619766 0.581160 -1.264976 14 6 0 -0.824962 2.289884 0.346030 15 1 0 0.155247 2.547324 0.735530 16 1 0 -1.432173 3.126530 0.010689 17 6 0 0.771661 -0.131492 1.137302 18 1 0 1.276997 0.798989 1.378712 19 1 0 1.320412 -1.040803 1.368874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9840967 0.6253029 0.5420125 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.6332586851 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983073 0.173052 -0.038745 -0.046038 Ang= 21.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.164268200 A.U. after 17 cycles NFock= 17 Conv=0.90D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038369300 0.002641311 -0.003498657 2 6 -0.001342395 -0.013957390 -0.007151768 3 1 -0.000774907 -0.000481977 0.000330568 4 6 0.014112618 0.006218835 0.008657541 5 6 0.004526060 0.001867972 0.002539400 6 6 -0.000971955 -0.007737449 -0.001597107 7 6 -0.007967784 0.008866009 -0.003243686 8 1 -0.000173458 0.000070353 -0.000535366 9 1 0.000225081 0.000242919 0.000142980 10 1 0.000302420 -0.000255927 0.000173368 11 16 0.013834675 -0.003607006 -0.043382770 12 8 0.019298972 -0.003631551 0.014573937 13 8 0.004235674 0.029111604 -0.018213151 14 6 0.006560535 0.003452772 0.003107631 15 1 -0.000559615 -0.000884585 -0.001584879 16 1 -0.000738885 -0.000843332 0.000299474 17 6 0.013105970 -0.012362079 0.014906865 18 1 -0.005943942 -0.003427937 0.007201715 19 1 -0.019359763 -0.005282541 0.027273905 ------------------------------------------------------------------- Cartesian Forces: Max 0.043382770 RMS 0.011879145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.196756903 RMS 0.041375002 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.08D-02 DEPred=-6.03D-03 R=-5.11D+00 Trust test=-5.11D+00 RLast= 6.34D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54216. Iteration 1 RMS(Cart)= 0.18090397 RMS(Int)= 0.01121958 Iteration 2 RMS(Cart)= 0.04658177 RMS(Int)= 0.00044753 Iteration 3 RMS(Cart)= 0.00076077 RMS(Int)= 0.00001078 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82964 -0.00356 -0.00042 0.00000 -0.00041 2.82923 R2 2.76313 -0.01078 0.00521 0.00000 0.00521 2.76834 R3 2.56303 0.01495 -0.00576 0.00000 -0.00576 2.55727 R4 2.76386 0.00038 0.00482 0.00000 0.00483 2.76869 R5 2.55539 0.02157 -0.00372 0.00000 -0.00372 2.55167 R6 2.05397 0.00013 0.00114 0.00000 0.00114 2.05511 R7 2.55328 0.00453 -0.00286 0.00000 -0.00286 2.55042 R8 2.55197 0.00076 -0.00248 0.00000 -0.00248 2.54949 R9 2.05347 0.00010 0.00149 0.00000 0.00149 2.05497 R10 2.74374 -0.01081 0.00419 0.00000 0.00418 2.74792 R11 2.05279 -0.00022 0.00082 0.00000 0.00082 2.05362 R12 2.05320 -0.00006 0.00085 0.00000 0.00085 2.05405 R13 2.75730 0.02442 -0.02425 0.00000 -0.02425 2.73305 R14 2.75693 0.00409 -0.02435 0.00000 -0.02435 2.73258 R15 5.97961 0.04248 0.06543 0.00000 0.06543 6.04504 R16 2.05172 0.00963 -0.00151 0.00000 -0.00151 2.05021 R17 2.05375 -0.00050 -0.00193 0.00000 -0.00193 2.05182 R18 2.05228 -0.00190 -0.00201 0.00000 -0.00201 2.05026 R19 2.05416 -0.00335 -0.00213 0.00000 -0.00213 2.05203 A1 2.04158 0.00390 0.00019 0.00000 0.00023 2.04181 A2 2.16261 0.00890 -0.00114 0.00000 -0.00115 2.16146 A3 2.07894 -0.01254 0.00097 0.00000 0.00096 2.07990 A4 2.04490 -0.00832 -0.00059 0.00000 -0.00052 2.04438 A5 2.15986 0.04699 -0.00022 0.00000 -0.00022 2.15964 A6 2.07768 -0.03760 0.00116 0.00000 0.00117 2.07885 A7 2.04123 -0.00040 -0.00320 0.00000 -0.00321 2.03802 A8 2.13333 0.00221 -0.00100 0.00000 -0.00098 2.13235 A9 2.10859 -0.00186 0.00417 0.00000 0.00416 2.11275 A10 2.13467 0.00630 -0.00120 0.00000 -0.00117 2.13350 A11 2.03978 -0.00277 -0.00284 0.00000 -0.00285 2.03693 A12 2.10873 -0.00355 0.00402 0.00000 0.00401 2.11274 A13 2.10283 -0.00254 0.00131 0.00000 0.00132 2.10415 A14 2.10663 0.00097 0.00622 0.00000 0.00621 2.11284 A15 2.07373 0.00158 -0.00752 0.00000 -0.00753 2.06620 A16 2.10835 -0.00211 0.00015 0.00000 0.00017 2.10851 A17 2.10282 0.00063 0.00718 0.00000 0.00717 2.10999 A18 2.07202 0.00151 -0.00733 0.00000 -0.00733 2.06469 A19 2.04691 0.00371 0.03538 0.00000 0.03538 2.08229 A20 1.81328 0.11014 0.01330 0.00000 0.01330 1.82658 A21 2.15896 0.05990 0.00209 0.00000 0.00209 2.16105 A22 2.10604 -0.02966 0.01330 0.00000 0.01330 2.11934 A23 2.01814 -0.03015 -0.01540 0.00000 -0.01540 2.00274 A24 1.61452 0.01996 -0.00250 0.00000 -0.00250 1.61202 A25 2.15185 0.00134 0.00341 0.00000 0.00341 2.15526 A26 2.11068 -0.00446 0.01305 0.00000 0.01305 2.12373 A27 2.02024 0.00213 -0.01634 0.00000 -0.01634 2.00390 D1 0.04095 0.01905 0.02280 0.00000 0.02280 0.06375 D2 -3.05853 -0.00991 0.00832 0.00000 0.00832 -3.05021 D3 -3.11178 0.04727 0.03102 0.00000 0.03102 -3.08075 D4 0.07194 0.01832 0.01654 0.00000 0.01654 0.08847 D5 3.11489 0.00253 -0.01086 0.00000 -0.01086 3.10402 D6 -0.03551 -0.00493 -0.01355 0.00000 -0.01355 -0.04907 D7 -0.01613 -0.02442 -0.01868 0.00000 -0.01867 -0.03480 D8 3.11665 -0.03188 -0.02136 0.00000 -0.02136 3.09529 D9 0.04374 -0.00605 -0.00788 0.00000 -0.00788 0.03586 D10 -3.13034 -0.04402 -0.00302 0.00000 -0.00302 -3.13336 D11 -3.10920 0.02284 0.00050 0.00000 0.00051 -3.10870 D12 -0.00010 -0.01513 0.00537 0.00000 0.00537 0.00527 D13 -0.02357 -0.02161 -0.01876 0.00000 -0.01876 -0.04233 D14 3.12172 -0.01411 -0.01605 0.00000 -0.01605 3.10567 D15 3.07797 0.00802 -0.00500 0.00000 -0.00501 3.07296 D16 -0.05993 0.01553 -0.00230 0.00000 -0.00230 -0.06222 D17 -0.06207 0.09491 0.03388 0.00000 0.03387 -0.02820 D18 3.06893 0.10509 0.03244 0.00000 0.03244 3.10138 D19 3.12238 0.06473 0.01916 0.00000 0.01916 3.14154 D20 -0.02980 0.07491 0.01773 0.00000 0.01773 -0.01207 D21 0.01005 -0.00858 -0.00142 0.00000 -0.00142 0.00863 D22 -3.13443 0.00163 0.00172 0.00000 0.00171 -3.13271 D23 -3.14069 -0.01631 -0.00427 0.00000 -0.00426 3.13824 D24 -0.00198 -0.00610 -0.00112 0.00000 -0.00113 -0.00310 D25 -0.00237 0.00893 0.00396 0.00000 0.00396 0.00159 D26 -3.14122 0.00732 0.00293 0.00000 0.00293 -3.13829 D27 3.13538 0.00114 0.00112 0.00000 0.00112 3.13650 D28 -0.00347 -0.00047 0.00008 0.00000 0.00009 -0.00338 D29 0.01013 0.00690 0.00677 0.00000 0.00678 0.01690 D30 -3.12863 -0.00313 0.00371 0.00000 0.00370 -3.12493 D31 -3.13416 0.00847 0.00780 0.00000 0.00781 -3.12635 D32 0.01027 -0.00155 0.00473 0.00000 0.00473 0.01500 D33 -1.34166 0.00082 0.02279 0.00000 0.02279 -1.31888 D34 -1.99277 -0.04836 0.08002 0.00000 0.08002 -1.91275 D35 0.94126 0.19676 0.21865 0.00000 0.21864 1.15990 D36 -2.19023 0.18707 0.21983 0.00000 0.21983 -1.97040 Item Value Threshold Converged? Maximum Force 0.196757 0.000450 NO RMS Force 0.041375 0.000300 NO Maximum Displacement 0.749190 0.001800 NO RMS Displacement 0.223195 0.001200 NO Predicted change in Energy=-3.861046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763003 -0.500307 0.789137 2 6 0 -1.237421 0.918817 0.738984 3 1 0 -1.202576 -2.520039 0.088162 4 6 0 -1.569675 -1.496389 0.079795 5 6 0 -2.508120 1.174839 0.056074 6 6 0 -3.209476 0.194826 -0.550422 7 6 0 -2.721391 -1.174944 -0.546071 8 1 0 -2.863265 2.202650 0.053678 9 1 0 -4.148754 0.406974 -1.054132 10 1 0 -3.307899 -1.932577 -1.059371 11 16 0 2.184120 -0.504445 -0.653358 12 8 0 3.257900 -0.876728 0.241123 13 8 0 1.903845 0.896194 -0.878377 14 6 0 -0.548250 1.958660 1.255748 15 1 0 0.398524 1.856900 1.775676 16 1 0 -0.910191 2.978385 1.165914 17 6 0 0.353490 -0.899092 1.441594 18 1 0 0.985175 -0.227073 2.012985 19 1 0 0.669453 -1.937972 1.448786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497164 0.000000 3 H 2.182638 3.500073 0.000000 4 C 1.464945 2.525499 1.087516 0.000000 5 C 2.527633 1.465125 3.918877 2.831378 0.000000 6 C 2.874518 2.464900 3.435975 2.438509 1.349134 7 C 2.464386 2.870082 2.125636 1.349624 2.435066 8 H 3.501139 2.182027 5.006282 3.918794 1.087441 9 H 3.960317 3.457328 4.307227 3.400034 2.124583 10 H 3.456135 3.956186 2.468669 2.123531 3.397043 11 S 3.281211 3.958691 4.010260 3.951258 5.033926 12 O 4.075497 4.866185 4.756019 4.869855 6.122921 13 O 3.441351 3.533259 4.717488 4.325261 4.518438 14 C 2.512043 1.350286 4.674413 3.789925 2.427897 15 H 2.806925 2.151986 4.956694 4.241976 3.445406 16 H 3.502131 2.128654 5.610677 4.651685 2.652904 17 C 1.353251 2.515840 2.623087 2.431013 3.796008 18 H 2.151415 2.806434 3.707949 3.446105 4.242402 19 H 2.133999 3.507311 2.386335 2.661358 4.661139 6 7 8 9 10 6 C 0.000000 7 C 1.454138 0.000000 8 H 2.125125 3.433361 0.000000 9 H 1.086727 2.190424 2.470663 0.000000 10 H 2.189648 1.086957 4.305424 2.486074 0.000000 11 S 5.439711 4.952284 5.770993 6.410663 5.689172 12 O 6.603160 6.038255 6.854660 7.627851 6.776121 13 O 5.171607 5.078666 5.029999 6.074881 5.932704 14 C 3.668171 4.217649 2.619885 4.550484 5.302561 15 H 4.603356 4.931172 3.704604 5.548679 6.011256 16 H 3.997589 4.843705 2.377674 4.693512 5.900715 17 C 4.226051 3.671757 4.679170 5.310806 4.552877 18 H 4.933978 4.602809 4.955091 6.013855 5.547846 19 H 4.857134 4.007429 5.618823 5.914262 4.702150 11 12 13 14 15 11 S 0.000000 12 O 1.446269 0.000000 13 O 1.446021 2.495996 0.000000 14 C 4.144565 4.853418 3.419955 0.000000 15 H 3.829427 4.243065 3.198897 1.084925 0.000000 16 H 5.001461 5.752401 4.053818 1.085777 1.828189 17 C 2.809943 3.142806 3.317969 3.002402 2.776532 18 H 2.936629 2.954120 3.235067 2.775289 2.177939 19 H 2.961119 3.047088 3.869355 4.087029 3.818548 16 17 18 19 16 H 0.000000 17 C 4.087507 0.000000 18 H 3.819018 1.084953 0.000000 19 H 5.171640 1.085889 1.828982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.655368 -0.328393 0.768568 2 6 0 -1.272943 0.978047 0.377015 3 1 0 -0.856324 -2.492109 0.563978 4 6 0 -1.327545 -1.545925 0.308286 5 6 0 -2.537748 0.924852 -0.360570 6 6 0 -3.110662 -0.241373 -0.723683 7 6 0 -2.482982 -1.509441 -0.388218 8 1 0 -2.997738 1.877773 -0.611326 9 1 0 -4.048009 -0.258324 -1.273291 10 1 0 -2.968310 -2.426360 -0.712550 11 16 0 2.326597 -0.348368 -0.600312 12 8 0 3.400112 -0.379244 0.368350 13 8 0 1.910257 0.920367 -1.155246 14 6 0 -0.715113 2.179574 0.638610 15 1 0 0.217591 2.307764 1.177768 16 1 0 -1.177839 3.103348 0.304787 17 6 0 0.472155 -0.437168 1.508938 18 1 0 1.009194 0.415722 1.910545 19 1 0 0.894182 -1.403953 1.766574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7452852 0.5781653 0.5219574 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.6752586235 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994520 0.099278 -0.020241 -0.025788 Ang= 12.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996802 -0.074846 0.019355 0.020236 Ang= -9.17 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.197380051 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011394867 0.000980646 -0.003382941 2 6 -0.003471415 -0.004590718 -0.003353389 3 1 -0.000854303 -0.000016828 -0.000032408 4 6 0.005726197 0.001630656 0.003862864 5 6 0.003477207 0.001715851 0.002159968 6 6 -0.001153583 -0.005002893 -0.001104060 7 6 -0.003851503 0.004878657 -0.002005655 8 1 -0.000203979 -0.000458675 -0.000647522 9 1 0.000414517 0.001012105 0.000309532 10 1 0.000856343 -0.000696826 0.000558180 11 16 -0.017781479 -0.022302128 -0.014588072 12 8 0.024091429 -0.005549113 0.017727298 13 8 -0.003699055 0.029796213 -0.004088393 14 6 0.004799436 0.003638813 0.002910562 15 1 0.000173173 -0.001775092 -0.001260815 16 1 -0.002323035 -0.000560618 -0.000509952 17 6 0.009582678 -0.002435539 0.002093209 18 1 -0.001496371 0.000659159 0.000568800 19 1 -0.002891391 -0.000923669 0.000782796 ------------------------------------------------------------------- Cartesian Forces: Max 0.029796213 RMS 0.007691008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030279330 RMS 0.005542780 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00834 0.01004 0.01402 0.01587 Eigenvalues --- 0.01721 0.01787 0.01991 0.02041 0.02061 Eigenvalues --- 0.02160 0.02196 0.02431 0.02793 0.02836 Eigenvalues --- 0.04794 0.07889 0.13108 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.19677 0.22008 0.22428 0.24422 0.24921 Eigenvalues --- 0.24996 0.28253 0.32687 0.34110 0.34135 Eigenvalues --- 0.34784 0.34834 0.34935 0.34988 0.35717 Eigenvalues --- 0.35940 0.35960 0.35966 0.36312 0.40672 Eigenvalues --- 0.52871 0.53267 0.55651 0.56468 0.71326 Eigenvalues --- 1.17820 RFO step: Lambda=-1.14818686D-02 EMin= 1.81366807D-03 Quartic linear search produced a step of -0.14550. Iteration 1 RMS(Cart)= 0.16645444 RMS(Int)= 0.04195193 Iteration 2 RMS(Cart)= 0.11319213 RMS(Int)= 0.02091156 Iteration 3 RMS(Cart)= 0.09098292 RMS(Int)= 0.00562667 Iteration 4 RMS(Cart)= 0.00716827 RMS(Int)= 0.00017824 Iteration 5 RMS(Cart)= 0.00002389 RMS(Int)= 0.00017811 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82923 -0.00142 -0.00005 -0.01052 -0.01063 2.81860 R2 2.76834 -0.00405 0.00064 -0.02193 -0.02131 2.74703 R3 2.55727 0.00674 -0.00071 0.02362 0.02291 2.58019 R4 2.76869 -0.00171 0.00059 -0.01580 -0.01524 2.75345 R5 2.55167 0.00526 -0.00046 0.01575 0.01529 2.56696 R6 2.05511 -0.00027 0.00014 -0.00293 -0.00279 2.05231 R7 2.55042 0.00270 -0.00035 0.01271 0.01239 2.56281 R8 2.54949 0.00137 -0.00030 0.00962 0.00934 2.55884 R9 2.05497 -0.00037 0.00018 -0.00406 -0.00388 2.05109 R10 2.74792 -0.00371 0.00052 -0.02015 -0.01958 2.72835 R11 2.05362 -0.00030 0.00010 -0.00235 -0.00225 2.05137 R12 2.05405 -0.00024 0.00010 -0.00210 -0.00200 2.05205 R13 2.73305 0.03028 -0.00298 0.08278 0.07980 2.81286 R14 2.73258 0.02869 -0.00299 0.08193 0.07894 2.81152 R15 6.04504 0.00143 0.00804 -0.11682 -0.10878 5.93626 R16 2.05021 0.00135 -0.00019 0.00493 0.00474 2.05495 R17 2.05182 0.00029 -0.00024 0.00358 0.00334 2.05516 R18 2.05026 -0.00016 -0.00025 0.00344 0.00319 2.05345 R19 2.05203 0.00005 -0.00026 0.00363 0.00337 2.05540 A1 2.04181 0.00037 0.00002 0.00012 -0.00006 2.04176 A2 2.16146 0.00153 -0.00014 0.00088 0.00084 2.16230 A3 2.07990 -0.00189 0.00012 -0.00102 -0.00080 2.07910 A4 2.04438 -0.00054 -0.00008 0.00043 0.00015 2.04453 A5 2.15964 0.00559 -0.00003 0.00962 0.00970 2.16933 A6 2.07885 -0.00501 0.00014 -0.01001 -0.00976 2.06908 A7 2.03802 0.00050 -0.00039 0.01159 0.01125 2.04927 A8 2.13235 0.00043 -0.00013 0.00443 0.00420 2.13655 A9 2.11275 -0.00094 0.00051 -0.01601 -0.01544 2.09731 A10 2.13350 0.00100 -0.00015 0.00666 0.00640 2.13990 A11 2.03693 0.00015 -0.00035 0.00929 0.00900 2.04593 A12 2.11274 -0.00115 0.00050 -0.01594 -0.01539 2.09735 A13 2.10415 -0.00108 0.00016 -0.00808 -0.00795 2.09620 A14 2.11284 -0.00058 0.00076 -0.01926 -0.01848 2.09436 A15 2.06620 0.00166 -0.00092 0.02733 0.02642 2.09263 A16 2.10851 -0.00020 0.00002 -0.00130 -0.00131 2.10720 A17 2.10999 -0.00114 0.00088 -0.02430 -0.02341 2.08658 A18 2.06469 0.00134 -0.00090 0.02560 0.02471 2.08940 A19 2.08229 -0.00632 0.00435 -0.01601 -0.01167 2.07062 A20 1.82658 0.00492 0.00163 -0.03253 -0.03090 1.79568 A21 2.16105 0.00830 0.00026 0.02890 0.02896 2.19001 A22 2.11934 -0.00645 0.00163 -0.06376 -0.06232 2.05702 A23 2.00274 -0.00184 -0.00189 0.03523 0.03313 2.03587 A24 1.61202 0.00566 -0.00031 0.02341 0.02310 1.63512 A25 2.15526 -0.00035 0.00042 -0.01196 -0.01213 2.14313 A26 2.12373 -0.00198 0.00160 -0.04389 -0.04287 2.08087 A27 2.00390 0.00227 -0.00201 0.05445 0.05186 2.05575 D1 0.06375 0.00064 0.00280 -0.04365 -0.04081 0.02293 D2 -3.05021 -0.00104 0.00102 -0.04560 -0.04457 -3.09478 D3 -3.08075 0.00162 0.00381 -0.04958 -0.04574 -3.12650 D4 0.08847 -0.00006 0.00203 -0.05153 -0.04950 0.03898 D5 3.10402 0.00030 -0.00134 0.02931 0.02798 3.13200 D6 -0.04907 -0.00004 -0.00166 0.03021 0.02857 -0.02050 D7 -0.03480 -0.00064 -0.00230 0.03495 0.03266 -0.00215 D8 3.09529 -0.00098 -0.00262 0.03585 0.03325 3.12854 D9 0.03586 0.00051 -0.00097 0.02879 0.02780 0.06366 D10 -3.13336 -0.00259 -0.00037 -0.03518 -0.03553 3.11430 D11 -3.10870 0.00152 0.00006 0.02274 0.02278 -3.08592 D12 0.00527 -0.00158 0.00066 -0.04123 -0.04055 -0.03529 D13 -0.04233 -0.00084 -0.00230 0.03210 0.02982 -0.01251 D14 3.10567 -0.00051 -0.00197 0.03030 0.02832 3.13400 D15 3.07296 0.00093 -0.00061 0.03427 0.03367 3.10663 D16 -0.06222 0.00126 -0.00028 0.03247 0.03217 -0.03005 D17 -0.02820 0.00416 0.00416 -0.03557 -0.03108 -0.05928 D18 3.10138 0.00578 0.00399 0.00415 0.00781 3.10918 D19 3.14154 0.00238 0.00235 -0.03772 -0.03504 3.10650 D20 -0.01207 0.00400 0.00218 0.00200 0.00385 -0.00822 D21 0.00863 -0.00046 -0.00018 -0.00236 -0.00252 0.00611 D22 -3.13271 0.00009 0.00021 -0.00084 -0.00065 -3.13336 D23 3.13824 -0.00080 -0.00053 -0.00124 -0.00174 3.13650 D24 -0.00310 -0.00025 -0.00014 0.00028 0.00013 -0.00297 D25 0.00159 0.00041 0.00049 -0.00423 -0.00374 -0.00215 D26 -3.13829 0.00034 0.00036 -0.00283 -0.00249 -3.14078 D27 3.13650 0.00007 0.00014 -0.00225 -0.00212 3.13439 D28 -0.00338 0.00000 0.00001 -0.00085 -0.00086 -0.00424 D29 0.01690 0.00027 0.00083 -0.01184 -0.01101 0.00590 D30 -3.12493 -0.00026 0.00046 -0.01333 -0.01289 -3.13782 D31 -3.12635 0.00033 0.00096 -0.01325 -0.01231 -3.13866 D32 0.01500 -0.00020 0.00058 -0.01474 -0.01419 0.00081 D33 -1.31888 -0.00431 0.00280 -0.12511 -0.12231 -1.44119 D34 -1.91275 -0.00786 0.00983 -0.54661 -0.53678 -2.44953 D35 1.15990 0.01045 0.02687 -0.00247 0.02505 1.18495 D36 -1.97040 0.00896 0.02701 -0.03917 -0.01282 -1.98322 Item Value Threshold Converged? Maximum Force 0.030279 0.000450 NO RMS Force 0.005543 0.000300 NO Maximum Displacement 1.639816 0.001800 NO RMS Displacement 0.349077 0.001200 NO Predicted change in Energy=-7.317870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879552 -0.587825 0.732236 2 6 0 -1.260158 0.853469 0.682179 3 1 0 -1.515893 -2.583125 0.132020 4 6 0 -1.790722 -1.532719 0.107662 5 6 0 -2.524549 1.185128 0.038478 6 6 0 -3.331369 0.247114 -0.511704 7 6 0 -2.950989 -1.145245 -0.477891 8 1 0 -2.806253 2.232871 0.007748 9 1 0 -4.264502 0.541867 -0.981571 10 1 0 -3.601116 -1.891815 -0.924149 11 16 0 2.828026 -0.386312 -0.294125 12 8 0 4.125654 -0.011763 0.331578 13 8 0 1.964502 0.692551 -0.845406 14 6 0 -0.495556 1.864385 1.170673 15 1 0 0.448422 1.744173 1.696947 16 1 0 -0.861188 2.881614 1.051027 17 6 0 0.263530 -1.053586 1.315914 18 1 0 0.960552 -0.407702 1.842966 19 1 0 0.453650 -2.124401 1.331346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491541 0.000000 3 H 2.178625 3.489735 0.000000 4 C 1.453667 2.511068 1.086037 0.000000 5 C 2.516083 1.457063 3.902033 2.816022 0.000000 6 C 2.873311 2.466362 3.423534 2.434135 1.354079 7 C 2.462920 2.863482 2.121082 1.356181 2.424691 8 H 3.491903 2.178994 4.987412 3.901404 1.085388 9 H 3.958689 3.448368 4.308191 3.407333 2.117007 10 H 3.442515 3.949298 2.437531 2.114500 3.399003 11 S 3.852293 4.382177 4.886432 4.775826 5.588390 12 O 5.054153 5.466124 6.203126 6.112851 6.763405 13 O 3.495277 3.571813 4.878377 4.467871 4.601680 14 C 2.520519 1.358379 4.679768 3.787844 2.420757 15 H 2.851736 2.177694 5.003302 4.275233 3.449870 16 H 3.484103 2.099666 5.580016 4.608721 2.582652 17 C 1.365376 2.521924 2.628201 2.430925 3.796981 18 H 2.156884 2.805269 3.713836 3.441868 4.235471 19 H 2.120714 3.496608 2.351151 2.623870 4.636179 6 7 8 9 10 6 C 0.000000 7 C 1.443779 0.000000 8 H 2.118680 3.415913 0.000000 9 H 1.085537 2.196669 2.442280 0.000000 10 H 2.194969 1.085900 4.302705 2.523130 0.000000 11 S 6.195702 5.831531 6.220639 7.185962 6.633048 12 O 7.509017 7.212412 7.293461 8.510321 8.050740 13 O 5.325037 5.260666 5.085328 6.232313 6.136876 14 C 3.672573 4.219572 2.612948 4.537197 5.304886 15 H 4.626678 4.963330 3.699341 5.552625 6.040638 16 H 3.935037 4.787531 2.300560 4.603087 5.847576 17 C 4.237371 3.682291 4.683552 5.322310 4.544887 18 H 4.939013 4.607656 4.952723 6.015054 5.537899 19 H 4.831903 3.977895 5.600419 5.892328 4.645695 11 12 13 14 15 11 S 0.000000 12 O 1.488499 0.000000 13 O 1.487794 2.559673 0.000000 14 C 4.272876 5.057627 3.389640 0.000000 15 H 3.763755 4.297625 3.141333 1.087433 0.000000 16 H 5.108725 5.810149 4.046354 1.087546 1.850963 17 C 3.100664 4.119504 3.257853 3.018586 2.829633 18 H 2.838146 3.529721 3.073404 2.781117 2.216791 19 H 3.361662 4.352745 3.867317 4.103319 3.885815 16 17 18 19 16 H 0.000000 17 C 4.101335 0.000000 18 H 3.842591 1.086641 0.000000 19 H 5.183393 1.087672 1.861655 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.930441 -0.498545 0.649679 2 6 0 -1.326209 0.918437 0.404269 3 1 0 -1.545093 -2.563564 0.326710 4 6 0 -1.830984 -1.529201 0.159865 5 6 0 -2.593424 1.146057 -0.277924 6 6 0 -3.389767 0.133439 -0.695025 7 6 0 -2.994726 -1.237276 -0.472362 8 1 0 -2.886156 2.176842 -0.450715 9 1 0 -4.325517 0.351649 -1.200145 10 1 0 -3.636505 -2.044446 -0.812619 11 16 0 2.775770 -0.399201 -0.396405 12 8 0 4.068775 0.070691 0.171898 13 8 0 1.901415 0.585456 -1.088853 14 6 0 -0.572795 1.994439 0.750362 15 1 0 0.371903 1.956924 1.287623 16 1 0 -0.949042 2.982014 0.493672 17 6 0 0.216947 -0.868462 1.290705 18 1 0 0.906606 -0.149553 1.724673 19 1 0 0.418357 -1.925155 1.451523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0014763 0.4623667 0.4243118 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 633.1204747965 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998598 -0.046887 0.006265 0.023754 Ang= -6.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.193627027 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007308576 -0.000440940 0.003089926 2 6 0.005088798 -0.000064099 0.000446751 3 1 0.000440905 -0.000668329 0.000096399 4 6 -0.002665665 -0.000314553 -0.000850623 5 6 -0.001817189 -0.000375861 -0.001609586 6 6 0.001318397 0.002545480 0.001185714 7 6 0.002268935 -0.002914295 0.001037683 8 1 0.000021974 0.001229811 0.000124327 9 1 -0.000595132 -0.000871215 -0.000433728 10 1 -0.000976952 0.000441611 -0.000599782 11 16 0.003602440 0.018723245 -0.003449436 12 8 -0.019521005 -0.004227003 -0.007258979 13 8 0.015194640 -0.012721345 0.007672080 14 6 -0.004313806 0.000731510 -0.000378988 15 1 -0.001931452 -0.001556430 -0.002963669 16 1 0.002971600 0.000418179 0.001827178 17 6 -0.006385869 0.000525056 -0.000498856 18 1 -0.002143938 -0.002164302 0.001354020 19 1 0.002134743 0.001703480 0.001209569 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521005 RMS 0.005162439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023719750 RMS 0.004923479 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.75D-03 DEPred=-7.32D-03 R=-5.13D-01 Trust test=-5.13D-01 RLast= 6.07D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70870. Iteration 1 RMS(Cart)= 0.14872140 RMS(Int)= 0.02278913 Iteration 2 RMS(Cart)= 0.10159592 RMS(Int)= 0.00669313 Iteration 3 RMS(Cart)= 0.00815636 RMS(Int)= 0.00003773 Iteration 4 RMS(Cart)= 0.00002605 RMS(Int)= 0.00003693 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81860 0.00148 0.00753 0.00000 0.00754 2.82615 R2 2.74703 0.00154 0.01510 0.00000 0.01511 2.76214 R3 2.58019 -0.00449 -0.01624 0.00000 -0.01624 2.56395 R4 2.75345 0.00107 0.01080 0.00000 0.01080 2.76425 R5 2.56696 -0.00287 -0.01084 0.00000 -0.01084 2.55613 R6 2.05231 0.00076 0.00198 0.00000 0.00198 2.05429 R7 2.56281 -0.00111 -0.00878 0.00000 -0.00879 2.55402 R8 2.55884 -0.00038 -0.00662 0.00000 -0.00663 2.55221 R9 2.05109 0.00118 0.00275 0.00000 0.00275 2.05384 R10 2.72835 0.00239 0.01387 0.00000 0.01386 2.74221 R11 2.05137 0.00046 0.00159 0.00000 0.00159 2.05296 R12 2.05205 0.00053 0.00142 0.00000 0.00142 2.05347 R13 2.81286 -0.02113 -0.05656 0.00000 -0.05656 2.75630 R14 2.81152 -0.02372 -0.05594 0.00000 -0.05594 2.75558 R15 5.93626 0.00152 0.07709 0.00000 0.07709 6.01335 R16 2.05495 -0.00523 -0.00336 0.00000 -0.00336 2.05159 R17 2.05516 -0.00081 -0.00237 0.00000 -0.00237 2.05279 R18 2.05345 -0.00200 -0.00226 0.00000 -0.00226 2.05119 R19 2.05540 -0.00129 -0.00239 0.00000 -0.00239 2.05301 A1 2.04176 -0.00008 0.00004 0.00000 0.00008 2.04184 A2 2.16230 -0.00055 -0.00059 0.00000 -0.00061 2.16169 A3 2.07910 0.00065 0.00057 0.00000 0.00055 2.07965 A4 2.04453 0.00096 -0.00011 0.00000 -0.00007 2.04446 A5 2.16933 -0.00408 -0.00687 0.00000 -0.00689 2.16244 A6 2.06908 0.00315 0.00692 0.00000 0.00690 2.07598 A7 2.04927 0.00007 -0.00797 0.00000 -0.00798 2.04129 A8 2.13655 -0.00067 -0.00298 0.00000 -0.00296 2.13360 A9 2.09731 0.00059 0.01095 0.00000 0.01093 2.10824 A10 2.13990 -0.00167 -0.00454 0.00000 -0.00451 2.13539 A11 2.04593 0.00045 -0.00638 0.00000 -0.00639 2.03954 A12 2.09735 0.00122 0.01091 0.00000 0.01090 2.10824 A13 2.09620 0.00109 0.00563 0.00000 0.00564 2.10184 A14 2.09436 0.00052 0.01310 0.00000 0.01309 2.10745 A15 2.09263 -0.00161 -0.01873 0.00000 -0.01873 2.07390 A16 2.10720 0.00036 0.00093 0.00000 0.00093 2.10814 A17 2.08658 0.00095 0.01659 0.00000 0.01658 2.10317 A18 2.08940 -0.00131 -0.01751 0.00000 -0.01752 2.07188 A19 2.07062 -0.00265 0.00827 0.00000 0.00827 2.07889 A20 1.79568 0.00104 0.02190 0.00000 0.02190 1.81757 A21 2.19001 -0.01125 -0.02052 0.00000 -0.02048 2.16953 A22 2.05702 0.00903 0.04417 0.00000 0.04421 2.10122 A23 2.03587 0.00227 -0.02348 0.00000 -0.02344 2.01243 A24 1.63512 -0.01305 -0.01637 0.00000 -0.01637 1.61875 A25 2.14313 -0.00090 0.00859 0.00000 0.00872 2.15185 A26 2.08087 0.00315 0.03038 0.00000 0.03050 2.11137 A27 2.05575 -0.00239 -0.03675 0.00000 -0.03663 2.01912 D1 0.02293 0.00148 0.02893 0.00000 0.02892 0.05185 D2 -3.09478 0.00049 0.03159 0.00000 0.03159 -3.06320 D3 -3.12650 0.00361 0.03242 0.00000 0.03241 -3.09408 D4 0.03898 0.00261 0.03508 0.00000 0.03508 0.07406 D5 3.13200 0.00009 -0.01983 0.00000 -0.01983 3.11217 D6 -0.02050 -0.00062 -0.02025 0.00000 -0.02025 -0.04075 D7 -0.00215 -0.00193 -0.02314 0.00000 -0.02315 -0.02529 D8 3.12854 -0.00263 -0.02356 0.00000 -0.02357 3.10497 D9 0.06366 0.00104 -0.01970 0.00000 -0.01970 0.04396 D10 3.11430 -0.00092 0.02518 0.00000 0.02518 3.13947 D11 -3.08592 0.00320 -0.01614 0.00000 -0.01614 -3.10206 D12 -0.03529 0.00124 0.02874 0.00000 0.02874 -0.00655 D13 -0.01251 -0.00138 -0.02113 0.00000 -0.02114 -0.03365 D14 3.13400 -0.00069 -0.02007 0.00000 -0.02007 3.11392 D15 3.10663 -0.00054 -0.02386 0.00000 -0.02386 3.08277 D16 -0.03005 0.00014 -0.02280 0.00000 -0.02280 -0.05285 D17 -0.05928 0.00761 0.02202 0.00000 0.02196 -0.03732 D18 3.10918 0.00536 -0.00553 0.00000 -0.00547 3.10372 D19 3.10650 0.00663 0.02483 0.00000 0.02477 3.13127 D20 -0.00822 0.00439 -0.00273 0.00000 -0.00266 -0.01088 D21 0.00611 -0.00043 0.00179 0.00000 0.00178 0.00790 D22 -3.13336 0.00018 0.00046 0.00000 0.00047 -3.13290 D23 3.13650 -0.00116 0.00123 0.00000 0.00123 3.13773 D24 -0.00297 -0.00054 -0.00009 0.00000 -0.00009 -0.00306 D25 -0.00215 0.00034 0.00265 0.00000 0.00265 0.00050 D26 -3.14078 0.00050 0.00176 0.00000 0.00177 -3.13901 D27 3.13439 -0.00037 0.00150 0.00000 0.00150 3.13589 D28 -0.00424 -0.00021 0.00061 0.00000 0.00061 -0.00363 D29 0.00590 0.00061 0.00780 0.00000 0.00780 0.01370 D30 -3.13782 0.00000 0.00913 0.00000 0.00914 -3.12868 D31 -3.13866 0.00045 0.00872 0.00000 0.00872 -3.12993 D32 0.00081 -0.00016 0.01005 0.00000 0.01006 0.01087 D33 -1.44119 0.00503 0.08668 0.00000 0.08668 -1.35451 D34 -2.44953 0.00898 0.38041 0.00000 0.38041 -2.06911 D35 1.18495 0.00718 -0.01775 0.00000 -0.01789 1.16706 D36 -1.98322 0.00950 0.00908 0.00000 0.00922 -1.97400 Item Value Threshold Converged? Maximum Force 0.023720 0.000450 NO RMS Force 0.004923 0.000300 NO Maximum Displacement 1.206685 0.001800 NO RMS Displacement 0.245964 0.001200 NO Predicted change in Energy=-1.046392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797328 -0.523287 0.767063 2 6 0 -1.247974 0.902050 0.722901 3 1 0 -1.291564 -2.536794 0.088568 4 6 0 -1.634304 -1.505187 0.080188 5 6 0 -2.519310 1.179506 0.054734 6 6 0 -3.250741 0.211010 -0.537776 7 6 0 -2.790959 -1.165320 -0.530775 8 1 0 -2.855396 2.213060 0.048477 9 1 0 -4.190649 0.446774 -1.028907 10 1 0 -3.395452 -1.920147 -1.026385 11 16 0 2.376148 -0.491811 -0.542333 12 8 0 3.553879 -0.650313 0.303394 13 8 0 1.916180 0.851719 -0.873501 14 6 0 -0.538132 1.933872 1.233893 15 1 0 0.408903 1.826980 1.753841 16 1 0 -0.903489 2.952497 1.139296 17 6 0 0.329944 -0.940471 1.396408 18 1 0 0.980488 -0.275905 1.956172 19 1 0 0.612242 -1.989553 1.400671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495532 0.000000 3 H 2.181476 3.497131 0.000000 4 C 1.461662 2.521334 1.087085 0.000000 5 C 2.524309 1.462780 3.913999 2.826917 0.000000 6 C 2.874201 2.465344 3.432362 2.437228 1.350572 7 C 2.463971 2.868192 2.124315 1.351531 2.432040 8 H 3.498514 2.181147 5.000829 3.913749 1.086843 9 H 3.959944 3.454771 4.307566 3.402226 2.122392 10 H 3.452235 3.954297 2.459618 2.120928 3.397689 11 S 3.433141 4.083861 4.246422 4.183083 5.207235 12 O 4.377685 5.063952 5.204160 5.262877 6.347731 13 O 3.456185 3.544418 4.764160 4.366974 4.543416 14 C 2.514506 1.352644 4.676140 3.789427 2.425809 15 H 2.820014 2.159531 4.970639 4.251959 3.446827 16 H 3.497270 2.120469 5.602405 4.639693 2.632613 17 C 1.356783 2.517602 2.624497 2.430969 3.796398 18 H 2.153092 2.806167 3.709688 3.444937 4.240550 19 H 2.130324 3.504445 2.376039 2.650519 4.654148 6 7 8 9 10 6 C 0.000000 7 C 1.451114 0.000000 8 H 2.123251 3.428285 0.000000 9 H 1.086380 2.192286 2.462402 0.000000 10 H 2.191235 1.086649 4.304694 2.496930 0.000000 11 S 5.670613 5.210829 5.918989 6.651354 5.965385 12 O 6.910303 6.420128 7.024435 7.934503 7.188463 13 O 5.217306 5.132549 5.046902 6.122213 5.993334 14 C 3.669511 4.218326 2.617798 4.546713 5.303452 15 H 4.610408 4.940895 3.703103 5.550183 6.020277 16 H 3.979688 4.827846 2.355121 4.667459 5.885806 17 C 4.229454 3.674864 4.680605 5.314354 4.550634 18 H 4.935601 4.604321 4.954619 6.014451 5.545090 19 H 4.850019 3.998952 5.613812 5.908155 4.685833 11 12 13 14 15 11 S 0.000000 12 O 1.458571 0.000000 13 O 1.458190 2.514606 0.000000 14 C 4.187117 4.928326 3.411131 0.000000 15 H 3.810415 4.258127 3.182128 1.085655 0.000000 16 H 5.044517 5.791986 4.051561 1.086292 1.834891 17 C 2.854288 3.416523 3.298572 3.006961 2.791554 18 H 2.870019 3.081266 3.186551 2.776870 2.188555 19 H 3.021566 3.413328 3.865868 4.091997 3.838229 16 17 18 19 16 H 0.000000 17 C 4.091779 0.000000 18 H 3.826125 1.085444 0.000000 19 H 5.175868 1.086409 1.838689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.731917 -0.379858 0.731149 2 6 0 -1.292164 0.963031 0.385624 3 1 0 -1.051483 -2.524254 0.489734 4 6 0 -1.474005 -1.548727 0.262632 5 6 0 -2.566581 0.989825 -0.331918 6 6 0 -3.206576 -0.137610 -0.710521 7 6 0 -2.640271 -1.439792 -0.411603 8 1 0 -2.982670 1.968237 -0.557324 9 1 0 -4.151233 -0.087349 -1.244673 10 1 0 -3.172652 -2.328386 -0.739899 11 16 0 2.456921 -0.365216 -0.540681 12 8 0 3.624841 -0.246510 0.324941 13 8 0 1.900042 0.837051 -1.149579 14 6 0 -0.676897 2.133329 0.671098 15 1 0 0.264106 2.215260 1.206306 16 1 0 -1.119068 3.076295 0.362344 17 6 0 0.410743 -0.562669 1.439504 18 1 0 0.994726 0.255169 1.849741 19 1 0 0.774487 -1.561009 1.665980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8223248 0.5386222 0.4890951 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.2932202833 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012683 0.001352 0.006588 Ang= -1.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.033229 -0.004611 -0.016951 Ang= 4.31 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198887029 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007150975 0.000980061 -0.002278599 2 6 -0.001372133 -0.004014852 -0.002523348 3 1 -0.000478729 -0.000150717 0.000043880 4 6 0.004309841 0.001309742 0.002989502 5 6 0.002315774 0.001218253 0.001226928 6 6 -0.000628260 -0.003315630 -0.000487961 7 6 -0.002498058 0.003314099 -0.001308113 8 1 -0.000165767 0.000016414 -0.000417942 9 1 0.000183517 0.000431723 0.000089818 10 1 0.000328959 -0.000355269 0.000202224 11 16 -0.009299185 -0.013251249 -0.007874214 12 8 0.010984900 0.000338300 0.009275517 13 8 -0.002387321 0.014973324 -0.002488836 14 6 0.002577444 0.002833093 0.001972907 15 1 -0.000471635 -0.001718308 -0.001734546 16 1 -0.000769986 -0.000310607 0.000095683 17 6 0.008268878 -0.001793994 0.000404686 18 1 -0.001860448 -0.000246602 0.001387873 19 1 -0.001886814 -0.000257779 0.001424539 ------------------------------------------------------------------- Cartesian Forces: Max 0.014973324 RMS 0.004242741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014211106 RMS 0.002914421 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.00903 0.01212 0.01383 0.01589 Eigenvalues --- 0.01701 0.01782 0.01987 0.02045 0.02058 Eigenvalues --- 0.02172 0.02227 0.02428 0.02724 0.02854 Eigenvalues --- 0.06244 0.09165 0.10578 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16243 Eigenvalues --- 0.20112 0.22007 0.22489 0.24408 0.24994 Eigenvalues --- 0.25379 0.29157 0.32881 0.33891 0.34191 Eigenvalues --- 0.34776 0.34823 0.34902 0.34948 0.34993 Eigenvalues --- 0.35792 0.35951 0.35962 0.36254 0.38512 Eigenvalues --- 0.50174 0.53140 0.55374 0.56806 0.65191 Eigenvalues --- 1.17806 RFO step: Lambda=-7.73805806D-03 EMin= 6.14528586D-03 Quartic linear search produced a step of -0.00046. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.07331413 RMS(Int)= 0.00518276 Iteration 2 RMS(Cart)= 0.01173898 RMS(Int)= 0.00013568 Iteration 3 RMS(Cart)= 0.00013956 RMS(Int)= 0.00010975 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82615 -0.00073 0.00000 -0.00673 -0.00673 2.81941 R2 2.76214 -0.00329 0.00000 -0.01526 -0.01525 2.74689 R3 2.56395 0.00596 0.00000 0.01679 0.01679 2.58073 R4 2.76425 -0.00139 0.00000 -0.01022 -0.01022 2.75404 R5 2.55613 0.00223 0.00000 0.00964 0.00963 2.56576 R6 2.05429 -0.00001 0.00000 -0.00158 -0.00158 2.05271 R7 2.55402 0.00237 0.00000 0.00867 0.00867 2.56270 R8 2.55221 0.00103 0.00000 0.00612 0.00612 2.55833 R9 2.05384 0.00007 0.00000 -0.00210 -0.00210 2.05174 R10 2.74221 -0.00213 0.00000 -0.01276 -0.01275 2.72945 R11 2.05296 -0.00011 0.00000 -0.00137 -0.00136 2.05160 R12 2.05347 -0.00003 0.00000 -0.00114 -0.00114 2.05233 R13 2.75630 0.01421 -0.00001 0.05028 0.05027 2.80657 R14 2.75558 0.01275 -0.00001 0.04944 0.04943 2.80501 R15 6.01335 -0.00006 0.00001 -0.06465 -0.06464 5.94872 R16 2.05159 -0.00241 0.00000 -0.00061 -0.00061 2.05098 R17 2.05279 -0.00004 0.00000 0.00186 0.00186 2.05465 R18 2.05119 -0.00055 0.00000 0.00131 0.00131 2.05250 R19 2.05301 -0.00024 0.00000 0.00175 0.00175 2.05476 A1 2.04184 -0.00021 0.00000 -0.00082 -0.00084 2.04100 A2 2.16169 0.00086 0.00000 0.00127 0.00126 2.16295 A3 2.07965 -0.00065 0.00000 -0.00042 -0.00042 2.07923 A4 2.04446 0.00090 0.00000 0.00184 0.00183 2.04629 A5 2.16244 -0.00035 0.00000 0.00193 0.00193 2.16437 A6 2.07598 -0.00052 0.00000 -0.00364 -0.00364 2.07234 A7 2.04129 0.00042 0.00000 0.00724 0.00724 2.04853 A8 2.13360 0.00000 0.00000 0.00213 0.00212 2.13572 A9 2.10824 -0.00042 0.00000 -0.00940 -0.00940 2.09884 A10 2.13539 -0.00037 0.00000 0.00237 0.00236 2.13775 A11 2.03954 0.00054 0.00000 0.00635 0.00635 2.04589 A12 2.10824 -0.00017 0.00000 -0.00873 -0.00873 2.09951 A13 2.10184 -0.00057 0.00000 -0.00503 -0.00503 2.09681 A14 2.10745 -0.00018 0.00000 -0.01096 -0.01096 2.09649 A15 2.07390 0.00076 0.00000 0.01598 0.01598 2.08987 A16 2.10814 0.00024 0.00000 -0.00005 -0.00005 2.10808 A17 2.10317 -0.00065 0.00000 -0.01446 -0.01446 2.08871 A18 2.07188 0.00042 0.00000 0.01451 0.01450 2.08638 A19 2.07889 -0.00522 0.00000 -0.01343 -0.01343 2.06546 A20 1.81757 -0.00122 0.00000 -0.02751 -0.02750 1.79007 A21 2.16953 -0.00325 0.00000 0.00102 0.00102 2.17054 A22 2.10122 0.00093 0.00001 -0.02840 -0.02839 2.07283 A23 2.01243 0.00232 0.00000 0.02738 0.02737 2.03980 A24 1.61875 -0.00586 0.00000 0.00076 0.00076 1.61951 A25 2.15185 -0.00034 0.00000 -0.00780 -0.00837 2.14348 A26 2.11137 -0.00075 0.00001 -0.02536 -0.02592 2.08545 A27 2.01912 0.00095 -0.00001 0.03083 0.03025 2.04938 D1 0.05185 0.00060 0.00001 -0.01022 -0.01021 0.04164 D2 -3.06320 -0.00043 0.00001 -0.01572 -0.01572 -3.07892 D3 -3.09408 0.00173 0.00001 -0.00223 -0.00222 -3.09630 D4 0.07406 0.00070 0.00001 -0.00773 -0.00773 0.06632 D5 3.11217 0.00029 0.00000 0.01220 0.01219 3.12437 D6 -0.04075 -0.00007 0.00000 0.00889 0.00887 -0.03188 D7 -0.02529 -0.00079 0.00000 0.00460 0.00460 -0.02069 D8 3.10497 -0.00115 0.00000 0.00129 0.00128 3.10625 D9 0.04396 0.00131 0.00000 0.02688 0.02685 0.07081 D10 3.13947 -0.00255 0.00000 -0.03598 -0.03595 3.10353 D11 -3.10206 0.00246 0.00000 0.03503 0.03500 -3.06706 D12 -0.00655 -0.00139 0.00001 -0.02783 -0.02779 -0.03434 D13 -0.03365 -0.00069 0.00000 0.00647 0.00646 -0.02718 D14 3.11392 -0.00034 0.00000 0.00933 0.00933 3.12325 D15 3.08277 0.00029 0.00000 0.01177 0.01176 3.09453 D16 -0.05285 0.00065 0.00000 0.01463 0.01462 -0.03823 D17 -0.03732 0.00429 0.00000 0.01311 0.01313 -0.02419 D18 3.10372 0.00395 0.00000 0.01753 0.01750 3.12122 D19 3.13127 0.00321 0.00000 0.00743 0.00746 3.13873 D20 -0.01088 0.00288 0.00000 0.01185 0.01183 0.00095 D21 0.00790 -0.00037 0.00000 -0.00307 -0.00307 0.00482 D22 -3.13290 0.00008 0.00000 0.00123 0.00119 -3.13170 D23 3.13773 -0.00073 0.00000 -0.00640 -0.00638 3.13135 D24 -0.00306 -0.00029 0.00000 -0.00209 -0.00211 -0.00517 D25 0.00050 0.00025 0.00000 -0.00058 -0.00059 -0.00009 D26 -3.13901 0.00029 0.00000 0.00126 0.00123 -3.13778 D27 3.13589 -0.00012 0.00000 -0.00350 -0.00349 3.13240 D28 -0.00363 -0.00008 0.00000 -0.00166 -0.00167 -0.00530 D29 0.01370 0.00029 0.00000 -0.00138 -0.00137 0.01233 D30 -3.12868 -0.00015 0.00000 -0.00562 -0.00564 -3.13432 D31 -3.12993 0.00026 0.00000 -0.00321 -0.00321 -3.13315 D32 0.01087 -0.00018 0.00000 -0.00746 -0.00749 0.00339 D33 -1.35451 0.00272 0.00002 -0.03733 -0.03732 -1.39182 D34 -2.06911 0.00396 0.00007 0.18315 0.18322 -1.88589 D35 1.16706 0.00594 0.00000 0.04520 0.04524 1.21230 D36 -1.97400 0.00626 0.00000 0.04100 0.04096 -1.93304 Item Value Threshold Converged? Maximum Force 0.014211 0.000450 NO RMS Force 0.002914 0.000300 NO Maximum Displacement 0.363681 0.001800 NO RMS Displacement 0.082520 0.001200 NO Predicted change in Energy=-2.892678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776812 -0.525777 0.776623 2 6 0 -1.227693 0.895348 0.721099 3 1 0 -1.276919 -2.541724 0.120402 4 6 0 -1.607341 -1.507184 0.098401 5 6 0 -2.486272 1.169819 0.039499 6 6 0 -3.218450 0.198220 -0.554402 7 6 0 -2.761911 -1.171858 -0.528964 8 1 0 -2.822781 2.201785 0.014532 9 1 0 -4.149354 0.446506 -1.054827 10 1 0 -3.353511 -1.942506 -1.014352 11 16 0 2.229865 -0.417723 -0.634482 12 8 0 3.361427 -0.806868 0.245215 13 8 0 1.967745 1.027670 -0.847603 14 6 0 -0.527604 1.935129 1.242821 15 1 0 0.416093 1.835375 1.769536 16 1 0 -0.927514 2.940645 1.137095 17 6 0 0.351653 -0.942743 1.422958 18 1 0 0.978274 -0.272904 2.004639 19 1 0 0.593591 -2.002530 1.447737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491969 0.000000 3 H 2.178250 3.489516 0.000000 4 C 1.453590 2.510786 1.086248 0.000000 5 C 2.518065 1.457373 3.904437 2.818215 0.000000 6 C 2.873568 2.464956 3.425230 2.435206 1.353812 7 C 2.462233 2.861786 2.122124 1.356120 2.425402 8 H 3.493761 2.179524 4.990168 3.903944 1.085733 9 H 3.958987 3.448403 4.308314 3.407150 2.118153 10 H 3.442977 3.947696 2.441099 2.115853 3.398422 11 S 3.323101 3.939094 4.168784 4.055637 5.021603 12 O 4.181678 4.917725 4.953742 5.020025 6.176180 13 O 3.547380 3.562185 4.919904 4.483486 4.543725 14 C 2.517042 1.357742 4.675843 3.784844 2.422822 15 H 2.825586 2.164463 4.974427 4.249668 3.443794 16 H 3.488371 2.108649 5.586780 4.617817 2.601974 17 C 1.365666 2.522997 2.627858 2.431193 3.798775 18 H 2.156918 2.806880 3.712652 3.441307 4.236308 19 H 2.123487 3.498967 2.356131 2.628721 4.640311 6 7 8 9 10 6 C 0.000000 7 C 1.444365 0.000000 8 H 2.120027 3.417684 0.000000 9 H 1.085658 2.195594 2.446289 0.000000 10 H 2.193742 1.086044 4.302955 2.518409 0.000000 11 S 5.483607 5.049522 5.728200 6.451203 5.800289 12 O 6.704057 6.182866 6.881107 7.724823 6.925791 13 O 5.260283 5.225811 5.007092 6.148138 6.096353 14 C 3.672536 4.217193 2.616799 4.540073 5.302512 15 H 4.614203 4.942293 3.701972 5.545205 6.019330 16 H 3.953536 4.801400 2.323381 4.626609 5.861685 17 C 4.237616 3.681952 4.684950 5.322452 4.546234 18 H 4.937929 4.606109 4.953043 6.014188 5.537710 19 H 4.835651 3.982054 5.603743 5.895433 4.652429 11 12 13 14 15 11 S 0.000000 12 O 1.485171 0.000000 13 O 1.484348 2.549927 0.000000 14 C 4.082134 4.861926 3.379368 0.000000 15 H 3.761053 4.240282 3.147925 1.085331 0.000000 16 H 4.938235 5.764921 3.997628 1.087276 1.851184 17 C 2.834852 3.234854 3.413170 3.014579 2.800394 18 H 2.924451 3.010002 3.287223 2.779108 2.194576 19 H 3.086201 3.246011 4.042153 4.099295 3.855460 16 17 18 19 16 H 0.000000 17 C 4.098620 0.000000 18 H 3.835565 1.086136 0.000000 19 H 5.181239 1.087334 1.857344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.695502 -0.410233 0.737393 2 6 0 -1.246521 0.940956 0.426524 3 1 0 -1.026842 -2.541631 0.433863 4 6 0 -1.430735 -1.554993 0.225652 5 6 0 -2.499644 0.995874 -0.315501 6 6 0 -3.140202 -0.117125 -0.744134 7 6 0 -2.586306 -1.422943 -0.471686 8 1 0 -2.909324 1.979004 -0.526296 9 1 0 -4.070479 -0.031405 -1.297209 10 1 0 -3.104751 -2.309053 -0.825965 11 16 0 2.338287 -0.315970 -0.615471 12 8 0 3.466893 -0.459095 0.339253 13 8 0 1.978632 1.046397 -1.082261 14 6 0 -0.640635 2.105979 0.771613 15 1 0 0.290770 2.171637 1.324891 16 1 0 -1.109052 3.044313 0.484762 17 6 0 0.439384 -0.621189 1.467170 18 1 0 0.997036 0.185245 1.934479 19 1 0 0.756818 -1.638958 1.680896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7467231 0.5648573 0.5101400 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.3731351422 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.026341 0.000042 0.003213 Ang= -3.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.199492603 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098407 0.001023681 0.002615530 2 6 0.002881246 -0.000706764 0.000603303 3 1 0.000268788 -0.000508137 0.000117985 4 6 -0.000588867 -0.000067391 -0.000566132 5 6 -0.001332374 -0.000395409 -0.001163400 6 6 0.000546344 0.001744548 0.000681163 7 6 0.001459394 -0.001075119 0.000553500 8 1 0.000046567 0.000894737 0.000048110 9 1 -0.000327804 -0.000738123 -0.000391301 10 1 -0.000813782 0.000264652 -0.000305635 11 16 0.008238878 0.007666097 0.006542950 12 8 -0.010203035 0.005050678 -0.008776366 13 8 0.002198295 -0.012300428 0.003113748 14 6 -0.002425966 -0.000476073 -0.001129115 15 1 -0.000735658 -0.000414672 -0.001607257 16 1 0.002232912 0.000051149 0.001301057 17 6 -0.001507806 0.000461535 -0.002700268 18 1 -0.000378806 -0.002191273 -0.000246746 19 1 0.001540082 0.001716313 0.001308874 ------------------------------------------------------------------- Cartesian Forces: Max 0.012300428 RMS 0.003280719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014295497 RMS 0.002406473 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -6.06D-04 DEPred=-2.89D-03 R= 2.09D-01 Trust test= 2.09D-01 RLast= 2.45D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00867 0.00932 0.01363 0.01494 0.01687 Eigenvalues --- 0.01737 0.01836 0.01980 0.02043 0.02065 Eigenvalues --- 0.02189 0.02420 0.02513 0.02927 0.02987 Eigenvalues --- 0.04755 0.11195 0.14718 0.14876 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16009 0.16077 Eigenvalues --- 0.18298 0.21690 0.22007 0.22501 0.24455 Eigenvalues --- 0.24993 0.25960 0.29301 0.32629 0.34040 Eigenvalues --- 0.34772 0.34821 0.34932 0.34982 0.34997 Eigenvalues --- 0.35936 0.35958 0.35984 0.36220 0.36371 Eigenvalues --- 0.52441 0.53097 0.55672 0.56456 0.66118 Eigenvalues --- 1.17893 RFO step: Lambda=-7.01815537D-04 EMin= 8.66768429D-03 Quartic linear search produced a step of -0.39023. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06355584 RMS(Int)= 0.00225974 Iteration 2 RMS(Cart)= 0.00259636 RMS(Int)= 0.00004057 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00004052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81941 -0.00081 0.00263 -0.00165 0.00099 2.82040 R2 2.74689 0.00041 0.00595 -0.00259 0.00337 2.75025 R3 2.58073 -0.00106 -0.00655 0.00277 -0.00378 2.57695 R4 2.75404 0.00125 0.00399 0.00044 0.00443 2.75846 R5 2.56576 -0.00090 -0.00376 -0.00001 -0.00377 2.56199 R6 2.05271 0.00057 0.00062 0.00090 0.00152 2.05423 R7 2.56270 -0.00047 -0.00338 0.00099 -0.00240 2.56030 R8 2.55833 -0.00050 -0.00239 0.00013 -0.00226 2.55607 R9 2.05174 0.00083 0.00082 0.00145 0.00226 2.05400 R10 2.72945 0.00085 0.00498 -0.00029 0.00468 2.73414 R11 2.05160 0.00029 0.00053 0.00036 0.00089 2.05249 R12 2.05233 0.00039 0.00045 0.00059 0.00104 2.05337 R13 2.80657 -0.01430 -0.01962 -0.00292 -0.02254 2.78403 R14 2.80501 -0.01305 -0.01929 -0.00253 -0.02182 2.78319 R15 5.94872 -0.00072 0.02522 -0.12155 -0.09632 5.85239 R16 2.05098 -0.00079 0.00024 -0.00454 -0.00430 2.04668 R17 2.05465 -0.00090 -0.00073 -0.00138 -0.00210 2.05255 R18 2.05250 -0.00170 -0.00051 -0.00318 -0.00369 2.04881 R19 2.05476 -0.00130 -0.00068 -0.00210 -0.00278 2.05198 A1 2.04100 0.00053 0.00033 0.00052 0.00083 2.04183 A2 2.16295 -0.00053 -0.00049 -0.00002 -0.00057 2.16239 A3 2.07923 -0.00001 0.00017 -0.00046 -0.00034 2.07889 A4 2.04629 0.00004 -0.00071 0.00223 0.00153 2.04782 A5 2.16437 0.00056 -0.00075 -0.00237 -0.00313 2.16124 A6 2.07234 -0.00060 0.00142 0.00025 0.00167 2.07400 A7 2.04853 0.00010 -0.00283 0.00105 -0.00178 2.04675 A8 2.13572 -0.00050 -0.00083 -0.00146 -0.00228 2.13344 A9 2.09884 0.00040 0.00367 0.00041 0.00408 2.10292 A10 2.13775 -0.00054 -0.00092 -0.00249 -0.00341 2.13433 A11 2.04589 -0.00005 -0.00248 0.00084 -0.00163 2.04426 A12 2.09951 0.00059 0.00341 0.00165 0.00505 2.10457 A13 2.09681 0.00026 0.00196 0.00018 0.00214 2.09895 A14 2.09649 0.00074 0.00428 0.00203 0.00630 2.10280 A15 2.08987 -0.00100 -0.00623 -0.00222 -0.00845 2.08143 A16 2.10808 0.00019 0.00002 0.00136 0.00138 2.10946 A17 2.08871 0.00074 0.00564 0.00119 0.00684 2.09555 A18 2.08638 -0.00093 -0.00566 -0.00255 -0.00821 2.07817 A19 2.06546 -0.00381 0.00524 -0.02127 -0.01603 2.04943 A20 1.79007 0.00152 0.01073 -0.00848 0.00225 1.79232 A21 2.17054 0.00173 -0.00040 -0.00934 -0.00974 2.16080 A22 2.07283 0.00162 0.01108 0.01218 0.02326 2.09609 A23 2.03980 -0.00335 -0.01068 -0.00283 -0.01351 2.02629 A24 1.61951 0.00265 -0.00030 -0.00583 -0.00612 1.61339 A25 2.14348 0.00031 0.00327 -0.00084 0.00263 2.14611 A26 2.08545 0.00221 0.01012 0.00567 0.01599 2.10143 A27 2.04938 -0.00254 -0.01181 -0.00843 -0.02003 2.02935 D1 0.04164 0.00003 0.00398 -0.01003 -0.00606 0.03559 D2 -3.07892 -0.00021 0.00613 -0.01612 -0.00998 -3.08890 D3 -3.09630 -0.00044 0.00087 -0.02446 -0.02360 -3.11991 D4 0.06632 -0.00068 0.00302 -0.03055 -0.02753 0.03880 D5 3.12437 -0.00010 -0.00476 0.00616 0.00140 3.12577 D6 -0.03188 -0.00007 -0.00346 0.00612 0.00266 -0.02922 D7 -0.02069 0.00035 -0.00180 0.01987 0.01807 -0.00262 D8 3.10625 0.00038 -0.00050 0.01982 0.01933 3.12558 D9 0.07081 0.00051 -0.01048 0.03528 0.02481 0.09562 D10 3.10353 0.00023 0.01403 -0.00519 0.00882 3.11235 D11 -3.06706 0.00003 -0.01366 0.02056 0.00691 -3.06015 D12 -0.03434 -0.00025 0.01085 -0.01992 -0.00908 -0.04342 D13 -0.02718 0.00001 -0.00252 0.00809 0.00556 -0.02162 D14 3.12325 0.00000 -0.00364 0.00844 0.00480 3.12805 D15 3.09453 0.00025 -0.00459 0.01381 0.00922 3.10375 D16 -0.03823 0.00024 -0.00571 0.01416 0.00846 -0.02976 D17 -0.02419 0.00031 -0.00512 0.01759 0.01248 -0.01171 D18 3.12122 0.00072 -0.00683 0.01377 0.00693 3.12814 D19 3.13873 0.00005 -0.00291 0.01140 0.00850 -3.13596 D20 0.00095 0.00047 -0.00462 0.00757 0.00295 0.00390 D21 0.00482 0.00008 0.00120 0.00061 0.00181 0.00664 D22 -3.13170 0.00006 -0.00047 0.00087 0.00041 -3.13129 D23 3.13135 0.00010 0.00249 0.00057 0.00306 3.13441 D24 -0.00517 0.00008 0.00082 0.00083 0.00166 -0.00352 D25 -0.00009 0.00001 0.00023 -0.00143 -0.00120 -0.00129 D26 -3.13778 0.00001 -0.00048 0.00007 -0.00039 -3.13818 D27 3.13240 0.00002 0.00136 -0.00180 -0.00045 3.13195 D28 -0.00530 0.00002 0.00065 -0.00030 0.00036 -0.00494 D29 0.01233 -0.00005 0.00053 -0.00322 -0.00268 0.00965 D30 -3.13432 -0.00003 0.00220 -0.00346 -0.00125 -3.13558 D31 -3.13315 -0.00005 0.00125 -0.00470 -0.00344 -3.13659 D32 0.00339 -0.00003 0.00292 -0.00495 -0.00201 0.00137 D33 -1.39182 -0.00163 0.01456 0.00662 0.02118 -1.37064 D34 -1.88589 -0.00454 -0.07150 -0.04693 -0.11843 -2.00432 D35 1.21230 0.00158 -0.01765 0.03636 0.01873 1.23103 D36 -1.93304 0.00118 -0.01598 0.04015 0.02414 -1.90889 Item Value Threshold Converged? Maximum Force 0.014295 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.361807 0.001800 NO RMS Displacement 0.063737 0.001200 NO Predicted change in Energy=-8.165380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801031 -0.548435 0.781447 2 6 0 -1.226322 0.880463 0.711419 3 1 0 -1.337816 -2.564273 0.150725 4 6 0 -1.651274 -1.523990 0.115501 5 6 0 -2.479305 1.173798 0.022390 6 6 0 -3.227669 0.208328 -0.558461 7 6 0 -2.798255 -1.172615 -0.514259 8 1 0 -2.792393 2.213975 -0.015391 9 1 0 -4.154068 0.460150 -1.066446 10 1 0 -3.411485 -1.931754 -0.992114 11 16 0 2.313176 -0.377464 -0.605246 12 8 0 3.482047 -0.615408 0.259378 13 8 0 1.925449 1.021829 -0.851794 14 6 0 -0.509609 1.907594 1.230436 15 1 0 0.431358 1.782816 1.751991 16 1 0 -0.870784 2.927380 1.133814 17 6 0 0.330231 -0.975159 1.412109 18 1 0 0.968640 -0.315434 1.988867 19 1 0 0.571596 -2.033121 1.451559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492490 0.000000 3 H 2.179346 3.491849 0.000000 4 C 1.455371 2.513383 1.087054 0.000000 5 C 2.521678 1.459716 3.910580 2.823537 0.000000 6 C 2.873433 2.463686 3.429548 2.437246 1.352616 7 C 2.461170 2.861536 2.124099 1.354853 2.428039 8 H 3.497339 2.181532 4.997503 3.910455 1.086931 9 H 3.959143 3.450965 4.308121 3.405551 2.121247 10 H 3.445803 3.947850 2.450768 2.119298 3.397444 11 S 3.413273 3.980456 4.322426 4.189375 5.076240 12 O 4.315298 4.960918 5.200093 5.215095 6.228574 13 O 3.544982 3.520977 4.951169 4.495531 4.493234 14 C 2.513682 1.355748 4.674323 3.784474 2.424363 15 H 2.809888 2.155211 4.958953 4.236794 3.440113 16 H 3.494327 2.120070 5.598467 4.632582 2.626339 17 C 1.363665 2.521341 2.626548 2.430797 3.800372 18 H 2.154968 2.807117 3.708879 3.440067 4.239478 19 H 2.130128 3.502755 2.370685 2.642995 4.651328 6 7 8 9 10 6 C 0.000000 7 C 1.446843 0.000000 8 H 2.122972 3.423141 0.000000 9 H 1.086130 2.192957 2.456579 0.000000 10 H 2.191299 1.086594 4.303989 2.505625 0.000000 11 S 5.571921 5.173710 5.755894 6.537549 5.944513 12 O 6.809383 6.352259 6.888359 7.824633 7.128800 13 O 5.225175 5.219473 4.937491 6.109181 6.101328 14 C 3.670900 4.215394 2.618598 4.544540 5.301057 15 H 4.604963 4.929591 3.701635 5.542487 6.007960 16 H 3.976424 4.820918 2.349936 4.659219 5.880979 17 C 4.235852 3.679308 4.686055 5.320929 4.549264 18 H 4.936823 4.603249 4.955838 6.014865 5.539335 19 H 4.847545 3.995098 5.613037 5.906662 4.674051 11 12 13 14 15 11 S 0.000000 12 O 1.473245 0.000000 13 O 1.472800 2.517587 0.000000 14 C 4.069316 4.820976 3.324119 0.000000 15 H 3.710071 4.157653 3.096952 1.083055 0.000000 16 H 4.907538 5.680064 3.923351 1.086162 1.840582 17 C 2.891199 3.375226 3.414372 3.008089 2.780679 18 H 2.922507 3.065669 3.282241 2.775300 2.178862 19 H 3.163028 3.449918 4.058457 4.092326 3.830314 16 17 18 19 16 H 0.000000 17 C 4.092640 0.000000 18 H 3.824976 1.084183 0.000000 19 H 5.175712 1.085862 1.843039 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.741991 -0.453408 0.731068 2 6 0 -1.232922 0.926638 0.444732 3 1 0 -1.165053 -2.564145 0.391428 4 6 0 -1.526713 -1.557339 0.198479 5 6 0 -2.479677 1.052602 -0.303939 6 6 0 -3.165418 -0.023824 -0.751861 7 6 0 -2.671969 -1.360019 -0.497997 8 1 0 -2.840894 2.058952 -0.499394 9 1 0 -4.088917 0.104047 -1.309064 10 1 0 -3.235360 -2.210732 -0.871581 11 16 0 2.396337 -0.326538 -0.605058 12 8 0 3.551788 -0.376603 0.307563 13 8 0 1.949026 1.000577 -1.060929 14 6 0 -0.580079 2.053410 0.821871 15 1 0 0.351546 2.053785 1.374213 16 1 0 -0.986773 3.028624 0.570265 17 6 0 0.391139 -0.725854 1.439143 18 1 0 0.981778 0.042254 1.925567 19 1 0 0.681544 -1.753197 1.637458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7792625 0.5498308 0.4993929 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.6498793466 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.74D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.014151 0.000326 0.006490 Ang= -1.78 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200307764 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365240 0.000467956 -0.000325692 2 6 0.000048204 -0.000616909 -0.000110114 3 1 -0.000079740 0.000003947 -0.000023715 4 6 0.000388086 -0.000009879 0.000338037 5 6 0.000104457 0.000180895 0.000101923 6 6 -0.000009057 -0.000236947 -0.000035184 7 6 -0.000166114 0.000255757 -0.000049034 8 1 0.000080198 -0.000018246 0.000003044 9 1 -0.000007009 -0.000114873 -0.000092797 10 1 -0.000098440 0.000027886 -0.000003365 11 16 0.002120001 0.002424591 0.001966314 12 8 -0.001972768 -0.001025012 -0.000931277 13 8 -0.001448870 -0.000951597 -0.000122463 14 6 -0.000258165 0.000161176 -0.000401077 15 1 0.000603529 -0.000676313 -0.000292378 16 1 0.000361889 -0.000074442 -0.000015637 17 6 0.000446438 0.000316897 -0.000362353 18 1 0.000080569 -0.000193136 0.000242800 19 1 0.000172033 0.000078248 0.000112968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424591 RMS 0.000679525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003745859 RMS 0.000753970 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -8.15D-04 DEPred=-8.17D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.1213D-01 5.3188D-01 Trust test= 9.98D-01 RLast= 1.77D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00941 0.01360 0.01505 0.01677 Eigenvalues --- 0.01742 0.01866 0.01983 0.02048 0.02059 Eigenvalues --- 0.02185 0.02423 0.02617 0.02891 0.03030 Eigenvalues --- 0.05221 0.12889 0.13975 0.15903 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16039 0.17223 Eigenvalues --- 0.18818 0.22013 0.22390 0.24402 0.24981 Eigenvalues --- 0.25348 0.29386 0.32625 0.34018 0.34262 Eigenvalues --- 0.34791 0.34844 0.34932 0.34988 0.35484 Eigenvalues --- 0.35925 0.35959 0.36142 0.36419 0.38704 Eigenvalues --- 0.53023 0.53129 0.55782 0.56596 0.64824 Eigenvalues --- 1.17906 RFO step: Lambda=-4.71294754D-04 EMin= 5.59781423D-03 Quartic linear search produced a step of 0.04325. Iteration 1 RMS(Cart)= 0.04440640 RMS(Int)= 0.00164331 Iteration 2 RMS(Cart)= 0.00221494 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82040 -0.00068 0.00004 -0.00215 -0.00211 2.81828 R2 2.75025 -0.00022 0.00015 -0.00065 -0.00050 2.74975 R3 2.57695 0.00051 -0.00016 0.00097 0.00081 2.57776 R4 2.75846 -0.00016 0.00019 0.00084 0.00102 2.75949 R5 2.56199 -0.00034 -0.00016 -0.00133 -0.00149 2.56050 R6 2.05423 -0.00003 0.00007 0.00047 0.00054 2.05477 R7 2.56030 0.00031 -0.00010 0.00013 0.00003 2.56033 R8 2.55607 0.00020 -0.00010 -0.00030 -0.00039 2.55568 R9 2.05400 -0.00004 0.00010 0.00074 0.00084 2.05484 R10 2.73414 -0.00012 0.00020 0.00076 0.00096 2.73510 R11 2.05249 0.00002 0.00004 0.00034 0.00038 2.05287 R12 2.05337 0.00004 0.00005 0.00048 0.00053 2.05389 R13 2.78403 -0.00195 -0.00097 -0.00861 -0.00959 2.77444 R14 2.78319 -0.00112 -0.00094 -0.00741 -0.00835 2.77484 R15 5.85239 -0.00151 -0.00417 -0.20848 -0.21265 5.63974 R16 2.04668 -0.00028 -0.00019 -0.00210 -0.00228 2.04439 R17 2.05255 -0.00019 -0.00009 -0.00136 -0.00145 2.05110 R18 2.04881 0.00006 -0.00016 -0.00145 -0.00161 2.04720 R19 2.05198 -0.00003 -0.00012 -0.00126 -0.00138 2.05060 A1 2.04183 0.00001 0.00004 0.00058 0.00057 2.04241 A2 2.16239 -0.00040 -0.00002 -0.00127 -0.00131 2.16107 A3 2.07889 0.00039 -0.00001 0.00055 0.00052 2.07940 A4 2.04782 0.00042 0.00007 0.00236 0.00240 2.05022 A5 2.16124 -0.00134 -0.00014 -0.00478 -0.00491 2.15633 A6 2.07400 0.00091 0.00007 0.00245 0.00253 2.07653 A7 2.04675 0.00016 -0.00008 0.00062 0.00055 2.04730 A8 2.13344 -0.00016 -0.00010 -0.00167 -0.00178 2.13166 A9 2.10292 0.00000 0.00018 0.00108 0.00126 2.10417 A10 2.13433 -0.00030 -0.00015 -0.00255 -0.00272 2.13162 A11 2.04426 0.00009 -0.00007 -0.00024 -0.00030 2.04395 A12 2.10457 0.00021 0.00022 0.00280 0.00302 2.10759 A13 2.09895 -0.00005 0.00009 0.00047 0.00055 2.09950 A14 2.10280 0.00016 0.00027 0.00323 0.00351 2.10631 A15 2.08143 -0.00011 -0.00037 -0.00370 -0.00406 2.07737 A16 2.10946 0.00008 0.00006 0.00129 0.00134 2.11080 A17 2.09555 0.00005 0.00030 0.00244 0.00274 2.09828 A18 2.07817 -0.00013 -0.00036 -0.00372 -0.00407 2.07410 A19 2.04943 0.00375 -0.00069 -0.00097 -0.00167 2.04776 A20 1.79232 -0.00239 0.00010 -0.01269 -0.01259 1.77973 A21 2.16080 -0.00176 -0.00042 -0.01030 -0.01072 2.15008 A22 2.09609 0.00114 0.00101 0.01375 0.01475 2.11085 A23 2.02629 0.00061 -0.00058 -0.00347 -0.00406 2.02223 A24 1.61339 -0.00218 -0.00026 -0.00869 -0.00895 1.60444 A25 2.14611 0.00019 0.00011 0.00213 0.00219 2.14829 A26 2.10143 0.00013 0.00069 0.00600 0.00663 2.10807 A27 2.02935 -0.00032 -0.00087 -0.01029 -0.01122 2.01813 D1 0.03559 -0.00016 -0.00026 -0.01647 -0.01674 0.01885 D2 -3.08890 -0.00002 -0.00043 -0.01771 -0.01814 -3.10704 D3 -3.11991 -0.00024 -0.00102 -0.02857 -0.02959 3.13369 D4 0.03880 -0.00010 -0.00119 -0.02981 -0.03100 0.00780 D5 3.12577 0.00004 0.00006 0.00763 0.00768 3.13345 D6 -0.02922 0.00008 0.00011 0.01033 0.01044 -0.01879 D7 -0.00262 0.00012 0.00078 0.01914 0.01992 0.01731 D8 3.12558 0.00016 0.00084 0.02184 0.02268 -3.13493 D9 0.09562 0.00019 0.00107 0.02065 0.02172 0.11734 D10 3.11235 0.00006 0.00038 -0.00132 -0.00094 3.11141 D11 -3.06015 0.00011 0.00030 0.00831 0.00861 -3.05154 D12 -0.04342 -0.00003 -0.00039 -0.01366 -0.01405 -0.05747 D13 -0.02162 0.00014 0.00024 0.01187 0.01210 -0.00952 D14 3.12805 0.00012 0.00021 0.01071 0.01092 3.13897 D15 3.10375 -0.00002 0.00040 0.01297 0.01337 3.11711 D16 -0.02976 -0.00004 0.00037 0.01181 0.01218 -0.01758 D17 -0.01171 -0.00031 0.00054 0.00172 0.00227 -0.00945 D18 3.12814 -0.00058 0.00030 -0.00438 -0.00409 3.12405 D19 -3.13596 -0.00015 0.00037 0.00046 0.00084 -3.13511 D20 0.00390 -0.00043 0.00013 -0.00564 -0.00552 -0.00162 D21 0.00664 0.00005 0.00008 0.00158 0.00165 0.00829 D22 -3.13129 -0.00001 0.00002 -0.00071 -0.00069 -3.13198 D23 3.13441 0.00009 0.00013 0.00436 0.00449 3.13890 D24 -0.00352 0.00003 0.00007 0.00208 0.00215 -0.00137 D25 -0.00129 -0.00002 -0.00005 -0.00002 -0.00007 -0.00135 D26 -3.13818 -0.00002 -0.00002 -0.00026 -0.00027 -3.13845 D27 3.13195 0.00000 -0.00002 0.00116 0.00115 3.13310 D28 -0.00494 0.00001 0.00002 0.00092 0.00094 -0.00400 D29 0.00965 -0.00008 -0.00012 -0.00718 -0.00729 0.00236 D30 -3.13558 -0.00003 -0.00005 -0.00491 -0.00497 -3.14054 D31 -3.13659 -0.00009 -0.00015 -0.00692 -0.00707 3.13953 D32 0.00137 -0.00003 -0.00009 -0.00465 -0.00474 -0.00337 D33 -1.37064 0.00113 0.00092 0.02500 0.02591 -1.34472 D34 -2.00432 0.00129 -0.00512 0.01315 0.00802 -1.99630 D35 1.23103 -0.00098 0.00081 0.02581 0.02664 1.25767 D36 -1.90889 -0.00071 0.00104 0.03166 0.03269 -1.87621 Item Value Threshold Converged? Maximum Force 0.003746 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.200501 0.001800 NO RMS Displacement 0.045823 0.001200 NO Predicted change in Energy=-2.469446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792205 -0.557607 0.774634 2 6 0 -1.209955 0.872016 0.698125 3 1 0 -1.351142 -2.576978 0.173977 4 6 0 -1.655459 -1.534120 0.127681 5 6 0 -2.458990 1.172541 0.003898 6 6 0 -3.216490 0.206942 -0.564271 7 6 0 -2.801900 -1.178298 -0.500591 8 1 0 -2.759272 2.216427 -0.046237 9 1 0 -4.140495 0.457495 -1.077649 10 1 0 -3.428163 -1.934864 -0.966096 11 16 0 2.237787 -0.322861 -0.581316 12 8 0 3.375947 -0.600019 0.303730 13 8 0 1.876685 1.084367 -0.794515 14 6 0 -0.486734 1.892398 1.219362 15 1 0 0.449890 1.748357 1.741261 16 1 0 -0.823141 2.920035 1.125167 17 6 0 0.352416 -0.982621 1.382875 18 1 0 0.998876 -0.325439 1.951921 19 1 0 0.594833 -2.039094 1.433972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491372 0.000000 3 H 2.179692 3.491450 0.000000 4 C 1.455106 2.512642 1.087338 0.000000 5 C 2.523017 1.460258 3.913456 2.826127 0.000000 6 C 2.873040 2.462143 3.431434 2.438629 1.352407 7 C 2.459742 2.859195 2.125099 1.354867 2.428691 8 H 3.498349 2.182177 5.000805 3.913471 1.087374 9 H 3.958842 3.451559 4.307561 3.405107 2.123321 10 H 3.446049 3.945714 2.454811 2.121185 3.396491 11 S 3.327845 3.866733 4.304871 4.138500 4.963709 12 O 4.194882 4.832487 5.125482 5.120408 6.105600 13 O 3.504466 3.435174 4.976172 4.492545 4.409457 14 C 2.508709 1.354960 4.670690 3.781363 2.425972 15 H 2.791887 2.147368 4.940507 4.220282 3.436797 16 H 3.495401 2.127527 5.603633 4.639744 2.643290 17 C 1.364094 2.519835 2.627836 2.431301 3.801355 18 H 2.155893 2.807995 3.708516 3.440094 4.242119 19 H 2.133871 3.503326 2.379858 2.650510 4.656773 6 7 8 9 10 6 C 0.000000 7 C 1.447352 0.000000 8 H 2.124956 3.425261 0.000000 9 H 1.086333 2.191039 2.462809 0.000000 10 H 2.189430 1.086873 4.304274 2.498648 0.000000 11 S 5.479974 5.112409 5.630709 6.444981 5.903355 12 O 6.698122 6.256766 6.759864 7.715143 7.049126 13 O 5.173328 5.205306 4.830485 6.056368 6.106277 14 C 3.670651 4.212767 2.621291 4.548095 5.298695 15 H 4.597149 4.915826 3.703101 5.539332 5.994597 16 H 3.992894 4.832692 2.369780 4.682023 5.893180 17 C 4.235981 3.679055 4.686030 5.321124 4.551617 18 H 4.938012 4.603051 4.957559 6.017010 5.541096 19 H 4.854259 4.002661 5.616983 5.913081 4.685690 11 12 13 14 15 11 S 0.000000 12 O 1.468173 0.000000 13 O 1.468380 2.508204 0.000000 14 C 3.946242 4.687305 3.208483 0.000000 15 H 3.588995 4.017857 2.984424 1.081846 0.000000 16 H 4.774698 5.540567 3.787337 1.085394 1.836575 17 C 2.801420 3.233059 3.367026 2.999440 2.756116 18 H 2.819964 2.905580 3.209519 2.768119 2.155549 19 H 3.115467 3.329110 4.045406 4.083194 3.802659 16 17 18 19 16 H 0.000000 17 C 4.084002 0.000000 18 H 3.812659 1.083333 0.000000 19 H 5.167105 1.085132 1.835248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.711967 -0.485791 0.712210 2 6 0 -1.176195 0.910047 0.466607 3 1 0 -1.194485 -2.579185 0.343516 4 6 0 -1.532840 -1.559861 0.173812 5 6 0 -2.424654 1.084822 -0.270384 6 6 0 -3.141322 0.034355 -0.730719 7 6 0 -2.681556 -1.319012 -0.503025 8 1 0 -2.758958 2.104865 -0.443979 9 1 0 -4.065848 0.191699 -1.279000 10 1 0 -3.275517 -2.145560 -0.884235 11 16 0 2.327324 -0.303387 -0.630916 12 8 0 3.461505 -0.436840 0.291773 13 8 0 1.922388 1.056440 -1.009119 14 6 0 -0.494955 2.008295 0.873643 15 1 0 0.438498 1.958109 1.418195 16 1 0 -0.864193 3.005869 0.657799 17 6 0 0.437527 -0.797702 1.377136 18 1 0 1.053533 -0.057178 1.872888 19 1 0 0.714411 -1.832147 1.552554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942567 0.5699764 0.5140231 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.0020234564 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.018148 -0.004107 0.005215 Ang= -2.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200444775 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001630365 0.000283290 -0.001027709 2 6 -0.001632261 -0.000493661 -0.000491385 3 1 -0.000179057 0.000230518 -0.000050807 4 6 0.000866754 0.000052837 0.000617140 5 6 0.000808579 0.000258327 0.000551044 6 6 -0.000369934 -0.001065894 -0.000303462 7 6 -0.000802308 0.000932197 -0.000444802 8 1 0.000042209 -0.000401801 0.000008605 9 1 0.000133867 0.000203652 0.000103443 10 1 0.000245485 -0.000096800 0.000165484 11 16 -0.000100030 -0.003198154 -0.001615660 12 8 0.003969055 -0.002137147 0.002753333 13 8 -0.003562841 0.005307891 -0.000990369 14 6 0.001406310 0.000142139 -0.000031513 15 1 0.001143128 -0.000244080 0.000525291 16 1 -0.000673118 -0.000033963 -0.000610286 17 6 0.000653309 0.000386859 0.000982122 18 1 -0.000085406 0.000452117 0.000500678 19 1 -0.000233378 -0.000578326 -0.000641147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307891 RMS 0.001340769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006228308 RMS 0.001246274 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 7 8 9 DE= -1.37D-04 DEPred=-2.47D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 3.5676D-01 6.9644D-01 Trust test= 5.55D-01 RLast= 2.32D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.01054 0.01366 0.01588 0.01693 Eigenvalues --- 0.01761 0.01879 0.01984 0.02051 0.02079 Eigenvalues --- 0.02195 0.02425 0.02597 0.02960 0.03033 Eigenvalues --- 0.05783 0.09729 0.14108 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.17070 Eigenvalues --- 0.21605 0.22015 0.22754 0.24458 0.24991 Eigenvalues --- 0.25525 0.30362 0.33566 0.34128 0.34759 Eigenvalues --- 0.34814 0.34930 0.34947 0.34987 0.35577 Eigenvalues --- 0.35941 0.35968 0.36125 0.38602 0.40394 Eigenvalues --- 0.53120 0.54155 0.56328 0.57085 0.72227 Eigenvalues --- 1.17898 RFO step: Lambda=-4.11287169D-04 EMin= 2.87456942D-03 Quartic linear search produced a step of -0.29946. Iteration 1 RMS(Cart)= 0.05111626 RMS(Int)= 0.00145370 Iteration 2 RMS(Cart)= 0.00154214 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00001965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81828 -0.00110 0.00063 -0.00521 -0.00457 2.81371 R2 2.74975 -0.00056 0.00015 -0.00403 -0.00388 2.74587 R3 2.57776 0.00057 -0.00024 0.00378 0.00354 2.58130 R4 2.75949 -0.00056 -0.00031 -0.00205 -0.00235 2.75713 R5 2.56050 0.00106 0.00045 0.00076 0.00120 2.56171 R6 2.05477 -0.00027 -0.00016 -0.00004 -0.00020 2.05457 R7 2.56033 0.00044 -0.00001 0.00222 0.00221 2.56254 R8 2.55568 0.00039 0.00012 0.00152 0.00164 2.55732 R9 2.05484 -0.00040 -0.00025 0.00008 -0.00017 2.05466 R10 2.73510 -0.00081 -0.00029 -0.00207 -0.00236 2.73274 R11 2.05287 -0.00012 -0.00011 0.00004 -0.00008 2.05279 R12 2.05389 -0.00014 -0.00016 0.00020 0.00004 2.05393 R13 2.77444 0.00514 0.00287 0.00297 0.00584 2.78029 R14 2.77484 0.00623 0.00250 0.00463 0.00713 2.78196 R15 5.63974 0.00003 0.06368 -0.26194 -0.19826 5.44148 R16 2.04439 0.00162 0.00068 -0.00161 -0.00092 2.04347 R17 2.05110 0.00023 0.00043 -0.00084 -0.00041 2.05069 R18 2.04720 0.00049 0.00048 -0.00113 -0.00065 2.04655 R19 2.05060 0.00048 0.00041 -0.00048 -0.00007 2.05053 A1 2.04241 0.00025 -0.00017 0.00079 0.00064 2.04305 A2 2.16107 -0.00043 0.00039 -0.00323 -0.00283 2.15824 A3 2.07940 0.00019 -0.00016 0.00231 0.00215 2.08155 A4 2.05022 -0.00017 -0.00072 0.00301 0.00229 2.05250 A5 2.15633 0.00055 0.00147 -0.00765 -0.00620 2.15013 A6 2.07653 -0.00037 -0.00076 0.00451 0.00372 2.08026 A7 2.04730 0.00009 -0.00016 0.00286 0.00269 2.04999 A8 2.13166 0.00005 0.00053 -0.00177 -0.00123 2.13043 A9 2.10417 -0.00014 -0.00038 -0.00112 -0.00150 2.10267 A10 2.13162 0.00034 0.00081 -0.00255 -0.00173 2.12989 A11 2.04395 -0.00010 0.00009 0.00148 0.00156 2.04552 A12 2.10759 -0.00024 -0.00091 0.00105 0.00014 2.10773 A13 2.09950 -0.00028 -0.00017 -0.00048 -0.00064 2.09886 A14 2.10631 -0.00010 -0.00105 0.00043 -0.00062 2.10568 A15 2.07737 0.00039 0.00122 0.00004 0.00125 2.07861 A16 2.11080 -0.00019 -0.00040 0.00109 0.00069 2.11149 A17 2.09828 -0.00019 -0.00082 -0.00106 -0.00188 2.09640 A18 2.07410 0.00038 0.00122 -0.00004 0.00118 2.07529 A19 2.04776 0.00332 0.00050 -0.00015 0.00035 2.04811 A20 1.77973 0.00322 0.00377 -0.01125 -0.00748 1.77226 A21 2.15008 0.00277 0.00321 -0.01296 -0.00980 2.14028 A22 2.11085 -0.00226 -0.00442 0.00797 0.00351 2.11435 A23 2.02223 -0.00051 0.00121 0.00485 0.00602 2.02825 A24 1.60444 0.00072 0.00268 -0.01391 -0.01123 1.59320 A25 2.14829 0.00001 -0.00065 -0.00100 -0.00174 2.14656 A26 2.10807 -0.00067 -0.00199 -0.00005 -0.00212 2.10595 A27 2.01813 0.00064 0.00336 -0.00288 0.00040 2.01853 D1 0.01885 0.00020 0.00501 -0.00713 -0.00211 0.01673 D2 -3.10704 0.00017 0.00543 0.00318 0.00859 -3.09845 D3 3.13369 0.00037 0.00886 -0.01275 -0.00388 3.12980 D4 0.00780 0.00034 0.00928 -0.00244 0.00682 0.01462 D5 3.13345 -0.00001 -0.00230 0.00629 0.00399 3.13744 D6 -0.01879 -0.00011 -0.00312 0.00308 -0.00005 -0.01884 D7 0.01731 -0.00016 -0.00597 0.01172 0.00576 0.02307 D8 -3.13493 -0.00026 -0.00679 0.00852 0.00172 -3.13321 D9 0.11734 0.00026 -0.00650 0.04057 0.03406 0.15140 D10 3.11141 0.00023 0.00028 0.00715 0.00744 3.11884 D11 -3.05154 0.00044 -0.00258 0.03481 0.03223 -3.01931 D12 -0.05747 0.00040 0.00421 0.00139 0.00560 -0.05187 D13 -0.00952 -0.00016 -0.00362 0.00662 0.00300 -0.00652 D14 3.13897 -0.00009 -0.00327 0.01021 0.00695 -3.13726 D15 3.11711 -0.00012 -0.00400 -0.00332 -0.00735 3.10976 D16 -0.01758 -0.00005 -0.00365 0.00027 -0.00340 -0.02099 D17 -0.00945 0.00040 -0.00068 0.01134 0.01067 0.00122 D18 3.12405 0.00054 0.00123 -0.00962 -0.00838 3.11567 D19 -3.13511 0.00036 -0.00025 0.02182 0.02155 -3.11356 D20 -0.00162 0.00051 0.00165 0.00085 0.00250 0.00088 D21 0.00829 -0.00004 -0.00050 0.00206 0.00157 0.00986 D22 -3.13198 0.00006 0.00021 0.00301 0.00321 -3.12877 D23 3.13890 -0.00015 -0.00134 -0.00122 -0.00257 3.13633 D24 -0.00137 -0.00005 -0.00064 -0.00028 -0.00092 -0.00230 D25 -0.00135 0.00002 0.00002 -0.00160 -0.00158 -0.00294 D26 -3.13845 0.00005 0.00008 0.00236 0.00244 -3.13601 D27 3.13310 -0.00006 -0.00034 -0.00531 -0.00567 3.12743 D28 -0.00400 -0.00003 -0.00028 -0.00135 -0.00164 -0.00564 D29 0.00236 0.00009 0.00218 -0.00297 -0.00079 0.00157 D30 -3.14054 -0.00001 0.00149 -0.00390 -0.00241 3.14023 D31 3.13953 0.00006 0.00212 -0.00687 -0.00476 3.13477 D32 -0.00337 -0.00004 0.00142 -0.00780 -0.00638 -0.00975 D33 -1.34472 -0.00053 -0.00776 0.02127 0.01351 -1.33121 D34 -1.99630 -0.00325 -0.00240 -0.09852 -0.10092 -2.09722 D35 1.25767 0.00158 -0.00798 0.02844 0.02045 1.27812 D36 -1.87621 0.00144 -0.00979 0.04841 0.03863 -1.83758 Item Value Threshold Converged? Maximum Force 0.006228 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.282354 0.001800 NO RMS Displacement 0.051515 0.001200 NO Predicted change in Energy=-2.311391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804445 -0.576086 0.777675 2 6 0 -1.203006 0.856029 0.692955 3 1 0 -1.391033 -2.591587 0.191262 4 6 0 -1.678001 -1.544329 0.136762 5 6 0 -2.444678 1.171956 -0.005012 6 6 0 -3.215661 0.212834 -0.568058 7 6 0 -2.820209 -1.176208 -0.494652 8 1 0 -2.727367 2.220038 -0.066596 9 1 0 -4.133540 0.474024 -1.087004 10 1 0 -3.456535 -1.928550 -0.953356 11 16 0 2.259053 -0.275569 -0.553801 12 8 0 3.442940 -0.450604 0.301998 13 8 0 1.791101 1.100495 -0.787684 14 6 0 -0.456209 1.865657 1.203435 15 1 0 0.485062 1.697015 1.708311 16 1 0 -0.766996 2.900413 1.101936 17 6 0 0.337663 -1.009172 1.389138 18 1 0 0.973948 -0.359928 1.977770 19 1 0 0.570399 -2.067751 1.440848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488953 0.000000 3 H 2.179498 3.488998 0.000000 4 C 1.453053 2.509321 1.087231 0.000000 5 C 2.521629 1.459012 3.913177 2.825969 0.000000 6 C 2.871821 2.460616 3.430833 2.439014 1.353274 7 C 2.458102 2.855826 2.125163 1.356036 2.427889 8 H 3.496960 2.181998 5.000402 3.913181 1.087282 9 H 3.957605 3.449959 4.307352 3.406027 2.123694 10 H 3.443720 3.942412 2.452767 2.121124 3.396520 11 S 3.353827 3.849775 4.386591 4.193689 4.951927 12 O 4.275779 4.841999 5.288040 5.239043 6.114818 13 O 3.463832 3.349139 4.971497 4.459189 4.308075 14 C 2.502928 1.355597 4.665342 3.776052 2.428079 15 H 2.774149 2.141910 4.920699 4.201776 3.434317 16 H 3.491790 2.129994 5.601858 4.638666 2.650946 17 C 1.365965 2.517401 2.631983 2.432641 3.800315 18 H 2.156301 2.805072 3.710128 3.438743 4.238525 19 H 2.134259 3.500401 2.383923 2.651399 4.655847 6 7 8 9 10 6 C 0.000000 7 C 1.446101 0.000000 8 H 2.125738 3.424374 0.000000 9 H 1.086291 2.190659 2.463153 0.000000 10 H 2.189064 1.086894 4.304511 2.499711 0.000000 11 S 5.496474 5.158832 5.597303 6.458439 5.963215 12 O 6.747897 6.355170 6.733563 7.758048 7.166798 13 O 5.089582 5.151060 4.710615 5.965186 6.061374 14 C 3.672136 4.210099 2.626160 4.550331 5.296197 15 H 4.591296 4.902374 3.707228 5.535429 5.980416 16 H 4.000990 4.835661 2.381476 4.691742 5.897180 17 C 4.236747 3.680858 4.684161 5.321918 4.552853 18 H 4.935800 4.601609 4.953321 6.014545 5.539066 19 H 4.855000 4.004652 5.615407 5.914196 4.686981 11 12 13 14 15 11 S 0.000000 12 O 1.471264 0.000000 13 O 1.472152 2.514336 0.000000 14 C 3.878837 4.623961 3.098456 0.000000 15 H 3.486443 3.916507 2.879508 1.081356 0.000000 16 H 4.688848 5.439924 3.654344 1.085177 1.839431 17 C 2.829297 3.337157 3.361805 2.988204 2.728928 18 H 2.840327 2.985356 3.232384 2.756479 2.131346 19 H 3.168926 3.487640 4.061312 4.072100 3.775220 16 17 18 19 16 H 0.000000 17 C 4.072789 0.000000 18 H 3.798394 1.082988 0.000000 19 H 5.156176 1.085095 1.835156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.733316 -0.526166 0.701277 2 6 0 -1.148242 0.888338 0.491520 3 1 0 -1.290808 -2.591623 0.284983 4 6 0 -1.589807 -1.556551 0.139053 5 6 0 -2.387680 1.127811 -0.240029 6 6 0 -3.142372 0.114457 -0.724698 7 6 0 -2.730975 -1.258140 -0.529917 8 1 0 -2.682349 2.163153 -0.393056 9 1 0 -4.058906 0.318770 -1.270821 10 1 0 -3.354376 -2.054876 -0.927311 11 16 0 2.337474 -0.301758 -0.628399 12 8 0 3.516120 -0.388119 0.247931 13 8 0 1.855092 1.043292 -0.982490 14 6 0 -0.417895 1.947215 0.919321 15 1 0 0.521040 1.834198 1.443688 16 1 0 -0.740163 2.965519 0.727458 17 6 0 0.408697 -0.891003 1.355922 18 1 0 1.032195 -0.185888 1.891577 19 1 0 0.653628 -1.938278 1.499642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8206341 0.5671851 0.5128663 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.0087125054 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.016236 -0.001785 0.005433 Ang= -1.97 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200682608 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452230 -0.000178235 -0.000571240 2 6 -0.001512052 0.000451299 -0.000397437 3 1 0.000020973 0.000231677 -0.000096369 4 6 -0.000075409 -0.000176579 -0.000227522 5 6 0.000276929 -0.000102315 0.000655649 6 6 -0.000072194 -0.000345331 -0.000336245 7 6 -0.000342869 0.000212436 0.000026755 8 1 -0.000040092 -0.000360823 0.000191257 9 1 0.000090580 0.000122424 0.000093994 10 1 0.000173664 0.000002786 0.000102033 11 16 0.000906160 -0.000721457 -0.000639098 12 8 0.000830879 -0.001347285 0.001411477 13 8 -0.002417541 0.001872095 -0.000392800 14 6 0.001541866 -0.000394769 -0.001231339 15 1 0.000954774 0.000731422 0.001270259 16 1 -0.000696579 0.000015796 -0.000347534 17 6 -0.000535033 0.000013004 0.001062049 18 1 0.000582338 0.000599734 0.000106638 19 1 -0.000138625 -0.000625880 -0.000680527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417541 RMS 0.000737317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003097509 RMS 0.000651276 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.38D-04 DEPred=-2.31D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 6.0000D-01 7.0713D-01 Trust test= 1.03D+00 RLast= 2.36D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.01057 0.01388 0.01603 0.01709 Eigenvalues --- 0.01767 0.01983 0.02050 0.02074 0.02188 Eigenvalues --- 0.02194 0.02431 0.02573 0.02994 0.03035 Eigenvalues --- 0.06947 0.10905 0.15209 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16483 0.17029 Eigenvalues --- 0.21804 0.22110 0.22747 0.24456 0.25098 Eigenvalues --- 0.25795 0.30218 0.33587 0.34202 0.34779 Eigenvalues --- 0.34826 0.34925 0.34949 0.34988 0.35611 Eigenvalues --- 0.35942 0.35966 0.36167 0.39396 0.41824 Eigenvalues --- 0.53119 0.53878 0.56213 0.56987 0.73732 Eigenvalues --- 1.17780 RFO step: Lambda=-1.92607022D-04 EMin= 1.89888020D-03 Quartic linear search produced a step of 0.02306. Iteration 1 RMS(Cart)= 0.03331165 RMS(Int)= 0.00020119 Iteration 2 RMS(Cart)= 0.00023706 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81371 0.00031 -0.00011 -0.00137 -0.00148 2.81224 R2 2.74587 0.00020 -0.00009 -0.00127 -0.00136 2.74451 R3 2.58130 0.00015 0.00008 0.00183 0.00192 2.58322 R4 2.75713 -0.00048 -0.00005 -0.00160 -0.00165 2.75548 R5 2.56171 0.00076 0.00003 0.00143 0.00146 2.56317 R6 2.05457 -0.00022 0.00000 -0.00028 -0.00028 2.05429 R7 2.56254 -0.00005 0.00005 0.00081 0.00086 2.56340 R8 2.55732 0.00007 0.00004 0.00062 0.00065 2.55797 R9 2.05466 -0.00035 0.00000 -0.00039 -0.00039 2.05427 R10 2.73274 -0.00036 -0.00005 -0.00147 -0.00152 2.73121 R11 2.05279 -0.00009 0.00000 -0.00009 -0.00009 2.05270 R12 2.05393 -0.00015 0.00000 -0.00011 -0.00011 2.05383 R13 2.78029 0.00165 0.00013 0.00114 0.00127 2.78156 R14 2.78196 0.00261 0.00016 0.00260 0.00276 2.78472 R15 5.44148 -0.00060 -0.00457 -0.16402 -0.16859 5.27289 R16 2.04347 0.00093 -0.00002 0.00084 0.00081 2.04428 R17 2.05069 0.00025 -0.00001 -0.00011 -0.00011 2.05057 R18 2.04655 0.00076 -0.00002 0.00047 0.00045 2.04700 R19 2.05053 0.00055 0.00000 0.00050 0.00050 2.05103 A1 2.04305 -0.00018 0.00001 -0.00002 -0.00002 2.04303 A2 2.15824 0.00047 -0.00007 0.00041 0.00035 2.15859 A3 2.08155 -0.00030 0.00005 -0.00054 -0.00049 2.08107 A4 2.05250 -0.00021 0.00005 0.00052 0.00056 2.05307 A5 2.15013 0.00039 -0.00014 -0.00101 -0.00115 2.14898 A6 2.08026 -0.00018 0.00009 0.00041 0.00050 2.08076 A7 2.04999 -0.00012 0.00006 0.00076 0.00082 2.05081 A8 2.13043 0.00019 -0.00003 -0.00033 -0.00036 2.13007 A9 2.10267 -0.00007 -0.00003 -0.00048 -0.00051 2.10216 A10 2.12989 0.00038 -0.00004 -0.00008 -0.00013 2.12976 A11 2.04552 -0.00016 0.00004 0.00009 0.00013 2.04565 A12 2.10773 -0.00022 0.00000 -0.00002 -0.00002 2.10771 A13 2.09886 -0.00008 -0.00001 -0.00044 -0.00045 2.09841 A14 2.10568 -0.00011 -0.00001 0.00012 0.00011 2.10579 A15 2.07861 0.00020 0.00003 0.00031 0.00034 2.07895 A16 2.11149 -0.00010 0.00002 0.00020 0.00021 2.11170 A17 2.09640 -0.00009 -0.00004 -0.00043 -0.00047 2.09593 A18 2.07529 0.00019 0.00003 0.00023 0.00026 2.07554 A19 2.04811 0.00310 0.00001 0.00296 0.00297 2.05108 A20 1.77226 -0.00010 -0.00017 -0.00315 -0.00332 1.76893 A21 2.14028 0.00105 -0.00023 0.00158 0.00132 2.14160 A22 2.11435 -0.00129 0.00008 -0.00179 -0.00175 2.11261 A23 2.02825 0.00025 0.00014 0.00057 0.00068 2.02893 A24 1.59320 -0.00050 -0.00026 -0.00619 -0.00645 1.58676 A25 2.14656 0.00031 -0.00004 0.00172 0.00167 2.14823 A26 2.10595 -0.00071 -0.00005 -0.00150 -0.00156 2.10439 A27 2.01853 0.00049 0.00001 -0.00039 -0.00038 2.01815 D1 0.01673 0.00012 -0.00005 0.01001 0.00996 0.02670 D2 -3.09845 0.00022 0.00020 0.01334 0.01353 -3.08491 D3 3.12980 0.00007 -0.00009 0.00429 0.00420 3.13400 D4 0.01462 0.00017 0.00016 0.00761 0.00777 0.02239 D5 3.13744 -0.00009 0.00009 -0.00499 -0.00490 3.13254 D6 -0.01884 -0.00011 0.00000 -0.00827 -0.00827 -0.02711 D7 0.02307 -0.00006 0.00013 0.00045 0.00058 0.02365 D8 -3.13321 -0.00008 0.00004 -0.00283 -0.00279 -3.13600 D9 0.15140 -0.00025 0.00079 0.01461 0.01539 0.16679 D10 3.11884 0.00042 0.00017 0.01330 0.01348 3.13232 D11 -3.01931 -0.00029 0.00074 0.00878 0.00952 -3.00979 D12 -0.05187 0.00037 0.00013 0.00747 0.00760 -0.04427 D13 -0.00652 -0.00008 0.00007 -0.00684 -0.00678 -0.01329 D14 -3.13726 -0.00011 0.00016 -0.00525 -0.00509 3.14083 D15 3.10976 -0.00017 -0.00017 -0.01006 -0.01023 3.09953 D16 -0.02099 -0.00020 -0.00008 -0.00846 -0.00854 -0.02953 D17 0.00122 -0.00095 0.00025 -0.01831 -0.01806 -0.01684 D18 3.11567 -0.00044 -0.00019 -0.00162 -0.00181 3.11385 D19 -3.11356 -0.00085 0.00050 -0.01494 -0.01444 -3.12800 D20 0.00088 -0.00034 0.00006 0.00176 0.00181 0.00270 D21 0.00986 0.00005 0.00004 0.00275 0.00279 0.01265 D22 -3.12877 0.00003 0.00007 0.00381 0.00388 -3.12489 D23 3.13633 0.00003 -0.00006 -0.00062 -0.00067 3.13566 D24 -0.00230 0.00002 -0.00002 0.00044 0.00042 -0.00187 D25 -0.00294 0.00002 -0.00004 0.00123 0.00119 -0.00175 D26 -3.13601 0.00000 0.00006 0.00204 0.00210 -3.13391 D27 3.12743 0.00005 -0.00013 -0.00042 -0.00056 3.12687 D28 -0.00564 0.00003 -0.00004 0.00039 0.00035 -0.00529 D29 0.00157 0.00000 -0.00002 0.00104 0.00102 0.00259 D30 3.14023 0.00001 -0.00006 -0.00001 -0.00007 3.14017 D31 3.13477 0.00002 -0.00011 0.00023 0.00012 3.13489 D32 -0.00975 0.00004 -0.00015 -0.00082 -0.00096 -0.01071 D33 -1.33121 0.00180 0.00031 0.03503 0.03534 -1.29587 D34 -2.09722 0.00068 -0.00233 -0.03060 -0.03293 -2.13014 D35 1.27812 -0.00043 0.00047 0.02712 0.02759 1.30571 D36 -1.83758 -0.00090 0.00089 0.01122 0.01211 -1.82547 Item Value Threshold Converged? Maximum Force 0.003098 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.124615 0.001800 NO RMS Displacement 0.033296 0.001200 NO Predicted change in Energy=-9.981630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805861 -0.585725 0.767497 2 6 0 -1.194274 0.848115 0.678649 3 1 0 -1.407137 -2.598429 0.187269 4 6 0 -1.688439 -1.549716 0.134214 5 6 0 -2.441946 1.169728 -0.004025 6 6 0 -3.224590 0.213836 -0.557223 7 6 0 -2.835529 -1.176292 -0.486113 8 1 0 -2.719339 2.219086 -0.064279 9 1 0 -4.146374 0.479285 -1.066900 10 1 0 -3.480541 -1.926282 -0.936326 11 16 0 2.268094 -0.243231 -0.513279 12 8 0 3.438189 -0.387907 0.367942 13 8 0 1.762662 1.119603 -0.755672 14 6 0 -0.429460 1.855055 1.169438 15 1 0 0.511490 1.681659 1.674225 16 1 0 -0.733434 2.891328 1.063528 17 6 0 0.339470 -1.024823 1.370856 18 1 0 0.980356 -0.381898 1.961867 19 1 0 0.569149 -2.084714 1.414260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488172 0.000000 3 H 2.179260 3.487898 0.000000 4 C 1.452333 2.508028 1.087081 0.000000 5 C 2.520642 1.458137 3.912343 2.825289 0.000000 6 C 2.871312 2.460055 3.430196 2.438844 1.353621 7 C 2.457613 2.854578 2.125141 1.356491 2.427164 8 H 3.495742 2.181130 4.999360 3.912291 1.087074 9 H 3.957056 3.449330 4.306819 3.406019 2.124027 10 H 3.442966 3.941122 2.452193 2.121199 3.396048 11 S 3.347669 3.820959 4.420978 4.216670 4.943710 12 O 4.267403 4.804581 5.328811 5.261819 6.094306 13 O 3.438822 3.297643 4.975995 4.452781 4.271558 14 C 2.502127 1.356370 4.664121 3.774809 2.428330 15 H 2.774635 2.143735 4.920500 4.201560 3.435314 16 H 3.490383 2.129606 5.599923 4.636650 2.650017 17 C 1.366979 2.517820 2.632061 2.432531 3.800345 18 H 2.158387 2.808664 3.709761 3.438979 4.240804 19 H 2.134461 3.500324 2.382250 2.649800 4.655063 6 7 8 9 10 6 C 0.000000 7 C 1.445296 0.000000 8 H 2.125864 3.423454 0.000000 9 H 1.086241 2.190106 2.463450 0.000000 10 H 2.188455 1.086838 4.303948 2.499427 0.000000 11 S 5.511844 5.188286 5.580242 6.478729 6.004867 12 O 6.753565 6.380478 6.700625 7.767650 7.206700 13 O 5.072718 5.146568 4.666392 5.951771 6.066401 14 C 3.672561 4.209404 2.626427 4.550758 5.295455 15 H 4.592620 4.902804 3.708029 5.536711 5.980679 16 H 4.000207 4.833810 2.380689 4.690931 5.895369 17 C 4.237250 3.681290 4.683895 5.322386 4.552823 18 H 4.937842 4.602678 4.955616 6.016513 5.539336 19 H 4.854125 4.003559 5.614528 5.913240 4.685119 11 12 13 14 15 11 S 0.000000 12 O 1.471938 0.000000 13 O 1.473613 2.518429 0.000000 14 C 3.809349 4.542244 3.008710 0.000000 15 H 3.402357 3.815107 2.790293 1.081787 0.000000 16 H 4.617462 5.351603 3.560757 1.085117 1.840132 17 C 2.807212 3.318668 3.338587 2.987561 2.728859 18 H 2.793536 2.929432 3.201800 2.760341 2.135612 19 H 3.161152 3.493612 4.049781 4.071724 3.775775 16 17 18 19 16 H 0.000000 17 C 4.072077 0.000000 18 H 3.802380 1.083228 0.000000 19 H 5.155650 1.085359 1.835361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.733908 -0.553131 0.675749 2 6 0 -1.121661 0.872820 0.499769 3 1 0 -1.338002 -2.597279 0.222205 4 6 0 -1.618789 -1.553604 0.105391 5 6 0 -2.370962 1.152754 -0.198118 6 6 0 -3.155689 0.165220 -0.689308 7 6 0 -2.767309 -1.218195 -0.533726 8 1 0 -2.647859 2.196627 -0.322168 9 1 0 -4.078674 0.399496 -1.211929 10 1 0 -3.413998 -1.993984 -0.935174 11 16 0 2.336806 -0.292615 -0.631820 12 8 0 3.509175 -0.383657 0.253541 13 8 0 1.831577 1.053099 -0.956370 14 6 0 -0.354900 1.907475 0.925570 15 1 0 0.587296 1.764761 1.437589 16 1 0 -0.658508 2.935496 0.756828 17 6 0 0.412766 -0.955133 1.301980 18 1 0 1.055642 -0.277528 1.850565 19 1 0 0.641897 -2.010518 1.409986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8530420 0.5693964 0.5130281 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.3153259328 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012541 -0.002130 0.003804 Ang= -1.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200822782 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724487 -0.000027686 -0.000847087 2 6 -0.001267094 0.000192541 0.000066820 3 1 0.000068386 0.000157711 -0.000051987 4 6 -0.000269580 -0.000090655 -0.000192712 5 6 0.000395598 -0.000068305 0.000301250 6 6 -0.000091826 -0.000285547 -0.000264281 7 6 -0.000262751 0.000088933 0.000029817 8 1 -0.000079840 -0.000217998 0.000139565 9 1 0.000029476 0.000127510 0.000156257 10 1 0.000170658 -0.000010780 0.000019216 11 16 0.000619974 -0.001106738 -0.001266192 12 8 0.000630553 -0.000721818 0.001361063 13 8 -0.001733457 0.001476202 -0.000155680 14 6 0.001211045 -0.000670416 -0.000279490 15 1 0.000663780 0.000868298 0.000694978 16 1 -0.000513052 0.000118550 -0.000405261 17 6 -0.000191557 0.000154517 0.000911215 18 1 0.000117457 0.000456462 0.000234591 19 1 -0.000222257 -0.000440785 -0.000452081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733457 RMS 0.000601109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002135866 RMS 0.000478850 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.40D-04 DEPred=-9.98D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.0091D+00 5.5005D-01 Trust test= 1.40D+00 RLast= 1.83D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00160 0.01050 0.01375 0.01610 0.01697 Eigenvalues --- 0.01784 0.01983 0.02050 0.02073 0.02186 Eigenvalues --- 0.02271 0.02435 0.02544 0.02962 0.03209 Eigenvalues --- 0.07178 0.10237 0.14291 0.15990 0.15999 Eigenvalues --- 0.15999 0.16002 0.16004 0.16082 0.17293 Eigenvalues --- 0.21683 0.22082 0.22549 0.24430 0.25160 Eigenvalues --- 0.25692 0.31231 0.33458 0.34283 0.34779 Eigenvalues --- 0.34825 0.34931 0.34964 0.34988 0.35495 Eigenvalues --- 0.35954 0.35969 0.36166 0.37224 0.41668 Eigenvalues --- 0.52782 0.53135 0.55964 0.56632 0.67575 Eigenvalues --- 1.17529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.23409308D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76201 -0.76201 Iteration 1 RMS(Cart)= 0.04482816 RMS(Int)= 0.00529681 Iteration 2 RMS(Cart)= 0.00614000 RMS(Int)= 0.00003091 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00003077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81224 -0.00008 -0.00113 -0.00313 -0.00428 2.80796 R2 2.74451 0.00023 -0.00104 -0.00096 -0.00202 2.74249 R3 2.58322 0.00000 0.00146 0.00190 0.00336 2.58657 R4 2.75548 -0.00037 -0.00126 -0.00220 -0.00346 2.75201 R5 2.56317 0.00045 0.00111 0.00188 0.00299 2.56616 R6 2.05429 -0.00014 -0.00022 -0.00041 -0.00062 2.05366 R7 2.56340 -0.00003 0.00065 0.00094 0.00160 2.56500 R8 2.55797 0.00012 0.00050 0.00095 0.00146 2.55943 R9 2.05427 -0.00020 -0.00030 -0.00052 -0.00082 2.05345 R10 2.73121 -0.00018 -0.00116 -0.00172 -0.00285 2.72836 R11 2.05270 -0.00007 -0.00007 -0.00020 -0.00028 2.05242 R12 2.05383 -0.00010 -0.00008 -0.00024 -0.00032 2.05350 R13 2.78156 0.00139 0.00097 0.00267 0.00364 2.78520 R14 2.78472 0.00214 0.00210 0.00450 0.00660 2.79133 R15 5.27289 -0.00009 -0.12847 -0.11504 -0.24351 5.02938 R16 2.04428 0.00037 0.00062 0.00090 0.00152 2.04580 R17 2.05057 0.00030 -0.00009 0.00064 0.00055 2.05112 R18 2.04700 0.00047 0.00034 0.00080 0.00115 2.04815 R19 2.05103 0.00037 0.00038 0.00083 0.00121 2.05224 A1 2.04303 -0.00011 -0.00001 -0.00005 -0.00019 2.04284 A2 2.15859 0.00000 0.00027 -0.00103 -0.00072 2.15786 A3 2.08107 0.00011 -0.00037 0.00144 0.00112 2.08218 A4 2.05307 -0.00006 0.00043 0.00028 0.00054 2.05361 A5 2.14898 -0.00009 -0.00088 -0.00184 -0.00272 2.14626 A6 2.08076 0.00014 0.00038 0.00109 0.00146 2.08222 A7 2.05081 -0.00014 0.00063 0.00013 0.00078 2.05159 A8 2.13007 0.00013 -0.00028 -0.00010 -0.00047 2.12960 A9 2.10216 0.00000 -0.00039 -0.00016 -0.00052 2.10164 A10 2.12976 0.00023 -0.00010 0.00040 0.00025 2.13001 A11 2.04565 -0.00006 0.00010 0.00031 0.00043 2.04608 A12 2.10771 -0.00017 -0.00001 -0.00073 -0.00072 2.10698 A13 2.09841 -0.00007 -0.00035 -0.00074 -0.00112 2.09729 A14 2.10579 -0.00013 0.00008 -0.00070 -0.00061 2.10518 A15 2.07895 0.00020 0.00026 0.00143 0.00170 2.08066 A16 2.11170 -0.00013 0.00016 -0.00038 -0.00026 2.11144 A17 2.09593 -0.00006 -0.00036 -0.00082 -0.00117 2.09476 A18 2.07554 0.00019 0.00020 0.00120 0.00141 2.07695 A19 2.05108 0.00146 0.00226 0.00437 0.00664 2.05772 A20 1.76893 0.00067 -0.00253 0.00614 0.00361 1.77254 A21 2.14160 0.00048 0.00100 0.00507 0.00604 2.14764 A22 2.11261 -0.00084 -0.00133 -0.00622 -0.00758 2.10503 A23 2.02893 0.00036 0.00052 0.00106 0.00155 2.03048 A24 1.58676 -0.00096 -0.00491 -0.00802 -0.01293 1.57382 A25 2.14823 0.00002 0.00128 -0.00004 0.00121 2.14944 A26 2.10439 -0.00052 -0.00119 -0.00368 -0.00489 2.09951 A27 2.01815 0.00051 -0.00029 0.00211 0.00180 2.01995 D1 0.02670 0.00013 0.00759 0.02684 0.03444 0.06113 D2 -3.08491 0.00033 0.01031 0.04508 0.05537 -3.02954 D3 3.13400 0.00031 0.00320 0.03926 0.04247 -3.10672 D4 0.02239 0.00051 0.00592 0.05750 0.06340 0.08579 D5 3.13254 -0.00005 -0.00373 -0.01224 -0.01597 3.11657 D6 -0.02711 -0.00010 -0.00630 -0.02028 -0.02658 -0.05369 D7 0.02365 -0.00022 0.00044 -0.02404 -0.02360 0.00005 D8 -3.13600 -0.00027 -0.00213 -0.03207 -0.03421 3.11298 D9 0.16679 -0.00003 0.01173 0.01411 0.02584 0.19263 D10 3.13232 0.00010 0.01027 0.00297 0.01324 -3.13763 D11 -3.00979 0.00015 0.00725 0.02675 0.03401 -2.97578 D12 -0.04427 0.00028 0.00579 0.01561 0.02141 -0.02286 D13 -0.01329 -0.00007 -0.00516 -0.01678 -0.02194 -0.03523 D14 3.14083 -0.00008 -0.00388 -0.01468 -0.01855 3.12228 D15 3.09953 -0.00027 -0.00779 -0.03434 -0.04215 3.05738 D16 -0.02953 -0.00028 -0.00651 -0.03223 -0.03877 -0.06829 D17 -0.01684 -0.00025 -0.01376 -0.00602 -0.01977 -0.03661 D18 3.11385 -0.00038 -0.00138 -0.01624 -0.01762 3.09623 D19 -3.12800 -0.00004 -0.01100 0.01251 0.00151 -3.12649 D20 0.00270 -0.00017 0.00138 0.00229 0.00366 0.00636 D21 0.01265 0.00001 0.00212 0.00216 0.00428 0.01692 D22 -3.12489 0.00002 0.00296 0.00548 0.00843 -3.11646 D23 3.13566 -0.00005 -0.00051 -0.00611 -0.00662 3.12904 D24 -0.00187 -0.00004 0.00032 -0.00278 -0.00246 -0.00434 D25 -0.00175 -0.00003 0.00091 -0.00153 -0.00064 -0.00239 D26 -3.13391 -0.00004 0.00160 0.00018 0.00177 -3.13214 D27 3.12687 -0.00002 -0.00042 -0.00370 -0.00414 3.12274 D28 -0.00529 -0.00002 0.00027 -0.00199 -0.00173 -0.00701 D29 0.00259 0.00007 0.00078 0.00949 0.01025 0.01284 D30 3.14017 0.00005 -0.00005 0.00619 0.00614 -3.13688 D31 3.13489 0.00007 0.00009 0.00779 0.00786 -3.14043 D32 -0.01071 0.00006 -0.00073 0.00449 0.00375 -0.00697 D33 -1.29587 0.00186 0.02693 0.05702 0.08395 -1.21192 D34 -2.13014 0.00089 -0.02509 -0.04291 -0.06800 -2.19815 D35 1.30571 -0.00050 0.02103 -0.00963 0.01141 1.31712 D36 -1.82547 -0.00036 0.00923 0.00018 0.00940 -1.81607 Item Value Threshold Converged? Maximum Force 0.002136 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.176511 0.001800 NO RMS Displacement 0.047508 0.001200 NO Predicted change in Energy=-1.545003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801780 -0.593682 0.760222 2 6 0 -1.181881 0.840116 0.672676 3 1 0 -1.397380 -2.598609 0.150677 4 6 0 -1.680200 -1.550010 0.112161 5 6 0 -2.439472 1.167273 0.015215 6 6 0 -3.228663 0.216735 -0.539798 7 6 0 -2.833548 -1.171214 -0.495022 8 1 0 -2.719481 2.216304 -0.028577 9 1 0 -4.158018 0.487685 -1.032230 10 1 0 -3.478924 -1.917651 -0.950177 11 16 0 2.260254 -0.225724 -0.483254 12 8 0 3.417342 -0.297450 0.426847 13 8 0 1.669256 1.102157 -0.746494 14 6 0 -0.386518 1.844358 1.123156 15 1 0 0.565938 1.671037 1.607711 16 1 0 -0.683570 2.881279 1.002049 17 6 0 0.330919 -1.040988 1.385040 18 1 0 0.950259 -0.410327 2.012243 19 1 0 0.557954 -2.102611 1.413481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485906 0.000000 3 H 2.178535 3.484789 0.000000 4 C 1.451264 2.505036 1.086752 0.000000 5 C 2.517544 1.456303 3.909753 2.823034 0.000000 6 C 2.869945 2.459271 3.428777 2.438068 1.354395 7 C 2.457084 2.852538 2.125315 1.357339 2.425729 8 H 3.492249 2.179418 4.996346 3.909608 1.086641 9 H 3.955574 3.447941 4.306460 3.406084 2.124237 10 H 3.441723 3.938951 2.451206 2.121115 3.395467 11 S 3.325309 3.784242 4.405762 4.199456 4.927102 12 O 4.242628 4.744191 5.343515 5.258600 6.051209 13 O 3.354412 3.195574 4.889258 4.357768 4.179244 14 C 2.499640 1.357953 4.659132 3.770605 2.429114 15 H 2.778100 2.149324 4.920106 4.202018 3.438359 16 H 3.485370 2.126769 5.591379 4.628336 2.644777 17 C 1.368755 2.516860 2.633791 2.433912 3.798409 18 H 2.161208 2.811419 3.710177 3.439260 4.238776 19 H 2.133658 3.497923 2.379920 2.647289 4.651006 6 7 8 9 10 6 C 0.000000 7 C 1.443788 0.000000 8 H 2.125768 3.421383 0.000000 9 H 1.086095 2.189693 2.462688 0.000000 10 H 2.187840 1.086666 4.302985 2.500708 0.000000 11 S 5.507012 5.180822 5.564889 6.481091 6.001566 12 O 6.735590 6.378632 6.647328 7.754446 7.216629 13 O 4.981597 5.050416 4.584511 5.866545 5.971975 14 C 3.673195 4.207153 2.628222 4.550875 5.292863 15 H 4.596280 4.904731 3.710624 5.539438 5.981837 16 H 3.994319 4.825591 2.376829 4.683948 5.886843 17 C 4.237629 3.683130 4.681155 5.322649 4.553755 18 H 4.936549 4.602448 4.952892 6.014128 5.537655 19 H 4.851097 4.001522 5.610182 5.910290 4.681611 11 12 13 14 15 11 S 0.000000 12 O 1.473866 0.000000 13 O 1.477106 2.528129 0.000000 14 C 3.724405 4.420581 2.876223 0.000000 15 H 3.292498 3.660586 2.661431 1.082592 0.000000 16 H 4.530528 5.220408 3.429062 1.085408 1.841950 17 C 2.806691 3.316171 3.305701 2.984715 2.731281 18 H 2.824477 2.934744 3.227259 2.767861 2.154861 19 H 3.165144 3.522521 4.021321 4.068769 3.778652 16 17 18 19 16 H 0.000000 17 C 4.069404 0.000000 18 H 3.811110 1.083835 0.000000 19 H 5.152651 1.086000 1.837455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.721843 -0.570223 0.660849 2 6 0 -1.088924 0.861540 0.508462 3 1 0 -1.345114 -2.596017 0.157153 4 6 0 -1.618077 -1.547617 0.071245 5 6 0 -2.351762 1.169565 -0.148182 6 6 0 -3.157500 0.201534 -0.646266 7 6 0 -2.775518 -1.186670 -0.539016 8 1 0 -2.621979 2.218110 -0.239417 9 1 0 -4.090532 0.457990 -1.139505 10 1 0 -3.434137 -1.947512 -0.949118 11 16 0 2.327063 -0.295126 -0.637679 12 8 0 3.495248 -0.334724 0.260128 13 8 0 1.745762 1.024534 -0.957718 14 6 0 -0.277859 1.878071 0.899454 15 1 0 0.679128 1.718500 1.379785 16 1 0 -0.566252 2.910949 0.731808 17 6 0 0.414510 -0.998525 1.292316 18 1 0 1.048218 -0.344695 1.880211 19 1 0 0.631434 -2.059837 1.369502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8833527 0.5771246 0.5195141 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.7710586594 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005852 -0.003259 0.002124 Ang= -0.81 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200910810 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913827 -0.000248694 0.000380565 2 6 -0.000052362 -0.000010533 0.000206407 3 1 0.000110825 -0.000073132 -0.000007764 4 6 -0.000446851 -0.000004495 -0.000464404 5 6 -0.000033839 0.000035007 0.000045015 6 6 0.000087652 0.000161452 -0.000070561 7 6 0.000148064 -0.000324699 0.000208111 8 1 -0.000119344 0.000111324 -0.000010497 9 1 -0.000034136 0.000076919 0.000073846 10 1 0.000046310 -0.000034524 -0.000061570 11 16 -0.000743730 -0.000325572 0.000111342 12 8 -0.000399600 0.000476754 0.000120542 13 8 0.001057466 -0.000212369 -0.000241487 14 6 0.000428238 -0.000619700 0.000150750 15 1 -0.000195984 0.000817662 0.000031972 16 1 -0.000191861 0.000176298 0.000148460 17 6 -0.000625196 -0.000420046 0.000120658 18 1 0.000210595 0.000428293 -0.000641388 19 1 -0.000160075 -0.000009948 -0.000099997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057466 RMS 0.000343358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002549536 RMS 0.000507159 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -8.80D-05 DEPred=-1.55D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.0091D+00 9.1052D-01 Trust test= 5.70D-01 RLast= 3.04D-01 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00273 0.01013 0.01364 0.01619 0.01684 Eigenvalues --- 0.01782 0.01981 0.02049 0.02072 0.02173 Eigenvalues --- 0.02274 0.02436 0.02574 0.02970 0.03219 Eigenvalues --- 0.06229 0.09883 0.13875 0.15971 0.15998 Eigenvalues --- 0.15998 0.16001 0.16003 0.16105 0.17655 Eigenvalues --- 0.21947 0.22324 0.23718 0.24448 0.25405 Eigenvalues --- 0.25741 0.31117 0.33575 0.34283 0.34778 Eigenvalues --- 0.34823 0.34931 0.34970 0.34988 0.35617 Eigenvalues --- 0.35940 0.35967 0.36151 0.37821 0.41539 Eigenvalues --- 0.53073 0.53450 0.56319 0.56629 0.67939 Eigenvalues --- 1.17548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.89278941D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58921 0.75858 -0.34779 Iteration 1 RMS(Cart)= 0.02079735 RMS(Int)= 0.00019501 Iteration 2 RMS(Cart)= 0.00029017 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80796 0.00045 0.00125 0.00004 0.00129 2.80924 R2 2.74249 0.00035 0.00036 0.00063 0.00098 2.74348 R3 2.58657 -0.00076 -0.00071 -0.00074 -0.00145 2.58512 R4 2.75201 0.00011 0.00085 -0.00031 0.00054 2.75255 R5 2.56616 0.00031 -0.00072 0.00102 0.00030 2.56646 R6 2.05366 0.00010 0.00016 -0.00007 0.00008 2.05375 R7 2.56500 -0.00028 -0.00036 -0.00020 -0.00056 2.56444 R8 2.55943 -0.00002 -0.00037 0.00017 -0.00021 2.55923 R9 2.05345 0.00014 0.00020 -0.00012 0.00008 2.05354 R10 2.72836 0.00023 0.00064 -0.00020 0.00044 2.72881 R11 2.05242 0.00001 0.00008 -0.00011 -0.00003 2.05239 R12 2.05350 0.00002 0.00010 -0.00014 -0.00005 2.05345 R13 2.78520 -0.00026 -0.00105 0.00183 0.00077 2.78598 R14 2.79133 -0.00055 -0.00175 0.00184 0.00009 2.79141 R15 5.02938 -0.00001 0.04140 0.04754 0.08894 5.11831 R16 2.04580 -0.00036 -0.00034 0.00074 0.00040 2.04620 R17 2.05112 0.00020 -0.00027 0.00082 0.00055 2.05167 R18 2.04815 0.00000 -0.00031 0.00058 0.00026 2.04841 R19 2.05224 -0.00003 -0.00032 0.00045 0.00013 2.05237 A1 2.04284 -0.00003 0.00007 -0.00005 0.00004 2.04288 A2 2.15786 0.00020 0.00042 0.00014 0.00055 2.15842 A3 2.08218 -0.00017 -0.00063 0.00001 -0.00062 2.08156 A4 2.05361 -0.00016 -0.00003 -0.00109 -0.00109 2.05252 A5 2.14626 0.00058 0.00072 0.00282 0.00355 2.14981 A6 2.08222 -0.00043 -0.00043 -0.00185 -0.00227 2.07995 A7 2.05159 -0.00012 -0.00003 -0.00065 -0.00069 2.05090 A8 2.12960 0.00009 0.00007 0.00058 0.00066 2.13026 A9 2.10164 0.00003 0.00004 0.00006 0.00009 2.10173 A10 2.13001 0.00006 -0.00015 0.00105 0.00092 2.13093 A11 2.04608 0.00005 -0.00013 0.00010 -0.00004 2.04604 A12 2.10698 -0.00011 0.00029 -0.00113 -0.00085 2.10614 A13 2.09729 0.00011 0.00030 -0.00015 0.00016 2.09744 A14 2.10518 -0.00014 0.00029 -0.00111 -0.00082 2.10436 A15 2.08066 0.00003 -0.00058 0.00127 0.00068 2.08134 A16 2.11144 -0.00006 0.00018 -0.00072 -0.00053 2.11091 A17 2.09476 -0.00001 0.00031 -0.00054 -0.00023 2.09453 A18 2.07695 0.00007 -0.00049 0.00127 0.00077 2.07772 A19 2.05772 -0.00140 -0.00169 0.00048 -0.00121 2.05651 A20 1.77254 -0.00255 -0.00264 0.00060 -0.00204 1.77050 A21 2.14764 0.00043 -0.00202 0.00888 0.00681 2.15446 A22 2.10503 -0.00026 0.00251 -0.00726 -0.00479 2.10024 A23 2.03048 -0.00016 -0.00040 -0.00156 -0.00200 2.02848 A24 1.57382 0.00151 0.00307 0.00517 0.00824 1.58207 A25 2.14944 -0.00027 0.00009 -0.00095 -0.00088 2.14856 A26 2.09951 -0.00002 0.00147 -0.00176 -0.00031 2.09919 A27 2.01995 0.00037 -0.00087 0.00424 0.00335 2.02329 D1 0.06113 -0.00012 -0.01068 0.00762 -0.00306 0.05807 D2 -3.02954 -0.00005 -0.01804 0.01033 -0.00771 -3.03725 D3 -3.10672 -0.00033 -0.01598 0.01163 -0.00435 -3.11107 D4 0.08579 -0.00026 -0.02334 0.01434 -0.00900 0.07679 D5 3.11657 -0.00005 0.00486 -0.00510 -0.00024 3.11633 D6 -0.05369 0.00004 0.00804 -0.00558 0.00247 -0.05122 D7 0.00005 0.00014 0.00990 -0.00892 0.00098 0.00103 D8 3.11298 0.00023 0.01308 -0.00941 0.00368 3.11666 D9 0.19263 -0.00050 -0.00526 -0.01206 -0.01732 0.17531 D10 -3.13763 0.00008 -0.00075 -0.00158 -0.00233 -3.13996 D11 -2.97578 -0.00071 -0.01066 -0.00797 -0.01863 -2.99441 D12 -0.02286 -0.00013 -0.00615 0.00251 -0.00364 -0.02650 D13 -0.03523 0.00012 0.00666 -0.00465 0.00201 -0.03322 D14 3.12228 0.00003 0.00585 -0.00619 -0.00033 3.12195 D15 3.05738 0.00008 0.01376 -0.00711 0.00664 3.06402 D16 -0.06829 -0.00001 0.01295 -0.00865 0.00430 -0.06399 D17 -0.03661 -0.00087 0.00184 -0.00982 -0.00797 -0.04459 D18 3.09623 -0.00046 0.00661 -0.00124 0.00536 3.10160 D19 -3.12649 -0.00080 -0.00564 -0.00710 -0.01273 -3.13922 D20 0.00636 -0.00039 -0.00087 0.00149 0.00061 0.00696 D21 0.01692 0.00005 -0.00079 0.00006 -0.00073 0.01620 D22 -3.11646 -0.00005 -0.00211 -0.00031 -0.00242 -3.11888 D23 3.12904 0.00014 0.00248 -0.00045 0.00204 3.13109 D24 -0.00434 0.00004 0.00116 -0.00082 0.00034 -0.00399 D25 -0.00239 -0.00003 0.00068 -0.00089 -0.00022 -0.00260 D26 -3.13214 -0.00008 0.00000 -0.00201 -0.00200 -3.13414 D27 3.12274 0.00007 0.00151 0.00071 0.00222 3.12495 D28 -0.00701 0.00002 0.00083 -0.00040 0.00043 -0.00658 D29 0.01284 -0.00006 -0.00386 0.00338 -0.00048 0.01236 D30 -3.13688 0.00004 -0.00254 0.00374 0.00120 -3.13568 D31 -3.14043 -0.00001 -0.00319 0.00446 0.00128 -3.13915 D32 -0.00697 0.00009 -0.00187 0.00482 0.00295 -0.00401 D33 -1.21192 0.00070 -0.02219 0.01079 -0.01141 -1.22332 D34 -2.19815 0.00127 0.01648 0.02082 0.03731 -2.16084 D35 1.31712 -0.00090 0.00491 -0.00960 -0.00467 1.31245 D36 -1.81607 -0.00129 0.00035 -0.01781 -0.01748 -1.83355 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.090630 0.001800 NO RMS Displacement 0.020949 0.001200 NO Predicted change in Energy=-8.020448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800025 -0.588593 0.755103 2 6 0 -1.185800 0.844640 0.671657 3 1 0 -1.391464 -2.594953 0.146007 4 6 0 -1.678938 -1.547475 0.110327 5 6 0 -2.446774 1.167122 0.017751 6 6 0 -3.234794 0.214560 -0.535186 7 6 0 -2.835468 -1.172493 -0.492487 8 1 0 -2.731881 2.214936 -0.023276 9 1 0 -4.167176 0.483632 -1.022869 10 1 0 -3.479037 -1.920983 -0.946767 11 16 0 2.269606 -0.245467 -0.477284 12 8 0 3.411743 -0.343263 0.449781 13 8 0 1.717215 1.096732 -0.751779 14 6 0 -0.398496 1.853811 1.125747 15 1 0 0.551851 1.693372 1.619272 16 1 0 -0.709463 2.887336 1.007979 17 6 0 0.337583 -1.033136 1.371233 18 1 0 0.967231 -0.396660 1.982332 19 1 0 0.566573 -2.094440 1.398387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486587 0.000000 3 H 2.178596 3.485600 0.000000 4 C 1.451785 2.506091 1.086795 0.000000 5 C 2.517540 1.456587 3.909391 2.822620 0.000000 6 C 2.870192 2.460050 3.428594 2.437651 1.354285 7 C 2.457733 2.854025 2.125139 1.357041 2.425948 8 H 3.492523 2.179681 4.996039 3.909255 1.086684 9 H 3.955826 3.448238 4.306801 3.406003 2.123636 10 H 3.442199 3.940419 2.450786 2.120687 3.395918 11 S 3.325529 3.801082 4.394543 4.198989 4.948202 12 O 4.229940 4.753708 5.313491 5.242174 6.065487 13 O 3.383417 3.243026 4.909017 4.389637 4.235084 14 C 2.502787 1.358114 4.662337 3.773508 2.427888 15 H 2.789573 2.153544 4.933225 4.213837 3.439994 16 H 3.486292 2.124293 5.591388 4.627442 2.637791 17 C 1.367986 2.517170 2.632500 2.433266 3.798117 18 H 2.160121 2.809668 3.710529 3.439620 4.237974 19 H 2.132834 3.498163 2.377578 2.645863 4.650184 6 7 8 9 10 6 C 0.000000 7 C 1.444022 0.000000 8 H 2.125200 3.421339 0.000000 9 H 1.086081 2.190319 2.461031 0.000000 10 H 2.188515 1.086641 4.303127 2.502299 0.000000 11 S 5.523893 5.188583 5.592368 6.500878 6.006219 12 O 6.742238 6.372059 6.671752 7.764822 7.205720 13 O 5.034633 5.093480 4.644949 5.922452 6.012126 14 C 3.672932 4.209042 2.625900 4.549384 5.294726 15 H 4.600788 4.913923 3.708489 5.541985 5.991342 16 H 3.987780 4.822189 2.367654 4.675245 5.883155 17 C 4.237104 3.682544 4.681478 5.322139 4.552800 18 H 4.936446 4.602952 4.952406 6.014007 5.538274 19 H 4.849802 3.999910 5.609960 5.909088 4.679401 11 12 13 14 15 11 S 0.000000 12 O 1.474276 0.000000 13 O 1.477153 2.527599 0.000000 14 C 3.754390 4.449942 2.928226 0.000000 15 H 3.332466 3.700618 2.708494 1.082805 0.000000 16 H 4.571139 5.266184 3.491673 1.085700 1.841234 17 C 2.787499 3.282599 3.308610 2.989404 2.746139 18 H 2.787248 2.885689 3.204382 2.768315 2.161617 19 H 3.136425 3.472962 4.016313 4.073621 3.794276 16 17 18 19 16 H 0.000000 17 C 4.074108 0.000000 18 H 3.813830 1.083974 0.000000 19 H 5.157401 1.086067 1.839559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.719707 -0.559147 0.658154 2 6 0 -1.102119 0.868547 0.498799 3 1 0 -1.325400 -2.594449 0.171368 4 6 0 -1.610079 -1.549568 0.080240 5 6 0 -2.370671 1.158383 -0.155735 6 6 0 -3.168917 0.179116 -0.643513 7 6 0 -2.773355 -1.204828 -0.527627 8 1 0 -2.653054 2.203289 -0.252251 9 1 0 -4.106864 0.423764 -1.133386 10 1 0 -3.425221 -1.975328 -0.930355 11 16 0 2.334315 -0.298049 -0.631776 12 8 0 3.488368 -0.347659 0.284298 13 8 0 1.782482 1.028595 -0.974524 14 6 0 -0.305728 1.898746 0.884704 15 1 0 0.650595 1.762817 1.374027 16 1 0 -0.615032 2.925146 0.712723 17 6 0 0.424609 -0.972510 1.283499 18 1 0 1.064293 -0.304924 1.849302 19 1 0 0.650654 -2.031453 1.367664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8810608 0.5744178 0.5165097 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.0410739197 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004867 0.000892 -0.001493 Ang= 0.59 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200981395 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292328 -0.000040801 0.000023117 2 6 0.000429514 -0.000065273 0.000163632 3 1 0.000069068 -0.000056658 0.000027014 4 6 -0.000223129 0.000041484 -0.000155066 5 6 -0.000123289 0.000053070 -0.000132709 6 6 0.000065378 0.000171287 0.000044659 7 6 0.000133036 -0.000203668 0.000084289 8 1 -0.000048824 0.000096321 -0.000031088 9 1 -0.000039957 0.000004473 0.000032532 10 1 -0.000010999 0.000006621 -0.000063038 11 16 0.000030164 0.000268305 -0.000128494 12 8 -0.000680506 0.000398396 -0.000235153 13 8 0.000567592 -0.000685992 0.000231449 14 6 -0.000246808 -0.000327061 0.000511934 15 1 -0.000048726 0.000256549 -0.000450284 16 1 0.000089088 0.000111865 0.000051356 17 6 0.000055820 -0.000114452 -0.000041764 18 1 -0.000256700 -0.000036617 -0.000081765 19 1 -0.000053048 0.000122151 0.000149379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685992 RMS 0.000229918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001048136 RMS 0.000220217 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -7.06D-05 DEPred=-8.02D-05 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.5313D+00 3.1688D-01 Trust test= 8.80D-01 RLast= 1.06D-01 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00279 0.00916 0.01387 0.01618 0.01711 Eigenvalues --- 0.01780 0.01983 0.02049 0.02074 0.02190 Eigenvalues --- 0.02408 0.02517 0.02587 0.02968 0.03436 Eigenvalues --- 0.05318 0.11074 0.14455 0.15935 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16214 0.17599 Eigenvalues --- 0.21955 0.22383 0.23393 0.24434 0.25582 Eigenvalues --- 0.26257 0.31510 0.33606 0.34254 0.34781 Eigenvalues --- 0.34827 0.34929 0.34976 0.34991 0.35626 Eigenvalues --- 0.35934 0.35969 0.36217 0.39038 0.41436 Eigenvalues --- 0.53118 0.53772 0.56288 0.56895 0.71290 Eigenvalues --- 1.17593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.53900515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12278 -0.02770 -0.35795 0.26287 Iteration 1 RMS(Cart)= 0.00734959 RMS(Int)= 0.00003305 Iteration 2 RMS(Cart)= 0.00007114 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80924 0.00008 0.00014 0.00044 0.00058 2.80983 R2 2.74348 0.00010 0.00029 0.00017 0.00046 2.74394 R3 2.58512 -0.00019 -0.00036 -0.00024 -0.00061 2.58451 R4 2.75255 0.00017 0.00017 0.00041 0.00058 2.75313 R5 2.56646 -0.00016 -0.00006 0.00001 -0.00005 2.56641 R6 2.05375 0.00007 0.00003 0.00013 0.00016 2.05390 R7 2.56444 -0.00009 -0.00014 -0.00019 -0.00033 2.56410 R8 2.55923 -0.00006 -0.00006 -0.00016 -0.00022 2.55901 R9 2.05354 0.00011 0.00004 0.00016 0.00020 2.05373 R10 2.72881 0.00019 0.00018 0.00032 0.00050 2.72931 R11 2.05239 0.00002 -0.00001 0.00004 0.00003 2.05243 R12 2.05345 0.00003 -0.00001 0.00004 0.00003 2.05349 R13 2.78598 -0.00070 0.00011 -0.00102 -0.00092 2.78506 R14 2.79141 -0.00092 -0.00009 -0.00106 -0.00115 2.79027 R15 5.11831 0.00008 0.03208 -0.01489 0.01719 5.13550 R16 2.04620 -0.00042 -0.00002 -0.00050 -0.00052 2.04568 R17 2.05167 0.00008 0.00015 0.00020 0.00035 2.05202 R18 2.04841 -0.00022 0.00002 -0.00036 -0.00033 2.04808 R19 2.05237 -0.00013 0.00000 -0.00017 -0.00017 2.05220 A1 2.04288 0.00000 -0.00001 0.00000 -0.00001 2.04288 A2 2.15842 -0.00009 -0.00009 0.00025 0.00015 2.15857 A3 2.08156 0.00009 0.00016 -0.00023 -0.00008 2.08149 A4 2.05252 0.00001 -0.00023 -0.00020 -0.00042 2.05210 A5 2.14981 0.00014 0.00048 0.00167 0.00215 2.15195 A6 2.07995 -0.00016 -0.00027 -0.00139 -0.00167 2.07829 A7 2.05090 -0.00006 -0.00023 -0.00034 -0.00057 2.05034 A8 2.13026 0.00000 0.00013 -0.00005 0.00008 2.13034 A9 2.10173 0.00006 0.00010 0.00038 0.00047 2.10220 A10 2.13093 -0.00007 0.00017 -0.00014 0.00003 2.13096 A11 2.04604 0.00007 0.00000 0.00016 0.00016 2.04620 A12 2.10614 0.00000 -0.00017 -0.00003 -0.00020 2.10594 A13 2.09744 0.00006 0.00003 0.00019 0.00022 2.09767 A14 2.10436 -0.00004 -0.00019 0.00003 -0.00016 2.10420 A15 2.08134 -0.00003 0.00016 -0.00022 -0.00006 2.08128 A16 2.11091 0.00000 -0.00015 -0.00002 -0.00016 2.11075 A17 2.09453 0.00003 -0.00001 0.00030 0.00028 2.09482 A18 2.07772 -0.00003 0.00016 -0.00028 -0.00012 2.07760 A19 2.05651 -0.00105 -0.00030 -0.00208 -0.00238 2.05413 A20 1.77050 -0.00040 0.00097 -0.00387 -0.00290 1.76760 A21 2.15446 -0.00008 0.00106 0.00221 0.00329 2.15775 A22 2.10024 0.00017 -0.00085 -0.00032 -0.00115 2.09909 A23 2.02848 -0.00010 -0.00028 -0.00188 -0.00213 2.02635 A24 1.58207 -0.00006 0.00148 0.00067 0.00215 1.58421 A25 2.14856 -0.00024 -0.00043 -0.00098 -0.00141 2.14715 A26 2.09919 0.00016 -0.00009 0.00083 0.00074 2.09993 A27 2.02329 0.00005 0.00068 -0.00011 0.00058 2.02387 D1 0.05807 0.00004 0.00028 0.00495 0.00523 0.06331 D2 -3.03725 0.00007 0.00076 0.00289 0.00365 -3.03360 D3 -3.11107 0.00013 0.00240 0.00588 0.00828 -3.10279 D4 0.07679 0.00016 0.00288 0.00381 0.00669 0.08348 D5 3.11633 0.00000 -0.00026 -0.00242 -0.00268 3.11366 D6 -0.05122 -0.00002 -0.00005 -0.00310 -0.00316 -0.05438 D7 0.00103 -0.00008 -0.00228 -0.00331 -0.00558 -0.00456 D8 3.11666 -0.00010 -0.00207 -0.00399 -0.00606 3.11059 D9 0.17531 0.00003 -0.00372 -0.00134 -0.00506 0.17025 D10 -3.13996 -0.00018 -0.00257 -0.00313 -0.00570 3.13753 D11 -2.99441 0.00012 -0.00156 -0.00039 -0.00195 -2.99636 D12 -0.02650 -0.00009 -0.00041 -0.00218 -0.00259 -0.02908 D13 -0.03322 -0.00003 -0.00006 -0.00385 -0.00391 -0.03713 D14 3.12195 -0.00001 -0.00047 -0.00260 -0.00307 3.11888 D15 3.06402 -0.00005 -0.00050 -0.00179 -0.00229 3.06173 D16 -0.06399 -0.00003 -0.00091 -0.00054 -0.00145 -0.06545 D17 -0.04459 0.00030 0.00189 0.00476 0.00664 -0.03795 D18 3.10160 0.00001 -0.00054 0.00268 0.00214 3.10374 D19 -3.13922 0.00033 0.00238 0.00263 0.00500 -3.13422 D20 0.00696 0.00004 -0.00005 0.00055 0.00050 0.00747 D21 0.01620 -0.00002 -0.00041 -0.00017 -0.00058 0.01561 D22 -3.11888 -0.00001 -0.00052 0.00003 -0.00048 -3.11936 D23 3.13109 -0.00004 -0.00020 -0.00089 -0.00109 3.12999 D24 -0.00399 -0.00003 -0.00030 -0.00068 -0.00099 -0.00498 D25 -0.00260 -0.00001 -0.00040 0.00059 0.00019 -0.00241 D26 -3.13414 -0.00001 -0.00063 0.00063 0.00001 -3.13413 D27 3.12495 -0.00003 0.00002 -0.00070 -0.00067 3.12428 D28 -0.00658 -0.00003 -0.00020 -0.00065 -0.00086 -0.00744 D29 0.01236 0.00004 0.00065 0.00155 0.00220 0.01456 D30 -3.13568 0.00003 0.00075 0.00135 0.00210 -3.13358 D31 -3.13915 0.00003 0.00087 0.00151 0.00238 -3.13677 D32 -0.00401 0.00002 0.00097 0.00131 0.00228 -0.00173 D33 -1.22332 0.00051 -0.00271 0.01182 0.00911 -1.21422 D34 -2.16084 0.00030 0.00677 -0.00636 0.00041 -2.16043 D35 1.31245 -0.00023 -0.00674 -0.00593 -0.01268 1.29977 D36 -1.83355 0.00005 -0.00444 -0.00393 -0.00835 -1.84191 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.026715 0.001800 NO RMS Displacement 0.007353 0.001200 NO Predicted change in Energy=-1.052814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797711 -0.588170 0.754548 2 6 0 -1.184069 0.845327 0.672859 3 1 0 -1.384974 -2.593450 0.138177 4 6 0 -1.674709 -1.546406 0.105667 5 6 0 -2.447152 1.167386 0.022134 6 6 0 -3.233851 0.215177 -0.533000 7 6 0 -2.831586 -1.171471 -0.496113 8 1 0 -2.734541 2.214820 -0.015297 9 1 0 -4.167651 0.484100 -1.018084 10 1 0 -3.473493 -1.919243 -0.953954 11 16 0 2.267016 -0.254930 -0.478308 12 8 0 3.405151 -0.338894 0.454249 13 8 0 1.712817 1.083104 -0.765916 14 6 0 -0.398609 1.856214 1.126249 15 1 0 0.555460 1.701668 1.613831 16 1 0 -0.714004 2.888761 1.009986 17 6 0 0.336530 -1.033720 1.375424 18 1 0 0.963965 -0.396400 1.987605 19 1 0 0.563900 -2.095192 1.405869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486896 0.000000 3 H 2.178517 3.485891 0.000000 4 C 1.452029 2.506556 1.086878 0.000000 5 C 2.517749 1.456895 3.909677 2.822820 0.000000 6 C 2.870179 2.460243 3.428879 2.437621 1.354169 7 C 2.457853 2.854520 2.125332 1.356865 2.426236 8 H 3.492954 2.180145 4.996433 3.909565 1.086790 9 H 3.955816 3.448411 4.307150 3.405955 2.123453 10 H 3.442462 3.940918 2.451370 2.120714 3.396087 11 S 3.320171 3.800755 4.380156 4.188810 4.949424 12 O 4.220944 4.744587 5.303605 5.233027 6.058469 13 O 3.377532 3.243233 4.891906 4.375993 4.234793 14 C 2.504488 1.358087 4.663551 3.774631 2.426948 15 H 2.795138 2.155158 4.938712 4.218791 3.440150 16 H 3.487306 2.123732 5.591501 4.627251 2.634916 17 C 1.367664 2.517268 2.631942 2.433149 3.798045 18 H 2.158867 2.807934 3.710111 3.439012 4.236061 19 H 2.132913 3.498478 2.377691 2.646329 4.650330 6 7 8 9 10 6 C 0.000000 7 C 1.444289 0.000000 8 H 2.125065 3.421632 0.000000 9 H 1.086097 2.190533 2.460646 0.000000 10 H 2.188693 1.086658 4.303209 2.502404 0.000000 11 S 5.521189 5.180358 5.597286 6.499420 5.995800 12 O 6.734835 6.363431 6.666164 7.758377 7.196963 13 O 5.027631 5.080108 4.650076 5.916274 5.995603 14 C 3.672153 4.209312 2.624557 4.548245 5.294925 15 H 4.601893 4.917201 3.706951 5.542312 5.994746 16 H 3.984782 4.820577 2.363889 4.671524 5.881219 17 C 4.236679 3.682199 4.681730 5.321683 4.552629 18 H 4.934484 4.601717 4.950660 6.011899 5.537405 19 H 4.849735 4.000015 5.610314 5.908965 4.679772 11 12 13 14 15 11 S 0.000000 12 O 1.473792 0.000000 13 O 1.476546 2.524851 0.000000 14 C 3.759932 4.442823 2.938726 0.000000 15 H 3.336876 3.691783 2.717590 1.082529 0.000000 16 H 4.580861 5.262512 3.507662 1.085884 1.839934 17 C 2.787403 3.278381 3.310657 2.992363 2.754471 18 H 2.792612 2.883379 3.214279 2.769984 2.169901 19 H 3.136446 3.473164 4.017241 4.076545 3.802560 16 17 18 19 16 H 0.000000 17 C 4.077134 0.000000 18 H 3.816228 1.083797 0.000000 19 H 5.160382 1.085977 1.839663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.715740 -0.555372 0.660363 2 6 0 -1.101425 0.871290 0.496830 3 1 0 -1.313390 -2.593189 0.174512 4 6 0 -1.602278 -1.549476 0.082267 5 6 0 -2.372515 1.155772 -0.155813 6 6 0 -3.167531 0.173194 -0.641880 7 6 0 -2.766469 -1.209455 -0.526112 8 1 0 -2.659121 2.199573 -0.253023 9 1 0 -4.107266 0.414037 -1.130245 10 1 0 -3.415191 -1.982357 -0.929360 11 16 0 2.333018 -0.303624 -0.630077 12 8 0 3.483135 -0.333103 0.291022 13 8 0 1.776703 1.015588 -0.991163 14 6 0 -0.308908 1.906267 0.877803 15 1 0 0.651264 1.779701 1.361456 16 1 0 -0.624565 2.930479 0.703179 17 6 0 0.425983 -0.964673 1.292381 18 1 0 1.062118 -0.292626 1.856562 19 1 0 0.652467 -2.022790 1.384249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8782410 0.5752906 0.5176728 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.1918299965 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002808 -0.000051 -0.000589 Ang= 0.33 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.200997741 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019507 0.000028063 0.000016125 2 6 0.000287783 -0.000054116 0.000195292 3 1 0.000017689 -0.000019215 0.000004788 4 6 -0.000071241 0.000046227 -0.000051026 5 6 -0.000089249 0.000007947 -0.000102394 6 6 0.000023342 0.000058218 0.000020425 7 6 0.000038836 -0.000061885 0.000027879 8 1 -0.000000487 0.000026066 -0.000021386 9 1 -0.000015390 -0.000007780 -0.000002751 10 1 -0.000012175 0.000003325 -0.000022354 11 16 0.000001627 0.000317379 -0.000034582 12 8 -0.000192222 0.000046138 0.000002882 13 8 0.000203600 -0.000313614 -0.000058520 14 6 -0.000276891 -0.000091903 0.000192417 15 1 0.000108523 -0.000122954 -0.000278727 16 1 0.000054552 0.000013382 0.000052940 17 6 0.000046745 0.000049472 0.000017632 18 1 -0.000124232 -0.000002230 0.000021654 19 1 0.000018698 0.000077481 0.000019707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317379 RMS 0.000111720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000407292 RMS 0.000112359 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.63D-05 DEPred=-1.05D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.5313D+00 9.9404D-02 Trust test= 1.55D+00 RLast= 3.31D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00268 0.00750 0.01404 0.01614 0.01714 Eigenvalues --- 0.01783 0.01983 0.02014 0.02049 0.02191 Eigenvalues --- 0.02258 0.02424 0.02628 0.02994 0.03411 Eigenvalues --- 0.04830 0.10829 0.14720 0.15768 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16059 0.17926 Eigenvalues --- 0.21933 0.22252 0.22536 0.24416 0.25920 Eigenvalues --- 0.27218 0.31482 0.33866 0.34624 0.34790 Eigenvalues --- 0.34840 0.34867 0.34938 0.34989 0.35783 Eigenvalues --- 0.35945 0.36062 0.36206 0.38969 0.41677 Eigenvalues --- 0.53116 0.53198 0.55846 0.57206 0.70641 Eigenvalues --- 1.17577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.92160596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39913 -0.36230 0.02075 -0.13649 0.07891 Iteration 1 RMS(Cart)= 0.00693312 RMS(Int)= 0.00003919 Iteration 2 RMS(Cart)= 0.00005726 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80983 -0.00021 0.00015 -0.00070 -0.00055 2.80928 R2 2.74394 0.00002 0.00021 0.00010 0.00031 2.74425 R3 2.58451 -0.00006 -0.00025 -0.00023 -0.00048 2.58403 R4 2.75313 0.00011 0.00018 0.00037 0.00055 2.75369 R5 2.56641 -0.00021 0.00005 -0.00031 -0.00027 2.56615 R6 2.05390 0.00002 0.00005 0.00007 0.00012 2.05402 R7 2.56410 -0.00001 -0.00013 -0.00007 -0.00020 2.56391 R8 2.55901 -0.00001 -0.00006 -0.00002 -0.00009 2.55892 R9 2.05373 0.00003 0.00007 0.00006 0.00013 2.05386 R10 2.72931 0.00007 0.00017 0.00020 0.00037 2.72968 R11 2.05243 0.00001 0.00000 0.00004 0.00004 2.05247 R12 2.05349 0.00001 0.00000 0.00004 0.00004 2.05353 R13 2.78506 -0.00015 -0.00023 -0.00032 -0.00055 2.78451 R14 2.79027 -0.00041 -0.00029 -0.00053 -0.00082 2.78944 R15 5.13550 0.00007 0.00942 -0.00460 0.00482 5.14032 R16 2.04568 -0.00005 -0.00017 0.00008 -0.00009 2.04559 R17 2.05202 -0.00001 0.00020 0.00000 0.00020 2.05222 R18 2.04808 -0.00006 -0.00009 -0.00009 -0.00019 2.04789 R19 2.05220 -0.00007 -0.00003 -0.00017 -0.00021 2.05199 A1 2.04288 0.00004 -0.00001 0.00019 0.00018 2.04305 A2 2.15857 -0.00028 0.00001 -0.00122 -0.00120 2.15736 A3 2.08149 0.00024 0.00005 0.00099 0.00104 2.08253 A4 2.05210 0.00004 -0.00022 0.00003 -0.00020 2.05190 A5 2.15195 -0.00017 0.00092 -0.00039 0.00053 2.15249 A6 2.07829 0.00013 -0.00070 0.00030 -0.00041 2.07788 A7 2.05034 0.00000 -0.00027 -0.00003 -0.00030 2.05003 A8 2.13034 -0.00003 0.00006 -0.00016 -0.00010 2.13024 A9 2.10220 0.00002 0.00020 0.00018 0.00038 2.10259 A10 2.13096 -0.00006 0.00007 -0.00021 -0.00015 2.13081 A11 2.04620 0.00003 0.00008 0.00013 0.00021 2.04641 A12 2.10594 0.00002 -0.00015 0.00007 -0.00008 2.10585 A13 2.09767 0.00000 0.00007 0.00007 0.00014 2.09780 A14 2.10420 0.00001 -0.00014 0.00006 -0.00008 2.10413 A15 2.08128 -0.00001 0.00007 -0.00014 -0.00006 2.08121 A16 2.11075 -0.00001 -0.00012 -0.00004 -0.00016 2.11059 A17 2.09482 0.00002 0.00007 0.00016 0.00023 2.09505 A18 2.07760 -0.00001 0.00004 -0.00011 -0.00007 2.07753 A19 2.05413 -0.00014 -0.00085 -0.00016 -0.00101 2.05312 A20 1.76760 -0.00035 -0.00076 -0.00516 -0.00592 1.76168 A21 2.15775 -0.00016 0.00181 0.00000 0.00181 2.15956 A22 2.09909 0.00016 -0.00094 0.00051 -0.00042 2.09867 A23 2.02635 0.00000 -0.00089 -0.00051 -0.00140 2.02495 A24 1.58421 0.00025 0.00093 0.00225 0.00318 1.58739 A25 2.14715 -0.00013 -0.00066 -0.00084 -0.00149 2.14566 A26 2.09993 0.00010 0.00012 0.00078 0.00090 2.10083 A27 2.02387 0.00002 0.00049 0.00028 0.00076 2.02463 D1 0.06331 0.00003 0.00317 0.00228 0.00545 0.06876 D2 -3.03360 0.00005 0.00329 0.00410 0.00739 -3.02621 D3 -3.10279 0.00006 0.00526 0.00074 0.00599 -3.09680 D4 0.08348 0.00009 0.00538 0.00255 0.00793 0.09141 D5 3.11366 -0.00001 -0.00161 -0.00164 -0.00325 3.11040 D6 -0.05438 -0.00002 -0.00205 -0.00197 -0.00402 -0.05839 D7 -0.00456 -0.00003 -0.00360 -0.00014 -0.00374 -0.00829 D8 3.11059 -0.00004 -0.00403 -0.00046 -0.00450 3.10610 D9 0.17025 0.00006 -0.00238 0.00087 -0.00151 0.16874 D10 3.13753 -0.00002 -0.00266 0.00243 -0.00023 3.13729 D11 -2.99636 0.00009 -0.00026 -0.00072 -0.00097 -2.99733 D12 -0.02908 0.00001 -0.00053 0.00084 0.00030 -0.02878 D13 -0.03713 -0.00002 -0.00222 -0.00139 -0.00361 -0.04074 D14 3.11888 0.00001 -0.00190 -0.00010 -0.00200 3.11688 D15 3.06173 -0.00005 -0.00229 -0.00315 -0.00544 3.05629 D16 -0.06545 -0.00002 -0.00198 -0.00185 -0.00383 -0.06928 D17 -0.03795 0.00019 0.00264 0.00084 0.00348 -0.03447 D18 3.10374 0.00008 0.00018 0.00136 0.00154 3.10528 D19 -3.13422 0.00022 0.00275 0.00269 0.00544 -3.12878 D20 0.00747 0.00011 0.00029 0.00321 0.00350 0.01097 D21 0.01561 0.00000 -0.00023 0.00063 0.00040 0.01601 D22 -3.11936 0.00000 -0.00010 0.00006 -0.00004 -3.11941 D23 3.12999 -0.00002 -0.00069 0.00029 -0.00040 3.12960 D24 -0.00498 -0.00001 -0.00056 -0.00028 -0.00084 -0.00582 D25 -0.00241 -0.00001 -0.00006 0.00004 -0.00002 -0.00244 D26 -3.13413 0.00001 -0.00014 0.00067 0.00054 -3.13360 D27 3.12428 -0.00003 -0.00038 -0.00130 -0.00168 3.12260 D28 -0.00744 -0.00002 -0.00045 -0.00067 -0.00112 -0.00856 D29 0.01456 0.00001 0.00137 0.00038 0.00175 0.01632 D30 -3.13358 0.00001 0.00124 0.00096 0.00220 -3.13139 D31 -3.13677 0.00000 0.00144 -0.00024 0.00120 -3.13557 D32 -0.00173 0.00000 0.00131 0.00033 0.00164 -0.00009 D33 -1.21422 0.00030 0.00526 0.00960 0.01486 -1.19935 D34 -2.16043 0.00004 0.00022 -0.00508 -0.00486 -2.16530 D35 1.29977 0.00005 -0.00675 0.00112 -0.00563 1.29414 D36 -1.84191 0.00015 -0.00439 0.00062 -0.00377 -1.84568 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.025976 0.001800 NO RMS Displacement 0.006933 0.001200 NO Predicted change in Energy=-6.537171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797475 -0.588787 0.754582 2 6 0 -1.183335 0.844627 0.674378 3 1 0 -1.381286 -2.592775 0.130748 4 6 0 -1.672820 -1.546063 0.101693 5 6 0 -2.448257 1.167239 0.026850 6 6 0 -3.234510 0.215737 -0.530016 7 6 0 -2.830240 -1.170666 -0.498521 8 1 0 -2.736588 2.214572 -0.008018 9 1 0 -4.169320 0.485020 -1.013001 10 1 0 -3.471010 -1.917473 -0.959571 11 16 0 2.268749 -0.259290 -0.477905 12 8 0 3.397565 -0.328848 0.466625 13 8 0 1.709602 1.073075 -0.779662 14 6 0 -0.395891 1.855539 1.123832 15 1 0 0.561909 1.703202 1.604640 16 1 0 -0.712798 2.887964 1.009618 17 6 0 0.334914 -1.034004 1.378506 18 1 0 0.959435 -0.395363 1.992113 19 1 0 0.563845 -2.095027 1.409036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486606 0.000000 3 H 2.178525 3.485750 0.000000 4 C 1.452195 2.506584 1.086942 0.000000 5 C 2.517599 1.457189 3.909851 2.822926 0.000000 6 C 2.869946 2.460363 3.429109 2.437595 1.354123 7 C 2.457841 2.854714 2.125522 1.356761 2.426463 8 H 3.492928 2.180598 4.996668 3.909733 1.086856 9 H 3.955597 3.448574 4.307449 3.405929 2.123386 10 H 3.442603 3.941121 2.451892 2.120781 3.396248 11 S 3.321042 3.803061 4.374742 4.186608 4.953778 12 O 4.212938 4.733376 5.298641 5.227198 6.050233 13 O 3.376555 3.245844 4.880665 4.367774 4.236404 14 C 2.504465 1.357947 4.663123 3.774416 2.426795 15 H 2.797094 2.156019 4.940018 4.220259 3.440608 16 H 3.487121 2.123444 5.590866 4.626723 2.634112 17 C 1.367408 2.515976 2.632871 2.433815 3.797169 18 H 2.157690 2.804544 3.711102 3.438978 4.232771 19 H 2.133133 3.497703 2.380190 2.648240 4.650331 6 7 8 9 10 6 C 0.000000 7 C 1.444485 0.000000 8 H 2.125030 3.421870 0.000000 9 H 1.086120 2.190689 2.460499 0.000000 10 H 2.188843 1.086680 4.303327 2.502492 0.000000 11 S 5.523968 5.179838 5.603052 6.503003 5.993864 12 O 6.728617 6.358123 6.657485 7.753026 7.192710 13 O 5.024101 5.071841 4.654789 5.912865 5.984520 14 C 3.671773 4.209037 2.624662 4.547871 5.294576 15 H 4.602402 4.918239 3.707054 5.542611 5.995740 16 H 3.983755 4.819804 2.363211 4.670403 5.880277 17 C 4.236165 3.682405 4.680793 5.321171 4.553260 18 H 4.931911 4.600651 4.947006 6.009152 5.536976 19 H 4.850468 4.001628 5.610128 5.909801 4.682080 11 12 13 14 15 11 S 0.000000 12 O 1.473500 0.000000 13 O 1.476110 2.523458 0.000000 14 C 3.760103 4.426486 2.944256 0.000000 15 H 3.331917 3.669502 2.720139 1.082481 0.000000 16 H 4.583400 5.247648 3.516158 1.085991 1.839183 17 C 2.790370 3.272400 3.314700 2.991387 2.755895 18 H 2.798895 2.876807 3.225182 2.767197 2.170745 19 H 3.136427 3.469509 4.017465 4.075464 3.803262 16 17 18 19 16 H 0.000000 17 C 4.076225 0.000000 18 H 3.813383 1.083699 0.000000 19 H 5.159413 1.085868 1.839926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714838 -0.554448 0.661192 2 6 0 -1.100308 0.871932 0.497333 3 1 0 -1.308930 -2.592205 0.170709 4 6 0 -1.599784 -1.548781 0.080637 5 6 0 -2.373448 1.156064 -0.152114 6 6 0 -3.168019 0.173287 -0.638382 7 6 0 -2.764747 -1.209226 -0.526294 8 1 0 -2.661175 2.199741 -0.248069 9 1 0 -4.108931 0.413798 -1.124691 10 1 0 -3.412364 -1.982024 -0.931571 11 16 0 2.334968 -0.307627 -0.629962 12 8 0 3.476236 -0.320521 0.301995 13 8 0 1.773166 1.004472 -1.006358 14 6 0 -0.305921 1.907339 0.872703 15 1 0 0.658067 1.783373 1.349279 16 1 0 -0.623297 2.931267 0.698867 17 6 0 0.425343 -0.962170 1.296451 18 1 0 1.058644 -0.287837 1.860904 19 1 0 0.653604 -2.019672 1.389713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8776313 0.5755135 0.5183751 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2670517953 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.74D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001336 -0.000030 -0.000057 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201005692 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005221 -0.000069411 -0.000089546 2 6 0.000083995 0.000103126 0.000009719 3 1 -0.000023208 0.000007120 -0.000000476 4 6 0.000030113 -0.000005244 0.000063615 5 6 -0.000059019 -0.000008605 -0.000022500 6 6 0.000013878 0.000019710 0.000021138 7 6 0.000015617 0.000017002 -0.000010444 8 1 0.000017996 -0.000018489 0.000007514 9 1 0.000008096 -0.000013687 -0.000021799 10 1 -0.000010136 0.000004147 0.000015673 11 16 -0.000166101 0.000251035 0.000186835 12 8 0.000158942 -0.000100947 0.000062747 13 8 0.000046193 -0.000039378 -0.000243458 14 6 -0.000275350 0.000226732 0.000150529 15 1 0.000107279 -0.000303660 -0.000218245 16 1 0.000032971 -0.000042135 0.000021376 17 6 0.000009665 0.000027985 0.000001254 18 1 -0.000017701 -0.000057804 0.000053342 19 1 0.000021548 0.000002502 0.000012725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303660 RMS 0.000101237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000528860 RMS 0.000088339 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.95D-06 DEPred=-6.54D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.5313D+00 8.2542D-02 Trust test= 1.22D+00 RLast= 2.75D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00256 0.00547 0.01414 0.01580 0.01700 Eigenvalues --- 0.01776 0.01952 0.01990 0.02049 0.02145 Eigenvalues --- 0.02197 0.02433 0.02625 0.03045 0.03412 Eigenvalues --- 0.05637 0.09469 0.14805 0.15877 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16050 0.17775 Eigenvalues --- 0.21770 0.22009 0.22454 0.24406 0.26134 Eigenvalues --- 0.26933 0.32144 0.33935 0.34447 0.34786 Eigenvalues --- 0.34834 0.34934 0.34990 0.35454 0.35789 Eigenvalues --- 0.35996 0.36045 0.36214 0.41468 0.42815 Eigenvalues --- 0.53138 0.53698 0.56326 0.57188 0.72779 Eigenvalues --- 1.17494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.75302185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13393 0.13325 -0.31942 0.05605 -0.00381 Iteration 1 RMS(Cart)= 0.00760280 RMS(Int)= 0.00004982 Iteration 2 RMS(Cart)= 0.00007834 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80928 0.00009 0.00000 0.00005 0.00005 2.80932 R2 2.74425 -0.00004 0.00011 -0.00010 0.00000 2.74425 R3 2.58403 0.00005 -0.00014 0.00001 -0.00012 2.58390 R4 2.75369 0.00002 0.00019 0.00008 0.00027 2.75396 R5 2.56615 -0.00008 -0.00005 -0.00005 -0.00010 2.56604 R6 2.05402 -0.00001 0.00005 0.00000 0.00005 2.05407 R7 2.56391 0.00000 -0.00008 0.00001 -0.00007 2.56383 R8 2.55892 -0.00003 -0.00005 0.00001 -0.00004 2.55888 R9 2.05386 -0.00002 0.00006 -0.00002 0.00004 2.05390 R10 2.72968 -0.00001 0.00015 -0.00003 0.00012 2.72980 R11 2.05247 0.00000 0.00001 0.00000 0.00002 2.05249 R12 2.05353 0.00000 0.00002 0.00000 0.00001 2.05354 R13 2.78451 0.00017 -0.00035 0.00044 0.00009 2.78460 R14 2.78944 -0.00009 -0.00040 0.00017 -0.00022 2.78922 R15 5.14032 -0.00001 -0.00034 -0.00716 -0.00749 5.13282 R16 2.04559 0.00006 -0.00017 0.00008 -0.00008 2.04551 R17 2.05222 -0.00005 0.00009 -0.00003 0.00006 2.05229 R18 2.04789 -0.00001 -0.00012 -0.00006 -0.00019 2.04770 R19 2.05199 0.00000 -0.00007 -0.00003 -0.00010 2.05189 A1 2.04305 -0.00001 0.00002 0.00003 0.00004 2.04309 A2 2.15736 0.00004 -0.00015 -0.00023 -0.00038 2.15699 A3 2.08253 -0.00003 0.00016 0.00024 0.00039 2.08292 A4 2.05190 -0.00001 -0.00008 -0.00006 -0.00015 2.05175 A5 2.15249 -0.00001 0.00045 0.00010 0.00055 2.15304 A6 2.07788 0.00001 -0.00038 -0.00007 -0.00045 2.07743 A7 2.05003 0.00002 -0.00015 0.00010 -0.00005 2.04998 A8 2.13024 -0.00001 -0.00003 -0.00005 -0.00008 2.13015 A9 2.10259 -0.00002 0.00017 -0.00006 0.00011 2.10270 A10 2.13081 -0.00001 -0.00006 -0.00007 -0.00013 2.13068 A11 2.04641 -0.00001 0.00007 0.00009 0.00016 2.04657 A12 2.10585 0.00002 -0.00002 -0.00003 -0.00005 2.10580 A13 2.09780 0.00000 0.00006 0.00003 0.00009 2.09789 A14 2.10413 0.00002 -0.00001 -0.00007 -0.00008 2.10404 A15 2.08121 -0.00002 -0.00005 0.00004 -0.00001 2.08120 A16 2.11059 0.00003 -0.00004 0.00003 -0.00001 2.11058 A17 2.09505 -0.00001 0.00011 -0.00009 0.00002 2.09507 A18 2.07753 -0.00002 -0.00008 0.00007 -0.00001 2.07752 A19 2.05312 0.00027 -0.00068 0.00024 -0.00045 2.05267 A20 1.76168 -0.00053 -0.00145 -0.00678 -0.00823 1.75345 A21 2.15956 -0.00012 0.00079 -0.00026 0.00053 2.16009 A22 2.09867 0.00009 -0.00014 0.00014 -0.00001 2.09866 A23 2.02495 0.00004 -0.00065 0.00012 -0.00053 2.02443 A24 1.58739 0.00034 0.00052 0.00247 0.00299 1.59038 A25 2.14566 0.00004 -0.00053 -0.00040 -0.00093 2.14473 A26 2.10083 0.00000 0.00032 -0.00001 0.00031 2.10114 A27 2.02463 -0.00005 0.00009 0.00036 0.00044 2.02508 D1 0.06876 0.00000 0.00242 0.00192 0.00434 0.07310 D2 -3.02621 -0.00001 0.00258 0.00282 0.00540 -3.02081 D3 -3.09680 0.00004 0.00340 0.00387 0.00727 -3.08953 D4 0.09141 0.00003 0.00356 0.00477 0.00833 0.09974 D5 3.11040 0.00002 -0.00120 -0.00047 -0.00167 3.10873 D6 -0.05839 0.00001 -0.00161 -0.00116 -0.00277 -0.06116 D7 -0.00829 -0.00002 -0.00213 -0.00233 -0.00446 -0.01276 D8 3.10610 -0.00003 -0.00254 -0.00302 -0.00556 3.10053 D9 0.16874 0.00003 -0.00055 -0.00002 -0.00057 0.16818 D10 3.13729 -0.00002 -0.00138 -0.00038 -0.00176 3.13554 D11 -2.99733 0.00008 0.00045 0.00198 0.00243 -2.99491 D12 -0.02878 0.00002 -0.00038 0.00162 0.00124 -0.02754 D13 -0.04074 -0.00001 -0.00172 -0.00169 -0.00340 -0.04414 D14 3.11688 0.00000 -0.00114 -0.00069 -0.00183 3.11504 D15 3.05629 -0.00001 -0.00185 -0.00254 -0.00438 3.05191 D16 -0.06928 0.00001 -0.00127 -0.00154 -0.00282 -0.07209 D17 -0.03447 0.00009 0.00258 0.00182 0.00440 -0.03007 D18 3.10528 0.00004 0.00043 0.00097 0.00140 3.10668 D19 -3.12878 0.00008 0.00274 0.00273 0.00546 -3.12331 D20 0.01097 0.00004 0.00059 0.00188 0.00247 0.01344 D21 0.01601 -0.00001 -0.00005 0.00003 -0.00002 0.01600 D22 -3.11941 0.00000 0.00002 0.00038 0.00041 -3.11900 D23 3.12960 -0.00002 -0.00048 -0.00067 -0.00115 3.12845 D24 -0.00582 0.00000 -0.00040 -0.00032 -0.00073 -0.00655 D25 -0.00244 0.00001 0.00006 0.00057 0.00063 -0.00181 D26 -3.13360 0.00002 0.00019 0.00075 0.00094 -3.13266 D27 3.12260 0.00000 -0.00054 -0.00045 -0.00099 3.12161 D28 -0.00856 0.00000 -0.00041 -0.00028 -0.00068 -0.00924 D29 0.01632 0.00000 0.00089 0.00030 0.00119 0.01751 D30 -3.13139 -0.00002 0.00081 -0.00004 0.00077 -3.13062 D31 -3.13557 0.00000 0.00076 0.00013 0.00089 -3.13469 D32 -0.00009 -0.00002 0.00069 -0.00022 0.00047 0.00037 D33 -1.19935 -0.00011 0.00534 0.00520 0.01054 -1.18881 D34 -2.16530 -0.00015 -0.00275 -0.00734 -0.01009 -2.17539 D35 1.29414 0.00003 -0.00386 -0.00167 -0.00552 1.28862 D36 -1.84568 0.00007 -0.00179 -0.00085 -0.00264 -1.84832 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.036254 0.001800 NO RMS Displacement 0.007619 0.001200 NO Predicted change in Energy=-4.163110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796741 -0.590218 0.752912 2 6 0 -1.181626 0.843563 0.674137 3 1 0 -1.380257 -2.592904 0.124669 4 6 0 -1.672010 -1.546162 0.097970 5 6 0 -2.448494 1.167179 0.030604 6 6 0 -3.235234 0.216642 -0.527168 7 6 0 -2.830124 -1.169677 -0.500134 8 1 0 -2.737156 2.214520 -0.001808 9 1 0 -4.171021 0.486708 -1.007838 10 1 0 -3.471059 -1.915525 -0.962521 11 16 0 2.270904 -0.260244 -0.472193 12 8 0 3.395159 -0.309664 0.479098 13 8 0 1.702615 1.064043 -0.791355 14 6 0 -0.391915 1.854267 1.119899 15 1 0 0.569623 1.702446 1.593256 16 1 0 -0.709473 2.886758 1.007794 17 6 0 0.333119 -1.036727 1.380344 18 1 0 0.954973 -0.398464 1.996868 19 1 0 0.561205 -2.097861 1.411391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486630 0.000000 3 H 2.178515 3.485781 0.000000 4 C 1.452196 2.506637 1.086969 0.000000 5 C 2.517630 1.457332 3.910013 2.823063 0.000000 6 C 2.869821 2.460379 3.429195 2.437610 1.354100 7 C 2.457751 2.854749 2.125574 1.356723 2.426565 8 H 3.493046 2.180848 4.996848 3.909888 1.086876 9 H 3.955474 3.448603 4.307545 3.405940 2.123322 10 H 3.442546 3.941157 2.451994 2.120765 3.396321 11 S 3.319670 3.801634 4.373617 4.186316 4.956113 12 O 4.210191 4.723868 5.305036 5.229760 6.044046 13 O 3.371664 3.242703 4.869955 4.358000 4.232961 14 C 2.504810 1.357892 4.663114 3.774375 2.426556 15 H 2.798114 2.156231 4.940528 4.220694 3.440556 16 H 3.487398 2.123418 5.590756 4.626558 2.633638 17 C 1.367342 2.515685 2.633261 2.434040 3.796890 18 H 2.157012 2.803088 3.711334 3.438614 4.230960 19 H 2.133213 3.497567 2.381176 2.648905 4.650306 6 7 8 9 10 6 C 0.000000 7 C 1.444550 0.000000 8 H 2.124994 3.421953 0.000000 9 H 1.086129 2.190749 2.460365 0.000000 10 H 2.188900 1.086687 4.303354 2.502544 0.000000 11 S 5.527024 5.181538 5.605924 6.507169 5.995874 12 O 6.726936 6.360241 6.648914 7.751919 7.197360 13 O 5.016994 5.061624 4.653875 5.905910 5.972773 14 C 3.671390 4.208754 2.624531 4.547430 5.294236 15 H 4.602254 4.918297 3.706917 5.542329 5.995733 16 H 3.983101 4.819302 2.362774 4.669617 5.879662 17 C 4.235879 3.682387 4.680549 5.320859 4.553357 18 H 4.930207 4.599647 4.945119 6.007295 5.536173 19 H 4.850555 4.002070 5.610075 5.909875 4.682719 11 12 13 14 15 11 S 0.000000 12 O 1.473549 0.000000 13 O 1.475992 2.523059 0.000000 14 C 3.754533 4.408532 2.943535 0.000000 15 H 3.318522 3.643293 2.716173 1.082438 0.000000 16 H 4.580025 5.229209 3.518152 1.086024 1.838870 17 C 2.791026 3.273676 3.317383 2.991882 2.757596 18 H 2.801257 2.875068 3.236060 2.767305 2.173757 19 H 3.138120 3.478234 4.019022 4.075871 3.804665 16 17 18 19 16 H 0.000000 17 C 4.076705 0.000000 18 H 3.813309 1.083599 0.000000 19 H 5.159839 1.085814 1.840051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.713994 -0.556047 0.659085 2 6 0 -1.096952 0.871357 0.498051 3 1 0 -1.310766 -2.591715 0.163253 4 6 0 -1.600665 -1.547709 0.076594 5 6 0 -2.372315 1.158715 -0.145915 6 6 0 -3.169048 0.178141 -0.633027 7 6 0 -2.766516 -1.205122 -0.526832 8 1 0 -2.659205 2.202961 -0.238356 9 1 0 -4.111121 0.421041 -1.115909 10 1 0 -3.415647 -1.975984 -0.933389 11 16 0 2.336290 -0.310959 -0.627737 12 8 0 3.474087 -0.305350 0.308603 13 8 0 1.766237 0.992973 -1.019340 14 6 0 -0.298742 1.905112 0.869645 15 1 0 0.669222 1.779709 1.337608 16 1 0 -0.615709 2.929737 0.698992 17 6 0 0.423883 -0.966644 1.296478 18 1 0 1.055939 -0.293659 1.863738 19 1 0 0.650155 -2.024558 1.389272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8801030 0.5756775 0.5188653 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3875548964 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.75D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000244 -0.000216 0.000270 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201010880 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104996 -0.000023102 0.000001108 2 6 -0.000079384 0.000086473 -0.000089710 3 1 -0.000028812 0.000021205 -0.000010411 4 6 0.000109124 -0.000015199 0.000068895 5 6 -0.000012508 -0.000046314 0.000018451 6 6 -0.000006673 -0.000021020 0.000007459 7 6 -0.000026828 0.000068422 -0.000029038 8 1 0.000030245 -0.000032078 0.000021660 9 1 0.000015452 -0.000021617 -0.000030840 10 1 -0.000014907 0.000006865 0.000029627 11 16 -0.000108799 0.000183526 0.000224403 12 8 0.000137579 -0.000131240 0.000040304 13 8 0.000028017 0.000051977 -0.000268900 14 6 -0.000145171 0.000286623 0.000050935 15 1 0.000086088 -0.000366792 -0.000105249 16 1 0.000010850 -0.000065002 0.000009243 17 6 -0.000007549 0.000099831 -0.000003866 18 1 0.000060156 -0.000054353 0.000100708 19 1 0.000058117 -0.000028205 -0.000034780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366792 RMS 0.000100102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479547 RMS 0.000099075 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -5.19D-06 DEPred=-4.16D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.5313D+00 8.1383D-02 Trust test= 1.25D+00 RLast= 2.71D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00261 0.00449 0.01455 0.01545 0.01708 Eigenvalues --- 0.01819 0.01908 0.01986 0.02050 0.02119 Eigenvalues --- 0.02197 0.02435 0.02675 0.03063 0.03382 Eigenvalues --- 0.05422 0.07474 0.14813 0.15958 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16314 0.17975 Eigenvalues --- 0.21697 0.22026 0.22439 0.24418 0.26767 Eigenvalues --- 0.27619 0.32609 0.34094 0.34618 0.34792 Eigenvalues --- 0.34843 0.34934 0.34990 0.35742 0.35834 Eigenvalues --- 0.35966 0.36119 0.36316 0.41402 0.46676 Eigenvalues --- 0.53131 0.54339 0.57064 0.57144 0.73635 Eigenvalues --- 1.17277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.86967741D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05861 -0.76590 -0.71716 0.45723 -0.03277 Iteration 1 RMS(Cart)= 0.00873359 RMS(Int)= 0.00006153 Iteration 2 RMS(Cart)= 0.00009627 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80932 -0.00001 -0.00032 0.00032 0.00000 2.80933 R2 2.74425 -0.00007 -0.00007 -0.00010 -0.00017 2.74408 R3 2.58390 0.00011 -0.00006 0.00009 0.00003 2.58393 R4 2.75396 -0.00005 0.00022 -0.00006 0.00016 2.75412 R5 2.56604 -0.00004 -0.00016 -0.00008 -0.00024 2.56580 R6 2.05407 -0.00003 0.00003 -0.00003 -0.00001 2.05406 R7 2.56383 0.00005 -0.00001 0.00003 0.00002 2.56385 R8 2.55888 0.00000 0.00001 -0.00008 -0.00006 2.55882 R9 2.05390 -0.00004 -0.00001 -0.00003 -0.00004 2.05386 R10 2.72980 -0.00005 0.00004 0.00004 0.00008 2.72989 R11 2.05249 -0.00001 0.00002 -0.00001 0.00001 2.05250 R12 2.05354 -0.00001 0.00001 -0.00001 0.00000 2.05354 R13 2.78460 0.00014 0.00035 -0.00016 0.00019 2.78480 R14 2.78922 0.00002 0.00001 -0.00030 -0.00029 2.78893 R15 5.13282 0.00000 -0.01090 0.00887 -0.00203 5.13079 R16 2.04551 0.00012 0.00012 -0.00002 0.00011 2.04562 R17 2.05229 -0.00007 0.00000 -0.00011 -0.00012 2.05217 R18 2.04770 0.00006 -0.00010 0.00003 -0.00007 2.04764 R19 2.05189 0.00004 -0.00009 0.00007 -0.00002 2.05187 A1 2.04309 -0.00001 0.00010 -0.00015 -0.00005 2.04304 A2 2.15699 0.00001 -0.00080 0.00032 -0.00048 2.15651 A3 2.08292 0.00000 0.00073 -0.00018 0.00056 2.08348 A4 2.05175 0.00003 -0.00007 0.00010 0.00003 2.05178 A5 2.15304 -0.00022 -0.00006 -0.00057 -0.00063 2.15241 A6 2.07743 0.00019 0.00004 0.00050 0.00055 2.07798 A7 2.04998 0.00003 0.00008 0.00007 0.00014 2.05013 A8 2.13015 -0.00002 -0.00013 -0.00010 -0.00024 2.12992 A9 2.10270 -0.00001 0.00003 0.00002 0.00005 2.10274 A10 2.13068 -0.00001 -0.00017 -0.00013 -0.00030 2.13038 A11 2.04657 -0.00002 0.00017 -0.00011 0.00006 2.04663 A12 2.10580 0.00003 -0.00002 0.00023 0.00021 2.10600 A13 2.09789 -0.00002 0.00005 -0.00001 0.00004 2.09793 A14 2.10404 0.00003 -0.00007 0.00018 0.00011 2.10415 A15 2.08120 -0.00002 0.00002 -0.00018 -0.00016 2.08104 A16 2.11058 0.00003 -0.00001 0.00015 0.00014 2.11071 A17 2.09507 -0.00001 -0.00004 0.00005 0.00001 2.09508 A18 2.07752 -0.00002 0.00004 -0.00020 -0.00016 2.07736 A19 2.05267 0.00037 0.00020 0.00001 0.00021 2.05289 A20 1.75345 -0.00048 -0.00928 -0.00444 -0.01372 1.73974 A21 2.16009 -0.00025 -0.00009 -0.00148 -0.00157 2.15852 A22 2.09866 0.00012 0.00020 0.00086 0.00106 2.09972 A23 2.02443 0.00013 -0.00013 0.00062 0.00049 2.02491 A24 1.59038 0.00036 0.00345 0.00221 0.00566 1.59604 A25 2.14473 0.00012 -0.00085 0.00056 -0.00029 2.14444 A26 2.10114 -0.00003 0.00027 -0.00003 0.00024 2.10137 A27 2.02508 -0.00008 0.00056 -0.00061 -0.00005 2.02502 D1 0.07310 0.00001 0.00387 0.00238 0.00625 0.07935 D2 -3.02081 0.00000 0.00607 0.00150 0.00758 -3.01324 D3 -3.08953 0.00000 0.00580 0.00227 0.00807 -3.08146 D4 0.09974 -0.00001 0.00800 0.00139 0.00939 0.10913 D5 3.10873 0.00000 -0.00159 -0.00080 -0.00239 3.10634 D6 -0.06116 -0.00001 -0.00269 -0.00160 -0.00429 -0.06545 D7 -0.01276 0.00001 -0.00342 -0.00070 -0.00412 -0.01687 D8 3.10053 0.00000 -0.00451 -0.00149 -0.00601 3.09452 D9 0.16818 0.00005 0.00054 0.00146 0.00200 0.17017 D10 3.13554 0.00006 0.00041 0.00084 0.00125 3.13679 D11 -2.99491 0.00004 0.00250 0.00134 0.00384 -2.99106 D12 -0.02754 0.00005 0.00238 0.00072 0.00310 -0.02445 D13 -0.04414 -0.00001 -0.00293 -0.00191 -0.00484 -0.04898 D14 3.11504 0.00000 -0.00123 -0.00131 -0.00254 3.11250 D15 3.05191 -0.00001 -0.00504 -0.00110 -0.00614 3.04577 D16 -0.07209 0.00000 -0.00334 -0.00050 -0.00384 -0.07593 D17 -0.03007 0.00001 0.00260 0.00241 0.00501 -0.02505 D18 3.10668 0.00003 0.00120 0.00066 0.00187 3.10855 D19 -3.12331 0.00000 0.00484 0.00153 0.00637 -3.11695 D20 0.01344 0.00003 0.00344 -0.00022 0.00322 0.01666 D21 0.01600 0.00001 0.00032 0.00020 0.00052 0.01652 D22 -3.11900 0.00001 0.00054 0.00094 0.00149 -3.11751 D23 3.12845 0.00000 -0.00080 -0.00062 -0.00142 3.12702 D24 -0.00655 0.00001 -0.00059 0.00013 -0.00046 -0.00701 D25 -0.00181 0.00001 0.00057 0.00050 0.00108 -0.00073 D26 -3.13266 0.00002 0.00108 0.00089 0.00197 -3.13069 D27 3.12161 0.00000 -0.00118 -0.00012 -0.00131 3.12030 D28 -0.00924 0.00001 -0.00067 0.00026 -0.00041 -0.00966 D29 0.01751 -0.00001 0.00082 0.00041 0.00123 0.01874 D30 -3.13062 -0.00001 0.00061 -0.00033 0.00028 -3.13034 D31 -3.13469 -0.00001 0.00032 0.00003 0.00035 -3.13433 D32 0.00037 -0.00002 0.00010 -0.00070 -0.00060 -0.00023 D33 -1.18881 -0.00011 0.01127 -0.00160 0.00967 -1.17914 D34 -2.17539 -0.00005 -0.01106 -0.00017 -0.01123 -2.18662 D35 1.28862 0.00008 -0.00226 -0.00131 -0.00358 1.28504 D36 -1.84832 0.00005 -0.00093 0.00037 -0.00056 -1.84887 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.036682 0.001800 NO RMS Displacement 0.008756 0.001200 NO Predicted change in Energy=-3.523507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796657 -0.591213 0.751787 2 6 0 -1.180880 0.842805 0.674059 3 1 0 -1.378514 -2.592531 0.117656 4 6 0 -1.670854 -1.545890 0.093775 5 6 0 -2.450105 1.167129 0.035355 6 6 0 -3.236781 0.217385 -0.523777 7 6 0 -2.829925 -1.168560 -0.501958 8 1 0 -2.739356 2.214373 0.005876 9 1 0 -4.173512 0.487769 -1.002437 10 1 0 -3.470887 -1.913568 -0.965658 11 16 0 2.273702 -0.260881 -0.466113 12 8 0 3.390703 -0.290252 0.494664 13 8 0 1.699703 1.055060 -0.808057 14 6 0 -0.387599 1.852553 1.115240 15 1 0 0.578058 1.698175 1.579425 16 1 0 -0.704167 2.885636 1.006460 17 6 0 0.330827 -1.038506 1.382959 18 1 0 0.948958 -0.401318 2.004258 19 1 0 0.559773 -2.099487 1.412414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486633 0.000000 3 H 2.178522 3.485711 0.000000 4 C 1.452105 2.506525 1.086964 0.000000 5 C 2.517724 1.457416 3.910259 2.823316 0.000000 6 C 2.869687 2.460222 3.429318 2.437753 1.354068 7 C 2.457517 2.854463 2.125608 1.356732 2.426605 8 H 3.493105 2.180944 4.997071 3.910115 1.086856 9 H 3.955333 3.448556 4.307536 3.405987 2.123363 10 H 3.442346 3.940862 2.452056 2.120779 3.396279 11 S 3.319563 3.801612 4.372192 4.186196 4.960346 12 O 4.206027 4.713318 5.309242 5.230362 6.037380 13 O 3.372705 3.246456 4.861819 4.351883 4.236131 14 C 2.504279 1.357764 4.662173 3.773532 2.426910 15 H 2.795732 2.155273 4.937114 4.217666 3.440339 16 H 3.487391 2.123889 5.590621 4.626651 2.635263 17 C 1.367358 2.515378 2.633977 2.434371 3.796636 18 H 2.156829 2.802406 3.711847 3.438518 4.229685 19 H 2.133359 3.497446 2.382530 2.649712 4.650424 6 7 8 9 10 6 C 0.000000 7 C 1.444594 0.000000 8 H 2.125070 3.422037 0.000000 9 H 1.086134 2.190692 2.460621 0.000000 10 H 2.188841 1.086685 4.303360 2.502290 0.000000 11 S 5.531499 5.183838 5.610741 6.512656 5.998434 12 O 6.724467 6.360888 6.640006 7.750095 7.200632 13 O 5.015115 5.055266 4.659586 5.903749 5.964275 14 C 3.671238 4.208017 2.625332 4.547563 5.293435 15 H 4.600998 4.915757 3.707796 5.541525 5.993002 16 H 3.984385 4.819822 2.365113 4.671379 5.880165 17 C 4.235650 3.682415 4.680129 5.320592 4.553544 18 H 4.928911 4.598884 4.943585 6.005863 5.535551 19 H 4.850831 4.002687 5.609991 5.910109 4.683589 11 12 13 14 15 11 S 0.000000 12 O 1.473650 0.000000 13 O 1.475839 2.523178 0.000000 14 C 3.748306 4.387743 2.948201 0.000000 15 H 3.301111 3.611305 2.715097 1.082494 0.000000 16 H 4.575669 5.207318 3.524496 1.085961 1.839145 17 C 2.792584 3.272887 3.325265 2.990991 2.754839 18 H 2.806671 2.872860 3.254807 2.767069 2.173918 19 H 3.137976 3.482781 4.022574 4.074855 3.801377 16 17 18 19 16 H 0.000000 17 C 4.075764 0.000000 18 H 3.812151 1.083562 0.000000 19 H 5.158857 1.085802 1.839979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714002 -0.557611 0.657133 2 6 0 -1.094575 0.870790 0.499297 3 1 0 -1.312314 -2.590864 0.153286 4 6 0 -1.601479 -1.546301 0.071055 5 6 0 -2.372444 1.161632 -0.138294 6 6 0 -3.170863 0.183426 -0.627313 7 6 0 -2.768366 -1.200441 -0.528510 8 1 0 -2.658606 2.206449 -0.226196 9 1 0 -4.113983 0.428607 -1.107000 10 1 0 -3.418924 -1.969179 -0.936799 11 16 0 2.338218 -0.314073 -0.625108 12 8 0 3.469858 -0.290524 0.318545 13 8 0 1.763406 0.981424 -1.036666 14 6 0 -0.291177 1.901787 0.866886 15 1 0 0.681029 1.771409 1.324718 16 1 0 -0.605928 2.927827 0.701104 17 6 0 0.421615 -0.971046 1.296752 18 1 0 1.051425 -0.300380 1.869161 19 1 0 0.647432 -2.029319 1.386376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8817619 0.5755369 0.5192582 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.4240549381 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000110 0.000335 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201017297 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017439 0.000009151 0.000010119 2 6 -0.000242772 0.000075854 -0.000091097 3 1 -0.000023962 0.000017304 -0.000016445 4 6 0.000093581 -0.000038721 0.000050034 5 6 0.000054248 -0.000049358 0.000040827 6 6 -0.000012853 -0.000038439 -0.000016880 7 6 -0.000043520 0.000064113 -0.000016007 8 1 0.000016792 -0.000021366 0.000027305 9 1 0.000010582 -0.000014217 -0.000012139 10 1 -0.000004879 0.000001497 0.000019738 11 16 -0.000006123 -0.000003730 0.000235426 12 8 0.000058392 -0.000062811 -0.000039548 13 8 -0.000001976 0.000119368 -0.000153000 14 6 0.000059974 0.000218287 -0.000021301 15 1 0.000022999 -0.000237385 -0.000016990 16 1 -0.000031706 -0.000049756 -0.000006822 17 6 -0.000077181 0.000091093 -0.000010660 18 1 0.000110581 -0.000031669 0.000059413 19 1 0.000035261 -0.000049215 -0.000041971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242772 RMS 0.000079028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344697 RMS 0.000076043 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -6.42D-06 DEPred=-3.52D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.5313D+00 9.4642D-02 Trust test= 1.82D+00 RLast= 3.15D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00232 0.00447 0.01467 0.01528 0.01739 Eigenvalues --- 0.01816 0.01940 0.01986 0.02049 0.02104 Eigenvalues --- 0.02199 0.02435 0.02711 0.02978 0.03463 Eigenvalues --- 0.05384 0.05937 0.14772 0.15925 0.15998 Eigenvalues --- 0.15998 0.16001 0.16003 0.16407 0.18011 Eigenvalues --- 0.21378 0.22010 0.22433 0.24403 0.27009 Eigenvalues --- 0.27308 0.32520 0.34183 0.34575 0.34797 Eigenvalues --- 0.34845 0.34935 0.34990 0.35746 0.35847 Eigenvalues --- 0.35951 0.36147 0.36415 0.41505 0.44083 Eigenvalues --- 0.53115 0.54102 0.56308 0.57522 0.73639 Eigenvalues --- 1.17830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.05075809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64005 -0.59441 -0.23998 0.05223 0.14211 Iteration 1 RMS(Cart)= 0.00636523 RMS(Int)= 0.00002734 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80933 0.00001 0.00003 -0.00009 -0.00006 2.80927 R2 2.74408 -0.00003 -0.00024 0.00002 -0.00022 2.74386 R3 2.58393 0.00006 0.00019 0.00000 0.00019 2.58413 R4 2.75412 -0.00009 -0.00008 -0.00019 -0.00027 2.75385 R5 2.56580 0.00005 -0.00010 0.00010 0.00000 2.56580 R6 2.05406 -0.00002 -0.00005 0.00000 -0.00005 2.05401 R7 2.56385 0.00004 0.00009 0.00005 0.00015 2.56400 R8 2.55882 0.00002 0.00001 0.00004 0.00005 2.55887 R9 2.05386 -0.00003 -0.00008 0.00003 -0.00005 2.05381 R10 2.72989 -0.00005 -0.00008 -0.00003 -0.00012 2.72977 R11 2.05250 -0.00001 -0.00001 -0.00001 -0.00002 2.05248 R12 2.05354 -0.00001 -0.00001 0.00001 -0.00001 2.05353 R13 2.78480 0.00002 0.00036 -0.00016 0.00021 2.78500 R14 2.78893 0.00012 0.00013 -0.00001 0.00011 2.78905 R15 5.13079 -0.00003 -0.00502 -0.00200 -0.00703 5.12376 R16 2.04562 0.00010 0.00016 -0.00004 0.00011 2.04573 R17 2.05217 -0.00004 -0.00016 0.00002 -0.00014 2.05203 R18 2.04764 0.00008 0.00003 0.00009 0.00012 2.04775 R19 2.05187 0.00005 0.00005 0.00007 0.00012 2.05199 A1 2.04304 -0.00002 -0.00006 -0.00005 -0.00011 2.04293 A2 2.15651 0.00008 -0.00011 0.00016 0.00005 2.15656 A3 2.08348 -0.00006 0.00018 -0.00011 0.00008 2.08356 A4 2.05178 0.00002 0.00011 0.00008 0.00019 2.05197 A5 2.15241 -0.00016 -0.00078 -0.00045 -0.00124 2.15117 A6 2.07798 0.00014 0.00065 0.00034 0.00099 2.07897 A7 2.05013 0.00003 0.00023 0.00007 0.00029 2.05042 A8 2.12992 -0.00001 -0.00015 -0.00006 -0.00021 2.12971 A9 2.10274 -0.00002 -0.00011 -0.00002 -0.00012 2.10262 A10 2.13038 0.00001 -0.00017 -0.00003 -0.00020 2.13017 A11 2.04663 -0.00003 -0.00002 -0.00002 -0.00004 2.04659 A12 2.10600 0.00002 0.00017 0.00006 0.00023 2.10624 A13 2.09793 -0.00002 -0.00003 -0.00002 -0.00005 2.09789 A14 2.10415 0.00002 0.00010 0.00004 0.00014 2.10429 A15 2.08104 -0.00001 -0.00008 -0.00002 -0.00010 2.08094 A16 2.11071 0.00001 0.00014 0.00001 0.00015 2.11087 A17 2.09508 -0.00001 -0.00008 0.00000 -0.00008 2.09500 A18 2.07736 -0.00001 -0.00007 -0.00001 -0.00008 2.07729 A19 2.05289 0.00019 0.00065 -0.00070 -0.00005 2.05284 A20 1.73974 -0.00030 -0.00759 -0.00191 -0.00950 1.73023 A21 2.15852 -0.00009 -0.00180 -0.00009 -0.00188 2.15664 A22 2.09972 0.00000 0.00093 -0.00019 0.00074 2.10046 A23 2.02491 0.00009 0.00086 0.00028 0.00115 2.02606 A24 1.59604 0.00034 0.00284 0.00124 0.00408 1.60011 A25 2.14444 0.00015 0.00026 0.00044 0.00070 2.14514 A26 2.10137 -0.00007 -0.00012 -0.00029 -0.00041 2.10097 A27 2.02502 -0.00007 -0.00024 -0.00016 -0.00040 2.02462 D1 0.07935 -0.00001 0.00240 0.00113 0.00352 0.08287 D2 -3.01324 -0.00001 0.00314 0.00178 0.00492 -3.00832 D3 -3.08146 -0.00003 0.00315 0.00121 0.00436 -3.07710 D4 0.10913 -0.00004 0.00390 0.00186 0.00576 0.11489 D5 3.10634 0.00000 -0.00060 -0.00081 -0.00140 3.10493 D6 -0.06545 0.00000 -0.00164 -0.00104 -0.00268 -0.06813 D7 -0.01687 0.00002 -0.00132 -0.00089 -0.00221 -0.01908 D8 3.09452 0.00002 -0.00236 -0.00112 -0.00348 3.09104 D9 0.17017 0.00000 0.00227 0.00010 0.00237 0.17254 D10 3.13679 0.00006 0.00158 -0.00001 0.00156 3.13835 D11 -2.99106 -0.00002 0.00304 0.00019 0.00323 -2.98784 D12 -0.02445 0.00004 0.00235 0.00007 0.00242 -0.02202 D13 -0.04898 0.00001 -0.00200 -0.00053 -0.00253 -0.05151 D14 3.11250 0.00000 -0.00088 -0.00090 -0.00179 3.11072 D15 3.04577 0.00000 -0.00275 -0.00118 -0.00393 3.04184 D16 -0.07593 -0.00001 -0.00163 -0.00155 -0.00318 -0.07911 D17 -0.02505 -0.00011 0.00179 -0.00154 0.00025 -0.02480 D18 3.10855 -0.00002 0.00065 -0.00003 0.00063 3.10918 D19 -3.11695 -0.00011 0.00256 -0.00087 0.00169 -3.11526 D20 0.01666 -0.00002 0.00142 0.00064 0.00206 0.01872 D21 0.01652 0.00001 0.00034 0.00031 0.00065 0.01717 D22 -3.11751 0.00001 0.00105 0.00019 0.00124 -3.11627 D23 3.12702 0.00001 -0.00073 0.00007 -0.00066 3.12637 D24 -0.00701 0.00001 -0.00002 -0.00004 -0.00007 -0.00708 D25 -0.00073 0.00000 0.00069 -0.00022 0.00047 -0.00026 D26 -3.13069 0.00000 0.00120 -0.00033 0.00087 -3.12982 D27 3.12030 0.00001 -0.00046 0.00016 -0.00030 3.12000 D28 -0.00966 0.00001 0.00004 0.00005 0.00009 -0.00956 D29 0.01874 -0.00001 0.00019 0.00036 0.00055 0.01928 D30 -3.13034 -0.00001 -0.00051 0.00047 -0.00004 -3.13038 D31 -3.13433 -0.00001 -0.00030 0.00046 0.00016 -3.13418 D32 -0.00023 -0.00001 -0.00101 0.00058 -0.00043 -0.00065 D33 -1.17914 -0.00015 0.00249 0.00156 0.00406 -1.17508 D34 -2.18662 -0.00008 -0.00676 -0.00205 -0.00881 -2.19543 D35 1.28504 0.00002 0.00036 0.00039 0.00074 1.28579 D36 -1.84887 -0.00006 0.00144 -0.00106 0.00038 -1.84849 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.026919 0.001800 NO RMS Displacement 0.006370 0.001200 NO Predicted change in Energy=-1.733455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796877 -0.591602 0.749913 2 6 0 -1.180944 0.842462 0.672836 3 1 0 -1.378407 -2.592239 0.113125 4 6 0 -1.670967 -1.545648 0.091103 5 6 0 -2.451869 1.167127 0.038018 6 6 0 -3.239149 0.217720 -0.520897 7 6 0 -2.831305 -1.167913 -0.502081 8 1 0 -2.741509 2.214296 0.010674 9 1 0 -4.176932 0.488128 -0.997461 10 1 0 -3.472817 -1.912597 -0.965527 11 16 0 2.277614 -0.260378 -0.458130 12 8 0 3.389942 -0.276007 0.508540 13 8 0 1.700185 1.049981 -0.815642 14 6 0 -0.384215 1.851139 1.110231 15 1 0 0.583217 1.693433 1.569715 16 1 0 -0.699315 2.884811 1.003534 17 6 0 0.329938 -1.039517 1.382060 18 1 0 0.946737 -0.403957 2.006451 19 1 0 0.559161 -2.100559 1.409465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486603 0.000000 3 H 2.178584 3.485605 0.000000 4 C 1.451988 2.506313 1.086936 0.000000 5 C 2.517722 1.457275 3.910345 2.823433 0.000000 6 C 2.869609 2.459981 3.429318 2.437869 1.354093 7 C 2.457340 2.854071 2.125582 1.356810 2.426538 8 H 3.493012 2.180768 4.997132 3.910205 1.086831 9 H 3.955238 3.448388 4.307413 3.406035 2.123463 10 H 3.442154 3.940465 2.451929 2.120798 3.396194 11 S 3.319875 3.802231 4.373831 4.188660 4.965072 12 O 4.205628 4.708606 5.315866 5.234409 6.035792 13 O 3.373584 3.249544 4.858611 4.350188 4.240520 14 C 2.503418 1.357764 4.661143 3.772600 2.427490 15 H 2.792511 2.154254 4.933215 4.214176 3.440181 16 H 3.487017 2.124269 5.590356 4.626619 2.637063 17 C 1.367461 2.515474 2.634309 2.434411 3.796601 18 H 2.157380 2.803412 3.712083 3.438662 4.230078 19 H 2.133260 3.497422 2.382523 2.649430 4.650263 6 7 8 9 10 6 C 0.000000 7 C 1.444531 0.000000 8 H 2.125212 3.422033 0.000000 9 H 1.086126 2.190567 2.460981 0.000000 10 H 2.188732 1.086681 4.303373 2.502054 0.000000 11 S 5.537797 5.189085 5.615637 6.520145 6.004560 12 O 6.726690 6.365592 6.636578 7.753033 7.207549 13 O 5.017624 5.054876 4.665520 5.906711 5.963160 14 C 3.671414 4.207430 2.626356 4.548061 5.292820 15 H 4.599877 4.913104 3.708870 5.540954 5.990185 16 H 3.985978 4.820459 2.367682 4.673530 5.880870 17 C 4.235596 3.682381 4.679934 5.320497 4.553502 18 H 4.929058 4.598909 4.943838 6.005938 5.535441 19 H 4.850554 4.002386 5.609725 5.909752 4.683243 11 12 13 14 15 11 S 0.000000 12 O 1.473760 0.000000 13 O 1.475899 2.523288 0.000000 14 C 3.742137 4.373905 2.948824 0.000000 15 H 3.286413 3.589218 2.711379 1.082554 0.000000 16 H 4.570643 5.192092 3.526132 1.085887 1.839792 17 C 2.790484 3.272554 3.327683 2.989950 2.751069 18 H 2.804640 2.868685 3.262794 2.767689 2.173000 19 H 3.134846 3.486255 4.022305 4.073747 3.797451 16 17 18 19 16 H 0.000000 17 C 4.074678 0.000000 18 H 3.811998 1.083625 0.000000 19 H 5.157757 1.085865 1.839855 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714600 -0.559032 0.653866 2 6 0 -1.093406 0.870176 0.499406 3 1 0 -1.315829 -2.590212 0.144888 4 6 0 -1.603971 -1.545098 0.066531 5 6 0 -2.373351 1.164207 -0.132209 6 6 0 -3.174222 0.188129 -0.621541 7 6 0 -2.772404 -1.196266 -0.528460 8 1 0 -2.658660 2.209570 -0.215961 9 1 0 -4.118657 0.435403 -1.097531 10 1 0 -3.424995 -1.963201 -0.936885 11 16 0 2.340592 -0.315872 -0.622161 12 8 0 3.468951 -0.281144 0.325241 13 8 0 1.763173 0.974530 -1.046105 14 6 0 -0.284863 1.898273 0.863819 15 1 0 0.689441 1.762345 1.315679 16 1 0 -0.597026 2.925669 0.702072 17 6 0 0.420653 -0.975463 1.292408 18 1 0 1.050749 -0.307927 1.868270 19 1 0 0.645493 -2.034340 1.378031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8858882 0.5750445 0.5189863 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.4395779724 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 -0.000110 0.000345 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201019983 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002328 0.000024983 0.000014975 2 6 -0.000150082 0.000006195 -0.000075000 3 1 -0.000008726 0.000004229 -0.000006939 4 6 0.000041694 -0.000024624 0.000018407 5 6 0.000046250 -0.000010894 0.000041649 6 6 -0.000008732 -0.000029739 -0.000010351 7 6 -0.000022453 0.000030065 -0.000009245 8 1 0.000002204 -0.000004302 0.000005040 9 1 0.000002557 -0.000001636 0.000000650 10 1 0.000001737 -0.000000525 0.000004116 11 16 0.000071161 -0.000038326 0.000119413 12 8 -0.000031224 -0.000034319 -0.000058931 13 8 -0.000015519 0.000085386 -0.000047353 14 6 0.000083201 0.000077635 0.000031052 15 1 -0.000019149 -0.000047729 -0.000024503 16 1 -0.000019592 -0.000012507 -0.000015070 17 6 -0.000017091 0.000017789 0.000005374 18 1 0.000031916 -0.000020648 0.000021855 19 1 0.000009519 -0.000021035 -0.000015138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150082 RMS 0.000041026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000107769 RMS 0.000029795 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -2.69D-06 DEPred=-1.73D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.5313D+00 6.3390D-02 Trust test= 1.55D+00 RLast= 2.11D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00253 0.00426 0.01458 0.01577 0.01754 Eigenvalues --- 0.01831 0.01986 0.02049 0.02074 0.02118 Eigenvalues --- 0.02197 0.02436 0.02579 0.02851 0.03449 Eigenvalues --- 0.04661 0.05739 0.14853 0.15839 0.15997 Eigenvalues --- 0.15998 0.16002 0.16006 0.16238 0.18181 Eigenvalues --- 0.21022 0.22024 0.22456 0.24302 0.24900 Eigenvalues --- 0.27489 0.32493 0.34129 0.34647 0.34802 Eigenvalues --- 0.34858 0.34935 0.34990 0.35745 0.35892 Eigenvalues --- 0.35942 0.36210 0.36580 0.39072 0.42326 Eigenvalues --- 0.53118 0.53544 0.56079 0.57410 0.72674 Eigenvalues --- 1.18027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.59429943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08159 0.06633 -0.37820 0.14339 0.08689 Iteration 1 RMS(Cart)= 0.00086224 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80927 0.00002 0.00003 0.00006 0.00009 2.80936 R2 2.74386 0.00000 -0.00007 0.00006 -0.00002 2.74384 R3 2.58413 0.00003 0.00009 -0.00002 0.00007 2.58419 R4 2.75385 -0.00005 -0.00011 -0.00008 -0.00019 2.75367 R5 2.56580 0.00006 0.00001 0.00009 0.00010 2.56590 R6 2.05401 -0.00001 -0.00003 0.00001 -0.00002 2.05399 R7 2.56400 0.00002 0.00005 0.00000 0.00005 2.56405 R8 2.55887 0.00002 0.00001 0.00002 0.00003 2.55890 R9 2.05381 0.00000 -0.00003 0.00002 -0.00001 2.05381 R10 2.72977 -0.00002 -0.00006 0.00000 -0.00006 2.72971 R11 2.05248 0.00000 -0.00001 0.00000 -0.00001 2.05247 R12 2.05353 0.00000 -0.00001 0.00000 0.00000 2.05353 R13 2.78500 -0.00006 0.00007 -0.00010 -0.00003 2.78497 R14 2.78905 0.00009 0.00009 0.00002 0.00011 2.78915 R15 5.12376 -0.00001 0.00043 -0.00006 0.00038 5.12414 R16 2.04573 0.00001 0.00005 -0.00006 -0.00001 2.04572 R17 2.05203 0.00000 -0.00006 0.00002 -0.00004 2.05199 R18 2.04775 0.00002 0.00006 -0.00002 0.00004 2.04779 R19 2.05199 0.00002 0.00005 0.00001 0.00006 2.05205 A1 2.04293 -0.00001 -0.00004 -0.00003 -0.00007 2.04286 A2 2.15656 0.00007 0.00013 0.00018 0.00031 2.15686 A3 2.08356 -0.00006 -0.00009 -0.00015 -0.00024 2.08331 A4 2.05197 0.00001 0.00007 0.00000 0.00007 2.05204 A5 2.15117 -0.00005 -0.00037 0.00002 -0.00034 2.15083 A6 2.07897 0.00004 0.00030 -0.00003 0.00027 2.07923 A7 2.05042 0.00001 0.00008 0.00003 0.00011 2.05054 A8 2.12971 0.00000 -0.00002 -0.00001 -0.00004 2.12967 A9 2.10262 -0.00001 -0.00006 -0.00002 -0.00008 2.10254 A10 2.13017 0.00000 -0.00002 0.00000 -0.00002 2.13016 A11 2.04659 -0.00001 -0.00005 0.00002 -0.00003 2.04656 A12 2.10624 0.00000 0.00007 -0.00003 0.00004 2.10628 A13 2.09789 0.00000 -0.00003 0.00001 -0.00002 2.09787 A14 2.10429 0.00000 0.00005 -0.00003 0.00003 2.10432 A15 2.08094 0.00000 -0.00002 0.00001 -0.00001 2.08093 A16 2.11087 0.00000 0.00005 -0.00001 0.00004 2.11091 A17 2.09500 0.00000 -0.00003 -0.00001 -0.00004 2.09496 A18 2.07729 0.00000 -0.00002 0.00002 0.00000 2.07729 A19 2.05284 0.00010 0.00022 0.00011 0.00033 2.05317 A20 1.73023 -0.00003 -0.00039 -0.00014 -0.00054 1.72970 A21 2.15664 -0.00002 -0.00066 0.00024 -0.00043 2.15621 A22 2.10046 -0.00002 0.00026 -0.00022 0.00003 2.10050 A23 2.02606 0.00004 0.00041 -0.00001 0.00040 2.02646 A24 1.60011 0.00011 0.00021 0.00051 0.00072 1.60083 A25 2.14514 0.00006 0.00036 0.00011 0.00047 2.14561 A26 2.10097 -0.00003 -0.00015 -0.00008 -0.00023 2.10074 A27 2.02462 -0.00002 -0.00021 -0.00002 -0.00023 2.02439 D1 0.08287 0.00001 -0.00026 0.00061 0.00034 0.08322 D2 -3.00832 0.00000 -0.00036 0.00085 0.00049 -3.00783 D3 -3.07710 0.00000 -0.00065 0.00078 0.00014 -3.07697 D4 0.11489 0.00000 -0.00075 0.00103 0.00028 0.11517 D5 3.10493 0.00000 0.00020 -0.00037 -0.00017 3.10476 D6 -0.06813 0.00000 0.00013 -0.00043 -0.00029 -0.06842 D7 -0.01908 0.00000 0.00056 -0.00055 0.00002 -0.01906 D8 3.09104 0.00000 0.00050 -0.00060 -0.00010 3.09094 D9 0.17254 0.00001 0.00075 -0.00008 0.00068 0.17322 D10 3.13835 0.00002 0.00074 -0.00001 0.00073 3.13909 D11 -2.98784 0.00000 0.00036 0.00011 0.00046 -2.98737 D12 -0.02202 0.00001 0.00034 0.00018 0.00052 -0.02150 D13 -0.05151 0.00000 0.00017 -0.00036 -0.00019 -0.05170 D14 3.11072 0.00000 0.00007 -0.00029 -0.00022 3.11050 D15 3.04184 0.00000 0.00025 -0.00060 -0.00034 3.04149 D16 -0.07911 0.00000 0.00015 -0.00052 -0.00037 -0.07949 D17 -0.02480 -0.00003 -0.00055 -0.00031 -0.00087 -0.02567 D18 3.10918 0.00000 -0.00013 -0.00015 -0.00028 3.10890 D19 -3.11526 -0.00003 -0.00065 -0.00007 -0.00072 -3.11598 D20 0.01872 -0.00001 -0.00023 0.00010 -0.00013 0.01859 D21 0.01717 0.00000 0.00010 -0.00002 0.00008 0.01725 D22 -3.11627 0.00000 0.00023 -0.00004 0.00019 -3.11609 D23 3.12637 0.00000 0.00004 -0.00008 -0.00004 3.12633 D24 -0.00708 0.00000 0.00017 -0.00010 0.00007 -0.00701 D25 -0.00026 0.00000 0.00005 -0.00009 -0.00003 -0.00029 D26 -3.12982 0.00000 0.00010 -0.00007 0.00003 -3.12979 D27 3.12000 0.00000 0.00016 -0.00016 -0.00001 3.11999 D28 -0.00956 0.00000 0.00020 -0.00014 0.00006 -0.00951 D29 0.01928 0.00000 -0.00020 0.00030 0.00010 0.01938 D30 -3.13038 0.00000 -0.00033 0.00032 -0.00001 -3.13039 D31 -3.13418 0.00000 -0.00024 0.00028 0.00003 -3.13414 D32 -0.00065 0.00000 -0.00037 0.00030 -0.00007 -0.00072 D33 -1.17508 -0.00005 -0.00196 -0.00017 -0.00213 -1.17721 D34 -2.19543 0.00002 0.00037 0.00074 0.00111 -2.19432 D35 1.28579 0.00002 0.00129 0.00011 0.00140 1.28719 D36 -1.84849 0.00000 0.00088 -0.00005 0.00084 -1.84766 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004463 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-2.478172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797004 -0.591260 0.749916 2 6 0 -1.181398 0.842757 0.672671 3 1 0 -1.378151 -2.592022 0.112971 4 6 0 -1.670866 -1.545481 0.091076 5 6 0 -2.452433 1.167125 0.038148 6 6 0 -3.239601 0.217524 -0.520638 7 6 0 -2.831390 -1.167968 -0.501946 8 1 0 -2.742303 2.214229 0.010921 9 1 0 -4.177528 0.487688 -0.997047 10 1 0 -3.472804 -1.912811 -0.965270 11 16 0 2.277846 -0.260130 -0.457676 12 8 0 3.390398 -0.278009 0.508670 13 8 0 1.702546 1.051215 -0.815234 14 6 0 -0.384356 1.851414 1.109703 15 1 0 0.582840 1.693138 1.569478 16 1 0 -0.699229 2.885116 1.002839 17 6 0 0.329898 -1.039253 1.381928 18 1 0 0.946795 -0.404269 2.006843 19 1 0 0.559227 -2.100324 1.408574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486650 0.000000 3 H 2.178642 3.485639 0.000000 4 C 1.451980 2.506295 1.086927 0.000000 5 C 2.517732 1.457177 3.910354 2.823452 0.000000 6 C 2.869620 2.459899 3.429287 2.437891 1.354111 7 C 2.457332 2.853982 2.125549 1.356837 2.426514 8 H 3.493003 2.180659 4.997137 3.910221 1.086827 9 H 3.955244 3.448308 4.307350 3.406045 2.123492 10 H 3.442131 3.940374 2.451837 2.120796 3.396176 11 S 3.320034 3.802685 4.373748 4.188745 4.965726 12 O 4.206027 4.710024 5.315101 5.234240 6.037258 13 O 3.375673 3.251838 4.860601 4.352487 4.243295 14 C 2.503274 1.357815 4.661033 3.772480 2.427637 15 H 2.791796 2.154054 4.932494 4.213493 3.440137 16 H 3.486935 2.124318 5.590335 4.626617 2.637394 17 C 1.367496 2.515755 2.634156 2.434261 3.796738 18 H 2.157699 2.804335 3.711925 3.438703 4.230814 19 H 2.133182 3.497578 2.381972 2.648956 4.650203 6 7 8 9 10 6 C 0.000000 7 C 1.444498 0.000000 8 H 2.125251 3.422021 0.000000 9 H 1.086122 2.190527 2.461060 0.000000 10 H 2.188700 1.086679 4.303376 2.502007 0.000000 11 S 5.538442 5.189453 5.616398 6.520890 6.004913 12 O 6.727698 6.365848 6.638451 7.754159 7.207539 13 O 5.020622 5.057618 4.668171 5.909813 5.965921 14 C 3.671516 4.207381 2.626570 4.548219 5.292770 15 H 4.599683 4.912606 3.709072 5.540873 5.989663 16 H 3.986291 4.820579 2.368151 4.673946 5.881009 17 C 4.235632 3.682295 4.680089 5.320523 4.553349 18 H 4.929574 4.599124 4.944662 6.006466 5.535523 19 H 4.850297 4.001957 5.609715 5.909456 4.682689 11 12 13 14 15 11 S 0.000000 12 O 1.473743 0.000000 13 O 1.475955 2.523570 0.000000 14 C 3.742007 4.375437 2.949723 0.000000 15 H 3.285978 3.590698 2.711579 1.082549 0.000000 16 H 4.570410 5.193709 3.526628 1.085866 1.839998 17 C 2.790282 3.272420 3.328925 2.990020 2.750476 18 H 2.804697 2.869086 3.264003 2.768561 2.173216 19 H 3.134143 3.485138 4.023021 4.073807 3.796946 16 17 18 19 16 H 0.000000 17 C 4.074737 0.000000 18 H 3.812804 1.083644 0.000000 19 H 5.157804 1.085897 1.839765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714860 -0.558988 0.653576 2 6 0 -1.094093 0.870186 0.499389 3 1 0 -1.315560 -2.590190 0.143814 4 6 0 -1.603928 -1.545114 0.065904 5 6 0 -2.374158 1.164042 -0.131839 6 6 0 -3.174842 0.187871 -0.621341 7 6 0 -2.772562 -1.196393 -0.528817 8 1 0 -2.659767 2.209355 -0.215150 9 1 0 -4.119432 0.434990 -1.097096 10 1 0 -3.424995 -1.963401 -0.937354 11 16 0 2.340697 -0.315293 -0.621891 12 8 0 3.469250 -0.283042 0.325340 13 8 0 1.765326 0.976168 -1.045585 14 6 0 -0.285321 1.898185 0.863760 15 1 0 0.688754 1.761637 1.315917 16 1 0 -0.597329 2.925628 0.702150 17 6 0 0.420500 -0.975621 1.291872 18 1 0 1.050646 -0.308763 1.868501 19 1 0 0.645506 -2.034581 1.376416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8858973 0.5748790 0.5187947 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3956217999 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000047 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201020288 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009584 0.000015930 0.000006334 2 6 -0.000031409 -0.000004674 -0.000017903 3 1 -0.000000668 0.000001621 -0.000000916 4 6 0.000003020 -0.000006638 -0.000003597 5 6 0.000012573 0.000000960 0.000010692 6 6 -0.000001897 -0.000008024 -0.000006778 7 6 -0.000006363 0.000004399 0.000000792 8 1 -0.000002457 -0.000001875 0.000000203 9 1 -0.000000499 0.000001735 0.000003404 10 1 0.000001794 -0.000000249 -0.000000201 11 16 0.000052258 -0.000055707 0.000028272 12 8 -0.000034412 0.000010926 -0.000036933 13 8 -0.000000449 0.000034503 0.000025638 14 6 0.000015498 0.000005371 0.000039965 15 1 -0.000004540 -0.000004899 -0.000046483 16 1 -0.000008604 0.000001737 -0.000003693 17 6 -0.000011148 0.000003557 0.000004279 18 1 0.000008904 0.000004889 0.000000680 19 1 -0.000001185 -0.000003561 -0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055707 RMS 0.000017700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000087962 RMS 0.000014632 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -3.06D-07 DEPred=-2.48D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.80D-03 DXMaxT set to 9.11D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00243 0.00433 0.01470 0.01553 0.01720 Eigenvalues --- 0.01812 0.01915 0.01987 0.02050 0.02110 Eigenvalues --- 0.02201 0.02435 0.02675 0.02894 0.03411 Eigenvalues --- 0.04899 0.06001 0.14748 0.14839 0.15993 Eigenvalues --- 0.15998 0.15998 0.16003 0.16026 0.18005 Eigenvalues --- 0.19258 0.22013 0.22418 0.22839 0.24483 Eigenvalues --- 0.27782 0.32443 0.33936 0.34673 0.34801 Eigenvalues --- 0.34862 0.34937 0.34990 0.35788 0.35901 Eigenvalues --- 0.35991 0.36235 0.36921 0.39508 0.44986 Eigenvalues --- 0.53125 0.53394 0.56274 0.57039 0.72525 Eigenvalues --- 1.16382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.26703573D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03318 0.04769 -0.14915 0.05303 0.01525 Iteration 1 RMS(Cart)= 0.00040976 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80936 -0.00001 0.00000 -0.00003 -0.00004 2.80933 R2 2.74384 0.00001 -0.00001 0.00001 0.00001 2.74385 R3 2.58419 0.00000 0.00002 0.00000 0.00002 2.58421 R4 2.75367 -0.00001 -0.00004 -0.00002 -0.00007 2.75360 R5 2.56590 0.00001 0.00002 0.00001 0.00003 2.56593 R6 2.05399 0.00000 -0.00001 0.00000 -0.00001 2.05398 R7 2.56405 0.00000 0.00001 0.00001 0.00002 2.56407 R8 2.55890 0.00001 0.00001 0.00001 0.00002 2.55892 R9 2.05381 0.00000 0.00000 0.00000 -0.00001 2.05380 R10 2.72971 0.00000 -0.00002 0.00000 -0.00002 2.72968 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05353 0.00000 0.00000 0.00000 0.00000 2.05352 R13 2.78497 -0.00005 0.00000 -0.00004 -0.00004 2.78493 R14 2.78915 0.00004 0.00004 0.00003 0.00007 2.78922 R15 5.12414 -0.00001 -0.00030 -0.00041 -0.00071 5.12343 R16 2.04572 0.00000 0.00000 -0.00001 -0.00001 2.04572 R17 2.05199 0.00000 -0.00001 0.00001 0.00001 2.05199 R18 2.04779 0.00001 0.00002 0.00001 0.00003 2.04782 R19 2.05205 0.00000 0.00001 0.00000 0.00002 2.05207 A1 2.04286 0.00000 -0.00001 -0.00001 -0.00002 2.04284 A2 2.15686 0.00000 0.00005 0.00001 0.00006 2.15692 A3 2.08331 0.00000 -0.00005 0.00001 -0.00004 2.08327 A4 2.05204 0.00001 0.00002 0.00002 0.00003 2.05207 A5 2.15083 -0.00002 -0.00008 -0.00006 -0.00014 2.15069 A6 2.07923 0.00001 0.00006 0.00005 0.00011 2.07934 A7 2.05054 0.00000 0.00002 0.00001 0.00003 2.05056 A8 2.12967 0.00000 0.00000 -0.00001 -0.00001 2.12966 A9 2.10254 0.00000 -0.00002 0.00000 -0.00002 2.10252 A10 2.13016 0.00000 0.00001 -0.00001 -0.00001 2.13015 A11 2.04656 0.00000 -0.00001 0.00003 0.00002 2.04657 A12 2.10628 0.00000 0.00001 -0.00002 -0.00001 2.10627 A13 2.09787 0.00000 -0.00001 0.00000 -0.00001 2.09786 A14 2.10432 0.00000 0.00001 -0.00002 -0.00001 2.10431 A15 2.08093 0.00000 0.00000 0.00002 0.00002 2.08095 A16 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A17 2.09496 0.00000 -0.00001 -0.00001 -0.00002 2.09495 A18 2.07729 0.00000 0.00000 0.00001 0.00001 2.07730 A19 2.05317 -0.00003 0.00000 -0.00001 -0.00001 2.05316 A20 1.72970 0.00005 0.00028 0.00016 0.00044 1.73014 A21 2.15621 0.00001 -0.00007 0.00001 -0.00006 2.15615 A22 2.10050 -0.00001 -0.00001 -0.00005 -0.00006 2.10044 A23 2.02646 0.00001 0.00008 0.00004 0.00012 2.02658 A24 1.60083 0.00009 -0.00008 0.00039 0.00031 1.60114 A25 2.14561 0.00001 0.00011 0.00000 0.00011 2.14572 A26 2.10074 -0.00001 -0.00006 -0.00002 -0.00008 2.10066 A27 2.02439 0.00000 -0.00004 0.00002 -0.00002 2.02437 D1 0.08322 0.00000 -0.00020 0.00034 0.00014 0.08336 D2 -3.00783 0.00000 -0.00019 0.00024 0.00005 -3.00778 D3 -3.07697 0.00000 -0.00030 0.00040 0.00010 -3.07687 D4 0.11517 0.00000 -0.00029 0.00030 0.00001 0.11518 D5 3.10476 0.00000 0.00007 -0.00015 -0.00008 3.10468 D6 -0.06842 0.00000 0.00011 -0.00022 -0.00011 -0.06854 D7 -0.01906 0.00000 0.00017 -0.00021 -0.00004 -0.01910 D8 3.09094 0.00000 0.00021 -0.00028 -0.00007 3.09087 D9 0.17322 0.00000 0.00009 -0.00007 0.00001 0.17323 D10 3.13909 0.00000 0.00009 -0.00001 0.00008 3.13916 D11 -2.98737 -0.00001 -0.00002 -0.00001 -0.00003 -2.98740 D12 -0.02150 0.00000 -0.00002 0.00005 0.00004 -0.02147 D13 -0.05170 0.00000 0.00017 -0.00025 -0.00008 -0.05179 D14 3.11050 0.00000 0.00005 -0.00019 -0.00014 3.11036 D15 3.04149 0.00000 0.00016 -0.00016 0.00000 3.04149 D16 -0.07949 0.00000 0.00004 -0.00009 -0.00006 -0.07955 D17 -0.02567 -0.00001 -0.00042 0.00017 -0.00024 -0.02592 D18 3.10890 0.00000 -0.00011 0.00007 -0.00004 3.10886 D19 -3.11598 -0.00001 -0.00041 0.00007 -0.00033 -3.11631 D20 0.01859 0.00000 -0.00010 -0.00003 -0.00013 0.01847 D21 0.01725 0.00000 0.00002 0.00000 0.00002 0.01727 D22 -3.11609 0.00000 0.00000 0.00003 0.00003 -3.11605 D23 3.12633 0.00000 0.00006 -0.00008 -0.00002 3.12631 D24 -0.00701 0.00000 0.00004 -0.00004 0.00000 -0.00701 D25 -0.00029 0.00000 -0.00005 0.00003 -0.00001 -0.00031 D26 -3.12979 0.00000 -0.00008 0.00001 -0.00007 -3.12986 D27 3.11999 0.00000 0.00008 -0.00004 0.00004 3.12004 D28 -0.00951 0.00000 0.00005 -0.00006 -0.00001 -0.00952 D29 0.01938 0.00000 -0.00005 0.00010 0.00005 0.01943 D30 -3.13039 0.00000 -0.00003 0.00007 0.00003 -3.13035 D31 -3.13414 0.00000 -0.00002 0.00012 0.00010 -3.13404 D32 -0.00072 0.00000 0.00000 0.00009 0.00009 -0.00064 D33 -1.17721 -0.00001 -0.00056 -0.00013 -0.00070 -1.17791 D34 -2.19432 -0.00001 0.00024 0.00021 0.00045 -2.19387 D35 1.28719 0.00000 0.00043 -0.00022 0.00021 1.28740 D36 -1.84766 -0.00001 0.00014 -0.00012 0.00002 -1.84764 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-4.111952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797018 -0.591065 0.749802 2 6 0 -1.181565 0.842888 0.672523 3 1 0 -1.377974 -2.591886 0.112812 4 6 0 -1.670799 -1.545379 0.090981 5 6 0 -2.452685 1.167127 0.038181 6 6 0 -3.239820 0.217443 -0.520532 7 6 0 -2.831431 -1.167986 -0.501929 8 1 0 -2.742710 2.214188 0.011055 9 1 0 -4.177863 0.487512 -0.996761 10 1 0 -3.472785 -1.912904 -0.965211 11 16 0 2.278060 -0.260385 -0.457453 12 8 0 3.390841 -0.279057 0.508584 13 8 0 1.703254 1.051366 -0.814465 14 6 0 -0.384470 1.851538 1.109527 15 1 0 0.582647 1.693164 1.569428 16 1 0 -0.699371 2.885232 1.002642 17 6 0 0.329949 -1.038993 1.381764 18 1 0 0.946917 -0.404055 2.006683 19 1 0 0.559309 -2.100069 1.408298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486631 0.000000 3 H 2.178658 3.485617 0.000000 4 C 1.451983 2.506265 1.086922 0.000000 5 C 2.517712 1.457142 3.910339 2.823442 0.000000 6 C 2.869619 2.459872 3.429274 2.437892 1.354121 7 C 2.457337 2.853946 2.125544 1.356847 2.426504 8 H 3.492980 2.180637 4.997120 3.910208 1.086824 9 H 3.955240 3.448275 4.307345 3.406053 2.123493 10 H 3.442129 3.940336 2.451812 2.120794 3.396173 11 S 3.320078 3.803034 4.373521 4.188732 4.966225 12 O 4.206388 4.710896 5.314830 5.234326 6.038172 13 O 3.375777 3.252195 4.860771 4.352832 4.244082 14 C 2.503180 1.357832 4.660956 3.772417 2.427697 15 H 2.791589 2.154032 4.932283 4.213311 3.440156 16 H 3.486848 2.124302 5.590271 4.626567 2.637457 17 C 1.367505 2.515785 2.634145 2.434244 3.796739 18 H 2.157784 2.804512 3.711936 3.438746 4.230946 19 H 2.133151 3.497571 2.381856 2.648847 4.650150 6 7 8 9 10 6 C 0.000000 7 C 1.444486 0.000000 8 H 2.125252 3.422006 0.000000 9 H 1.086120 2.190527 2.461050 0.000000 10 H 2.188696 1.086678 4.303370 2.502025 0.000000 11 S 5.538889 5.189664 5.617041 6.521437 6.005069 12 O 6.728392 6.366161 6.639598 7.754932 7.207697 13 O 5.021533 5.058316 4.669072 5.910896 5.966657 14 C 3.671564 4.207367 2.626681 4.548280 5.292755 15 H 4.599667 4.912497 3.709177 5.540882 5.989545 16 H 3.986357 4.820580 2.368287 4.674033 5.881019 17 C 4.235636 3.682291 4.680092 5.320523 4.553329 18 H 4.929689 4.599200 4.944803 6.006574 5.535571 19 H 4.850219 4.001858 5.609673 5.909373 4.682559 11 12 13 14 15 11 S 0.000000 12 O 1.473723 0.000000 13 O 1.475991 2.523576 0.000000 14 C 3.742287 4.376476 2.949680 0.000000 15 H 3.286187 3.591796 2.711200 1.082546 0.000000 16 H 4.570764 5.194868 3.526691 1.085869 1.840066 17 C 2.789997 3.272461 3.328511 2.989929 2.750228 18 H 2.804381 2.869267 3.263307 2.768606 2.173065 19 H 3.133619 3.484701 4.022539 4.073718 3.796725 16 17 18 19 16 H 0.000000 17 C 4.074650 0.000000 18 H 3.812843 1.083660 0.000000 19 H 5.157718 1.085906 1.839773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714878 -0.558723 0.653486 2 6 0 -1.094448 0.870317 0.499073 3 1 0 -1.315148 -2.590136 0.143991 4 6 0 -1.603757 -1.545138 0.066004 5 6 0 -2.374647 1.163803 -0.131973 6 6 0 -3.175188 0.187381 -0.621236 7 6 0 -2.772557 -1.196761 -0.528616 8 1 0 -2.660544 2.209032 -0.215323 9 1 0 -4.119934 0.434232 -1.096815 10 1 0 -3.424845 -1.963983 -0.936980 11 16 0 2.340847 -0.315264 -0.621737 12 8 0 3.469641 -0.283544 0.325193 13 8 0 1.765808 0.976499 -1.045090 14 6 0 -0.285741 1.898460 0.863247 15 1 0 0.688285 1.762009 1.315530 16 1 0 -0.597909 2.925832 0.701476 17 6 0 0.420615 -0.975059 1.291758 18 1 0 1.050763 -0.308085 1.868280 19 1 0 0.645784 -2.033991 1.376339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8861516 0.5748074 0.5187011 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3856013288 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000011 -0.000032 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201020348 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004564 0.000001599 0.000000926 2 6 0.000005719 -0.000002161 0.000006312 3 1 0.000001120 -0.000000811 0.000000272 4 6 -0.000004016 -0.000000075 -0.000003008 5 6 0.000001197 0.000004023 -0.000002366 6 6 0.000000682 0.000000207 -0.000000535 7 6 0.000001335 -0.000002749 0.000002547 8 1 -0.000001495 0.000000878 -0.000001365 9 1 -0.000000848 0.000000909 0.000001580 10 1 0.000000577 -0.000000156 -0.000001395 11 16 0.000024358 -0.000020455 -0.000000040 12 8 -0.000019509 0.000007612 -0.000018111 13 8 0.000009293 0.000005166 0.000030723 14 6 -0.000014775 0.000000862 0.000038699 15 1 -0.000002109 0.000004809 -0.000054866 16 1 0.000000326 0.000002794 0.000000523 17 6 0.000000684 -0.000007090 0.000000470 18 1 -0.000004988 0.000002217 -0.000002757 19 1 -0.000002115 0.000002420 0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054866 RMS 0.000011759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069260 RMS 0.000010454 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -5.94D-08 DEPred=-4.11D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.39D-03 DXMaxT set to 9.11D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00244 0.00438 0.01104 0.01478 0.01634 Eigenvalues --- 0.01779 0.01878 0.01988 0.02050 0.02113 Eigenvalues --- 0.02204 0.02437 0.02625 0.02775 0.03388 Eigenvalues --- 0.05042 0.06238 0.11140 0.14937 0.15956 Eigenvalues --- 0.15998 0.15998 0.16003 0.16018 0.17098 Eigenvalues --- 0.21442 0.21974 0.22292 0.23441 0.24637 Eigenvalues --- 0.27604 0.32569 0.34312 0.34703 0.34813 Eigenvalues --- 0.34923 0.34942 0.34992 0.35664 0.35908 Eigenvalues --- 0.35982 0.36267 0.37936 0.40119 0.44373 Eigenvalues --- 0.53115 0.53704 0.56306 0.57070 0.72931 Eigenvalues --- 1.15739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.55783126D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.14587 -1.04737 -0.15022 0.07379 -0.02208 Iteration 1 RMS(Cart)= 0.00075713 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80933 0.00000 -0.00003 0.00002 -0.00001 2.80932 R2 2.74385 0.00000 0.00001 0.00001 0.00002 2.74387 R3 2.58421 0.00000 0.00002 -0.00001 0.00001 2.58422 R4 2.75360 0.00000 -0.00008 0.00000 -0.00008 2.75352 R5 2.56593 0.00000 0.00004 0.00000 0.00004 2.56598 R6 2.05398 0.00000 -0.00001 0.00000 -0.00001 2.05398 R7 2.56407 0.00000 0.00002 0.00000 0.00002 2.56409 R8 2.55892 0.00000 0.00002 0.00000 0.00002 2.55894 R9 2.05380 0.00000 -0.00001 0.00000 0.00000 2.05380 R10 2.72968 0.00000 -0.00003 0.00000 -0.00002 2.72966 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 2.78493 -0.00003 -0.00005 -0.00004 -0.00009 2.78484 R14 2.78922 0.00001 0.00008 0.00001 0.00009 2.78931 R15 5.12343 0.00000 -0.00046 -0.00137 -0.00183 5.12160 R16 2.04572 -0.00001 -0.00001 -0.00002 -0.00003 2.04569 R17 2.05199 0.00000 0.00001 0.00000 0.00001 2.05201 R18 2.04782 0.00000 0.00003 0.00000 0.00002 2.04784 R19 2.05207 0.00000 0.00002 0.00000 0.00002 2.05208 A1 2.04284 0.00000 -0.00003 0.00000 -0.00003 2.04282 A2 2.15692 0.00000 0.00008 0.00002 0.00011 2.15703 A3 2.08327 0.00000 -0.00006 -0.00002 -0.00008 2.08319 A4 2.05207 0.00000 0.00004 -0.00001 0.00003 2.05210 A5 2.15069 0.00001 -0.00014 0.00002 -0.00012 2.15058 A6 2.07934 -0.00001 0.00011 -0.00002 0.00008 2.07942 A7 2.05056 0.00000 0.00003 0.00000 0.00003 2.05060 A8 2.12966 0.00000 -0.00001 -0.00001 -0.00001 2.12965 A9 2.10252 0.00000 -0.00002 0.00000 -0.00002 2.10250 A10 2.13015 0.00000 0.00000 0.00000 -0.00001 2.13015 A11 2.04657 0.00000 0.00002 0.00001 0.00003 2.04660 A12 2.10627 0.00000 -0.00001 -0.00001 -0.00002 2.10625 A13 2.09786 0.00000 -0.00001 0.00001 0.00000 2.09786 A14 2.10431 0.00000 -0.00001 -0.00001 -0.00002 2.10429 A15 2.08095 0.00000 0.00002 0.00000 0.00002 2.08098 A16 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A17 2.09495 0.00000 -0.00002 0.00000 -0.00002 2.09493 A18 2.07730 0.00000 0.00001 0.00000 0.00002 2.07732 A19 2.05316 -0.00002 0.00003 -0.00001 0.00002 2.05317 A20 1.73014 0.00005 0.00064 0.00023 0.00087 1.73100 A21 2.15615 0.00001 -0.00005 0.00002 -0.00003 2.15612 A22 2.10044 0.00000 -0.00008 -0.00001 -0.00009 2.10035 A23 2.02658 0.00000 0.00013 -0.00001 0.00012 2.02669 A24 1.60114 0.00007 0.00034 0.00064 0.00099 1.60213 A25 2.14572 -0.00001 0.00013 -0.00002 0.00011 2.14583 A26 2.10066 0.00000 -0.00009 0.00001 -0.00008 2.10058 A27 2.02437 0.00000 -0.00003 0.00001 -0.00002 2.02435 D1 0.08336 0.00000 0.00015 0.00013 0.00028 0.08364 D2 -3.00778 0.00000 0.00002 0.00031 0.00033 -3.00746 D3 -3.07687 0.00000 0.00008 0.00022 0.00030 -3.07657 D4 0.11518 0.00000 -0.00005 0.00039 0.00034 0.11552 D5 3.10468 0.00000 -0.00008 -0.00010 -0.00018 3.10450 D6 -0.06854 0.00000 -0.00011 -0.00012 -0.00023 -0.06877 D7 -0.01910 0.00000 -0.00002 -0.00018 -0.00020 -0.01930 D8 3.09087 0.00000 -0.00005 -0.00020 -0.00025 3.09062 D9 0.17323 0.00000 0.00000 -0.00002 -0.00002 0.17321 D10 3.13916 0.00000 0.00011 -0.00008 0.00003 3.13920 D11 -2.98740 0.00000 -0.00007 0.00007 0.00000 -2.98740 D12 -0.02147 0.00000 0.00004 0.00001 0.00005 -0.02142 D13 -0.05179 0.00000 -0.00009 -0.00007 -0.00015 -0.05194 D14 3.11036 0.00000 -0.00014 -0.00005 -0.00019 3.11017 D15 3.04149 0.00000 0.00003 -0.00023 -0.00020 3.04129 D16 -0.07955 0.00000 -0.00002 -0.00021 -0.00023 -0.07978 D17 -0.02592 0.00001 -0.00027 0.00012 -0.00015 -0.02606 D18 3.10886 0.00000 -0.00006 0.00000 -0.00006 3.10880 D19 -3.11631 0.00001 -0.00040 0.00030 -0.00010 -3.11641 D20 0.01847 0.00000 -0.00019 0.00018 -0.00002 0.01845 D21 0.01727 0.00000 0.00001 0.00003 0.00004 0.01731 D22 -3.11605 0.00000 0.00002 -0.00001 0.00001 -3.11604 D23 3.12631 0.00000 -0.00002 0.00001 -0.00001 3.12630 D24 -0.00701 0.00000 0.00000 -0.00003 -0.00004 -0.00705 D25 -0.00031 0.00000 -0.00002 -0.00003 -0.00005 -0.00035 D26 -3.12986 0.00000 -0.00007 -0.00001 -0.00009 -3.12995 D27 3.12004 0.00000 0.00004 -0.00005 -0.00001 3.12003 D28 -0.00952 0.00000 -0.00002 -0.00003 -0.00005 -0.00957 D29 0.01943 0.00000 0.00006 0.00005 0.00011 0.01954 D30 -3.13035 0.00000 0.00005 0.00009 0.00013 -3.13022 D31 -3.13404 0.00000 0.00012 0.00003 0.00015 -3.13389 D32 -0.00064 0.00000 0.00010 0.00007 0.00018 -0.00046 D33 -1.17791 0.00000 -0.00100 -0.00014 -0.00115 -1.17905 D34 -2.19387 0.00000 0.00084 0.00044 0.00128 -2.19259 D35 1.28740 0.00000 0.00027 -0.00007 0.00020 1.28760 D36 -1.84764 0.00001 0.00007 0.00005 0.00011 -1.84752 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-5.991268D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797040 -0.590784 0.749652 2 6 0 -1.181857 0.843095 0.672393 3 1 0 -1.377589 -2.591670 0.112403 4 6 0 -1.670648 -1.545228 0.090769 5 6 0 -2.453145 1.167109 0.038370 6 6 0 -3.240192 0.217290 -0.520270 7 6 0 -2.831461 -1.168028 -0.501929 8 1 0 -2.743446 2.214096 0.011420 9 1 0 -4.178429 0.487205 -0.996200 10 1 0 -3.472671 -1.913045 -0.965249 11 16 0 2.278454 -0.260722 -0.457225 12 8 0 3.391482 -0.281108 0.508418 13 8 0 1.704739 1.051849 -0.813177 14 6 0 -0.384690 1.851823 1.109158 15 1 0 0.582499 1.693491 1.568887 16 1 0 -0.699754 2.885472 1.002255 17 6 0 0.329952 -1.038653 1.381620 18 1 0 0.946923 -0.403783 2.006627 19 1 0 0.559360 -2.099731 1.408005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486627 0.000000 3 H 2.178685 3.485614 0.000000 4 C 1.451993 2.506250 1.086918 0.000000 5 C 2.517695 1.457101 3.910335 2.823441 0.000000 6 C 2.869612 2.459841 3.429260 2.437890 1.354133 7 C 2.457343 2.853916 2.125537 1.356856 2.426501 8 H 3.492969 2.180617 4.997114 3.910206 1.086823 9 H 3.955231 3.448232 4.307340 3.406061 2.123490 10 H 3.442130 3.940305 2.451782 2.120790 3.396179 11 S 3.320265 3.803708 4.373150 4.188754 4.967126 12 O 4.206877 4.712340 5.314090 5.234271 6.039697 13 O 3.376326 3.253142 4.861344 4.353753 4.245753 14 C 2.503119 1.357856 4.660901 3.772368 2.427741 15 H 2.791449 2.154026 4.932129 4.213171 3.440159 16 H 3.486779 2.124273 5.590204 4.626505 2.637465 17 C 1.367510 2.515859 2.634097 2.434197 3.796753 18 H 2.157860 2.804744 3.711911 3.438762 4.231098 19 H 2.133113 3.497597 2.381672 2.648683 4.650089 6 7 8 9 10 6 C 0.000000 7 C 1.444473 0.000000 8 H 2.125249 3.421993 0.000000 9 H 1.086118 2.190530 2.461022 0.000000 10 H 2.188694 1.086677 4.303365 2.502050 0.000000 11 S 5.539668 5.190032 5.618169 6.522364 6.005306 12 O 6.729465 6.366510 6.641565 7.756142 7.207739 13 O 5.023408 5.059826 4.670881 5.913036 5.968190 14 C 3.671597 4.207350 2.626785 4.548315 5.292733 15 H 4.599643 4.912402 3.709264 5.540870 5.989437 16 H 3.986364 4.820540 2.368369 4.674043 5.880978 17 C 4.235624 3.682259 4.680129 5.320505 4.553273 18 H 4.929794 4.599251 4.944993 6.006668 5.535587 19 H 4.850096 4.001698 5.609642 5.909238 4.682356 11 12 13 14 15 11 S 0.000000 12 O 1.473674 0.000000 13 O 1.476039 2.523586 0.000000 14 C 3.742824 4.378328 2.949753 0.000000 15 H 3.286387 3.593609 2.710232 1.082532 0.000000 16 H 4.571470 5.197049 3.526976 1.085875 1.840126 17 C 2.789837 3.272510 3.328269 2.989951 2.750175 18 H 2.804284 2.869765 3.262582 2.768827 2.173241 19 H 3.133101 3.483900 4.022188 4.073735 3.796703 16 17 18 19 16 H 0.000000 17 C 4.074675 0.000000 18 H 3.813070 1.083673 0.000000 19 H 5.157737 1.085914 1.839781 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714947 -0.558358 0.653331 2 6 0 -1.095085 0.870500 0.498679 3 1 0 -1.314395 -2.590075 0.143962 4 6 0 -1.603454 -1.545204 0.065985 5 6 0 -2.375514 1.163396 -0.132080 6 6 0 -3.175766 0.186585 -0.621072 7 6 0 -2.772509 -1.197363 -0.528467 8 1 0 -2.661901 2.208488 -0.215441 9 1 0 -4.120758 0.433013 -1.096379 10 1 0 -3.424497 -1.964899 -0.936715 11 16 0 2.341137 -0.315101 -0.621554 12 8 0 3.470165 -0.284704 0.325064 13 8 0 1.766939 0.977336 -1.044156 14 6 0 -0.286521 1.898946 0.862406 15 1 0 0.687605 1.762814 1.314535 16 1 0 -0.599069 2.926176 0.700431 17 6 0 0.420662 -0.974279 1.291676 18 1 0 1.050680 -0.307127 1.868158 19 1 0 0.646098 -2.033159 1.376305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8863984 0.5746759 0.5185310 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3594862495 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000031 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201020439 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005793 -0.000014920 -0.000005508 2 6 0.000060520 0.000000960 0.000026514 3 1 0.000003030 -0.000002261 0.000002526 4 6 -0.000013061 0.000009792 -0.000003535 5 6 -0.000020712 0.000002713 -0.000015251 6 6 0.000003123 0.000012345 0.000006904 7 6 0.000009787 -0.000010985 0.000002245 8 1 0.000000571 0.000002801 -0.000001907 9 1 -0.000000446 -0.000000413 -0.000002159 10 1 -0.000001761 0.000000351 -0.000000898 11 16 -0.000028359 0.000024946 -0.000050302 12 8 0.000016189 0.000005926 0.000019072 13 8 0.000022584 -0.000038438 0.000039606 14 6 -0.000054064 -0.000007195 0.000034282 15 1 0.000004597 0.000009812 -0.000057180 16 1 0.000010223 0.000003225 0.000005967 17 6 0.000011840 -0.000010016 -0.000002093 18 1 -0.000016484 0.000003064 -0.000005324 19 1 -0.000001784 0.000008292 0.000007040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060520 RMS 0.000019917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000051810 RMS 0.000012499 Search for a local minimum. Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.18D-08 DEPred=-5.99D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.01D-03 DXMaxT set to 9.11D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00228 0.00419 0.00691 0.01486 0.01628 Eigenvalues --- 0.01788 0.01877 0.01991 0.02049 0.02103 Eigenvalues --- 0.02208 0.02437 0.02634 0.02751 0.03343 Eigenvalues --- 0.04737 0.06164 0.09418 0.15008 0.15939 Eigenvalues --- 0.15998 0.15998 0.16003 0.16022 0.17120 Eigenvalues --- 0.21483 0.22011 0.22392 0.24208 0.25072 Eigenvalues --- 0.28766 0.32473 0.34469 0.34746 0.34816 Eigenvalues --- 0.34932 0.34987 0.35399 0.35741 0.35906 Eigenvalues --- 0.36127 0.36390 0.38684 0.39783 0.42610 Eigenvalues --- 0.53124 0.53621 0.56347 0.58368 0.72807 Eigenvalues --- 1.29121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.94066376D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.22350 -3.39420 0.89935 0.30380 -0.03245 Iteration 1 RMS(Cart)= 0.00146070 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80932 0.00000 0.00000 0.00000 0.00000 2.80932 R2 2.74387 0.00000 0.00003 0.00001 0.00004 2.74391 R3 2.58422 -0.00001 -0.00001 -0.00001 -0.00002 2.58419 R4 2.75352 0.00002 -0.00006 0.00004 -0.00001 2.75351 R5 2.56598 -0.00002 0.00003 -0.00002 0.00001 2.56599 R6 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R7 2.56409 -0.00001 0.00000 0.00000 0.00000 2.56409 R8 2.55894 -0.00001 0.00002 -0.00001 0.00001 2.55895 R9 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R10 2.72966 0.00001 -0.00001 0.00002 0.00001 2.72967 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 2.78484 0.00002 -0.00015 0.00001 -0.00013 2.78471 R14 2.78931 -0.00004 0.00009 -0.00003 0.00006 2.78937 R15 5.12160 0.00000 -0.00356 0.00010 -0.00346 5.11813 R16 2.04569 -0.00001 -0.00005 0.00000 -0.00005 2.04564 R17 2.05201 0.00000 0.00002 -0.00001 0.00002 2.05202 R18 2.04784 -0.00001 0.00001 0.00000 0.00001 2.04786 R19 2.05208 -0.00001 0.00000 0.00000 0.00000 2.05208 A1 2.04282 0.00000 -0.00002 0.00000 -0.00002 2.04279 A2 2.15703 -0.00002 0.00009 -0.00006 0.00003 2.15706 A3 2.08319 0.00001 -0.00007 0.00006 -0.00001 2.08318 A4 2.05210 -0.00001 0.00001 -0.00001 0.00000 2.05210 A5 2.15058 0.00002 -0.00004 0.00000 -0.00004 2.15053 A6 2.07942 -0.00002 0.00002 0.00003 0.00005 2.07948 A7 2.05060 0.00000 0.00002 -0.00001 0.00001 2.05060 A8 2.12965 0.00000 -0.00002 0.00000 -0.00002 2.12963 A9 2.10250 0.00000 -0.00001 0.00001 0.00000 2.10251 A10 2.13015 0.00000 -0.00001 0.00000 -0.00001 2.13013 A11 2.04660 0.00000 0.00005 -0.00001 0.00004 2.04664 A12 2.10625 0.00000 -0.00004 0.00001 -0.00003 2.10623 A13 2.09786 0.00000 0.00001 0.00000 0.00001 2.09786 A14 2.10429 0.00000 -0.00004 0.00001 -0.00003 2.10426 A15 2.08098 0.00000 0.00003 -0.00001 0.00002 2.08100 A16 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A17 2.09493 0.00000 -0.00002 0.00001 -0.00001 2.09492 A18 2.07732 0.00000 0.00002 -0.00001 0.00001 2.07732 A19 2.05317 -0.00002 -0.00004 0.00004 0.00000 2.05317 A20 1.73100 0.00005 0.00125 0.00030 0.00154 1.73255 A21 2.15612 0.00000 0.00007 -0.00006 0.00001 2.15614 A22 2.10035 0.00001 -0.00012 0.00005 -0.00007 2.10028 A23 2.02669 -0.00001 0.00005 0.00000 0.00006 2.02675 A24 1.60213 0.00005 0.00176 0.00084 0.00261 1.60473 A25 2.14583 -0.00002 0.00000 -0.00005 -0.00005 2.14578 A26 2.10058 0.00001 -0.00004 0.00004 0.00000 2.10058 A27 2.02435 0.00001 0.00004 0.00001 0.00005 2.02440 D1 0.08364 0.00000 0.00049 0.00030 0.00079 0.08444 D2 -3.00746 0.00000 0.00069 0.00003 0.00072 -3.00674 D3 -3.07657 0.00000 0.00066 0.00044 0.00110 -3.07547 D4 0.11552 0.00000 0.00086 0.00017 0.00103 0.11655 D5 3.10450 0.00000 -0.00032 -0.00006 -0.00037 3.10413 D6 -0.06877 0.00000 -0.00039 -0.00012 -0.00051 -0.06928 D7 -0.01930 0.00000 -0.00048 -0.00019 -0.00066 -0.01996 D8 3.09062 0.00000 -0.00055 -0.00025 -0.00081 3.08981 D9 0.17321 0.00000 -0.00017 -0.00007 -0.00023 0.17298 D10 3.13920 -0.00001 -0.00017 -0.00006 -0.00023 3.13897 D11 -2.98740 0.00001 0.00001 0.00008 0.00008 -2.98732 D12 -0.02142 0.00000 0.00001 0.00008 0.00009 -0.02133 D13 -0.05194 0.00000 -0.00028 -0.00033 -0.00061 -0.05255 D14 3.11017 0.00000 -0.00026 -0.00014 -0.00040 3.10978 D15 3.04129 0.00000 -0.00047 -0.00006 -0.00054 3.04075 D16 -0.07978 0.00000 -0.00045 0.00012 -0.00033 -0.08011 D17 -0.02606 0.00002 0.00021 0.00048 0.00069 -0.02537 D18 3.10880 0.00001 0.00001 0.00023 0.00024 3.10903 D19 -3.11641 0.00002 0.00041 0.00020 0.00062 -3.11580 D20 0.01845 0.00001 0.00022 -0.00005 0.00016 0.01861 D21 0.01731 0.00000 0.00006 -0.00006 0.00000 0.01730 D22 -3.11604 0.00000 -0.00002 0.00006 0.00005 -3.11600 D23 3.12630 0.00000 -0.00002 -0.00013 -0.00015 3.12615 D24 -0.00705 0.00000 -0.00010 0.00000 -0.00010 -0.00715 D25 -0.00035 0.00000 -0.00006 0.00015 0.00009 -0.00027 D26 -3.12995 0.00000 -0.00010 0.00020 0.00011 -3.12984 D27 3.12003 0.00000 -0.00008 -0.00004 -0.00013 3.11990 D28 -0.00957 0.00000 -0.00012 0.00001 -0.00011 -0.00967 D29 0.01954 0.00000 0.00018 0.00006 0.00024 0.01978 D30 -3.13022 0.00000 0.00026 -0.00007 0.00019 -3.13003 D31 -3.13389 0.00000 0.00022 0.00000 0.00022 -3.13368 D32 -0.00046 0.00000 0.00029 -0.00013 0.00017 -0.00030 D33 -1.17905 0.00001 -0.00102 -0.00045 -0.00148 -1.18053 D34 -2.19259 0.00000 0.00173 0.00081 0.00254 -2.19005 D35 1.28760 0.00000 -0.00017 -0.00044 -0.00061 1.28699 D36 -1.84752 0.00001 0.00002 -0.00019 -0.00017 -1.84770 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006982 0.001800 NO RMS Displacement 0.001459 0.001200 NO Predicted change in Energy=-5.032002D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797004 -0.590311 0.749253 2 6 0 -1.182312 0.843446 0.672212 3 1 0 -1.376674 -2.591240 0.111257 4 6 0 -1.670251 -1.544934 0.090103 5 6 0 -2.454120 1.167045 0.039041 6 6 0 -3.240915 0.217036 -0.519645 7 6 0 -2.831420 -1.168071 -0.502114 8 1 0 -2.744978 2.213892 0.012574 9 1 0 -4.179514 0.486673 -0.995018 10 1 0 -3.472354 -1.913216 -0.965609 11 16 0 2.279375 -0.261712 -0.456935 12 8 0 3.392415 -0.284803 0.508526 13 8 0 1.707597 1.052128 -0.811446 14 6 0 -0.385149 1.852390 1.108503 15 1 0 0.582609 1.694361 1.567076 16 1 0 -0.700723 2.885931 1.001965 17 6 0 0.329886 -1.037971 1.381525 18 1 0 0.946492 -0.402968 2.006769 19 1 0 0.559528 -2.098997 1.407889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486626 0.000000 3 H 2.178709 3.485615 0.000000 4 C 1.452014 2.506250 1.086918 0.000000 5 C 2.517685 1.457093 3.910346 2.823453 0.000000 6 C 2.869601 2.459829 3.429262 2.437891 1.354139 7 C 2.457351 2.853909 2.125539 1.356856 2.426514 8 H 3.492972 2.180635 4.997127 3.910220 1.086824 9 H 3.955219 3.448212 4.307355 3.406070 2.123480 10 H 3.442140 3.940297 2.451781 2.120786 3.396194 11 S 3.320689 3.805210 4.372212 4.188730 4.969237 12 O 4.207435 4.714643 5.312408 5.233889 6.042371 13 O 3.377338 3.255205 4.861917 4.355155 4.249285 14 C 2.503093 1.357861 4.660844 3.772324 2.427774 15 H 2.791396 2.154016 4.931995 4.213058 3.440157 16 H 3.486745 2.124243 5.590140 4.626450 2.637460 17 C 1.367497 2.515869 2.634117 2.434200 3.796715 18 H 2.157828 2.804709 3.711954 3.438756 4.230964 19 H 2.133099 3.497599 2.381689 2.648672 4.650038 6 7 8 9 10 6 C 0.000000 7 C 1.444477 0.000000 8 H 2.125240 3.421995 0.000000 9 H 1.086118 2.190546 2.460979 0.000000 10 H 2.188703 1.086677 4.303364 2.502081 0.000000 11 S 5.541365 5.190737 5.620780 6.524328 6.005714 12 O 6.731273 6.366920 6.645076 7.758217 7.207625 13 O 5.026957 5.062375 4.674840 5.917053 5.970672 14 C 3.671600 4.207316 2.626887 4.548317 5.292690 15 H 4.599590 4.912297 3.709343 5.540817 5.989310 16 H 3.986336 4.820483 2.368440 4.674009 5.880910 17 C 4.235576 3.682238 4.680110 5.320450 4.553254 18 H 4.929660 4.599184 4.944868 6.006507 5.535529 19 H 4.850027 4.001658 5.609606 5.909161 4.682316 11 12 13 14 15 11 S 0.000000 12 O 1.473603 0.000000 13 O 1.476070 2.523553 0.000000 14 C 3.744290 4.381502 2.950629 0.000000 15 H 3.286617 3.596196 2.708399 1.082506 0.000000 16 H 4.573514 5.201040 3.528639 1.085884 1.840145 17 C 2.789807 3.272380 3.328021 2.989983 2.750260 18 H 2.804705 2.870755 3.261736 2.768897 2.173598 19 H 3.132261 3.482154 4.021579 4.073758 3.796766 16 17 18 19 16 H 0.000000 17 C 4.074706 0.000000 18 H 3.813110 1.083680 0.000000 19 H 5.157762 1.085913 1.839813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.714996 -0.557541 0.653065 2 6 0 -1.096279 0.870946 0.497815 3 1 0 -1.312641 -2.589920 0.144116 4 6 0 -1.602690 -1.545332 0.066027 5 6 0 -2.377348 1.162524 -0.132238 6 6 0 -3.176896 0.184866 -0.620705 7 6 0 -2.772251 -1.198682 -0.528127 8 1 0 -2.664764 2.207326 -0.215708 9 1 0 -4.122352 0.430340 -1.095583 10 1 0 -3.423610 -1.966895 -0.936105 11 16 0 2.341874 -0.315041 -0.621185 12 8 0 3.470881 -0.286284 0.325399 13 8 0 1.769048 0.978230 -1.043209 14 6 0 -0.288203 1.900162 0.860463 15 1 0 0.686535 1.764974 1.311493 16 1 0 -0.601727 2.927071 0.698268 17 6 0 0.420704 -0.972340 1.291950 18 1 0 1.050051 -0.304415 1.868284 19 1 0 0.646861 -2.031017 1.377169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8867237 0.5744101 0.5182236 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3041802874 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000268 0.000068 -0.000118 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201020614 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020515 -0.000030060 -0.000010850 2 6 0.000081295 0.000008627 0.000045822 3 1 0.000003037 -0.000002545 0.000002753 4 6 -0.000010402 0.000015953 -0.000000735 5 6 -0.000030031 -0.000000068 -0.000028755 6 6 0.000005402 0.000020451 0.000011424 7 6 0.000013337 -0.000013564 0.000002757 8 1 0.000003359 0.000003038 0.000000104 9 1 0.000000023 -0.000002702 -0.000004420 10 1 -0.000003306 0.000000806 0.000000634 11 16 -0.000092357 0.000077951 -0.000094555 12 8 0.000067237 -0.000001961 0.000062390 13 8 0.000031644 -0.000078865 0.000036933 14 6 -0.000073380 -0.000004078 0.000013497 15 1 0.000010490 0.000006878 -0.000042943 16 1 0.000015519 0.000001112 0.000008462 17 6 0.000016520 -0.000009786 -0.000006410 18 1 -0.000018246 0.000000069 -0.000004717 19 1 0.000000373 0.000008743 0.000008609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094555 RMS 0.000033169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000091810 RMS 0.000018127 Search for a local minimum. Step number 22 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.75D-07 DEPred=-5.03D-08 R= 3.48D+00 Trust test= 3.48D+00 RLast= 6.11D-03 DXMaxT set to 9.11D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00181 0.00409 0.00519 0.01481 0.01625 Eigenvalues --- 0.01788 0.01867 0.01990 0.02049 0.02105 Eigenvalues --- 0.02218 0.02416 0.02440 0.02737 0.03214 Eigenvalues --- 0.04618 0.05973 0.08917 0.15031 0.15905 Eigenvalues --- 0.15998 0.15998 0.16003 0.16023 0.16793 Eigenvalues --- 0.21319 0.22024 0.22406 0.24289 0.25015 Eigenvalues --- 0.28048 0.32473 0.34487 0.34751 0.34814 Eigenvalues --- 0.34930 0.34987 0.35184 0.35821 0.35916 Eigenvalues --- 0.36245 0.36560 0.38351 0.39649 0.41102 Eigenvalues --- 0.53160 0.53380 0.56515 0.58120 0.73521 Eigenvalues --- 1.48814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.57182037D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.26349 -1.45191 -0.74663 0.93583 -0.00078 Iteration 1 RMS(Cart)= 0.00149722 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80932 0.00001 0.00003 0.00002 0.00005 2.80936 R2 2.74391 -0.00001 0.00004 -0.00004 0.00001 2.74391 R3 2.58419 0.00000 -0.00005 0.00002 -0.00003 2.58416 R4 2.75351 0.00003 0.00006 0.00001 0.00007 2.75358 R5 2.56599 -0.00003 -0.00003 -0.00001 -0.00004 2.56594 R6 2.05398 0.00000 0.00001 0.00000 0.00001 2.05399 R7 2.56409 -0.00001 -0.00002 0.00000 -0.00002 2.56407 R8 2.55895 -0.00001 -0.00001 -0.00001 -0.00002 2.55894 R9 2.05380 0.00000 0.00001 0.00000 0.00001 2.05381 R10 2.72967 0.00001 0.00004 0.00000 0.00003 2.72970 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 2.78471 0.00009 -0.00012 0.00008 -0.00004 2.78467 R14 2.78937 -0.00009 -0.00001 -0.00003 -0.00004 2.78933 R15 5.11813 0.00000 -0.00336 -0.00150 -0.00486 5.11327 R16 2.04564 0.00000 -0.00005 0.00001 -0.00004 2.04560 R17 2.05202 0.00000 0.00002 -0.00001 0.00001 2.05203 R18 2.04786 -0.00001 -0.00002 0.00001 -0.00001 2.04785 R19 2.05208 -0.00001 -0.00002 0.00001 -0.00001 2.05206 A1 2.04279 0.00001 0.00000 0.00001 0.00000 2.04280 A2 2.15706 -0.00002 -0.00003 -0.00002 -0.00005 2.15701 A3 2.08318 0.00001 0.00004 0.00001 0.00005 2.08324 A4 2.05210 -0.00001 -0.00004 -0.00001 -0.00005 2.05204 A5 2.15053 0.00004 0.00009 0.00001 0.00010 2.15063 A6 2.07948 -0.00003 -0.00005 -0.00001 -0.00006 2.07942 A7 2.05060 0.00000 -0.00002 0.00000 -0.00002 2.05058 A8 2.12963 0.00000 -0.00001 0.00000 -0.00001 2.12962 A9 2.10251 0.00000 0.00003 0.00000 0.00002 2.10253 A10 2.13013 0.00000 -0.00001 0.00000 -0.00001 2.13012 A11 2.04664 0.00000 0.00003 -0.00003 0.00000 2.04664 A12 2.10623 0.00000 -0.00002 0.00003 0.00001 2.10623 A13 2.09786 0.00000 0.00002 -0.00001 0.00001 2.09788 A14 2.10426 0.00000 -0.00002 0.00002 0.00000 2.10427 A15 2.08100 0.00000 0.00000 -0.00002 -0.00002 2.08098 A16 2.11091 0.00000 -0.00001 0.00001 0.00000 2.11091 A17 2.09492 0.00000 0.00001 0.00000 0.00001 2.09493 A18 2.07732 0.00000 0.00000 -0.00001 -0.00001 2.07731 A19 2.05317 0.00000 0.00001 0.00000 0.00001 2.05318 A20 1.73255 0.00003 0.00138 0.00011 0.00149 1.73404 A21 2.15614 0.00000 0.00008 -0.00007 0.00001 2.15615 A22 2.10028 0.00002 -0.00002 0.00005 0.00003 2.10030 A23 2.02675 -0.00002 -0.00006 0.00002 -0.00004 2.02671 A24 1.60473 0.00003 0.00282 0.00046 0.00328 1.60801 A25 2.14578 -0.00002 -0.00018 0.00001 -0.00017 2.14561 A26 2.10058 0.00002 0.00009 0.00000 0.00009 2.10066 A27 2.02440 0.00000 0.00008 -0.00002 0.00006 2.02446 D1 0.08444 0.00000 0.00082 0.00000 0.00082 0.08526 D2 -3.00674 0.00000 0.00080 0.00020 0.00100 -3.00574 D3 -3.07547 0.00000 0.00124 -0.00004 0.00120 -3.07427 D4 0.11655 0.00000 0.00123 0.00015 0.00138 0.11793 D5 3.10413 0.00000 -0.00036 0.00000 -0.00036 3.10377 D6 -0.06928 0.00000 -0.00050 -0.00008 -0.00058 -0.06986 D7 -0.01996 0.00000 -0.00077 0.00004 -0.00072 -0.02069 D8 3.08981 0.00000 -0.00090 -0.00004 -0.00094 3.08887 D9 0.17298 0.00000 -0.00030 0.00016 -0.00014 0.17285 D10 3.13897 -0.00001 -0.00037 0.00007 -0.00030 3.13867 D11 -2.98732 0.00001 0.00013 0.00012 0.00025 -2.98707 D12 -0.02133 0.00000 0.00007 0.00002 0.00009 -0.02124 D13 -0.05255 0.00000 -0.00066 0.00005 -0.00061 -0.05315 D14 3.10978 0.00000 -0.00034 -0.00001 -0.00035 3.10942 D15 3.04075 0.00000 -0.00064 -0.00013 -0.00077 3.03998 D16 -0.08011 0.00000 -0.00032 -0.00020 -0.00052 -0.08063 D17 -0.02537 0.00002 0.00112 0.00004 0.00116 -0.02421 D18 3.10903 0.00001 0.00034 -0.00006 0.00028 3.10932 D19 -3.11580 0.00002 0.00111 0.00024 0.00134 -3.11445 D20 0.01861 0.00001 0.00033 0.00014 0.00047 0.01908 D21 0.01730 0.00000 -0.00003 0.00011 0.00008 0.01738 D22 -3.11600 0.00000 0.00003 0.00011 0.00014 -3.11586 D23 3.12615 0.00000 -0.00017 0.00002 -0.00015 3.12600 D24 -0.00715 0.00000 -0.00012 0.00003 -0.00009 -0.00724 D25 -0.00027 0.00000 0.00013 -0.00003 0.00010 -0.00016 D26 -3.12984 0.00000 0.00021 -0.00002 0.00020 -3.12964 D27 3.11990 0.00000 -0.00020 0.00004 -0.00016 3.11974 D28 -0.00967 0.00000 -0.00012 0.00005 -0.00007 -0.00974 D29 0.01978 0.00000 0.00023 -0.00005 0.00018 0.01996 D30 -3.13003 0.00000 0.00018 -0.00006 0.00012 -3.12991 D31 -3.13368 0.00000 0.00015 -0.00006 0.00009 -3.13359 D32 -0.00030 0.00000 0.00010 -0.00007 0.00003 -0.00027 D33 -1.18053 0.00001 -0.00100 -0.00005 -0.00105 -1.18158 D34 -2.19005 -0.00001 0.00254 -0.00005 0.00248 -2.18756 D35 1.28699 0.00001 -0.00100 0.00006 -0.00095 1.28604 D36 -1.84770 0.00002 -0.00025 0.00015 -0.00010 -1.84780 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005818 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-7.093484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797010 -0.589988 0.748786 2 6 0 -1.182743 0.843701 0.672115 3 1 0 -1.375853 -2.590872 0.109919 4 6 0 -1.669934 -1.544692 0.089320 5 6 0 -2.455139 1.166954 0.039864 6 6 0 -3.241718 0.216819 -0.518889 7 6 0 -2.831495 -1.168103 -0.502278 8 1 0 -2.746485 2.213682 0.013948 9 1 0 -4.180666 0.486210 -0.993717 10 1 0 -3.472239 -1.913318 -0.965925 11 16 0 2.280637 -0.262518 -0.456442 12 8 0 3.393402 -0.287882 0.509250 13 8 0 1.710531 1.052324 -0.809834 14 6 0 -0.385538 1.852906 1.107658 15 1 0 0.583119 1.695274 1.564413 16 1 0 -0.701645 2.886341 1.001626 17 6 0 0.329753 -1.037460 1.381380 18 1 0 0.945815 -0.402285 2.006976 19 1 0 0.559696 -2.098413 1.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486652 0.000000 3 H 2.178703 3.485634 0.000000 4 C 1.452016 2.506278 1.086922 0.000000 5 C 2.517699 1.457129 3.910373 2.823476 0.000000 6 C 2.869588 2.459848 3.429282 2.437897 1.354131 7 C 2.457337 2.853934 2.125547 1.356846 2.426531 8 H 3.492994 2.180670 4.997157 3.910245 1.086828 9 H 3.955205 3.448237 4.307368 3.406069 2.123475 10 H 3.442134 3.940320 2.451806 2.120785 3.396201 11 S 3.321405 3.806884 4.371718 4.189134 4.971648 12 O 4.208111 4.716789 5.311217 5.233860 6.045023 13 O 3.378499 3.257412 4.862571 4.356664 4.252991 14 C 2.503164 1.357839 4.660833 3.772315 2.427748 15 H 2.791492 2.153982 4.931954 4.213019 3.440114 16 H 3.486816 2.124243 5.590130 4.626439 2.637426 17 C 1.367480 2.515844 2.634159 2.434225 3.796674 18 H 2.157710 2.804477 3.711992 3.438698 4.230665 19 H 2.133129 3.497613 2.381859 2.648799 4.650052 6 7 8 9 10 6 C 0.000000 7 C 1.444495 0.000000 8 H 2.125238 3.422015 0.000000 9 H 1.086120 2.190554 2.460980 0.000000 10 H 2.188713 1.086677 4.303371 2.502074 0.000000 11 S 5.543471 5.191925 5.623593 6.526691 6.006688 12 O 6.733246 6.367677 6.648410 7.760453 7.207996 13 O 5.030655 5.065066 4.678927 5.921191 5.973316 14 C 3.671539 4.207266 2.626867 4.548256 5.292628 15 H 4.599495 4.912202 3.709306 5.540714 5.989197 16 H 3.986262 4.820425 2.368406 4.673929 5.880831 17 C 4.235522 3.682218 4.680068 5.320389 4.553253 18 H 4.929373 4.599011 4.944544 6.006196 5.535392 19 H 4.850053 4.001736 5.609608 5.909179 4.682428 11 12 13 14 15 11 S 0.000000 12 O 1.473584 0.000000 13 O 1.476048 2.523527 0.000000 14 C 3.745653 4.384227 2.951476 0.000000 15 H 3.286088 3.597772 2.705826 1.082483 0.000000 16 H 4.575509 5.204568 3.530382 1.085888 1.840106 17 C 2.789995 3.272372 3.327937 2.990114 2.750551 18 H 2.805302 2.871751 3.261150 2.768963 2.174204 19 H 3.131676 3.480694 4.021105 4.073874 3.796992 16 17 18 19 16 H 0.000000 17 C 4.074826 0.000000 18 H 3.813123 1.083674 0.000000 19 H 5.157877 1.085905 1.839837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.715168 -0.556933 0.652640 2 6 0 -1.097407 0.871295 0.497099 3 1 0 -1.311256 -2.589787 0.143791 4 6 0 -1.602192 -1.545436 0.065782 5 6 0 -2.379175 1.161806 -0.132105 6 6 0 -3.178160 0.183486 -0.620147 7 6 0 -2.772282 -1.199739 -0.527863 8 1 0 -2.667464 2.206377 -0.215499 9 1 0 -4.124061 0.428169 -1.094549 10 1 0 -3.423180 -1.968470 -0.935605 11 16 0 2.342855 -0.314975 -0.620812 12 8 0 3.471600 -0.287599 0.326096 13 8 0 1.771228 0.978941 -1.042406 14 6 0 -0.289674 1.901200 0.858470 15 1 0 0.685996 1.766875 1.307685 16 1 0 -0.604110 2.927840 0.696316 17 6 0 0.420586 -0.970796 1.292001 18 1 0 1.049163 -0.302166 1.868347 19 1 0 0.647441 -2.029276 1.377722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871571 0.5740954 0.5178776 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2400511518 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 0.000071 -0.000094 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201020748 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016253 -0.000019287 -0.000011075 2 6 0.000054525 0.000005797 0.000023255 3 1 0.000001003 -0.000000966 0.000001628 4 6 -0.000005473 0.000010454 0.000004421 5 6 -0.000024245 -0.000002838 -0.000015056 6 6 0.000002483 0.000013934 0.000008508 7 6 0.000007764 -0.000007293 -0.000000555 8 1 0.000003803 0.000001276 0.000000557 9 1 0.000000836 -0.000002545 -0.000004627 10 1 -0.000002536 0.000000752 0.000001074 11 16 -0.000097524 0.000079400 -0.000084820 12 8 0.000074044 -0.000007353 0.000065394 13 8 0.000024769 -0.000071721 0.000019834 14 6 -0.000044995 -0.000000367 -0.000002342 15 1 0.000008250 -0.000000547 -0.000012402 16 1 0.000009871 -0.000000970 0.000005448 17 6 0.000011063 -0.000001432 -0.000003590 18 1 -0.000009091 -0.000000805 -0.000000183 19 1 0.000001705 0.000004510 0.000004532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097524 RMS 0.000028822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000099004 RMS 0.000015347 Search for a local minimum. Step number 23 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.34D-07 DEPred=-7.09D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.55D-03 DXMaxT set to 9.11D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00174 0.00400 0.00535 0.01481 0.01626 Eigenvalues --- 0.01762 0.01862 0.01987 0.02051 0.02077 Eigenvalues --- 0.02186 0.02226 0.02445 0.02748 0.03186 Eigenvalues --- 0.04577 0.06000 0.08874 0.14997 0.15718 Eigenvalues --- 0.15997 0.15998 0.16003 0.16026 0.16170 Eigenvalues --- 0.20634 0.22006 0.22413 0.23629 0.24504 Eigenvalues --- 0.26796 0.32526 0.34309 0.34520 0.34764 Eigenvalues --- 0.34823 0.34934 0.34988 0.35812 0.35924 Eigenvalues --- 0.36113 0.36275 0.38223 0.40153 0.41095 Eigenvalues --- 0.53156 0.53421 0.56710 0.57518 0.74538 Eigenvalues --- 1.39501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.96025543D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62957 -0.89805 -0.34012 1.02304 -0.41444 Iteration 1 RMS(Cart)= 0.00035188 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80936 0.00001 0.00002 0.00000 0.00002 2.80939 R2 2.74391 -0.00001 -0.00002 0.00000 -0.00002 2.74390 R3 2.58416 0.00000 -0.00001 0.00000 -0.00001 2.58416 R4 2.75358 0.00002 0.00007 0.00001 0.00008 2.75365 R5 2.56594 -0.00002 -0.00004 0.00000 -0.00005 2.56590 R6 2.05399 0.00000 0.00001 0.00000 0.00000 2.05399 R7 2.56407 0.00000 -0.00001 0.00000 -0.00001 2.56406 R8 2.55894 -0.00001 -0.00002 0.00000 -0.00002 2.55891 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.72970 0.00001 0.00002 0.00000 0.00003 2.72973 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 2.78467 0.00010 0.00005 0.00004 0.00009 2.78476 R14 2.78933 -0.00008 -0.00007 -0.00003 -0.00010 2.78923 R15 5.11327 0.00000 -0.00131 -0.00001 -0.00132 5.11195 R16 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 R17 2.05203 0.00000 0.00000 0.00000 -0.00001 2.05202 R18 2.04785 -0.00001 -0.00001 0.00000 -0.00001 2.04784 R19 2.05206 0.00000 -0.00001 0.00000 -0.00001 2.05205 A1 2.04280 0.00000 0.00002 0.00000 0.00002 2.04282 A2 2.15701 -0.00002 -0.00008 0.00000 -0.00008 2.15693 A3 2.08324 0.00001 0.00007 0.00000 0.00007 2.08330 A4 2.05204 -0.00001 -0.00003 0.00000 -0.00003 2.05201 A5 2.15063 0.00002 0.00009 0.00000 0.00008 2.15072 A6 2.07942 -0.00001 -0.00006 0.00001 -0.00005 2.07937 A7 2.05058 0.00000 -0.00002 0.00000 -0.00002 2.05057 A8 2.12962 0.00000 0.00000 0.00000 0.00001 2.12963 A9 2.10253 0.00000 0.00002 -0.00001 0.00001 2.10254 A10 2.13012 0.00000 0.00000 0.00000 0.00000 2.13012 A11 2.04664 0.00000 -0.00002 -0.00001 -0.00003 2.04661 A12 2.10623 0.00000 0.00002 0.00001 0.00003 2.10626 A13 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A14 2.10427 0.00000 0.00002 0.00001 0.00003 2.10429 A15 2.08098 0.00000 -0.00002 -0.00001 -0.00003 2.08095 A16 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A17 2.09493 0.00000 0.00001 0.00000 0.00002 2.09495 A18 2.07731 0.00000 -0.00001 0.00000 -0.00002 2.07729 A19 2.05318 0.00002 -0.00001 0.00004 0.00004 2.05322 A20 1.73404 0.00001 0.00018 0.00028 0.00046 1.73450 A21 2.15615 0.00000 -0.00001 -0.00003 -0.00004 2.15611 A22 2.10030 0.00001 0.00007 0.00002 0.00009 2.10039 A23 2.02671 -0.00001 -0.00006 0.00001 -0.00005 2.02665 A24 1.60801 0.00000 0.00089 0.00002 0.00091 1.60892 A25 2.14561 -0.00001 -0.00011 0.00001 -0.00010 2.14551 A26 2.10066 0.00001 0.00007 0.00000 0.00007 2.10074 A27 2.02446 0.00000 0.00003 -0.00002 0.00001 2.02446 D1 0.08526 0.00000 0.00019 -0.00015 0.00004 0.08529 D2 -3.00574 0.00000 0.00026 -0.00025 0.00001 -3.00573 D3 -3.07427 0.00000 0.00032 -0.00011 0.00021 -3.07406 D4 0.11793 0.00000 0.00039 -0.00020 0.00018 0.11811 D5 3.10377 0.00000 -0.00005 0.00008 0.00003 3.10380 D6 -0.06986 0.00000 -0.00014 0.00016 0.00003 -0.06984 D7 -0.02069 0.00000 -0.00017 0.00004 -0.00013 -0.02082 D8 3.08887 0.00000 -0.00026 0.00012 -0.00014 3.08873 D9 0.17285 0.00000 -0.00001 0.00001 0.00000 0.17285 D10 3.13867 0.00000 -0.00011 -0.00003 -0.00014 3.13853 D11 -2.98707 0.00001 0.00012 0.00005 0.00018 -2.98689 D12 -0.02124 0.00000 0.00002 0.00002 0.00004 -0.02121 D13 -0.05315 0.00000 -0.00016 0.00006 -0.00010 -0.05325 D14 3.10942 0.00000 -0.00006 0.00009 0.00003 3.10946 D15 3.03998 0.00000 -0.00022 0.00015 -0.00007 3.03991 D16 -0.08063 0.00000 -0.00012 0.00018 0.00006 -0.08057 D17 -0.02421 0.00001 0.00053 -0.00002 0.00052 -0.02370 D18 3.10932 0.00001 0.00014 0.00002 0.00016 3.10947 D19 -3.11445 0.00001 0.00060 -0.00012 0.00049 -3.11396 D20 0.01908 0.00001 0.00021 -0.00008 0.00013 0.01921 D21 0.01738 0.00000 0.00004 -0.00007 -0.00003 0.01735 D22 -3.11586 0.00000 0.00008 -0.00007 0.00002 -3.11584 D23 3.12600 0.00000 -0.00005 0.00001 -0.00004 3.12596 D24 -0.00724 0.00000 -0.00001 0.00001 0.00001 -0.00723 D25 -0.00016 0.00000 0.00006 0.00004 0.00010 -0.00006 D26 -3.12964 0.00000 0.00012 0.00005 0.00017 -3.12948 D27 3.11974 0.00000 -0.00004 0.00001 -0.00004 3.11970 D28 -0.00974 0.00000 0.00001 0.00002 0.00003 -0.00971 D29 0.01996 0.00000 0.00000 -0.00003 -0.00003 0.01992 D30 -3.12991 0.00000 -0.00004 -0.00004 -0.00008 -3.12999 D31 -3.13359 0.00000 -0.00005 -0.00005 -0.00010 -3.13369 D32 -0.00027 0.00000 -0.00010 -0.00005 -0.00015 -0.00041 D33 -1.18158 0.00000 0.00014 -0.00040 -0.00025 -1.18184 D34 -2.18756 0.00000 0.00029 0.00040 0.00069 -2.18688 D35 1.28604 0.00001 -0.00046 0.00013 -0.00034 1.28571 D36 -1.84780 0.00001 -0.00008 0.00009 0.00001 -1.84779 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.424063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 -DE/DX = 0.0 ! ! R2 R(1,4) 1.452 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3675 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4571 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3578 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3568 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3541 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4445 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0861 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4736 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.476 -DE/DX = -0.0001 ! ! R15 R(13,15) 2.7058 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0825 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.0437 -DE/DX = 0.0 ! ! A2 A(2,1,17) 123.5878 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.3606 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.5735 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.2222 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.142 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.4899 -DE/DX = 0.0 ! ! A8 A(1,4,7) 122.0183 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4661 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.047 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2638 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.6781 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1994 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5655 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.2314 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.9461 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0309 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.0212 -DE/DX = 0.0 ! ! A19 A(12,11,13) 117.6388 -DE/DX = 0.0 ! ! A20 A(11,13,15) 99.353 -DE/DX = 0.0 ! ! A21 A(2,14,15) 123.538 -DE/DX = 0.0 ! ! A22 A(2,14,16) 120.3386 -DE/DX = 0.0 ! ! A23 A(15,14,16) 116.1219 -DE/DX = 0.0 ! ! A24 A(13,15,14) 92.1322 -DE/DX = 0.0 ! ! A25 A(1,17,18) 122.9345 -DE/DX = 0.0 ! ! A26 A(1,17,19) 120.3592 -DE/DX = 0.0 ! ! A27 A(18,17,19) 115.9929 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 4.8848 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.216 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -176.1425 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 6.7566 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 177.8328 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -4.0029 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -1.1852 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 176.979 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 9.9034 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 179.8327 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -171.1465 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -1.2172 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -3.0455 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 178.1569 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 174.1778 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -4.6198 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -1.3873 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 178.1507 -DE/DX = 0.0 ! ! D19 D(5,2,14,15) -178.4449 -DE/DX = 0.0 ! ! D20 D(5,2,14,16) 1.0931 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.9959 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -178.5254 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) 179.1065 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) -0.4148 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0094 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) -179.3154 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 178.7479 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.5581 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 1.1435 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.3304 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.5413 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) -0.0152 -DE/DX = 0.0 ! ! D33 D(12,11,13,15) -67.6996 -DE/DX = 0.0 ! ! D34 D(11,13,15,14) -125.3382 -DE/DX = 0.0 ! ! D35 D(2,14,15,13) 73.6849 -DE/DX = 0.0 ! ! D36 D(16,14,15,13) -105.871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797010 -0.589988 0.748786 2 6 0 -1.182743 0.843701 0.672115 3 1 0 -1.375853 -2.590872 0.109919 4 6 0 -1.669934 -1.544692 0.089320 5 6 0 -2.455139 1.166954 0.039864 6 6 0 -3.241718 0.216819 -0.518889 7 6 0 -2.831495 -1.168103 -0.502278 8 1 0 -2.746485 2.213682 0.013948 9 1 0 -4.180666 0.486210 -0.993717 10 1 0 -3.472239 -1.913318 -0.965925 11 16 0 2.280637 -0.262518 -0.456442 12 8 0 3.393402 -0.287882 0.509250 13 8 0 1.710531 1.052324 -0.809834 14 6 0 -0.385538 1.852906 1.107658 15 1 0 0.583119 1.695274 1.564413 16 1 0 -0.701645 2.886341 1.001626 17 6 0 0.329753 -1.037460 1.381380 18 1 0 0.945815 -0.402285 2.006976 19 1 0 0.559696 -2.098413 1.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486652 0.000000 3 H 2.178703 3.485634 0.000000 4 C 1.452016 2.506278 1.086922 0.000000 5 C 2.517699 1.457129 3.910373 2.823476 0.000000 6 C 2.869588 2.459848 3.429282 2.437897 1.354131 7 C 2.457337 2.853934 2.125547 1.356846 2.426531 8 H 3.492994 2.180670 4.997157 3.910245 1.086828 9 H 3.955205 3.448237 4.307368 3.406069 2.123475 10 H 3.442134 3.940320 2.451806 2.120785 3.396201 11 S 3.321405 3.806884 4.371718 4.189134 4.971648 12 O 4.208111 4.716789 5.311217 5.233860 6.045023 13 O 3.378499 3.257412 4.862571 4.356664 4.252991 14 C 2.503164 1.357839 4.660833 3.772315 2.427748 15 H 2.791492 2.153982 4.931954 4.213019 3.440114 16 H 3.486816 2.124243 5.590130 4.626439 2.637426 17 C 1.367480 2.515844 2.634159 2.434225 3.796674 18 H 2.157710 2.804477 3.711992 3.438698 4.230665 19 H 2.133129 3.497613 2.381859 2.648799 4.650052 6 7 8 9 10 6 C 0.000000 7 C 1.444495 0.000000 8 H 2.125238 3.422015 0.000000 9 H 1.086120 2.190554 2.460980 0.000000 10 H 2.188713 1.086677 4.303371 2.502074 0.000000 11 S 5.543471 5.191925 5.623593 6.526691 6.006688 12 O 6.733246 6.367677 6.648410 7.760453 7.207996 13 O 5.030655 5.065066 4.678927 5.921191 5.973316 14 C 3.671539 4.207266 2.626867 4.548256 5.292628 15 H 4.599495 4.912202 3.709306 5.540714 5.989197 16 H 3.986262 4.820425 2.368406 4.673929 5.880831 17 C 4.235522 3.682218 4.680068 5.320389 4.553253 18 H 4.929373 4.599011 4.944544 6.006196 5.535392 19 H 4.850053 4.001736 5.609608 5.909179 4.682428 11 12 13 14 15 11 S 0.000000 12 O 1.473584 0.000000 13 O 1.476048 2.523527 0.000000 14 C 3.745653 4.384227 2.951476 0.000000 15 H 3.286088 3.597772 2.705826 1.082483 0.000000 16 H 4.575509 5.204568 3.530382 1.085888 1.840106 17 C 2.789995 3.272372 3.327937 2.990114 2.750551 18 H 2.805302 2.871751 3.261150 2.768963 2.174204 19 H 3.131676 3.480694 4.021105 4.073874 3.796992 16 17 18 19 16 H 0.000000 17 C 4.074826 0.000000 18 H 3.813123 1.083674 0.000000 19 H 5.157877 1.085905 1.839837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.715168 -0.556933 0.652640 2 6 0 -1.097407 0.871295 0.497099 3 1 0 -1.311256 -2.589787 0.143791 4 6 0 -1.602192 -1.545436 0.065782 5 6 0 -2.379175 1.161806 -0.132105 6 6 0 -3.178160 0.183486 -0.620147 7 6 0 -2.772282 -1.199739 -0.527863 8 1 0 -2.667464 2.206377 -0.215499 9 1 0 -4.124061 0.428169 -1.094549 10 1 0 -3.423180 -1.968470 -0.935605 11 16 0 2.342855 -0.314975 -0.620812 12 8 0 3.471600 -0.287599 0.326096 13 8 0 1.771228 0.978941 -1.042406 14 6 0 -0.289674 1.901200 0.858470 15 1 0 0.685996 1.766875 1.307685 16 1 0 -0.604110 2.927840 0.696316 17 6 0 0.420586 -0.970796 1.292001 18 1 0 1.049163 -0.302166 1.868347 19 1 0 0.647441 -2.029276 1.377722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871571 0.5740954 0.5178776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.04368 -19.17086 -19.16607 -10.22549 -10.21835 Alpha occ. eigenvalues -- -10.20973 -10.20870 -10.20630 -10.20498 -10.20415 Alpha occ. eigenvalues -- -10.20412 -8.08301 -6.04695 -6.04646 -6.04164 Alpha occ. eigenvalues -- -1.09404 -1.00257 -0.87202 -0.79462 -0.78587 Alpha occ. eigenvalues -- -0.71249 -0.66283 -0.61099 -0.60527 -0.57794 Alpha occ. eigenvalues -- -0.51629 -0.49743 -0.48042 -0.45364 -0.45277 Alpha occ. eigenvalues -- -0.44917 -0.43742 -0.43268 -0.42011 -0.40208 Alpha occ. eigenvalues -- -0.38593 -0.36455 -0.34836 -0.32846 -0.31436 Alpha occ. eigenvalues -- -0.30581 -0.29431 -0.28615 -0.20732 Alpha virt. eigenvalues -- -0.10365 -0.07380 0.01133 0.02926 0.07994 Alpha virt. eigenvalues -- 0.08697 0.09277 0.10747 0.11051 0.14740 Alpha virt. eigenvalues -- 0.15759 0.15987 0.16933 0.18989 0.20200 Alpha virt. eigenvalues -- 0.23252 0.27517 0.28038 0.30868 0.31808 Alpha virt. eigenvalues -- 0.33826 0.35822 0.37817 0.40800 0.43251 Alpha virt. eigenvalues -- 0.47431 0.47593 0.48678 0.50947 0.51623 Alpha virt. eigenvalues -- 0.55282 0.55571 0.57288 0.58096 0.59433 Alpha virt. eigenvalues -- 0.61108 0.62004 0.63317 0.64523 0.64833 Alpha virt. eigenvalues -- 0.64971 0.66419 0.68616 0.69628 0.71844 Alpha virt. eigenvalues -- 0.78852 0.80454 0.80935 0.81911 0.81972 Alpha virt. eigenvalues -- 0.83318 0.83688 0.84456 0.86309 0.89252 Alpha virt. eigenvalues -- 0.92753 0.93412 0.94291 0.96510 0.98221 Alpha virt. eigenvalues -- 0.98623 1.01048 1.02584 1.02814 1.04382 Alpha virt. eigenvalues -- 1.06985 1.09051 1.09811 1.15395 1.16219 Alpha virt. eigenvalues -- 1.18713 1.21474 1.22628 1.25951 1.27883 Alpha virt. eigenvalues -- 1.30053 1.34397 1.38112 1.40986 1.44203 Alpha virt. eigenvalues -- 1.46160 1.47513 1.48834 1.50431 1.61324 Alpha virt. eigenvalues -- 1.65951 1.69901 1.72263 1.75010 1.78245 Alpha virt. eigenvalues -- 1.79153 1.80162 1.81640 1.84715 1.86948 Alpha virt. eigenvalues -- 1.87134 1.88224 1.91299 1.95683 1.96243 Alpha 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6 C -0.033787 -0.015818 0.004549 -0.025489 0.574220 4.902097 7 C -0.014076 -0.033733 -0.042412 0.572322 -0.023280 0.447499 8 H 0.004390 -0.040900 0.000017 0.000333 0.356686 -0.042511 9 H 0.000743 0.003496 -0.000175 0.004332 -0.036089 0.358326 10 H 0.003619 0.000765 -0.006057 -0.036797 0.004409 -0.041367 11 S -0.007707 -0.000558 0.000045 -0.000897 0.000079 0.000009 12 O 0.000274 0.000084 0.000000 0.000002 0.000000 0.000000 13 O -0.000210 -0.000127 -0.000001 -0.000067 -0.000292 -0.000005 14 C -0.060233 0.560123 -0.000129 0.011724 -0.080610 0.008391 15 H -0.010809 -0.013027 -0.000007 -0.000109 0.004981 -0.000255 16 H 0.004277 -0.022108 0.000002 -0.000187 -0.008088 0.000220 17 C 0.510694 -0.066119 -0.009609 -0.084351 0.011447 -0.000532 18 H -0.018305 -0.007441 0.000048 0.004445 -0.000064 0.000015 19 H -0.023712 0.003814 0.007179 -0.007047 -0.000171 0.000019 7 8 9 10 11 12 1 C -0.014076 0.004390 0.000743 0.003619 -0.007707 0.000274 2 C -0.033733 -0.040900 0.003496 0.000765 -0.000558 0.000084 3 H -0.042412 0.000017 -0.000175 -0.006057 0.000045 0.000000 4 C 0.572322 0.000333 0.004332 -0.036797 -0.000897 0.000002 5 C -0.023280 0.356686 -0.036089 0.004409 0.000079 0.000000 6 C 0.447499 -0.042511 0.358326 -0.041367 0.000009 0.000000 7 C 4.892836 0.004619 -0.041565 0.357171 -0.000023 0.000000 8 H 0.004619 0.586138 -0.005907 -0.000181 0.000000 0.000000 9 H -0.041565 -0.005907 0.581472 -0.004464 0.000000 0.000000 10 H 0.357171 -0.000181 -0.004464 0.581240 0.000000 0.000000 11 S -0.000023 0.000000 0.000000 0.000000 14.710642 0.238568 12 O 0.000000 0.000000 0.000000 0.000000 0.238568 8.280589 13 O 0.000013 0.000000 0.000000 0.000000 0.228597 -0.038903 14 C -0.000568 -0.009574 -0.000221 0.000008 -0.004188 -0.000032 15 H 0.000018 0.000055 0.000003 0.000000 0.001603 0.000122 16 H 0.000021 0.007280 -0.000017 0.000000 -0.000016 -0.000001 17 C 0.008134 -0.000123 0.000008 -0.000220 0.041972 -0.006215 18 H -0.000243 -0.000007 0.000000 0.000003 -0.004280 0.002752 19 H 0.000193 0.000002 0.000000 -0.000016 -0.001230 -0.000003 13 14 15 16 17 18 1 C -0.000210 -0.060233 -0.010809 0.004277 0.510694 -0.018305 2 C -0.000127 0.560123 -0.013027 -0.022108 -0.066119 -0.007441 3 H -0.000001 -0.000129 -0.000007 0.000002 -0.009609 0.000048 4 C -0.000067 0.011724 -0.000109 -0.000187 -0.084351 0.004445 5 C -0.000292 -0.080610 0.004981 -0.008088 0.011447 -0.000064 6 C -0.000005 0.008391 -0.000255 0.000220 -0.000532 0.000015 7 C 0.000013 -0.000568 0.000018 0.000021 0.008134 -0.000243 8 H 0.000000 -0.009574 0.000055 0.007280 -0.000123 -0.000007 9 H 0.000000 -0.000221 0.000003 -0.000017 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000220 0.000003 11 S 0.228597 -0.004188 0.001603 -0.000016 0.041972 -0.004280 12 O -0.038903 -0.000032 0.000122 -0.000001 -0.006215 0.002752 13 O 8.272764 0.008259 0.002172 0.000070 -0.004913 -0.001430 14 C 0.008259 5.281470 0.346028 0.355218 -0.033538 0.004978 15 H 0.002172 0.346028 0.524696 -0.036559 0.005764 0.004780 16 H 0.000070 0.355218 -0.036559 0.537201 0.000180 -0.000131 17 C -0.004913 -0.033538 0.005764 0.000180 5.428964 0.348652 18 H -0.001430 0.004978 0.004780 -0.000131 0.348652 0.517290 19 H 0.000132 0.000176 -0.000084 0.000002 0.357771 -0.035387 19 1 C -0.023712 2 C 0.003814 3 H 0.007179 4 C -0.007047 5 C -0.000171 6 C 0.000019 7 C 0.000193 8 H 0.000002 9 H 0.000000 10 H -0.000016 11 S -0.001230 12 O -0.000003 13 O 0.000132 14 C 0.000176 15 H -0.000084 16 H 0.000002 17 C 0.357771 18 H -0.035387 19 H 0.531236 Mulliken charges: 1 1 C 0.208348 2 C 0.186117 3 H 0.137392 4 C -0.171431 5 C -0.163110 6 C -0.135580 7 C -0.126926 8 H 0.139684 9 H 0.140058 10 H 0.141888 11 S 0.797385 12 O -0.477238 13 O -0.466059 14 C -0.387282 15 H 0.170630 16 H 0.162637 17 C -0.507966 18 H 0.184326 19 H 0.167127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208348 2 C 0.186117 4 C -0.034038 5 C -0.023426 6 C 0.004478 7 C 0.014962 11 S 0.797385 12 O -0.477238 13 O -0.466059 14 C -0.054016 17 C -0.156514 Electronic spatial extent (au): = 2196.9863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5049 Y= -1.0241 Z= 0.0905 Tot= 3.6526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4403 YY= -63.6991 ZZ= -70.9221 XY= -2.2281 XZ= 1.3181 YZ= 2.9143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7531 YY= 5.9880 ZZ= -1.2350 XY= -2.2281 XZ= 1.3181 YZ= 2.9143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2084 YYY= 2.6618 ZZZ= -5.9563 XYY= -1.3617 XXY= -1.1993 XXZ= -27.0943 XZZ= 15.8949 YZZ= -1.3307 YYZ= 1.9077 XYZ= 2.7440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2049.0238 YYYY= -518.4126 ZZZZ= -300.8023 XXXY= 10.0256 XXXZ= -2.9539 YYYX= -9.0463 YYYZ= 1.7352 ZZZX= -3.6805 ZZZY= -0.3350 XXYY= -408.2132 XXZZ= -371.5381 YYZZ= -148.9490 XXYZ= 13.3533 YYXZ= 9.5508 ZZXY= -1.2516 N-N= 6.582400511518D+02 E-N=-3.332956908867D+03 KE= 8.524604660785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.043677 120.980981 2 O -19.170861 29.030444 3 O -19.166066 29.030481 4 O -10.225489 15.882045 5 O -10.218353 15.881114 6 O -10.209725 15.879305 7 O -10.208699 15.880045 8 O -10.206301 15.878060 9 O -10.204985 15.881142 10 O -10.204150 15.883042 11 O -10.204115 15.880814 12 O -8.083010 18.518144 13 O -6.046952 17.500035 14 O -6.046460 17.526231 15 O -6.041635 17.523393 16 O -1.094041 2.748835 17 O -1.002567 2.944466 18 O -0.872016 1.483361 19 O -0.794617 1.562862 20 O -0.785869 1.582402 21 O -0.712492 1.622965 22 O -0.662834 1.455977 23 O -0.610989 2.896768 24 O -0.605273 1.480594 25 O -0.577944 1.488244 26 O -0.516292 1.080499 27 O -0.497431 1.169327 28 O -0.480422 1.376398 29 O -0.453643 2.175026 30 O -0.452773 2.327091 31 O -0.449165 2.098099 32 O -0.437422 1.235372 33 O -0.432685 1.404286 34 O -0.420112 1.168945 35 O -0.402075 1.297137 36 O -0.385927 1.027850 37 O -0.364552 1.494121 38 O -0.348359 1.378829 39 O -0.328455 2.178837 40 O -0.314360 2.328886 41 O -0.305809 1.640051 42 O -0.294305 1.179501 43 O -0.286152 1.933028 44 O -0.207319 1.315200 45 V -0.103648 2.039322 46 V -0.073805 1.819318 47 V 0.011328 1.401194 48 V 0.029261 1.490902 49 V 0.079940 2.094178 50 V 0.086969 0.999174 51 V 0.092772 1.762425 52 V 0.107472 1.297119 53 V 0.110514 1.163074 54 V 0.147402 1.205674 55 V 0.157594 1.507715 56 V 0.159872 1.303569 57 V 0.169328 1.226057 58 V 0.189889 1.251897 59 V 0.201997 1.299314 60 V 0.232516 1.814202 61 V 0.275172 1.785944 62 V 0.280375 1.753832 63 V 0.308681 1.497577 64 V 0.318075 1.612951 65 V 0.338259 1.687629 66 V 0.358215 2.407894 67 V 0.378171 1.963294 68 V 0.408003 2.239808 69 V 0.432506 2.569987 70 V 0.474307 1.788746 71 V 0.475927 2.702889 72 V 0.486784 1.800512 73 V 0.509471 1.963389 74 V 0.516226 2.066517 75 V 0.552824 2.067673 76 V 0.555714 2.081169 77 V 0.572879 2.201812 78 V 0.580956 1.729378 79 V 0.594330 2.130265 80 V 0.611075 2.123518 81 V 0.620044 2.079322 82 V 0.633167 2.379442 83 V 0.645233 2.479880 84 V 0.648335 2.234473 85 V 0.649714 2.345939 86 V 0.664192 2.515864 87 V 0.686162 2.509428 88 V 0.696283 2.351675 89 V 0.718439 2.385499 90 V 0.788523 2.619852 91 V 0.804542 2.335320 92 V 0.809345 2.695628 93 V 0.819112 2.592611 94 V 0.819720 2.792873 95 V 0.833182 2.780549 96 V 0.836878 2.737169 97 V 0.844565 2.626745 98 V 0.863095 2.614180 99 V 0.892518 2.598025 100 V 0.927529 2.653841 101 V 0.934122 2.683356 102 V 0.942909 2.635651 103 V 0.965100 2.675273 104 V 0.982210 2.718077 105 V 0.986231 2.771040 106 V 1.010479 2.810209 107 V 1.025842 2.661307 108 V 1.028145 3.256625 109 V 1.043818 3.074743 110 V 1.069846 2.516346 111 V 1.090510 2.368190 112 V 1.098106 2.685502 113 V 1.153945 2.505548 114 V 1.162192 2.873435 115 V 1.187134 3.377631 116 V 1.214741 3.085763 117 V 1.226275 2.467305 118 V 1.259508 2.651563 119 V 1.278829 2.536970 120 V 1.300527 2.629118 121 V 1.343968 2.599352 122 V 1.381117 2.573884 123 V 1.409861 2.592972 124 V 1.442034 2.584159 125 V 1.461597 2.639152 126 V 1.475128 2.676852 127 V 1.488339 2.717609 128 V 1.504315 2.739135 129 V 1.613241 2.822886 130 V 1.659512 2.835015 131 V 1.699011 2.956887 132 V 1.722630 3.169032 133 V 1.750099 2.950961 134 V 1.782452 2.824523 135 V 1.791528 2.868920 136 V 1.801616 2.881328 137 V 1.816396 2.928076 138 V 1.847154 3.010164 139 V 1.869481 3.218871 140 V 1.871337 3.087846 141 V 1.882239 3.167226 142 V 1.912987 3.373437 143 V 1.956830 3.454681 144 V 1.962427 3.491026 145 V 1.967631 3.450698 146 V 2.021994 3.355688 147 V 2.033843 3.264238 148 V 2.046485 3.336200 149 V 2.074263 3.440644 150 V 2.118664 3.504744 151 V 2.162743 3.573764 152 V 2.193119 3.441040 153 V 2.194615 3.567376 154 V 2.220432 3.635729 155 V 2.251911 3.519016 156 V 2.283402 3.562096 157 V 2.306133 3.760715 158 V 2.332533 3.613295 159 V 2.342827 3.776062 160 V 2.365685 3.817600 161 V 2.500990 4.014852 162 V 2.527139 4.018080 163 V 2.596144 4.111733 164 V 2.605056 3.908854 165 V 2.645975 4.442894 166 V 2.701269 4.658556 167 V 2.706700 4.620183 168 V 2.767896 4.581171 169 V 2.791167 4.980683 170 V 2.810346 4.597096 171 V 2.821443 4.677961 172 V 2.949527 4.796980 173 V 3.153164 4.961043 174 V 3.359482 5.209471 175 V 3.640278 10.016869 176 V 3.746429 10.240947 177 V 3.935226 12.710926 178 V 4.059999 10.188704 179 V 4.097970 10.196164 180 V 4.126737 10.176805 181 V 4.172054 10.084121 182 V 4.246351 10.387778 183 V 4.350945 10.122066 184 V 4.393837 10.160948 185 V 4.703905 10.428396 Total kinetic energy from orbitals= 8.524604660785D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|15- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7970103122,- 0.5899883029,0.7487864083|C,-1.182742662,0.8437009134,0.6721148204|H,- 1.3758534936,-2.5908718124,0.1099190044|C,-1.6699344899,-1.5446922349, 0.089320346|C,-2.455138949,1.1669539306,0.0398642858|C,-3.2417181128,0 .2168186034,-0.5188894529|C,-2.831495086,-1.168102541,-0.5022781136|H, -2.7464848715,2.2136821514,0.0139482551|H,-4.1806658434,0.4862101741,- 0.9937174582|H,-3.4722393389,-1.9133179062,-0.9659251537|S,2.280637390 9,-0.2625182591,-0.4564424174|O,3.3934016801,-0.2878820534,0.509249690 1|O,1.7105311257,1.052324354,-0.8098343763|C,-0.3855379226,1.852905895 7,1.1076575323|H,0.5831188861,1.695273651,1.5644134588|H,-0.7016448215 ,2.8863406906,1.0016259206|C,0.3297534049,-1.0374603476,1.3813796699|H ,0.9458146879,-0.4022848183,2.0069761172|H,0.5596957278,-2.0984130883, 1.4077584632||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2010207|RMSD= 9.509e-009|RMSF=2.882e-005|Dipole=-1.3776077,-0.408866,-0.0115995|Quad rupole=-3.5508954,4.1638296,-0.6129342,-1.778696,0.8224988,2.4440495|P G=C01 [X(C8H8O2S1)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 22 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 14:12:46 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7970103122,-0.5899883029,0.7487864083 C,0,-1.182742662,0.8437009134,0.6721148204 H,0,-1.3758534936,-2.5908718124,0.1099190044 C,0,-1.6699344899,-1.5446922349,0.089320346 C,0,-2.455138949,1.1669539306,0.0398642858 C,0,-3.2417181128,0.2168186034,-0.5188894529 C,0,-2.831495086,-1.168102541,-0.5022781136 H,0,-2.7464848715,2.2136821514,0.0139482551 H,0,-4.1806658434,0.4862101741,-0.9937174582 H,0,-3.4722393389,-1.9133179062,-0.9659251537 S,0,2.2806373909,-0.2625182591,-0.4564424174 O,0,3.3934016801,-0.2878820534,0.5092496901 O,0,1.7105311257,1.052324354,-0.8098343763 C,0,-0.3855379226,1.8529058957,1.1076575323 H,0,0.5831188861,1.695273651,1.5644134588 H,0,-0.7016448215,2.8863406906,1.0016259206 C,0,0.3297534049,-1.0374603476,1.3813796699 H,0,0.9458146879,-0.4022848183,2.0069761172 H,0,0.5596957278,-2.0984130883,1.4077584632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.452 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3675 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4571 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3578 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3568 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4445 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4736 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.476 calculate D2E/DX2 analytically ! ! R15 R(13,15) 2.7058 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.0437 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 123.5878 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.3606 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.5735 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.2222 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 119.142 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.4899 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 122.0183 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.4661 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 122.047 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.2638 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.6781 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1994 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.5655 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 119.2314 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.9461 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 120.0309 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.0212 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 117.6388 calculate D2E/DX2 analytically ! ! A20 A(11,13,15) 99.353 calculate D2E/DX2 analytically ! ! A21 A(2,14,15) 123.538 calculate D2E/DX2 analytically ! ! A22 A(2,14,16) 120.3386 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 116.1219 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 92.1322 calculate D2E/DX2 analytically ! ! A25 A(1,17,18) 122.9345 calculate D2E/DX2 analytically ! ! A26 A(1,17,19) 120.3592 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 115.9929 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 4.8848 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.216 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -176.1425 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 6.7566 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 177.8328 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -4.0029 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) -1.1852 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) 176.979 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 9.9034 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) 179.8327 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -171.1465 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -1.2172 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -3.0455 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 178.1569 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.1778 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -4.6198 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) -1.3873 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 178.1507 calculate D2E/DX2 analytically ! ! D19 D(5,2,14,15) -178.4449 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,16) 1.0931 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,6) 0.9959 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,10) -178.5254 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,6) 179.1065 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,10) -0.4148 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) -0.0094 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,9) -179.3154 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,7) 178.7479 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,9) -0.5581 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,4) 1.1435 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -179.3304 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,4) -179.5413 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,10) -0.0152 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,15) -67.6996 calculate D2E/DX2 analytically ! ! D34 D(11,13,15,14) -125.3382 calculate D2E/DX2 analytically ! ! D35 D(2,14,15,13) 73.6849 calculate D2E/DX2 analytically ! ! D36 D(16,14,15,13) -105.871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797010 -0.589988 0.748786 2 6 0 -1.182743 0.843701 0.672115 3 1 0 -1.375853 -2.590872 0.109919 4 6 0 -1.669934 -1.544692 0.089320 5 6 0 -2.455139 1.166954 0.039864 6 6 0 -3.241718 0.216819 -0.518889 7 6 0 -2.831495 -1.168103 -0.502278 8 1 0 -2.746485 2.213682 0.013948 9 1 0 -4.180666 0.486210 -0.993717 10 1 0 -3.472239 -1.913318 -0.965925 11 16 0 2.280637 -0.262518 -0.456442 12 8 0 3.393402 -0.287882 0.509250 13 8 0 1.710531 1.052324 -0.809834 14 6 0 -0.385538 1.852906 1.107658 15 1 0 0.583119 1.695274 1.564413 16 1 0 -0.701645 2.886341 1.001626 17 6 0 0.329753 -1.037460 1.381380 18 1 0 0.945815 -0.402285 2.006976 19 1 0 0.559696 -2.098413 1.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486652 0.000000 3 H 2.178703 3.485634 0.000000 4 C 1.452016 2.506278 1.086922 0.000000 5 C 2.517699 1.457129 3.910373 2.823476 0.000000 6 C 2.869588 2.459848 3.429282 2.437897 1.354131 7 C 2.457337 2.853934 2.125547 1.356846 2.426531 8 H 3.492994 2.180670 4.997157 3.910245 1.086828 9 H 3.955205 3.448237 4.307368 3.406069 2.123475 10 H 3.442134 3.940320 2.451806 2.120785 3.396201 11 S 3.321405 3.806884 4.371718 4.189134 4.971648 12 O 4.208111 4.716789 5.311217 5.233860 6.045023 13 O 3.378499 3.257412 4.862571 4.356664 4.252991 14 C 2.503164 1.357839 4.660833 3.772315 2.427748 15 H 2.791492 2.153982 4.931954 4.213019 3.440114 16 H 3.486816 2.124243 5.590130 4.626439 2.637426 17 C 1.367480 2.515844 2.634159 2.434225 3.796674 18 H 2.157710 2.804477 3.711992 3.438698 4.230665 19 H 2.133129 3.497613 2.381859 2.648799 4.650052 6 7 8 9 10 6 C 0.000000 7 C 1.444495 0.000000 8 H 2.125238 3.422015 0.000000 9 H 1.086120 2.190554 2.460980 0.000000 10 H 2.188713 1.086677 4.303371 2.502074 0.000000 11 S 5.543471 5.191925 5.623593 6.526691 6.006688 12 O 6.733246 6.367677 6.648410 7.760453 7.207996 13 O 5.030655 5.065066 4.678927 5.921191 5.973316 14 C 3.671539 4.207266 2.626867 4.548256 5.292628 15 H 4.599495 4.912202 3.709306 5.540714 5.989197 16 H 3.986262 4.820425 2.368406 4.673929 5.880831 17 C 4.235522 3.682218 4.680068 5.320389 4.553253 18 H 4.929373 4.599011 4.944544 6.006196 5.535392 19 H 4.850053 4.001736 5.609608 5.909179 4.682428 11 12 13 14 15 11 S 0.000000 12 O 1.473584 0.000000 13 O 1.476048 2.523527 0.000000 14 C 3.745653 4.384227 2.951476 0.000000 15 H 3.286088 3.597772 2.705826 1.082483 0.000000 16 H 4.575509 5.204568 3.530382 1.085888 1.840106 17 C 2.789995 3.272372 3.327937 2.990114 2.750551 18 H 2.805302 2.871751 3.261150 2.768963 2.174204 19 H 3.131676 3.480694 4.021105 4.073874 3.796992 16 17 18 19 16 H 0.000000 17 C 4.074826 0.000000 18 H 3.813123 1.083674 0.000000 19 H 5.157877 1.085905 1.839837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.715168 -0.556933 0.652640 2 6 0 -1.097407 0.871295 0.497099 3 1 0 -1.311256 -2.589787 0.143791 4 6 0 -1.602192 -1.545436 0.065782 5 6 0 -2.379175 1.161806 -0.132105 6 6 0 -3.178160 0.183486 -0.620147 7 6 0 -2.772282 -1.199739 -0.527863 8 1 0 -2.667464 2.206377 -0.215499 9 1 0 -4.124061 0.428169 -1.094549 10 1 0 -3.423180 -1.968470 -0.935605 11 16 0 2.342855 -0.314975 -0.620812 12 8 0 3.471600 -0.287599 0.326096 13 8 0 1.771228 0.978941 -1.042406 14 6 0 -0.289674 1.901200 0.858470 15 1 0 0.685996 1.766875 1.307685 16 1 0 -0.604110 2.927840 0.696316 17 6 0 0.420586 -0.970796 1.292001 18 1 0 1.049163 -0.302166 1.868347 19 1 0 0.647441 -2.029276 1.377722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871571 0.5740954 0.5178776 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.351471512263 -1.052450397813 1.233310306765 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 -1.351471512263 -1.052450397813 1.233310306765 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 -1.351471512263 -1.052450397813 1.233310306765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.351471512263 -1.052450397813 1.233310306765 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.073798459473 1.646508080048 0.939381235975 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 -2.073798459473 1.646508080048 0.939381235975 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 -2.073798459473 1.646508080048 0.939381235975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.073798459473 1.646508080048 0.939381235975 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.477915161583 -4.893988741086 0.271725677233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.477915161583 -4.893988741086 0.271725677233 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -3.027704472749 -2.920450003339 0.124310208850 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 12 SP 3 bf 34 - 37 -3.027704472749 -2.920450003339 0.124310208850 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 13 SP 1 bf 38 - 41 -3.027704472749 -2.920450003339 0.124310208850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -3.027704472749 -2.920450003339 0.124310208850 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.495989985208 2.195494285627 -0.249642964834 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 16 SP 3 bf 49 - 52 -4.495989985208 2.195494285627 -0.249642964834 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 17 SP 1 bf 53 - 56 -4.495989985208 2.195494285627 -0.249642964834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.495989985208 2.195494285627 -0.249642964834 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -6.005851906827 0.346738564266 -1.171907865777 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 20 SP 3 bf 64 - 67 -6.005851906827 0.346738564266 -1.171907865777 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 21 SP 1 bf 68 - 71 -6.005851906827 0.346738564266 -1.171907865777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -6.005851906827 0.346738564266 -1.171907865777 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -5.238854523828 -2.267178646012 -0.997516456283 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 C7 Shell 24 SP 3 bf 79 - 82 -5.238854523828 -2.267178646012 -0.997516456283 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 C7 Shell 25 SP 1 bf 83 - 86 -5.238854523828 -2.267178646012 -0.997516456283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -5.238854523828 -2.267178646012 -0.997516456283 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.040776947523 4.169447802816 -0.407235028273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.040776947523 4.169447802816 -0.407235028273 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.793345945947 0.809122578041 -2.068398366574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.793345945947 0.809122578041 -2.068398366574 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.468872446632 -3.719868540675 -1.768037825908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -6.468872446632 -3.719868540675 -1.768037825908 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.427355011118 -0.595215961727 -1.173164038303 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 S11 Shell 34 SP 6 bf 100 - 103 4.427355011118 -0.595215961727 -1.173164038303 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 S11 Shell 35 SP 3 bf 104 - 107 4.427355011118 -0.595215961727 -1.173164038303 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 S11 Shell 36 SP 1 bf 108 - 111 4.427355011118 -0.595215961727 -1.173164038303 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.427355011118 -0.595215961727 -1.173164038303 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 6.560373638975 -0.543483397910 0.616232576517 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 O12 Shell 39 SP 3 bf 119 - 122 6.560373638975 -0.543483397910 0.616232576517 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 O12 Shell 40 SP 1 bf 123 - 126 6.560373638975 -0.543483397910 0.616232576517 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 6.560373638975 -0.543483397910 0.616232576517 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 3.347135594640 1.849930489269 -1.969862591472 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 O13 Shell 43 SP 3 bf 134 - 137 3.347135594640 1.849930489269 -1.969862591472 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 O13 Shell 44 SP 1 bf 138 - 141 3.347135594640 1.849930489269 -1.969862591472 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 3.347135594640 1.849930489269 -1.969862591472 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 -0.547404671845 3.592748144612 1.622273808086 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 C14 Shell 47 SP 3 bf 149 - 152 -0.547404671845 3.592748144612 1.622273808086 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 C14 Shell 48 SP 1 bf 153 - 156 -0.547404671845 3.592748144612 1.622273808086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 -0.547404671845 3.592748144612 1.622273808086 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.296345348031 3.338909159888 2.471166023883 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 1.296345348031 3.338909159888 2.471166023883 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -1.141603070814 5.532816577637 1.315847219474 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 -1.141603070814 5.532816577637 1.315847219474 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 0.794791910685 -1.834539009041 2.441527560886 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 C17 Shell 55 SP 3 bf 168 - 171 0.794791910685 -1.834539009041 2.441527560886 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 C17 Shell 56 SP 1 bf 172 - 175 0.794791910685 -1.834539009041 2.441527560886 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 0.794791910685 -1.834539009041 2.441527560886 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.982629905295 -0.571011110431 3.530664601117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 1.982629905295 -0.571011110431 3.530664601117 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.223486001421 -3.834775179525 2.603517429537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 1.223486001421 -3.834775179525 2.603517429537 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2400511518 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_reactant_B3LYP_minopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.201020748 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10174698D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.47D+02 1.63D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 5.53D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 8.48D-01 1.68D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.48D-03 1.78D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.21D-05 7.13D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.42D-08 2.59D-05. 10 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.27D-11 4.64D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 8.50D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 345 with 60 vectors. Isotropic polarizability for W= 0.000000 123.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.04368 -19.17086 -19.16607 -10.22549 -10.21835 Alpha occ. eigenvalues -- -10.20972 -10.20870 -10.20630 -10.20499 -10.20415 Alpha occ. eigenvalues -- -10.20412 -8.08301 -6.04695 -6.04646 -6.04164 Alpha occ. eigenvalues -- -1.09404 -1.00257 -0.87202 -0.79462 -0.78587 Alpha occ. eigenvalues -- -0.71249 -0.66283 -0.61099 -0.60527 -0.57794 Alpha occ. eigenvalues -- -0.51629 -0.49743 -0.48042 -0.45364 -0.45277 Alpha occ. eigenvalues -- -0.44917 -0.43742 -0.43268 -0.42011 -0.40207 Alpha occ. eigenvalues -- -0.38593 -0.36455 -0.34836 -0.32846 -0.31436 Alpha occ. eigenvalues -- -0.30581 -0.29431 -0.28615 -0.20732 Alpha virt. eigenvalues -- -0.10365 -0.07380 0.01133 0.02926 0.07994 Alpha virt. eigenvalues -- 0.08697 0.09277 0.10747 0.11051 0.14740 Alpha virt. eigenvalues -- 0.15759 0.15987 0.16933 0.18989 0.20200 Alpha virt. eigenvalues -- 0.23252 0.27517 0.28038 0.30868 0.31808 Alpha virt. eigenvalues -- 0.33826 0.35822 0.37817 0.40800 0.43251 Alpha virt. eigenvalues -- 0.47431 0.47593 0.48678 0.50947 0.51623 Alpha virt. eigenvalues -- 0.55282 0.55571 0.57288 0.58096 0.59433 Alpha virt. eigenvalues -- 0.61108 0.62004 0.63317 0.64523 0.64833 Alpha virt. eigenvalues -- 0.64971 0.66419 0.68616 0.69628 0.71844 Alpha virt. eigenvalues -- 0.78852 0.80454 0.80935 0.81911 0.81972 Alpha virt. eigenvalues -- 0.83318 0.83688 0.84456 0.86309 0.89252 Alpha virt. eigenvalues -- 0.92753 0.93412 0.94291 0.96510 0.98221 Alpha virt. eigenvalues -- 0.98623 1.01048 1.02584 1.02814 1.04382 Alpha virt. eigenvalues -- 1.06985 1.09051 1.09811 1.15395 1.16219 Alpha virt. eigenvalues -- 1.18713 1.21474 1.22628 1.25951 1.27883 Alpha virt. eigenvalues -- 1.30053 1.34397 1.38112 1.40986 1.44203 Alpha virt. eigenvalues -- 1.46160 1.47513 1.48834 1.50432 1.61324 Alpha virt. eigenvalues -- 1.65951 1.69901 1.72263 1.75010 1.78245 Alpha virt. eigenvalues -- 1.79153 1.80162 1.81640 1.84715 1.86948 Alpha virt. eigenvalues -- 1.87134 1.88224 1.91299 1.95683 1.96243 Alpha virt. eigenvalues -- 1.96763 2.02199 2.03384 2.04648 2.07426 Alpha virt. eigenvalues -- 2.11866 2.16274 2.19312 2.19462 2.22043 Alpha virt. eigenvalues -- 2.25191 2.28340 2.30613 2.33253 2.34283 Alpha virt. eigenvalues -- 2.36568 2.50099 2.52714 2.59614 2.60506 Alpha virt. eigenvalues -- 2.64597 2.70127 2.70670 2.76790 2.79117 Alpha virt. eigenvalues -- 2.81035 2.82144 2.94953 3.15316 3.35948 Alpha virt. eigenvalues -- 3.64028 3.74643 3.93523 4.06000 4.09797 Alpha virt. eigenvalues -- 4.12674 4.17205 4.24635 4.35095 4.39384 Alpha virt. eigenvalues -- 4.70390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.04368 -19.17086 -19.16607 -10.22549 -10.21835 1 1 C 1S 0.00002 -0.00001 0.00001 0.99253 -0.02001 2 2S 0.00008 -0.00003 0.00005 0.04968 -0.00139 3 2PX 0.00002 0.00000 0.00001 -0.00003 0.00011 4 2PY 0.00000 0.00002 0.00000 0.00004 -0.00031 5 2PZ -0.00001 0.00001 -0.00001 -0.00015 0.00004 6 3S -0.00066 -0.00011 -0.00058 -0.01939 0.00701 7 3PX -0.00039 -0.00057 -0.00053 0.00253 -0.00243 8 3PY 0.00005 -0.00018 -0.00015 -0.00147 0.00368 9 3PZ -0.00013 -0.00035 -0.00017 0.00164 -0.00122 10 4XX 0.00001 -0.00001 0.00000 -0.00899 -0.00009 11 4YY 0.00004 -0.00002 0.00002 -0.00916 -0.00032 12 4ZZ 0.00004 -0.00001 0.00003 -0.00921 -0.00002 13 4XY 0.00000 0.00001 0.00000 -0.00007 0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00004 15 4YZ 0.00000 -0.00001 -0.00001 -0.00002 0.00004 16 2 C 1S 0.00001 0.00001 0.00000 0.01967 0.99184 17 2S 0.00000 0.00000 0.00000 0.00059 0.04965 18 2PX 0.00002 0.00003 0.00000 -0.00006 -0.00005 19 2PY -0.00001 0.00000 -0.00001 0.00032 -0.00014 20 2PZ -0.00001 -0.00003 0.00000 -0.00004 -0.00006 21 3S 0.00009 0.00011 0.00004 0.00634 -0.01910 22 3PX 0.00010 0.00054 0.00016 -0.00025 0.00121 23 3PY 0.00007 0.00022 -0.00010 -0.00454 0.00299 24 3PZ 0.00006 0.00028 0.00005 -0.00028 0.00086 25 4XX 0.00002 0.00006 0.00000 -0.00041 -0.00914 26 4YY 0.00001 0.00002 0.00000 -0.00071 -0.00907 27 4ZZ 0.00002 0.00004 0.00001 -0.00040 -0.00932 28 4XY 0.00000 -0.00001 -0.00001 0.00006 0.00017 29 4XZ 0.00000 -0.00002 0.00000 -0.00003 0.00012 30 4YZ 0.00000 -0.00002 0.00000 0.00003 0.00007 31 3 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00008 32 2S -0.00001 -0.00004 -0.00006 0.00062 -0.00046 33 4 C 1S 0.00000 0.00000 0.00000 0.00863 -0.00028 34 2S 0.00000 0.00002 0.00001 -0.00005 0.00003 35 2PX 0.00001 -0.00001 0.00001 -0.00013 -0.00002 36 2PY 0.00000 -0.00001 0.00000 -0.00025 -0.00003 37 2PZ -0.00001 0.00000 -0.00001 -0.00009 0.00000 38 3S -0.00006 -0.00043 -0.00022 0.00741 -0.00270 39 3PX 0.00005 -0.00006 -0.00003 0.00025 0.00105 40 3PY -0.00004 -0.00023 -0.00017 0.00360 -0.00175 41 3PZ 0.00004 -0.00005 -0.00002 0.00037 0.00039 42 4XX 0.00002 -0.00001 0.00001 -0.00040 0.00004 43 4YY 0.00000 -0.00001 0.00000 -0.00043 0.00005 44 4ZZ 0.00001 0.00000 0.00001 -0.00035 0.00003 45 4XY 0.00000 0.00000 0.00000 -0.00015 0.00002 46 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00003 47 4YZ 0.00000 0.00000 -0.00001 -0.00010 0.00000 48 5 C 1S 0.00000 -0.00001 0.00000 0.00017 0.01413 49 2S 0.00000 -0.00003 0.00001 0.00005 0.00025 50 2PX -0.00001 -0.00001 0.00001 -0.00003 -0.00024 51 2PY 0.00000 0.00000 0.00000 0.00003 0.00013 52 2PZ 0.00000 0.00001 0.00000 -0.00003 -0.00011 53 3S 0.00003 0.00050 0.00009 -0.00254 0.00706 54 3PX 0.00003 0.00018 0.00001 0.00005 0.00182 55 3PY 0.00000 -0.00019 0.00002 0.00208 -0.00286 56 3PZ -0.00001 0.00002 0.00001 0.00019 0.00069 57 4XX 0.00000 -0.00001 0.00000 0.00004 -0.00059 58 4YY 0.00000 -0.00001 0.00000 0.00002 -0.00035 59 4ZZ 0.00000 -0.00002 0.00001 0.00001 -0.00040 60 4XY 0.00000 0.00000 0.00000 0.00001 0.00005 61 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00015 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 63 6 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00038 64 2S 0.00000 0.00002 0.00001 -0.00021 0.00010 65 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00004 66 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 67 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 68 3S 0.00001 -0.00027 -0.00005 0.00335 -0.00351 69 3PX -0.00001 -0.00016 -0.00002 0.00167 -0.00181 70 3PY 0.00000 0.00008 0.00002 -0.00023 0.00033 71 3PZ 0.00001 -0.00004 -0.00001 0.00084 -0.00093 72 4XX 0.00000 0.00000 0.00000 -0.00004 0.00005 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 74 4ZZ 0.00000 0.00001 0.00000 -0.00007 0.00003 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 76 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 77 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 78 7 C 1S 0.00000 0.00000 0.00000 0.00022 -0.00032 79 2S 0.00000 -0.00001 0.00000 0.00009 -0.00021 80 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00003 81 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 82 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 83 3S 0.00005 0.00021 0.00005 -0.00346 0.00327 84 3PX 0.00002 0.00005 0.00001 -0.00129 0.00124 85 3PY -0.00002 0.00014 0.00005 -0.00144 0.00116 86 3PZ -0.00001 0.00002 -0.00001 -0.00074 0.00075 87 4XX 0.00000 0.00000 0.00000 0.00005 -0.00003 88 4YY 0.00000 0.00000 0.00000 0.00003 -0.00001 89 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00006 90 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 91 4XZ 0.00000 0.00000 0.00000 0.00003 0.00003 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 -0.00008 0.00002 94 2S 0.00001 0.00003 -0.00003 -0.00046 0.00062 95 9 H 1S 0.00000 -0.00001 0.00000 0.00004 -0.00006 96 2S 0.00000 -0.00004 -0.00001 0.00046 -0.00039 97 10 H 1S 0.00000 0.00001 0.00000 -0.00006 0.00004 98 2S -0.00001 0.00003 0.00000 -0.00039 0.00044 99 11 S 1S 0.99612 0.00001 0.00001 -0.00001 0.00000 100 2S 0.01485 -0.00006 -0.00006 -0.00004 0.00000 101 2PX 0.00001 0.00002 0.00000 -0.00004 -0.00001 102 2PY 0.00007 0.00000 0.00002 -0.00002 0.00000 103 2PZ 0.00004 0.00001 -0.00001 0.00001 0.00000 104 3S -0.02420 0.00056 0.00060 -0.00021 -0.00008 105 3PX 0.00005 -0.00022 0.00015 0.00025 0.00008 106 3PY -0.00001 0.00018 -0.00013 0.00013 0.00001 107 3PZ -0.00006 -0.00011 0.00022 -0.00008 -0.00001 108 4S 0.00278 -0.00225 -0.00238 0.00098 0.00020 109 4PX -0.00014 0.00054 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4XX 0.00000 0.00000 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 -0.00002 0.00046 0.00000 183 2S 0.00001 0.00000 0.00067 0.00367 -0.00001 184 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 185 2S 0.00000 0.00000 0.00001 -0.00008 0.00000 166 167 168 169 170 166 2S 0.12257 167 17 C 1S 0.00000 2.05429 168 2S 0.00000 -0.01348 0.31620 169 2PX 0.00000 0.00000 0.00000 0.39556 170 2PY 0.00001 0.00000 0.00000 0.00000 0.41544 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00008 -0.03631 0.26117 0.00000 0.00000 173 3PX -0.00007 0.00000 0.00000 0.11646 0.00000 174 3PY 0.00016 0.00000 0.00000 0.00000 0.10235 175 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00127 -0.00367 0.00000 0.00000 177 4YY 0.00000 -0.00164 0.00291 0.00000 0.00000 178 4ZZ 0.00000 -0.00109 -0.00744 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00203 0.03219 0.03356 0.03812 183 2S -0.00013 -0.00086 0.01324 0.01641 0.02086 184 19 H 1S 0.00000 -0.00201 0.03260 0.00417 0.09320 185 2S 0.00000 -0.00125 0.01704 0.00217 0.05305 171 172 173 174 175 171 2PZ 0.36029 172 3S 0.00000 0.40757 173 3PX 0.00000 0.00000 0.12378 174 3PY 0.00000 0.00000 0.00000 0.08513 175 3PZ 0.13517 0.00000 0.00000 0.00000 0.17365 176 4XX 0.00000 -0.00301 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00133 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00543 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.02718 0.03820 0.02033 0.02248 0.01592 183 2S 0.01657 0.00073 0.01499 0.01682 0.01723 184 19 H 1S 0.00055 0.03512 0.00268 0.05369 0.00049 185 2S 0.00038 0.00922 0.00185 0.04744 0.00062 176 177 178 179 180 176 4XX 0.00090 177 4YY -0.00016 0.00144 178 4ZZ 0.00005 -0.00007 0.00081 179 4XY 0.00000 0.00000 0.00000 0.00092 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00071 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00010 0.00009 -0.00011 0.00232 0.00123 183 2S 0.00056 -0.00054 0.00054 0.00046 0.00015 184 19 H 1S -0.00102 0.00643 -0.00086 0.00063 -0.00002 185 2S -0.00200 0.00486 -0.00154 0.00015 -0.00001 181 182 183 184 185 181 4YZ 0.00053 182 18 H 1S 0.00180 0.21272 183 2S 0.00033 0.09410 0.11637 184 19 H 1S 0.00010 -0.00050 -0.00727 0.21263 185 2S 0.00003 -0.00713 -0.02049 0.09900 0.12060 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71815 3 2PX 0.71172 4 2PY 0.73709 5 2PZ 0.61397 6 3S 0.46510 7 3PX 0.12850 8 3PY 0.12405 9 3PZ 0.29359 10 4XX -0.00352 11 4YY 0.00207 12 4ZZ -0.01638 13 4XY 0.01188 14 4XZ 0.00599 15 4YZ 0.00742 16 2 C 1S 1.99191 17 2S 0.71538 18 2PX 0.72443 19 2PY 0.74768 20 2PZ 0.60677 21 3S 0.45363 22 3PX 0.14984 23 3PY 0.08029 24 3PZ 0.33652 25 4XX -0.00204 26 4YY 0.00485 27 4ZZ -0.01865 28 4XY 0.01071 29 4XZ 0.00591 30 4YZ 0.00667 31 3 H 1S 0.53241 32 2S 0.33020 33 4 C 1S 1.99189 34 2S 0.70990 35 2PX 0.72387 36 2PY 0.73618 37 2PZ 0.61614 38 3S 0.51975 39 3PX 0.24960 40 3PY 0.23842 41 3PZ 0.37534 42 4XX -0.00372 43 4YY 0.01217 44 4ZZ -0.01809 45 4XY 0.01015 46 4XZ 0.00577 47 4YZ 0.00405 48 5 C 1S 1.99191 49 2S 0.71269 50 2PX 0.70714 51 2PY 0.76111 52 2PZ 0.60001 53 3S 0.52214 54 3PX 0.25447 55 3PY 0.23081 56 3PZ 0.37195 57 4XX -0.00328 58 4YY 0.01387 59 4ZZ -0.01873 60 4XY 0.00907 61 4XZ 0.00572 62 4YZ 0.00422 63 6 C 1S 1.99189 64 2S 0.70970 65 2PX 0.71848 66 2PY 0.74950 67 2PZ 0.60950 68 3S 0.51712 69 3PX 0.27405 70 3PY 0.17203 71 3PZ 0.38328 72 4XX 0.00473 73 4YY 0.00111 74 4ZZ -0.01751 75 4XY 0.00975 76 4XZ 0.00523 77 4YZ 0.00673 78 7 C 1S 1.99191 79 2S 0.71330 80 2PX 0.72544 81 2PY 0.74363 82 2PZ 0.59777 83 3S 0.52221 84 3PX 0.24756 85 3PY 0.20247 86 3PZ 0.37235 87 4XX -0.00110 88 4YY 0.00516 89 4ZZ -0.01769 90 4XY 0.01217 91 4XZ 0.00529 92 4YZ 0.00647 93 8 H 1S 0.53248 94 2S 0.32784 95 9 H 1S 0.53206 96 2S 0.32789 97 10 H 1S 0.53233 98 2S 0.32579 99 11 S 1S 1.99865 100 2S 1.98947 101 2PX 1.98799 102 2PY 1.98931 103 2PZ 1.98843 104 3S 1.47613 105 3PX 0.79835 106 3PY 0.92004 107 3PZ 0.82082 108 4S 0.45815 109 4PX 0.14966 110 4PY 0.13774 111 4PZ 0.19918 112 5XX 0.02364 113 5YY 0.02810 114 5ZZ 0.01433 115 5XY 0.08248 116 5XZ 0.07434 117 5YZ 0.06582 118 12 O 1S 1.99283 119 2S 0.93670 120 2PX 0.88043 121 2PY 1.05289 122 2PZ 0.89255 123 3S 0.98407 124 3PX 0.49162 125 3PY 0.69812 126 3PZ 0.53190 127 4XX 0.00786 128 4YY -0.01114 129 4ZZ 0.00344 130 4XY 0.00484 131 4XZ 0.00781 132 4YZ 0.00333 133 13 O 1S 1.99283 134 2S 0.93893 135 2PX 0.94025 136 2PY 0.95351 137 2PZ 0.92641 138 3S 0.98390 139 3PX 0.61335 140 3PY 0.47555 141 3PZ 0.62467 142 4XX -0.00478 143 4YY 0.00913 144 4ZZ -0.00600 145 4XY 0.00822 146 4XZ 0.00197 147 4YZ 0.00812 148 14 C 1S 1.99179 149 2S 0.71284 150 2PX 0.72190 151 2PY 0.75820 152 2PZ 0.56074 153 3S 0.62778 154 3PX 0.31159 155 3PY 0.28902 156 3PZ 0.40045 157 4XX 0.00550 158 4YY 0.01168 159 4ZZ -0.01994 160 4XY 0.00728 161 4XZ 0.00501 162 4YZ 0.00345 163 15 H 1S 0.52923 164 2S 0.30014 165 16 H 1S 0.52837 166 2S 0.30899 167 17 C 1S 1.99196 168 2S 0.69817 169 2PX 0.69707 170 2PY 0.73813 171 2PZ 0.62015 172 3S 0.68095 173 3PX 0.32334 174 3PY 0.33129 175 3PZ 0.41644 176 4XX -0.00436 177 4YY 0.01248 178 4ZZ -0.01504 179 4XY 0.00762 180 4XZ 0.00567 181 4YZ 0.00411 182 18 H 1S 0.52607 183 2S 0.28960 184 19 H 1S 0.52625 185 2S 0.30662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661085 0.412768 -0.041524 0.420033 -0.015870 -0.033787 2 C 0.412768 4.628455 0.004455 -0.012438 0.412191 -0.015818 3 H -0.041524 0.004455 0.588700 0.357218 0.000309 0.004549 4 C 0.420033 -0.012438 0.357218 5.027427 -0.059022 -0.025489 5 C -0.015870 0.412191 0.000309 -0.059022 5.022273 0.574220 6 C -0.033787 -0.015818 0.004549 -0.025489 0.574220 4.902097 7 C -0.014076 -0.033733 -0.042412 0.572322 -0.023280 0.447499 8 H 0.004390 -0.040900 0.000017 0.000333 0.356686 -0.042511 9 H 0.000743 0.003496 -0.000175 0.004332 -0.036089 0.358326 10 H 0.003619 0.000765 -0.006057 -0.036797 0.004409 -0.041367 11 S -0.007707 -0.000558 0.000045 -0.000897 0.000079 0.000009 12 O 0.000274 0.000084 0.000000 0.000002 0.000000 0.000000 13 O -0.000210 -0.000127 -0.000001 -0.000067 -0.000292 -0.000005 14 C -0.060233 0.560123 -0.000129 0.011724 -0.080610 0.008391 15 H -0.010809 -0.013027 -0.000007 -0.000109 0.004981 -0.000255 16 H 0.004277 -0.022108 0.000002 -0.000187 -0.008088 0.000220 17 C 0.510694 -0.066119 -0.009609 -0.084351 0.011447 -0.000532 18 H -0.018305 -0.007441 0.000048 0.004445 -0.000064 0.000015 19 H -0.023712 0.003814 0.007179 -0.007047 -0.000171 0.000019 7 8 9 10 11 12 1 C -0.014076 0.004390 0.000743 0.003619 -0.007707 0.000274 2 C -0.033733 -0.040900 0.003496 0.000765 -0.000558 0.000084 3 H -0.042412 0.000017 -0.000175 -0.006057 0.000045 0.000000 4 C 0.572322 0.000333 0.004332 -0.036797 -0.000897 0.000002 5 C -0.023280 0.356686 -0.036089 0.004409 0.000079 0.000000 6 C 0.447499 -0.042511 0.358326 -0.041367 0.000009 0.000000 7 C 4.892834 0.004619 -0.041565 0.357171 -0.000023 0.000000 8 H 0.004619 0.586138 -0.005907 -0.000181 0.000000 0.000000 9 H -0.041565 -0.005907 0.581472 -0.004464 0.000000 0.000000 10 H 0.357171 -0.000181 -0.004464 0.581241 0.000000 0.000000 11 S -0.000023 0.000000 0.000000 0.000000 14.710644 0.238568 12 O 0.000000 0.000000 0.000000 0.000000 0.238568 8.280589 13 O 0.000013 0.000000 0.000000 0.000000 0.228597 -0.038903 14 C -0.000568 -0.009574 -0.000221 0.000008 -0.004188 -0.000032 15 H 0.000018 0.000055 0.000003 0.000000 0.001603 0.000122 16 H 0.000021 0.007280 -0.000017 0.000000 -0.000016 -0.000001 17 C 0.008134 -0.000123 0.000008 -0.000220 0.041972 -0.006215 18 H -0.000243 -0.000007 0.000000 0.000003 -0.004280 0.002752 19 H 0.000193 0.000002 0.000000 -0.000016 -0.001230 -0.000003 13 14 15 16 17 18 1 C -0.000210 -0.060233 -0.010809 0.004277 0.510694 -0.018305 2 C -0.000127 0.560123 -0.013027 -0.022108 -0.066119 -0.007441 3 H -0.000001 -0.000129 -0.000007 0.000002 -0.009609 0.000048 4 C -0.000067 0.011724 -0.000109 -0.000187 -0.084351 0.004445 5 C -0.000292 -0.080610 0.004981 -0.008088 0.011447 -0.000064 6 C -0.000005 0.008391 -0.000255 0.000220 -0.000532 0.000015 7 C 0.000013 -0.000568 0.000018 0.000021 0.008134 -0.000243 8 H 0.000000 -0.009574 0.000055 0.007280 -0.000123 -0.000007 9 H 0.000000 -0.000221 0.000003 -0.000017 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000220 0.000003 11 S 0.228597 -0.004188 0.001603 -0.000016 0.041972 -0.004280 12 O -0.038903 -0.000032 0.000122 -0.000001 -0.006215 0.002752 13 O 8.272764 0.008259 0.002172 0.000070 -0.004913 -0.001430 14 C 0.008259 5.281468 0.346028 0.355218 -0.033538 0.004978 15 H 0.002172 0.346028 0.524697 -0.036559 0.005764 0.004780 16 H 0.000070 0.355218 -0.036559 0.537201 0.000180 -0.000131 17 C -0.004913 -0.033538 0.005764 0.000180 5.428965 0.348652 18 H -0.001430 0.004978 0.004780 -0.000131 0.348652 0.517290 19 H 0.000132 0.000176 -0.000084 0.000002 0.357771 -0.035387 19 1 C -0.023712 2 C 0.003814 3 H 0.007179 4 C -0.007047 5 C -0.000171 6 C 0.000019 7 C 0.000193 8 H 0.000002 9 H 0.000000 10 H -0.000016 11 S -0.001230 12 O -0.000003 13 O 0.000132 14 C 0.000176 15 H -0.000084 16 H 0.000002 17 C 0.357771 18 H -0.035387 19 H 0.531236 Mulliken charges: 1 1 C 0.208348 2 C 0.186117 3 H 0.137392 4 C -0.171432 5 C -0.163109 6 C -0.135580 7 C -0.126924 8 H 0.139684 9 H 0.140058 10 H 0.141888 11 S 0.797383 12 O -0.477237 13 O -0.466059 14 C -0.387280 15 H 0.170629 16 H 0.162636 17 C -0.507967 18 H 0.184326 19 H 0.167127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208348 2 C 0.186117 4 C -0.034040 5 C -0.023425 6 C 0.004478 7 C 0.014964 11 S 0.797383 12 O -0.477237 13 O -0.466059 14 C -0.054014 17 C -0.156515 APT charges: 1 1 C 0.242503 2 C -0.012315 3 H 0.019672 4 C -0.147872 5 C -0.010661 6 C -0.036780 7 C 0.154002 8 H 0.019746 9 H 0.016289 10 H 0.016723 11 S 1.092817 12 O -0.671318 13 O -0.404062 14 C -0.072686 15 H 0.047512 16 H 0.042158 17 C -0.405879 18 H 0.055496 19 H 0.054653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.242503 2 C -0.012315 4 C -0.128200 5 C 0.009085 6 C -0.020490 7 C 0.170725 11 S 1.092817 12 O -0.671318 13 O -0.404062 14 C 0.016984 17 C -0.295729 Electronic spatial extent (au): = 2196.9862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5049 Y= -1.0241 Z= 0.0905 Tot= 3.6526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4402 YY= -63.6991 ZZ= -70.9222 XY= -2.2281 XZ= 1.3181 YZ= 2.9143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7531 YY= 5.9880 ZZ= -1.2350 XY= -2.2281 XZ= 1.3181 YZ= 2.9143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2084 YYY= 2.6618 ZZZ= -5.9563 XYY= -1.3617 XXY= -1.1993 XXZ= -27.0943 XZZ= 15.8949 YZZ= -1.3307 YYZ= 1.9077 XYZ= 2.7440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2049.0235 YYYY= -518.4126 ZZZZ= -300.8024 XXXY= 10.0256 XXXZ= -2.9538 YYYX= -9.0463 YYYZ= 1.7353 ZZZX= -3.6805 ZZZY= -0.3349 XXYY= -408.2132 XXZZ= -371.5381 YYZZ= -148.9490 XXYZ= 13.3533 YYXZ= 9.5508 ZZXY= -1.2516 N-N= 6.582400511518D+02 E-N=-3.332956909607D+03 KE= 8.524604639487D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.043677 120.980981 2 O -19.170861 29.030444 3 O -19.166065 29.030481 4 O -10.225489 15.882045 5 O -10.218353 15.881115 6 O -10.209725 15.879305 7 O -10.208698 15.880045 8 O -10.206300 15.878060 9 O -10.204985 15.881142 10 O -10.204150 15.883042 11 O -10.204115 15.880814 12 O -8.083010 18.518144 13 O -6.046952 17.500035 14 O -6.046460 17.526231 15 O -6.041636 17.523393 16 O -1.094041 2.748835 17 O -1.002567 2.944466 18 O -0.872016 1.483361 19 O -0.794617 1.562862 20 O -0.785869 1.582402 21 O -0.712492 1.622964 22 O -0.662834 1.455977 23 O -0.610989 2.896774 24 O -0.605273 1.480589 25 O -0.577944 1.488244 26 O -0.516292 1.080499 27 O -0.497431 1.169328 28 O -0.480422 1.376398 29 O -0.453643 2.175003 30 O -0.452774 2.327114 31 O -0.449165 2.098100 32 O -0.437422 1.235372 33 O -0.432685 1.404285 34 O -0.420112 1.168945 35 O -0.402075 1.297137 36 O -0.385927 1.027850 37 O -0.364552 1.494121 38 O -0.348359 1.378829 39 O -0.328455 2.178837 40 O -0.314360 2.328886 41 O -0.305809 1.640052 42 O -0.294305 1.179500 43 O -0.286152 1.933025 44 O -0.207319 1.315200 45 V -0.103648 2.039325 46 V -0.073805 1.819314 47 V 0.011328 1.401194 48 V 0.029261 1.490902 49 V 0.079940 2.094182 50 V 0.086969 0.999173 51 V 0.092772 1.762425 52 V 0.107472 1.297117 53 V 0.110514 1.163074 54 V 0.147402 1.205674 55 V 0.157594 1.507718 56 V 0.159872 1.303565 57 V 0.169328 1.226056 58 V 0.189889 1.251897 59 V 0.201997 1.299314 60 V 0.232516 1.814203 61 V 0.275172 1.785950 62 V 0.280375 1.753825 63 V 0.308682 1.497577 64 V 0.318075 1.612951 65 V 0.338259 1.687630 66 V 0.358215 2.407892 67 V 0.378171 1.963295 68 V 0.408003 2.239809 69 V 0.432506 2.569985 70 V 0.474307 1.788745 71 V 0.475927 2.702891 72 V 0.486784 1.800512 73 V 0.509471 1.963389 74 V 0.516226 2.066517 75 V 0.552824 2.067672 76 V 0.555714 2.081171 77 V 0.572879 2.201812 78 V 0.580957 1.729378 79 V 0.594330 2.130265 80 V 0.611075 2.123518 81 V 0.620044 2.079322 82 V 0.633167 2.379442 83 V 0.645233 2.479879 84 V 0.648335 2.234474 85 V 0.649714 2.345939 86 V 0.664192 2.515864 87 V 0.686162 2.509428 88 V 0.696283 2.351675 89 V 0.718438 2.385498 90 V 0.788523 2.619852 91 V 0.804542 2.335319 92 V 0.809345 2.695628 93 V 0.819112 2.592614 94 V 0.819720 2.792871 95 V 0.833182 2.780550 96 V 0.836878 2.737168 97 V 0.844565 2.626745 98 V 0.863095 2.614181 99 V 0.892519 2.598025 100 V 0.927529 2.653841 101 V 0.934122 2.683356 102 V 0.942910 2.635651 103 V 0.965100 2.675272 104 V 0.982210 2.718079 105 V 0.986231 2.771039 106 V 1.010479 2.810209 107 V 1.025842 2.661309 108 V 1.028145 3.256624 109 V 1.043818 3.074744 110 V 1.069846 2.516346 111 V 1.090510 2.368190 112 V 1.098106 2.685501 113 V 1.153945 2.505549 114 V 1.162192 2.873435 115 V 1.187134 3.377631 116 V 1.214741 3.085762 117 V 1.226275 2.467305 118 V 1.259508 2.651563 119 V 1.278829 2.536970 120 V 1.300527 2.629118 121 V 1.343968 2.599352 122 V 1.381117 2.573884 123 V 1.409861 2.592972 124 V 1.442034 2.584159 125 V 1.461597 2.639152 126 V 1.475128 2.676852 127 V 1.488340 2.717609 128 V 1.504315 2.739135 129 V 1.613241 2.822886 130 V 1.659512 2.835015 131 V 1.699011 2.956887 132 V 1.722630 3.169032 133 V 1.750099 2.950961 134 V 1.782452 2.824523 135 V 1.791527 2.868920 136 V 1.801616 2.881328 137 V 1.816396 2.928076 138 V 1.847154 3.010164 139 V 1.869481 3.218870 140 V 1.871337 3.087848 141 V 1.882239 3.167226 142 V 1.912987 3.373437 143 V 1.956830 3.454681 144 V 1.962427 3.491026 145 V 1.967631 3.450698 146 V 2.021994 3.355688 147 V 2.033843 3.264238 148 V 2.046485 3.336199 149 V 2.074263 3.440644 150 V 2.118664 3.504744 151 V 2.162743 3.573764 152 V 2.193119 3.441042 153 V 2.194615 3.567375 154 V 2.220432 3.635729 155 V 2.251911 3.519016 156 V 2.283402 3.562096 157 V 2.306133 3.760715 158 V 2.332533 3.613295 159 V 2.342827 3.776062 160 V 2.365685 3.817600 161 V 2.500990 4.014851 162 V 2.527139 4.018081 163 V 2.596144 4.111733 164 V 2.605056 3.908854 165 V 2.645975 4.442894 166 V 2.701269 4.658563 167 V 2.706700 4.620176 168 V 2.767896 4.581171 169 V 2.791167 4.980683 170 V 2.810346 4.597096 171 V 2.821443 4.677961 172 V 2.949527 4.796980 173 V 3.153164 4.961043 174 V 3.359482 5.209471 175 V 3.640278 10.016869 176 V 3.746429 10.240947 177 V 3.935226 12.710926 178 V 4.059999 10.188704 179 V 4.097970 10.196164 180 V 4.126737 10.176805 181 V 4.172054 10.084121 182 V 4.246351 10.387779 183 V 4.350946 10.122066 184 V 4.393838 10.160948 185 V 4.703905 10.428396 Total kinetic energy from orbitals= 8.524604639487D+02 Exact polarizability: 179.591 -6.355 120.314 17.028 2.031 70.397 Approx polarizability: 318.082 -24.962 233.692 47.039 -5.207 124.752 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5068 -1.9536 -0.4735 -0.0014 0.0003 0.0024 Low frequencies --- 33.3299 46.5872 67.4608 Diagonal vibrational polarizability: 89.9495837 16.2355987 28.3051502 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 -- 33.3291 46.5848 67.4606 Red. masses -- 9.3962 5.9612 4.7036 Frc consts -- 0.0061 0.0076 0.0126 IR Inten -- 1.1475 0.2530 0.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 -0.03 0.01 -0.12 -0.05 -0.09 -0.01 2 6 0.11 -0.06 0.02 -0.08 0.01 -0.05 0.06 -0.07 -0.09 3 1 -0.09 -0.02 -0.14 0.02 0.02 -0.23 -0.32 -0.08 0.28 4 6 -0.03 0.00 -0.08 -0.04 0.01 -0.12 -0.20 -0.06 0.16 5 6 0.11 0.05 0.07 -0.19 -0.01 0.17 0.11 0.00 -0.16 6 6 0.04 0.11 0.04 -0.21 -0.01 0.22 -0.01 0.03 -0.03 7 6 -0.02 0.09 -0.05 -0.13 0.00 0.05 -0.19 0.00 0.17 8 1 0.16 0.07 0.13 -0.24 -0.01 0.27 0.22 0.02 -0.28 9 1 0.05 0.19 0.07 -0.29 -0.02 0.37 0.01 0.08 -0.05 10 1 -0.07 0.14 -0.08 -0.14 0.00 0.07 -0.30 0.02 0.30 11 16 0.00 -0.03 0.07 0.16 -0.01 0.03 0.07 0.10 -0.02 12 8 -0.10 0.45 0.18 0.05 0.01 0.16 0.03 0.04 0.02 13 8 -0.24 -0.24 -0.28 0.22 -0.02 -0.08 0.02 0.12 0.12 14 6 0.20 -0.12 0.00 -0.03 0.01 -0.17 0.10 -0.11 -0.07 15 1 0.21 -0.19 -0.04 0.06 0.01 -0.36 0.03 -0.15 0.06 16 1 0.26 -0.09 0.04 -0.08 0.01 -0.08 0.19 -0.09 -0.16 17 6 -0.01 -0.17 -0.02 -0.02 0.01 -0.14 -0.02 -0.13 -0.10 18 1 0.00 -0.23 0.04 -0.06 0.01 -0.09 0.08 -0.15 -0.19 19 1 -0.07 -0.18 -0.08 0.01 0.01 -0.18 -0.09 -0.15 -0.06 4 5 6 A A A Frequencies -- 92.7053 116.7286 142.2677 Red. masses -- 7.4751 13.1297 4.1829 Frc consts -- 0.0379 0.1054 0.0499 IR Inten -- 10.7631 4.8043 7.5192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.13 -0.02 0.02 -0.08 -0.05 -0.05 0.09 2 6 -0.12 0.00 0.11 -0.03 0.01 -0.08 0.03 -0.04 0.01 3 1 -0.17 -0.01 0.13 0.02 0.04 -0.18 0.02 -0.03 -0.11 4 6 -0.14 0.00 0.08 -0.01 0.04 -0.12 0.01 -0.03 -0.06 5 6 -0.05 0.02 -0.04 -0.07 0.02 0.02 -0.01 -0.02 0.09 6 6 -0.01 0.03 -0.13 -0.10 0.03 0.05 0.00 0.00 0.03 7 6 -0.06 0.02 -0.05 -0.05 0.04 -0.05 0.04 0.00 -0.09 8 1 -0.02 0.02 -0.07 -0.09 0.02 0.08 -0.02 -0.01 0.15 9 1 0.06 0.05 -0.25 -0.13 0.03 0.13 -0.01 0.02 0.06 10 1 -0.04 0.03 -0.10 -0.04 0.04 -0.06 0.08 0.03 -0.20 11 16 0.20 -0.02 -0.08 0.03 -0.07 0.19 -0.03 0.07 -0.02 12 8 0.22 0.11 -0.12 0.49 0.13 -0.36 -0.01 -0.02 -0.05 13 8 0.11 -0.10 -0.17 -0.32 -0.16 0.37 0.06 0.11 -0.01 14 6 -0.18 0.00 0.25 0.03 0.01 -0.18 0.16 -0.06 -0.22 15 1 -0.22 -0.01 0.33 0.05 0.01 -0.23 0.23 -0.09 -0.38 16 1 -0.18 0.00 0.27 0.04 0.01 -0.20 0.21 -0.06 -0.27 17 6 -0.20 -0.04 0.20 -0.03 0.02 -0.05 -0.19 -0.07 0.30 18 1 -0.14 -0.03 0.14 -0.12 0.02 0.06 -0.24 -0.07 0.36 19 1 -0.23 -0.04 0.22 -0.05 0.02 -0.03 -0.18 -0.07 0.29 7 8 9 A A A Frequencies -- 223.7034 254.7416 376.5903 Red. masses -- 16.0503 3.7446 2.6619 Frc consts -- 0.4732 0.1432 0.2224 IR Inten -- 46.8407 3.8040 2.9770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 -0.07 -0.01 0.14 0.05 0.00 0.03 2 6 0.02 -0.06 -0.01 -0.09 -0.02 0.16 0.05 0.03 0.02 3 1 -0.08 -0.05 0.00 -0.16 -0.01 0.27 0.02 0.04 0.02 4 6 -0.04 -0.04 -0.02 -0.10 0.00 0.18 0.02 0.04 0.01 5 6 0.05 -0.01 -0.07 -0.09 -0.01 0.16 0.04 -0.02 0.01 6 6 -0.01 0.00 -0.01 0.07 0.02 -0.16 0.02 0.00 0.01 7 6 -0.08 -0.01 0.06 0.06 0.03 -0.13 0.02 0.01 0.01 8 1 0.11 0.00 -0.12 -0.13 -0.01 0.25 0.03 -0.03 0.01 9 1 0.01 0.03 -0.01 0.16 0.04 -0.33 0.02 0.02 0.01 10 1 -0.15 0.00 0.15 0.14 0.04 -0.28 0.03 -0.01 0.02 11 16 -0.32 0.04 0.36 0.00 0.00 0.02 -0.01 0.00 0.01 12 8 0.21 0.04 -0.26 0.02 0.01 0.00 0.00 0.00 -0.01 13 8 0.43 0.13 -0.39 0.02 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 -0.09 0.10 0.04 -0.02 -0.13 -0.13 0.21 -0.08 15 1 -0.02 -0.13 0.15 0.11 -0.01 -0.29 -0.10 0.46 -0.05 16 1 0.02 -0.08 0.18 0.08 -0.02 -0.24 -0.34 0.12 -0.22 17 6 0.04 -0.04 -0.11 0.12 0.01 -0.16 -0.02 -0.26 -0.01 18 1 -0.09 -0.08 0.08 0.18 0.00 -0.22 0.15 -0.46 0.05 19 1 0.11 -0.04 -0.19 0.17 0.02 -0.25 -0.24 -0.33 -0.19 10 11 12 A A A Frequencies -- 421.0484 447.6501 455.1845 Red. masses -- 2.5245 2.3070 2.8764 Frc consts -- 0.2637 0.2724 0.3511 IR Inten -- 1.2742 1.9930 4.8284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 0.02 -0.07 -0.02 0.18 0.01 -0.01 0.10 2 6 -0.05 0.15 0.01 0.00 -0.03 -0.04 -0.15 -0.05 0.20 3 1 0.20 0.11 0.07 0.09 0.03 -0.22 0.19 0.06 -0.38 4 6 0.06 0.06 0.03 -0.01 0.02 0.02 0.12 0.05 -0.15 5 6 -0.08 0.02 -0.05 0.04 0.01 -0.13 0.00 0.02 -0.09 6 6 0.00 -0.11 0.01 -0.12 0.01 0.14 -0.03 0.04 -0.05 7 6 0.05 -0.09 0.02 0.06 0.04 -0.11 -0.05 0.05 0.16 8 1 -0.20 -0.02 -0.14 0.09 0.02 -0.14 0.21 0.06 -0.40 9 1 -0.02 -0.18 -0.01 -0.22 -0.02 0.34 0.10 0.02 -0.33 10 1 0.11 -0.14 0.01 0.24 0.05 -0.41 -0.06 0.01 0.24 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 13 8 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 14 6 0.15 -0.02 0.06 -0.02 -0.03 -0.01 -0.03 -0.06 -0.06 15 1 0.08 -0.34 0.10 -0.21 -0.03 0.39 0.01 -0.09 -0.16 16 1 0.46 0.08 0.10 0.14 -0.03 -0.34 0.08 -0.06 -0.24 17 6 -0.10 -0.08 -0.08 0.07 0.00 -0.02 0.07 -0.02 0.02 18 1 0.07 -0.33 0.03 0.20 0.01 -0.18 -0.04 -0.09 0.22 19 1 -0.32 -0.15 -0.29 0.06 0.00 0.00 0.20 -0.01 -0.25 13 14 15 A A A Frequencies -- 496.7892 501.6883 594.4178 Red. masses -- 7.3034 6.3483 6.4072 Frc consts -- 1.0620 0.9414 1.3338 IR Inten -- 15.6242 17.9379 1.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.01 0.02 0.17 0.01 -0.02 0.14 0.07 0.06 2 6 0.07 0.07 0.15 -0.04 -0.06 -0.18 0.15 0.02 0.08 3 1 0.11 -0.07 -0.19 -0.14 0.06 0.26 -0.14 0.27 -0.06 4 6 -0.08 -0.11 -0.09 0.06 0.11 0.12 -0.13 0.28 -0.07 5 6 0.16 -0.04 0.02 -0.15 0.04 -0.02 0.01 -0.31 0.01 6 6 0.12 -0.07 0.10 -0.12 0.06 -0.09 -0.23 -0.10 -0.15 7 6 -0.09 -0.14 -0.04 0.10 0.13 0.02 -0.26 -0.06 -0.12 8 1 0.14 -0.06 -0.17 -0.17 0.06 0.24 -0.01 -0.31 0.04 9 1 0.18 0.07 0.06 -0.21 -0.08 0.02 -0.18 0.19 -0.11 10 1 -0.13 -0.04 -0.19 0.14 0.03 0.15 -0.09 -0.27 0.00 11 16 0.06 0.15 0.07 0.05 0.14 0.06 0.00 0.00 0.00 12 8 0.10 -0.27 0.06 0.08 -0.24 0.06 0.00 0.00 0.00 13 8 -0.22 -0.04 -0.20 -0.19 -0.03 -0.18 0.00 0.00 0.00 14 6 0.08 0.15 0.01 -0.07 -0.15 -0.01 0.15 0.08 0.07 15 1 0.06 0.33 0.10 -0.09 -0.33 -0.01 0.14 0.06 0.09 16 1 0.01 0.10 -0.22 0.00 -0.09 0.24 0.18 0.09 0.05 17 6 -0.11 0.10 -0.11 0.10 -0.10 0.09 0.15 0.01 0.10 18 1 -0.22 0.22 -0.13 0.17 -0.25 0.18 0.13 0.04 0.10 19 1 0.12 0.14 -0.16 -0.07 -0.15 0.03 0.17 0.02 0.14 16 17 18 A A A Frequencies -- 654.0543 710.9471 735.4069 Red. masses -- 1.1183 1.1547 4.0379 Frc consts -- 0.2819 0.3439 1.2866 IR Inten -- 10.9824 6.1262 1.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.05 0.16 -0.07 2 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.18 0.02 3 1 -0.08 -0.02 0.13 0.18 0.02 -0.33 0.16 0.28 0.14 4 6 0.02 -0.01 -0.05 0.01 0.00 -0.02 0.04 0.23 0.06 5 6 -0.02 0.00 0.04 -0.04 0.00 0.06 0.17 -0.17 0.07 6 6 0.04 0.01 -0.06 0.01 0.00 -0.03 0.06 -0.01 0.05 7 6 -0.01 0.00 0.02 -0.03 -0.01 0.06 0.05 0.05 0.02 8 1 -0.16 -0.02 0.32 0.02 0.01 -0.07 0.32 -0.13 0.08 9 1 -0.06 -0.01 0.12 0.13 0.01 -0.25 0.11 0.14 0.03 10 1 -0.14 -0.01 0.25 0.08 0.01 -0.15 0.16 -0.06 0.05 11 16 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.10 -0.17 -0.05 15 1 -0.25 0.01 0.54 -0.05 -0.01 0.13 -0.11 0.00 0.01 16 1 0.26 -0.01 -0.56 0.06 0.00 -0.07 -0.26 -0.25 -0.20 17 6 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.16 0.09 -0.09 18 1 -0.03 0.01 0.03 0.30 0.08 -0.45 -0.08 -0.04 -0.04 19 1 0.03 0.01 -0.03 -0.32 -0.04 0.55 -0.46 0.03 -0.06 19 20 21 A A A Frequencies -- 756.2164 811.4008 857.4305 Red. masses -- 2.9856 1.2993 1.4608 Frc consts -- 1.0059 0.5040 0.6328 IR Inten -- 0.5815 20.3636 0.0629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.23 -0.03 0.00 0.05 -0.04 0.00 0.07 2 6 0.11 -0.02 -0.22 -0.03 0.00 0.07 0.02 0.00 -0.06 3 1 0.22 0.06 -0.35 -0.08 -0.01 0.16 -0.28 -0.04 0.50 4 6 0.04 0.03 -0.06 0.03 0.01 -0.06 0.05 0.01 -0.10 5 6 0.00 -0.02 0.06 0.04 0.01 -0.08 -0.03 0.00 0.07 6 6 0.08 0.01 -0.11 0.02 0.00 -0.04 -0.02 -0.01 0.07 7 6 -0.06 -0.01 0.11 0.02 0.00 -0.02 0.03 0.00 -0.07 8 1 -0.17 -0.03 0.41 -0.15 -0.02 0.28 0.21 0.02 -0.40 9 1 -0.01 0.02 0.06 -0.24 -0.04 0.46 0.17 0.03 -0.30 10 1 -0.02 -0.01 0.06 -0.17 -0.04 0.34 -0.21 -0.03 0.38 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 15 1 0.00 0.01 -0.03 0.15 0.01 -0.32 -0.06 -0.02 0.11 16 1 -0.23 -0.02 0.39 -0.07 -0.01 0.13 -0.04 0.01 0.11 17 6 -0.01 0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 18 1 0.03 -0.06 0.03 0.20 0.06 -0.32 0.18 0.01 -0.20 19 1 0.20 0.03 -0.43 -0.20 -0.02 0.33 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 874.7539 901.9084 930.6207 Red. masses -- 3.6747 1.3288 1.4138 Frc consts -- 1.6567 0.6369 0.7214 IR Inten -- 1.0810 103.0892 41.1136 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.02 -0.04 -0.01 0.06 -0.01 0.00 0.02 2 6 -0.12 0.03 -0.05 0.01 0.00 -0.03 0.03 0.00 -0.08 3 1 0.04 0.08 -0.04 -0.01 0.00 0.02 -0.03 0.00 0.06 4 6 -0.10 0.05 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.06 0.10 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.22 -0.03 0.10 0.00 -0.01 0.01 -0.01 0.00 0.02 7 6 -0.17 -0.16 -0.10 0.00 0.00 -0.01 -0.01 -0.01 0.00 8 1 -0.06 0.06 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 9 1 0.22 0.18 0.21 0.02 -0.01 -0.04 0.08 0.02 -0.14 10 1 -0.30 -0.01 -0.17 -0.05 0.00 0.08 0.01 0.00 -0.02 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.07 -0.07 0.00 0.01 0.01 -0.07 0.00 0.15 15 1 -0.18 -0.42 -0.07 0.00 0.01 0.01 0.28 -0.01 -0.61 16 1 0.11 0.02 0.08 0.01 0.01 -0.01 0.29 -0.02 -0.63 17 6 0.14 0.02 0.09 0.09 0.00 -0.11 0.00 0.00 0.00 18 1 0.35 -0.27 0.20 -0.46 -0.07 0.59 0.04 -0.01 -0.03 19 1 -0.14 -0.06 -0.02 -0.35 -0.05 0.52 0.01 0.00 -0.04 25 26 27 A A A Frequencies -- 973.7334 976.2552 978.4520 Red. masses -- 1.8673 1.3422 1.9144 Frc consts -- 1.0431 0.7537 1.0799 IR Inten -- 0.7061 2.5856 1.8695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 2 6 -0.04 0.04 -0.03 -0.02 0.01 0.02 0.04 -0.04 0.02 3 1 -0.14 0.11 -0.02 -0.24 -0.08 0.36 0.05 0.16 0.22 4 6 -0.02 0.14 -0.01 0.04 -0.03 -0.07 0.00 0.13 -0.01 5 6 0.01 -0.05 0.00 0.06 -0.03 -0.08 -0.06 0.16 -0.06 6 6 0.11 -0.09 0.04 -0.04 0.00 0.06 0.02 -0.03 0.04 7 6 0.02 0.09 0.03 -0.03 0.02 0.07 -0.04 -0.10 -0.01 8 1 -0.14 -0.10 -0.07 -0.22 -0.06 0.52 -0.24 0.13 0.11 9 1 0.10 -0.14 0.05 0.21 0.07 -0.41 0.10 -0.12 -0.18 10 1 0.07 0.09 -0.03 0.18 0.08 -0.37 0.11 -0.18 -0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.04 -0.02 -0.01 0.02 -0.03 0.06 -0.08 0.02 15 1 -0.08 -0.31 -0.05 -0.05 -0.11 0.02 0.11 0.47 0.09 16 1 0.27 0.16 0.12 0.05 0.06 0.14 -0.42 -0.26 -0.15 17 6 -0.02 -0.11 -0.02 0.01 0.02 -0.01 0.00 -0.06 0.00 18 1 -0.35 0.35 -0.19 0.06 -0.06 0.03 -0.17 0.17 -0.08 19 1 0.50 0.03 0.24 -0.11 -0.01 0.02 0.23 0.00 0.12 28 29 30 A A A Frequencies -- 998.2699 1037.2913 1093.1097 Red. masses -- 1.2950 1.7722 16.9579 Frc consts -- 0.7604 1.1235 11.9385 IR Inten -- 0.3583 6.8309 157.4783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 2 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 3 1 -0.23 -0.04 0.41 0.32 0.08 0.20 -0.13 -0.02 -0.05 4 6 0.04 0.00 -0.07 0.07 0.00 0.03 -0.03 0.01 -0.02 5 6 -0.03 0.00 0.05 0.05 0.04 0.03 -0.02 -0.01 -0.01 6 6 0.04 0.01 -0.07 -0.09 0.12 -0.04 0.02 -0.01 0.01 7 6 -0.05 -0.01 0.08 -0.01 -0.15 -0.02 0.01 0.02 0.01 8 1 0.18 0.03 -0.34 0.32 0.13 0.17 -0.08 -0.03 -0.07 9 1 -0.23 -0.04 0.43 -0.05 0.39 0.01 0.01 -0.05 0.01 10 1 0.27 0.04 -0.53 0.17 -0.35 0.05 0.00 0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.32 0.11 12 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.46 -0.04 -0.39 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.24 -0.59 0.18 14 6 0.00 0.00 0.01 -0.05 0.03 -0.03 0.00 -0.03 -0.01 15 1 0.02 0.03 -0.02 -0.09 -0.27 -0.04 0.00 0.01 0.01 16 1 -0.01 -0.01 -0.04 0.21 0.13 0.10 -0.03 -0.04 -0.03 17 6 0.01 0.00 0.00 -0.02 -0.06 -0.03 0.01 0.02 -0.04 18 1 0.00 -0.02 0.02 -0.22 0.18 -0.09 -0.03 -0.02 0.05 19 1 -0.04 0.00 0.01 0.24 0.01 0.14 -0.14 0.00 0.04 31 32 33 A A A Frequencies -- 1194.7002 1201.8988 1281.7071 Red. masses -- 1.3603 1.0967 1.8014 Frc consts -- 1.1439 0.9334 1.7435 IR Inten -- 2.3326 1.2862 17.3849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.00 -0.05 -0.01 0.03 0.15 0.03 2 6 -0.04 0.06 -0.02 -0.02 0.03 -0.01 -0.10 0.11 -0.05 3 1 0.28 0.01 0.16 -0.39 -0.10 -0.23 -0.47 -0.20 -0.28 4 6 0.05 -0.06 0.02 -0.02 0.02 -0.01 -0.02 -0.05 -0.01 5 6 -0.01 -0.09 -0.01 0.00 0.00 0.00 0.04 -0.04 0.02 6 6 0.01 0.04 0.01 0.02 0.02 0.01 -0.01 -0.02 -0.01 7 6 -0.01 0.03 0.00 0.03 -0.01 0.02 0.02 -0.01 0.01 8 1 -0.39 -0.21 -0.21 -0.28 -0.09 -0.15 0.51 0.11 0.28 9 1 0.10 0.58 0.10 0.10 0.46 0.09 -0.02 -0.08 -0.02 10 1 -0.24 0.27 -0.11 0.43 -0.44 0.19 0.06 -0.05 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 14 6 0.03 -0.05 0.01 0.01 -0.01 0.00 0.03 -0.06 0.02 15 1 0.04 0.13 0.02 0.01 0.04 0.01 0.05 0.17 0.02 16 1 -0.19 -0.13 -0.08 -0.04 -0.02 -0.02 -0.22 -0.15 -0.09 17 6 0.01 -0.05 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 18 1 -0.08 0.07 -0.04 0.05 -0.04 0.03 -0.12 0.10 -0.04 19 1 0.17 -0.01 0.10 -0.10 0.00 -0.06 0.24 -0.01 0.15 34 35 36 A A A Frequencies -- 1287.7684 1334.8912 1387.6925 Red. masses -- 15.3171 2.5525 1.4478 Frc consts -- 14.9659 2.6798 1.6427 IR Inten -- 130.2715 22.7219 2.3817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.03 0.14 0.17 0.10 -0.06 0.06 -0.03 2 6 0.04 -0.06 0.02 0.19 -0.07 0.08 0.04 0.06 0.02 3 1 0.24 0.10 0.14 -0.40 -0.19 -0.23 0.25 0.04 0.14 4 6 0.01 0.03 0.01 -0.02 -0.06 -0.01 -0.06 -0.06 -0.04 5 6 -0.01 0.02 -0.01 -0.05 0.03 -0.02 0.08 -0.01 0.04 6 6 0.00 0.01 0.00 0.00 0.05 0.00 -0.02 0.06 0.00 7 6 -0.02 0.01 -0.01 0.02 -0.05 0.01 -0.01 0.05 0.00 8 1 -0.26 -0.05 -0.13 -0.38 -0.07 -0.21 -0.29 -0.13 -0.16 9 1 0.01 0.06 0.01 -0.03 -0.07 -0.02 -0.10 -0.44 -0.09 10 1 0.00 -0.01 0.01 -0.12 0.09 -0.05 0.31 -0.29 0.13 11 16 0.31 -0.21 0.25 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.42 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.19 0.42 -0.14 -0.01 0.02 0.00 0.00 0.00 0.00 14 6 -0.01 0.04 0.00 -0.08 -0.02 -0.04 -0.02 -0.03 -0.01 15 1 -0.02 -0.05 0.00 -0.13 -0.38 -0.06 -0.06 -0.27 -0.03 16 1 0.12 0.09 0.07 0.01 0.00 0.01 -0.25 -0.13 -0.12 17 6 0.00 0.03 0.02 -0.08 -0.02 -0.06 0.03 -0.02 0.01 18 1 0.12 -0.05 -0.01 -0.34 0.29 -0.16 0.15 -0.18 0.09 19 1 -0.11 0.00 -0.12 -0.04 0.00 -0.06 0.27 0.04 0.19 37 38 39 A A A Frequencies -- 1456.4116 1472.9506 1503.4627 Red. masses -- 2.1243 1.4317 1.7022 Frc consts -- 2.6548 1.8301 2.2670 IR Inten -- 7.9379 8.1342 6.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.16 0.05 0.07 0.05 0.05 -0.06 0.02 -0.04 2 6 -0.04 0.18 -0.02 -0.08 -0.05 -0.04 -0.06 -0.06 -0.03 3 1 -0.04 0.00 -0.02 0.24 0.03 0.14 -0.38 -0.09 -0.22 4 6 0.07 0.04 0.04 -0.05 -0.06 -0.03 0.08 0.06 0.05 5 6 0.11 -0.01 0.06 0.03 -0.02 0.01 0.10 0.00 0.05 6 6 -0.04 0.04 -0.02 0.03 0.05 0.02 -0.04 0.11 -0.01 7 6 -0.04 -0.04 -0.02 -0.04 0.05 -0.02 0.02 -0.11 0.00 8 1 -0.14 -0.08 -0.08 -0.13 -0.08 -0.07 -0.37 -0.15 -0.19 9 1 -0.11 -0.33 -0.09 -0.01 -0.23 -0.03 -0.12 -0.30 -0.09 10 1 -0.15 0.06 -0.07 0.23 -0.24 0.10 -0.25 0.16 -0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 -0.03 -0.21 -0.01 0.08 0.49 0.03 0.05 0.32 0.02 16 1 -0.34 -0.18 -0.16 0.38 0.14 0.18 0.28 0.12 0.13 17 6 -0.01 0.03 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 18 1 -0.23 0.31 -0.14 -0.22 0.30 -0.12 0.14 -0.19 0.08 19 1 -0.45 -0.08 -0.32 -0.23 -0.08 -0.18 0.20 0.04 0.15 40 41 42 A A A Frequencies -- 1590.9672 1610.9235 1641.8833 Red. masses -- 7.2428 2.5015 3.4105 Frc consts -- 10.8013 3.8247 5.4169 IR Inten -- 37.1003 68.0475 0.8926 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 -0.18 0.09 -0.10 -0.10 -0.01 -0.06 2 6 -0.01 0.09 0.00 -0.01 -0.09 0.00 0.17 0.20 0.08 3 1 0.18 0.29 0.13 -0.08 0.00 -0.05 0.03 0.05 0.02 4 6 -0.30 0.10 -0.15 -0.02 0.01 -0.01 -0.07 0.01 -0.03 5 6 -0.20 -0.24 -0.12 0.01 0.01 0.00 0.05 0.05 0.03 6 6 0.11 0.35 0.09 -0.01 0.01 -0.01 -0.08 -0.10 -0.05 7 6 0.30 -0.24 0.14 0.06 -0.04 0.03 0.09 -0.02 0.05 8 1 0.28 -0.12 0.12 -0.05 -0.01 -0.03 0.01 0.05 0.01 9 1 0.03 -0.24 0.00 -0.01 0.05 0.00 -0.04 0.20 -0.01 10 1 -0.15 0.28 -0.05 -0.04 0.08 -0.01 -0.07 0.18 -0.02 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.01 0.05 0.08 0.02 -0.17 -0.21 -0.08 15 1 0.03 0.04 0.01 -0.01 -0.32 0.01 -0.10 0.56 -0.05 16 1 -0.07 -0.04 -0.03 -0.21 -0.02 -0.10 0.52 0.03 0.24 17 6 0.00 0.04 -0.01 0.19 -0.08 0.12 0.09 -0.02 0.05 18 1 0.06 -0.08 0.07 -0.21 0.55 -0.15 -0.01 0.12 0.01 19 1 -0.03 0.02 -0.01 -0.39 -0.24 -0.32 -0.13 -0.09 -0.10 43 44 45 A A A Frequencies -- 1704.6919 3181.7524 3184.7589 Red. masses -- 5.3720 1.0688 1.0754 Frc consts -- 9.1976 6.3752 6.4265 IR Inten -- 12.4803 1.0027 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.14 0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.22 -0.19 -0.14 -0.12 0.44 -0.03 0.12 -0.42 0.03 4 6 0.25 -0.01 0.13 0.01 -0.04 0.00 -0.01 0.04 0.00 5 6 -0.22 -0.18 -0.12 0.00 -0.01 0.00 -0.01 0.03 0.00 6 6 0.17 0.20 0.10 -0.01 0.00 -0.01 0.02 -0.01 0.01 7 6 -0.23 0.06 -0.11 0.02 0.02 0.01 -0.02 -0.03 -0.01 8 1 0.33 -0.03 0.16 -0.05 0.16 -0.01 0.09 -0.32 0.03 9 1 0.10 -0.37 0.02 0.15 -0.04 0.08 -0.28 0.07 -0.14 10 1 0.13 -0.35 0.03 -0.20 -0.23 -0.12 0.27 0.32 0.17 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.08 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.05 0.14 -0.02 -0.09 0.02 -0.04 -0.03 0.00 -0.02 16 1 0.16 -0.01 0.07 0.04 -0.14 0.02 0.01 -0.03 0.00 17 6 0.06 -0.02 0.04 -0.04 0.03 -0.03 -0.03 0.02 -0.02 18 1 0.00 0.09 -0.01 0.26 0.29 0.23 0.21 0.24 0.19 19 1 -0.08 -0.06 -0.06 0.12 -0.60 0.04 0.10 -0.48 0.03 46 47 48 A A A Frequencies -- 3188.0827 3192.3028 3201.9627 Red. masses -- 1.0783 1.0696 1.0950 Frc consts -- 6.4574 6.4220 6.6142 IR Inten -- 0.1993 2.4781 29.6404 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 -0.40 0.03 0.07 -0.25 0.02 -0.14 0.51 -0.04 4 6 -0.01 0.03 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 5 6 0.01 -0.05 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 6 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.03 0.00 0.02 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 -0.02 8 1 -0.16 0.57 -0.05 -0.11 0.40 -0.03 -0.11 0.40 -0.03 9 1 0.24 -0.06 0.12 0.26 -0.07 0.13 -0.34 0.08 -0.17 10 1 0.11 0.13 0.07 0.04 0.05 0.03 0.37 0.43 0.23 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 0.00 15 1 -0.28 0.05 -0.13 0.38 -0.06 0.17 0.04 0.00 0.02 16 1 0.15 -0.47 0.08 -0.20 0.62 -0.10 -0.01 0.04 -0.01 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.01 0.01 0.01 0.07 0.07 0.06 -0.02 -0.02 -0.02 19 1 0.00 0.01 0.00 0.04 -0.17 0.01 -0.01 0.03 0.00 49 50 51 A A A Frequencies -- 3213.5727 3269.0830 3281.9530 Red. masses -- 1.0976 1.1156 1.1136 Frc consts -- 6.6781 7.0244 7.0673 IR Inten -- 24.7989 4.8274 2.3155 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 0.23 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.36 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.64 -0.17 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.36 0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.08 0.05 -0.04 15 1 -0.02 0.00 -0.01 0.16 -0.02 0.07 0.75 -0.11 0.34 16 1 0.01 -0.03 0.01 0.04 -0.12 0.02 0.14 -0.48 0.07 17 6 0.00 0.00 0.00 0.03 0.09 0.03 -0.01 -0.02 -0.01 18 1 -0.01 -0.01 -0.01 -0.45 -0.48 -0.41 0.11 0.12 0.10 19 1 0.00 0.02 0.00 0.13 -0.56 0.05 -0.02 0.11 -0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 956.328033143.625863484.87975 X 0.99988 0.00012 0.01571 Y -0.00037 0.99987 0.01584 Z -0.01571 -0.01585 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09057 0.02755 0.02485 Rotational constants (GHZ): 1.88716 0.57410 0.51788 Zero-point vibrational energy 370508.3 (Joules/Mol) 88.55362 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.95 67.03 97.06 133.38 167.95 (Kelvin) 204.69 321.86 366.52 541.83 605.79 644.07 654.91 714.77 721.82 855.23 941.04 1022.89 1058.09 1088.03 1167.42 1233.65 1258.57 1297.64 1338.95 1400.98 1404.61 1407.77 1436.29 1492.43 1572.74 1718.90 1729.26 1844.09 1852.81 1920.61 1996.58 2095.45 2119.24 2163.14 2289.04 2317.76 2362.30 2452.67 4577.83 4582.15 4586.93 4593.01 4606.90 4623.61 4703.48 4721.99 Zero-point correction= 0.141119 (Hartree/Particle) Thermal correction to Energy= 0.152386 Thermal correction to Enthalpy= 0.153330 Thermal correction to Gibbs Free Energy= 0.102013 Sum of electronic and zero-point Energies= -858.059902 Sum of electronic and thermal Energies= -858.048635 Sum of electronic and thermal Enthalpies= -858.047691 Sum of electronic and thermal Free Energies= -858.099008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.624 39.974 108.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.728 Vibrational 93.846 34.012 36.013 Vibration 1 0.594 1.983 5.621 Vibration 2 0.595 1.979 4.957 Vibration 3 0.598 1.970 4.226 Vibration 4 0.602 1.954 3.602 Vibration 5 0.608 1.935 3.154 Vibration 6 0.616 1.911 2.773 Vibration 7 0.649 1.805 1.929 Vibration 8 0.665 1.755 1.698 Vibration 9 0.747 1.520 1.053 Vibration 10 0.784 1.424 0.888 Vibration 11 0.807 1.366 0.803 Vibration 12 0.814 1.349 0.780 Vibration 13 0.852 1.257 0.666 Vibration 14 0.857 1.246 0.654 Vibration 15 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.119479D-46 -46.922709 -108.043531 Total V=0 0.971552D+18 17.987466 41.417672 Vib (Bot) 0.120453D-60 -60.919183 -140.271602 Vib (Bot) 1 0.621085D+01 0.793151 1.826298 Vib (Bot) 2 0.443898D+01 0.647283 1.490425 Vib (Bot) 3 0.305827D+01 0.485476 1.117849 Vib (Bot) 4 0.221678D+01 0.345722 0.796054 Vib (Bot) 5 0.175202D+01 0.243538 0.560767 Vib (Bot) 6 0.142837D+01 0.154840 0.356532 Vib (Bot) 7 0.882841D+00 -0.054117 -0.124610 Vib (Bot) 8 0.764421D+00 -0.116667 -0.268636 Vib (Bot) 9 0.481254D+00 -0.317626 -0.731361 Vib (Bot) 10 0.416695D+00 -0.380182 -0.875402 Vib (Bot) 11 0.383813D+00 -0.415880 -0.957600 Vib (Bot) 12 0.375153D+00 -0.425792 -0.980422 Vib (Bot) 13 0.331772D+00 -0.479160 -1.103306 Vib (Bot) 14 0.327109D+00 -0.485308 -1.117462 Vib (Bot) 15 0.252645D+00 -0.597490 -1.375772 Vib (V=0) 0.979474D+04 3.990993 9.189601 Vib (V=0) 1 0.673094D+01 0.828076 1.906715 Vib (V=0) 2 0.496705D+01 0.696099 1.602827 Vib (V=0) 3 0.359887D+01 0.556166 1.280621 Vib (V=0) 4 0.277246D+01 0.442866 1.019737 Vib (V=0) 5 0.232197D+01 0.365856 0.842414 Vib (V=0) 6 0.201335D+01 0.303919 0.699800 Vib (V=0) 7 0.151460D+01 0.180297 0.415150 Vib (V=0) 8 0.141342D+01 0.150272 0.346014 Vib (V=0) 9 0.119398D+01 0.076996 0.177290 Vib (V=0) 10 0.115087D+01 0.061027 0.140520 Vib (V=0) 11 0.113033D+01 0.053204 0.122507 Vib (V=0) 12 0.112509D+01 0.051188 0.117865 Vib (V=0) 13 0.110006D+01 0.041417 0.095365 Vib (V=0) 14 0.109749D+01 0.040403 0.093030 Vib (V=0) 15 0.106020D+01 0.025390 0.058462 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.115867D+07 6.063959 13.962782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016298 -0.000019119 -0.000011093 2 6 0.000054542 0.000006117 0.000023279 3 1 0.000001058 -0.000001069 0.000001645 4 6 -0.000005605 0.000010401 0.000004332 5 6 -0.000024280 -0.000002990 -0.000015099 6 6 0.000002625 0.000013953 0.000008578 7 6 0.000007613 -0.000007096 -0.000000606 8 1 0.000003828 0.000001206 0.000000565 9 1 0.000000858 -0.000002556 -0.000004616 10 1 -0.000002493 0.000000751 0.000001098 11 16 -0.000097466 0.000079236 -0.000084792 12 8 0.000074102 -0.000007371 0.000065442 13 8 0.000024646 -0.000071534 0.000019770 14 6 -0.000045098 -0.000000468 -0.000002411 15 1 0.000008201 -0.000000550 -0.000012427 16 1 0.000009905 -0.000001079 0.000005463 17 6 0.000011225 -0.000001454 -0.000003482 18 1 -0.000009076 -0.000000792 -0.000000170 19 1 0.000001713 0.000004413 0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097466 RMS 0.000028808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099079 RMS 0.000015341 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. ITU= 0 Eigenvalues --- 0.00182 0.00400 0.00532 0.01309 0.01402 Eigenvalues --- 0.01653 0.02019 0.02119 0.02206 0.02227 Eigenvalues --- 0.02387 0.02645 0.02711 0.02954 0.03326 Eigenvalues --- 0.04511 0.06533 0.08894 0.10918 0.11203 Eigenvalues --- 0.11515 0.11891 0.12491 0.12534 0.12887 Eigenvalues --- 0.17686 0.18662 0.18793 0.20252 0.20493 Eigenvalues --- 0.21432 0.30222 0.32561 0.33018 0.35812 Eigenvalues --- 0.36036 0.36094 0.36272 0.36470 0.36562 Eigenvalues --- 0.36770 0.36950 0.37169 0.41607 0.44880 Eigenvalues --- 0.52967 0.54577 0.55040 0.57755 0.58242 Eigenvalues --- 0.60409 Angle between quadratic step and forces= 77.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030608 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80936 0.00001 0.00000 0.00003 0.00003 2.80939 R2 2.74391 -0.00001 0.00000 -0.00003 -0.00003 2.74389 R3 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R4 2.75358 0.00002 0.00000 0.00009 0.00009 2.75366 R5 2.56594 -0.00002 0.00000 -0.00005 -0.00005 2.56589 R6 2.05399 0.00000 0.00000 0.00001 0.00001 2.05399 R7 2.56407 0.00000 0.00000 -0.00001 -0.00001 2.56405 R8 2.55894 -0.00001 0.00000 -0.00003 -0.00003 2.55891 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.72970 0.00001 0.00000 0.00003 0.00003 2.72973 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 2.78467 0.00010 0.00000 0.00016 0.00016 2.78483 R14 2.78933 -0.00008 0.00000 -0.00014 -0.00014 2.78918 R15 5.11327 0.00000 0.00000 -0.00143 -0.00143 5.11184 R16 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 R17 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05202 R18 2.04785 -0.00001 0.00000 -0.00001 -0.00001 2.04783 R19 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A1 2.04280 0.00000 0.00000 0.00002 0.00002 2.04282 A2 2.15701 -0.00002 0.00000 -0.00009 -0.00009 2.15692 A3 2.08324 0.00001 0.00000 0.00007 0.00007 2.08331 A4 2.05204 -0.00001 0.00000 -0.00004 -0.00004 2.05201 A5 2.15063 0.00002 0.00000 0.00010 0.00010 2.15074 A6 2.07942 -0.00001 0.00000 -0.00007 -0.00007 2.07935 A7 2.05058 0.00000 0.00000 -0.00002 -0.00002 2.05056 A8 2.12962 0.00000 0.00000 0.00001 0.00001 2.12963 A9 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A10 2.13012 0.00000 0.00000 0.00001 0.00001 2.13013 A11 2.04664 0.00000 0.00000 -0.00005 -0.00005 2.04659 A12 2.10623 0.00000 0.00000 0.00004 0.00004 2.10627 A13 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A14 2.10427 0.00000 0.00000 0.00004 0.00004 2.10430 A15 2.08098 0.00000 0.00000 -0.00004 -0.00004 2.08094 A16 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A17 2.09493 0.00000 0.00000 0.00002 0.00002 2.09495 A18 2.07731 0.00000 0.00000 -0.00002 -0.00002 2.07729 A19 2.05318 0.00002 0.00000 0.00005 0.00005 2.05324 A20 1.73404 0.00001 0.00000 0.00044 0.00044 1.73448 A21 2.15615 0.00000 0.00000 -0.00005 -0.00005 2.15610 A22 2.10030 0.00001 0.00000 0.00011 0.00011 2.10041 A23 2.02671 -0.00001 0.00000 -0.00006 -0.00006 2.02665 A24 1.60801 0.00000 0.00000 0.00084 0.00084 1.60885 A25 2.14561 -0.00001 0.00000 -0.00010 -0.00010 2.14551 A26 2.10066 0.00001 0.00000 0.00008 0.00008 2.10075 A27 2.02446 0.00000 0.00000 0.00000 0.00000 2.02446 D1 0.08526 0.00000 0.00000 -0.00004 -0.00004 0.08522 D2 -3.00574 0.00000 0.00000 -0.00004 -0.00004 -3.00577 D3 -3.07427 0.00000 0.00000 0.00010 0.00010 -3.07417 D4 0.11793 0.00000 0.00000 0.00010 0.00010 0.11802 D5 3.10377 0.00000 0.00000 0.00008 0.00008 3.10385 D6 -0.06986 0.00000 0.00000 0.00006 0.00006 -0.06980 D7 -0.02069 0.00000 0.00000 -0.00005 -0.00005 -0.02073 D8 3.08887 0.00000 0.00000 -0.00006 -0.00006 3.08880 D9 0.17285 0.00000 0.00000 0.00005 0.00005 0.17290 D10 3.13867 0.00000 0.00000 -0.00010 -0.00010 3.13857 D11 -2.98707 0.00001 0.00000 0.00019 0.00019 -2.98688 D12 -0.02124 0.00000 0.00000 0.00003 0.00003 -0.02121 D13 -0.05315 0.00000 0.00000 -0.00004 -0.00004 -0.05320 D14 3.10942 0.00000 0.00000 0.00007 0.00007 3.10950 D15 3.03998 0.00000 0.00000 -0.00004 -0.00004 3.03994 D16 -0.08063 0.00000 0.00000 0.00008 0.00008 -0.08055 D17 -0.02421 0.00001 0.00000 0.00051 0.00051 -0.02370 D18 3.10932 0.00001 0.00000 0.00014 0.00014 3.10946 D19 -3.11445 0.00001 0.00000 0.00051 0.00051 -3.11394 D20 0.01908 0.00001 0.00000 0.00014 0.00014 0.01922 D21 0.01738 0.00000 0.00000 -0.00001 -0.00001 0.01737 D22 -3.11586 0.00000 0.00000 0.00004 0.00004 -3.11582 D23 3.12600 0.00000 0.00000 -0.00003 -0.00003 3.12597 D24 -0.00724 0.00000 0.00000 0.00002 0.00002 -0.00722 D25 -0.00016 0.00000 0.00000 0.00010 0.00010 -0.00007 D26 -3.12964 0.00000 0.00000 0.00017 0.00017 -3.12947 D27 3.11974 0.00000 0.00000 -0.00003 -0.00003 3.11971 D28 -0.00974 0.00000 0.00000 0.00005 0.00005 -0.00969 D29 0.01996 0.00000 0.00000 -0.00007 -0.00007 0.01989 D30 -3.12991 0.00000 0.00000 -0.00012 -0.00012 -3.13003 D31 -3.13359 0.00000 0.00000 -0.00014 -0.00014 -3.13373 D32 -0.00027 0.00000 0.00000 -0.00020 -0.00020 -0.00046 D33 -1.18158 0.00000 0.00000 -0.00018 -0.00018 -1.18176 D34 -2.18756 0.00000 0.00000 0.00058 0.00058 -2.18699 D35 1.28604 0.00001 0.00000 -0.00030 -0.00030 1.28575 D36 -1.84780 0.00001 0.00000 0.00006 0.00006 -1.84774 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.179828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 -DE/DX = 0.0 ! ! R2 R(1,4) 1.452 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3675 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4571 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3578 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3568 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3541 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4445 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0861 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4736 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.476 -DE/DX = -0.0001 ! ! R15 R(13,15) 2.7058 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0825 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.0437 -DE/DX = 0.0 ! ! A2 A(2,1,17) 123.5878 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.3606 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.5735 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.2222 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.142 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.4899 -DE/DX = 0.0 ! ! A8 A(1,4,7) 122.0183 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4661 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.047 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2638 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.6781 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1994 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5655 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.2314 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.9461 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0309 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.0212 -DE/DX = 0.0 ! ! A19 A(12,11,13) 117.6388 -DE/DX = 0.0 ! ! A20 A(11,13,15) 99.353 -DE/DX = 0.0 ! ! A21 A(2,14,15) 123.538 -DE/DX = 0.0 ! ! A22 A(2,14,16) 120.3386 -DE/DX = 0.0 ! ! A23 A(15,14,16) 116.1219 -DE/DX = 0.0 ! ! A24 A(13,15,14) 92.1322 -DE/DX = 0.0 ! ! A25 A(1,17,18) 122.9345 -DE/DX = 0.0 ! ! A26 A(1,17,19) 120.3592 -DE/DX = 0.0 ! ! A27 A(18,17,19) 115.9929 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 4.8848 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.216 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -176.1425 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 6.7566 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 177.8328 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -4.0029 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -1.1852 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 176.979 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 9.9034 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 179.8327 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -171.1465 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -1.2172 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -3.0455 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 178.1569 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 174.1778 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -4.6198 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -1.3873 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 178.1507 -DE/DX = 0.0 ! ! D19 D(5,2,14,15) -178.4449 -DE/DX = 0.0 ! ! D20 D(5,2,14,16) 1.0931 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.9959 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -178.5254 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) 179.1065 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) -0.4148 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0094 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) -179.3154 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 178.7479 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.5581 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 1.1435 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.3304 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.5413 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) -0.0152 -DE/DX = 0.0 ! ! D33 D(12,11,13,15) -67.6996 -DE/DX = 0.0 ! ! D34 D(11,13,15,14) -125.3382 -DE/DX = 0.0 ! ! D35 D(2,14,15,13) 73.6849 -DE/DX = 0.0 ! ! 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 7 minutes 58.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 14:20:44 2016.