Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8600. 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\endo_xyl_products_B3LYP_min.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 -0.53591 -0.45917 0.62354 C -0.72847 0.80047 0.0249 H -1.43698 -2.37048 1.0878 C -1.5864 -1.39146 0.63629 C -1.96887 1.10938 -0.55402 C -3.01066 0.18128 -0.53076 C -2.81798 -1.07065 0.0648 H -2.12064 2.07798 -1.02931 H -3.96999 0.42802 -0.98174 H -3.62878 -1.79769 0.07679 S 2.08516 -0.29058 0.00747 O 1.80771 -0.97997 -1.24777 O 1.70096 1.33587 -0.04318 C 0.35735 1.83621 0.00159 H 0.32941 2.45954 0.92121 H 0.28695 2.49401 -0.89054 C 0.78838 -0.80214 1.20233 H 0.96149 -0.27055 2.15664 H 0.88947 -1.87904 1.42329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 estimate D2E/DX2 ! ! R2 R(1,4) 1.4046 estimate D2E/DX2 ! ! R3 R(1,17) 1.4854 estimate D2E/DX2 ! ! R4 R(2,5) 1.4033 estimate D2E/DX2 ! ! R5 R(2,14) 1.5008 estimate D2E/DX2 ! ! R6 R(3,4) 1.0884 estimate D2E/DX2 ! ! R7 R(4,7) 1.3951 estimate D2E/DX2 ! ! R8 R(5,6) 1.3954 estimate D2E/DX2 ! ! R9 R(5,8) 1.0895 estimate D2E/DX2 ! ! R10 R(6,7) 1.3997 estimate D2E/DX2 ! ! R11 R(6,9) 1.0884 estimate D2E/DX2 ! ! R12 R(7,10) 1.0891 estimate D2E/DX2 ! ! R13 R(11,12) 1.4587 estimate D2E/DX2 ! ! R14 R(11,13) 1.672 estimate D2E/DX2 ! ! R15 R(11,17) 1.836 estimate D2E/DX2 ! ! R16 R(13,14) 1.4344 estimate D2E/DX2 ! ! R17 R(14,15) 1.1113 estimate D2E/DX2 ! ! R18 R(14,16) 1.1107 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.6982 estimate D2E/DX2 ! ! A2 A(2,1,17) 119.6174 estimate D2E/DX2 ! ! A3 A(4,1,17) 120.6631 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.5562 estimate D2E/DX2 ! ! A5 A(1,2,14) 121.6763 estimate D2E/DX2 ! ! A6 A(5,2,14) 118.7637 estimate D2E/DX2 ! ! A7 A(1,4,3) 119.8765 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.2571 estimate D2E/DX2 ! ! A9 A(3,4,7) 119.865 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.4396 estimate D2E/DX2 ! ! A11 A(2,5,8) 119.9204 estimate D2E/DX2 ! ! A12 A(6,5,8) 119.6395 estimate D2E/DX2 ! ! A13 A(5,6,7) 119.947 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.0237 estimate D2E/DX2 ! ! A15 A(7,6,9) 120.0278 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.0996 estimate D2E/DX2 ! ! A17 A(4,7,10) 119.9469 estimate D2E/DX2 ! ! A18 A(6,7,10) 119.9524 estimate D2E/DX2 ! ! A19 A(12,11,13) 112.9519 estimate D2E/DX2 ! ! A20 A(12,11,17) 107.0967 estimate D2E/DX2 ! ! A21 A(13,11,17) 97.3801 estimate D2E/DX2 ! ! A22 A(11,13,14) 123.6147 estimate D2E/DX2 ! ! A23 A(2,14,13) 115.9413 estimate D2E/DX2 ! ! A24 A(2,14,15) 110.8581 estimate D2E/DX2 ! ! A25 A(2,14,16) 112.0468 estimate D2E/DX2 ! ! A26 A(13,14,15) 104.1827 estimate D2E/DX2 ! ! A27 A(13,14,16) 103.9387 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3238 estimate D2E/DX2 ! ! A29 A(1,17,11) 108.1667 estimate D2E/DX2 ! ! A30 A(1,17,18) 111.3935 estimate D2E/DX2 ! ! A31 A(1,17,19) 112.635 estimate D2E/DX2 ! ! A32 A(11,17,18) 108.485 estimate D2E/DX2 ! ! A33 A(11,17,19) 109.7174 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.3685 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0715 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.209 estimate D2E/DX2 ! ! D3 D(17,1,2,5) 178.2602 estimate D2E/DX2 ! ! D4 D(17,1,2,14) -2.4593 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.2733 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.3126 estimate D2E/DX2 ! ! D7 D(17,1,4,3) 0.9594 estimate D2E/DX2 ! ! D8 D(17,1,4,7) -178.6265 estimate D2E/DX2 ! ! D9 D(2,1,17,11) -45.0581 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 74.0813 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -166.4936 estimate D2E/DX2 ! ! D12 D(4,1,17,11) 133.2571 estimate D2E/DX2 ! ! D13 D(4,1,17,18) -107.6034 estimate D2E/DX2 ! ! D14 D(4,1,17,19) 11.8216 estimate D2E/DX2 ! ! D15 D(1,2,5,6) 0.4522 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -179.2769 estimate D2E/DX2 ! ! D17 D(14,2,5,6) -178.8493 estimate D2E/DX2 ! ! D18 D(14,2,5,8) 1.4216 estimate D2E/DX2 ! ! D19 D(1,2,14,13) 30.9039 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -87.5814 estimate D2E/DX2 ! ! D21 D(1,2,14,16) 149.9827 estimate D2E/DX2 ! ! D22 D(5,2,14,13) -149.8101 estimate D2E/DX2 ! ! D23 D(5,2,14,15) 91.7047 estimate D2E/DX2 ! ! D24 D(5,2,14,16) -30.7312 estimate D2E/DX2 ! ! D25 D(1,4,7,6) 0.3193 estimate D2E/DX2 ! ! D26 D(1,4,7,10) 179.9493 estimate D2E/DX2 ! ! D27 D(3,4,7,6) -179.2667 estimate D2E/DX2 ! ! D28 D(3,4,7,10) 0.3633 estimate D2E/DX2 ! ! D29 D(2,5,6,7) -0.4486 estimate D2E/DX2 ! ! D30 D(2,5,6,9) 179.9933 estimate D2E/DX2 ! ! D31 D(8,5,6,7) 179.2813 estimate D2E/DX2 ! ! D32 D(8,5,6,9) -0.2768 estimate D2E/DX2 ! ! D33 D(5,6,7,4) 0.0612 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.5688 estimate D2E/DX2 ! ! D35 D(9,6,7,4) 179.6192 estimate D2E/DX2 ! ! D36 D(9,6,7,10) -0.0108 estimate D2E/DX2 ! ! D37 D(12,11,13,14) 74.7015 estimate D2E/DX2 ! ! D38 D(17,11,13,14) -37.4328 estimate D2E/DX2 ! ! D39 D(12,11,17,1) -57.5412 estimate D2E/DX2 ! ! D40 D(12,11,17,18) -178.5046 estimate D2E/DX2 ! ! D41 D(12,11,17,19) 65.6805 estimate D2E/DX2 ! ! D42 D(13,11,17,1) 59.2817 estimate D2E/DX2 ! ! D43 D(13,11,17,18) -61.6818 estimate D2E/DX2 ! ! D44 D(13,11,17,19) -177.4966 estimate D2E/DX2 ! ! D45 D(11,13,14,2) -3.1567 estimate D2E/DX2 ! ! D46 D(11,13,14,15) 118.9392 estimate D2E/DX2 ! ! D47 D(11,13,14,16) -126.5801 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535914 -0.459167 0.623540 2 6 0 -0.728474 0.800471 0.024904 3 1 0 -1.436980 -2.370482 1.087796 4 6 0 -1.586397 -1.391463 0.636293 5 6 0 -1.968865 1.109383 -0.554020 6 6 0 -3.010661 0.181278 -0.530764 7 6 0 -2.817977 -1.070651 0.064804 8 1 0 -2.120635 2.077982 -1.029308 9 1 0 -3.969990 0.428024 -0.981743 10 1 0 -3.628780 -1.797686 0.076787 11 16 0 2.085162 -0.290575 0.007470 12 8 0 1.807712 -0.979972 -1.247772 13 8 0 1.700955 1.335865 -0.043181 14 6 0 0.357345 1.836212 0.001592 15 1 0 0.329413 2.459535 0.921206 16 1 0 0.286949 2.494010 -0.890540 17 6 0 0.788384 -0.802141 1.202325 18 1 0 0.961494 -0.270553 2.156637 19 1 0 0.889467 -1.879043 1.423292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407882 0.000000 3 H 2.163464 3.418576 0.000000 4 C 1.404583 2.431955 1.088420 0.000000 5 C 2.429063 1.403264 3.884317 2.795954 0.000000 6 C 2.804810 2.429104 3.407006 2.421583 1.395442 7 C 2.427738 2.805123 2.154815 1.395102 2.420017 8 H 3.417656 2.163680 4.973766 3.885445 1.089549 9 H 3.893189 3.414598 4.304738 3.407358 2.156780 10 H 3.414146 3.894212 2.480770 2.156245 3.406506 11 S 2.697778 3.017819 4.230674 3.884291 4.325539 12 O 3.043950 3.349914 4.232779 3.903716 4.371411 13 O 2.944527 2.488656 4.986256 4.325123 3.712119 14 C 2.540373 1.500768 4.700608 3.820846 2.499648 15 H 3.058793 2.162169 5.145577 4.310648 3.046520 16 H 3.419181 2.176510 5.527117 4.575756 2.668171 17 C 1.485392 2.501108 2.724895 2.511429 3.786964 18 H 2.151323 2.923589 3.362261 3.171693 4.223611 19 H 2.165032 3.428267 2.401338 2.643294 4.583723 6 7 8 9 10 6 C 0.000000 7 C 1.399698 0.000000 8 H 2.153643 3.405475 0.000000 9 H 1.088383 2.160653 2.478858 0.000000 10 H 2.160437 1.089094 4.303342 2.488111 0.000000 11 S 5.145848 4.965136 4.936973 6.177361 5.909765 12 O 5.007926 4.809166 4.983043 5.952736 5.654959 13 O 4.875462 5.120911 4.015935 5.819338 6.183818 14 C 3.790208 4.305406 2.694734 4.655724 5.394447 15 H 4.295901 4.806423 3.154809 5.121828 5.874033 16 H 4.043810 4.822868 2.447202 4.732668 5.889593 17 C 4.289925 3.791028 4.662369 5.378251 4.665756 18 H 4.817083 4.393213 5.016511 5.887017 5.265788 19 H 4.824340 4.030401 5.543826 5.892459 4.715321 11 12 13 14 15 11 S 0.000000 12 O 1.458725 0.000000 13 O 1.671971 2.612573 0.000000 14 C 2.740184 3.405197 1.434447 0.000000 15 H 3.388314 4.326666 2.018367 1.111306 0.000000 16 H 3.434226 3.809053 2.014629 1.110654 1.812571 17 C 1.836031 2.659629 2.637260 2.930608 3.305785 18 H 2.425273 3.579017 2.822513 3.073707 3.062547 19 H 2.440793 2.964133 3.625561 4.013416 4.403295 16 17 18 19 16 H 0.000000 17 C 3.936513 0.000000 18 H 4.169305 1.106013 0.000000 19 H 4.984018 1.103976 1.769244 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 0.509673 -0.567375 -0.492191 2 6 0 0.635835 0.804669 -0.202861 3 1 0 1.511339 -2.484811 -0.518259 4 6 0 1.609101 -1.421619 -0.306780 5 6 0 1.859751 1.302817 0.269397 6 6 0 2.950240 0.449769 0.443763 7 6 0 2.823547 -0.914082 0.155644 8 1 0 1.960514 2.361496 0.506380 9 1 0 3.896414 0.843397 0.810354 10 1 0 3.672524 -1.581156 0.298386 11 16 0 -2.114431 -0.397449 0.110476 12 8 0 -1.795453 -0.763173 1.486113 13 8 0 -1.818783 1.214462 -0.220917 14 6 0 -0.504446 1.760025 -0.401251 15 1 0 -0.513692 2.154864 -1.440009 16 1 0 -0.466572 2.608706 0.314192 17 6 0 -0.796180 -1.102942 -0.955124 18 1 0 -1.001323 -0.815679 -2.003294 19 1 0 -0.839534 -2.205523 -0.920529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722038 0.7881210 0.6593474 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.963141681016 -1.072182815589 -0.930106590565 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.963141681016 -1.072182815589 -0.930106590565 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.963141681016 -1.072182815589 -0.930106590565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.963141681016 -1.072182815589 -0.930106590565 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.201554187763 1.520603513734 -0.383351120058 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.201554187763 1.520603513734 -0.383351120058 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.201554187763 1.520603513734 -0.383351120058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.201554187763 1.520603513734 -0.383351120058 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.856016744403 -4.695613099679 -0.979368319464 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 2.856016744403 -4.695613099679 -0.979368319464 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 3.040759464681 -2.686471033039 -0.579729754974 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 3.040759464681 -2.686471033039 -0.579729754974 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 3.040759464681 -2.686471033039 -0.579729754974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 3.040759464681 -2.686471033039 -0.579729754974 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 3.514420649628 2.461967248326 0.509085692372 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 3.514420649628 2.461967248326 0.509085692372 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 3.514420649628 2.461967248326 0.509085692372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 3.514420649628 2.461967248326 0.509085692372 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 5.575145106868 0.849941124937 0.838590441555 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 5.575145106868 0.849941124937 0.838590441555 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 5.575145106868 0.849941124937 0.838590441555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 5.575145106868 0.849941124937 0.838590441555 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 5.335729920239 -1.727364882911 0.294125375772 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 5.335729920239 -1.727364882911 0.294125375772 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 5.335729920239 -1.727364882911 0.294125375772 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 5.335729920239 -1.727364882911 0.294125375772 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.704834264045 4.462581639027 0.956920415422 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 3.704834264045 4.462581639027 0.956920415422 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 7.363155756502 1.593788538778 1.531347984005 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 7.363155756502 1.593788538778 1.531347984005 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 6.940063749494 -2.987952398854 0.563868477877 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 6.940063749494 -2.987952398854 0.563868477877 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 -3.995696351908 -0.751069647584 0.208769717315 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 -3.995696351908 -0.751069647584 0.208769717315 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 -3.995696351908 -0.751069647584 0.208769717315 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 -3.995696351908 -0.751069647584 0.208769717315 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 -3.995696351908 -0.751069647584 0.208769717315 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 -3.392913999226 -1.442187341699 2.808347455446 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 -3.392913999226 -1.442187341699 2.808347455446 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 -3.392913999226 -1.442187341699 2.808347455446 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 -3.392913999226 -1.442187341699 2.808347455446 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 -3.437002021121 2.295001442949 -0.417472361759 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 -3.437002021121 2.295001442949 -0.417472361759 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 -3.437002021121 2.295001442949 -0.417472361759 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 -3.437002021121 2.295001442949 -0.417472361759 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 -0.953265601529 3.325964718898 -0.758254540720 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 -0.953265601529 3.325964718898 -0.758254540720 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 -0.953265601529 3.325964718898 -0.758254540720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 -0.953265601529 3.325964718898 -0.758254540720 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 -0.970736916192 4.072102901556 -2.721222604820 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 -0.970736916192 4.072102901556 -2.721222604820 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -0.881694153285 4.929739420145 0.593737735192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 -0.881694153285 4.929739420145 0.593737735192 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 -1.504561222767 -2.084258113995 -1.804922094658 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 -1.504561222767 -2.084258113995 -1.804922094658 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 -1.504561222767 -2.084258113995 -1.804922094658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 -1.504561222767 -2.084258113995 -1.804922094658 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -1.892225866801 -1.541409015697 -3.785676248005 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 -1.892225866801 -1.541409015697 -3.785676248005 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -1.586488900269 -4.167834996100 -1.739548119076 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 -1.586488900269 -4.167834996100 -1.739548119076 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 710.6960893053 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= 4.19D-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) = -858.242231092 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0066 ********************************************************************** 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 -- -89.02088 -19.18033 -19.12460 -10.25794 -10.22379 Alpha occ. eigenvalues -- -10.21463 -10.21143 -10.20264 -10.20200 -10.20045 Alpha occ. eigenvalues -- -10.19991 -8.06244 -6.02818 -6.02518 -6.01915 Alpha occ. eigenvalues -- -1.07654 -1.01090 -0.87211 -0.80230 -0.78196 Alpha occ. eigenvalues -- -0.74122 -0.68494 -0.64344 -0.61581 -0.55857 Alpha occ. eigenvalues -- -0.52992 -0.50475 -0.49221 -0.47136 -0.46371 Alpha occ. eigenvalues -- -0.44933 -0.43298 -0.42669 -0.42002 -0.39341 Alpha occ. eigenvalues -- -0.38294 -0.36546 -0.35591 -0.33734 -0.30663 Alpha occ. eigenvalues -- -0.29346 -0.25981 -0.25126 -0.23700 Alpha virt. eigenvalues -- -0.01812 -0.01519 0.01712 0.06916 0.08286 Alpha virt. eigenvalues -- 0.09149 0.09650 0.11033 0.12431 0.13544 Alpha virt. eigenvalues -- 0.14826 0.15902 0.17231 0.18262 0.21375 Alpha virt. eigenvalues -- 0.23326 0.25398 0.30233 0.31118 0.31687 Alpha virt. eigenvalues -- 0.33022 0.34839 0.37241 0.41563 0.42825 Alpha virt. eigenvalues -- 0.46906 0.49306 0.50128 0.51363 0.51914 Alpha virt. eigenvalues -- 0.55097 0.55621 0.56942 0.57870 0.59620 Alpha virt. eigenvalues -- 0.60460 0.60939 0.61655 0.63110 0.65488 Alpha virt. eigenvalues -- 0.67027 0.69812 0.71344 0.72529 0.76793 Alpha virt. eigenvalues -- 0.76926 0.80512 0.80963 0.81734 0.83108 Alpha virt. eigenvalues -- 0.83636 0.84726 0.86143 0.87710 0.88045 Alpha virt. eigenvalues -- 0.90436 0.91990 0.93485 0.95131 0.96380 Alpha virt. eigenvalues -- 1.01037 1.01982 1.03465 1.06174 1.09421 Alpha virt. eigenvalues -- 1.10405 1.11397 1.16014 1.16834 1.18120 Alpha virt. eigenvalues -- 1.19830 1.23625 1.25040 1.27072 1.31498 Alpha virt. eigenvalues -- 1.38153 1.39706 1.42645 1.43863 1.44912 Alpha virt. eigenvalues -- 1.46594 1.49160 1.53071 1.60397 1.68657 Alpha virt. eigenvalues -- 1.73580 1.76240 1.77825 1.78638 1.81353 Alpha virt. eigenvalues -- 1.82902 1.85743 1.88206 1.88656 1.89624 Alpha virt. eigenvalues -- 1.91298 1.92272 1.94114 1.99232 2.03425 Alpha virt. eigenvalues -- 2.06046 2.07374 2.09410 2.09793 2.14616 Alpha virt. eigenvalues -- 2.15580 2.20328 2.21710 2.24265 2.26827 Alpha virt. eigenvalues -- 2.27269 2.28998 2.30512 2.33224 2.33689 Alpha virt. eigenvalues -- 2.39384 2.46600 2.54863 2.60352 2.63670 Alpha virt. eigenvalues -- 2.65664 2.72169 2.72551 2.76538 2.79315 Alpha virt. eigenvalues -- 2.82074 2.86228 2.94424 3.10272 3.39502 Alpha virt. eigenvalues -- 3.76809 3.96293 4.06187 4.09043 4.10886 Alpha virt. eigenvalues -- 4.17966 4.24534 4.26610 4.37917 4.42406 Alpha virt. eigenvalues -- 4.72336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02088 -19.18033 -19.12460 -10.25794 -10.22379 1 1 C 1S 0.00000 -0.00001 -0.00001 0.00002 0.01580 2 2S 0.00003 -0.00006 -0.00005 0.00003 0.00066 3 2PX 0.00004 0.00003 0.00000 0.00002 0.00019 4 2PY -0.00002 0.00000 -0.00003 -0.00008 0.00015 5 2PZ 0.00000 -0.00001 0.00004 0.00002 0.00013 6 3S -0.00026 -0.00046 -0.00029 -0.00116 0.00405 7 3PX 0.00025 -0.00041 -0.00003 0.00110 -0.00311 8 3PY 0.00066 -0.00065 0.00045 0.00115 -0.00202 9 3PZ 0.00013 -0.00017 -0.00001 0.00045 -0.00134 10 4XX -0.00004 0.00001 0.00000 0.00000 -0.00041 11 4YY 0.00000 -0.00006 0.00000 0.00011 -0.00031 12 4ZZ -0.00001 -0.00002 0.00002 -0.00001 -0.00026 13 4XY 0.00001 -0.00001 0.00001 0.00007 -0.00014 14 4XZ -0.00001 -0.00002 -0.00004 0.00002 -0.00008 15 4YZ 0.00002 0.00000 0.00001 0.00003 -0.00007 16 2 C 1S 0.00000 -0.00002 -0.00002 0.00270 0.00040 17 2S 0.00005 -0.00003 -0.00009 -0.00010 0.00004 18 2PX 0.00002 0.00003 0.00004 0.00019 0.00001 19 2PY 0.00000 0.00005 0.00001 -0.00020 0.00004 20 2PZ 0.00000 -0.00003 -0.00002 0.00002 0.00008 21 3S -0.00037 0.00079 0.00019 0.00467 -0.00106 22 3PX -0.00042 -0.00032 -0.00043 -0.00334 0.00032 23 3PY 0.00049 -0.00099 0.00012 0.00289 -0.00155 24 3PZ -0.00005 -0.00003 0.00013 -0.00047 -0.00039 25 4XX -0.00002 -0.00009 -0.00002 -0.00026 0.00002 26 4YY -0.00002 -0.00003 -0.00003 -0.00029 0.00014 27 4ZZ 0.00000 -0.00004 -0.00004 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2PX 0.68885 170 2PY 0.71940 171 2PZ 0.70029 172 3S 0.69812 173 3PX 0.33421 174 3PY 0.39720 175 3PZ 0.35481 176 4XX -0.00223 177 4YY 0.00977 178 4ZZ 0.00628 179 4XY 0.00548 180 4XZ 0.00808 181 4YZ 0.00357 182 18 H 1S 0.51746 183 2S 0.29313 184 19 H 1S 0.51861 185 2S 0.28645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783088 0.536831 -0.039131 0.537508 -0.025557 -0.038184 2 C 0.536831 4.826992 0.005107 -0.013689 0.480840 -0.019813 3 H -0.039131 0.005107 0.594489 0.352537 0.000697 0.004313 4 C 0.537508 -0.013689 0.352537 4.953731 -0.058933 -0.027744 5 C -0.025557 0.480840 0.000697 -0.058933 5.012179 0.521081 6 C -0.038184 -0.019813 0.004313 -0.027744 0.521081 4.860782 7 C -0.022752 -0.042456 -0.042588 0.526386 -0.026365 0.544651 8 H 0.004421 -0.047659 0.000018 0.000666 0.357361 -0.041324 9 H 0.000969 0.003531 -0.000182 0.004327 -0.038801 0.357650 10 H 0.003794 0.001104 -0.005060 -0.038495 0.004238 -0.041190 11 S 0.002951 -0.009761 0.000272 0.001766 -0.000809 0.000033 12 O 0.006556 -0.002901 -0.000016 0.000346 -0.000476 0.000011 13 O -0.026981 -0.005393 -0.000001 -0.000075 0.002932 -0.000075 14 C -0.050297 0.330896 -0.000156 0.008217 -0.058253 0.005646 15 H -0.004009 -0.037370 0.000003 -0.000051 -0.000458 -0.000301 16 H 0.002134 -0.033908 0.000002 -0.000205 -0.000804 0.000221 17 C 0.246149 -0.063662 -0.010255 -0.066395 0.012862 -0.000105 18 H -0.026898 -0.004960 0.000107 -0.000985 -0.000213 0.000040 19 H -0.032290 0.003934 0.006464 -0.004349 -0.000056 -0.000002 7 8 9 10 11 12 1 C -0.022752 0.004421 0.000969 0.003794 0.002951 0.006556 2 C -0.042456 -0.047659 0.003531 0.001104 -0.009761 -0.002901 3 H -0.042588 0.000018 -0.000182 -0.005060 0.000272 -0.000016 4 C 0.526386 0.000666 0.004327 -0.038495 0.001766 0.000346 5 C -0.026365 0.357361 -0.038801 0.004238 -0.000809 -0.000476 6 C 0.544651 -0.041324 0.357650 -0.041190 0.000033 0.000011 7 C 4.861674 0.004493 -0.040966 0.355789 -0.000391 -0.000011 8 H 0.004493 0.595220 -0.005141 -0.000185 0.000020 -0.000003 9 H -0.040966 -0.005141 0.587675 -0.005225 0.000000 0.000000 10 H 0.355789 -0.000185 -0.005225 0.589763 0.000003 0.000000 11 S -0.000391 0.000020 0.000000 0.000003 14.779382 0.341629 12 O -0.000011 -0.000003 0.000000 0.000000 0.341629 8.283781 13 O 0.000011 0.000053 0.000000 0.000000 -0.004261 -0.032444 14 C 0.000084 -0.007187 -0.000165 0.000010 0.004657 0.001655 15 H 0.000027 0.000441 0.000004 0.000000 -0.000029 -0.000110 16 H 0.000034 0.005565 -0.000009 0.000000 -0.001386 0.000063 17 C 0.008112 -0.000160 0.000009 -0.000225 0.009567 -0.051038 18 H -0.000169 0.000000 0.000000 0.000002 -0.007093 0.001816 19 H 0.000162 0.000003 0.000000 -0.000011 -0.022483 0.000238 13 14 15 16 17 18 1 C -0.026981 -0.050297 -0.004009 0.002134 0.246149 -0.026898 2 C -0.005393 0.330896 -0.037370 -0.033908 -0.063662 -0.004960 3 H -0.000001 -0.000156 0.000003 0.000002 -0.010255 0.000107 4 C -0.000075 0.008217 -0.000051 -0.000205 -0.066395 -0.000985 5 C 0.002932 -0.058253 -0.000458 -0.000804 0.012862 -0.000213 6 C -0.000075 0.005646 -0.000301 0.000221 -0.000105 0.000040 7 C 0.000011 0.000084 0.000027 0.000034 0.008112 -0.000169 8 H 0.000053 -0.007187 0.000441 0.005565 -0.000160 0.000000 9 H 0.000000 -0.000165 0.000004 -0.000009 0.000009 0.000000 10 H 0.000000 0.000010 0.000000 0.000000 -0.000225 0.000002 11 S -0.004261 0.004657 -0.000029 -0.001386 0.009567 -0.007093 12 O -0.032444 0.001655 -0.000110 0.000063 -0.051038 0.001816 13 O 8.520355 0.166812 -0.043233 -0.034703 0.020383 -0.000571 14 C 0.166812 4.983192 0.367050 0.367477 -0.036923 0.001788 15 H -0.043233 0.367050 0.592565 -0.041455 -0.000364 0.001533 16 H -0.034703 0.367477 -0.041455 0.564953 0.000971 -0.000072 17 C 0.020383 -0.036923 -0.000364 0.000971 5.852589 0.316739 18 H -0.000571 0.001788 0.001533 -0.000072 0.316739 0.557595 19 H 0.001957 0.000010 -0.000049 0.000020 0.355940 -0.028074 19 1 C -0.032290 2 C 0.003934 3 H 0.006464 4 C -0.004349 5 C -0.000056 6 C -0.000002 7 C 0.000162 8 H 0.000003 9 H 0.000000 10 H -0.000011 11 S -0.022483 12 O 0.000238 13 O 0.001957 14 C 0.000010 15 H -0.000049 16 H 0.000020 17 C 0.355940 18 H -0.028074 19 H 0.523650 Mulliken charges: 1 1 C 0.141698 2 C 0.092337 3 H 0.133380 4 C -0.174563 5 C -0.181466 6 C -0.125693 7 C -0.125725 8 H 0.133397 9 H 0.136324 10 H 0.135689 11 S 0.905933 12 O -0.549097 13 O -0.564768 14 C -0.084513 15 H 0.165807 16 H 0.171103 17 C -0.594194 18 H 0.189413 19 H 0.194936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141698 2 C 0.092337 4 C -0.041183 5 C -0.048069 6 C 0.010631 7 C 0.009965 11 S 0.905933 12 O -0.549097 13 O -0.564768 14 C 0.252397 17 C -0.209845 Electronic spatial extent (au): = 1777.5370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5896 Y= 0.1765 Z= -2.9213 Tot= 3.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4434 YY= -62.7148 ZZ= -74.0460 XY= 1.0285 XZ= 6.1495 YZ= 3.8337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3753 YY= 6.3532 ZZ= -4.9779 XY= 1.0285 XZ= 6.1495 YZ= 3.8337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1510 YYY= 1.0610 ZZZ= -6.1857 XYY= 1.3113 XXY= -5.2966 XXZ= 4.2826 XZZ= -5.6321 YZZ= 4.9070 YYZ= -1.6258 XYZ= -3.0742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1446.1893 YYYY= -539.1674 ZZZZ= -240.2933 XXXY= -0.7897 XXXZ= 26.9050 YYYX= 1.2401 YYYZ= 6.2983 ZZZX= 7.1681 ZZZY= -1.4509 XXYY= -338.3828 XXZZ= -311.5923 YYZZ= -138.0725 XXYZ= 12.3116 YYXZ= 4.1590 ZZXY= -4.3077 N-N= 7.106960893053D+02 E-N=-3.438152822653D+03 KE= 8.526509067478D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.020882 120.980452 2 O -19.180326 29.025835 3 O -19.124602 29.028306 4 O -10.257935 15.887020 5 O -10.223791 15.882511 6 O -10.214627 15.880900 7 O -10.211435 15.881663 8 O -10.202643 15.879597 9 O -10.201999 15.879183 10 O -10.200455 15.877074 11 O -10.199909 15.887286 12 O -8.062439 18.514414 13 O -6.028183 17.503873 14 O -6.025184 17.509377 15 O -6.019154 17.526251 16 O -1.076538 2.558630 17 O -1.010896 2.780622 18 O -0.872105 1.515041 19 O -0.802303 1.632692 20 O -0.781958 1.660876 21 O -0.741217 1.824368 22 O -0.684938 1.647008 23 O -0.643442 1.999538 24 O -0.615807 1.417200 25 O -0.558570 1.833155 26 O -0.529922 1.340256 27 O -0.504747 1.450885 28 O -0.492208 1.261513 29 O -0.471356 1.418328 30 O -0.463711 1.403672 31 O -0.449331 1.549628 32 O -0.432979 1.679114 33 O -0.426685 1.589668 34 O -0.420016 1.387508 35 O -0.393407 1.804644 36 O -0.382944 1.784000 37 O -0.365458 1.093288 38 O -0.355912 1.459761 39 O -0.337340 2.023710 40 O -0.306633 2.073384 41 O -0.293461 2.181539 42 O -0.259812 1.344407 43 O -0.251263 1.338097 44 O -0.236996 2.129182 45 V -0.018118 1.454858 46 V -0.015194 1.434615 47 V 0.017125 2.571500 48 V 0.069155 1.914154 49 V 0.082856 1.457636 50 V 0.091493 1.559293 51 V 0.096498 1.308026 52 V 0.110326 1.299641 53 V 0.124311 1.387957 54 V 0.135441 1.104430 55 V 0.148264 1.523517 56 V 0.159023 1.176203 57 V 0.172306 1.585885 58 V 0.182620 1.296545 59 V 0.213753 1.720676 60 V 0.233262 1.760837 61 V 0.253978 2.060499 62 V 0.302326 1.615784 63 V 0.311177 1.946680 64 V 0.316874 1.575816 65 V 0.330220 1.761665 66 V 0.348391 1.874165 67 V 0.372409 2.330349 68 V 0.415632 2.476978 69 V 0.428255 2.353308 70 V 0.469064 2.129926 71 V 0.493056 2.208788 72 V 0.501276 2.154504 73 V 0.513633 1.968154 74 V 0.519142 1.998694 75 V 0.550969 2.247891 76 V 0.556213 1.915707 77 V 0.569424 2.075139 78 V 0.578702 2.414020 79 V 0.596203 2.047813 80 V 0.604603 2.154383 81 V 0.609395 2.218010 82 V 0.616554 2.366856 83 V 0.631104 2.205286 84 V 0.654877 2.443259 85 V 0.670266 2.251181 86 V 0.698121 2.349420 87 V 0.713438 2.594347 88 V 0.725289 2.403416 89 V 0.767927 2.358536 90 V 0.769261 2.414941 91 V 0.805116 2.593787 92 V 0.809628 2.827481 93 V 0.817343 2.583338 94 V 0.831079 2.763966 95 V 0.836361 2.569635 96 V 0.847261 2.547005 97 V 0.861426 2.463569 98 V 0.877102 2.691212 99 V 0.880445 2.637756 100 V 0.904365 2.529330 101 V 0.919905 2.619479 102 V 0.934850 2.701244 103 V 0.951308 2.639505 104 V 0.963805 2.623363 105 V 1.010368 2.573033 106 V 1.019820 2.763280 107 V 1.034654 2.709548 108 V 1.061744 2.805790 109 V 1.094213 2.697969 110 V 1.104052 2.804505 111 V 1.113969 2.613754 112 V 1.160136 2.667421 113 V 1.168344 2.777315 114 V 1.181204 3.186840 115 V 1.198300 2.968336 116 V 1.236255 2.730713 117 V 1.250396 2.535158 118 V 1.270724 2.638546 119 V 1.314983 3.028220 120 V 1.381528 2.562978 121 V 1.397059 2.664844 122 V 1.426449 2.590411 123 V 1.438634 2.621616 124 V 1.449124 2.754046 125 V 1.465943 2.664640 126 V 1.491604 2.683371 127 V 1.530711 2.900510 128 V 1.603967 2.939886 129 V 1.686568 3.017078 130 V 1.735802 3.027406 131 V 1.762404 3.064941 132 V 1.778254 3.056692 133 V 1.786380 3.102683 134 V 1.813531 2.965247 135 V 1.829021 2.969304 136 V 1.857434 3.041650 137 V 1.882065 3.139273 138 V 1.886559 3.348051 139 V 1.896237 3.205993 140 V 1.912984 3.368471 141 V 1.922721 3.184273 142 V 1.941138 3.220871 143 V 1.992324 3.563101 144 V 2.034253 3.489040 145 V 2.060463 3.608048 146 V 2.073737 3.377486 147 V 2.094100 3.636746 148 V 2.097931 3.490347 149 V 2.146159 3.541904 150 V 2.155804 3.535242 151 V 2.203284 3.465756 152 V 2.217095 3.711104 153 V 2.242646 3.603752 154 V 2.268275 3.872489 155 V 2.272685 3.625819 156 V 2.289982 3.768643 157 V 2.305117 3.661590 158 V 2.332245 3.699199 159 V 2.336889 3.628833 160 V 2.393839 4.025363 161 V 2.466001 3.903331 162 V 2.548627 4.238346 163 V 2.603522 4.187208 164 V 2.636697 4.022749 165 V 2.656641 4.377629 166 V 2.721688 4.464520 167 V 2.725509 4.445244 168 V 2.765379 4.563383 169 V 2.793153 4.597502 170 V 2.820740 4.989924 171 V 2.862279 4.609951 172 V 2.944243 4.635271 173 V 3.102715 4.987316 174 V 3.395018 5.271554 175 V 3.768094 10.335549 176 V 3.962931 12.325971 177 V 4.061872 10.523500 178 V 4.090434 10.381311 179 V 4.108855 10.208623 180 V 4.179661 10.825969 181 V 4.245337 10.388564 182 V 4.266100 10.264212 183 V 4.379170 10.237593 184 V 4.424061 10.281996 185 V 4.723359 10.463603 Total kinetic energy from orbitals= 8.526509067478D+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 -0.014369178 -0.002309440 -0.000790418 2 6 -0.008762120 -0.001113852 -0.003913211 3 1 0.000994962 0.001132867 -0.000464504 4 6 -0.001133249 0.005305730 -0.004468284 5 6 -0.000220754 -0.004088782 0.001197944 6 6 0.000300321 -0.000719347 0.001186696 7 6 -0.001220175 0.000452224 0.000134433 8 1 0.001197527 -0.001215755 0.000602900 9 1 0.001289815 -0.000162197 0.000462354 10 1 0.001342684 0.001068749 0.000047600 11 16 0.033773493 0.007898947 0.026360668 12 8 -0.012755363 -0.013985187 -0.027721416 13 8 0.005855246 -0.006354511 0.004750464 14 6 0.001514222 0.011976263 -0.001865469 15 1 -0.002830539 -0.001927866 -0.007567749 16 1 -0.006431738 -0.003751166 0.009980269 17 6 -0.004796299 0.001730711 0.013964581 18 1 0.004406318 0.000392116 -0.005905880 19 1 0.001844827 0.005670497 -0.005990979 ------------------------------------------------------------------- Cartesian Forces: Max 0.033773493 RMS 0.008614330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032890127 RMS 0.005189897 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21049 0.21782 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-9.76898956D-03 EMin= 1.07638844D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03118022 RMS(Int)= 0.00136560 Iteration 2 RMS(Cart)= 0.00126948 RMS(Int)= 0.00074442 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00074442 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66051 -0.00542 0.00000 -0.01555 -0.01574 2.64478 R2 2.65428 -0.00358 0.00000 -0.00827 -0.00828 2.64599 R3 2.80698 0.01284 0.00000 0.03600 0.03617 2.84316 R4 2.65178 -0.00310 0.00000 -0.00722 -0.00724 2.64454 R5 2.83604 0.00366 0.00000 0.00805 0.00774 2.84378 R6 2.05682 -0.00108 0.00000 -0.00299 -0.00299 2.05383 R7 2.63636 -0.00182 0.00000 -0.00335 -0.00332 2.63304 R8 2.63700 -0.00232 0.00000 -0.00445 -0.00444 2.63256 R9 2.05895 -0.00151 0.00000 -0.00421 -0.00421 2.05473 R10 2.64505 -0.00373 0.00000 -0.00705 -0.00701 2.63804 R11 2.05675 -0.00137 0.00000 -0.00379 -0.00379 2.05295 R12 2.05809 -0.00171 0.00000 -0.00477 -0.00477 2.05332 R13 2.75659 0.03289 0.00000 0.03532 0.03532 2.79191 R14 3.15957 0.00291 0.00000 0.01112 0.01121 3.17078 R15 3.46960 0.00784 0.00000 0.03167 0.03198 3.50157 R16 2.71071 0.01561 0.00000 0.03955 0.03935 2.75006 R17 2.10006 -0.00727 0.00000 -0.02175 -0.02175 2.07832 R18 2.09883 -0.00983 0.00000 -0.02934 -0.02934 2.06949 R19 2.09006 -0.00422 0.00000 -0.01240 -0.01240 2.07766 R20 2.08621 -0.00656 0.00000 -0.01917 -0.01917 2.06704 A1 2.08913 -0.00172 0.00000 -0.00677 -0.00687 2.08226 A2 2.08772 -0.00253 0.00000 -0.01674 -0.01677 2.07094 A3 2.10597 0.00425 0.00000 0.02316 0.02321 2.12917 A4 2.08665 0.00041 0.00000 0.00282 0.00294 2.08959 A5 2.12365 -0.00417 0.00000 -0.02530 -0.02584 2.09781 A6 2.07282 0.00375 0.00000 0.02231 0.02263 2.09544 A7 2.09224 -0.00242 0.00000 -0.01134 -0.01132 2.08092 A8 2.09888 0.00256 0.00000 0.00927 0.00920 2.10808 A9 2.09204 -0.00014 0.00000 0.00213 0.00215 2.09419 A10 2.10207 0.00135 0.00000 0.00391 0.00381 2.10587 A11 2.09301 -0.00165 0.00000 -0.00769 -0.00764 2.08536 A12 2.08810 0.00030 0.00000 0.00380 0.00385 2.09195 A13 2.09347 -0.00116 0.00000 -0.00412 -0.00416 2.08932 A14 2.09481 0.00039 0.00000 0.00089 0.00089 2.09570 A15 2.09488 0.00078 0.00000 0.00318 0.00318 2.09806 A16 2.09613 -0.00144 0.00000 -0.00525 -0.00527 2.09086 A17 2.09347 0.00060 0.00000 0.00188 0.00189 2.09536 A18 2.09356 0.00084 0.00000 0.00333 0.00333 2.09690 A19 1.97138 -0.00035 0.00000 -0.03660 -0.04085 1.93054 A20 1.86919 -0.00519 0.00000 -0.04864 -0.05149 1.81770 A21 1.69960 -0.01150 0.00000 -0.06606 -0.06652 1.63308 A22 2.15748 0.00564 0.00000 0.02535 0.02577 2.18326 A23 2.02356 0.00317 0.00000 0.01326 0.01315 2.03671 A24 1.93484 -0.00190 0.00000 -0.01632 -0.01713 1.91771 A25 1.95558 -0.00536 0.00000 -0.03463 -0.03514 1.92044 A26 1.81833 0.00083 0.00000 0.02051 0.02048 1.83882 A27 1.81407 0.00527 0.00000 0.05293 0.05319 1.86726 A28 1.90806 -0.00144 0.00000 -0.03147 -0.03291 1.87515 A29 1.88787 0.01137 0.00000 0.04374 0.04377 1.93163 A30 1.94418 0.00103 0.00000 0.03587 0.03624 1.98042 A31 1.96585 -0.00261 0.00000 -0.01320 -0.01276 1.95309 A32 1.89342 -0.00592 0.00000 -0.03985 -0.04074 1.85268 A33 1.91493 -0.00803 0.00000 -0.05301 -0.05339 1.86153 A34 1.85648 0.00349 0.00000 0.02255 0.02127 1.87776 D1 -0.00125 -0.00028 0.00000 0.01246 0.01224 0.01099 D2 3.12779 -0.00130 0.00000 -0.00316 -0.00333 3.12446 D3 3.11123 -0.00045 0.00000 -0.00094 -0.00102 3.11020 D4 -0.04292 -0.00146 0.00000 -0.01655 -0.01659 -0.05952 D5 3.12891 -0.00016 0.00000 -0.01322 -0.01324 3.11567 D6 -0.00546 -0.00013 0.00000 -0.02229 -0.02216 -0.02762 D7 0.01675 0.00012 0.00000 0.00100 0.00118 0.01793 D8 -3.11762 0.00015 0.00000 -0.00807 -0.00774 -3.12536 D9 -0.78641 -0.00281 0.00000 -0.02365 -0.02443 -0.81084 D10 1.29296 -0.00229 0.00000 -0.02362 -0.02325 1.26972 D11 -2.90586 0.00111 0.00000 0.02134 0.02134 -2.88452 D12 2.32578 -0.00308 0.00000 -0.03769 -0.03860 2.28718 D13 -1.87803 -0.00256 0.00000 -0.03766 -0.03742 -1.91545 D14 0.20633 0.00085 0.00000 0.00729 0.00717 0.21350 D15 0.00789 0.00048 0.00000 0.00450 0.00455 0.01244 D16 -3.12897 -0.00001 0.00000 -0.00098 -0.00102 -3.13000 D17 -3.12151 0.00152 0.00000 0.02000 0.02045 -3.10106 D18 0.02481 0.00104 0.00000 0.01452 0.01487 0.03968 D19 0.53938 -0.00060 0.00000 0.00954 0.00940 0.54877 D20 -1.52858 -0.00246 0.00000 -0.01423 -0.01356 -1.54214 D21 2.61769 0.00456 0.00000 0.06273 0.06213 2.67982 D22 -2.61468 -0.00163 0.00000 -0.00609 -0.00636 -2.62104 D23 1.60055 -0.00349 0.00000 -0.02986 -0.02932 1.57123 D24 -0.53636 0.00353 0.00000 0.04710 0.04637 -0.49000 D25 0.00557 0.00036 0.00000 0.01511 0.01512 0.02069 D26 3.14071 0.00009 0.00000 0.00887 0.00885 -3.13363 D27 -3.12879 0.00039 0.00000 0.00609 0.00618 -3.12261 D28 0.00634 0.00012 0.00000 -0.00015 -0.00009 0.00626 D29 -0.00783 -0.00025 0.00000 -0.01175 -0.01168 -0.01951 D30 3.14148 -0.00023 0.00000 -0.00376 -0.00378 3.13769 D31 3.12905 0.00023 0.00000 -0.00631 -0.00611 3.12293 D32 -0.00483 0.00025 0.00000 0.00167 0.00178 -0.00305 D33 0.00107 -0.00017 0.00000 0.00196 0.00190 0.00297 D34 -3.13407 0.00011 0.00000 0.00820 0.00818 -3.12589 D35 3.13495 -0.00019 0.00000 -0.00604 -0.00601 3.12893 D36 -0.00019 0.00009 0.00000 0.00020 0.00026 0.00007 D37 1.30379 -0.00765 0.00000 -0.11118 -0.10914 1.19464 D38 -0.65332 0.00418 0.00000 -0.01112 -0.01192 -0.66525 D39 -1.00428 0.00512 0.00000 0.10306 0.10187 -0.90241 D40 -3.11549 0.00067 0.00000 0.05742 0.05698 -3.05851 D41 1.14634 0.00419 0.00000 0.08168 0.07959 1.22593 D42 1.03466 -0.00153 0.00000 0.02149 0.02294 1.05760 D43 -1.07655 -0.00599 0.00000 -0.02415 -0.02195 -1.09850 D44 -3.09790 -0.00247 0.00000 0.00011 0.00066 -3.09724 D45 -0.05509 -0.00005 0.00000 0.01323 0.01406 -0.04104 D46 2.07588 0.00008 0.00000 0.01562 0.01571 2.09159 D47 -2.20924 0.00088 0.00000 0.00957 0.00962 -2.19962 Item Value Threshold Converged? Maximum Force 0.032890 0.000450 NO RMS Force 0.005190 0.000300 NO Maximum Displacement 0.121387 0.001800 NO RMS Displacement 0.031507 0.001200 NO Predicted change in Energy=-5.159329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548940 -0.453060 0.621556 2 6 0 -0.739800 0.793134 0.013834 3 1 0 -1.439685 -2.357751 1.076123 4 6 0 -1.597126 -1.381418 0.625340 5 6 0 -1.975025 1.099352 -0.568278 6 6 0 -3.022473 0.181458 -0.536200 7 6 0 -2.831678 -1.065376 0.061950 8 1 0 -2.115532 2.064510 -1.048892 9 1 0 -3.978590 0.430478 -0.987907 10 1 0 -3.639244 -1.792157 0.078010 11 16 0 2.149397 -0.320924 0.015674 12 8 0 1.754129 -0.979301 -1.246490 13 8 0 1.727918 1.303007 -0.008010 14 6 0 0.365634 1.814222 0.017449 15 1 0 0.302666 2.430259 0.926342 16 1 0 0.259538 2.485017 -0.841671 17 6 0 0.801086 -0.772709 1.203690 18 1 0 1.017291 -0.227260 2.133490 19 1 0 0.912641 -1.840455 1.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399555 0.000000 3 H 2.151257 3.397995 0.000000 4 C 1.400199 2.416118 1.086839 0.000000 5 C 2.420622 1.399430 3.865515 2.778804 0.000000 6 C 2.803815 2.426372 3.398880 2.413166 1.393092 7 C 2.428782 2.798630 2.153235 1.393344 2.411865 8 H 3.403347 2.153700 4.952661 3.866034 1.087319 9 H 3.890182 3.409511 4.298893 3.399545 2.153545 10 H 3.411540 3.885180 2.480764 2.153723 3.398255 11 S 2.768677 3.096545 4.260836 3.941164 4.401028 12 O 3.011752 3.309022 4.182714 3.859580 4.322888 13 O 2.943502 2.519937 4.960866 4.320091 3.750622 14 C 2.518324 1.504865 4.667475 3.799220 2.516505 15 H 3.021863 2.144664 5.097378 4.269508 3.032009 16 H 3.380379 2.143136 5.478840 4.533061 2.643498 17 C 1.504535 2.498390 2.747669 2.540952 3.788308 18 H 2.188608 2.936242 3.419611 3.231373 4.244220 19 H 2.165167 3.409526 2.432020 2.670306 4.572499 6 7 8 9 10 6 C 0.000000 7 C 1.395988 0.000000 8 H 2.152041 3.397503 0.000000 9 H 1.086375 2.157589 2.478864 0.000000 10 H 2.157039 1.086569 4.297149 2.488260 0.000000 11 S 5.225437 5.036611 5.001322 6.254919 5.973004 12 O 4.966669 4.769596 4.927282 5.909180 5.612799 13 O 4.909488 5.138487 4.054064 5.855403 6.196279 14 C 3.801541 4.303123 2.712178 4.668809 5.389684 15 H 4.272316 4.773966 3.143724 5.098297 5.838418 16 H 4.021354 4.793478 2.420893 4.712138 5.860079 17 C 4.307813 3.819188 4.650871 5.394076 4.692863 18 H 4.859422 4.450649 5.019397 5.927442 5.325150 19 H 4.834648 4.055469 5.520959 5.903143 4.743944 11 12 13 14 15 11 S 0.000000 12 O 1.477415 0.000000 13 O 1.677902 2.596815 0.000000 14 C 2.782205 3.365892 1.455269 0.000000 15 H 3.436385 4.295701 2.043295 1.099797 0.000000 16 H 3.489973 3.794625 2.061135 1.095129 1.769386 17 C 1.852952 2.637110 2.576010 2.879062 3.253360 18 H 2.403244 3.540164 2.726303 3.011634 3.005047 19 H 2.406638 2.919622 3.544878 3.950227 4.341451 16 17 18 19 16 H 0.000000 17 C 3.884527 0.000000 18 H 4.096611 1.099449 0.000000 19 H 4.921499 1.093830 1.769750 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 0.519877 -0.554274 -0.497891 2 6 0 0.659763 0.803542 -0.188825 3 1 0 1.492842 -2.472586 -0.534279 4 6 0 1.610035 -1.414155 -0.317005 5 6 0 1.886268 1.285103 0.282545 6 6 0 2.974862 0.429024 0.433536 7 6 0 2.835186 -0.927263 0.133938 8 1 0 1.987424 2.338630 0.531762 9 1 0 3.923685 0.813701 0.796810 10 1 0 3.675469 -1.603933 0.263074 11 16 0 -2.174239 -0.404787 0.122562 12 8 0 -1.733664 -0.745440 1.490993 13 8 0 -1.828582 1.199466 -0.227080 14 6 0 -0.491982 1.749592 -0.396405 15 1 0 -0.468651 2.147918 -1.421269 16 1 0 -0.406961 2.600073 0.288257 17 6 0 -0.820671 -1.053816 -0.963737 18 1 0 -1.073153 -0.740824 -1.987004 19 1 0 -0.884887 -2.145126 -0.926578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0009651 0.7752163 0.6540343 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 708.7643656294 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= 4.07D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002902 -0.002880 0.002433 Ang= -0.55 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) = -858.245674931 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.001380693 -0.002153480 0.000744391 2 6 -0.001253086 0.000532447 -0.001195144 3 1 0.000086318 -0.000377605 0.000031832 4 6 0.001697052 -0.000564040 0.000119835 5 6 0.000931478 0.000278717 0.000119742 6 6 0.000152554 -0.000142538 0.000187164 7 6 -0.000083948 -0.000053763 0.000154564 8 1 0.000135933 0.000223133 -0.000371771 9 1 0.000063607 0.000238914 -0.000002755 10 1 0.000293595 -0.000105409 0.000219997 11 16 -0.012281431 0.006601542 0.002758420 12 8 0.003235203 -0.007014589 -0.010785932 13 8 0.003738813 0.007875887 0.001862896 14 6 0.000909652 -0.000899050 -0.000259592 15 1 0.001454838 -0.000652108 -0.000095859 16 1 0.001547266 -0.000446283 -0.000275555 17 6 -0.001033959 -0.003260092 0.008544731 18 1 -0.000351705 0.000723222 -0.001426101 19 1 -0.000622871 -0.000804906 -0.000330864 ------------------------------------------------------------------- Cartesian Forces: Max 0.012281431 RMS 0.003157271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011474823 RMS 0.002305181 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-03 DEPred=-5.16D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5724D-01 Trust test= 6.67D-01 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01094 0.01161 0.01510 0.01597 0.01664 Eigenvalues --- 0.02075 0.02085 0.02096 0.02118 0.02120 Eigenvalues --- 0.02133 0.04460 0.05772 0.06593 0.07394 Eigenvalues --- 0.08215 0.09606 0.11798 0.12372 0.12512 Eigenvalues --- 0.15815 0.15986 0.15998 0.16000 0.16056 Eigenvalues --- 0.21273 0.21987 0.22126 0.22722 0.23868 Eigenvalues --- 0.24608 0.26013 0.31060 0.32115 0.32498 Eigenvalues --- 0.32956 0.33217 0.33599 0.34872 0.34908 Eigenvalues --- 0.34997 0.35005 0.37228 0.40183 0.40847 Eigenvalues --- 0.41489 0.44743 0.45202 0.45803 0.46240 Eigenvalues --- 0.84805 RFO step: Lambda=-1.35968454D-03 EMin= 1.09413844D-02 Quartic linear search produced a step of -0.22784. Iteration 1 RMS(Cart)= 0.01247824 RMS(Int)= 0.00024074 Iteration 2 RMS(Cart)= 0.00029082 RMS(Int)= 0.00009869 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64478 0.00348 0.00359 0.00182 0.00542 2.65020 R2 2.64599 -0.00144 0.00189 -0.00546 -0.00357 2.64242 R3 2.84316 -0.00362 -0.00824 0.00429 -0.00396 2.83920 R4 2.64454 -0.00111 0.00165 -0.00432 -0.00267 2.64187 R5 2.84378 0.00274 -0.00176 0.01167 0.00991 2.85369 R6 2.05383 0.00036 0.00068 -0.00027 0.00041 2.05424 R7 2.63304 -0.00024 0.00076 -0.00176 -0.00100 2.63204 R8 2.63256 0.00046 0.00101 -0.00082 0.00018 2.63275 R9 2.05473 0.00034 0.00096 -0.00075 0.00021 2.05494 R10 2.63804 0.00083 0.00160 -0.00129 0.00030 2.63834 R11 2.05295 0.00000 0.00086 -0.00137 -0.00050 2.05245 R12 2.05332 -0.00014 0.00109 -0.00204 -0.00095 2.05237 R13 2.79191 0.01147 -0.00805 0.02223 0.01418 2.80609 R14 3.17078 0.00171 -0.00255 0.00507 0.00252 3.17329 R15 3.50157 0.00188 -0.00729 0.01840 0.01110 3.51267 R16 2.75006 -0.00384 -0.00896 0.00617 -0.00279 2.74727 R17 2.07832 -0.00053 0.00496 -0.00909 -0.00414 2.07418 R18 2.06949 -0.00021 0.00668 -0.01107 -0.00438 2.06511 R19 2.07766 -0.00092 0.00283 -0.00661 -0.00379 2.07387 R20 2.06704 0.00066 0.00437 -0.00538 -0.00101 2.06603 A1 2.08226 0.00121 0.00157 0.00183 0.00337 2.08562 A2 2.07094 0.00040 0.00382 -0.00549 -0.00171 2.06924 A3 2.12917 -0.00161 -0.00529 0.00292 -0.00239 2.12678 A4 2.08959 -0.00092 -0.00067 -0.00262 -0.00328 2.08631 A5 2.09781 0.00170 0.00589 -0.00104 0.00487 2.10268 A6 2.09544 -0.00078 -0.00516 0.00346 -0.00170 2.09374 A7 2.08092 0.00043 0.00258 -0.00261 -0.00003 2.08089 A8 2.10808 -0.00083 -0.00210 0.00037 -0.00173 2.10635 A9 2.09419 0.00041 -0.00049 0.00223 0.00174 2.09593 A10 2.10587 -0.00034 -0.00087 0.00082 -0.00005 2.10583 A11 2.08536 0.00007 0.00174 -0.00301 -0.00127 2.08409 A12 2.09195 0.00027 -0.00088 0.00219 0.00131 2.09326 A13 2.08932 0.00067 0.00095 0.00076 0.00170 2.09102 A14 2.09570 -0.00058 -0.00020 -0.00201 -0.00221 2.09349 A15 2.09806 -0.00009 -0.00073 0.00117 0.00044 2.09851 A16 2.09086 0.00020 0.00120 -0.00168 -0.00049 2.09037 A17 2.09536 -0.00045 -0.00043 -0.00116 -0.00159 2.09377 A18 2.09690 0.00026 -0.00076 0.00278 0.00203 2.09892 A19 1.93054 0.00316 0.00931 0.02243 0.03186 1.96239 A20 1.81770 0.00717 0.01173 0.02728 0.03909 1.85679 A21 1.63308 0.00586 0.01516 -0.00134 0.01352 1.64660 A22 2.18326 -0.00646 -0.00587 -0.02099 -0.02701 2.15625 A23 2.03671 0.00085 -0.00300 0.00624 0.00315 2.03986 A24 1.91771 0.00009 0.00390 -0.00144 0.00268 1.92039 A25 1.92044 0.00149 0.00801 -0.00596 0.00219 1.92263 A26 1.83882 -0.00077 -0.00467 -0.00156 -0.00624 1.83257 A27 1.86726 -0.00214 -0.01212 0.00950 -0.00259 1.86467 A28 1.87515 0.00034 0.00750 -0.00757 0.00023 1.87538 A29 1.93163 -0.00581 -0.00997 -0.01070 -0.02080 1.91083 A30 1.98042 0.00155 -0.00826 0.01261 0.00416 1.98459 A31 1.95309 0.00062 0.00291 0.00048 0.00320 1.95629 A32 1.85268 0.00099 0.00928 -0.01455 -0.00511 1.84757 A33 1.86153 0.00278 0.01217 -0.00922 0.00306 1.86459 A34 1.87776 0.00011 -0.00485 0.02000 0.01540 1.89316 D1 0.01099 0.00055 -0.00279 0.01040 0.00765 0.01865 D2 3.12446 0.00057 0.00076 0.00254 0.00335 3.12781 D3 3.11020 0.00037 0.00023 -0.00873 -0.00855 3.10165 D4 -0.05952 0.00039 0.00378 -0.01659 -0.01285 -0.07237 D5 3.11567 -0.00026 0.00302 -0.01329 -0.01028 3.10538 D6 -0.02762 -0.00053 0.00505 -0.01987 -0.01486 -0.04248 D7 0.01793 -0.00013 -0.00027 0.00672 0.00645 0.02438 D8 -3.12536 -0.00040 0.00176 0.00014 0.00188 -3.12348 D9 -0.81084 0.00110 0.00557 0.00063 0.00640 -0.80443 D10 1.26972 -0.00070 0.00530 -0.01710 -0.01189 1.25783 D11 -2.88452 0.00107 -0.00486 0.01907 0.01426 -2.87026 D12 2.28718 0.00100 0.00879 -0.01907 -0.01005 2.27712 D13 -1.91545 -0.00080 0.00853 -0.03680 -0.02835 -1.94380 D14 0.21350 0.00097 -0.00163 -0.00064 -0.00220 0.21129 D15 0.01244 -0.00021 -0.00104 0.00463 0.00360 0.01605 D16 -3.13000 0.00000 0.00023 0.00294 0.00319 -3.12680 D17 -3.10106 -0.00028 -0.00466 0.01254 0.00777 -3.09328 D18 0.03968 -0.00006 -0.00339 0.01085 0.00737 0.04705 D19 0.54877 0.00091 -0.00214 0.01338 0.01116 0.55994 D20 -1.54214 0.00126 0.00309 0.01218 0.01509 -1.52705 D21 2.67982 -0.00011 -0.01416 0.02592 0.01184 2.69166 D22 -2.62104 0.00093 0.00145 0.00540 0.00682 -2.61423 D23 1.57123 0.00128 0.00668 0.00420 0.01075 1.58198 D24 -0.49000 -0.00009 -0.01056 0.01794 0.00750 -0.48250 D25 0.02069 0.00018 -0.00344 0.01413 0.01069 0.03137 D26 -3.13363 0.00022 -0.00202 0.00871 0.00670 -3.12693 D27 -3.12261 -0.00009 -0.00141 0.00749 0.00607 -3.11654 D28 0.00626 -0.00005 0.00002 0.00207 0.00209 0.00834 D29 -0.01951 -0.00013 0.00266 -0.01044 -0.00780 -0.02731 D30 3.13769 0.00002 0.00086 -0.00439 -0.00353 3.13416 D31 3.12293 -0.00035 0.00139 -0.00874 -0.00739 3.11555 D32 -0.00305 -0.00020 -0.00041 -0.00269 -0.00312 -0.00617 D33 0.00297 0.00015 -0.00043 0.00108 0.00065 0.00362 D34 -3.12589 0.00011 -0.00186 0.00653 0.00467 -3.12121 D35 3.12893 -0.00001 0.00137 -0.00501 -0.00366 3.12528 D36 0.00007 -0.00005 -0.00006 0.00045 0.00037 0.00045 D37 1.19464 0.00667 0.02487 -0.00147 0.02335 1.21800 D38 -0.66525 -0.00406 0.00272 -0.03442 -0.03177 -0.69701 D39 -0.90241 -0.00269 -0.02321 0.00289 -0.02023 -0.92264 D40 -3.05851 -0.00175 -0.01298 0.00323 -0.00997 -3.06848 D41 1.22593 -0.00360 -0.01813 -0.00864 -0.02654 1.19939 D42 1.05760 0.00359 -0.00523 0.03059 0.02544 1.08303 D43 -1.09850 0.00452 0.00500 0.03093 0.03569 -1.06280 D44 -3.09724 0.00268 -0.00015 0.01906 0.01912 -3.07812 D45 -0.04104 0.00160 -0.00320 0.02056 0.01716 -0.02388 D46 2.09159 0.00168 -0.00358 0.02150 0.01783 2.10942 D47 -2.19962 0.00077 -0.00219 0.01637 0.01414 -2.18548 Item Value Threshold Converged? Maximum Force 0.011475 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.065721 0.001800 NO RMS Displacement 0.012463 0.001200 NO Predicted change in Energy=-1.018089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555252 -0.454051 0.634004 2 6 0 -0.738367 0.791984 0.017027 3 1 0 -1.441259 -2.361271 1.079879 4 6 0 -1.599278 -1.384250 0.630270 5 6 0 -1.969095 1.094647 -0.573024 6 6 0 -3.018527 0.179027 -0.536810 7 6 0 -2.832209 -1.066652 0.065517 8 1 0 -2.104356 2.055980 -1.062966 9 1 0 -3.972049 0.428858 -0.992895 10 1 0 -3.639326 -1.793188 0.081191 11 16 0 2.118940 -0.316831 -0.002632 12 8 0 1.762847 -0.982623 -1.281268 13 8 0 1.731976 1.317208 -0.001413 14 6 0 0.368026 1.819742 0.023434 15 1 0 0.307327 2.431805 0.932520 16 1 0 0.262676 2.491840 -0.831798 17 6 0 0.792108 -0.776617 1.215295 18 1 0 1.021488 -0.220124 2.132948 19 1 0 0.906538 -1.844457 1.420040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402425 0.000000 3 H 2.149720 3.400989 0.000000 4 C 1.398310 2.419344 1.087056 0.000000 5 C 2.419573 1.398019 3.867049 2.780217 0.000000 6 C 2.799878 2.425197 3.399202 2.412504 1.393190 7 C 2.425487 2.800188 2.153999 1.392814 2.413278 8 H 3.402894 2.151743 4.954149 3.867471 1.087428 9 H 3.885979 3.407126 4.299548 3.398833 2.152067 10 H 3.407404 3.886232 2.480241 2.151863 3.399597 11 S 2.752352 3.064973 4.245772 3.919833 4.362298 12 O 3.053071 3.330296 4.212123 3.888337 4.329440 13 O 2.961845 2.525627 4.976928 4.335222 3.751559 14 C 2.528908 1.510110 4.676586 3.808424 2.518662 15 H 3.026767 2.149561 5.104198 4.276537 3.039202 16 H 3.390555 2.147581 5.487312 4.541870 2.645736 17 C 1.502440 2.497741 2.741786 2.535783 3.784700 18 H 2.188073 2.932332 3.429079 3.237537 4.241991 19 H 2.165158 3.409542 2.427953 2.667329 4.569453 6 7 8 9 10 6 C 0.000000 7 C 1.396148 0.000000 8 H 2.153021 3.399128 0.000000 9 H 1.086110 2.157782 2.478047 0.000000 10 H 2.157997 1.086066 4.298991 2.490352 0.000000 11 S 5.188910 5.008068 4.958908 6.215853 5.945106 12 O 4.976463 4.789095 4.923010 5.913077 5.629990 13 O 4.914202 5.149664 4.048471 5.857312 6.207437 14 C 3.804544 4.309819 2.710857 4.669447 5.395876 15 H 4.277293 4.779913 3.152685 5.102164 5.843919 16 H 4.025222 4.800662 2.417903 4.713253 5.866911 17 C 4.301635 3.813368 4.647965 5.387622 4.685853 18 H 4.858873 4.454420 5.016514 5.926844 5.329862 19 H 4.830102 4.051906 5.517627 5.898375 4.739201 11 12 13 14 15 11 S 0.000000 12 O 1.484921 0.000000 13 O 1.679234 2.632148 0.000000 14 C 2.762485 3.391315 1.453793 0.000000 15 H 3.422199 4.321772 2.035726 1.097608 0.000000 16 H 3.467256 3.811093 2.056244 1.092811 1.765903 17 C 1.858826 2.686560 2.597659 2.888158 3.257137 18 H 2.403009 3.576016 2.724643 3.006346 2.997295 19 H 2.414032 2.961940 3.563425 3.958138 4.345474 16 17 18 19 16 H 0.000000 17 C 3.892775 0.000000 18 H 4.089041 1.097445 0.000000 19 H 4.928367 1.093296 1.777613 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 0.526790 -0.555048 -0.512524 2 6 0 0.649842 0.804247 -0.190078 3 1 0 1.506740 -2.468201 -0.541563 4 6 0 1.617399 -1.409252 -0.322310 5 6 0 1.867545 1.289878 0.295535 6 6 0 2.962513 0.441268 0.443470 7 6 0 2.836348 -0.914584 0.135289 8 1 0 1.956576 2.341393 0.558004 9 1 0 3.905145 0.832218 0.815272 10 1 0 3.679727 -1.586296 0.265883 11 16 0 -2.146261 -0.410321 0.127233 12 8 0 -1.747098 -0.757565 1.514706 13 8 0 -1.844102 1.199545 -0.242710 14 6 0 -0.508100 1.749828 -0.403334 15 1 0 -0.485601 2.147064 -1.426291 16 1 0 -0.431390 2.599294 0.279864 17 6 0 -0.806297 -1.063796 -0.983036 18 1 0 -1.070680 -0.736701 -1.996691 19 1 0 -0.866977 -2.154717 -0.944244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9780396 0.7770456 0.6568808 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 708.2316712523 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= 4.09D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000245 0.000723 -0.002612 Ang= -0.31 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) = -858.246684100 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.001275279 -0.000710959 0.000664404 2 6 0.000605495 0.000765011 0.000194215 3 1 -0.000072876 -0.000167343 0.000120183 4 6 0.000733813 -0.000443996 0.000630319 5 6 0.000657634 0.000732188 -0.000032057 6 6 -0.000176038 -0.000487490 -0.000105052 7 6 -0.000298982 0.000205962 -0.000529598 8 1 -0.000136931 0.000139909 -0.000235556 9 1 -0.000171711 0.000143687 -0.000018473 10 1 -0.000154427 -0.000134877 0.000054117 11 16 0.002295989 0.000747098 0.001228595 12 8 -0.001490565 -0.000744403 -0.001619180 13 8 -0.000711180 0.001808964 0.000743903 14 6 -0.001087500 -0.001294424 -0.000345406 15 1 0.000577355 -0.000005505 0.000958633 16 1 0.000371708 0.000388504 -0.001442652 17 6 -0.002578879 -0.001014059 0.000418478 18 1 0.000450169 0.000648816 -0.000781959 19 1 -0.000088351 -0.000577083 0.000097087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578879 RMS 0.000834584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085414 RMS 0.000481161 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-03 DEPred=-1.02D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5441D-01 Trust test= 9.91D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01076 0.01146 0.01496 0.01571 0.01676 Eigenvalues --- 0.02083 0.02088 0.02106 0.02119 0.02120 Eigenvalues --- 0.02133 0.04491 0.05821 0.06358 0.07495 Eigenvalues --- 0.08382 0.09419 0.12163 0.12472 0.12553 Eigenvalues --- 0.15981 0.15995 0.15999 0.16007 0.17308 Eigenvalues --- 0.20620 0.21995 0.22169 0.22662 0.23960 Eigenvalues --- 0.24610 0.26150 0.31487 0.32422 0.32605 Eigenvalues --- 0.32955 0.33214 0.33619 0.34873 0.34922 Eigenvalues --- 0.34997 0.35011 0.37184 0.40152 0.40532 Eigenvalues --- 0.41472 0.44321 0.45275 0.45799 0.46368 Eigenvalues --- 0.81051 RFO step: Lambda=-1.83031803D-04 EMin= 1.07595089D-02 Quartic linear search produced a step of 0.01564. Iteration 1 RMS(Cart)= 0.01346378 RMS(Int)= 0.00012809 Iteration 2 RMS(Cart)= 0.00013971 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 0.00100 0.00008 0.00283 0.00292 2.65312 R2 2.64242 0.00008 -0.00006 -0.00034 -0.00039 2.64203 R3 2.83920 -0.00153 -0.00006 -0.00450 -0.00456 2.83464 R4 2.64187 -0.00001 -0.00004 -0.00045 -0.00050 2.64138 R5 2.85369 -0.00065 0.00016 -0.00043 -0.00027 2.85342 R6 2.05424 0.00019 0.00001 0.00055 0.00055 2.05479 R7 2.63204 0.00075 -0.00002 0.00151 0.00150 2.63354 R8 2.63275 0.00061 0.00000 0.00130 0.00130 2.63405 R9 2.05494 0.00025 0.00000 0.00068 0.00068 2.05562 R10 2.63834 0.00026 0.00000 0.00056 0.00056 2.63890 R11 2.05245 0.00019 -0.00001 0.00044 0.00044 2.05289 R12 2.05237 0.00021 -0.00001 0.00042 0.00041 2.05278 R13 2.80609 0.00209 0.00022 0.00437 0.00459 2.81068 R14 3.17329 0.00101 0.00004 0.00266 0.00269 3.17598 R15 3.51267 0.00089 0.00017 0.00541 0.00560 3.51827 R16 2.74727 -0.00088 -0.00004 -0.00195 -0.00201 2.74527 R17 2.07418 0.00076 -0.00006 0.00160 0.00154 2.07571 R18 2.06511 0.00133 -0.00007 0.00324 0.00318 2.06829 R19 2.07387 -0.00023 -0.00006 -0.00131 -0.00137 2.07250 R20 2.06603 0.00057 -0.00002 0.00135 0.00133 2.06736 A1 2.08562 0.00018 0.00005 0.00130 0.00135 2.08697 A2 2.06924 0.00005 -0.00003 -0.00145 -0.00151 2.06773 A3 2.12678 -0.00024 -0.00004 -0.00029 -0.00033 2.12645 A4 2.08631 0.00007 -0.00005 0.00006 0.00001 2.08631 A5 2.10268 0.00047 0.00008 0.00162 0.00167 2.10435 A6 2.09374 -0.00054 -0.00003 -0.00160 -0.00161 2.09213 A7 2.08089 0.00025 0.00000 0.00117 0.00117 2.08205 A8 2.10635 -0.00033 -0.00003 -0.00162 -0.00166 2.10470 A9 2.09593 0.00008 0.00003 0.00048 0.00050 2.09643 A10 2.10583 -0.00022 0.00000 -0.00110 -0.00111 2.10472 A11 2.08409 0.00026 -0.00002 0.00129 0.00127 2.08537 A12 2.09326 -0.00004 0.00002 -0.00018 -0.00016 2.09310 A13 2.09102 0.00016 0.00003 0.00093 0.00095 2.09197 A14 2.09349 -0.00015 -0.00003 -0.00107 -0.00110 2.09239 A15 2.09851 -0.00001 0.00001 0.00019 0.00020 2.09870 A16 2.09037 0.00014 -0.00001 0.00062 0.00061 2.09098 A17 2.09377 -0.00009 -0.00002 -0.00064 -0.00067 2.09310 A18 2.09892 -0.00005 0.00003 0.00005 0.00008 2.09900 A19 1.96239 -0.00035 0.00050 -0.00328 -0.00279 1.95961 A20 1.85679 -0.00115 0.00061 -0.00483 -0.00422 1.85257 A21 1.64660 0.00058 0.00021 -0.00229 -0.00219 1.64441 A22 2.15625 -0.00069 -0.00042 -0.00813 -0.00866 2.14760 A23 2.03986 0.00018 0.00005 -0.00075 -0.00076 2.03910 A24 1.92039 0.00019 0.00004 0.00158 0.00164 1.92203 A25 1.92263 0.00020 0.00003 0.00258 0.00261 1.92524 A26 1.83257 -0.00047 -0.00010 -0.00578 -0.00588 1.82669 A27 1.86467 -0.00054 -0.00004 -0.00363 -0.00363 1.86105 A28 1.87538 0.00044 0.00000 0.00627 0.00626 1.88164 A29 1.91083 -0.00043 -0.00033 -0.00722 -0.00760 1.90323 A30 1.98459 0.00042 0.00007 0.00142 0.00141 1.98600 A31 1.95629 -0.00006 0.00005 0.00327 0.00333 1.95961 A32 1.84757 -0.00071 -0.00008 -0.00965 -0.00975 1.83781 A33 1.86459 0.00050 0.00005 0.00412 0.00421 1.86880 A34 1.89316 0.00026 0.00024 0.00753 0.00776 1.90092 D1 0.01865 -0.00005 0.00012 -0.00446 -0.00434 0.01430 D2 3.12781 0.00003 0.00005 -0.00174 -0.00168 3.12612 D3 3.10165 -0.00014 -0.00013 -0.01277 -0.01293 3.08872 D4 -0.07237 -0.00006 -0.00020 -0.01006 -0.01027 -0.08264 D5 3.10538 0.00004 -0.00016 0.00086 0.00069 3.10607 D6 -0.04248 0.00012 -0.00023 0.00533 0.00510 -0.03738 D7 0.02438 0.00012 0.00010 0.00949 0.00961 0.03399 D8 -3.12348 0.00020 0.00003 0.01397 0.01402 -3.10947 D9 -0.80443 0.00045 0.00010 0.00233 0.00244 -0.80199 D10 1.25783 -0.00048 -0.00019 -0.01393 -0.01412 1.24371 D11 -2.87026 0.00015 0.00022 -0.00013 0.00011 -2.87015 D12 2.27712 0.00038 -0.00016 -0.00614 -0.00629 2.27084 D13 -1.94380 -0.00055 -0.00044 -0.02239 -0.02285 -1.96665 D14 0.21129 0.00007 -0.00003 -0.00860 -0.00862 0.20268 D15 0.01605 -0.00003 0.00006 0.00094 0.00100 0.01704 D16 -3.12680 0.00007 0.00005 0.00419 0.00425 -3.12256 D17 -3.09328 -0.00013 0.00012 -0.00182 -0.00171 -3.09499 D18 0.04705 -0.00003 0.00012 0.00143 0.00154 0.04860 D19 0.55994 0.00007 0.00017 0.00293 0.00307 0.56301 D20 -1.52705 0.00042 0.00024 0.00987 0.01010 -1.51695 D21 2.69166 -0.00036 0.00019 -0.00038 -0.00023 2.69143 D22 -2.61423 0.00016 0.00011 0.00569 0.00577 -2.60846 D23 1.58198 0.00051 0.00017 0.01263 0.01280 1.59477 D24 -0.48250 -0.00027 0.00012 0.00237 0.00247 -0.48003 D25 0.03137 -0.00009 0.00017 -0.00258 -0.00240 0.02897 D26 -3.12693 -0.00003 0.00010 -0.00108 -0.00098 -3.12791 D27 -3.11654 -0.00001 0.00010 0.00194 0.00204 -3.11450 D28 0.00834 0.00005 0.00003 0.00343 0.00347 0.01181 D29 -0.02731 0.00006 -0.00012 0.00184 0.00171 -0.02560 D30 3.13416 0.00000 -0.00006 -0.00120 -0.00126 3.13290 D31 3.11555 -0.00004 -0.00012 -0.00144 -0.00155 3.11399 D32 -0.00617 -0.00010 -0.00005 -0.00448 -0.00452 -0.01069 D33 0.00362 0.00000 0.00001 -0.00103 -0.00102 0.00259 D34 -3.12121 -0.00006 0.00007 -0.00253 -0.00245 -3.12366 D35 3.12528 0.00006 -0.00006 0.00200 0.00194 3.12722 D36 0.00045 0.00000 0.00001 0.00051 0.00052 0.00096 D37 1.21800 -0.00113 0.00037 -0.03140 -0.03103 1.18697 D38 -0.69701 -0.00005 -0.00050 -0.02424 -0.02473 -0.72174 D39 -0.92264 0.00032 -0.00032 0.02081 0.02052 -0.90213 D40 -3.06848 0.00049 -0.00016 0.02904 0.02885 -3.03963 D41 1.19939 0.00030 -0.00042 0.02310 0.02268 1.22207 D42 1.08303 -0.00010 0.00040 0.01543 0.01586 1.09889 D43 -1.06280 0.00007 0.00056 0.02366 0.02419 -1.03861 D44 -3.07812 -0.00012 0.00030 0.01772 0.01803 -3.06010 D45 -0.02388 0.00014 0.00027 0.01850 0.01873 -0.00515 D46 2.10942 0.00013 0.00028 0.01562 0.01587 2.12529 D47 -2.18548 0.00018 0.00022 0.01856 0.01875 -2.16673 Item Value Threshold Converged? Maximum Force 0.002085 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.090826 0.001800 NO RMS Displacement 0.013508 0.001200 NO Predicted change in Energy=-9.190023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555781 -0.454411 0.643428 2 6 0 -0.735982 0.791813 0.022476 3 1 0 -1.443621 -2.360990 1.092123 4 6 0 -1.599321 -1.384838 0.639120 5 6 0 -1.962500 1.092138 -0.576842 6 6 0 -3.011189 0.174461 -0.544943 7 6 0 -2.828691 -1.069022 0.063748 8 1 0 -2.095297 2.050916 -1.073221 9 1 0 -3.962229 0.423040 -1.007402 10 1 0 -3.636176 -1.795509 0.077715 11 16 0 2.105942 -0.318711 -0.016813 12 8 0 1.714784 -0.965975 -1.297536 13 8 0 1.732189 1.319653 0.009235 14 6 0 0.368878 1.820991 0.030991 15 1 0 0.311102 2.429926 0.943344 16 1 0 0.268567 2.493103 -0.826981 17 6 0 0.791147 -0.778754 1.218471 18 1 0 1.033832 -0.210492 2.124551 19 1 0 0.906555 -1.846312 1.427854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 H 2.150495 3.403684 0.000000 4 C 1.398102 2.421449 1.087349 0.000000 5 C 2.420688 1.397757 3.870242 2.783140 0.000000 6 C 2.799417 2.424801 3.400848 2.413874 1.393879 7 C 2.424850 2.800687 2.155263 1.393608 2.414799 8 H 3.404947 2.152587 4.957652 3.870725 1.087789 9 H 3.885750 3.406658 4.301420 3.400410 2.152206 10 H 3.406965 3.886955 2.481147 2.152349 3.401197 11 S 2.745743 3.051449 4.242646 3.910991 4.342390 12 O 3.030595 3.292189 4.199055 3.861266 4.275236 13 O 2.963834 2.524016 4.980517 4.337048 3.747796 14 C 2.531310 1.509965 4.679757 3.810639 2.517143 15 H 3.026688 2.151231 5.104319 4.277230 3.044653 16 H 3.395510 2.150600 5.493338 4.547184 2.646305 17 C 1.500029 2.495838 2.741098 2.533243 3.782321 18 H 2.186342 2.924991 3.439233 3.243314 4.239383 19 H 2.165903 3.410676 2.429184 2.667297 4.569985 6 7 8 9 10 6 C 0.000000 7 C 1.396446 0.000000 8 H 2.153839 3.400674 0.000000 9 H 1.086341 2.158360 2.477852 0.000000 10 H 2.158494 1.086283 4.300460 2.491134 0.000000 11 S 5.167899 4.992000 4.937767 6.193074 5.929738 12 O 4.919535 4.744142 4.865046 5.851669 5.586790 13 O 4.911030 5.148822 4.044268 5.853534 6.207114 14 C 3.803632 4.310186 2.710038 4.668085 5.396454 15 H 4.282493 4.782744 3.162427 5.108264 5.846762 16 H 4.026468 4.803659 2.417439 4.713528 5.870067 17 C 4.298372 3.810626 4.646552 5.384552 4.683621 18 H 4.861747 4.461286 5.013099 5.930524 5.339550 19 H 4.829510 4.051793 5.518594 5.897922 4.739395 11 12 13 14 15 11 S 0.000000 12 O 1.487349 0.000000 13 O 1.680657 2.632878 0.000000 14 C 2.756448 3.368031 1.452732 0.000000 15 H 3.420286 4.303953 2.030949 1.098421 0.000000 16 H 3.455231 3.778649 2.053882 1.094492 1.771962 17 C 1.861788 2.686718 2.598293 2.889134 3.256035 18 H 2.397200 3.570032 2.702519 2.992003 2.981509 19 H 2.420569 2.975900 3.566158 3.960989 4.344597 16 17 18 19 16 H 0.000000 17 C 3.893843 0.000000 18 H 4.075119 1.096722 0.000000 19 H 4.931716 1.094001 1.782552 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 0.524591 -0.556729 -0.522847 2 6 0 0.638066 0.804630 -0.198882 3 1 0 1.516260 -2.464689 -0.552987 4 6 0 1.619427 -1.405032 -0.332052 5 6 0 1.849841 1.296977 0.293988 6 6 0 2.948827 0.453263 0.446550 7 6 0 2.832992 -0.902811 0.133970 8 1 0 1.931449 2.348189 0.561525 9 1 0 3.887524 0.849811 0.823026 10 1 0 3.680415 -1.569445 0.266198 11 16 0 -2.135641 -0.420453 0.143261 12 8 0 -1.698901 -0.742957 1.527984 13 8 0 -1.855995 1.188310 -0.254592 14 6 0 -0.523643 1.744795 -0.414563 15 1 0 -0.507312 2.136542 -1.440621 16 1 0 -0.455497 2.596117 0.269921 17 6 0 -0.805850 -1.073509 -0.984315 18 1 0 -1.087123 -0.736129 -1.989232 19 1 0 -0.861804 -2.165483 -0.948236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9718340 0.7820300 0.6620249 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 708.8847541160 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= 4.11D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002319 -0.001826 -0.002560 Ang= 0.45 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) = -858.246792647 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000543335 -0.000032249 0.000165949 2 6 0.000115343 0.000397102 0.000230373 3 1 -0.000065984 0.000063989 0.000024505 4 6 0.000229855 -0.000009990 -0.000139295 5 6 0.000288409 0.000189481 0.000038436 6 6 -0.000155103 -0.000392691 0.000112645 7 6 -0.000204767 0.000335705 -0.000212511 8 1 -0.000083035 -0.000054122 0.000027937 9 1 -0.000036487 -0.000029419 -0.000035598 10 1 -0.000081430 -0.000004530 -0.000011568 11 16 0.000796275 -0.000289713 -0.001067639 12 8 -0.000074258 0.000231626 0.000235263 13 8 0.000441315 0.000136901 0.000692172 14 6 -0.000650514 -0.000469506 -0.000548725 15 1 -0.000063090 0.000127475 0.000122811 16 1 -0.000215313 0.000005013 -0.000174437 17 6 -0.000916688 -0.000371004 0.000238869 18 1 0.000222413 0.000065747 0.000098278 19 1 -0.000090276 0.000100185 0.000202535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067639 RMS 0.000325546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833743 RMS 0.000164051 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -1.09D-04 DEPred=-9.19D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 8.4853D-01 2.6648D-01 Trust test= 1.18D+00 RLast= 8.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00871 0.01134 0.01477 0.01553 0.01683 Eigenvalues --- 0.02081 0.02089 0.02108 0.02119 0.02124 Eigenvalues --- 0.02136 0.04496 0.05874 0.06462 0.07533 Eigenvalues --- 0.08445 0.09378 0.11958 0.12456 0.12728 Eigenvalues --- 0.15990 0.15997 0.15998 0.16011 0.17131 Eigenvalues --- 0.19994 0.21996 0.22246 0.22704 0.24059 Eigenvalues --- 0.24610 0.26166 0.31508 0.32420 0.32602 Eigenvalues --- 0.32919 0.33043 0.33472 0.34889 0.34916 Eigenvalues --- 0.34999 0.35026 0.37066 0.40122 0.41199 Eigenvalues --- 0.41655 0.44682 0.45773 0.45799 0.46241 Eigenvalues --- 0.84563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.18477411D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22418 -0.22418 Iteration 1 RMS(Cart)= 0.00511194 RMS(Int)= 0.00003259 Iteration 2 RMS(Cart)= 0.00002969 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65312 0.00001 0.00065 0.00020 0.00085 2.65397 R2 2.64203 0.00007 -0.00009 0.00002 -0.00007 2.64196 R3 2.83464 -0.00019 -0.00102 -0.00049 -0.00150 2.83314 R4 2.64138 0.00001 -0.00011 -0.00008 -0.00019 2.64119 R5 2.85342 -0.00058 -0.00006 -0.00141 -0.00147 2.85195 R6 2.05479 -0.00006 0.00012 -0.00023 -0.00011 2.05469 R7 2.63354 0.00027 0.00034 0.00052 0.00086 2.63439 R8 2.63405 0.00018 0.00029 0.00037 0.00066 2.63471 R9 2.05562 -0.00005 0.00015 -0.00023 -0.00008 2.05554 R10 2.63890 -0.00039 0.00013 -0.00114 -0.00101 2.63789 R11 2.05289 0.00004 0.00010 0.00007 0.00017 2.05305 R12 2.05278 0.00006 0.00009 0.00012 0.00022 2.05299 R13 2.81068 -0.00028 0.00103 0.00019 0.00122 2.81190 R14 3.17598 0.00030 0.00060 0.00081 0.00140 3.17739 R15 3.51827 0.00083 0.00125 0.00443 0.00570 3.52397 R16 2.74527 0.00059 -0.00045 0.00199 0.00153 2.74679 R17 2.07571 0.00018 0.00034 0.00025 0.00059 2.07631 R18 2.06829 0.00016 0.00071 0.00002 0.00073 2.06902 R19 2.07250 0.00016 -0.00031 0.00046 0.00016 2.07266 R20 2.06736 -0.00007 0.00030 -0.00048 -0.00018 2.06718 A1 2.08697 -0.00024 0.00030 -0.00111 -0.00081 2.08616 A2 2.06773 0.00021 -0.00034 0.00098 0.00063 2.06836 A3 2.12645 0.00003 -0.00007 -0.00001 -0.00008 2.12637 A4 2.08631 0.00009 0.00000 0.00022 0.00022 2.08654 A5 2.10435 0.00001 0.00037 0.00056 0.00091 2.10527 A6 2.09213 -0.00011 -0.00036 -0.00071 -0.00106 2.09108 A7 2.08205 -0.00003 0.00026 -0.00023 0.00003 2.08209 A8 2.10470 0.00014 -0.00037 0.00088 0.00051 2.10521 A9 2.09643 -0.00011 0.00011 -0.00066 -0.00055 2.09588 A10 2.10472 0.00006 -0.00025 0.00047 0.00022 2.10494 A11 2.08537 0.00006 0.00029 0.00029 0.00058 2.08594 A12 2.09310 -0.00012 -0.00004 -0.00077 -0.00080 2.09230 A13 2.09197 -0.00006 0.00021 -0.00041 -0.00020 2.09177 A14 2.09239 0.00006 -0.00025 0.00041 0.00016 2.09255 A15 2.09870 0.00000 0.00004 -0.00001 0.00004 2.09874 A16 2.09098 0.00001 0.00014 -0.00010 0.00004 2.09102 A17 2.09310 0.00005 -0.00015 0.00038 0.00023 2.09332 A18 2.09900 -0.00006 0.00002 -0.00028 -0.00026 2.09874 A19 1.95961 -0.00012 -0.00062 -0.00010 -0.00072 1.95889 A20 1.85257 0.00000 -0.00095 0.00181 0.00087 1.85344 A21 1.64441 -0.00015 -0.00049 -0.00247 -0.00303 1.64138 A22 2.14760 -0.00015 -0.00194 -0.00203 -0.00405 2.14354 A23 2.03910 0.00015 -0.00017 0.00138 0.00116 2.04026 A24 1.92203 -0.00015 0.00037 -0.00149 -0.00111 1.92092 A25 1.92524 -0.00015 0.00059 -0.00154 -0.00096 1.92429 A26 1.82669 -0.00001 -0.00132 -0.00018 -0.00150 1.82520 A27 1.86105 0.00012 -0.00081 0.00240 0.00162 1.86266 A28 1.88164 0.00005 0.00140 -0.00054 0.00086 1.88249 A29 1.90323 -0.00009 -0.00170 -0.00140 -0.00313 1.90010 A30 1.98600 0.00016 0.00032 0.00146 0.00175 1.98775 A31 1.95961 -0.00004 0.00075 0.00022 0.00097 1.96058 A32 1.83781 -0.00012 -0.00219 -0.00169 -0.00388 1.83393 A33 1.86880 0.00017 0.00094 0.00224 0.00320 1.87200 A34 1.90092 -0.00009 0.00174 -0.00087 0.00087 1.90179 D1 0.01430 0.00000 -0.00097 0.00086 -0.00012 0.01419 D2 3.12612 0.00001 -0.00038 0.00355 0.00317 3.12929 D3 3.08872 0.00000 -0.00290 -0.00152 -0.00443 3.08429 D4 -0.08264 0.00001 -0.00230 0.00116 -0.00114 -0.08378 D5 3.10607 0.00004 0.00015 0.00073 0.00089 3.10696 D6 -0.03738 0.00000 0.00114 -0.00175 -0.00061 -0.03799 D7 0.03399 0.00003 0.00215 0.00316 0.00532 0.03931 D8 -3.10947 0.00000 0.00314 0.00068 0.00383 -3.10564 D9 -0.80199 0.00003 0.00055 0.00056 0.00112 -0.80087 D10 1.24371 -0.00008 -0.00317 -0.00161 -0.00478 1.23893 D11 -2.87015 -0.00010 0.00003 -0.00145 -0.00141 -2.87156 D12 2.27084 0.00001 -0.00141 -0.00192 -0.00333 2.26750 D13 -1.96665 -0.00009 -0.00512 -0.00409 -0.00922 -1.97587 D14 0.20268 -0.00011 -0.00193 -0.00393 -0.00586 0.19682 D15 0.01704 -0.00001 0.00022 0.00010 0.00033 0.01737 D16 -3.12256 -0.00001 0.00095 0.00010 0.00105 -3.12150 D17 -3.09499 -0.00002 -0.00038 -0.00259 -0.00297 -3.09796 D18 0.04860 -0.00002 0.00035 -0.00259 -0.00224 0.04635 D19 0.56301 -0.00007 0.00069 -0.00820 -0.00754 0.55547 D20 -1.51695 -0.00005 0.00226 -0.00776 -0.00550 -1.52245 D21 2.69143 0.00007 -0.00005 -0.00520 -0.00527 2.68616 D22 -2.60846 -0.00006 0.00129 -0.00549 -0.00422 -2.61268 D23 1.59477 -0.00004 0.00287 -0.00505 -0.00218 1.59259 D24 -0.48003 0.00009 0.00055 -0.00249 -0.00195 -0.48199 D25 0.02897 0.00001 -0.00054 0.00166 0.00112 0.03009 D26 -3.12791 0.00001 -0.00022 0.00127 0.00105 -3.12686 D27 -3.11450 -0.00003 0.00046 -0.00085 -0.00039 -3.11488 D28 0.01181 -0.00002 0.00078 -0.00124 -0.00046 0.01135 D29 -0.02560 0.00002 0.00038 -0.00021 0.00017 -0.02543 D30 3.13290 0.00002 -0.00028 0.00057 0.00029 3.13319 D31 3.11399 0.00001 -0.00035 -0.00021 -0.00056 3.11344 D32 -0.01069 0.00001 -0.00101 0.00058 -0.00044 -0.01113 D33 0.00259 -0.00001 -0.00023 -0.00065 -0.00088 0.00171 D34 -3.12366 -0.00002 -0.00055 -0.00027 -0.00081 -3.12448 D35 3.12722 -0.00001 0.00044 -0.00144 -0.00100 3.12621 D36 0.00096 -0.00002 0.00012 -0.00105 -0.00093 0.00003 D37 1.18697 -0.00022 -0.00696 -0.01105 -0.01801 1.16896 D38 -0.72174 -0.00013 -0.00554 -0.01189 -0.01741 -0.73916 D39 -0.90213 0.00012 0.00460 0.00439 0.00900 -0.89312 D40 -3.03963 0.00004 0.00647 0.00440 0.01086 -3.02877 D41 1.22207 0.00013 0.00509 0.00518 0.01027 1.23234 D42 1.09889 -0.00006 0.00356 0.00379 0.00736 1.10625 D43 -1.03861 -0.00013 0.00542 0.00381 0.00922 -1.02940 D44 -3.06010 -0.00005 0.00404 0.00458 0.00862 -3.05147 D45 -0.00515 0.00025 0.00420 0.01506 0.01924 0.01409 D46 2.12529 0.00015 0.00356 0.01387 0.01741 2.14270 D47 -2.16673 0.00025 0.00420 0.01419 0.01838 -2.14834 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.026803 0.001800 NO RMS Displacement 0.005123 0.001200 NO Predicted change in Energy=-1.710031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555402 -0.454543 0.647533 2 6 0 -0.735073 0.791797 0.025638 3 1 0 -1.444844 -2.360641 1.094821 4 6 0 -1.599017 -1.384816 0.640723 5 6 0 -1.960257 1.091444 -0.576504 6 6 0 -3.009188 0.173442 -0.546633 7 6 0 -2.827838 -1.069143 0.063009 8 1 0 -2.092595 2.049470 -1.074367 9 1 0 -3.959237 0.421484 -1.011615 10 1 0 -3.635650 -1.795454 0.076048 11 16 0 2.102980 -0.319747 -0.021955 12 8 0 1.700601 -0.955565 -1.305682 13 8 0 1.733954 1.320145 0.019019 14 6 0 0.369273 1.820403 0.031927 15 1 0 0.308098 2.433480 0.941658 16 1 0 0.270304 2.488037 -0.830182 17 6 0 0.791047 -0.780864 1.220497 18 1 0 1.039836 -0.209880 2.123304 19 1 0 0.905216 -1.848024 1.432079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404421 0.000000 3 H 2.150438 3.403644 0.000000 4 C 1.398066 2.421235 1.087293 0.000000 5 C 2.421149 1.397655 3.869867 2.782805 0.000000 6 C 2.800261 2.425171 3.400458 2.413828 1.394230 7 C 2.425566 2.800743 2.155290 1.394061 2.414500 8 H 3.405581 2.152816 4.957220 3.870332 1.087747 9 H 3.886681 3.407090 4.301100 3.400527 2.152693 10 H 3.407721 3.887127 2.481323 2.152988 3.401021 11 S 2.744700 3.048334 4.242581 3.908747 4.336921 12 O 3.025825 3.279968 4.198866 3.854897 4.257209 13 O 2.964068 2.524933 4.980993 4.337283 3.748886 14 C 2.531674 1.509188 4.679946 3.810279 2.515607 15 H 3.028666 2.149981 5.106844 4.278672 3.041597 16 H 3.394732 2.149520 5.491543 4.544988 2.643904 17 C 1.499233 2.495996 2.740565 2.532450 3.782120 18 H 2.186903 2.924699 3.443427 3.246855 4.240633 19 H 2.165804 3.411346 2.428848 2.666831 4.570100 6 7 8 9 10 6 C 0.000000 7 C 1.395910 0.000000 8 H 2.153631 3.399992 0.000000 9 H 1.086429 2.157973 2.477625 0.000000 10 H 2.157947 1.086397 4.299757 2.490489 0.000000 11 S 5.162633 4.988165 4.931897 6.187029 5.926145 12 O 4.902338 4.732122 4.844799 5.832367 5.575855 13 O 4.912462 5.149814 4.045971 5.855102 6.208289 14 C 3.802790 4.309520 2.708718 4.667114 5.395903 15 H 4.281024 4.782728 3.158346 5.106227 5.846906 16 H 4.024030 4.801021 2.415628 4.710900 5.867369 17 C 4.298282 3.810409 4.646782 5.384530 4.683460 18 H 4.865192 4.465653 5.014169 5.934398 5.344668 19 H 4.829511 4.051753 5.519021 5.897899 4.739309 11 12 13 14 15 11 S 0.000000 12 O 1.487995 0.000000 13 O 1.681400 2.633402 0.000000 14 C 2.754793 3.356729 1.453540 0.000000 15 H 3.424968 4.298282 2.030724 1.098734 0.000000 16 H 3.448997 3.759022 2.056060 1.094879 1.773082 17 C 1.864802 2.690612 2.597473 2.890880 3.262361 18 H 2.396765 3.570799 2.692729 2.990913 2.986483 19 H 2.425795 2.987382 3.566628 3.962955 4.350671 16 17 18 19 16 H 0.000000 17 C 3.893863 0.000000 18 H 4.073575 1.096804 0.000000 19 H 4.931770 1.093906 1.783096 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 0.523831 -0.557901 -0.526608 2 6 0 0.634665 0.804214 -0.202946 3 1 0 1.520206 -2.463382 -0.554273 4 6 0 1.620218 -1.403527 -0.333113 5 6 0 1.844550 1.298872 0.291962 6 6 0 2.945255 0.457248 0.446861 7 6 0 2.832615 -0.898556 0.134333 8 1 0 1.924130 2.350020 0.560192 9 1 0 3.882506 0.855649 0.825232 10 1 0 3.681506 -1.563285 0.267660 11 16 0 -2.132906 -0.424048 0.149563 12 8 0 -1.684548 -0.732217 1.534530 13 8 0 -1.860978 1.182707 -0.264565 14 6 0 -0.528108 1.742254 -0.416692 15 1 0 -0.509650 2.137957 -1.441531 16 1 0 -0.462144 2.590769 0.272098 17 6 0 -0.805327 -1.078694 -0.984659 18 1 0 -1.093773 -0.739592 -1.987051 19 1 0 -0.858275 -2.170764 -0.949883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9704126 0.7830262 0.6635471 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 708.9968496725 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= 4.11D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001389 -0.000543 -0.000789 Ang= 0.19 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) = -858.246816273 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000095858 0.000076197 -0.000108092 2 6 0.000003455 -0.000115563 0.000114661 3 1 -0.000017955 0.000007836 -0.000002584 4 6 -0.000134187 0.000076279 -0.000072599 5 6 0.000014314 -0.000016439 0.000040530 6 6 -0.000033131 0.000027634 0.000038442 7 6 0.000028674 -0.000039669 0.000033423 8 1 -0.000011851 -0.000007740 0.000037008 9 1 0.000023538 -0.000006389 -0.000003078 10 1 0.000022804 -0.000006407 -0.000008674 11 16 0.000072318 -0.000424117 -0.001233758 12 8 0.000243002 0.000462986 0.000872186 13 8 0.000067831 -0.000143722 0.000535447 14 6 -0.000226914 0.000094735 -0.000328078 15 1 0.000051401 0.000125715 -0.000147154 16 1 -0.000057885 -0.000092022 0.000063473 17 6 -0.000184829 0.000000788 -0.000024021 18 1 0.000074369 -0.000083005 0.000087302 19 1 -0.000030814 0.000062902 0.000105567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233758 RMS 0.000245760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016352 RMS 0.000120152 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -2.36D-05 DEPred=-1.71D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 8.4853D-01 1.5526D-01 Trust test= 1.38D+00 RLast= 5.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00461 0.01293 0.01500 0.01551 0.01693 Eigenvalues --- 0.02086 0.02093 0.02114 0.02122 0.02126 Eigenvalues --- 0.02140 0.04491 0.05812 0.06577 0.07548 Eigenvalues --- 0.08398 0.09367 0.11753 0.12532 0.12825 Eigenvalues --- 0.15989 0.15995 0.15998 0.16032 0.17351 Eigenvalues --- 0.20574 0.21987 0.22017 0.22717 0.24240 Eigenvalues --- 0.24611 0.26154 0.31571 0.32440 0.32634 Eigenvalues --- 0.33033 0.33230 0.33762 0.34889 0.34929 Eigenvalues --- 0.35009 0.35039 0.37105 0.40320 0.41103 Eigenvalues --- 0.41541 0.44718 0.45694 0.45794 0.46752 Eigenvalues --- 0.89578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.16844575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63613 -0.65047 0.01434 Iteration 1 RMS(Cart)= 0.00571970 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00004437 RMS(Int)= 0.00002120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65397 -0.00013 0.00050 0.00018 0.00069 2.65466 R2 2.64196 0.00007 -0.00004 0.00015 0.00011 2.64207 R3 2.83314 0.00005 -0.00089 -0.00013 -0.00101 2.83213 R4 2.64119 -0.00002 -0.00012 -0.00010 -0.00022 2.64096 R5 2.85195 -0.00003 -0.00093 0.00050 -0.00044 2.85152 R6 2.05469 -0.00001 -0.00007 0.00007 0.00000 2.05468 R7 2.63439 -0.00009 0.00052 -0.00033 0.00019 2.63459 R8 2.63471 -0.00002 0.00040 -0.00006 0.00034 2.63505 R9 2.05554 -0.00002 -0.00006 0.00003 -0.00003 2.05551 R10 2.63789 -0.00004 -0.00065 0.00012 -0.00053 2.63736 R11 2.05305 -0.00002 0.00010 -0.00007 0.00003 2.05308 R12 2.05299 -0.00001 0.00013 -0.00006 0.00007 2.05306 R13 2.81190 -0.00102 0.00071 -0.00101 -0.00030 2.81160 R14 3.17739 0.00002 0.00086 0.00003 0.00087 3.17826 R15 3.52397 0.00025 0.00354 0.00111 0.00467 3.52864 R16 2.74679 0.00022 0.00100 0.00006 0.00103 2.74783 R17 2.07631 -0.00005 0.00035 -0.00024 0.00011 2.07642 R18 2.06902 -0.00010 0.00042 -0.00025 0.00017 2.06920 R19 2.07266 0.00005 0.00012 -0.00010 0.00002 2.07268 R20 2.06718 -0.00004 -0.00013 0.00003 -0.00011 2.06708 A1 2.08616 -0.00007 -0.00054 -0.00012 -0.00066 2.08550 A2 2.06836 0.00005 0.00042 0.00083 0.00124 2.06960 A3 2.12637 0.00002 -0.00005 -0.00068 -0.00072 2.12565 A4 2.08654 0.00002 0.00014 -0.00023 -0.00008 2.08646 A5 2.10527 0.00002 0.00056 0.00131 0.00183 2.10710 A6 2.09108 -0.00003 -0.00065 -0.00108 -0.00171 2.08937 A7 2.08209 -0.00002 0.00000 -0.00003 -0.00002 2.08206 A8 2.10521 0.00008 0.00035 0.00030 0.00065 2.10586 A9 2.09588 -0.00005 -0.00036 -0.00027 -0.00063 2.09526 A10 2.10494 0.00004 0.00016 0.00026 0.00041 2.10535 A11 2.08594 -0.00001 0.00035 -0.00016 0.00019 2.08613 A12 2.09230 -0.00002 -0.00051 -0.00009 -0.00060 2.09170 A13 2.09177 -0.00003 -0.00014 -0.00003 -0.00017 2.09160 A14 2.09255 0.00001 0.00012 -0.00017 -0.00005 2.09250 A15 2.09874 0.00002 0.00002 0.00018 0.00020 2.09894 A16 2.09102 -0.00003 0.00001 -0.00019 -0.00018 2.09084 A17 2.09332 0.00000 0.00015 -0.00018 -0.00003 2.09330 A18 2.09874 0.00003 -0.00017 0.00038 0.00021 2.09895 A19 1.95889 -0.00004 -0.00042 -0.00006 -0.00046 1.95843 A20 1.85344 0.00004 0.00061 0.00042 0.00104 1.85448 A21 1.64138 -0.00014 -0.00190 -0.00126 -0.00323 1.63815 A22 2.14354 0.00010 -0.00245 -0.00024 -0.00283 2.14072 A23 2.04026 -0.00003 0.00075 0.00032 0.00098 2.04124 A24 1.92092 0.00007 -0.00073 0.00131 0.00061 1.92153 A25 1.92429 -0.00001 -0.00065 0.00019 -0.00044 1.92385 A26 1.82520 -0.00007 -0.00087 -0.00155 -0.00241 1.82279 A27 1.86266 0.00010 0.00108 0.00011 0.00123 1.86389 A28 1.88249 -0.00007 0.00046 -0.00055 -0.00010 1.88239 A29 1.90010 0.00006 -0.00188 0.00043 -0.00147 1.89863 A30 1.98775 0.00004 0.00109 0.00052 0.00161 1.98936 A31 1.96058 -0.00002 0.00057 -0.00002 0.00056 1.96114 A32 1.83393 -0.00004 -0.00233 -0.00126 -0.00358 1.83035 A33 1.87200 0.00004 0.00197 0.00103 0.00302 1.87502 A34 1.90179 -0.00008 0.00044 -0.00073 -0.00029 1.90150 D1 0.01419 0.00000 -0.00001 0.00031 0.00029 0.01447 D2 3.12929 -0.00001 0.00204 0.00034 0.00239 3.13168 D3 3.08429 0.00001 -0.00263 0.00085 -0.00180 3.08250 D4 -0.08378 0.00000 -0.00058 0.00088 0.00030 -0.08348 D5 3.10696 0.00000 0.00056 -0.00027 0.00029 3.10725 D6 -0.03799 0.00000 -0.00046 0.00010 -0.00035 -0.03834 D7 0.03931 -0.00001 0.00325 -0.00089 0.00236 0.04167 D8 -3.10564 -0.00001 0.00223 -0.00052 0.00172 -3.10392 D9 -0.80087 0.00001 0.00067 0.00290 0.00359 -0.79729 D10 1.23893 0.00002 -0.00284 0.00193 -0.00090 1.23803 D11 -2.87156 -0.00007 -0.00090 0.00135 0.00046 -2.87110 D12 2.26750 0.00002 -0.00203 0.00348 0.00146 2.26896 D13 -1.97587 0.00003 -0.00554 0.00252 -0.00303 -1.97891 D14 0.19682 -0.00006 -0.00360 0.00193 -0.00167 0.19515 D15 0.01737 0.00000 0.00019 0.00003 0.00023 0.01760 D16 -3.12150 -0.00002 0.00061 -0.00066 -0.00005 -3.12156 D17 -3.09796 0.00001 -0.00186 -0.00004 -0.00190 -3.09986 D18 0.04635 -0.00001 -0.00145 -0.00073 -0.00218 0.04417 D19 0.55547 -0.00011 -0.00484 -0.00969 -0.01456 0.54091 D20 -1.52245 -0.00005 -0.00364 -0.00889 -0.01254 -1.53499 D21 2.68616 -0.00001 -0.00335 -0.00915 -0.01252 2.67363 D22 -2.61268 -0.00012 -0.00277 -0.00964 -0.01243 -2.62511 D23 1.59259 -0.00006 -0.00157 -0.00884 -0.01041 1.58218 D24 -0.48199 -0.00002 -0.00128 -0.00910 -0.01040 -0.49239 D25 0.03009 -0.00001 0.00075 -0.00085 -0.00011 0.02999 D26 -3.12686 -0.00001 0.00068 -0.00063 0.00005 -3.12681 D27 -3.11488 -0.00001 -0.00027 -0.00048 -0.00075 -3.11563 D28 0.01135 -0.00001 -0.00034 -0.00025 -0.00059 0.01076 D29 -0.02543 -0.00001 0.00008 -0.00078 -0.00070 -0.02612 D30 3.13319 0.00000 0.00020 -0.00004 0.00016 3.13335 D31 3.11344 0.00001 -0.00033 -0.00009 -0.00042 3.11302 D32 -0.01113 0.00002 -0.00021 0.00066 0.00044 -0.01068 D33 0.00171 0.00001 -0.00055 0.00119 0.00064 0.00235 D34 -3.12448 0.00001 -0.00048 0.00096 0.00048 -3.12400 D35 3.12621 0.00000 -0.00067 0.00044 -0.00023 3.12599 D36 0.00003 0.00000 -0.00060 0.00021 -0.00039 -0.00036 D37 1.16896 -0.00008 -0.01101 -0.00960 -0.02061 1.14835 D38 -0.73916 -0.00006 -0.01072 -0.00949 -0.02018 -0.75934 D39 -0.89312 0.00003 0.00543 0.00082 0.00626 -0.88686 D40 -3.02877 -0.00003 0.00649 0.00070 0.00719 -3.02158 D41 1.23234 0.00006 0.00621 0.00166 0.00788 1.24021 D42 1.10625 -0.00006 0.00445 0.00041 0.00485 1.11110 D43 -1.02940 -0.00011 0.00552 0.00029 0.00579 -1.02361 D44 -3.05147 -0.00002 0.00523 0.00125 0.00647 -3.04500 D45 0.01409 0.00018 0.01197 0.01457 0.02653 0.04063 D46 2.14270 0.00020 0.01085 0.01527 0.02609 2.16879 D47 -2.14834 0.00014 0.01142 0.01401 0.02542 -2.12292 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.027962 0.001800 NO RMS Displacement 0.005723 0.001200 NO Predicted change in Energy=-1.128720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555070 -0.455521 0.649507 2 6 0 -0.734277 0.791165 0.027347 3 1 0 -1.446250 -2.361085 1.095776 4 6 0 -1.599318 -1.385161 0.641525 5 6 0 -1.959089 1.090926 -0.575223 6 6 0 -3.008710 0.173425 -0.545759 7 6 0 -2.827950 -1.069210 0.063310 8 1 0 -2.091312 2.048899 -1.073181 9 1 0 -3.958327 0.421965 -1.011393 10 1 0 -3.635842 -1.795495 0.075837 11 16 0 2.102783 -0.318808 -0.022875 12 8 0 1.695379 -0.942210 -1.310915 13 8 0 1.735378 1.321454 0.033816 14 6 0 0.369465 1.820094 0.030303 15 1 0 0.302776 2.442696 0.933225 16 1 0 0.275377 2.478756 -0.839337 17 6 0 0.790615 -0.784581 1.221303 18 1 0 1.043151 -0.214375 2.123574 19 1 0 0.903431 -1.851907 1.432478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404786 0.000000 3 H 2.150473 3.403693 0.000000 4 C 1.398123 2.421136 1.087291 0.000000 5 C 2.421308 1.397538 3.869318 2.782250 0.000000 6 C 2.800819 2.425510 3.399950 2.413549 1.394410 7 C 2.426154 2.801027 2.154999 1.394164 2.414297 8 H 3.405849 2.152812 4.956656 3.869759 1.087730 9 H 3.887252 3.407314 4.300705 3.400407 2.152837 10 H 3.408194 3.887446 2.480823 2.153093 3.401000 11 S 2.744990 3.046879 4.244751 3.909487 4.334887 12 O 3.024011 3.270896 4.204188 3.855289 4.246177 13 O 2.963590 2.525954 4.981125 4.337657 3.751421 14 C 2.533101 1.508957 4.681272 3.810952 2.514063 15 H 3.035795 2.150267 5.114863 4.284336 3.036236 16 H 3.393564 2.149071 5.489328 4.542827 2.643609 17 C 1.498699 2.496758 2.739469 2.531525 3.782315 18 H 2.187540 2.926522 3.444103 3.248053 4.242730 19 H 2.165679 3.412083 2.427680 2.665935 4.570027 6 7 8 9 10 6 C 0.000000 7 C 1.395630 0.000000 8 H 2.153414 3.399537 0.000000 9 H 1.086443 2.157857 2.477191 0.000000 10 H 2.157851 1.086433 4.299439 2.490621 0.000000 11 S 5.161692 4.988252 4.929464 6.185707 5.926396 12 O 4.894748 4.729178 4.831385 5.823666 5.574325 13 O 4.915307 5.151709 4.049466 5.858312 6.210245 14 C 3.802030 4.309597 2.706558 4.665799 5.396021 15 H 4.278191 4.784525 3.148396 5.101165 5.848939 16 H 4.023179 4.799320 2.416749 4.710015 5.865526 17 C 4.298274 3.809983 4.647447 5.384528 4.682688 18 H 4.867577 4.467757 5.016623 5.936980 5.346601 19 H 4.829104 4.050979 5.519339 5.897431 4.738001 11 12 13 14 15 11 S 0.000000 12 O 1.487836 0.000000 13 O 1.681862 2.633263 0.000000 14 C 2.753565 3.344732 1.454088 0.000000 15 H 3.432209 4.293378 2.029401 1.098794 0.000000 16 H 3.439823 3.733872 2.057509 1.094971 1.773141 17 C 1.867273 2.693617 2.595782 2.894853 3.276628 18 H 2.396033 3.570835 2.684220 2.995780 3.004183 19 H 2.430410 2.996821 3.566316 3.966712 4.365049 16 17 18 19 16 H 0.000000 17 C 3.893722 0.000000 18 H 4.076920 1.096814 0.000000 19 H 4.930541 1.093850 1.782876 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 0.523901 -0.560076 -0.526616 2 6 0 0.632483 0.803047 -0.204856 3 1 0 1.524694 -2.463322 -0.551154 4 6 0 1.622205 -1.402927 -0.331480 5 6 0 1.841556 1.300359 0.289043 6 6 0 2.944211 0.461161 0.444858 7 6 0 2.833933 -0.895155 0.134971 8 1 0 1.919669 2.351982 0.555769 9 1 0 3.880643 0.862072 0.822647 10 1 0 3.683931 -1.558325 0.269311 11 16 0 -2.132218 -0.426464 0.153202 12 8 0 -1.678354 -0.718591 1.539682 13 8 0 -1.864575 1.176775 -0.278831 14 6 0 -0.531140 1.740205 -0.416196 15 1 0 -0.508830 2.145520 -1.437260 16 1 0 -0.470286 2.582539 0.280750 17 6 0 -0.803828 -1.085807 -0.981415 18 1 0 -1.096999 -0.749463 -1.983376 19 1 0 -0.853830 -2.177892 -0.944576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9710826 0.7830572 0.6640694 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 709.0216848527 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= 4.11D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001794 -0.000199 -0.000555 Ang= 0.22 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) = -858.246834126 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000172485 0.000222670 -0.000293391 2 6 0.000032780 -0.000432124 0.000187672 3 1 0.000034240 -0.000004764 -0.000018710 4 6 -0.000260986 0.000066547 -0.000012078 5 6 -0.000237243 -0.000091655 0.000058518 6 6 0.000076971 0.000232428 -0.000076101 7 6 0.000110672 -0.000178903 0.000169681 8 1 0.000026375 0.000014065 0.000021052 9 1 0.000028670 0.000002621 0.000013093 10 1 0.000043560 0.000009215 -0.000004864 11 16 -0.000500585 -0.000260251 -0.000709343 12 8 0.000315941 0.000338732 0.000749916 13 8 -0.000132864 -0.000305328 0.000407717 14 6 0.000257365 0.000327742 -0.000187473 15 1 0.000008781 0.000076271 -0.000239270 16 1 -0.000053201 -0.000117143 0.000081019 17 6 0.000482326 0.000222689 -0.000194236 18 1 -0.000076614 -0.000131634 0.000085266 19 1 0.000016296 0.000008824 -0.000038469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749916 RMS 0.000236819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878097 RMS 0.000120720 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= -1.79D-05 DEPred=-1.13D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 8.4853D-01 1.9352D-01 Trust test= 1.58D+00 RLast= 6.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.01391 0.01523 0.01591 0.01691 Eigenvalues --- 0.02087 0.02103 0.02121 0.02126 0.02132 Eigenvalues --- 0.02136 0.04480 0.05739 0.06442 0.07595 Eigenvalues --- 0.08475 0.09382 0.12045 0.12594 0.12888 Eigenvalues --- 0.15993 0.15998 0.16020 0.16058 0.17815 Eigenvalues --- 0.21209 0.22000 0.22698 0.23506 0.24519 Eigenvalues --- 0.24788 0.26193 0.31890 0.32500 0.32730 Eigenvalues --- 0.33025 0.33412 0.34815 0.34888 0.34976 Eigenvalues --- 0.35022 0.35572 0.37559 0.41026 0.41412 Eigenvalues --- 0.42116 0.44764 0.45678 0.45874 0.49906 Eigenvalues --- 0.80925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.53369029D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38731 -1.37503 -0.07174 0.05946 Iteration 1 RMS(Cart)= 0.01423653 RMS(Int)= 0.00023413 Iteration 2 RMS(Cart)= 0.00025629 RMS(Int)= 0.00009585 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65466 -0.00028 0.00079 0.00003 0.00081 2.65547 R2 2.64207 0.00005 0.00017 0.00028 0.00045 2.64252 R3 2.83213 0.00020 -0.00115 -0.00009 -0.00117 2.83097 R4 2.64096 0.00006 -0.00028 0.00032 0.00002 2.64099 R5 2.85152 0.00021 -0.00061 0.00032 -0.00034 2.85117 R6 2.05468 0.00000 -0.00004 0.00005 0.00001 2.05469 R7 2.63459 -0.00018 0.00019 -0.00008 0.00013 2.63472 R8 2.63505 -0.00016 0.00040 -0.00020 0.00021 2.63527 R9 2.05551 0.00000 -0.00008 0.00010 0.00002 2.05553 R10 2.63736 0.00013 -0.00078 0.00012 -0.00064 2.63672 R11 2.05308 -0.00003 0.00001 0.00004 0.00005 2.05313 R12 2.05306 -0.00004 0.00007 0.00002 0.00009 2.05315 R13 2.81160 -0.00088 -0.00067 -0.00077 -0.00144 2.81016 R14 3.17826 -0.00019 0.00107 -0.00030 0.00073 3.17898 R15 3.52864 -0.00030 0.00622 -0.00023 0.00607 3.53470 R16 2.74783 -0.00006 0.00157 -0.00042 0.00106 2.74889 R17 2.07642 -0.00015 0.00007 -0.00011 -0.00003 2.07639 R18 2.06920 -0.00013 0.00006 0.00046 0.00052 2.06971 R19 2.07268 -0.00002 0.00011 -0.00008 0.00003 2.07271 R20 2.06708 -0.00001 -0.00023 0.00022 -0.00001 2.06707 A1 2.08550 0.00003 -0.00100 -0.00030 -0.00130 2.08420 A2 2.06960 -0.00004 0.00181 0.00176 0.00346 2.07306 A3 2.12565 0.00002 -0.00097 -0.00139 -0.00225 2.12340 A4 2.08646 -0.00001 -0.00011 -0.00020 -0.00026 2.08620 A5 2.10710 0.00004 0.00245 0.00249 0.00472 2.11181 A6 2.08937 -0.00003 -0.00228 -0.00226 -0.00438 2.08500 A7 2.08206 -0.00004 -0.00010 -0.00035 -0.00044 2.08162 A8 2.10586 0.00002 0.00101 0.00044 0.00142 2.10728 A9 2.09526 0.00001 -0.00091 -0.00008 -0.00098 2.09428 A10 2.10535 0.00002 0.00064 0.00043 0.00103 2.10638 A11 2.08613 -0.00005 0.00019 -0.00015 0.00007 2.08620 A12 2.09170 0.00002 -0.00083 -0.00028 -0.00109 2.09061 A13 2.09160 -0.00003 -0.00029 -0.00019 -0.00047 2.09113 A14 2.09250 0.00000 0.00000 -0.00002 -0.00002 2.09247 A15 2.09894 0.00002 0.00027 0.00022 0.00049 2.09943 A16 2.09084 -0.00004 -0.00028 -0.00016 -0.00043 2.09041 A17 2.09330 0.00000 0.00000 0.00003 0.00003 2.09333 A18 2.09895 0.00004 0.00028 0.00012 0.00040 2.09935 A19 1.95843 0.00001 -0.00048 0.00001 -0.00043 1.95800 A20 1.85448 0.00011 0.00170 0.00080 0.00252 1.85700 A21 1.63815 -0.00006 -0.00439 -0.00098 -0.00567 1.63248 A22 2.14072 0.00016 -0.00346 -0.00091 -0.00495 2.13576 A23 2.04124 -0.00012 0.00141 0.00058 0.00154 2.04277 A24 1.92153 0.00008 0.00074 0.00023 0.00109 1.92262 A25 1.92385 -0.00001 -0.00077 -0.00070 -0.00138 1.92247 A26 1.82279 -0.00002 -0.00301 -0.00139 -0.00430 1.81849 A27 1.86389 0.00015 0.00194 0.00115 0.00328 1.86716 A28 1.88239 -0.00007 -0.00050 0.00011 -0.00041 1.88198 A29 1.89863 0.00010 -0.00162 0.00072 -0.00093 1.89770 A30 1.98936 -0.00007 0.00217 0.00003 0.00217 1.99153 A31 1.96114 0.00000 0.00059 -0.00031 0.00031 1.96144 A32 1.83035 0.00006 -0.00444 -0.00099 -0.00543 1.82492 A33 1.87502 -0.00006 0.00398 0.00067 0.00468 1.87969 A34 1.90150 -0.00003 -0.00085 -0.00012 -0.00096 1.90054 D1 0.01447 0.00000 0.00066 -0.00068 -0.00003 0.01444 D2 3.13168 0.00000 0.00345 0.00090 0.00439 3.13607 D3 3.08250 0.00002 -0.00178 0.00036 -0.00144 3.08106 D4 -0.08348 0.00001 0.00101 0.00195 0.00298 -0.08050 D5 3.10725 -0.00001 0.00037 0.00037 0.00074 3.10799 D6 -0.03834 -0.00001 -0.00080 0.00060 -0.00020 -0.03854 D7 0.04167 -0.00003 0.00277 -0.00084 0.00194 0.04361 D8 -3.10392 -0.00002 0.00160 -0.00062 0.00100 -3.10292 D9 -0.79729 0.00000 0.00485 0.00581 0.01072 -0.78657 D10 1.23803 0.00010 -0.00047 0.00508 0.00462 1.24265 D11 -2.87110 0.00001 0.00061 0.00469 0.00532 -2.86578 D12 2.26896 0.00002 0.00236 0.00693 0.00933 2.27829 D13 -1.97891 0.00012 -0.00296 0.00620 0.00323 -1.97568 D14 0.19515 0.00002 -0.00188 0.00581 0.00393 0.19908 D15 0.01760 0.00001 0.00026 0.00001 0.00028 0.01788 D16 -3.12156 -0.00001 -0.00031 0.00051 0.00021 -3.12135 D17 -3.09986 0.00001 -0.00258 -0.00162 -0.00420 -3.10406 D18 0.04417 -0.00001 -0.00315 -0.00112 -0.00428 0.03989 D19 0.54091 -0.00014 -0.02047 -0.01761 -0.03817 0.50274 D20 -1.53499 -0.00009 -0.01806 -0.01635 -0.03441 -1.56940 D21 2.67363 -0.00005 -0.01743 -0.01620 -0.03372 2.63991 D22 -2.62511 -0.00014 -0.01764 -0.01599 -0.03369 -2.65880 D23 1.58218 -0.00009 -0.01523 -0.01474 -0.02994 1.55224 D24 -0.49239 -0.00005 -0.01460 -0.01458 -0.02925 -0.52163 D25 0.02999 0.00001 0.00001 0.00015 0.00016 0.03015 D26 -3.12681 -0.00001 0.00015 -0.00021 -0.00007 -3.12688 D27 -3.11563 0.00001 -0.00117 0.00037 -0.00078 -3.11642 D28 0.01076 0.00000 -0.00103 0.00001 -0.00102 0.00974 D29 -0.02612 0.00000 -0.00107 0.00074 -0.00034 -0.02646 D30 3.13335 0.00000 0.00031 -0.00010 0.00020 3.13356 D31 3.11302 0.00001 -0.00049 0.00023 -0.00026 3.11277 D32 -0.01068 0.00001 0.00088 -0.00060 0.00028 -0.01040 D33 0.00235 0.00000 0.00093 -0.00081 0.00012 0.00246 D34 -3.12400 0.00001 0.00080 -0.00045 0.00035 -3.12364 D35 3.12599 0.00000 -0.00044 0.00002 -0.00043 3.12556 D36 -0.00036 0.00001 -0.00058 0.00038 -0.00019 -0.00055 D37 1.14835 0.00005 -0.02697 -0.01509 -0.04208 1.10627 D38 -0.75934 -0.00005 -0.02674 -0.01553 -0.04218 -0.80151 D39 -0.88686 -0.00006 0.00758 -0.00042 0.00714 -0.87972 D40 -3.02158 -0.00006 0.00840 -0.00027 0.00815 -3.01343 D41 1.24021 -0.00003 0.00970 0.00004 0.00977 1.24998 D42 1.11110 -0.00004 0.00588 -0.00058 0.00521 1.11632 D43 -1.02361 -0.00004 0.00671 -0.00044 0.00622 -1.01739 D44 -3.04500 -0.00001 0.00801 -0.00013 0.00783 -3.03717 D45 0.04063 0.00014 0.03593 0.02479 0.06067 0.10130 D46 2.16879 0.00015 0.03547 0.02438 0.05976 2.22855 D47 -2.12292 0.00012 0.03438 0.02437 0.05873 -2.06419 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.065927 0.001800 NO RMS Displacement 0.014234 0.001200 NO Predicted change in Energy=-1.937878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554046 -0.458196 0.651147 2 6 0 -0.732750 0.789476 0.029853 3 1 0 -1.448833 -2.362264 1.096311 4 6 0 -1.600346 -1.385877 0.642521 5 6 0 -1.957961 1.090437 -0.571334 6 6 0 -3.009176 0.174593 -0.541869 7 6 0 -2.829401 -1.068474 0.065840 8 1 0 -2.090038 2.048727 -1.068741 9 1 0 -3.958623 0.425003 -1.006909 10 1 0 -3.637872 -1.794183 0.078524 11 16 0 2.105420 -0.313788 -0.018889 12 8 0 1.696939 -0.912541 -1.317357 13 8 0 1.736962 1.325271 0.068703 14 6 0 0.369614 1.819603 0.024007 15 1 0 0.288005 2.466543 0.908382 16 1 0 0.287926 2.454554 -0.864659 17 6 0 0.790016 -0.794096 1.221163 18 1 0 1.046016 -0.230814 2.126819 19 1 0 0.900356 -1.862946 1.425809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405214 0.000000 3 H 2.150416 3.403465 0.000000 4 C 1.398359 2.420794 1.087296 0.000000 5 C 2.421508 1.397550 3.867997 2.780911 0.000000 6 C 2.802029 2.426327 3.399109 2.413016 1.394522 7 C 2.427398 2.801646 2.154467 1.394232 2.413772 8 H 3.406163 2.152871 4.955344 3.868426 1.087739 9 H 3.888487 3.407928 4.300167 3.400203 2.152946 10 H 3.409214 3.888110 2.480020 2.153212 3.400802 11 S 2.746373 3.045451 4.251192 3.914018 4.334525 12 O 3.024628 3.258101 4.221773 3.864874 4.234001 13 O 2.961202 2.527461 4.980279 4.337881 3.757292 14 C 2.536695 1.508774 4.684506 3.812925 2.510720 15 H 3.054393 2.150885 5.135104 4.298568 3.021189 16 H 3.389793 2.148119 5.483016 4.537188 2.644024 17 C 1.498083 2.499147 2.736272 2.529597 3.783634 18 H 2.188495 2.932962 3.439375 3.246620 4.248483 19 H 2.165343 3.413367 2.424165 2.663577 4.569577 6 7 8 9 10 6 C 0.000000 7 C 1.395293 0.000000 8 H 2.152856 3.398658 0.000000 9 H 1.086471 2.157871 2.476270 0.000000 10 H 2.157829 1.086481 4.298833 2.491151 0.000000 11 S 5.164408 4.992913 4.928036 6.188264 5.931817 12 O 4.891907 4.735536 4.813742 5.819861 5.584441 13 O 4.921654 5.155743 4.057474 5.865757 6.214493 14 C 3.800328 4.310038 2.701200 4.662760 5.396514 15 H 4.269386 4.787947 3.120684 5.086263 5.852773 16 H 4.021604 4.795340 2.420962 4.708767 5.861165 17 C 4.298895 3.809230 4.649733 5.385172 4.681025 18 H 4.871429 4.468575 5.024216 5.941107 5.345881 19 H 4.827811 4.048677 5.519640 5.895974 4.734493 11 12 13 14 15 11 S 0.000000 12 O 1.487071 0.000000 13 O 1.682246 2.632597 0.000000 14 C 2.750677 3.320491 1.454648 0.000000 15 H 3.448633 4.284532 2.026582 1.098777 0.000000 16 H 3.417943 3.677986 2.060618 1.095246 1.773081 17 C 1.870484 2.698263 2.591638 2.905399 3.313851 18 H 2.394428 3.570827 2.671076 3.013892 3.055307 19 H 2.437052 3.010444 3.564601 3.975916 4.403087 16 17 18 19 16 H 0.000000 17 C 3.893132 0.000000 18 H 4.090824 1.096830 0.000000 19 H 4.925660 1.093845 1.782271 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 0.524608 -0.565802 -0.522028 2 6 0 0.629773 0.799588 -0.206946 3 1 0 1.533431 -2.464817 -0.539564 4 6 0 1.627104 -1.403066 -0.324799 5 6 0 1.838599 1.302637 0.281753 6 6 0 2.944944 0.468408 0.439092 7 6 0 2.838533 -0.889450 0.136201 8 1 0 1.914372 2.355680 0.543544 9 1 0 3.880609 0.874738 0.813051 10 1 0 3.690825 -1.549487 0.271804 11 16 0 -2.133057 -0.428954 0.156684 12 8 0 -1.677099 -0.688014 1.548219 13 8 0 -1.868934 1.164962 -0.311955 14 6 0 -0.534985 1.736379 -0.412279 15 1 0 -0.501443 2.166425 -1.422846 16 1 0 -0.485978 2.562256 0.305418 17 6 0 -0.800382 -1.102662 -0.969727 18 1 0 -1.098696 -0.778759 -1.974282 19 1 0 -0.845105 -2.194541 -0.921788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9749461 0.7820413 0.6639598 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 708.9921370940 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= 4.12D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004134 0.000060 -0.000709 Ang= 0.48 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) = -858.246866943 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000646716 0.000413348 -0.000558870 2 6 0.000005580 -0.000896924 0.000261339 3 1 0.000095341 -0.000024998 -0.000039088 4 6 -0.000453103 0.000050669 0.000099656 5 6 -0.000539117 -0.000195950 0.000058015 6 6 0.000219269 0.000509072 -0.000148378 7 6 0.000247332 -0.000390624 0.000306605 8 1 0.000087429 0.000042216 -0.000000531 9 1 0.000040130 0.000005668 0.000036258 10 1 0.000073063 0.000028645 0.000001525 11 16 -0.001079418 0.000084877 0.000638106 12 8 0.000181122 -0.000059959 0.000050140 13 8 -0.000503323 -0.000287124 0.000208044 14 6 0.001045669 0.000640294 -0.000038478 15 1 -0.000016808 -0.000003636 -0.000356414 16 1 -0.000013634 -0.000182073 0.000132890 17 6 0.001467321 0.000502486 -0.000417946 18 1 -0.000289376 -0.000187066 0.000047401 19 1 0.000079240 -0.000048921 -0.000280273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467321 RMS 0.000407396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124292 RMS 0.000195841 Search for a local minimum. Step number 7 out of a maximum of 111 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 1 2 3 4 5 6 7 DE= -3.28D-05 DEPred=-1.94D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4369D-01 Trust test= 1.69D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.01412 0.01526 0.01542 0.01687 Eigenvalues --- 0.02087 0.02105 0.02121 0.02124 0.02130 Eigenvalues --- 0.02148 0.04468 0.05757 0.06462 0.07606 Eigenvalues --- 0.08610 0.09405 0.12230 0.12576 0.12908 Eigenvalues --- 0.15996 0.15998 0.16038 0.16080 0.17803 Eigenvalues --- 0.20656 0.22000 0.22683 0.24007 0.24578 Eigenvalues --- 0.25656 0.26850 0.31990 0.32527 0.32789 Eigenvalues --- 0.33014 0.33435 0.34886 0.34897 0.34993 Eigenvalues --- 0.35025 0.36615 0.37776 0.40862 0.41415 Eigenvalues --- 0.43940 0.44753 0.45674 0.45898 0.57571 Eigenvalues --- 0.87659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.53538274D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.66694 6.31304 -4.87923 0.00913 0.22400 Iteration 1 RMS(Cart)= 0.01387936 RMS(Int)= 0.00036381 Iteration 2 RMS(Cart)= 0.00025221 RMS(Int)= 0.00029473 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65547 -0.00047 0.00100 0.00013 0.00112 2.65659 R2 2.64252 0.00003 -0.00014 0.00063 0.00047 2.64298 R3 2.83097 0.00043 -0.00137 -0.00065 -0.00178 2.82919 R4 2.64099 0.00013 -0.00092 0.00086 -0.00011 2.64088 R5 2.85117 0.00065 -0.00105 -0.00015 -0.00135 2.84982 R6 2.05469 0.00002 -0.00013 0.00014 0.00000 2.05469 R7 2.63472 -0.00035 0.00016 0.00011 0.00032 2.63504 R8 2.63527 -0.00032 0.00079 -0.00040 0.00042 2.63568 R9 2.05553 0.00003 -0.00031 0.00029 -0.00002 2.05551 R10 2.63672 0.00036 -0.00129 0.00040 -0.00081 2.63592 R11 2.05313 -0.00005 -0.00010 0.00017 0.00008 2.05321 R12 2.05315 -0.00007 0.00003 0.00011 0.00014 2.05329 R13 2.81016 -0.00007 -0.00030 -0.00252 -0.00282 2.80733 R14 3.17898 -0.00034 0.00192 -0.00101 0.00076 3.17974 R15 3.53470 -0.00112 0.00900 -0.00054 0.00869 3.54339 R16 2.74889 -0.00057 0.00313 -0.00093 0.00191 2.75079 R17 2.07639 -0.00029 0.00011 0.00011 0.00021 2.07660 R18 2.06971 -0.00021 -0.00094 0.00161 0.00067 2.07039 R19 2.07271 -0.00012 0.00031 0.00001 0.00032 2.07302 R20 2.06707 0.00000 -0.00073 0.00078 0.00005 2.06712 A1 2.08420 0.00020 -0.00100 -0.00072 -0.00173 2.08247 A2 2.07306 -0.00022 0.00016 0.00368 0.00355 2.07661 A3 2.12340 0.00002 0.00053 -0.00278 -0.00195 2.12145 A4 2.08620 -0.00007 0.00001 -0.00013 0.00003 2.08623 A5 2.11181 0.00008 0.00005 0.00478 0.00415 2.11597 A6 2.08500 -0.00001 -0.00002 -0.00457 -0.00410 2.08089 A7 2.08162 -0.00004 0.00035 -0.00070 -0.00032 2.08131 A8 2.10728 -0.00007 0.00091 0.00078 0.00162 2.10889 A9 2.09428 0.00011 -0.00127 -0.00008 -0.00131 2.09297 A10 2.10638 -0.00001 0.00040 0.00075 0.00102 2.10740 A11 2.08620 -0.00009 0.00034 -0.00009 0.00032 2.08652 A12 2.09061 0.00010 -0.00074 -0.00067 -0.00134 2.08927 A13 2.09113 0.00001 -0.00015 -0.00047 -0.00061 2.09053 A14 2.09247 -0.00001 0.00001 -0.00002 -0.00002 2.09246 A15 2.09943 0.00001 0.00008 0.00054 0.00062 2.10005 A16 2.09041 -0.00006 -0.00026 -0.00013 -0.00035 2.09006 A17 2.09333 0.00001 -0.00008 0.00004 -0.00007 2.09326 A18 2.09935 0.00006 0.00035 0.00007 0.00040 2.09975 A19 1.95800 0.00006 -0.00062 0.00033 -0.00016 1.95784 A20 1.85700 0.00012 0.00138 0.00172 0.00313 1.86013 A21 1.63248 0.00012 -0.00438 -0.00198 -0.00732 1.62516 A22 2.13576 0.00017 -0.00200 -0.00200 -0.00581 2.12995 A23 2.04277 -0.00018 0.00187 0.00010 0.00055 2.04333 A24 1.92262 0.00009 0.00091 0.00048 0.00179 1.92441 A25 1.92247 -0.00001 -0.00009 -0.00115 -0.00096 1.92151 A26 1.81849 0.00000 -0.00235 -0.00247 -0.00450 1.81399 A27 1.86716 0.00017 0.00068 0.00231 0.00356 1.87072 A28 1.88198 -0.00007 -0.00138 0.00081 -0.00064 1.88134 A29 1.89770 0.00017 -0.00285 0.00108 -0.00185 1.89585 A30 1.99153 -0.00022 0.00311 -0.00039 0.00265 1.99418 A31 1.96144 0.00001 0.00110 -0.00027 0.00091 1.96236 A32 1.82492 0.00016 -0.00450 -0.00180 -0.00631 1.81861 A33 1.87969 -0.00018 0.00454 0.00193 0.00655 1.88624 A34 1.90054 0.00006 -0.00167 -0.00047 -0.00211 1.89842 D1 0.01444 0.00000 0.00240 -0.00214 0.00022 0.01466 D2 3.13607 0.00002 0.00341 0.00225 0.00576 -3.14136 D3 3.08106 0.00001 -0.00202 0.00025 -0.00185 3.07921 D4 -0.08050 0.00003 -0.00101 0.00463 0.00368 -0.07682 D5 3.10799 -0.00004 -0.00026 0.00127 0.00101 3.10900 D6 -0.03854 -0.00002 -0.00231 0.00186 -0.00044 -0.03898 D7 0.04361 -0.00004 0.00434 -0.00148 0.00289 0.04650 D8 -3.10292 -0.00002 0.00229 -0.00089 0.00145 -3.10147 D9 -0.78657 0.00003 -0.00200 0.01118 0.00934 -0.77723 D10 1.24265 0.00022 -0.00761 0.00942 0.00182 1.24447 D11 -2.86578 0.00014 -0.00643 0.00824 0.00184 -2.86394 D12 2.27829 0.00005 -0.00659 0.01373 0.00724 2.28553 D13 -1.97568 0.00023 -0.01221 0.01196 -0.00028 -1.97596 D14 0.19908 0.00016 -0.01103 0.01078 -0.00026 0.19882 D15 0.01788 0.00002 0.00028 -0.00032 0.00000 0.01787 D16 -3.12135 0.00001 -0.00179 0.00164 -0.00012 -3.12148 D17 -3.10406 0.00000 -0.00077 -0.00474 -0.00552 -3.10958 D18 0.03989 -0.00001 -0.00284 -0.00278 -0.00564 0.03425 D19 0.50274 -0.00020 -0.00295 -0.03501 -0.03821 0.46453 D20 -1.56940 -0.00014 -0.00187 -0.03219 -0.03404 -1.60345 D21 2.63991 -0.00011 -0.00069 -0.03277 -0.03376 2.60615 D22 -2.65880 -0.00019 -0.00191 -0.03058 -0.03264 -2.69144 D23 1.55224 -0.00013 -0.00084 -0.02776 -0.02848 1.52376 D24 -0.52163 -0.00010 0.00034 -0.02834 -0.02820 -0.54983 D25 0.03015 0.00001 -0.00049 0.00089 0.00042 0.03057 D26 -3.12688 0.00000 0.00034 -0.00051 -0.00018 -3.12706 D27 -3.11642 0.00003 -0.00255 0.00149 -0.00103 -3.11745 D28 0.00974 0.00002 -0.00172 0.00008 -0.00163 0.00811 D29 -0.02646 -0.00002 -0.00310 0.00307 -0.00004 -0.02650 D30 3.13356 -0.00002 0.00063 -0.00010 0.00052 3.13408 D31 3.11277 -0.00001 -0.00102 0.00110 0.00008 3.11284 D32 -0.01040 -0.00001 0.00271 -0.00207 0.00064 -0.00976 D33 0.00246 0.00000 0.00320 -0.00334 -0.00015 0.00231 D34 -3.12364 0.00002 0.00238 -0.00193 0.00045 -3.12319 D35 3.12556 0.00000 -0.00055 -0.00016 -0.00072 3.12483 D36 -0.00055 0.00001 -0.00137 0.00125 -0.00012 -0.00067 D37 1.10627 0.00017 -0.01449 -0.02866 -0.04315 1.06312 D38 -0.80151 -0.00003 -0.01386 -0.02972 -0.04325 -0.84476 D39 -0.87972 -0.00014 0.01048 -0.00190 0.00854 -0.87117 D40 -3.01343 -0.00006 0.01085 -0.00099 0.00993 -3.00350 D41 1.24998 -0.00013 0.01283 -0.00044 0.01249 1.26247 D42 1.11632 -0.00001 0.00860 -0.00190 0.00643 1.12274 D43 -1.01739 0.00007 0.00896 -0.00099 0.00781 -1.00958 D44 -3.03717 0.00000 0.01095 -0.00044 0.01037 -3.02680 D45 0.10130 0.00007 0.01345 0.04806 0.06136 0.16266 D46 2.22855 0.00007 0.01401 0.04686 0.06058 2.28912 D47 -2.06419 0.00007 0.01172 0.04762 0.05930 -2.00489 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.065308 0.001800 NO RMS Displacement 0.013882 0.001200 NO Predicted change in Energy=-9.553526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552893 -0.460693 0.653493 2 6 0 -0.731486 0.788135 0.033149 3 1 0 -1.451471 -2.363511 1.096495 4 6 0 -1.601085 -1.386592 0.643218 5 6 0 -1.956864 1.090206 -0.567009 6 6 0 -3.009480 0.175607 -0.538460 7 6 0 -2.830516 -1.067878 0.067649 8 1 0 -2.089143 2.048952 -1.063458 9 1 0 -3.958547 0.427709 -1.003458 10 1 0 -3.639242 -1.793422 0.079770 11 16 0 2.107476 -0.309257 -0.017258 12 8 0 1.696410 -0.882298 -1.324771 13 8 0 1.737389 1.327755 0.103263 14 6 0 0.369590 1.818499 0.018194 15 1 0 0.274828 2.489272 0.883433 16 1 0 0.300804 2.429777 -0.888421 17 6 0 0.789322 -0.803181 1.221469 18 1 0 1.050372 -0.245094 2.129101 19 1 0 0.896744 -1.872962 1.422918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405807 0.000000 3 H 2.150444 3.403227 0.000000 4 C 1.398607 2.420295 1.087297 0.000000 5 C 2.421992 1.397493 3.866630 2.779525 0.000000 6 C 2.803650 2.427177 3.398175 2.412552 1.394743 7 C 2.428879 2.802125 2.153823 1.394403 2.413169 8 H 3.406803 2.153007 4.953974 3.867029 1.087729 9 H 3.890145 3.408575 4.299551 3.400126 2.153167 10 H 3.410407 3.888658 2.478926 2.153385 3.400593 11 S 2.747799 3.044094 4.257524 3.917947 4.333541 12 O 3.025003 3.244837 4.238594 3.873083 4.220354 13 O 2.957480 2.528131 4.978030 4.336432 3.762073 14 C 2.539547 1.508059 4.687025 3.814030 2.507042 15 H 3.072505 2.151632 5.155095 4.312665 3.006928 16 H 3.385427 2.147068 5.475944 4.530758 2.644772 17 C 1.497143 2.501449 2.733387 2.527606 3.784852 18 H 2.189603 2.938638 3.437032 3.246705 4.253880 19 H 2.165171 3.415264 2.421013 2.661511 4.569820 6 7 8 9 10 6 C 0.000000 7 C 1.394867 0.000000 8 H 2.152223 3.397597 0.000000 9 H 1.086511 2.157894 2.475217 0.000000 10 H 2.157750 1.086554 4.298094 2.491739 0.000000 11 S 5.166235 4.996647 4.926185 6.189697 5.936070 12 O 4.887009 4.739866 4.794886 5.813597 5.592144 13 O 4.926664 5.158108 4.064936 5.871848 6.216949 14 C 3.798299 4.309791 2.696006 4.659489 5.396342 15 H 4.261632 4.791866 3.093966 5.072658 5.857242 16 H 4.020166 4.790910 2.426420 4.707821 5.856344 17 C 4.299567 3.808490 4.652002 5.385875 4.679341 18 H 4.875989 4.470777 5.031067 5.945995 5.346921 19 H 4.827239 4.046898 5.520779 5.895273 4.731337 11 12 13 14 15 11 S 0.000000 12 O 1.485577 0.000000 13 O 1.682646 2.631595 0.000000 14 C 2.747517 3.295195 1.455658 0.000000 15 H 3.464333 4.273704 2.024073 1.098888 0.000000 16 H 3.394892 3.620491 2.064380 1.095602 1.773044 17 C 1.875083 2.704146 2.586524 2.915005 3.349510 18 H 2.393416 3.571081 2.655158 3.029489 3.103210 19 H 2.446457 3.028312 3.562691 3.984725 4.439247 16 17 18 19 16 H 0.000000 17 C 3.891311 0.000000 18 H 4.101490 1.096997 0.000000 19 H 4.920467 1.093871 1.781082 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 0.524917 -0.571461 -0.518533 2 6 0 0.627027 0.796291 -0.210113 3 1 0 1.541910 -2.466202 -0.528053 4 6 0 1.631391 -1.403121 -0.318134 5 6 0 1.835300 1.304939 0.273973 6 6 0 2.945109 0.475446 0.433891 7 6 0 2.842404 -0.883819 0.138078 8 1 0 1.909052 2.359408 0.530508 9 1 0 3.879745 0.887046 0.804765 10 1 0 3.696650 -1.541006 0.275801 11 16 0 -2.133650 -0.431268 0.161739 12 8 0 -1.674535 -0.656574 1.556512 13 8 0 -1.872340 1.151834 -0.345020 14 6 0 -0.538815 1.731967 -0.409022 15 1 0 -0.495689 2.186530 -1.408555 16 1 0 -0.502113 2.541193 0.328643 17 6 0 -0.797017 -1.118989 -0.959147 18 1 0 -1.101943 -0.805542 -1.965216 19 1 0 -0.836114 -2.210749 -0.903623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9784921 0.7812470 0.6641763 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 709.0090537486 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= 4.12D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004205 0.000000 -0.000697 Ang= 0.49 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) = -858.246863795 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.001318889 0.000641005 -0.000904490 2 6 -0.000129732 -0.001490457 0.000366864 3 1 0.000182597 -0.000050413 -0.000064409 4 6 -0.000717398 0.000028636 0.000252861 5 6 -0.000956630 -0.000377997 0.000054754 6 6 0.000418804 0.000870388 -0.000222686 7 6 0.000443215 -0.000678891 0.000449185 8 1 0.000182739 0.000084490 -0.000032308 9 1 0.000055019 0.000008495 0.000076181 10 1 0.000113730 0.000059631 0.000016921 11 16 -0.001590428 0.000513933 0.002965914 12 8 -0.000182882 -0.000662812 -0.001307945 13 8 -0.001017408 -0.000053586 -0.000210729 14 6 0.002169468 0.001103827 0.000211125 15 1 -0.000037507 -0.000159247 -0.000523649 16 1 0.000073362 -0.000301796 0.000218101 17 6 0.002707717 0.000797012 -0.000554254 18 1 -0.000555728 -0.000219400 -0.000109528 19 1 0.000159948 -0.000112815 -0.000681908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965914 RMS 0.000830851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178452 RMS 0.000395352 Search for a local minimum. Step number 8 out of a maximum of 111 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 2 3 4 5 6 7 8 DE= 3.15D-06 DEPred=-9.55D-06 R=-3.30D-01 Trust test=-3.30D-01 RLast= 1.49D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.01071 0.01494 0.01539 0.01693 Eigenvalues --- 0.02087 0.02096 0.02110 0.02122 0.02130 Eigenvalues --- 0.02140 0.04470 0.05725 0.06451 0.07503 Eigenvalues --- 0.08509 0.09363 0.11895 0.12456 0.12914 Eigenvalues --- 0.15995 0.15998 0.16014 0.16084 0.17584 Eigenvalues --- 0.20106 0.21995 0.22217 0.22692 0.24394 Eigenvalues --- 0.24636 0.26867 0.32039 0.32544 0.32717 Eigenvalues --- 0.33007 0.33493 0.34279 0.34896 0.34955 Eigenvalues --- 0.35027 0.35096 0.37124 0.40305 0.41359 Eigenvalues --- 0.42728 0.44454 0.45784 0.45896 0.48443 Eigenvalues --- 0.80767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.08781635D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83822 -4.20317 0.00000 2.82461 -0.45967 Iteration 1 RMS(Cart)= 0.01125966 RMS(Int)= 0.00070988 Iteration 2 RMS(Cart)= 0.00007574 RMS(Int)= 0.00070721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65659 -0.00071 -0.00109 -0.00017 -0.00121 2.65538 R2 2.64298 0.00000 -0.00048 0.00104 0.00063 2.64361 R3 2.82919 0.00075 0.00118 0.00145 0.00206 2.83125 R4 2.64088 0.00022 0.00018 0.00033 0.00065 2.64153 R5 2.84982 0.00136 -0.00131 0.00271 0.00177 2.85159 R6 2.05469 0.00004 -0.00006 -0.00006 -0.00012 2.05457 R7 2.63504 -0.00060 0.00022 -0.00119 -0.00110 2.63394 R8 2.63568 -0.00053 -0.00024 -0.00056 -0.00087 2.63481 R9 2.05551 0.00007 -0.00004 -0.00005 -0.00009 2.05542 R10 2.63592 0.00064 0.00081 -0.00059 0.00002 2.63594 R11 2.05321 -0.00008 0.00003 -0.00020 -0.00017 2.05303 R12 2.05329 -0.00012 -0.00002 -0.00014 -0.00016 2.05313 R13 2.80733 0.00146 -0.00050 -0.00098 -0.00148 2.80585 R14 3.17974 -0.00044 -0.00174 0.00071 -0.00069 3.17905 R15 3.54339 -0.00218 -0.00680 0.00253 -0.00484 3.53855 R16 2.75079 -0.00129 -0.00074 -0.00098 -0.00104 2.74976 R17 2.07660 -0.00051 0.00047 -0.00134 -0.00087 2.07573 R18 2.07039 -0.00035 -0.00006 -0.00092 -0.00098 2.06941 R19 2.07302 -0.00033 0.00054 -0.00052 0.00002 2.07305 R20 2.06712 0.00000 0.00028 -0.00061 -0.00033 2.06679 A1 2.08247 0.00045 0.00106 -0.00130 -0.00023 2.08225 A2 2.07661 -0.00045 -0.00430 0.00610 0.00253 2.07914 A3 2.12145 0.00000 0.00340 -0.00453 -0.00190 2.11955 A4 2.08623 -0.00019 0.00095 -0.00124 -0.00065 2.08558 A5 2.11597 0.00013 -0.00742 0.00754 0.00176 2.11773 A6 2.08089 0.00006 0.00635 -0.00622 -0.00108 2.07981 A7 2.08131 -0.00005 0.00054 -0.00117 -0.00071 2.08059 A8 2.10889 -0.00019 -0.00168 0.00228 0.00077 2.10967 A9 2.09297 0.00024 0.00114 -0.00111 -0.00006 2.09291 A10 2.10740 -0.00004 -0.00141 0.00192 0.00081 2.10821 A11 2.08652 -0.00017 0.00025 -0.00114 -0.00104 2.08548 A12 2.08927 0.00021 0.00116 -0.00077 0.00023 2.08950 A13 2.09053 0.00006 0.00030 -0.00054 -0.00028 2.09024 A14 2.09246 -0.00004 0.00022 0.00020 0.00044 2.09290 A15 2.10005 -0.00002 -0.00048 0.00028 -0.00018 2.09986 A16 2.09006 -0.00010 0.00082 -0.00116 -0.00044 2.08962 A17 2.09326 0.00001 -0.00002 0.00030 0.00032 2.09358 A18 2.09975 0.00008 -0.00081 0.00089 0.00013 2.09988 A19 1.95784 0.00003 0.00148 -0.00389 -0.00271 1.95513 A20 1.86013 0.00009 -0.00226 0.00200 -0.00039 1.85974 A21 1.62516 0.00041 0.00622 -0.00487 0.00364 1.62880 A22 2.12995 0.00012 0.00585 -0.00596 0.00420 2.13415 A23 2.04333 -0.00020 -0.00439 0.00244 0.00145 2.04478 A24 1.92441 0.00011 -0.00126 0.00186 -0.00036 1.92404 A25 1.92151 -0.00002 0.00211 -0.00231 -0.00086 1.92065 A26 1.81399 -0.00001 0.00690 -0.00536 0.00079 1.81477 A27 1.87072 0.00016 -0.00337 0.00454 -0.00021 1.87051 A28 1.88134 -0.00004 0.00043 -0.00151 -0.00090 1.88044 A29 1.89585 0.00029 0.00082 0.00521 0.00623 1.90208 A30 1.99418 -0.00039 -0.00326 0.00143 -0.00163 1.99255 A31 1.96236 0.00001 0.00009 -0.00227 -0.00239 1.95997 A32 1.81861 0.00023 0.00793 -0.00517 0.00280 1.82141 A33 1.88624 -0.00037 -0.00469 0.00195 -0.00293 1.88331 A34 1.89842 0.00024 -0.00053 -0.00118 -0.00175 1.89667 D1 0.01466 0.00001 -0.00025 0.00084 0.00068 0.01534 D2 -3.14136 0.00006 -0.00398 0.00710 0.00287 -3.13849 D3 3.07921 0.00000 0.00222 0.00443 0.00684 3.08605 D4 -0.07682 0.00005 -0.00151 0.01069 0.00903 -0.06779 D5 3.10900 -0.00008 -0.00018 0.00044 0.00026 3.10926 D6 -0.03898 -0.00004 0.00022 -0.00036 -0.00017 -0.03915 D7 0.04650 -0.00005 -0.00242 -0.00373 -0.00625 0.04025 D8 -3.10147 -0.00001 -0.00202 -0.00453 -0.00669 -3.10816 D9 -0.77723 0.00010 -0.01614 0.02213 0.00561 -0.77162 D10 1.24447 0.00035 -0.00765 0.01998 0.01229 1.25676 D11 -2.86394 0.00037 -0.01092 0.01764 0.00662 -2.85732 D12 2.28553 0.00011 -0.01373 0.02596 0.01199 2.29752 D13 -1.97596 0.00035 -0.00523 0.02381 0.01867 -1.95729 D14 0.19882 0.00037 -0.00850 0.02147 0.01300 0.21181 D15 0.01787 0.00004 -0.00106 0.00138 0.00023 0.01810 D16 -3.12148 0.00003 -0.00010 -0.00071 -0.00087 -3.12234 D17 -3.10958 -0.00001 0.00292 -0.00487 -0.00193 -3.11151 D18 0.03425 -0.00002 0.00388 -0.00696 -0.00303 0.03122 D19 0.46453 -0.00029 0.05099 -0.06964 -0.01803 0.44651 D20 -1.60345 -0.00023 0.04593 -0.06570 -0.01980 -1.62324 D21 2.60615 -0.00024 0.04489 -0.06356 -0.01793 2.58821 D22 -2.69144 -0.00024 0.04713 -0.06335 -0.01584 -2.70729 D23 1.52376 -0.00018 0.04207 -0.05942 -0.01761 1.50615 D24 -0.54983 -0.00019 0.04103 -0.05727 -0.01575 -0.56558 D25 0.03057 0.00002 0.00115 -0.00239 -0.00127 0.02930 D26 -3.12706 0.00001 0.00019 -0.00016 0.00004 -3.12702 D27 -3.11745 0.00006 0.00155 -0.00320 -0.00171 -3.11916 D28 0.00811 0.00005 0.00059 -0.00096 -0.00040 0.00771 D29 -0.02650 -0.00005 0.00244 -0.00415 -0.00168 -0.02818 D30 3.13408 -0.00004 0.00023 -0.00056 -0.00030 3.13378 D31 3.11284 -0.00005 0.00148 -0.00206 -0.00058 3.11227 D32 -0.00976 -0.00003 -0.00074 0.00154 0.00080 -0.00896 D33 0.00231 0.00002 -0.00247 0.00463 0.00218 0.00449 D34 -3.12319 0.00003 -0.00152 0.00239 0.00086 -3.12232 D35 3.12483 0.00000 -0.00024 0.00101 0.00081 3.12564 D36 -0.00067 0.00002 0.00072 -0.00122 -0.00051 -0.00118 D37 1.06312 0.00032 0.06066 -0.05461 0.00611 1.06923 D38 -0.84476 0.00004 0.05997 -0.05383 0.00545 -0.83931 D39 -0.87117 -0.00019 -0.01186 -0.00020 -0.01197 -0.88314 D40 -3.00350 -0.00001 -0.01305 -0.00165 -0.01484 -3.01834 D41 1.26247 -0.00023 -0.01404 0.00134 -0.01292 1.24955 D42 1.12274 0.00000 -0.00862 -0.00566 -0.01365 1.10910 D43 -1.00958 0.00019 -0.00980 -0.00710 -0.01652 -1.02611 D44 -3.02680 -0.00004 -0.01080 -0.00411 -0.01460 -3.04139 D45 0.16266 -0.00006 -0.08459 0.09217 0.00802 0.17068 D46 2.28912 -0.00004 -0.08368 0.09198 0.00904 2.29816 D47 -2.00489 -0.00003 -0.08157 0.08973 0.00830 -1.99659 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.057905 0.001800 NO RMS Displacement 0.011256 0.001200 NO Predicted change in Energy=-4.033988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552587 -0.461660 0.647890 2 6 0 -0.732674 0.788110 0.031342 3 1 0 -1.450687 -2.364658 1.090153 4 6 0 -1.601820 -1.386901 0.639349 5 6 0 -1.961027 1.091866 -0.562648 6 6 0 -3.014219 0.178722 -0.531336 7 6 0 -2.833048 -1.066876 0.069783 8 1 0 -2.094465 2.052203 -1.055601 9 1 0 -3.965210 0.432517 -0.991237 10 1 0 -3.641976 -1.792040 0.083473 11 16 0 2.117500 -0.303935 -0.001557 12 8 0 1.727053 -0.879806 -1.313247 13 8 0 1.736778 1.331036 0.107967 14 6 0 0.369337 1.818730 0.009988 15 1 0 0.268785 2.500349 0.865458 16 1 0 0.304681 2.418503 -0.903960 17 6 0 0.789038 -0.806710 1.218582 18 1 0 1.041006 -0.260057 2.135703 19 1 0 0.895743 -1.878366 1.409216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405165 0.000000 3 H 2.150251 3.402435 0.000000 4 C 1.398940 2.419867 1.087232 0.000000 5 C 2.421270 1.397835 3.865198 2.778149 0.000000 6 C 2.803621 2.427634 3.397446 2.411752 1.394283 7 C 2.429196 2.802502 2.153210 1.393823 2.412583 8 H 3.405698 2.152638 4.952512 3.865617 1.087684 9 H 3.890024 3.409017 4.298744 3.399221 2.152946 10 H 3.410689 3.888949 2.478517 2.152991 3.399996 11 S 2.752458 3.052398 4.262671 3.926438 4.347121 12 O 3.036061 3.261920 4.251958 3.892450 4.248861 13 O 2.957443 2.529592 4.978230 4.337717 3.765726 14 C 2.541071 1.508994 4.688281 3.815446 2.507357 15 H 3.081475 2.151844 5.164820 4.319838 2.999229 16 H 3.382084 2.146877 5.471420 4.527433 2.647620 17 C 1.498234 2.503716 2.731311 2.527515 3.786849 18 H 2.189468 2.944984 3.425063 3.239350 4.256876 19 H 2.164331 3.414728 2.417439 2.659333 4.568551 6 7 8 9 10 6 C 0.000000 7 C 1.394877 0.000000 8 H 2.151914 3.397154 0.000000 9 H 1.086419 2.157716 2.475321 0.000000 10 H 2.157770 1.086469 4.297730 2.491613 0.000000 11 S 5.181521 5.009500 4.939943 6.206543 5.949222 12 O 4.920520 4.768887 4.823594 5.850447 5.622229 13 O 4.930366 5.160886 4.068463 5.876074 6.219742 14 C 3.798830 4.311098 2.694496 4.659649 5.397563 15 H 4.256653 4.793700 3.078352 5.064579 5.859194 16 H 4.021264 4.789717 2.431680 4.709960 5.854895 17 C 4.300935 3.808796 4.654017 5.387193 4.679020 18 H 4.873446 4.463998 5.036084 5.943031 5.337503 19 H 4.825469 4.044314 5.519604 5.893319 4.728207 11 12 13 14 15 11 S 0.000000 12 O 1.484792 0.000000 13 O 1.682282 2.628263 0.000000 14 C 2.749893 3.297944 1.455108 0.000000 15 H 3.468929 4.277703 2.023879 1.098428 0.000000 16 H 3.392980 3.615176 2.063368 1.095084 1.771674 17 C 1.872520 2.700994 2.588751 2.920579 3.366303 18 H 2.393459 3.570715 2.669716 3.048140 3.135233 19 H 2.441680 3.016620 3.563824 3.987914 4.456668 16 17 18 19 16 H 0.000000 17 C 3.891244 0.000000 18 H 4.117816 1.097009 0.000000 19 H 4.915610 1.093697 1.779834 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 0.527090 -0.573030 -0.508603 2 6 0 0.632968 0.795056 -0.205919 3 1 0 1.540429 -2.469522 -0.515128 4 6 0 1.633186 -1.406000 -0.309238 5 6 0 1.845007 1.302657 0.270783 6 6 0 2.953907 0.472298 0.428487 7 6 0 2.846828 -0.888181 0.139851 8 1 0 1.921612 2.358122 0.522140 9 1 0 3.891082 0.883363 0.793228 10 1 0 3.700158 -1.546616 0.276615 11 16 0 -2.141385 -0.426964 0.150131 12 8 0 -1.702695 -0.654239 1.550311 13 8 0 -1.866676 1.156277 -0.347822 14 6 0 -0.532231 1.734132 -0.399595 15 1 0 -0.483383 2.200494 -1.392905 16 1 0 -0.497321 2.534562 0.346931 17 6 0 -0.795135 -1.121987 -0.950272 18 1 0 -1.090056 -0.822107 -1.963447 19 1 0 -0.835122 -2.212843 -0.882397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842906 0.7780152 0.6606203 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 708.5890415061 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= 4.11D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000304 0.001180 0.001100 Ang= 0.19 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) = -858.246915490 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.001008144 0.000410610 -0.000723413 2 6 0.000222545 -0.001363554 0.000146253 3 1 0.000172154 -0.000107898 -0.000043887 4 6 -0.000338712 -0.000099815 0.000434531 5 6 -0.000663884 -0.000045791 0.000089485 6 6 0.000358479 0.000735879 -0.000361902 7 6 0.000247754 -0.000594776 0.000440944 8 1 0.000118378 0.000116814 -0.000099149 9 1 0.000011946 0.000068937 0.000048056 10 1 0.000080167 0.000014675 0.000016673 11 16 -0.001771421 0.001073769 0.002920669 12 8 -0.000372901 -0.001254330 -0.002078044 13 8 -0.000938121 0.000164425 0.000513212 14 6 0.001894861 0.000556002 0.000166348 15 1 0.000034875 -0.000075024 -0.000253266 16 1 0.000009822 -0.000127147 -0.000129223 17 6 0.002212818 0.000829773 -0.000333759 18 1 -0.000491319 -0.000041771 -0.000149244 19 1 0.000220702 -0.000260778 -0.000604285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920669 RMS 0.000799184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419652 RMS 0.000417031 Search for a local minimum. Step number 9 out of a maximum of 111 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 2 3 4 5 6 7 8 9 DE= -5.17D-05 DEPred=-4.03D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 4.2426D-01 2.0431D-01 Trust test= 1.28D+00 RLast= 6.81D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00884 0.01476 0.01601 0.01768 Eigenvalues --- 0.02085 0.02095 0.02111 0.02126 0.02135 Eigenvalues --- 0.02160 0.04487 0.05859 0.06537 0.07463 Eigenvalues --- 0.08239 0.09412 0.12382 0.12931 0.13135 Eigenvalues --- 0.15985 0.15998 0.16022 0.16085 0.17297 Eigenvalues --- 0.20211 0.21999 0.22470 0.23564 0.24424 Eigenvalues --- 0.25046 0.27680 0.31901 0.32512 0.32803 Eigenvalues --- 0.33030 0.33452 0.33641 0.34908 0.34932 Eigenvalues --- 0.35018 0.35066 0.37121 0.40493 0.41413 Eigenvalues --- 0.43098 0.44702 0.45816 0.46277 0.50215 Eigenvalues --- 1.15421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.83869010D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.90891 0.05915 -2.96806 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09572824 RMS(Int)= 0.08324304 Iteration 2 RMS(Cart)= 0.06856727 RMS(Int)= 0.02264256 Iteration 3 RMS(Cart)= 0.02298590 RMS(Int)= 0.00791166 Iteration 4 RMS(Cart)= 0.00070941 RMS(Int)= 0.00788817 Iteration 5 RMS(Cart)= 0.00000538 RMS(Int)= 0.00788817 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00788817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00049 -0.00021 -0.00083 -0.00360 2.65178 R2 2.64361 -0.00007 0.00322 0.00425 0.00653 2.65015 R3 2.83125 0.00029 0.00073 0.00328 0.01086 2.84211 R4 2.64153 0.00015 0.00156 0.00246 0.00212 2.64365 R5 2.85159 0.00092 0.00113 0.00721 0.00196 2.85354 R6 2.05457 0.00010 -0.00035 -0.00013 -0.00049 2.05409 R7 2.63394 -0.00028 -0.00223 -0.00336 -0.00367 2.63028 R8 2.63481 -0.00035 -0.00129 -0.00248 -0.00282 2.63200 R9 2.05542 0.00013 -0.00031 0.00017 -0.00014 2.05528 R10 2.63594 0.00081 -0.00234 -0.00167 -0.00109 2.63485 R11 2.05303 -0.00001 -0.00028 -0.00032 -0.00060 2.05243 R12 2.05313 -0.00007 -0.00006 -0.00024 -0.00030 2.05283 R13 2.80585 0.00242 -0.01270 -0.00606 -0.01876 2.78709 R14 3.17905 -0.00038 0.00025 0.00078 -0.00016 3.17889 R15 3.53855 -0.00206 0.01171 0.00676 0.02414 3.56270 R16 2.74976 -0.00150 0.00264 -0.00361 -0.00779 2.74197 R17 2.07573 -0.00025 -0.00190 -0.00407 -0.00597 2.06976 R18 2.06941 0.00004 -0.00085 -0.00063 -0.00148 2.06793 R19 2.07305 -0.00026 0.00100 -0.00065 0.00036 2.07340 R20 2.06679 0.00017 -0.00081 -0.00115 -0.00196 2.06483 A1 2.08225 0.00051 -0.00580 -0.00593 -0.01198 2.07026 A2 2.07914 -0.00047 0.01790 0.02628 0.03260 2.11175 A3 2.11955 -0.00004 -0.01131 -0.01920 -0.01910 2.10045 A4 2.08558 -0.00007 -0.00182 -0.00365 0.00018 2.08576 A5 2.11773 0.00024 0.01745 0.03130 0.02350 2.14123 A6 2.07981 -0.00017 -0.01532 -0.02734 -0.02436 2.05546 A7 2.08059 0.00003 -0.00301 -0.00506 -0.00677 2.07383 A8 2.10967 -0.00032 0.00705 0.00875 0.01314 2.12280 A9 2.09291 0.00029 -0.00407 -0.00371 -0.00647 2.08643 A10 2.10821 -0.00015 0.00540 0.00729 0.00816 2.11637 A11 2.08548 -0.00005 -0.00208 -0.00352 -0.00335 2.08213 A12 2.08950 0.00019 -0.00332 -0.00377 -0.00483 2.08467 A13 2.09024 0.00009 -0.00262 -0.00274 -0.00501 2.08523 A14 2.09290 -0.00010 0.00123 0.00078 0.00180 2.09470 A15 2.09986 0.00001 0.00130 0.00186 0.00295 2.10281 A16 2.08962 -0.00006 -0.00231 -0.00383 -0.00479 2.08484 A17 2.09358 -0.00002 0.00074 0.00120 0.00126 2.09485 A18 2.09988 0.00007 0.00159 0.00266 0.00357 2.10346 A19 1.95513 0.00037 -0.00837 -0.00684 -0.01262 1.94251 A20 1.85974 0.00012 0.00815 0.01407 0.01999 1.87973 A21 1.62880 0.00048 -0.01113 -0.01699 -0.04820 1.58060 A22 2.13415 -0.00017 -0.00503 -0.02478 -0.06988 2.06428 A23 2.04478 -0.00020 0.00588 0.00660 -0.02825 2.01653 A24 1.92404 0.00011 0.00424 0.00465 0.02102 1.94506 A25 1.92065 -0.00002 -0.00535 -0.01042 -0.00814 1.91251 A26 1.81477 -0.00001 -0.01107 -0.01895 -0.01724 1.79754 A27 1.87051 0.00012 0.00995 0.02066 0.04360 1.91411 A28 1.88044 0.00002 -0.00452 -0.00317 -0.00993 1.87051 A29 1.90208 -0.00003 0.01263 0.01785 0.02732 1.92940 A30 1.99255 -0.00025 0.00312 0.00341 0.00538 1.99793 A31 1.95997 0.00007 -0.00424 -0.00707 -0.00916 1.95081 A32 1.82141 0.00027 -0.01057 -0.01702 -0.02865 1.79276 A33 1.88331 -0.00029 0.01090 0.00819 0.02193 1.90524 A34 1.89667 0.00024 -0.01136 -0.00538 -0.01695 1.87973 D1 0.01534 0.00000 0.00264 0.00074 0.00402 0.01936 D2 -3.13849 -0.00003 0.02543 0.02962 0.05845 -3.08004 D3 3.08605 -0.00001 0.01441 0.01807 0.03412 3.12017 D4 -0.06779 -0.00004 0.03720 0.04694 0.08855 0.02076 D5 3.10926 -0.00007 0.00375 0.00344 0.00675 3.11601 D6 -0.03915 -0.00001 -0.00181 -0.00090 -0.00334 -0.04249 D7 0.04025 -0.00004 -0.00960 -0.01622 -0.02532 0.01493 D8 -3.10816 0.00001 -0.01516 -0.02056 -0.03541 3.13962 D9 -0.77162 0.00005 0.04405 0.08959 0.13779 -0.63383 D10 1.25676 0.00021 0.04115 0.08229 0.12349 1.38025 D11 -2.85732 0.00039 0.02472 0.07190 0.09742 -2.75991 D12 2.29752 0.00006 0.05637 0.10791 0.16875 2.46627 D13 -1.95729 0.00022 0.05346 0.10061 0.15445 -1.80284 D14 0.21181 0.00040 0.03704 0.09022 0.12838 0.34020 D15 0.01810 0.00001 0.00066 0.00287 0.00333 0.02144 D16 -3.12234 0.00003 -0.00289 -0.00041 -0.00325 -3.12559 D17 -3.11151 0.00003 -0.02201 -0.02579 -0.04877 3.12290 D18 0.03122 0.00005 -0.02556 -0.02906 -0.05535 -0.02413 D19 0.44651 -0.00013 -0.16585 -0.28603 -0.45109 -0.00459 D20 -1.62324 -0.00006 -0.15863 -0.26922 -0.42490 -2.04815 D21 2.58821 -0.00014 -0.15237 -0.26173 -0.42049 2.16773 D22 -2.70729 -0.00015 -0.14298 -0.25709 -0.39740 -3.10468 D23 1.50615 -0.00008 -0.13576 -0.24028 -0.37120 1.13494 D24 -0.56558 -0.00016 -0.12950 -0.23278 -0.36679 -0.93237 D25 0.02930 0.00002 -0.00246 -0.00271 -0.00493 0.02437 D26 -3.12702 -0.00001 -0.00042 -0.00048 -0.00072 -3.12774 D27 -3.11916 0.00008 -0.00805 -0.00708 -0.01509 -3.13425 D28 0.00771 0.00004 -0.00601 -0.00486 -0.01088 -0.00317 D29 -0.02818 0.00001 -0.00501 -0.00655 -0.01177 -0.03995 D30 3.13378 -0.00002 0.00067 -0.00103 -0.00032 3.13346 D31 3.11227 -0.00001 -0.00145 -0.00328 -0.00519 3.10708 D32 -0.00896 -0.00005 0.00423 0.00224 0.00627 -0.00269 D33 0.00449 -0.00003 0.00590 0.00643 0.01249 0.01698 D34 -3.12232 0.00001 0.00386 0.00421 0.00828 -3.11404 D35 3.12564 0.00000 0.00019 0.00087 0.00097 3.12660 D36 -0.00118 0.00004 -0.00184 -0.00135 -0.00324 -0.00442 D37 1.06923 0.00013 -0.11031 -0.21284 -0.32072 0.74851 D38 -0.83931 -0.00029 -0.11251 -0.21926 -0.31944 -1.15876 D39 -0.88314 -0.00026 -0.00945 -0.01389 -0.02510 -0.90824 D40 -3.01834 -0.00010 -0.01371 -0.01751 -0.02890 -3.04724 D41 1.24955 -0.00037 -0.00050 -0.00680 -0.00510 1.24445 D42 1.10910 0.00032 -0.02062 -0.02435 -0.05198 1.05712 D43 -1.02611 0.00048 -0.02489 -0.02798 -0.05577 -1.08188 D44 -3.04139 0.00021 -0.01167 -0.01727 -0.03198 -3.07337 D45 0.17068 0.00004 0.20545 0.37570 0.57303 0.74371 D46 2.29816 0.00005 0.20609 0.37131 0.57030 2.86846 D47 -1.99659 0.00011 0.20014 0.36771 0.56882 -1.42777 Item Value Threshold Converged? Maximum Force 0.002420 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.730614 0.001800 NO RMS Displacement 0.174041 0.001200 NO Predicted change in Energy=-6.015831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546732 -0.488836 0.619332 2 6 0 -0.734978 0.772699 0.034327 3 1 0 -1.468342 -2.380959 1.053485 4 6 0 -1.617733 -1.394186 0.622812 5 6 0 -1.982686 1.102541 -0.505590 6 6 0 -3.051872 0.211581 -0.451731 7 6 0 -2.864790 -1.051553 0.108238 8 1 0 -2.120542 2.075548 -0.971581 9 1 0 -4.014034 0.491518 -0.870646 10 1 0 -3.680016 -1.768989 0.135870 11 16 0 2.188575 -0.189708 0.134338 12 8 0 1.932830 -0.573922 -1.266447 13 8 0 1.661112 1.377328 0.444129 14 6 0 0.375848 1.788043 -0.089511 15 1 0 0.152455 2.697270 0.478833 16 1 0 0.489011 2.081775 -1.137564 17 6 0 0.788106 -0.888697 1.185264 18 1 0 1.002587 -0.475896 2.178962 19 1 0 0.893408 -1.974531 1.246796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403259 0.000000 3 H 2.148949 3.394416 0.000000 4 C 1.402396 2.412668 1.086976 0.000000 5 C 2.420722 1.398957 3.850978 2.764079 0.000000 6 C 2.813092 2.432921 3.390354 2.406218 1.392792 7 C 2.439521 2.805256 2.147295 1.391882 2.407284 8 H 3.403519 2.151524 4.938290 3.851488 1.087609 9 H 3.899142 3.413246 4.293478 3.395373 2.152438 10 H 3.419064 3.891496 2.471443 2.151884 3.396776 11 S 2.794029 3.079512 4.361129 4.022109 4.413483 12 O 3.116348 3.259233 4.496157 4.104708 4.326742 13 O 2.896176 2.504947 4.928439 4.296981 3.775544 14 C 2.556910 1.510031 4.699793 3.822088 2.491127 15 H 3.264946 2.165432 5.361493 4.460304 2.840963 16 H 3.281384 2.141298 5.343025 4.429402 2.732686 17 C 1.503982 2.530747 2.708462 2.521891 3.808058 18 H 2.198409 3.029452 3.316844 3.182913 4.313947 19 H 2.162176 3.415991 2.404249 2.651789 4.561924 6 7 8 9 10 6 C 0.000000 7 C 1.394300 0.000000 8 H 2.147555 3.390970 0.000000 9 H 1.086099 2.158714 2.470759 0.000000 10 H 2.159282 1.086311 4.294051 2.496905 0.000000 11 S 5.288364 5.126398 4.992287 6.320318 6.077376 12 O 5.111558 5.013486 4.851439 6.054503 5.907514 13 O 4.936977 5.147434 4.097883 5.892416 6.206608 14 C 3.790211 4.313252 2.663206 4.643513 5.399381 15 H 4.160806 4.826467 2.767084 4.903678 5.895162 16 H 4.062738 4.755812 2.614833 4.783050 5.816425 17 C 4.316920 3.811844 4.679633 5.402991 4.673357 18 H 4.881784 4.424464 5.117589 5.949999 5.270018 19 H 4.819680 4.033888 5.514366 5.886251 4.710904 11 12 13 14 15 11 S 0.000000 12 O 1.474864 0.000000 13 O 1.682199 2.609077 0.000000 14 C 2.692135 3.064026 1.450986 0.000000 15 H 3.549522 4.112960 2.004868 1.095269 0.000000 16 H 3.109002 3.025550 2.090890 1.094303 1.762057 17 C 1.885297 2.724034 2.538955 2.993317 3.709752 18 H 2.380958 3.570127 2.622545 3.265608 3.698939 19 H 2.469942 3.059166 3.531091 4.026233 4.792130 16 17 18 19 16 H 0.000000 17 C 3.782683 0.000000 18 H 4.219572 1.097198 0.000000 19 H 4.722535 1.092662 1.768265 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 0.546359 -0.630625 -0.391871 2 6 0 0.642910 0.754452 -0.188458 3 1 0 1.610111 -2.496511 -0.321977 4 6 0 1.687234 -1.420485 -0.188793 5 6 0 1.870152 1.311964 0.185894 6 6 0 3.007041 0.521640 0.336701 7 6 0 2.912279 -0.857873 0.157712 8 1 0 1.937606 2.383864 0.357281 9 1 0 3.951388 0.976768 0.620738 10 1 0 3.782498 -1.493185 0.296169 11 16 0 -2.193989 -0.407071 0.105235 12 8 0 -1.879890 -0.364049 1.545622 13 8 0 -1.802156 1.044517 -0.649186 14 6 0 -0.544201 1.680414 -0.304881 15 1 0 -0.406972 2.407841 -1.112117 16 1 0 -0.659953 2.246843 0.624236 17 6 0 -0.762524 -1.268774 -0.768104 18 1 0 -1.029703 -1.167445 -1.827439 19 1 0 -0.780276 -2.333060 -0.521342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0727642 0.7538380 0.6428672 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 707.6060165982 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= 4.08D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999150 0.040366 0.008305 0.000510 Ang= 4.72 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) = -858.247350984 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 -0.001574038 -0.000146132 -0.000993443 2 6 -0.001182329 0.000046881 0.000083068 3 1 0.000332070 -0.000586109 -0.000044484 4 6 0.000934158 -0.001231257 0.002537706 5 6 -0.001647416 0.000270774 0.000717607 6 6 0.001073375 0.000634333 -0.001930106 7 6 0.000499134 -0.000442669 0.000670425 8 1 0.000177975 0.000610927 -0.000163678 9 1 -0.000281512 0.000261708 0.000205882 10 1 0.000029238 -0.000011361 0.000148929 11 16 -0.006357013 -0.001010942 0.018425497 12 8 -0.002073111 -0.003534699 -0.014164297 13 8 -0.001432508 0.007413943 -0.003418147 14 6 0.005180026 -0.001045147 0.003636430 15 1 -0.000811148 -0.000388560 0.000655136 16 1 0.002246599 -0.000898946 -0.001897261 17 6 0.006029716 0.000778694 -0.001949392 18 1 -0.002055994 0.000728626 -0.000502520 19 1 0.000912780 -0.001450063 -0.002017352 ------------------------------------------------------------------- Cartesian Forces: Max 0.018425497 RMS 0.003736906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014733224 RMS 0.002010726 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.35D-04 DEPred=-6.02D-04 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 1.53D+00 DXNew= 4.2426D-01 4.5822D+00 Trust test= 7.24D-01 RLast= 1.53D+00 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00966 0.01426 0.01621 0.01828 Eigenvalues --- 0.02085 0.02110 0.02120 0.02128 0.02140 Eigenvalues --- 0.02167 0.04671 0.05619 0.06455 0.07402 Eigenvalues --- 0.09126 0.09597 0.12476 0.12830 0.13247 Eigenvalues --- 0.15964 0.15997 0.16023 0.16090 0.16814 Eigenvalues --- 0.19447 0.22014 0.22266 0.23085 0.24312 Eigenvalues --- 0.25921 0.27563 0.32108 0.32515 0.32702 Eigenvalues --- 0.33043 0.33227 0.33771 0.34911 0.34931 Eigenvalues --- 0.35018 0.35094 0.37425 0.41213 0.41739 Eigenvalues --- 0.42969 0.44975 0.45839 0.46462 0.50013 Eigenvalues --- 1.42052 RFO step: Lambda=-5.61802549D-04 EMin= 2.05905059D-04 Quartic linear search produced a step of -0.12898. Iteration 1 RMS(Cart)= 0.03150706 RMS(Int)= 0.00107484 Iteration 2 RMS(Cart)= 0.00072510 RMS(Int)= 0.00089564 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00089564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65178 0.00149 0.00046 -0.00189 -0.00123 2.65054 R2 2.65015 -0.00090 -0.00084 0.00115 0.00040 2.65055 R3 2.84211 -0.00092 -0.00140 0.00604 0.00378 2.84590 R4 2.64365 0.00047 -0.00027 0.00121 0.00115 2.64479 R5 2.85354 0.00301 -0.00025 0.00356 0.00402 2.85756 R6 2.05409 0.00056 0.00006 0.00013 0.00019 2.05428 R7 2.63028 0.00011 0.00047 -0.00144 -0.00119 2.62909 R8 2.63200 -0.00020 0.00036 -0.00148 -0.00122 2.63078 R9 2.05528 0.00059 0.00002 0.00020 0.00022 2.05550 R10 2.63485 0.00206 0.00014 0.00108 0.00090 2.63575 R11 2.05243 0.00024 0.00008 -0.00010 -0.00002 2.05241 R12 2.05283 -0.00001 0.00004 -0.00024 -0.00021 2.05263 R13 2.78709 0.01473 0.00242 0.00058 0.00300 2.79009 R14 3.17889 0.00230 0.00002 0.00240 0.00257 3.18146 R15 3.56270 -0.00671 -0.00311 -0.00958 -0.01327 3.54943 R16 2.74197 -0.00568 0.00100 -0.00750 -0.00565 2.73632 R17 2.06976 0.00018 0.00077 -0.00196 -0.00119 2.06857 R18 2.06793 0.00181 0.00019 0.00019 0.00038 2.06831 R19 2.07340 -0.00058 -0.00005 0.00005 0.00001 2.07341 R20 2.06483 0.00142 0.00025 0.00025 0.00051 2.06534 A1 2.07026 0.00201 0.00155 -0.00052 0.00109 2.07135 A2 2.11175 -0.00040 -0.00421 0.00732 0.00420 2.11595 A3 2.10045 -0.00163 0.00246 -0.00612 -0.00485 2.09560 A4 2.08576 -0.00065 -0.00002 -0.00014 -0.00079 2.08498 A5 2.14123 -0.00001 -0.00303 0.00029 -0.00003 2.14120 A6 2.05546 0.00064 0.00314 -0.00081 0.00036 2.05582 A7 2.07383 0.00067 0.00087 -0.00105 -0.00031 2.07352 A8 2.12280 -0.00170 -0.00169 0.00088 -0.00054 2.12227 A9 2.08643 0.00103 0.00083 0.00018 0.00088 2.08731 A10 2.11637 -0.00072 -0.00105 0.00084 0.00028 2.11666 A11 2.08213 0.00008 0.00043 -0.00150 -0.00131 2.08081 A12 2.08467 0.00065 0.00062 0.00066 0.00104 2.08571 A13 2.08523 0.00056 0.00065 -0.00059 0.00001 2.08524 A14 2.09470 -0.00035 -0.00023 0.00077 0.00055 2.09525 A15 2.10281 -0.00019 -0.00038 -0.00005 -0.00041 2.10240 A16 2.08484 0.00051 0.00062 -0.00025 0.00021 2.08505 A17 2.09485 -0.00035 -0.00016 0.00012 0.00004 2.09489 A18 2.10346 -0.00016 -0.00046 0.00014 -0.00024 2.10321 A19 1.94251 -0.00037 0.00163 -0.00981 -0.00850 1.93401 A20 1.87973 0.00005 -0.00258 0.00218 -0.00008 1.87965 A21 1.58060 0.00399 0.00622 0.00189 0.01046 1.59106 A22 2.06428 -0.00331 0.00901 -0.02291 -0.00911 2.05517 A23 2.01653 0.00107 0.00364 -0.00912 -0.00094 2.01559 A24 1.94506 -0.00039 -0.00271 0.00263 -0.00142 1.94364 A25 1.91251 -0.00002 0.00105 -0.00163 -0.00148 1.91102 A26 1.79754 -0.00041 0.00222 0.00382 0.00449 1.80202 A27 1.91411 -0.00131 -0.00562 0.00491 -0.00205 1.91206 A28 1.87051 0.00106 0.00128 0.00034 0.00189 1.87240 A29 1.92940 -0.00131 -0.00352 0.01440 0.01110 1.94050 A30 1.99793 -0.00095 -0.00069 -0.00674 -0.00732 1.99060 A31 1.95081 0.00052 0.00118 -0.00348 -0.00249 1.94832 A32 1.79276 0.00111 0.00370 0.00125 0.00514 1.79790 A33 1.90524 -0.00026 -0.00283 -0.00334 -0.00645 1.89879 A34 1.87973 0.00096 0.00219 -0.00196 0.00021 1.87994 D1 0.01936 -0.00028 -0.00052 -0.00178 -0.00243 0.01693 D2 -3.08004 0.00030 -0.00754 0.01696 0.00903 -3.07101 D3 3.12017 -0.00082 -0.00440 0.01716 0.01251 3.13268 D4 0.02076 -0.00023 -0.01142 0.03590 0.02397 0.04474 D5 3.11601 -0.00015 -0.00087 0.00348 0.00264 3.11865 D6 -0.04249 0.00021 0.00043 0.00456 0.00509 -0.03739 D7 0.01493 0.00035 0.00327 -0.01566 -0.01234 0.00260 D8 3.13962 0.00071 0.00457 -0.01458 -0.00988 3.12974 D9 -0.63383 0.00093 -0.01777 0.04327 0.02504 -0.60879 D10 1.38025 0.00084 -0.01593 0.05041 0.03447 1.41471 D11 -2.75991 0.00182 -0.01257 0.03981 0.02721 -2.73269 D12 2.46627 0.00047 -0.02177 0.06267 0.04033 2.50660 D13 -1.80284 0.00039 -0.01992 0.06981 0.04976 -1.75308 D14 0.34020 0.00137 -0.01656 0.05922 0.04250 0.38270 D15 0.02144 0.00006 -0.00043 -0.00262 -0.00298 0.01845 D16 -3.12559 0.00020 0.00042 -0.00199 -0.00158 -3.12717 D17 3.12290 -0.00051 0.00629 -0.02042 -0.01390 3.10900 D18 -0.02413 -0.00037 0.00714 -0.01979 -0.01249 -0.03662 D19 -0.00459 -0.00116 0.05818 -0.12453 -0.06667 -0.07126 D20 -2.04815 -0.00106 0.05480 -0.12520 -0.07083 -2.11897 D21 2.16773 -0.00212 0.05423 -0.12620 -0.07135 2.09638 D22 -3.10468 -0.00055 0.05126 -0.10612 -0.05536 3.12314 D23 1.13494 -0.00046 0.04788 -0.10679 -0.05952 1.07543 D24 -0.93237 -0.00152 0.04731 -0.10778 -0.06004 -0.99241 D25 0.02437 0.00012 0.00064 -0.00291 -0.00229 0.02208 D26 -3.12774 -0.00006 0.00009 -0.00143 -0.00137 -3.12911 D27 -3.13425 0.00049 0.00195 -0.00184 0.00017 -3.13408 D28 -0.00317 0.00030 0.00140 -0.00035 0.00109 -0.00209 D29 -0.03995 0.00031 0.00152 0.00431 0.00585 -0.03410 D30 3.13346 -0.00012 0.00004 -0.00028 -0.00026 3.13320 D31 3.10708 0.00017 0.00067 0.00369 0.00445 3.11153 D32 -0.00269 -0.00026 -0.00081 -0.00090 -0.00166 -0.00435 D33 0.01698 -0.00039 -0.00161 -0.00154 -0.00320 0.01378 D34 -3.11404 -0.00021 -0.00107 -0.00304 -0.00413 -3.11817 D35 3.12660 0.00003 -0.00012 0.00308 0.00296 3.12956 D36 -0.00442 0.00022 0.00042 0.00159 0.00203 -0.00239 D37 0.74851 0.00146 0.04137 -0.04316 -0.00213 0.74638 D38 -1.15876 -0.00021 0.04120 -0.04488 -0.00508 -1.16384 D39 -0.90824 -0.00027 0.00324 -0.02903 -0.02556 -0.93380 D40 -3.04724 0.00086 0.00373 -0.02909 -0.02565 -3.07289 D41 1.24445 -0.00066 0.00066 -0.02612 -0.02575 1.21871 D42 1.05712 0.00073 0.00670 -0.03844 -0.03091 1.02621 D43 -1.08188 0.00187 0.00719 -0.03850 -0.03100 -1.11288 D44 -3.07337 0.00034 0.00412 -0.03553 -0.03109 -3.10446 D45 0.74371 -0.00159 -0.07391 0.12258 0.04964 0.79335 D46 2.86846 -0.00176 -0.07356 0.12337 0.05050 2.91897 D47 -1.42777 -0.00129 -0.07337 0.12766 0.05402 -1.37374 Item Value Threshold Converged? Maximum Force 0.014733 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.132341 0.001800 NO RMS Displacement 0.031464 0.001200 NO Predicted change in Energy=-2.995507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547076 -0.491995 0.607498 2 6 0 -0.738172 0.772896 0.032309 3 1 0 -1.467996 -2.383764 1.045047 4 6 0 -1.620120 -1.395186 0.619241 5 6 0 -1.991274 1.107812 -0.493377 6 6 0 -3.059955 0.217380 -0.437401 7 6 0 -2.870198 -1.048550 0.116513 8 1 0 -2.131412 2.084732 -0.950687 9 1 0 -4.026038 0.500968 -0.844646 10 1 0 -3.686646 -1.764229 0.148954 11 16 0 2.200397 -0.166925 0.176428 12 8 0 1.990701 -0.538543 -1.237019 13 8 0 1.646473 1.395041 0.472736 14 6 0 0.378553 1.782578 -0.109410 15 1 0 0.139653 2.716721 0.408801 16 1 0 0.519968 2.024673 -1.167394 17 6 0 0.787497 -0.898383 1.174728 18 1 0 0.977604 -0.519019 2.186555 19 1 0 0.900248 -1.985178 1.200443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402608 0.000000 3 H 2.149030 3.394522 0.000000 4 C 1.402610 2.413068 1.087078 0.000000 5 C 2.420127 1.399564 3.851190 2.764176 0.000000 6 C 2.812399 2.433085 3.390860 2.406239 1.392149 7 C 2.438794 2.805404 2.147357 1.391254 2.407150 8 H 3.402585 2.151352 4.938677 3.851742 1.087724 9 H 3.898445 3.413658 4.293740 3.395115 2.152188 10 H 3.418441 3.891543 2.471682 2.151254 3.396394 11 S 2.800018 3.088563 4.373326 4.037457 4.432121 12 O 3.137630 3.282958 4.535995 4.149406 4.372598 13 O 2.896674 2.503511 4.930194 4.298541 3.774795 14 C 2.558208 1.512156 4.701161 3.824108 2.493756 15 H 3.287390 2.165820 5.385563 4.477595 2.818397 16 H 3.259209 2.142230 5.318008 4.412196 2.757041 17 C 1.505983 2.534947 2.703779 2.520317 3.811687 18 H 2.195177 3.041991 3.280437 3.157896 4.317737 19 H 2.162388 3.414077 2.406574 2.652949 4.560319 6 7 8 9 10 6 C 0.000000 7 C 1.394778 0.000000 8 H 2.147710 3.391486 0.000000 9 H 1.086088 2.158888 2.471671 0.000000 10 H 2.159474 1.086202 4.294469 2.496708 0.000000 11 S 5.309969 5.147018 5.010481 6.344853 6.099952 12 O 5.169133 5.071538 4.894423 6.118471 5.971223 13 O 4.936161 5.147655 4.095634 5.891709 6.207091 14 C 3.792196 4.315172 2.664389 4.645806 5.401151 15 H 4.147318 4.829275 2.721278 4.881974 5.898050 16 H 4.076156 4.752509 2.660900 4.805415 5.812414 17 C 4.318191 3.810657 4.683630 5.404274 4.671173 18 H 4.871274 4.401257 5.127162 5.938433 5.239999 19 H 4.818402 4.033416 5.512031 5.884862 4.711055 11 12 13 14 15 11 S 0.000000 12 O 1.476450 0.000000 13 O 1.683558 2.603939 0.000000 14 C 2.683539 3.042717 1.447999 0.000000 15 H 3.551912 4.090458 2.005351 1.094641 0.000000 16 H 3.071286 2.956007 2.086977 1.094503 1.762941 17 C 1.878275 2.719137 2.547631 3.000632 3.751709 18 H 2.379035 3.570380 2.654843 3.305703 3.785840 19 H 2.458666 3.036950 3.537271 4.022917 4.828359 16 17 18 19 16 H 0.000000 17 C 3.755177 0.000000 18 H 4.234238 1.097202 0.000000 19 H 4.672276 1.092930 1.768621 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 0.551643 -0.635712 -0.365360 2 6 0 0.649661 0.751106 -0.179782 3 1 0 1.616747 -2.500797 -0.292276 4 6 0 1.695584 -1.423486 -0.170108 5 6 0 1.882007 1.312981 0.172919 6 6 0 3.019549 0.524476 0.322380 7 6 0 2.923429 -0.857174 0.157424 8 1 0 1.950578 2.387246 0.329110 9 1 0 3.967563 0.982476 0.589017 10 1 0 3.795663 -1.490474 0.291494 11 16 0 -2.203006 -0.403911 0.079924 12 8 0 -1.931517 -0.340936 1.529831 13 8 0 -1.787744 1.045144 -0.669853 14 6 0 -0.543749 1.674486 -0.278566 15 1 0 -0.395070 2.437154 -1.049585 16 1 0 -0.681091 2.196941 0.673334 17 6 0 -0.756855 -1.283713 -0.734026 18 1 0 -1.000479 -1.223410 -1.802138 19 1 0 -0.779333 -2.338000 -0.446851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0893424 0.7489918 0.6374844 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 707.1261281209 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= 4.08D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003100 0.002217 0.000593 Ang= 0.44 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) = -858.247881308 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.001273048 -0.000446110 -0.000523306 2 6 -0.000583215 0.000398220 -0.000358173 3 1 0.000217068 -0.000517182 -0.000010773 4 6 0.001317511 -0.001185271 0.002397854 5 6 -0.000905462 0.000541491 0.000628607 6 6 0.000710928 0.000363407 -0.001431544 7 6 0.000138154 -0.000247667 0.000344022 8 1 0.000095550 0.000524734 -0.000176635 9 1 -0.000258160 0.000257646 0.000138605 10 1 -0.000035331 -0.000071601 0.000099146 11 16 -0.006080926 -0.000444606 0.015551155 12 8 -0.001485952 -0.003607180 -0.012918008 13 8 -0.001156852 0.006060614 -0.001670901 14 6 0.003821812 -0.001354974 0.002892846 15 1 -0.000662058 -0.000132505 0.000734626 16 1 0.001961221 -0.000822314 -0.001801043 17 6 0.004905962 0.001185209 -0.001799800 18 1 -0.001738337 0.000712127 -0.000323437 19 1 0.001011135 -0.001214037 -0.001773240 ------------------------------------------------------------------- Cartesian Forces: Max 0.015551155 RMS 0.003218185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013486823 RMS 0.001788537 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.30D-04 DEPred=-3.00D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 7.1352D-01 6.6052D-01 Trust test= 1.77D+00 RLast= 2.20D-01 DXMaxT set to 6.61D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00880 0.01402 0.01635 0.01864 Eigenvalues --- 0.02083 0.02098 0.02111 0.02128 0.02140 Eigenvalues --- 0.02165 0.04585 0.05541 0.06462 0.06979 Eigenvalues --- 0.07631 0.09670 0.11982 0.12865 0.13605 Eigenvalues --- 0.15974 0.16000 0.16026 0.16086 0.16831 Eigenvalues --- 0.18669 0.21482 0.22028 0.22607 0.24259 Eigenvalues --- 0.25069 0.26104 0.32073 0.32484 0.32711 Eigenvalues --- 0.33042 0.33508 0.33766 0.34905 0.34946 Eigenvalues --- 0.35030 0.35047 0.36808 0.40105 0.41367 Eigenvalues --- 0.43018 0.44472 0.45828 0.46265 0.48745 Eigenvalues --- 0.89132 RFO step: Lambda=-6.64078037D-04 EMin= 1.35287370D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01603004 RMS(Int)= 0.00042883 Iteration 2 RMS(Cart)= 0.00031775 RMS(Int)= 0.00030909 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65054 0.00142 -0.00246 0.00641 0.00373 2.65427 R2 2.65055 -0.00082 0.00081 -0.00323 -0.00249 2.64806 R3 2.84590 -0.00117 0.00756 -0.00952 -0.00193 2.84396 R4 2.64479 0.00019 0.00229 -0.00188 0.00034 2.64513 R5 2.85756 0.00190 0.00803 -0.00069 0.00724 2.86480 R6 2.05428 0.00050 0.00039 0.00042 0.00081 2.05509 R7 2.62909 0.00051 -0.00237 0.00368 0.00139 2.63048 R8 2.63078 0.00013 -0.00243 0.00318 0.00081 2.63159 R9 2.05550 0.00053 0.00044 0.00021 0.00065 2.05615 R10 2.63575 0.00179 0.00181 -0.00136 0.00058 2.63633 R11 2.05241 0.00024 -0.00004 0.00064 0.00060 2.05301 R12 2.05263 0.00008 -0.00041 0.00083 0.00042 2.05304 R13 2.79009 0.01349 0.00599 0.01411 0.02010 2.81019 R14 3.18146 0.00184 0.00514 0.00462 0.00985 3.19132 R15 3.54943 -0.00599 -0.02654 -0.01504 -0.04152 3.50791 R16 2.73632 -0.00469 -0.01129 0.00519 -0.00612 2.73020 R17 2.06857 0.00038 -0.00237 0.00356 0.00119 2.06976 R18 2.06831 0.00181 0.00076 0.00351 0.00427 2.07258 R19 2.07341 -0.00035 0.00002 0.00072 0.00074 2.07415 R20 2.06534 0.00127 0.00101 0.00152 0.00254 2.06788 A1 2.07135 0.00181 0.00217 0.00643 0.00868 2.08003 A2 2.11595 -0.00053 0.00841 -0.00921 -0.00178 2.11417 A3 2.09560 -0.00129 -0.00971 0.00233 -0.00672 2.08888 A4 2.08498 -0.00045 -0.00157 -0.00249 -0.00390 2.08108 A5 2.14120 -0.00004 -0.00006 -0.00075 -0.00183 2.13936 A6 2.05582 0.00048 0.00072 0.00430 0.00578 2.06160 A7 2.07352 0.00071 -0.00063 0.00489 0.00433 2.07785 A8 2.12227 -0.00159 -0.00107 -0.00625 -0.00751 2.11476 A9 2.08731 0.00089 0.00176 0.00141 0.00325 2.09056 A10 2.11666 -0.00071 0.00057 -0.00244 -0.00208 2.11458 A11 2.08081 0.00017 -0.00263 0.00185 -0.00068 2.08013 A12 2.08571 0.00053 0.00207 0.00059 0.00276 2.08847 A13 2.08524 0.00053 0.00002 0.00284 0.00284 2.08808 A14 2.09525 -0.00036 0.00111 -0.00140 -0.00034 2.09491 A15 2.10240 -0.00016 -0.00082 -0.00141 -0.00227 2.10013 A16 2.08505 0.00042 0.00042 0.00201 0.00246 2.08750 A17 2.09489 -0.00028 0.00008 -0.00036 -0.00030 2.09458 A18 2.10321 -0.00014 -0.00049 -0.00162 -0.00213 2.10109 A19 1.93401 0.00029 -0.01700 0.00948 -0.00766 1.92635 A20 1.87965 -0.00009 -0.00016 -0.00619 -0.00639 1.87326 A21 1.59106 0.00318 0.02093 0.01525 0.03567 1.62673 A22 2.05517 -0.00309 -0.01823 0.01012 -0.00962 2.04555 A23 2.01559 0.00097 -0.00188 0.02531 0.02227 2.03786 A24 1.94364 -0.00038 -0.00284 -0.01505 -0.01766 1.92599 A25 1.91102 0.00001 -0.00297 0.00347 0.00089 1.91191 A26 1.80202 -0.00048 0.00897 -0.00266 0.00690 1.80893 A27 1.91206 -0.00108 -0.00410 -0.02069 -0.02450 1.88756 A28 1.87240 0.00095 0.00378 0.00816 0.01188 1.88428 A29 1.94050 -0.00103 0.02220 -0.01187 0.00983 1.95033 A30 1.99060 -0.00080 -0.01465 -0.00558 -0.02046 1.97014 A31 1.94832 0.00052 -0.00498 0.00941 0.00479 1.95311 A32 1.79790 0.00102 0.01028 0.00798 0.01855 1.81645 A33 1.89879 -0.00048 -0.01290 -0.00954 -0.02219 1.87661 A34 1.87994 0.00083 0.00042 0.00938 0.00982 1.88975 D1 0.01693 -0.00026 -0.00486 0.00115 -0.00370 0.01323 D2 -3.07101 0.00009 0.01806 -0.02298 -0.00494 -3.07595 D3 3.13268 -0.00072 0.02502 -0.01889 0.00639 3.13907 D4 0.04474 -0.00036 0.04795 -0.04302 0.00515 0.04989 D5 3.11865 -0.00011 0.00529 -0.00142 0.00388 3.12253 D6 -0.03739 0.00021 0.01019 0.00202 0.01219 -0.02520 D7 0.00260 0.00032 -0.02467 0.01856 -0.00614 -0.00354 D8 3.12974 0.00065 -0.01977 0.02200 0.00218 3.13191 D9 -0.60879 0.00063 0.05008 -0.03954 0.01069 -0.59810 D10 1.41471 0.00070 0.06893 -0.04112 0.02757 1.44228 D11 -2.73269 0.00161 0.05443 -0.02551 0.02891 -2.70378 D12 2.50660 0.00021 0.08066 -0.05980 0.02106 2.52766 D13 -1.75308 0.00028 0.09951 -0.06138 0.03794 -1.71514 D14 0.38270 0.00119 0.08501 -0.04577 0.03928 0.42198 D15 0.01845 0.00007 -0.00597 -0.00297 -0.00897 0.00948 D16 -3.12717 0.00015 -0.00316 -0.00343 -0.00660 -3.13377 D17 3.10900 -0.00028 -0.02779 0.01984 -0.00800 3.10100 D18 -0.03662 -0.00021 -0.02499 0.01938 -0.00563 -0.04225 D19 -0.07126 -0.00101 -0.13334 0.13199 -0.00114 -0.07240 D20 -2.11897 -0.00077 -0.14165 0.12920 -0.01217 -2.13114 D21 2.09638 -0.00171 -0.14269 0.12615 -0.01657 2.07981 D22 3.12314 -0.00063 -0.11073 0.10844 -0.00209 3.12105 D23 1.07543 -0.00039 -0.11904 0.10565 -0.01312 1.06231 D24 -0.99241 -0.00133 -0.12008 0.10261 -0.01752 -1.00993 D25 0.02208 0.00007 -0.00458 -0.00330 -0.00788 0.01420 D26 -3.12911 -0.00008 -0.00274 -0.00067 -0.00339 -3.13250 D27 -3.13408 0.00040 0.00033 0.00019 0.00051 -3.13358 D28 -0.00209 0.00025 0.00217 0.00282 0.00499 0.00291 D29 -0.03410 0.00024 0.01171 0.00174 0.01346 -0.02064 D30 3.13320 -0.00011 -0.00053 0.00052 0.00001 3.13321 D31 3.11153 0.00016 0.00891 0.00220 0.01109 3.12263 D32 -0.00435 -0.00019 -0.00333 0.00098 -0.00236 -0.00671 D33 0.01378 -0.00030 -0.00640 0.00134 -0.00504 0.00874 D34 -3.11817 -0.00015 -0.00826 -0.00131 -0.00955 -3.12772 D35 3.12956 0.00004 0.00592 0.00257 0.00848 3.13805 D36 -0.00239 0.00019 0.00406 -0.00009 0.00397 0.00158 D37 0.74638 0.00080 -0.00426 0.06165 0.05739 0.80377 D38 -1.16384 -0.00045 -0.01017 0.06061 0.05093 -1.11291 D39 -0.93380 -0.00040 -0.05113 0.02663 -0.02460 -0.95840 D40 -3.07289 0.00047 -0.05130 0.03462 -0.01675 -3.08965 D41 1.21871 -0.00076 -0.05149 0.02407 -0.02739 1.19132 D42 1.02621 0.00102 -0.06182 0.04112 -0.02109 1.00512 D43 -1.11288 0.00189 -0.06199 0.04912 -0.01325 -1.12613 D44 -3.10446 0.00066 -0.06218 0.03857 -0.02389 -3.12835 D45 0.79335 -0.00112 0.09928 -0.14503 -0.04589 0.74747 D46 2.91897 -0.00138 0.10101 -0.15120 -0.05010 2.86887 D47 -1.37374 -0.00099 0.10805 -0.15182 -0.04348 -1.41722 Item Value Threshold Converged? Maximum Force 0.013487 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.068942 0.001800 NO RMS Displacement 0.016039 0.001200 NO Predicted change in Energy=-6.601493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549327 -0.491650 0.599972 2 6 0 -0.739163 0.777114 0.028090 3 1 0 -1.464319 -2.385204 1.051170 4 6 0 -1.618588 -1.397035 0.624091 5 6 0 -1.995670 1.112676 -0.489471 6 6 0 -3.059668 0.215810 -0.436396 7 6 0 -2.868411 -1.049417 0.119380 8 1 0 -2.139747 2.093056 -0.938902 9 1 0 -4.029325 0.498276 -0.836718 10 1 0 -3.686643 -1.763225 0.155286 11 16 0 2.192441 -0.164564 0.204328 12 8 0 2.007566 -0.554609 -1.218738 13 8 0 1.661810 1.419195 0.453503 14 6 0 0.384507 1.784763 -0.114114 15 1 0 0.128930 2.715809 0.403039 16 1 0 0.536246 2.017841 -1.175028 17 6 0 0.784459 -0.898280 1.166159 18 1 0 0.942323 -0.534767 2.189707 19 1 0 0.914786 -1.984763 1.163961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404581 0.000000 3 H 2.150892 3.401882 0.000000 4 C 1.401293 2.419820 1.087508 0.000000 5 C 2.419226 1.399743 3.858896 2.771437 0.000000 6 C 2.806487 2.432191 3.394593 2.408861 1.392580 7 C 2.433151 2.806822 2.150357 1.391988 2.409777 8 H 3.402686 2.151375 4.946858 3.859442 1.088068 9 H 3.892867 3.413329 4.296258 3.396737 2.152632 10 H 3.414293 3.893217 2.475518 2.151912 3.397927 11 S 2.789411 3.084173 4.361224 4.027298 4.433168 12 O 3.138371 3.297360 4.534043 4.153877 4.397450 13 O 2.926074 2.521491 4.960176 4.326808 3.789501 14 C 2.562034 1.515986 4.707937 3.831602 2.501567 15 H 3.284297 2.157014 5.383201 4.474167 2.807229 16 H 3.259852 2.147920 5.324004 4.420579 2.774871 17 C 1.504960 2.534477 2.698365 2.513410 3.809747 18 H 2.180399 3.036613 3.242270 3.122968 4.303937 19 H 2.165894 3.413753 2.415205 2.656099 4.560561 6 7 8 9 10 6 C 0.000000 7 C 1.395086 0.000000 8 H 2.150075 3.395004 0.000000 9 H 1.086407 2.158054 2.474726 0.000000 10 H 2.158648 1.086422 4.296631 2.493168 0.000000 11 S 5.304702 5.138327 5.017139 6.342989 6.092762 12 O 5.184830 5.080408 4.928351 6.139915 5.981029 13 O 4.953021 5.169970 4.104232 5.907774 6.230785 14 C 3.798397 4.320714 2.673421 4.653936 5.406945 15 H 4.137850 4.820938 2.708417 4.872939 5.889119 16 H 4.089436 4.761854 2.687443 4.823689 5.822283 17 C 4.311229 3.802901 4.682986 5.397630 4.664842 18 H 4.845175 4.367244 5.117891 5.911321 5.203394 19 H 4.816632 4.034675 5.511879 5.883233 4.715893 11 12 13 14 15 11 S 0.000000 12 O 1.487088 0.000000 13 O 1.688772 2.609950 0.000000 14 C 2.677668 3.054042 1.444760 0.000000 15 H 3.548819 4.105492 2.008351 1.095269 0.000000 16 H 3.067328 2.963813 2.068184 1.096762 1.772952 17 C 1.856306 2.702191 2.578433 2.999630 3.751494 18 H 2.375200 3.571083 2.711095 3.316470 3.797372 19 H 2.422069 2.986095 3.556645 4.015469 4.826173 16 17 18 19 16 H 0.000000 17 C 3.747870 0.000000 18 H 4.242894 1.097594 0.000000 19 H 4.651343 1.094274 1.776345 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 0.555050 -0.632005 -0.356911 2 6 0 0.651076 0.757016 -0.171846 3 1 0 1.615084 -2.502775 -0.303203 4 6 0 1.695827 -1.425643 -0.176943 5 6 0 1.886918 1.317076 0.172114 6 6 0 3.021043 0.523022 0.322177 7 6 0 2.923689 -0.858174 0.151637 8 1 0 1.958699 2.392312 0.322463 9 1 0 3.972796 0.977970 0.581924 10 1 0 3.797994 -1.490482 0.278482 11 16 0 -2.194255 -0.410414 0.059062 12 8 0 -1.943185 -0.368085 1.524191 13 8 0 -1.804912 1.073344 -0.647214 14 6 0 -0.549680 1.677772 -0.264603 15 1 0 -0.385823 2.441223 -1.032657 16 1 0 -0.695046 2.188953 0.694798 17 6 0 -0.752959 -1.279485 -0.724041 18 1 0 -0.965322 -1.232413 -1.799866 19 1 0 -0.791297 -2.327700 -0.412255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0858322 0.7493412 0.6353797 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 706.6912760362 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= 4.09D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003718 0.000337 -0.000517 Ang= -0.43 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) = -858.248456463 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.001368855 -0.000075172 -0.001384679 2 6 0.001694224 -0.002645286 0.000881492 3 1 0.000171278 -0.000070662 -0.000108804 4 6 -0.000110012 0.000097992 0.000581463 5 6 0.000123591 0.000741260 0.000402685 6 6 0.000316989 0.000642575 -0.000469795 7 6 -0.000265249 -0.000642483 0.000620304 8 1 -0.000050709 0.000146986 -0.000303360 9 1 0.000048730 0.000184916 -0.000030359 10 1 0.000050119 -0.000030388 -0.000031225 11 16 -0.000572188 0.001257495 0.001796823 12 8 -0.000605127 -0.001507161 -0.002402307 13 8 -0.003003682 -0.001130635 0.002738701 14 6 0.001676176 0.000975064 -0.001202793 15 1 0.000490371 0.000285890 -0.000318143 16 1 -0.000708410 -0.000013662 -0.000367103 17 6 0.001992781 0.002292468 0.000434906 18 1 -0.000100253 -0.000340989 -0.000147195 19 1 0.000220227 -0.000168208 -0.000690612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003682 RMS 0.001068417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002771011 RMS 0.000580165 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -5.75D-04 DEPred=-6.60D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.1109D+00 5.1622D-01 Trust test= 8.71D-01 RLast= 1.72D-01 DXMaxT set to 6.61D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00940 0.01412 0.01638 0.01932 Eigenvalues --- 0.02085 0.02110 0.02117 0.02134 0.02146 Eigenvalues --- 0.02156 0.04802 0.05481 0.06511 0.07237 Eigenvalues --- 0.07881 0.09714 0.12159 0.12972 0.13891 Eigenvalues --- 0.15981 0.16005 0.16028 0.16085 0.17011 Eigenvalues --- 0.18797 0.20979 0.22028 0.22645 0.24259 Eigenvalues --- 0.24950 0.27035 0.32273 0.32493 0.32723 Eigenvalues --- 0.33038 0.33460 0.33781 0.34898 0.34946 Eigenvalues --- 0.35028 0.35039 0.36644 0.40461 0.41513 Eigenvalues --- 0.42978 0.44352 0.45831 0.46189 0.48343 Eigenvalues --- 0.81786 RFO step: Lambda=-1.23890820D-03 EMin= 1.15628870D-04 Quartic linear search produced a step of -0.08659. Iteration 1 RMS(Cart)= 0.09285879 RMS(Int)= 0.02348458 Iteration 2 RMS(Cart)= 0.02965749 RMS(Int)= 0.00276277 Iteration 3 RMS(Cart)= 0.00080707 RMS(Int)= 0.00267452 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00267452 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00267452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65427 -0.00116 -0.00032 -0.00418 -0.00583 2.64844 R2 2.64806 -0.00003 0.00022 0.00148 0.00132 2.64938 R3 2.84396 0.00031 0.00017 0.01272 0.01515 2.85911 R4 2.64513 -0.00020 -0.00003 0.00121 0.00047 2.64560 R5 2.86480 -0.00015 -0.00063 0.00614 0.00307 2.86786 R6 2.05509 0.00005 -0.00007 0.00034 0.00027 2.05536 R7 2.63048 0.00018 -0.00012 -0.00141 -0.00082 2.62966 R8 2.63159 -0.00024 -0.00007 -0.00228 -0.00197 2.62963 R9 2.05615 0.00026 -0.00006 0.00090 0.00084 2.05699 R10 2.63633 0.00097 -0.00005 0.00289 0.00396 2.64029 R11 2.05301 0.00002 -0.00005 -0.00002 -0.00007 2.05294 R12 2.05304 -0.00002 -0.00004 -0.00032 -0.00036 2.05268 R13 2.81019 0.00277 -0.00174 0.00728 0.00554 2.81573 R14 3.19132 -0.00037 -0.00085 0.00870 0.00776 3.19908 R15 3.50791 -0.00205 0.00359 -0.02486 -0.01912 3.48879 R16 2.73020 -0.00158 0.00053 -0.01821 -0.01992 2.71028 R17 2.06976 -0.00002 -0.00010 -0.00381 -0.00391 2.06585 R18 2.07258 0.00025 -0.00037 0.00185 0.00148 2.07406 R19 2.07415 -0.00027 -0.00006 -0.00016 -0.00023 2.07392 R20 2.06788 0.00020 -0.00022 0.00111 0.00089 2.06876 A1 2.08003 0.00042 -0.00075 0.00035 -0.00040 2.07964 A2 2.11417 -0.00109 0.00015 0.01012 0.00535 2.11952 A3 2.08888 0.00067 0.00058 -0.00997 -0.00502 2.08386 A4 2.08108 0.00034 0.00034 0.00068 0.00313 2.08421 A5 2.13936 0.00122 0.00016 -0.00060 -0.01011 2.12925 A6 2.06160 -0.00155 -0.00050 -0.00181 0.00456 2.06616 A7 2.07785 0.00003 -0.00038 -0.00094 -0.00079 2.07707 A8 2.11476 -0.00031 0.00065 -0.00011 -0.00052 2.11424 A9 2.09056 0.00028 -0.00028 0.00107 0.00132 2.09188 A10 2.11458 -0.00024 0.00018 0.00010 -0.00144 2.11313 A11 2.08013 0.00019 0.00006 -0.00154 -0.00062 2.07952 A12 2.08847 0.00005 -0.00024 0.00144 0.00206 2.09053 A13 2.08808 0.00006 -0.00025 -0.00035 -0.00048 2.08760 A14 2.09491 -0.00023 0.00003 0.00042 0.00037 2.09528 A15 2.10013 0.00017 0.00020 0.00006 0.00017 2.10030 A16 2.08750 -0.00027 -0.00021 -0.00034 -0.00007 2.08743 A17 2.09458 0.00010 0.00003 0.00022 0.00001 2.09459 A18 2.10109 0.00017 0.00018 0.00011 0.00006 2.10114 A19 1.92635 0.00069 0.00066 -0.01951 -0.01787 1.90849 A20 1.87326 -0.00030 0.00055 0.00286 0.00181 1.87506 A21 1.62673 -0.00023 -0.00309 0.00019 -0.00877 1.61795 A22 2.04555 0.00028 0.00083 -0.06408 -0.07466 1.97089 A23 2.03786 -0.00118 -0.00193 -0.02780 -0.04350 1.99436 A24 1.92599 0.00057 0.00153 0.00503 0.01092 1.93691 A25 1.91191 -0.00009 -0.00008 -0.00012 0.00214 1.91406 A26 1.80893 -0.00010 -0.00060 0.00356 0.00746 1.81639 A27 1.88756 0.00112 0.00212 0.01922 0.02529 1.91286 A28 1.88428 -0.00027 -0.00103 0.00224 0.00031 1.88458 A29 1.95033 0.00016 -0.00085 0.02709 0.02360 1.97393 A30 1.97014 0.00005 0.00177 -0.01411 -0.01212 1.95802 A31 1.95311 -0.00007 -0.00041 -0.00584 -0.00531 1.94780 A32 1.81645 0.00013 -0.00161 0.00286 0.00165 1.81810 A33 1.87661 -0.00043 0.00192 -0.00810 -0.00490 1.87171 A34 1.88975 0.00014 -0.00085 -0.00169 -0.00289 1.88686 D1 0.01323 -0.00007 0.00032 -0.00717 -0.00665 0.00658 D2 -3.07595 -0.00022 0.00043 0.03244 0.03299 -3.04297 D3 3.13907 0.00012 -0.00055 0.02927 0.02915 -3.11497 D4 0.04989 -0.00003 -0.00045 0.06888 0.06878 0.11867 D5 3.12253 -0.00001 -0.00034 0.00725 0.00683 3.12936 D6 -0.02520 0.00005 -0.00106 0.01118 0.00989 -0.01532 D7 -0.00354 -0.00018 0.00053 -0.02883 -0.02832 -0.03186 D8 3.13191 -0.00012 -0.00019 -0.02490 -0.02526 3.10665 D9 -0.59810 -0.00020 -0.00093 0.10382 0.10383 -0.49427 D10 1.44228 0.00011 -0.00239 0.11642 0.11375 1.55603 D11 -2.70378 0.00028 -0.00250 0.09927 0.09721 -2.60657 D12 2.52766 -0.00002 -0.00182 0.14054 0.13975 2.66741 D13 -1.71514 0.00030 -0.00329 0.15313 0.14967 -1.56547 D14 0.42198 0.00047 -0.00340 0.13599 0.13313 0.55511 D15 0.00948 0.00000 0.00078 -0.00418 -0.00341 0.00607 D16 -3.13377 0.00006 0.00057 -0.00159 -0.00086 -3.13463 D17 3.10100 0.00022 0.00069 -0.04199 -0.04205 3.05895 D18 -0.04225 0.00029 0.00049 -0.03940 -0.03951 -0.08176 D19 -0.07240 -0.00031 0.00010 -0.28548 -0.28414 -0.35654 D20 -2.13114 0.00020 0.00105 -0.27490 -0.27249 -2.40363 D21 2.07981 0.00023 0.00143 -0.28064 -0.28094 1.79887 D22 3.12105 -0.00051 0.00018 -0.24636 -0.24487 2.87618 D23 1.06231 0.00000 0.00114 -0.23578 -0.23321 0.82909 D24 -1.00993 0.00003 0.00152 -0.24152 -0.24167 -1.25159 D25 0.01420 0.00005 0.00068 -0.00372 -0.00294 0.01126 D26 -3.13250 -0.00006 0.00029 -0.00413 -0.00374 -3.13624 D27 -3.13358 0.00011 -0.00004 0.00023 0.00013 -3.13344 D28 0.00291 0.00000 -0.00043 -0.00018 -0.00067 0.00224 D29 -0.02064 0.00010 -0.00117 0.01173 0.01042 -0.01022 D30 3.13321 0.00002 0.00000 -0.00032 -0.00030 3.13291 D31 3.12263 0.00004 -0.00096 0.00912 0.00786 3.13049 D32 -0.00671 -0.00005 0.00020 -0.00292 -0.00286 -0.00958 D33 0.00874 -0.00013 0.00044 -0.00772 -0.00719 0.00156 D34 -3.12772 -0.00002 0.00083 -0.00731 -0.00639 -3.13411 D35 3.13805 -0.00004 -0.00073 0.00436 0.00357 -3.14157 D36 0.00158 0.00006 -0.00034 0.00477 0.00437 0.00595 D37 0.80377 -0.00138 -0.00497 -0.12000 -0.12329 0.68049 D38 -1.11291 -0.00109 -0.00441 -0.11941 -0.11842 -1.23133 D39 -0.95840 -0.00018 0.00213 -0.05544 -0.05332 -1.01172 D40 -3.08965 -0.00042 0.00145 -0.05499 -0.05276 3.14078 D41 1.19132 -0.00046 0.00237 -0.05100 -0.04820 1.14312 D42 1.00512 0.00041 0.00183 -0.07560 -0.07513 0.92999 D43 -1.12613 0.00017 0.00115 -0.07516 -0.07457 -1.20070 D44 -3.12835 0.00013 0.00207 -0.07116 -0.07001 3.08483 D45 0.74747 0.00070 0.00397 0.29319 0.29356 1.04103 D46 2.86887 0.00064 0.00434 0.28568 0.28729 -3.12703 D47 -1.41722 0.00076 0.00376 0.29787 0.30219 -1.11503 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.542422 0.001800 NO RMS Displacement 0.117228 0.001200 NO Predicted change in Energy=-1.098953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552093 -0.505790 0.567541 2 6 0 -0.748309 0.770368 0.022464 3 1 0 -1.472373 -2.394497 1.029400 4 6 0 -1.630170 -1.400743 0.616442 5 6 0 -2.015567 1.127337 -0.453576 6 6 0 -3.084186 0.238474 -0.387603 7 6 0 -2.889785 -1.036051 0.150825 8 1 0 -2.161467 2.117286 -0.882030 9 1 0 -4.062524 0.535747 -0.754592 10 1 0 -3.713439 -1.742358 0.202077 11 16 0 2.211270 -0.065512 0.324516 12 8 0 2.143463 -0.355530 -1.135432 13 8 0 1.554834 1.466066 0.623173 14 6 0 0.398304 1.744108 -0.178147 15 1 0 0.108214 2.756238 0.116001 16 1 0 0.681852 1.767539 -1.238176 17 6 0 0.789164 -0.927574 1.126311 18 1 0 0.890850 -0.680612 2.190791 19 1 0 0.954170 -2.003469 1.009332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401495 0.000000 3 H 2.151149 3.399199 0.000000 4 C 1.401992 2.417481 1.087649 0.000000 5 C 2.418996 1.399994 3.859740 2.772122 0.000000 6 C 2.806728 2.430512 3.396819 2.410250 1.391538 7 C 2.433029 2.804558 2.150890 1.391556 2.410354 8 H 3.401745 2.151584 4.948192 3.860599 1.088512 9 H 3.893066 3.412167 4.298587 3.397952 2.151889 10 H 3.414201 3.890764 2.476313 2.151373 3.398206 11 S 2.808751 3.090152 4.414777 4.077343 4.460321 12 O 3.191977 3.312207 4.681683 4.289737 4.467813 13 O 2.886253 2.479782 4.922698 4.285195 3.744581 14 C 2.553693 1.517609 4.699537 3.825725 2.506599 15 H 3.358679 2.164732 5.464671 4.533533 2.736454 16 H 3.154562 2.151494 5.206259 4.338556 2.881237 17 C 1.512976 2.542697 2.697370 2.517347 3.819060 18 H 2.178897 3.081206 3.141823 3.058220 4.325346 19 H 2.169574 3.400958 2.457929 2.682621 4.556466 6 7 8 9 10 6 C 0.000000 7 C 1.397180 0.000000 8 H 2.150768 3.397171 0.000000 9 H 1.086369 2.160011 2.476191 0.000000 10 H 2.160411 1.086233 4.298925 2.495364 0.000000 11 S 5.351764 5.195467 5.034003 6.394254 6.158651 12 O 5.314171 5.239385 4.971062 6.281218 6.165673 13 O 4.903995 5.122338 4.062096 5.858195 6.182719 14 C 3.799808 4.318453 2.680884 4.657404 5.404299 15 H 4.096850 4.834322 2.560426 4.804537 5.903373 16 H 4.152657 4.748266 2.886802 4.925472 5.806229 17 C 4.319079 3.807625 4.691570 5.405366 4.668138 18 H 4.826360 4.310568 5.156268 5.889884 5.126575 19 H 4.825563 4.055727 5.501369 5.892900 4.744093 11 12 13 14 15 11 S 0.000000 12 O 1.490019 0.000000 13 O 1.692878 2.599497 0.000000 14 C 2.610410 2.893174 1.434219 0.000000 15 H 3.525421 3.923190 2.003616 1.093198 0.000000 16 H 2.853279 2.579590 2.077884 1.097547 1.772112 17 C 1.846188 2.697562 2.562989 2.998711 3.880063 18 H 2.367454 3.569100 2.739805 3.425454 4.090136 19 H 2.409346 2.954680 3.542258 3.970318 4.916146 16 17 18 19 16 H 0.000000 17 C 3.586913 0.000000 18 H 4.218405 1.097473 0.000000 19 H 4.398403 1.094742 1.774769 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 0.569336 -0.657593 -0.266494 2 6 0 0.655859 0.735929 -0.144845 3 1 0 1.656606 -2.512268 -0.192556 4 6 0 1.728582 -1.430219 -0.109073 5 6 0 1.896373 1.327088 0.122809 6 6 0 3.045053 0.554213 0.262730 7 6 0 2.960390 -0.835573 0.146803 8 1 0 1.957399 2.409267 0.222912 9 1 0 4.000580 1.031002 0.462326 10 1 0 3.847839 -1.451506 0.260663 11 16 0 -2.214647 -0.398942 0.001126 12 8 0 -2.070885 -0.221388 1.473527 13 8 0 -1.723220 1.017388 -0.785222 14 6 0 -0.574406 1.623915 -0.177492 15 1 0 -0.395734 2.518133 -0.780429 16 1 0 -0.824169 1.946643 0.841367 17 6 0 -0.741052 -1.341778 -0.588780 18 1 0 -0.901350 -1.441980 -1.669850 19 1 0 -0.794784 -2.340131 -0.142836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1553346 0.7393170 0.6270387 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 707.3687441544 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= 4.10D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.019725 0.006041 -0.000210 Ang= 2.36 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) = -858.249092578 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.000453616 -0.001315840 0.000788512 2 6 0.000851986 0.001660088 -0.003074770 3 1 -0.000120699 -0.000062610 0.000050238 4 6 0.001138140 0.000009621 0.001002304 5 6 0.000441186 0.000446065 0.000336578 6 6 -0.000484816 -0.000787067 0.000612169 7 6 -0.000458945 0.000759534 -0.000614670 8 1 -0.000023335 -0.000197348 -0.000081976 9 1 -0.000074879 0.000022021 -0.000030903 10 1 -0.000061573 -0.000096067 -0.000057894 11 16 0.000724308 -0.000370757 0.001616458 12 8 0.000366876 -0.001353234 -0.001136897 13 8 0.002312281 -0.000298013 -0.000047241 14 6 -0.004476209 0.001751456 0.001349974 15 1 -0.000510425 0.000684722 -0.000102631 16 1 0.000681104 -0.000566935 0.000251241 17 6 -0.000946806 0.000133354 -0.000619637 18 1 -0.000149389 -0.000233315 0.000132708 19 1 0.000337578 -0.000185673 -0.000373564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004476209 RMS 0.001034099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902267 RMS 0.000592441 Search for a local minimum. Step number 13 out of a maximum of 111 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 12 13 DE= -6.36D-04 DEPred=-1.10D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-01 DXNew= 1.1109D+00 2.7423D+00 Trust test= 5.79D-01 RLast= 9.14D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.01026 0.01417 0.01643 0.01899 Eigenvalues --- 0.02084 0.02104 0.02110 0.02124 0.02141 Eigenvalues --- 0.02154 0.04759 0.05576 0.06561 0.07196 Eigenvalues --- 0.07787 0.09822 0.11857 0.12750 0.13589 Eigenvalues --- 0.15979 0.16001 0.16027 0.16078 0.16354 Eigenvalues --- 0.18455 0.20053 0.22012 0.22384 0.23636 Eigenvalues --- 0.24586 0.25625 0.32013 0.32483 0.32705 Eigenvalues --- 0.32995 0.33482 0.33828 0.34883 0.34946 Eigenvalues --- 0.35032 0.35044 0.36433 0.40191 0.41447 Eigenvalues --- 0.43215 0.44278 0.45825 0.46070 0.48210 Eigenvalues --- 0.77696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.99042033D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65066 0.34934 Iteration 1 RMS(Cart)= 0.02608463 RMS(Int)= 0.00093984 Iteration 2 RMS(Cart)= 0.00071418 RMS(Int)= 0.00074544 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00074544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64844 0.00193 0.00204 0.00062 0.00314 2.65158 R2 2.64938 -0.00049 -0.00046 -0.00032 -0.00067 2.64872 R3 2.85911 -0.00046 -0.00529 0.00233 -0.00350 2.85561 R4 2.64560 -0.00010 -0.00017 -0.00002 0.00003 2.64563 R5 2.86786 -0.00102 -0.00107 -0.00221 -0.00261 2.86525 R6 2.05536 0.00006 -0.00009 0.00006 -0.00003 2.05533 R7 2.62966 0.00068 0.00028 0.00088 0.00094 2.63060 R8 2.62963 0.00068 0.00069 0.00029 0.00086 2.63049 R9 2.05699 -0.00014 -0.00029 0.00001 -0.00028 2.05671 R10 2.64029 -0.00046 -0.00138 0.00025 -0.00147 2.63881 R11 2.05294 0.00008 0.00003 0.00015 0.00018 2.05312 R12 2.05268 0.00011 0.00013 0.00018 0.00031 2.05299 R13 2.81573 0.00136 -0.00193 0.00260 0.00067 2.81640 R14 3.19908 0.00161 -0.00271 0.00376 0.00093 3.20000 R15 3.48879 -0.00007 0.00668 -0.01040 -0.00426 3.48453 R16 2.71028 0.00290 0.00696 0.00059 0.00811 2.71839 R17 2.06585 0.00074 0.00137 0.00113 0.00250 2.06834 R18 2.07406 -0.00008 -0.00052 0.00019 -0.00033 2.07373 R19 2.07392 0.00006 0.00008 0.00033 0.00041 2.07434 R20 2.06876 0.00027 -0.00031 0.00078 0.00047 2.06923 A1 2.07964 0.00009 0.00014 0.00043 0.00055 2.08019 A2 2.11952 0.00061 -0.00187 0.00210 0.00175 2.12127 A3 2.08386 -0.00070 0.00175 -0.00280 -0.00238 2.08148 A4 2.08421 -0.00033 -0.00109 0.00033 -0.00142 2.08279 A5 2.12925 -0.00027 0.00353 0.00013 0.00627 2.13553 A6 2.06616 0.00064 -0.00159 0.00076 -0.00292 2.06324 A7 2.07707 0.00019 0.00027 0.00053 0.00065 2.07771 A8 2.11424 -0.00013 0.00018 -0.00070 -0.00019 2.11405 A9 2.09188 -0.00006 -0.00046 0.00017 -0.00045 2.09143 A10 2.11313 -0.00001 0.00050 -0.00058 0.00045 2.11358 A11 2.07952 0.00008 0.00022 0.00049 0.00045 2.07996 A12 2.09053 -0.00008 -0.00072 0.00009 -0.00090 2.08964 A13 2.08760 0.00015 0.00017 0.00031 0.00045 2.08805 A14 2.09528 -0.00007 -0.00013 -0.00026 -0.00037 2.09492 A15 2.10030 -0.00007 -0.00006 -0.00005 -0.00009 2.10021 A16 2.08743 0.00023 0.00002 0.00029 0.00017 2.08761 A17 2.09459 -0.00012 0.00000 0.00008 0.00014 2.09474 A18 2.10114 -0.00011 -0.00002 -0.00036 -0.00031 2.10083 A19 1.90849 0.00088 0.00624 0.00597 0.01201 1.92050 A20 1.87506 -0.00064 -0.00063 -0.00502 -0.00526 1.86980 A21 1.61795 -0.00067 0.00306 0.00305 0.00761 1.62556 A22 1.97089 0.00125 0.02608 0.00365 0.03298 2.00387 A23 1.99436 -0.00038 0.01520 -0.00700 0.01195 2.00630 A24 1.93691 0.00030 -0.00382 0.00428 -0.00071 1.93620 A25 1.91406 -0.00006 -0.00075 -0.00310 -0.00455 1.90951 A26 1.81639 0.00088 -0.00261 0.00764 0.00370 1.82009 A27 1.91286 -0.00084 -0.00884 -0.00243 -0.01224 1.90062 A28 1.88458 0.00016 -0.00011 0.00149 0.00167 1.88626 A29 1.97393 0.00070 -0.00824 0.00893 0.00146 1.97539 A30 1.95802 -0.00066 0.00423 -0.00262 0.00155 1.95957 A31 1.94780 0.00038 0.00186 -0.00273 -0.00116 1.94663 A32 1.81810 0.00017 -0.00058 0.00570 0.00504 1.82315 A33 1.87171 -0.00072 0.00171 -0.00779 -0.00650 1.86521 A34 1.88686 0.00009 0.00101 -0.00155 -0.00043 1.88643 D1 0.00658 -0.00003 0.00232 -0.00014 0.00207 0.00865 D2 -3.04297 -0.00054 -0.01152 -0.01589 -0.02753 -3.07050 D3 -3.11497 0.00027 -0.01018 0.01615 0.00578 -3.10919 D4 0.11867 -0.00024 -0.02403 0.00040 -0.02383 0.09484 D5 3.12936 0.00010 -0.00239 0.00284 0.00048 3.12984 D6 -0.01532 0.00012 -0.00345 0.00410 0.00075 -0.01457 D7 -0.03186 -0.00018 0.00989 -0.01306 -0.00310 -0.03495 D8 3.10665 -0.00016 0.00882 -0.01179 -0.00283 3.10382 D9 -0.49427 -0.00034 -0.03627 0.02179 -0.01484 -0.50911 D10 1.55603 -0.00010 -0.03974 0.03338 -0.00628 1.54975 D11 -2.60657 -0.00019 -0.03396 0.02753 -0.00657 -2.61314 D12 2.66741 -0.00005 -0.04882 0.03809 -0.01117 2.65625 D13 -1.56547 0.00019 -0.05229 0.04967 -0.00260 -1.56807 D14 0.55511 0.00011 -0.04651 0.04382 -0.00290 0.55222 D15 0.00607 -0.00003 0.00119 -0.00340 -0.00216 0.00392 D16 -3.13463 -0.00006 0.00030 -0.00299 -0.00271 -3.13734 D17 3.05895 0.00041 0.01469 0.01175 0.02671 3.08565 D18 -0.08176 0.00039 0.01380 0.01216 0.02615 -0.05561 D19 -0.35654 0.00117 0.09926 -0.02063 0.07826 -0.27828 D20 -2.40363 0.00008 0.09519 -0.02879 0.06597 -2.33766 D21 1.79887 -0.00026 0.09815 -0.03132 0.06724 1.86611 D22 2.87618 0.00072 0.08554 -0.03620 0.04890 2.92508 D23 0.82909 -0.00037 0.08147 -0.04437 0.03662 0.86571 D24 -1.25159 -0.00071 0.08443 -0.04690 0.03788 -1.21371 D25 0.01126 -0.00015 0.00103 -0.00452 -0.00351 0.00775 D26 -3.13624 -0.00007 0.00131 -0.00321 -0.00194 -3.13819 D27 -3.13344 -0.00013 -0.00005 -0.00325 -0.00324 -3.13668 D28 0.00224 -0.00005 0.00023 -0.00194 -0.00167 0.00057 D29 -0.01022 0.00000 -0.00364 0.00301 -0.00060 -0.01082 D30 3.13291 0.00002 0.00011 0.00163 0.00171 3.13462 D31 3.13049 0.00003 -0.00275 0.00259 -0.00004 3.13044 D32 -0.00958 0.00005 0.00100 0.00122 0.00227 -0.00730 D33 0.00156 0.00009 0.00251 0.00095 0.00341 0.00497 D34 -3.13411 0.00001 0.00223 -0.00037 0.00184 -3.13227 D35 -3.14157 0.00007 -0.00125 0.00233 0.00109 -3.14048 D36 0.00595 -0.00001 -0.00153 0.00102 -0.00048 0.00546 D37 0.68049 0.00000 0.04307 0.00108 0.04374 0.72422 D38 -1.23133 0.00079 0.04137 0.00424 0.04420 -1.18713 D39 -1.01172 -0.00100 0.01863 -0.03197 -0.01328 -1.02500 D40 3.14078 -0.00070 0.01843 -0.03758 -0.01937 3.12141 D41 1.14312 -0.00057 0.01684 -0.03517 -0.01844 1.12468 D42 0.92999 -0.00042 0.02625 -0.02541 0.00125 0.93124 D43 -1.20070 -0.00012 0.02605 -0.03102 -0.00485 -1.20554 D44 3.08483 0.00001 0.02446 -0.02861 -0.00391 3.08091 D45 1.04103 -0.00096 -0.10255 0.01606 -0.08570 0.95533 D46 -3.12703 -0.00021 -0.10036 0.02256 -0.07714 3.07901 D47 -1.11503 0.00005 -0.10557 0.02711 -0.07879 -1.19382 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.125761 0.001800 NO RMS Displacement 0.026106 0.001200 NO Predicted change in Energy=-1.991180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549001 -0.504095 0.563605 2 6 0 -0.744913 0.770419 0.010360 3 1 0 -1.469509 -2.389875 1.037143 4 6 0 -1.626683 -1.398658 0.617943 5 6 0 -2.013296 1.124159 -0.465138 6 6 0 -3.081773 0.234845 -0.393537 7 6 0 -2.886521 -1.036873 0.149182 8 1 0 -2.161336 2.111973 -0.897391 9 1 0 -4.060371 0.529872 -0.761922 10 1 0 -3.709992 -1.743455 0.202943 11 16 0 2.215260 -0.086726 0.314683 12 8 0 2.151048 -0.422080 -1.136049 13 8 0 1.580326 1.460311 0.581202 14 6 0 0.389111 1.761109 -0.167024 15 1 0 0.096370 2.756950 0.180220 16 1 0 0.646719 1.833727 -1.231257 17 6 0 0.788101 -0.923272 1.129238 18 1 0 0.889568 -0.666110 2.191547 19 1 0 0.949101 -2.001195 1.023573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403155 0.000000 3 H 2.151218 3.400996 0.000000 4 C 1.401640 2.419001 1.087632 0.000000 5 C 2.419438 1.400009 3.860179 2.772569 0.000000 6 C 2.806615 2.431231 3.396379 2.410127 1.391994 7 C 2.433022 2.805718 2.151048 1.392055 2.410388 8 H 3.402638 2.151752 4.948503 3.860910 1.088364 9 H 3.893049 3.412703 4.298153 3.397955 2.152155 10 H 3.414375 3.892087 2.476593 2.152043 3.398281 11 S 2.806652 3.096762 4.404993 4.071075 4.467107 12 O 3.191522 3.335101 4.658692 4.278019 4.492520 13 O 2.897108 2.491696 4.932880 4.296505 3.757918 14 C 2.558324 1.516227 4.704801 3.829324 2.503226 15 H 3.346327 2.164005 5.447577 4.519911 2.744665 16 H 3.180674 2.146830 5.240503 4.363050 2.857640 17 C 1.511123 2.543739 2.693735 2.513681 3.818617 18 H 2.178515 3.081026 3.141538 3.056857 4.323154 19 H 2.167301 3.402665 2.449680 2.676238 4.556304 6 7 8 9 10 6 C 0.000000 7 C 1.396400 0.000000 8 H 2.150508 3.396534 0.000000 9 H 1.086464 2.159335 2.475425 0.000000 10 H 2.159657 1.086395 4.298069 2.494343 0.000000 11 S 5.353834 5.192141 5.045591 6.397094 6.153523 12 O 5.325907 5.235159 5.007498 6.295070 6.155544 13 O 4.918033 5.135688 4.075652 5.872577 6.196343 14 C 3.798398 4.319543 2.676065 4.654862 5.405690 15 H 4.097659 4.826147 2.583501 4.808950 5.894281 16 H 4.142445 4.757072 2.841489 4.906832 5.816708 17 C 4.316944 3.804768 4.692454 5.403313 4.665143 18 H 4.823477 4.309010 5.154348 5.886871 5.125541 19 H 4.822450 4.050491 5.503007 5.889746 4.737828 11 12 13 14 15 11 S 0.000000 12 O 1.490372 0.000000 13 O 1.693368 2.611144 0.000000 14 C 2.642225 2.968122 1.438511 0.000000 15 H 3.548840 4.007555 2.011016 1.094521 0.000000 16 H 2.922052 2.713067 2.072696 1.097373 1.774117 17 C 1.843934 2.690789 2.570882 3.007556 3.863051 18 H 2.369760 3.567041 2.755363 3.421214 4.048696 19 H 2.402265 2.932960 3.546289 3.985730 4.906969 16 17 18 19 16 H 0.000000 17 C 3.632213 0.000000 18 H 4.245439 1.097692 0.000000 19 H 4.458960 1.094991 1.774869 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 0.565508 -0.650040 -0.275538 2 6 0 0.660729 0.742681 -0.133741 3 1 0 1.640240 -2.512899 -0.226090 4 6 0 1.718727 -1.432671 -0.126651 5 6 0 1.905651 1.320454 0.142616 6 6 0 3.048675 0.536951 0.274022 7 6 0 2.954190 -0.849923 0.141407 8 1 0 1.975779 2.400618 0.256037 9 1 0 4.007185 1.004205 0.482194 10 1 0 3.837112 -1.473502 0.250267 11 16 0 -2.216095 -0.395828 -0.001024 12 8 0 -2.075029 -0.277619 1.477941 13 8 0 -1.735193 1.046399 -0.746819 14 6 0 -0.553496 1.648998 -0.190241 15 1 0 -0.364957 2.515927 -0.831226 16 1 0 -0.782623 2.014921 0.818634 17 6 0 -0.744653 -1.322315 -0.614679 18 1 0 -0.903207 -1.402116 -1.697925 19 1 0 -0.802223 -2.328963 -0.187654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1391385 0.7384829 0.6251774 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 706.3634049828 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= 4.10D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007569 -0.000147 0.001542 Ang= -0.89 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) = -858.249204611 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000083935 0.000019889 0.000299658 2 6 0.000158855 0.000433335 0.000180651 3 1 -0.000019097 -0.000035516 -0.000009447 4 6 0.000413995 0.000095124 0.000199039 5 6 0.000292065 0.000068329 0.000097369 6 6 -0.000177837 -0.000266214 -0.000051802 7 6 -0.000240513 0.000141926 -0.000097058 8 1 -0.000034924 -0.000037615 -0.000055501 9 1 0.000001637 0.000047800 -0.000000032 10 1 0.000022521 -0.000023391 0.000036737 11 16 -0.000123321 0.001236909 -0.000158639 12 8 -0.000019570 -0.000396770 -0.000612895 13 8 0.000161312 -0.000169745 0.001272399 14 6 -0.000494368 -0.000820461 -0.000794402 15 1 0.000337313 -0.000174284 0.000019256 16 1 0.000231489 0.000139354 -0.000226367 17 6 -0.000450025 -0.000088537 0.000123001 18 1 -0.000150269 -0.000108039 -0.000034004 19 1 0.000174673 -0.000062094 -0.000187962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272399 RMS 0.000345211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686470 RMS 0.000186455 Search for a local minimum. Step number 14 out of a maximum of 111 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 13 14 DE= -1.12D-04 DEPred=-1.99D-04 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.8682D+00 6.6855D-01 Trust test= 5.63D-01 RLast= 2.23D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00943 0.01499 0.01639 0.01986 Eigenvalues --- 0.02081 0.02110 0.02112 0.02126 0.02140 Eigenvalues --- 0.02160 0.04874 0.05808 0.06537 0.07196 Eigenvalues --- 0.07766 0.09841 0.11963 0.12734 0.13318 Eigenvalues --- 0.15972 0.16001 0.16025 0.16083 0.16714 Eigenvalues --- 0.18676 0.20072 0.22012 0.22475 0.23785 Eigenvalues --- 0.24515 0.25656 0.32044 0.32504 0.32667 Eigenvalues --- 0.32972 0.33398 0.33665 0.34883 0.34945 Eigenvalues --- 0.35023 0.35040 0.36625 0.40271 0.41398 Eigenvalues --- 0.42770 0.44205 0.45824 0.46067 0.47834 Eigenvalues --- 0.77510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.21154896D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03225 0.20254 -0.23478 Iteration 1 RMS(Cart)= 0.03701180 RMS(Int)= 0.00110003 Iteration 2 RMS(Cart)= 0.00119494 RMS(Int)= 0.00052508 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00052508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.00007 -0.00127 0.00163 0.00002 2.65160 R2 2.64872 -0.00021 0.00029 -0.00078 -0.00058 2.64814 R3 2.85561 -0.00036 0.00344 -0.00064 0.00314 2.85875 R4 2.64563 -0.00007 0.00011 -0.00004 -0.00008 2.64556 R5 2.86525 -0.00028 0.00064 -0.00181 -0.00160 2.86366 R6 2.05533 0.00003 0.00006 0.00013 0.00019 2.05551 R7 2.63060 0.00020 -0.00016 0.00078 0.00077 2.63138 R8 2.63049 0.00024 -0.00043 0.00100 0.00065 2.63114 R9 2.05671 -0.00001 0.00019 -0.00031 -0.00012 2.05659 R10 2.63881 -0.00007 0.00088 -0.00095 0.00017 2.63899 R11 2.05312 0.00001 -0.00001 0.00010 0.00009 2.05321 R12 2.05299 0.00000 -0.00007 0.00009 0.00001 2.05300 R13 2.81640 0.00069 0.00132 0.00150 0.00282 2.81922 R14 3.20000 -0.00054 0.00185 0.00059 0.00255 3.20255 R15 3.48453 0.00030 -0.00463 0.00247 -0.00182 3.48271 R16 2.71839 0.00017 -0.00442 0.00276 -0.00202 2.71637 R17 2.06834 -0.00024 -0.00084 -0.00029 -0.00113 2.06722 R18 2.07373 0.00028 0.00034 0.00072 0.00105 2.07479 R19 2.07434 -0.00007 -0.00004 -0.00005 -0.00009 2.07425 R20 2.06923 0.00010 0.00022 0.00040 0.00062 2.06986 A1 2.08019 0.00015 -0.00008 0.00019 0.00014 2.08033 A2 2.12127 -0.00005 0.00131 0.00272 0.00286 2.12413 A3 2.08148 -0.00010 -0.00125 -0.00285 -0.00313 2.07835 A4 2.08279 -0.00008 0.00069 -0.00073 0.00040 2.08319 A5 2.13553 -0.00004 -0.00217 -0.00219 -0.00622 2.12931 A6 2.06324 0.00012 0.00098 0.00301 0.00544 2.06868 A7 2.07771 0.00003 -0.00016 0.00048 0.00044 2.07815 A8 2.11405 -0.00001 -0.00013 0.00008 -0.00029 2.11375 A9 2.09143 -0.00002 0.00029 -0.00056 -0.00015 2.09128 A10 2.11358 0.00004 -0.00032 0.00045 -0.00024 2.11334 A11 2.07996 0.00003 -0.00013 0.00003 0.00009 2.08005 A12 2.08964 -0.00007 0.00046 -0.00048 0.00016 2.08980 A13 2.08805 -0.00004 -0.00010 -0.00022 -0.00029 2.08776 A14 2.09492 -0.00003 0.00008 0.00014 0.00019 2.09511 A15 2.10021 0.00006 0.00004 0.00009 0.00010 2.10031 A16 2.08761 -0.00005 -0.00001 0.00024 0.00033 2.08793 A17 2.09474 -0.00002 0.00001 -0.00035 -0.00039 2.09435 A18 2.10083 0.00007 0.00000 0.00011 0.00006 2.10090 A19 1.92050 0.00032 -0.00381 0.00293 -0.00069 1.91981 A20 1.86980 -0.00006 0.00025 -0.00138 -0.00143 1.86837 A21 1.62556 0.00008 -0.00181 0.00158 -0.00139 1.62417 A22 2.00387 -0.00060 -0.01646 -0.00485 -0.02347 1.98040 A23 2.00630 0.00018 -0.00983 -0.00050 -0.01289 1.99341 A24 1.93620 -0.00001 0.00254 0.00054 0.00390 1.94010 A25 1.90951 0.00034 0.00036 0.00234 0.00311 1.91262 A26 1.82009 -0.00040 0.00187 0.00025 0.00308 1.82317 A27 1.90062 -0.00009 0.00554 -0.00409 0.00206 1.90267 A28 1.88626 -0.00006 0.00013 0.00140 0.00133 1.88759 A29 1.97539 -0.00012 0.00559 0.00406 0.00891 1.98429 A30 1.95957 0.00001 -0.00280 -0.00269 -0.00541 1.95416 A31 1.94663 0.00005 -0.00128 0.00091 -0.00012 1.94651 A32 1.82315 0.00007 0.00055 0.00000 0.00064 1.82379 A33 1.86521 -0.00002 -0.00136 -0.00273 -0.00370 1.86150 A34 1.88643 0.00002 -0.00069 0.00026 -0.00053 1.88590 D1 0.00865 -0.00002 -0.00149 -0.00069 -0.00208 0.00657 D2 -3.07050 0.00005 0.00686 -0.00254 0.00441 -3.06609 D3 -3.10919 -0.00014 0.00703 -0.00333 0.00388 -3.10532 D4 0.09484 -0.00007 0.01538 -0.00518 0.01037 0.10521 D5 3.12984 -0.00003 0.00162 0.00027 0.00187 3.13170 D6 -0.01457 -0.00002 0.00235 0.00142 0.00369 -0.01088 D7 -0.03495 0.00009 -0.00675 0.00293 -0.00386 -0.03881 D8 3.10382 0.00010 -0.00602 0.00408 -0.00203 3.10179 D9 -0.50911 0.00022 0.02390 0.01925 0.04343 -0.46568 D10 1.54975 0.00023 0.02650 0.02016 0.04659 1.59635 D11 -2.61314 0.00030 0.02261 0.01924 0.04198 -2.57115 D12 2.65625 0.00010 0.03245 0.01656 0.04934 2.70559 D13 -1.56807 0.00011 0.03506 0.01747 0.05250 -1.51557 D14 0.55222 0.00018 0.03116 0.01655 0.04789 0.60011 D15 0.00392 0.00003 -0.00087 0.00004 -0.00087 0.00304 D16 -3.13734 0.00005 -0.00029 0.00004 -0.00025 -3.13759 D17 3.08565 -0.00004 -0.00901 0.00164 -0.00755 3.07810 D18 -0.05561 -0.00002 -0.00843 0.00163 -0.00692 -0.06253 D19 -0.27828 -0.00033 -0.06419 -0.01444 -0.07830 -0.35658 D20 -2.33766 0.00008 -0.06185 -0.01481 -0.07635 -2.41400 D21 1.86611 -0.00005 -0.06379 -0.01836 -0.08242 1.78369 D22 2.92508 -0.00026 -0.05591 -0.01614 -0.07169 2.85339 D23 0.86571 0.00015 -0.05357 -0.01652 -0.06974 0.79597 D24 -1.21371 0.00002 -0.05552 -0.02006 -0.07581 -1.28952 D25 0.00775 0.00004 -0.00080 -0.00150 -0.00229 0.00546 D26 -3.13819 0.00001 -0.00094 -0.00033 -0.00124 -3.13942 D27 -3.13668 0.00006 -0.00007 -0.00034 -0.00045 -3.13713 D28 0.00057 0.00003 -0.00021 0.00084 0.00060 0.00117 D29 -0.01082 0.00000 0.00243 -0.00011 0.00230 -0.00852 D30 3.13462 -0.00001 -0.00002 -0.00038 -0.00038 3.13424 D31 3.13044 -0.00003 0.00184 -0.00010 0.00166 3.13211 D32 -0.00730 -0.00004 -0.00060 -0.00037 -0.00101 -0.00832 D33 0.00497 -0.00003 -0.00158 0.00083 -0.00071 0.00425 D34 -3.13227 0.00000 -0.00144 -0.00035 -0.00177 -3.13404 D35 -3.14048 -0.00002 0.00087 0.00110 0.00197 -3.13851 D36 0.00546 0.00001 0.00101 -0.00008 0.00092 0.00638 D37 0.72422 -0.00025 -0.02754 -0.00183 -0.02904 0.69518 D38 -1.18713 -0.00027 -0.02638 -0.00153 -0.02680 -1.21393 D39 -1.02500 -0.00010 -0.01295 -0.01717 -0.03012 -1.05512 D40 3.12141 -0.00008 -0.01301 -0.01620 -0.02905 3.09237 D41 1.12468 -0.00013 -0.01191 -0.01535 -0.02718 1.09750 D42 0.93124 0.00026 -0.01760 -0.01375 -0.03160 0.89963 D43 -1.20554 0.00027 -0.01766 -0.01278 -0.03053 -1.23607 D44 3.08091 0.00023 -0.01656 -0.01193 -0.02867 3.05225 D45 0.95533 0.00049 0.06616 0.01684 0.08244 1.03777 D46 3.07901 0.00030 0.06496 0.01740 0.08192 -3.12225 D47 -1.19382 -0.00001 0.06841 0.01731 0.08591 -1.10791 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.162020 0.001800 NO RMS Displacement 0.037065 0.001200 NO Predicted change in Energy=-3.310530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551124 -0.505999 0.554117 2 6 0 -0.749084 0.770014 0.005039 3 1 0 -1.472771 -2.388980 1.036848 4 6 0 -1.630705 -1.397060 0.619346 5 6 0 -2.020768 1.128229 -0.458006 6 6 0 -3.090875 0.240969 -0.378985 7 6 0 -2.893852 -1.031653 0.161204 8 1 0 -2.170138 2.117291 -0.886768 9 1 0 -4.072303 0.539174 -0.737282 10 1 0 -3.718587 -1.736171 0.222314 11 16 0 2.220309 -0.053528 0.354088 12 8 0 2.200927 -0.363929 -1.104999 13 8 0 1.544449 1.475852 0.630280 14 6 0 0.392438 1.748355 -0.185102 15 1 0 0.093704 2.762881 0.094482 16 1 0 0.695594 1.759615 -1.240290 17 6 0 0.788713 -0.932089 1.112507 18 1 0 0.872760 -0.718740 2.185931 19 1 0 0.963522 -2.003205 0.964591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403169 0.000000 3 H 2.151298 3.401117 0.000000 4 C 1.401334 2.418850 1.087730 0.000000 5 C 2.419700 1.399968 3.860783 2.773070 0.000000 6 C 2.806951 2.431326 3.396980 2.410788 1.392337 7 C 2.432913 2.805427 2.151409 1.392465 2.410557 8 H 3.402794 2.151714 4.949051 3.861351 1.088298 9 H 3.893431 3.412933 4.298744 3.398654 2.152621 10 H 3.414123 3.891802 2.476553 2.152181 3.398561 11 S 2.815242 3.101186 4.422595 4.087267 4.476917 12 O 3.216619 3.349713 4.710032 4.326907 4.524140 13 O 2.885301 2.479804 4.919943 4.281979 3.743792 14 C 2.553208 1.515381 4.699970 3.825426 2.506511 15 H 3.363427 2.165597 5.466587 4.533671 2.729161 16 H 3.147572 2.148779 5.205575 4.339875 2.896419 17 C 1.512784 2.547245 2.691202 2.512566 3.821597 18 H 2.176126 3.098880 3.100260 3.030122 4.332921 19 H 2.168932 3.397720 2.467705 2.686376 4.553641 6 7 8 9 10 6 C 0.000000 7 C 1.396491 0.000000 8 H 2.150857 3.396742 0.000000 9 H 1.086511 2.159519 2.476092 0.000000 10 H 2.159784 1.086402 4.298480 2.494622 0.000000 11 S 5.369618 5.210430 5.052545 6.413997 6.174070 12 O 5.375515 5.292060 5.030933 6.348562 6.219764 13 O 4.902018 5.119193 4.063378 5.856236 6.179246 14 C 3.800431 4.318342 2.682396 4.658427 5.404484 15 H 4.089713 4.829951 2.550416 4.795031 5.898421 16 H 4.169590 4.758097 2.909524 4.947256 5.817623 17 C 4.318775 3.804757 4.695809 5.405166 4.664198 18 H 4.817700 4.287750 5.171439 5.880576 5.096217 19 H 4.824898 4.058162 5.497804 5.892334 4.748097 11 12 13 14 15 11 S 0.000000 12 O 1.491864 0.000000 13 O 1.694718 2.612843 0.000000 14 C 2.622713 2.928922 1.437441 0.000000 15 H 3.538645 3.956777 2.012011 1.093925 0.000000 16 H 2.855571 2.606486 2.073670 1.097930 1.774945 17 C 1.842970 2.689700 2.569408 3.004264 3.895153 18 H 2.369398 3.566531 2.772625 3.455296 4.135549 19 H 2.398639 2.915751 3.543032 3.965115 4.922322 16 17 18 19 16 H 0.000000 17 C 3.576255 0.000000 18 H 4.232331 1.097644 0.000000 19 H 4.369451 1.095321 1.774757 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 0.571051 -0.655549 -0.248746 2 6 0 0.663815 0.738744 -0.121367 3 1 0 1.652834 -2.514441 -0.200284 4 6 0 1.728650 -1.433085 -0.110396 5 6 0 1.910214 1.323314 0.132948 6 6 0 3.057547 0.544412 0.257619 7 6 0 2.965695 -0.843879 0.137624 8 1 0 1.978175 2.404688 0.234944 9 1 0 4.017396 1.016486 0.448254 10 1 0 3.851938 -1.463893 0.239723 11 16 0 -2.222559 -0.391015 -0.022138 12 8 0 -2.123076 -0.239641 1.458689 13 8 0 -1.707274 1.031321 -0.786019 14 6 0 -0.559515 1.632106 -0.163170 15 1 0 -0.369833 2.534086 -0.752343 16 1 0 -0.825813 1.939453 0.856671 17 6 0 -0.739880 -1.339123 -0.569216 18 1 0 -0.881041 -1.470413 -1.649799 19 1 0 -0.805366 -2.324811 -0.096081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1607741 0.7345021 0.6220128 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 706.3190747370 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= 4.10D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005083 0.002185 0.000064 Ang= 0.63 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) = -858.249265563 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000299505 -0.000140068 0.000318986 2 6 -0.000134026 0.000657465 -0.000554770 3 1 -0.000065833 0.000008850 0.000005638 4 6 0.000217406 0.000034895 0.000080993 5 6 0.000237286 -0.000128141 0.000123864 6 6 -0.000082851 -0.000312892 0.000108373 7 6 -0.000137676 0.000261310 -0.000087415 8 1 -0.000006609 -0.000021885 -0.000008403 9 1 0.000036551 0.000013789 -0.000019496 10 1 0.000013689 -0.000019945 0.000021057 11 16 0.000163787 0.000114454 -0.000069575 12 8 0.000091289 0.000184342 0.000373036 13 8 0.001147018 -0.000301043 -0.000203088 14 6 -0.001439599 -0.000038078 -0.000332938 15 1 0.000059864 -0.000033633 0.000076947 16 1 0.000172295 0.000182295 0.000140449 17 6 -0.000604822 -0.000402488 -0.000004821 18 1 -0.000044832 -0.000123982 0.000094156 19 1 0.000077559 0.000064755 -0.000062991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439599 RMS 0.000320405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990871 RMS 0.000161369 Search for a local minimum. Step number 15 out of a maximum of 111 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 13 14 15 DE= -6.10D-05 DEPred=-3.31D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.8682D+00 8.3152D-01 Trust test= 1.84D+00 RLast= 2.77D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00851 0.01481 0.01642 0.01939 Eigenvalues --- 0.02079 0.02108 0.02111 0.02125 0.02143 Eigenvalues --- 0.02159 0.04825 0.05779 0.06546 0.07307 Eigenvalues --- 0.07759 0.09903 0.11957 0.12153 0.13585 Eigenvalues --- 0.15935 0.16001 0.16015 0.16085 0.16401 Eigenvalues --- 0.18656 0.20133 0.22012 0.22477 0.23603 Eigenvalues --- 0.24485 0.25666 0.32047 0.32281 0.32653 Eigenvalues --- 0.33005 0.33355 0.33564 0.34884 0.34943 Eigenvalues --- 0.35026 0.35041 0.36619 0.40128 0.41418 Eigenvalues --- 0.42391 0.44118 0.45818 0.46147 0.47550 Eigenvalues --- 0.78391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.46603228D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06570 -0.00751 -0.17651 0.11832 Iteration 1 RMS(Cart)= 0.01217272 RMS(Int)= 0.00032423 Iteration 2 RMS(Cart)= 0.00015300 RMS(Int)= 0.00029772 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65160 0.00045 0.00087 0.00023 0.00129 2.65290 R2 2.64814 -0.00009 -0.00023 -0.00009 -0.00027 2.64786 R3 2.85875 -0.00015 -0.00179 -0.00010 -0.00208 2.85667 R4 2.64556 -0.00021 -0.00006 -0.00053 -0.00051 2.64505 R5 2.86366 -0.00021 -0.00062 -0.00069 -0.00107 2.86259 R6 2.05551 -0.00002 -0.00002 -0.00004 -0.00006 2.05545 R7 2.63138 0.00006 0.00020 0.00009 0.00021 2.63158 R8 2.63114 0.00012 0.00033 0.00005 0.00033 2.63147 R9 2.05659 -0.00002 -0.00012 0.00010 -0.00002 2.05656 R10 2.63899 -0.00026 -0.00054 -0.00022 -0.00090 2.63808 R11 2.05321 -0.00002 0.00002 -0.00008 -0.00005 2.05315 R12 2.05300 0.00000 0.00006 -0.00002 0.00004 2.05304 R13 2.81922 -0.00041 -0.00043 -0.00005 -0.00048 2.81873 R14 3.20255 -0.00015 -0.00070 -0.00136 -0.00212 3.20043 R15 3.48271 0.00042 0.00189 0.00072 0.00242 3.48513 R16 2.71637 0.00099 0.00270 0.00115 0.00406 2.72043 R17 2.06722 -0.00003 0.00053 -0.00041 0.00012 2.06734 R18 2.07479 -0.00008 -0.00013 0.00001 -0.00012 2.07467 R19 2.07425 0.00007 0.00005 0.00012 0.00016 2.07441 R20 2.06986 -0.00004 -0.00004 -0.00011 -0.00015 2.06971 A1 2.08033 -0.00006 0.00009 -0.00011 -0.00003 2.08030 A2 2.12413 0.00030 -0.00034 0.00095 0.00126 2.12539 A3 2.07835 -0.00024 0.00025 -0.00084 -0.00114 2.07721 A4 2.08319 -0.00011 -0.00043 -0.00012 -0.00080 2.08240 A5 2.12931 -0.00013 0.00115 0.00031 0.00251 2.13182 A6 2.06868 0.00024 -0.00035 -0.00010 -0.00129 2.06740 A7 2.07815 0.00004 0.00016 0.00013 0.00022 2.07837 A8 2.11375 0.00004 0.00003 0.00020 0.00036 2.11412 A9 2.09128 -0.00008 -0.00019 -0.00033 -0.00059 2.09069 A10 2.11334 0.00008 0.00018 0.00023 0.00062 2.11396 A11 2.08005 -0.00003 0.00010 0.00001 0.00001 2.08006 A12 2.08980 -0.00005 -0.00029 -0.00024 -0.00063 2.08917 A13 2.08776 0.00003 0.00006 0.00005 0.00010 2.08786 A14 2.09511 -0.00005 -0.00005 -0.00041 -0.00046 2.09466 A15 2.10031 0.00001 -0.00002 0.00037 0.00036 2.10067 A16 2.08793 0.00001 0.00004 -0.00024 -0.00025 2.08768 A17 2.09435 -0.00004 -0.00002 -0.00013 -0.00012 2.09423 A18 2.10090 0.00003 -0.00002 0.00037 0.00037 2.10127 A19 1.91981 -0.00014 0.00277 -0.00103 0.00164 1.92145 A20 1.86837 0.00006 -0.00061 0.00024 -0.00020 1.86817 A21 1.62417 0.00000 0.00139 0.00100 0.00303 1.62720 A22 1.98040 0.00023 0.00921 0.00059 0.01105 1.99145 A23 1.99341 -0.00006 0.00499 -0.00096 0.00550 1.99891 A24 1.94010 0.00008 -0.00108 0.00007 -0.00146 1.93864 A25 1.91262 0.00022 -0.00031 0.00281 0.00224 1.91486 A26 1.82317 0.00002 -0.00047 -0.00256 -0.00357 1.81960 A27 1.90267 -0.00022 -0.00357 0.00123 -0.00269 1.89998 A28 1.88759 -0.00006 0.00015 -0.00084 -0.00058 1.88701 A29 1.98429 -0.00001 -0.00212 0.00060 -0.00114 1.98316 A30 1.95416 -0.00007 0.00117 0.00031 0.00144 1.95560 A31 1.94651 0.00010 0.00055 -0.00036 0.00006 1.94658 A32 1.82379 0.00004 0.00014 0.00142 0.00151 1.82530 A33 1.86150 -0.00003 -0.00004 -0.00182 -0.00207 1.85943 A34 1.88590 -0.00003 0.00028 -0.00017 0.00017 1.88607 D1 0.00657 0.00002 0.00077 -0.00151 -0.00079 0.00577 D2 -3.06609 -0.00001 -0.00522 -0.00321 -0.00847 -3.07456 D3 -3.10532 0.00006 -0.00286 -0.00154 -0.00450 -3.10982 D4 0.10521 0.00003 -0.00884 -0.00324 -0.01218 0.09303 D5 3.13170 0.00001 -0.00066 0.00055 -0.00009 3.13161 D6 -0.01088 -0.00002 -0.00088 0.00027 -0.00057 -0.01145 D7 -0.03881 -0.00001 0.00292 0.00062 0.00356 -0.03525 D8 3.10179 -0.00005 0.00269 0.00033 0.00308 3.10487 D9 -0.46568 0.00009 -0.01030 0.00621 -0.00425 -0.46993 D10 1.59635 0.00007 -0.01076 0.00867 -0.00205 1.59429 D11 -2.57115 0.00006 -0.00913 0.00842 -0.00078 -2.57193 D12 2.70559 0.00012 -0.01394 0.00616 -0.00797 2.69762 D13 -1.51557 0.00011 -0.01441 0.00863 -0.00577 -1.52135 D14 0.60011 0.00010 -0.01277 0.00838 -0.00450 0.59562 D15 0.00304 -0.00002 0.00022 0.00060 0.00085 0.00390 D16 -3.13759 0.00000 -0.00007 0.00103 0.00096 -3.13663 D17 3.07810 0.00000 0.00603 0.00226 0.00840 3.08650 D18 -0.06253 0.00002 0.00574 0.00269 0.00850 -0.05403 D19 -0.35658 0.00016 0.03303 -0.00036 0.03248 -0.32410 D20 -2.41400 0.00012 0.03106 0.00353 0.03441 -2.37959 D21 1.78369 0.00000 0.03174 0.00270 0.03460 1.81829 D22 2.85339 0.00015 0.02711 -0.00205 0.02485 2.87824 D23 0.79597 0.00010 0.02514 0.00184 0.02678 0.82275 D24 -1.28952 -0.00002 0.02582 0.00102 0.02697 -1.26255 D25 0.00546 0.00001 -0.00001 0.00189 0.00188 0.00734 D26 -3.13942 0.00002 0.00025 0.00020 0.00043 -3.13900 D27 -3.13713 -0.00002 -0.00023 0.00161 0.00140 -3.13573 D28 0.00117 -0.00002 0.00002 -0.00009 -0.00006 0.00112 D29 -0.00852 0.00001 -0.00112 0.00156 0.00045 -0.00807 D30 3.13424 0.00002 0.00011 0.00031 0.00041 3.13465 D31 3.13211 -0.00001 -0.00082 0.00113 0.00035 3.13246 D32 -0.00832 0.00000 0.00040 -0.00012 0.00030 -0.00801 D33 0.00425 -0.00001 0.00100 -0.00279 -0.00181 0.00244 D34 -3.13404 -0.00001 0.00075 -0.00108 -0.00035 -3.13439 D35 -3.13851 -0.00001 -0.00023 -0.00154 -0.00177 -3.14028 D36 0.00638 -0.00001 -0.00049 0.00017 -0.00030 0.00608 D37 0.69518 0.00027 0.01522 0.00120 0.01625 0.71143 D38 -1.21393 0.00023 0.01482 0.00073 0.01494 -1.19900 D39 -1.05512 -0.00006 0.00356 -0.00404 -0.00047 -1.05559 D40 3.09237 0.00002 0.00321 -0.00574 -0.00263 3.08974 D41 1.09750 0.00004 0.00284 -0.00542 -0.00262 1.09488 D42 0.89963 -0.00019 0.00689 -0.00473 0.00230 0.90193 D43 -1.23607 -0.00012 0.00654 -0.00643 0.00015 -1.23592 D44 3.05225 -0.00009 0.00617 -0.00611 0.00016 3.05240 D45 1.03777 -0.00014 -0.03430 0.00153 -0.03247 1.00530 D46 -3.12225 -0.00006 -0.03310 -0.00069 -0.03355 3.12738 D47 -1.10791 -0.00022 -0.03469 -0.00239 -0.03720 -1.14511 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.062894 0.001800 NO RMS Displacement 0.012178 0.001200 NO Predicted change in Energy=-1.185748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550610 -0.504497 0.556742 2 6 0 -0.747737 0.770279 0.002765 3 1 0 -1.473134 -2.385934 1.043725 4 6 0 -1.630114 -1.395366 0.622750 5 6 0 -2.018462 1.125360 -0.464497 6 6 0 -3.088605 0.237957 -0.384505 7 6 0 -2.892813 -1.031812 0.161575 8 1 0 -2.167737 2.112445 -0.897796 9 1 0 -4.068958 0.534688 -0.746861 10 1 0 -3.717378 -1.736454 0.223940 11 16 0 2.220892 -0.062670 0.345378 12 8 0 2.196336 -0.384365 -1.110921 13 8 0 1.557081 1.472186 0.613402 14 6 0 0.389346 1.754339 -0.179818 15 1 0 0.091567 2.761084 0.127764 16 1 0 0.679764 1.792510 -1.237890 17 6 0 0.787729 -0.931600 1.114969 18 1 0 0.875560 -0.713400 2.187202 19 1 0 0.959482 -2.003720 0.971394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403853 0.000000 3 H 2.151281 3.401688 0.000000 4 C 1.401190 2.419295 1.087699 0.000000 5 C 2.419494 1.399699 3.860221 2.772540 0.000000 6 C 2.806885 2.431667 3.396232 2.410291 1.392512 7 C 2.433133 2.806083 2.151121 1.392574 2.410363 8 H 3.402818 2.151469 4.948474 3.860808 1.088287 9 H 3.893336 3.412909 4.298201 3.398368 2.152477 10 H 3.414220 3.892479 2.475985 2.152223 3.398565 11 S 2.814446 3.102249 4.419398 4.084514 4.476542 12 O 3.215781 3.352770 4.702530 4.320817 4.523456 13 O 2.890129 2.485506 4.924680 4.287324 3.750555 14 C 2.555069 1.514816 4.701888 3.826614 2.504835 15 H 3.355656 2.164107 5.457020 4.526065 2.734700 16 H 3.163979 2.149869 5.224953 4.354316 2.885073 17 C 1.511682 2.547753 2.689175 2.510641 3.821060 18 H 2.176235 3.099704 3.101818 3.031664 4.334502 19 H 2.167945 3.398222 2.463522 2.682844 4.552041 6 7 8 9 10 6 C 0.000000 7 C 1.396013 0.000000 8 H 2.150621 3.396227 0.000000 9 H 1.086482 2.159282 2.475226 0.000000 10 H 2.159598 1.086424 4.298105 2.494825 0.000000 11 S 5.367854 5.207974 5.053382 6.411867 6.170846 12 O 5.370807 5.285628 5.032357 6.342800 6.211442 13 O 4.909332 5.125984 4.070371 5.863577 6.186030 14 C 3.799665 4.318768 2.680002 4.656776 5.404983 15 H 4.091709 4.826357 2.564558 4.799143 5.894502 16 H 4.164793 4.764305 2.885530 4.936961 5.824550 17 C 4.317667 3.803339 4.695978 5.404056 4.662371 18 H 4.820100 4.290126 5.173420 5.883427 5.098638 19 H 4.821886 4.054699 5.496925 5.889069 4.743747 11 12 13 14 15 11 S 0.000000 12 O 1.491609 0.000000 13 O 1.693595 2.613182 0.000000 14 C 2.632852 2.950630 1.439587 0.000000 15 H 3.543299 3.982241 2.011177 1.093990 0.000000 16 H 2.885049 2.656106 2.073541 1.097869 1.774577 17 C 1.844252 2.690395 2.573259 3.008230 3.885245 18 H 2.371853 3.567959 2.778148 3.453827 4.114361 19 H 2.398067 2.913444 3.545026 3.971568 4.916131 16 17 18 19 16 H 0.000000 17 C 3.601163 0.000000 18 H 4.248432 1.097729 0.000000 19 H 4.401198 1.095242 1.774869 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 0.570240 -0.653392 -0.255682 2 6 0 0.664291 0.740896 -0.121818 3 1 0 1.649867 -2.513637 -0.212037 4 6 0 1.726412 -1.432779 -0.117290 5 6 0 1.910672 1.321668 0.139709 6 6 0 3.056733 0.540575 0.264316 7 6 0 2.963801 -0.846455 0.136392 8 1 0 1.980296 2.402343 0.247702 9 1 0 4.016210 1.010839 0.461036 10 1 0 3.848815 -1.468348 0.237961 11 16 0 -2.221967 -0.391714 -0.018581 12 8 0 -2.118124 -0.252990 1.462929 13 8 0 -1.715849 1.037289 -0.773602 14 6 0 -0.554075 1.639544 -0.173617 15 1 0 -0.363463 2.525823 -0.785983 16 1 0 -0.811071 1.973790 0.840064 17 6 0 -0.739651 -1.335578 -0.578160 18 1 0 -0.883740 -1.461015 -1.659138 19 1 0 -0.804198 -2.323629 -0.110032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1539838 0.7346200 0.6219127 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 706.0437807992 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= 4.10D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001560 -0.000318 0.000145 Ang= -0.18 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) = -858.249276598 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000001975 0.000167202 -0.000123490 2 6 0.000047429 -0.000181725 0.000337310 3 1 0.000002256 0.000006673 0.000002377 4 6 -0.000113982 0.000049985 0.000000328 5 6 -0.000004483 -0.000047971 -0.000035009 6 6 -0.000002945 0.000077946 -0.000006709 7 6 0.000016971 -0.000089320 -0.000011055 8 1 -0.000011532 0.000020577 0.000002665 9 1 0.000016606 0.000015300 -0.000011453 10 1 0.000012194 0.000005730 0.000020431 11 16 -0.000148573 0.000412308 -0.000286890 12 8 -0.000069782 0.000153082 0.000261710 13 8 0.000021728 -0.000357883 0.000146822 14 6 0.000152695 -0.000202615 -0.000415594 15 1 0.000046086 -0.000009827 -0.000004584 16 1 -0.000000740 0.000025907 0.000072709 17 6 0.000013913 -0.000013795 0.000069230 18 1 0.000013420 -0.000054404 0.000002960 19 1 0.000006766 0.000022830 -0.000021758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415594 RMS 0.000132692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505794 RMS 0.000082205 Search for a local minimum. Step number 16 out of a maximum of 111 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 13 14 15 16 DE= -1.10D-05 DEPred=-1.19D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.8682D+00 3.0565D-01 Trust test= 9.31D-01 RLast= 1.02D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00725 0.01480 0.01641 0.01952 Eigenvalues --- 0.02082 0.02108 0.02112 0.02125 0.02144 Eigenvalues --- 0.02160 0.04899 0.05794 0.06569 0.07340 Eigenvalues --- 0.07692 0.09868 0.11927 0.12082 0.13849 Eigenvalues --- 0.15891 0.16000 0.16014 0.16077 0.16611 Eigenvalues --- 0.18584 0.19718 0.22013 0.22639 0.23753 Eigenvalues --- 0.24598 0.25443 0.32038 0.32272 0.32627 Eigenvalues --- 0.33026 0.33424 0.33528 0.34885 0.34939 Eigenvalues --- 0.35025 0.35045 0.35897 0.39975 0.41514 Eigenvalues --- 0.43766 0.44291 0.45838 0.46121 0.47851 Eigenvalues --- 0.78598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.76869929D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17787 0.06065 -0.24792 0.04477 -0.03537 Iteration 1 RMS(Cart)= 0.01296352 RMS(Int)= 0.00016730 Iteration 2 RMS(Cart)= 0.00013732 RMS(Int)= 0.00012557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65290 -0.00025 0.00000 -0.00025 -0.00034 2.65256 R2 2.64786 0.00006 -0.00013 0.00023 0.00008 2.64794 R3 2.85667 0.00001 0.00095 0.00013 0.00114 2.85781 R4 2.64505 0.00002 -0.00009 0.00006 -0.00006 2.64498 R5 2.86259 -0.00001 -0.00044 -0.00018 -0.00070 2.86188 R6 2.05545 0.00000 0.00004 -0.00001 0.00003 2.05549 R7 2.63158 -0.00003 0.00018 -0.00008 0.00014 2.63172 R8 2.63147 -0.00005 0.00014 -0.00014 0.00002 2.63149 R9 2.05656 0.00002 0.00000 0.00003 0.00003 2.05659 R10 2.63808 0.00004 0.00003 0.00004 0.00014 2.63822 R11 2.05315 -0.00001 0.00001 -0.00002 -0.00001 2.05314 R12 2.05304 -0.00001 0.00000 -0.00001 -0.00001 2.05303 R13 2.81873 -0.00029 0.00078 -0.00067 0.00011 2.81884 R14 3.20043 -0.00051 0.00050 -0.00122 -0.00069 3.19974 R15 3.48513 0.00004 -0.00064 -0.00011 -0.00068 3.48445 R16 2.72043 -0.00009 -0.00054 0.00033 -0.00028 2.72014 R17 2.06734 -0.00002 -0.00041 0.00022 -0.00019 2.06715 R18 2.07467 -0.00007 0.00029 -0.00042 -0.00014 2.07454 R19 2.07441 -0.00001 -0.00001 0.00015 0.00014 2.07455 R20 2.06971 -0.00002 0.00015 -0.00007 0.00008 2.06979 A1 2.08030 -0.00002 0.00001 -0.00023 -0.00021 2.08009 A2 2.12539 -0.00006 0.00108 0.00031 0.00109 2.12648 A3 2.07721 0.00008 -0.00111 -0.00010 -0.00096 2.07625 A4 2.08240 0.00004 0.00008 0.00009 0.00027 2.08266 A5 2.13182 0.00005 -0.00145 -0.00003 -0.00193 2.12989 A6 2.06740 -0.00009 0.00126 -0.00004 0.00157 2.06897 A7 2.07837 -0.00002 0.00011 -0.00006 0.00008 2.07846 A8 2.11412 0.00003 -0.00002 0.00019 0.00011 2.11423 A9 2.09069 -0.00001 -0.00009 -0.00013 -0.00019 2.09050 A10 2.11396 0.00002 0.00000 0.00013 0.00004 2.11399 A11 2.08006 -0.00001 0.00000 -0.00008 -0.00004 2.08001 A12 2.08917 -0.00002 0.00001 -0.00004 0.00001 2.08918 A13 2.08786 -0.00003 -0.00007 -0.00012 -0.00018 2.08767 A14 2.09466 -0.00001 -0.00002 -0.00004 -0.00007 2.09459 A15 2.10067 0.00004 0.00010 0.00016 0.00025 2.10092 A16 2.08768 -0.00004 0.00003 -0.00005 0.00000 2.08768 A17 2.09423 0.00001 -0.00012 -0.00003 -0.00016 2.09407 A18 2.10127 0.00003 0.00009 0.00009 0.00016 2.10144 A19 1.92145 -0.00009 -0.00062 -0.00117 -0.00173 1.91972 A20 1.86817 0.00002 -0.00026 0.00012 -0.00022 1.86795 A21 1.62720 0.00011 -0.00018 0.00072 0.00025 1.62745 A22 1.99145 -0.00016 -0.00658 0.00003 -0.00704 1.98442 A23 1.99891 0.00001 -0.00375 -0.00034 -0.00468 1.99423 A24 1.93864 -0.00003 0.00106 0.00004 0.00129 1.93993 A25 1.91486 0.00009 0.00126 0.00029 0.00166 1.91651 A26 1.81960 -0.00007 0.00033 0.00064 0.00119 1.82079 A27 1.89998 0.00002 0.00102 -0.00075 0.00042 1.90040 A28 1.88701 -0.00002 0.00021 0.00012 0.00028 1.88730 A29 1.98316 -0.00011 0.00274 0.00031 0.00283 1.98599 A30 1.95560 0.00010 -0.00148 0.00017 -0.00128 1.95432 A31 1.94658 -0.00003 -0.00019 -0.00013 -0.00025 1.94632 A32 1.82530 -0.00002 0.00043 0.00036 0.00083 1.82613 A33 1.85943 0.00008 -0.00136 -0.00035 -0.00161 1.85782 A34 1.88607 -0.00002 -0.00019 -0.00039 -0.00061 1.88546 D1 0.00577 0.00000 -0.00089 -0.00061 -0.00148 0.00429 D2 -3.07456 0.00005 0.00097 -0.00091 0.00009 -3.07448 D3 -3.10982 -0.00004 0.00110 0.00047 0.00161 -3.10821 D4 0.09303 0.00002 0.00296 0.00018 0.00318 0.09621 D5 3.13161 -0.00001 0.00067 0.00080 0.00146 3.13308 D6 -0.01145 0.00000 0.00112 0.00097 0.00207 -0.00938 D7 -0.03525 0.00003 -0.00126 -0.00024 -0.00151 -0.03676 D8 3.10487 0.00003 -0.00080 -0.00008 -0.00090 3.10397 D9 -0.46993 0.00011 0.01342 0.00217 0.01566 -0.45427 D10 1.59429 0.00008 0.01483 0.00298 0.01779 1.61208 D11 -2.57193 0.00010 0.01338 0.00250 0.01591 -2.55602 D12 2.69762 0.00007 0.01540 0.00325 0.01873 2.71635 D13 -1.52135 0.00004 0.01681 0.00406 0.02086 -1.50048 D14 0.59562 0.00006 0.01536 0.00358 0.01899 0.61461 D15 0.00390 0.00001 -0.00016 0.00039 0.00022 0.00412 D16 -3.13663 0.00001 0.00011 -0.00048 -0.00038 -3.13701 D17 3.08650 -0.00004 -0.00205 0.00067 -0.00141 3.08509 D18 -0.05403 -0.00004 -0.00178 -0.00020 -0.00201 -0.05604 D19 -0.32410 -0.00013 -0.02368 -0.00188 -0.02548 -0.34959 D20 -2.37959 -0.00002 -0.02235 -0.00251 -0.02478 -2.40437 D21 1.81829 -0.00003 -0.02407 -0.00287 -0.02702 1.79127 D22 2.87824 -0.00007 -0.02180 -0.00217 -0.02388 2.85436 D23 0.82275 0.00004 -0.02046 -0.00280 -0.02318 0.79957 D24 -1.26255 0.00002 -0.02219 -0.00317 -0.02542 -1.28797 D25 0.00734 0.00000 -0.00028 -0.00108 -0.00136 0.00598 D26 -3.13900 0.00001 -0.00033 -0.00006 -0.00039 -3.13939 D27 -3.13573 0.00000 0.00018 -0.00091 -0.00075 -3.13648 D28 0.00112 0.00001 0.00013 0.00010 0.00022 0.00134 D29 -0.00807 -0.00001 0.00100 -0.00050 0.00050 -0.00757 D30 3.13465 0.00000 -0.00004 0.00005 0.00001 3.13466 D31 3.13246 -0.00001 0.00074 0.00038 0.00110 3.13355 D32 -0.00801 0.00000 -0.00031 0.00093 0.00061 -0.00740 D33 0.00244 0.00001 -0.00078 0.00083 0.00006 0.00251 D34 -3.13439 0.00000 -0.00073 -0.00019 -0.00091 -3.13530 D35 -3.14028 -0.00001 0.00027 0.00028 0.00055 -3.13973 D36 0.00608 -0.00001 0.00032 -0.00074 -0.00042 0.00565 D37 0.71143 -0.00006 -0.00881 0.00071 -0.00801 0.70342 D38 -1.19900 -0.00011 -0.00834 0.00051 -0.00755 -1.20655 D39 -1.05559 0.00010 -0.00903 -0.00123 -0.01026 -1.06585 D40 3.08974 0.00006 -0.00908 -0.00188 -0.01091 3.07883 D41 1.09488 0.00006 -0.00848 -0.00145 -0.00992 1.08496 D42 0.90193 0.00005 -0.00980 -0.00219 -0.01205 0.88988 D43 -1.23592 0.00001 -0.00985 -0.00284 -0.01270 -1.24863 D44 3.05240 0.00001 -0.00925 -0.00241 -0.01171 3.04070 D45 1.00530 0.00015 0.02508 0.00137 0.02633 1.03164 D46 3.12738 0.00007 0.02446 0.00167 0.02604 -3.12977 D47 -1.14511 0.00002 0.02530 0.00180 0.02715 -1.11796 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.054509 0.001800 NO RMS Displacement 0.012969 0.001200 NO Predicted change in Energy=-5.349568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551115 -0.505440 0.552898 2 6 0 -0.748967 0.769568 0.000171 3 1 0 -1.474883 -2.385081 1.044891 4 6 0 -1.631781 -1.394602 0.623631 5 6 0 -2.020768 1.126246 -0.462823 6 6 0 -3.091716 0.240094 -0.379593 7 6 0 -2.895544 -1.029859 0.166107 8 1 0 -2.170397 2.113853 -0.894850 9 1 0 -4.072854 0.538160 -0.738699 10 1 0 -3.720704 -1.733481 0.231898 11 16 0 2.222461 -0.050993 0.359819 12 8 0 2.214170 -0.362805 -1.098871 13 8 0 1.544691 1.477144 0.628999 14 6 0 0.390262 1.749811 -0.186432 15 1 0 0.090427 2.762367 0.098920 16 1 0 0.696186 1.768345 -1.240578 17 6 0 0.788062 -0.934833 1.108992 18 1 0 0.869640 -0.733540 2.185097 19 1 0 0.965036 -2.003928 0.949740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403674 0.000000 3 H 2.151384 3.401501 0.000000 4 C 1.401231 2.419027 1.087716 0.000000 5 C 2.419498 1.399665 3.860132 2.772430 0.000000 6 C 2.807136 2.431673 3.396299 2.410415 1.392523 7 C 2.433304 2.805934 2.151085 1.392646 2.410307 8 H 3.402755 2.151424 4.948408 3.860718 1.088302 9 H 3.893580 3.412873 4.298370 3.398580 2.152442 10 H 3.414296 3.892323 2.475732 2.152184 3.398597 11 S 2.817185 3.103555 4.425793 4.090240 4.479691 12 O 3.224204 3.357134 4.721698 4.338543 4.533932 13 O 2.885972 2.481321 4.920119 4.282163 3.745357 14 C 2.553226 1.514444 4.700240 3.825205 2.505652 15 H 3.360988 2.164620 5.462717 4.530090 2.729394 16 H 3.153160 2.150694 5.214198 4.347291 2.898109 17 C 1.512288 2.548907 2.688541 2.510498 3.822065 18 H 2.175924 3.106948 3.086170 3.021967 4.338749 19 H 2.168332 3.395846 2.471343 2.687208 4.550644 6 7 8 9 10 6 C 0.000000 7 C 1.396085 0.000000 8 H 2.150649 3.396232 0.000000 9 H 1.086477 2.159495 2.475183 0.000000 10 H 2.159757 1.086417 4.298255 2.495280 0.000000 11 S 5.373262 5.214372 5.055488 6.417541 6.178053 12 O 5.388254 5.306064 5.039830 6.361457 6.234776 13 O 4.903449 5.120060 4.065635 5.857396 6.179820 14 C 3.800096 4.318261 2.681671 4.657521 5.404477 15 H 4.088627 4.827165 2.553326 4.793914 5.895342 16 H 4.174332 4.765421 2.907955 4.950654 5.825796 17 C 4.318451 3.803553 4.697057 5.404829 4.662200 18 H 4.818499 4.282608 5.180303 5.881670 5.087841 19 H 4.822862 4.057952 5.494504 5.890108 4.748115 11 12 13 14 15 11 S 0.000000 12 O 1.491668 0.000000 13 O 1.693231 2.611350 0.000000 14 C 2.626450 2.936381 1.439437 0.000000 15 H 3.539581 3.963797 2.011881 1.093890 0.000000 16 H 2.863700 2.620335 2.073663 1.097797 1.774621 17 C 1.843891 2.689918 2.573035 3.007271 3.895668 18 H 2.372264 3.567864 2.786441 3.467129 4.144957 19 H 2.396473 2.906962 3.543549 3.963813 4.920001 16 17 18 19 16 H 0.000000 17 C 3.582749 0.000000 18 H 4.245559 1.097805 0.000000 19 H 4.370334 1.095284 1.774569 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 0.572057 -0.655499 -0.245390 2 6 0 0.665220 0.739195 -0.117130 3 1 0 1.654939 -2.514000 -0.203075 4 6 0 1.730213 -1.432775 -0.111361 5 6 0 1.912012 1.322579 0.136315 6 6 0 3.059780 0.543538 0.258152 7 6 0 2.968044 -0.844071 0.134944 8 1 0 1.980703 2.403791 0.239591 9 1 0 4.019485 1.015907 0.448586 10 1 0 3.854344 -1.464598 0.233535 11 16 0 -2.224051 -0.390367 -0.026260 12 8 0 -2.135372 -0.238299 1.454983 13 8 0 -1.706261 1.031402 -0.786193 14 6 0 -0.555958 1.633617 -0.164807 15 1 0 -0.365042 2.530787 -0.760820 16 1 0 -0.825631 1.949489 0.851392 17 6 0 -0.737975 -1.341850 -0.561230 18 1 0 -0.875694 -1.487411 -1.640592 19 1 0 -0.805589 -2.321325 -0.075738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1624068 0.7332764 0.6207881 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 706.0793250511 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= 4.10D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001986 0.000773 0.000000 Ang= 0.24 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) = -858.249283974 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000020509 0.000033595 0.000066230 2 6 -0.000026182 -0.000002072 -0.000008635 3 1 -0.000000122 0.000004223 0.000002503 4 6 -0.000072116 0.000009561 -0.000046215 5 6 -0.000054852 -0.000025579 -0.000011281 6 6 0.000019292 0.000009407 -0.000004399 7 6 0.000043573 -0.000000532 0.000017049 8 1 0.000006908 -0.000002821 0.000010942 9 1 0.000003500 -0.000006345 -0.000002780 10 1 0.000003337 0.000005737 0.000003168 11 16 -0.000014669 0.000163240 -0.000025906 12 8 0.000011941 0.000067078 0.000169263 13 8 0.000276058 -0.000137109 -0.000146638 14 6 -0.000121660 0.000063511 -0.000080816 15 1 -0.000011923 -0.000029898 0.000025641 16 1 -0.000007223 0.000015806 0.000050580 17 6 -0.000078548 -0.000159276 -0.000005158 18 1 0.000021284 -0.000009519 -0.000023852 19 1 -0.000019106 0.000000993 0.000010303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276058 RMS 0.000067708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180913 RMS 0.000038734 Search for a local minimum. Step number 17 out of a maximum of 111 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 13 14 15 16 17 DE= -7.38D-06 DEPred=-5.35D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 1.8682D+00 2.8217D-01 Trust test= 1.38D+00 RLast= 9.41D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00690 0.01481 0.01636 0.01968 Eigenvalues --- 0.02082 0.02111 0.02113 0.02126 0.02147 Eigenvalues --- 0.02165 0.04907 0.05822 0.06557 0.07278 Eigenvalues --- 0.07665 0.09837 0.11883 0.12111 0.13566 Eigenvalues --- 0.15859 0.16000 0.16014 0.16072 0.16630 Eigenvalues --- 0.18406 0.19269 0.22013 0.22370 0.23715 Eigenvalues --- 0.24582 0.25348 0.31995 0.32265 0.32687 Eigenvalues --- 0.32963 0.33436 0.33523 0.34590 0.34893 Eigenvalues --- 0.34955 0.35033 0.35044 0.39920 0.41450 Eigenvalues --- 0.43184 0.44317 0.45832 0.46063 0.47884 Eigenvalues --- 0.77330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.96210539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10159 0.08645 -0.23367 0.02208 0.02355 Iteration 1 RMS(Cart)= 0.00183370 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65256 0.00003 0.00013 -0.00011 0.00002 2.65258 R2 2.64794 0.00002 0.00000 0.00007 0.00007 2.64801 R3 2.85781 0.00003 -0.00034 0.00014 -0.00020 2.85761 R4 2.64498 0.00002 -0.00010 0.00015 0.00006 2.64504 R5 2.86188 0.00004 -0.00014 0.00011 -0.00003 2.86186 R6 2.05549 0.00000 -0.00002 0.00001 -0.00001 2.05548 R7 2.63172 -0.00005 0.00000 -0.00010 -0.00011 2.63161 R8 2.63149 -0.00003 0.00001 -0.00009 -0.00007 2.63142 R9 2.05659 -0.00001 0.00001 -0.00002 -0.00001 2.05659 R10 2.63822 -0.00002 -0.00013 0.00006 -0.00007 2.63815 R11 2.05314 0.00000 -0.00002 0.00001 -0.00001 2.05313 R12 2.05303 -0.00001 0.00000 -0.00001 -0.00001 2.05302 R13 2.81884 -0.00018 -0.00022 -0.00008 -0.00030 2.81854 R14 3.19974 -0.00016 -0.00061 -0.00052 -0.00113 3.19862 R15 3.48445 0.00013 0.00057 0.00024 0.00081 3.48526 R16 2.72014 0.00014 0.00064 0.00004 0.00068 2.72082 R17 2.06715 -0.00002 0.00000 -0.00001 -0.00001 2.06714 R18 2.07454 -0.00005 -0.00008 -0.00010 -0.00018 2.07436 R19 2.07455 -0.00002 0.00004 -0.00011 -0.00007 2.07448 R20 2.06979 -0.00001 -0.00006 0.00003 -0.00003 2.06976 A1 2.08009 -0.00003 -0.00005 -0.00008 -0.00013 2.07997 A2 2.12648 0.00002 0.00018 0.00000 0.00019 2.12667 A3 2.07625 0.00001 -0.00011 0.00010 -0.00003 2.07622 A4 2.08266 -0.00001 -0.00011 0.00005 -0.00006 2.08260 A5 2.12989 0.00000 0.00041 0.00010 0.00053 2.13043 A6 2.06897 0.00001 -0.00026 -0.00017 -0.00045 2.06852 A7 2.07846 -0.00001 0.00002 -0.00009 -0.00008 2.07838 A8 2.11423 0.00002 0.00010 0.00005 0.00015 2.11437 A9 2.09050 -0.00001 -0.00011 0.00005 -0.00007 2.09043 A10 2.11399 0.00001 0.00012 -0.00001 0.00012 2.11411 A11 2.08001 -0.00001 -0.00002 -0.00004 -0.00005 2.07996 A12 2.08918 0.00000 -0.00010 0.00004 -0.00006 2.08911 A13 2.08767 0.00000 0.00000 -0.00005 -0.00005 2.08763 A14 2.09459 0.00000 -0.00009 0.00006 -0.00003 2.09456 A15 2.10092 0.00000 0.00009 -0.00001 0.00008 2.10100 A16 2.08768 0.00001 -0.00007 0.00003 -0.00003 2.08764 A17 2.09407 -0.00001 -0.00003 0.00000 -0.00002 2.09404 A18 2.10144 -0.00001 0.00009 -0.00004 0.00005 2.10149 A19 1.91972 -0.00005 -0.00012 0.00015 0.00003 1.91975 A20 1.86795 -0.00001 0.00013 -0.00025 -0.00011 1.86783 A21 1.62745 0.00006 0.00048 0.00050 0.00100 1.62845 A22 1.98442 0.00004 0.00166 0.00006 0.00174 1.98616 A23 1.99423 0.00001 0.00087 0.00006 0.00095 1.99518 A24 1.93993 -0.00001 -0.00030 -0.00017 -0.00049 1.93944 A25 1.91651 0.00000 0.00055 -0.00025 0.00030 1.91682 A26 1.82079 0.00001 -0.00078 0.00015 -0.00064 1.82015 A27 1.90040 -0.00002 -0.00027 0.00003 -0.00025 1.90015 A28 1.88730 0.00001 -0.00018 0.00022 0.00004 1.88733 A29 1.98599 -0.00002 -0.00037 0.00022 -0.00013 1.98586 A30 1.95432 0.00001 0.00035 -0.00002 0.00033 1.95465 A31 1.94632 0.00001 0.00002 0.00000 0.00001 1.94633 A32 1.82613 -0.00003 0.00022 -0.00039 -0.00018 1.82596 A33 1.85782 0.00004 -0.00023 0.00020 -0.00004 1.85779 A34 1.88546 -0.00001 0.00000 -0.00002 -0.00002 1.88544 D1 0.00429 0.00001 -0.00025 0.00013 -0.00012 0.00417 D2 -3.07448 0.00002 -0.00114 0.00051 -0.00063 -3.07510 D3 -3.10821 0.00001 -0.00100 -0.00046 -0.00146 -3.10967 D4 0.09621 0.00002 -0.00188 -0.00008 -0.00196 0.09424 D5 3.13308 0.00000 0.00004 -0.00014 -0.00010 3.13297 D6 -0.00938 -0.00001 -0.00008 -0.00002 -0.00010 -0.00948 D7 -0.03676 0.00000 0.00076 0.00043 0.00120 -0.03556 D8 3.10397 0.00000 0.00065 0.00056 0.00120 3.10517 D9 -0.45427 0.00005 -0.00084 0.00111 0.00027 -0.45400 D10 1.61208 0.00000 -0.00056 0.00074 0.00019 1.61227 D11 -2.55602 0.00000 -0.00029 0.00070 0.00040 -2.55561 D12 2.71635 0.00004 -0.00158 0.00053 -0.00107 2.71529 D13 -1.50048 0.00000 -0.00130 0.00015 -0.00115 -1.50163 D14 0.61461 0.00000 -0.00103 0.00011 -0.00093 0.61368 D15 0.00412 -0.00001 0.00027 -0.00013 0.00015 0.00426 D16 -3.13701 0.00000 0.00022 -0.00005 0.00017 -3.13684 D17 3.08509 -0.00002 0.00115 -0.00048 0.00067 3.08576 D18 -0.05604 -0.00001 0.00109 -0.00041 0.00069 -0.05535 D19 -0.34959 0.00002 0.00525 -0.00058 0.00466 -0.34492 D20 -2.40437 0.00001 0.00588 -0.00069 0.00518 -2.39919 D21 1.79127 0.00000 0.00594 -0.00069 0.00525 1.79652 D22 2.85436 0.00003 0.00437 -0.00021 0.00415 2.85850 D23 0.79957 0.00002 0.00500 -0.00032 0.00467 0.80424 D24 -1.28797 0.00001 0.00506 -0.00032 0.00474 -1.28323 D25 0.00598 0.00000 0.00040 -0.00011 0.00029 0.00627 D26 -3.13939 0.00000 0.00014 -0.00001 0.00013 -3.13926 D27 -3.13648 0.00000 0.00028 0.00001 0.00030 -3.13618 D28 0.00134 0.00000 0.00002 0.00011 0.00014 0.00147 D29 -0.00757 0.00000 0.00005 0.00000 0.00005 -0.00752 D30 3.13466 0.00001 0.00006 0.00014 0.00020 3.13486 D31 3.13355 0.00000 0.00010 -0.00008 0.00003 3.13358 D32 -0.00740 0.00000 0.00011 0.00006 0.00018 -0.00722 D33 0.00251 0.00000 -0.00038 0.00012 -0.00026 0.00224 D34 -3.13530 0.00000 -0.00012 0.00002 -0.00010 -3.13540 D35 -3.13973 0.00000 -0.00039 -0.00003 -0.00042 -3.14015 D36 0.00565 0.00000 -0.00013 -0.00012 -0.00025 0.00540 D37 0.70342 0.00007 0.00254 0.00062 0.00316 0.70657 D38 -1.20655 0.00007 0.00222 0.00066 0.00287 -1.20368 D39 -1.06585 -0.00001 0.00056 -0.00142 -0.00087 -1.06672 D40 3.07883 0.00001 0.00018 -0.00126 -0.00108 3.07775 D41 1.08496 0.00001 0.00018 -0.00114 -0.00097 1.08400 D42 0.88988 -0.00005 0.00062 -0.00113 -0.00051 0.88937 D43 -1.24863 -0.00003 0.00024 -0.00097 -0.00072 -1.24935 D44 3.04070 -0.00003 0.00024 -0.00085 -0.00061 3.04009 D45 1.03164 -0.00005 -0.00517 0.00017 -0.00500 1.02663 D46 -3.12977 -0.00004 -0.00559 0.00009 -0.00549 -3.13526 D47 -1.11796 -0.00004 -0.00630 0.00043 -0.00588 -1.12384 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009268 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-1.001415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551176 -0.505146 0.553827 2 6 0 -0.748822 0.769566 0.000310 3 1 0 -1.475237 -2.384531 1.046163 4 6 0 -1.631952 -1.394244 0.624390 5 6 0 -2.020423 1.125792 -0.463669 6 6 0 -3.091380 0.239701 -0.380543 7 6 0 -2.895484 -1.029833 0.166135 8 1 0 -2.169856 2.113095 -0.896445 9 1 0 -4.072239 0.537484 -0.740625 10 1 0 -3.720624 -1.733461 0.231992 11 16 0 2.222625 -0.051895 0.358688 12 8 0 2.213848 -0.365403 -1.099471 13 8 0 1.546913 1.476812 0.626049 14 6 0 0.389778 1.750611 -0.185790 15 1 0 0.090003 2.761967 0.103824 16 1 0 0.693272 1.773016 -1.240467 17 6 0 0.787982 -0.934979 1.109342 18 1 0 0.870616 -0.733331 2.185264 19 1 0 0.964367 -2.004194 0.950345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403687 0.000000 3 H 2.151364 3.401443 0.000000 4 C 1.401267 2.418981 1.087713 0.000000 5 C 2.419493 1.399694 3.859947 2.772249 0.000000 6 C 2.807219 2.431745 3.396175 2.410311 1.392485 7 C 2.433389 2.805974 2.150990 1.392590 2.410209 8 H 3.402735 2.151413 4.948218 3.860533 1.088298 9 H 3.893657 3.412909 4.298279 3.398506 2.152385 10 H 3.414343 3.892355 2.475587 2.152115 3.398522 11 S 2.817355 3.103664 4.425832 4.090264 4.479584 12 O 3.224637 3.357840 4.721225 4.338247 4.533978 13 O 2.887101 2.482367 4.921367 4.283474 3.746543 14 C 2.553600 1.514429 4.700573 3.825428 2.505332 15 H 3.359709 2.164256 5.461174 4.528820 2.730021 16 H 3.155656 2.150831 5.216924 4.349240 2.895937 17 C 1.512183 2.548959 2.688373 2.510415 3.822078 18 H 2.176040 3.107299 3.086590 3.022578 4.339504 19 H 2.168235 3.395781 2.470932 2.686849 4.550299 6 7 8 9 10 6 C 0.000000 7 C 1.396048 0.000000 8 H 2.150573 3.396117 0.000000 9 H 1.086470 2.159502 2.475054 0.000000 10 H 2.159749 1.086409 4.298168 2.495356 0.000000 11 S 5.373094 5.214257 5.055337 6.417255 6.177858 12 O 5.387806 5.305516 5.039944 6.360728 6.233966 13 O 4.904837 5.121492 4.066598 5.858754 6.181268 14 C 3.799900 4.318295 2.681073 4.657158 5.404508 15 H 4.088720 4.826465 2.555100 4.794338 5.894589 16 H 4.173021 4.765885 2.903706 4.948381 5.826319 17 C 4.318458 3.803493 4.697100 5.404838 4.662065 18 H 4.819499 4.283492 5.181076 5.882824 5.088715 19 H 4.822387 4.057440 5.494184 5.889559 4.747470 11 12 13 14 15 11 S 0.000000 12 O 1.491507 0.000000 13 O 1.692635 2.610743 0.000000 14 C 2.627701 2.939313 1.439795 0.000000 15 H 3.539895 3.967252 2.011699 1.093885 0.000000 16 H 2.868190 2.627711 2.073721 1.097703 1.774564 17 C 1.844321 2.690049 2.574157 3.008044 3.894311 18 H 2.372481 3.567791 2.788057 3.467431 4.142326 19 H 2.396818 2.906644 3.544281 3.964784 4.919086 16 17 18 19 16 H 0.000000 17 C 3.586615 0.000000 18 H 4.248395 1.097770 0.000000 19 H 4.374981 1.095268 1.774516 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 0.572157 -0.655349 -0.246754 2 6 0 0.665317 0.739282 -0.117670 3 1 0 1.655062 -2.513818 -0.204599 4 6 0 1.730304 -1.432639 -0.112351 5 6 0 1.912011 1.322381 0.137073 6 6 0 3.059669 0.543296 0.259227 7 6 0 2.967988 -0.844186 0.134974 8 1 0 1.980675 2.403514 0.241141 9 1 0 4.019180 1.015562 0.450854 10 1 0 3.854173 -1.464844 0.233689 11 16 0 -2.223996 -0.390392 -0.025815 12 8 0 -2.134944 -0.240017 1.455418 13 8 0 -1.707933 1.032221 -0.784013 14 6 0 -0.555213 1.634508 -0.166361 15 1 0 -0.364169 2.529186 -0.766058 16 1 0 -0.822971 1.954477 0.848961 17 6 0 -0.737818 -1.341790 -0.562131 18 1 0 -0.876434 -1.487064 -1.641380 19 1 0 -0.805052 -2.321384 -0.076861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616289 0.7332313 0.6207137 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 706.0392895882 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= 4.10D-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\endo_xyl_products_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000044 -0.000007 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) = -858.249285068 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000004286 0.000020432 -0.000024170 2 6 0.000008589 -0.000068682 0.000053272 3 1 0.000004215 0.000000889 0.000001364 4 6 -0.000050451 -0.000005350 -0.000018102 5 6 -0.000042264 0.000005968 -0.000012119 6 6 0.000018754 0.000038765 -0.000016101 7 6 0.000033096 -0.000027131 0.000024198 8 1 0.000005123 0.000003748 0.000007416 9 1 -0.000001679 -0.000004707 0.000003535 10 1 -0.000001621 0.000003075 -0.000001348 11 16 -0.000025411 0.000067200 0.000005420 12 8 0.000001384 0.000024651 0.000020167 13 8 0.000020865 -0.000088561 -0.000055436 14 6 0.000039982 0.000052967 -0.000005282 15 1 -0.000004274 -0.000010150 0.000000278 16 1 -0.000002081 -0.000010476 0.000006129 17 6 0.000003468 -0.000009423 0.000008038 18 1 0.000001976 -0.000001343 0.000004055 19 1 -0.000005386 0.000008129 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088561 RMS 0.000026743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091322 RMS 0.000013895 Search for a local minimum. Step number 18 out of a maximum of 111 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 13 14 15 16 17 18 DE= -1.09D-06 DEPred=-1.00D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.8682D+00 4.9577D-02 Trust test= 1.09D+00 RLast= 1.65D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00722 0.01488 0.01629 0.01935 Eigenvalues --- 0.02083 0.02100 0.02110 0.02123 0.02138 Eigenvalues --- 0.02168 0.04848 0.05871 0.06554 0.07230 Eigenvalues --- 0.07583 0.09819 0.11838 0.12241 0.13073 Eigenvalues --- 0.15872 0.16001 0.16006 0.16033 0.16485 Eigenvalues --- 0.17676 0.18993 0.22006 0.22232 0.23758 Eigenvalues --- 0.24463 0.25520 0.31360 0.32264 0.32520 Eigenvalues --- 0.32800 0.33231 0.33456 0.33581 0.34894 Eigenvalues --- 0.34943 0.35026 0.35045 0.39913 0.41422 Eigenvalues --- 0.42907 0.44112 0.45802 0.46073 0.47769 Eigenvalues --- 0.76840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.87743027D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19204 -0.09514 -0.13421 0.00214 0.03517 Iteration 1 RMS(Cart)= 0.00031089 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65258 -0.00003 -0.00008 -0.00003 -0.00011 2.65248 R2 2.64801 0.00002 0.00005 0.00001 0.00006 2.64808 R3 2.85761 0.00001 0.00004 0.00000 0.00003 2.85765 R4 2.64504 0.00002 0.00003 0.00005 0.00007 2.64511 R5 2.86186 0.00003 0.00002 0.00007 0.00009 2.86195 R6 2.05548 0.00000 0.00000 0.00001 0.00000 2.05548 R7 2.63161 -0.00003 -0.00004 -0.00004 -0.00009 2.63153 R8 2.63142 -0.00002 -0.00005 -0.00002 -0.00007 2.63135 R9 2.05659 0.00000 0.00001 -0.00001 0.00000 2.05658 R10 2.63815 0.00003 0.00003 0.00005 0.00007 2.63822 R11 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R12 2.05302 0.00000 -0.00001 0.00000 0.00000 2.05301 R13 2.81854 -0.00003 -0.00013 0.00005 -0.00008 2.81846 R14 3.19862 -0.00009 -0.00029 -0.00014 -0.00044 3.19818 R15 3.48526 0.00002 0.00006 0.00001 0.00008 3.48534 R16 2.72082 -0.00002 0.00002 -0.00003 -0.00001 2.72081 R17 2.06714 -0.00001 0.00001 -0.00005 -0.00003 2.06711 R18 2.07436 -0.00001 -0.00008 0.00005 -0.00003 2.07433 R19 2.07448 0.00001 0.00000 0.00003 0.00003 2.07451 R20 2.06976 -0.00001 -0.00001 -0.00002 -0.00003 2.06973 A1 2.07997 0.00000 -0.00005 0.00003 -0.00002 2.07995 A2 2.12667 -0.00002 -0.00001 -0.00004 -0.00004 2.12663 A3 2.07622 0.00002 0.00005 0.00000 0.00005 2.07627 A4 2.08260 0.00001 0.00003 0.00002 0.00004 2.08265 A5 2.13043 0.00001 0.00004 0.00000 0.00006 2.13049 A6 2.06852 -0.00002 -0.00008 -0.00002 -0.00011 2.06841 A7 2.07838 0.00000 -0.00003 0.00000 -0.00003 2.07835 A8 2.11437 0.00000 0.00004 -0.00004 -0.00001 2.11437 A9 2.09043 0.00001 0.00000 0.00004 0.00004 2.09047 A10 2.11411 -0.00001 0.00001 -0.00005 -0.00003 2.11408 A11 2.07996 0.00000 -0.00002 -0.00002 -0.00004 2.07992 A12 2.08911 0.00001 0.00001 0.00006 0.00007 2.08918 A13 2.08763 0.00000 -0.00002 0.00001 -0.00001 2.08762 A14 2.09456 0.00001 0.00000 0.00005 0.00005 2.09461 A15 2.10100 -0.00001 0.00002 -0.00006 -0.00004 2.10096 A16 2.08764 0.00000 -0.00001 0.00003 0.00002 2.08766 A17 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A18 2.10149 0.00000 0.00001 -0.00004 -0.00003 2.10146 A19 1.91975 -0.00002 -0.00020 0.00003 -0.00017 1.91957 A20 1.86783 0.00001 0.00001 0.00005 0.00007 1.86790 A21 1.62845 0.00001 0.00015 0.00005 0.00022 1.62867 A22 1.98616 0.00002 0.00007 0.00012 0.00020 1.98636 A23 1.99518 -0.00001 -0.00002 -0.00003 -0.00003 1.99514 A24 1.93944 0.00000 -0.00005 0.00001 -0.00005 1.93940 A25 1.91682 0.00000 0.00003 -0.00005 -0.00003 1.91679 A26 1.82015 0.00001 0.00002 0.00005 0.00006 1.82021 A27 1.90015 0.00000 0.00002 -0.00006 -0.00005 1.90011 A28 1.88733 0.00001 0.00001 0.00009 0.00011 1.88744 A29 1.98586 0.00000 -0.00002 0.00013 0.00012 1.98598 A30 1.95465 0.00000 0.00008 -0.00010 -0.00002 1.95463 A31 1.94633 0.00000 -0.00002 -0.00002 -0.00004 1.94629 A32 1.82596 0.00000 -0.00003 0.00009 0.00005 1.82601 A33 1.85779 0.00001 0.00004 -0.00011 -0.00007 1.85772 A34 1.88544 0.00000 -0.00005 0.00001 -0.00004 1.88540 D1 0.00417 0.00000 -0.00006 0.00005 -0.00001 0.00416 D2 -3.07510 0.00001 0.00005 0.00013 0.00018 -3.07492 D3 -3.10967 0.00000 -0.00009 0.00025 0.00015 -3.10951 D4 0.09424 0.00001 0.00002 0.00032 0.00034 0.09459 D5 3.13297 0.00000 0.00006 0.00006 0.00012 3.13309 D6 -0.00948 0.00000 0.00007 -0.00003 0.00004 -0.00944 D7 -0.03556 0.00000 0.00009 -0.00013 -0.00004 -0.03561 D8 3.10517 0.00000 0.00010 -0.00022 -0.00012 3.10505 D9 -0.45400 0.00001 0.00020 0.00003 0.00022 -0.45378 D10 1.61227 0.00000 0.00020 0.00016 0.00036 1.61263 D11 -2.55561 0.00000 0.00017 0.00009 0.00026 -2.55535 D12 2.71529 0.00001 0.00017 0.00022 0.00039 2.71568 D13 -1.50163 0.00000 0.00017 0.00035 0.00052 -1.50111 D14 0.61368 0.00000 0.00015 0.00028 0.00043 0.61410 D15 0.00426 0.00000 0.00005 -0.00011 -0.00006 0.00420 D16 -3.13684 0.00000 -0.00003 -0.00006 -0.00010 -3.13694 D17 3.08576 -0.00001 -0.00006 -0.00018 -0.00024 3.08552 D18 -0.05535 -0.00001 -0.00014 -0.00014 -0.00027 -0.05562 D19 -0.34492 0.00000 -0.00003 -0.00037 -0.00040 -0.34533 D20 -2.39919 0.00000 0.00000 -0.00042 -0.00043 -2.39961 D21 1.79652 -0.00001 0.00000 -0.00051 -0.00051 1.79601 D22 2.85850 0.00001 0.00008 -0.00029 -0.00022 2.85829 D23 0.80424 0.00000 0.00010 -0.00034 -0.00024 0.80400 D24 -1.28323 0.00000 0.00011 -0.00044 -0.00033 -1.28356 D25 0.00627 0.00000 -0.00007 0.00006 0.00000 0.00627 D26 -3.13926 0.00000 0.00001 -0.00001 0.00000 -3.13925 D27 -3.13618 0.00000 -0.00005 -0.00003 -0.00008 -3.13626 D28 0.00147 0.00000 0.00003 -0.00010 -0.00007 0.00140 D29 -0.00752 0.00000 -0.00004 0.00014 0.00010 -0.00742 D30 3.13486 0.00000 0.00004 0.00000 0.00004 3.13490 D31 3.13358 0.00000 0.00004 0.00010 0.00014 3.13372 D32 -0.00722 0.00000 0.00012 -0.00005 0.00007 -0.00715 D33 0.00224 0.00000 0.00005 -0.00012 -0.00007 0.00217 D34 -3.13540 0.00000 -0.00003 -0.00004 -0.00008 -3.13547 D35 -3.14015 0.00000 -0.00003 0.00003 0.00000 -3.14015 D36 0.00540 0.00000 -0.00011 0.00010 -0.00001 0.00539 D37 0.70657 0.00002 0.00024 0.00029 0.00053 0.70710 D38 -1.20368 0.00000 0.00020 0.00021 0.00040 -1.20328 D39 -1.06672 0.00001 -0.00008 -0.00032 -0.00041 -1.06712 D40 3.07775 0.00001 -0.00015 -0.00034 -0.00048 3.07726 D41 1.08400 0.00001 -0.00009 -0.00034 -0.00044 1.08356 D42 0.88937 -0.00001 -0.00024 -0.00026 -0.00050 0.88887 D43 -1.24935 -0.00001 -0.00030 -0.00028 -0.00058 -1.24993 D44 3.04009 -0.00001 -0.00025 -0.00028 -0.00053 3.03956 D45 1.02663 0.00000 -0.00010 0.00011 0.00002 1.02665 D46 -3.13526 0.00000 -0.00016 0.00014 -0.00001 -3.13527 D47 -1.12384 0.00001 -0.00013 0.00025 0.00012 -1.12372 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-4.758070D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4013 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5122 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3997 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5144 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3926 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(6,7) 1.396 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4915 -DE/DX = 0.0 ! ! R14 R(11,13) 1.6926 -DE/DX = -0.0001 ! ! R15 R(11,17) 1.8443 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4398 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0939 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0977 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0978 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.1733 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.8491 -DE/DX = 0.0 ! ! A3 A(4,1,17) 118.9589 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.3243 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.0644 -DE/DX = 0.0 ! ! A6 A(5,2,14) 118.5177 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.0823 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.1447 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.773 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.1296 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.173 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.6975 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.6122 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0095 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.3783 -DE/DX = 0.0 ! ! A16 A(4,7,6) 119.6131 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.9799 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.4066 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.9935 -DE/DX = 0.0 ! ! A20 A(12,11,17) 107.0189 -DE/DX = 0.0 ! ! A21 A(13,11,17) 93.3032 -DE/DX = 0.0 ! ! A22 A(11,13,14) 113.7984 -DE/DX = 0.0 ! ! A23 A(2,14,13) 114.3152 -DE/DX = 0.0 ! ! A24 A(2,14,15) 111.1218 -DE/DX = 0.0 ! ! A25 A(2,14,16) 109.8256 -DE/DX = 0.0 ! ! A26 A(13,14,15) 104.287 -DE/DX = 0.0 ! ! A27 A(13,14,16) 108.8708 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.1363 -DE/DX = 0.0 ! ! A29 A(1,17,11) 113.7813 -DE/DX = 0.0 ! ! A30 A(1,17,18) 111.9932 -DE/DX = 0.0 ! ! A31 A(1,17,19) 111.5168 -DE/DX = 0.0 ! ! A32 A(11,17,18) 104.6197 -DE/DX = 0.0 ! ! A33 A(11,17,19) 106.4434 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.0276 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.239 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -176.1904 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -178.1709 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 5.3997 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.5061 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.543 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -2.0377 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 177.9132 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -26.0123 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 92.3762 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -146.4258 -DE/DX = 0.0 ! ! D12 D(4,1,17,11) 155.5745 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -86.037 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 35.1611 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.2444 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.7278 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 176.8008 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -3.1714 -DE/DX = 0.0 ! ! D19 D(1,2,14,13) -19.7627 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -137.4633 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 102.9332 -DE/DX = 0.0 ! ! D22 D(5,2,14,13) 163.7802 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 46.0796 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -73.5239 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.3595 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.8661 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.69 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.0844 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.4311 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.6144 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.5409 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.4136 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.1285 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.6449 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) -179.9171 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.3094 -DE/DX = 0.0 ! ! D37 D(12,11,13,14) 40.4837 -DE/DX = 0.0 ! ! D38 D(17,11,13,14) -68.9657 -DE/DX = 0.0 ! ! D39 D(12,11,17,1) -61.1184 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) 176.3418 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 62.1084 -DE/DX = 0.0 ! ! D42 D(13,11,17,1) 50.9574 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -71.5824 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 174.1842 -DE/DX = 0.0 ! ! D45 D(11,13,14,2) 58.8218 -DE/DX = 0.0 ! ! D46 D(11,13,14,15) -179.637 -DE/DX = 0.0 ! ! D47 D(11,13,14,16) -64.3913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551176 -0.505146 0.553827 2 6 0 -0.748822 0.769566 0.000310 3 1 0 -1.475237 -2.384531 1.046163 4 6 0 -1.631952 -1.394244 0.624390 5 6 0 -2.020423 1.125792 -0.463669 6 6 0 -3.091380 0.239701 -0.380543 7 6 0 -2.895484 -1.029833 0.166135 8 1 0 -2.169856 2.113095 -0.896445 9 1 0 -4.072239 0.537484 -0.740625 10 1 0 -3.720624 -1.733461 0.231992 11 16 0 2.222625 -0.051895 0.358688 12 8 0 2.213848 -0.365403 -1.099471 13 8 0 1.546913 1.476812 0.626049 14 6 0 0.389778 1.750611 -0.185790 15 1 0 0.090003 2.761967 0.103824 16 1 0 0.693272 1.773016 -1.240467 17 6 0 0.787982 -0.934979 1.109342 18 1 0 0.870616 -0.733331 2.185264 19 1 0 0.964367 -2.004194 0.950345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403687 0.000000 3 H 2.151364 3.401443 0.000000 4 C 1.401267 2.418981 1.087713 0.000000 5 C 2.419493 1.399694 3.859947 2.772249 0.000000 6 C 2.807219 2.431745 3.396175 2.410311 1.392485 7 C 2.433389 2.805974 2.150990 1.392590 2.410209 8 H 3.402735 2.151413 4.948218 3.860533 1.088298 9 H 3.893657 3.412909 4.298279 3.398506 2.152385 10 H 3.414343 3.892355 2.475587 2.152115 3.398522 11 S 2.817355 3.103664 4.425832 4.090264 4.479584 12 O 3.224637 3.357840 4.721225 4.338247 4.533978 13 O 2.887101 2.482367 4.921367 4.283474 3.746543 14 C 2.553600 1.514429 4.700573 3.825428 2.505332 15 H 3.359709 2.164256 5.461174 4.528820 2.730021 16 H 3.155656 2.150831 5.216924 4.349240 2.895937 17 C 1.512183 2.548959 2.688373 2.510415 3.822078 18 H 2.176040 3.107299 3.086590 3.022578 4.339504 19 H 2.168235 3.395781 2.470932 2.686849 4.550299 6 7 8 9 10 6 C 0.000000 7 C 1.396048 0.000000 8 H 2.150573 3.396117 0.000000 9 H 1.086470 2.159502 2.475054 0.000000 10 H 2.159749 1.086409 4.298168 2.495356 0.000000 11 S 5.373094 5.214257 5.055337 6.417255 6.177858 12 O 5.387806 5.305516 5.039944 6.360728 6.233966 13 O 4.904837 5.121492 4.066598 5.858754 6.181268 14 C 3.799900 4.318295 2.681073 4.657158 5.404508 15 H 4.088720 4.826465 2.555100 4.794338 5.894589 16 H 4.173021 4.765885 2.903706 4.948381 5.826319 17 C 4.318458 3.803493 4.697100 5.404838 4.662065 18 H 4.819499 4.283492 5.181076 5.882824 5.088715 19 H 4.822387 4.057440 5.494184 5.889559 4.747470 11 12 13 14 15 11 S 0.000000 12 O 1.491507 0.000000 13 O 1.692635 2.610743 0.000000 14 C 2.627701 2.939313 1.439795 0.000000 15 H 3.539895 3.967252 2.011699 1.093885 0.000000 16 H 2.868190 2.627711 2.073721 1.097703 1.774564 17 C 1.844321 2.690049 2.574157 3.008044 3.894311 18 H 2.372481 3.567791 2.788057 3.467431 4.142326 19 H 2.396818 2.906644 3.544281 3.964784 4.919086 16 17 18 19 16 H 0.000000 17 C 3.586615 0.000000 18 H 4.248395 1.097770 0.000000 19 H 4.374981 1.095268 1.774516 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 0.572157 -0.655349 -0.246754 2 6 0 0.665317 0.739282 -0.117670 3 1 0 1.655062 -2.513818 -0.204599 4 6 0 1.730304 -1.432639 -0.112351 5 6 0 1.912011 1.322381 0.137073 6 6 0 3.059669 0.543296 0.259227 7 6 0 2.967988 -0.844186 0.134974 8 1 0 1.980675 2.403514 0.241141 9 1 0 4.019180 1.015562 0.450854 10 1 0 3.854173 -1.464844 0.233689 11 16 0 -2.223996 -0.390392 -0.025815 12 8 0 -2.134944 -0.240017 1.455418 13 8 0 -1.707933 1.032221 -0.784013 14 6 0 -0.555213 1.634508 -0.166361 15 1 0 -0.364169 2.529186 -0.766058 16 1 0 -0.822971 1.954477 0.848961 17 6 0 -0.737818 -1.341790 -0.562131 18 1 0 -0.876434 -1.487064 -1.641380 19 1 0 -0.805052 -2.321384 -0.076861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616289 0.7332313 0.6207137 ********************************************************************** 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 -- -89.02504 -19.18236 -19.13060 -10.25103 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20869 -10.20002 -10.19940 -10.19871 Alpha occ. eigenvalues -- -10.19794 -8.06700 -6.03258 -6.02973 -6.02397 Alpha occ. eigenvalues -- -1.07310 -1.00103 -0.86978 -0.79881 -0.77860 Alpha occ. eigenvalues -- -0.74144 -0.68002 -0.64432 -0.61388 -0.56303 Alpha occ. eigenvalues -- -0.52621 -0.50102 -0.48724 -0.47413 -0.46406 Alpha occ. eigenvalues -- -0.44475 -0.43362 -0.42622 -0.41933 -0.39063 Alpha occ. eigenvalues -- -0.37952 -0.36274 -0.35499 -0.34863 -0.30076 Alpha occ. eigenvalues -- -0.29550 -0.25750 -0.25101 -0.24355 Alpha virt. eigenvalues -- -0.01603 -0.01305 0.00507 0.04799 0.08704 Alpha virt. eigenvalues -- 0.09382 0.10681 0.11701 0.12072 0.14439 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17291 0.19231 0.20499 Alpha virt. eigenvalues -- 0.23710 0.24700 0.29740 0.30475 0.31274 Alpha virt. eigenvalues -- 0.32017 0.35186 0.37278 0.41520 0.45059 Alpha virt. eigenvalues -- 0.47331 0.48829 0.51006 0.51230 0.52567 Alpha virt. eigenvalues -- 0.54629 0.55413 0.56699 0.58938 0.59405 Alpha virt. eigenvalues -- 0.60413 0.60804 0.61512 0.64173 0.65003 Alpha virt. eigenvalues -- 0.67539 0.68829 0.70553 0.71296 0.75956 Alpha virt. eigenvalues -- 0.78302 0.81106 0.81578 0.82719 0.83292 Alpha virt. eigenvalues -- 0.84397 0.84930 0.86856 0.87021 0.89872 Alpha virt. eigenvalues -- 0.90839 0.91905 0.93607 0.94655 0.95604 Alpha virt. eigenvalues -- 0.98537 1.03991 1.05247 1.06983 1.07797 Alpha virt. eigenvalues -- 1.08754 1.12783 1.14456 1.15375 1.17634 Alpha virt. eigenvalues -- 1.19484 1.22246 1.24031 1.24456 1.32819 Alpha virt. eigenvalues -- 1.37263 1.42973 1.43847 1.44878 1.47250 Alpha virt. eigenvalues -- 1.47902 1.49748 1.56772 1.59382 1.66631 Alpha virt. eigenvalues -- 1.69406 1.75284 1.77199 1.78385 1.81459 Alpha virt. eigenvalues -- 1.85087 1.85530 1.87110 1.88908 1.91282 Alpha virt. eigenvalues -- 1.91575 1.92064 1.93756 1.99076 2.02262 Alpha virt. eigenvalues -- 2.05602 2.06057 2.07405 2.13121 2.15560 Alpha virt. eigenvalues -- 2.16222 2.17572 2.22323 2.23581 2.25693 Alpha virt. eigenvalues -- 2.26851 2.27724 2.31076 2.34177 2.36417 Alpha virt. eigenvalues -- 2.41261 2.44981 2.52727 2.60327 2.63378 Alpha virt. eigenvalues -- 2.65133 2.72847 2.72933 2.76936 2.77834 Alpha virt. eigenvalues -- 2.79915 2.88529 2.93891 3.09886 3.40036 Alpha virt. eigenvalues -- 3.75884 3.94934 4.03390 4.08249 4.11073 Alpha virt. eigenvalues -- 4.12443 4.24742 4.27632 4.38543 4.41253 Alpha virt. eigenvalues -- 4.71658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02504 -19.18236 -19.13060 -10.25103 -10.22425 1 1 C 1S 0.00001 0.00000 -0.00001 0.00000 0.01274 2 2S 0.00008 -0.00003 -0.00006 -0.00005 0.00047 3 2PX 0.00002 0.00002 0.00001 0.00003 0.00020 4 2PY -0.00001 0.00001 -0.00001 -0.00008 0.00012 5 2PZ 0.00001 -0.00004 0.00002 0.00002 0.00008 6 3S -0.00060 -0.00020 -0.00004 -0.00041 0.00420 7 3PX 0.00007 -0.00051 0.00015 0.00034 -0.00317 8 3PY 0.00030 -0.00029 0.00027 0.00084 -0.00157 9 3PZ -0.00004 0.00001 0.00000 0.00011 -0.00079 10 4XX -0.00004 0.00002 -0.00001 0.00003 -0.00040 11 4YY 0.00001 -0.00002 -0.00001 0.00007 -0.00032 12 4ZZ 0.00001 0.00000 -0.00001 -0.00004 -0.00025 13 4XY 0.00000 -0.00002 0.00000 0.00009 -0.00013 14 4XZ -0.00001 0.00001 -0.00002 0.00001 -0.00004 15 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00005 16 2 C 1S 0.00001 -0.00001 -0.00001 0.00270 0.00015 17 2S 0.00005 0.00003 -0.00005 -0.00014 -0.00010 18 2PX 0.00000 -0.00001 0.00003 0.00023 0.00005 19 2PY 0.00001 0.00003 0.00000 -0.00015 0.00005 20 2PZ -0.00001 -0.00001 -0.00001 0.00007 0.00005 21 3S -0.00026 0.00043 -0.00009 0.00482 0.00022 22 3PX 0.00017 0.00031 -0.00054 -0.00423 -0.00079 23 3PY -0.00003 -0.00044 0.00008 0.00250 -0.00039 24 3PZ 0.00006 -0.00010 0.00005 -0.00045 -0.00016 25 4XX -0.00002 -0.00007 0.00000 -0.00028 0.00004 26 4YY 0.00000 0.00000 -0.00001 -0.00027 0.00006 27 4ZZ 0.00001 -0.00002 -0.00002 -0.00018 -0.00005 28 4XY -0.00001 0.00000 -0.00001 0.00009 -0.00008 29 4XZ 0.00000 -0.00001 -0.00002 -0.00001 0.00001 30 4YZ 0.00000 -0.00003 -0.00001 0.00001 0.00001 31 3 H 1S -0.00001 0.00000 -0.00001 0.00002 -0.00005 32 2S 0.00003 0.00010 -0.00002 0.00020 0.00004 33 4 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00007 34 2S -0.00002 0.00000 -0.00001 -0.00017 -0.00009 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 36 2PY 0.00000 0.00000 0.00000 -0.00004 0.00004 37 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00002 38 3S 0.00022 0.00010 0.00001 0.00123 -0.00040 39 3PX -0.00025 -0.00004 -0.00016 -0.00017 -0.00069 40 3PY 0.00008 0.00017 -0.00006 0.00074 0.00003 41 3PZ -0.00001 -0.00006 -0.00004 0.00007 -0.00010 42 4XX 0.00001 -0.00001 0.00000 0.00001 -0.00004 43 4YY 0.00000 0.00001 -0.00001 -0.00001 0.00007 44 4ZZ -0.00001 0.00001 -0.00001 -0.00007 -0.00006 45 4XY -0.00001 0.00000 -0.00001 -0.00001 -0.00006 46 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 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113 5YY 0.01003 114 5ZZ 0.03515 115 5XY 0.03836 116 5XZ 0.07452 117 5YZ 0.08746 118 12 O 1S 1.99274 119 2S 0.92064 120 2PX 1.06279 121 2PY 0.95829 122 2PZ 0.81384 123 3S 1.05316 124 3PX 0.71304 125 3PY 0.66989 126 3PZ 0.39938 127 4XX -0.01492 128 4YY -0.01173 129 4ZZ 0.01439 130 4XY 0.00017 131 4XZ 0.00764 132 4YZ 0.00895 133 13 O 1S 1.99253 134 2S 0.90891 135 2PX 0.95160 136 2PY 0.91225 137 2PZ 1.00658 138 3S 1.01162 139 3PX 0.57548 140 3PY 0.54480 141 3PZ 0.64170 142 4XX -0.00037 143 4YY 0.00728 144 4ZZ -0.00913 145 4XY 0.00443 146 4XZ 0.00605 147 4YZ 0.00654 148 14 C 1S 1.99210 149 2S 0.69155 150 2PX 0.61700 151 2PY 0.69977 152 2PZ 0.74049 153 3S 0.54695 154 3PX 0.17741 155 3PY 0.30684 156 3PZ 0.30910 157 4XX 0.00158 158 4YY 0.00214 159 4ZZ 0.00702 160 4XY 0.01428 161 4XZ 0.01155 162 4YZ 0.01188 163 15 H 1S 0.53112 164 2S 0.29467 165 16 H 1S 0.52717 166 2S 0.28262 167 17 C 1S 1.99217 168 2S 0.68155 169 2PX 0.67017 170 2PY 0.70566 171 2PZ 0.72362 172 3S 0.68657 173 3PX 0.33495 174 3PY 0.37277 175 3PZ 0.37555 176 4XX 0.00039 177 4YY 0.00492 178 4ZZ 0.00799 179 4XY 0.00715 180 4XZ 0.00526 181 4YZ 0.00571 182 18 H 1S 0.52042 183 2S 0.28364 184 19 H 1S 0.52228 185 2S 0.28705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754998 0.545395 -0.044838 0.523121 -0.020917 -0.040885 2 C 0.545395 4.853352 0.005208 -0.015066 0.466753 -0.012897 3 H -0.044838 0.005208 0.602915 0.354340 0.000741 0.004552 4 C 0.523121 -0.015066 0.354340 4.974081 -0.064170 -0.024966 5 C -0.020917 0.466753 0.000741 -0.064170 5.024940 0.523154 6 C -0.040885 -0.012897 0.004552 -0.024966 0.523154 4.857739 7 C -0.021257 -0.044151 -0.042758 0.530966 -0.024829 0.541846 8 H 0.004410 -0.051627 0.000020 0.000696 0.359751 -0.042316 9 H 0.000970 0.003563 -0.000189 0.004424 -0.039363 0.358008 10 H 0.003854 0.001062 -0.005393 -0.039349 0.004313 -0.041420 11 S 0.004210 -0.023349 0.000175 0.003055 -0.001098 0.000055 12 O 0.007200 -0.008232 -0.000004 0.000129 -0.000346 0.000006 13 O -0.025925 -0.010061 0.000002 0.000009 0.002888 -0.000068 14 C -0.028847 0.296708 -0.000162 0.009445 -0.066115 0.005276 15 H 0.002291 -0.038537 0.000003 -0.000092 -0.002086 -0.000019 16 H -0.004220 -0.038313 0.000002 -0.000262 0.000232 -0.000238 17 C 0.255614 -0.038654 -0.009334 -0.071281 0.013113 -0.000317 18 H -0.023291 -0.002557 0.000521 -0.003341 -0.000217 0.000051 19 H -0.029357 0.003535 0.004991 -0.004699 -0.000044 -0.000003 7 8 9 10 11 12 1 C -0.021257 0.004410 0.000970 0.003854 0.004210 0.007200 2 C -0.044151 -0.051627 0.003563 0.001062 -0.023349 -0.008232 3 H -0.042758 0.000020 -0.000189 -0.005393 0.000175 -0.000004 4 C 0.530966 0.000696 0.004424 -0.039349 0.003055 0.000129 5 C -0.024829 0.359751 -0.039363 0.004313 -0.001098 -0.000346 6 C 0.541846 -0.042316 0.358008 -0.041420 0.000055 0.000006 7 C 4.859042 0.004678 -0.041498 0.356957 -0.000241 -0.000005 8 H 0.004678 0.602315 -0.005375 -0.000192 0.000000 -0.000003 9 H -0.041498 -0.005375 0.589267 -0.005138 0.000000 0.000000 10 H 0.356957 -0.000192 -0.005138 0.590722 0.000002 0.000000 11 S -0.000241 0.000000 0.000000 0.000002 14.689804 0.332968 12 O -0.000005 -0.000003 0.000000 0.000000 0.332968 8.321031 13 O 0.000005 0.000060 0.000000 0.000000 0.016874 -0.035017 14 C -0.000013 -0.006416 -0.000149 0.000008 0.019498 0.009024 15 H 0.000009 0.003774 -0.000002 0.000000 0.005155 0.000149 16 H 0.000060 0.001081 0.000003 0.000000 -0.009344 0.011642 17 C 0.007348 -0.000154 0.000010 -0.000219 0.055513 -0.052713 18 H -0.000145 0.000002 0.000000 0.000000 -0.005013 0.001913 19 H 0.000110 0.000003 0.000000 -0.000009 -0.023218 0.000533 13 14 15 16 17 18 1 C -0.025925 -0.028847 0.002291 -0.004220 0.255614 -0.023291 2 C -0.010061 0.296708 -0.038537 -0.038313 -0.038654 -0.002557 3 H 0.000002 -0.000162 0.000003 0.000002 -0.009334 0.000521 4 C 0.000009 0.009445 -0.000092 -0.000262 -0.071281 -0.003341 5 C 0.002888 -0.066115 -0.002086 0.000232 0.013113 -0.000217 6 C -0.000068 0.005276 -0.000019 -0.000238 -0.000317 0.000051 7 C 0.000005 -0.000013 0.000009 0.000060 0.007348 -0.000145 8 H 0.000060 -0.006416 0.003774 0.001081 -0.000154 0.000002 9 H 0.000000 -0.000149 -0.000002 0.000003 0.000010 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000219 0.000000 11 S 0.016874 0.019498 0.005155 -0.009344 0.055513 -0.005013 12 O -0.035017 0.009024 0.000149 0.011642 -0.052713 0.001913 13 O 8.495202 0.172924 -0.031438 -0.036027 0.007826 0.000430 14 C 0.172924 5.036223 0.370445 0.358187 -0.047235 0.000907 15 H -0.031438 0.370445 0.555044 -0.038792 -0.000198 0.000090 16 H -0.036027 0.358187 -0.038792 0.565320 0.000431 -0.000079 17 C 0.007826 -0.047235 -0.000198 0.000431 5.792939 0.317301 18 H 0.000430 0.000907 0.000090 -0.000079 0.317301 0.544505 19 H 0.002599 -0.000047 0.000004 0.000103 0.344458 -0.027015 19 1 C -0.029357 2 C 0.003535 3 H 0.004991 4 C -0.004699 5 C -0.000044 6 C -0.000003 7 C 0.000110 8 H 0.000003 9 H 0.000000 10 H -0.000009 11 S -0.023218 12 O 0.000533 13 O 0.002599 14 C -0.000047 15 H 0.000004 16 H 0.000103 17 C 0.344458 18 H -0.027015 19 H 0.537381 Mulliken charges: 1 1 C 0.137475 2 C 0.107868 3 H 0.129209 4 C -0.177040 5 C -0.176701 6 C -0.127558 7 C -0.126124 8 H 0.129290 9 H 0.135468 10 H 0.134801 11 S 0.934954 12 O -0.588275 13 O -0.560285 14 C -0.129661 15 H 0.174201 16 H 0.190214 17 C -0.574448 18 H 0.195938 19 H 0.190673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137475 2 C 0.107868 4 C -0.047832 5 C -0.047410 6 C 0.007910 7 C 0.008678 11 S 0.934954 12 O -0.588275 13 O -0.560285 14 C 0.234754 17 C -0.187836 Electronic spatial extent (au): = 1843.3492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4904 Y= -0.6179 Z= -1.7940 Tot= 3.1309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1736 YY= -60.9765 ZZ= -76.3049 XY= 2.3087 XZ= 4.6628 YZ= 2.5941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0219 YY= 8.1752 ZZ= -7.1532 XY= 2.3087 XZ= 4.6628 YZ= 2.5941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8348 YYY= 2.7001 ZZZ= -5.7147 XYY= -2.4211 XXY= -4.1953 XXZ= -1.7422 XZZ= -3.0905 YZZ= 0.7832 YYZ= 0.9448 XYZ= -3.2108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1566.9937 YYYY= -519.9112 ZZZZ= -203.3255 XXXY= 0.8690 XXXZ= 28.9094 YYYX= 2.0590 YYYZ= -4.8014 ZZZX= 7.0949 ZZZY= 1.4911 XXYY= -349.8977 XXZZ= -345.8879 YYZZ= -128.4686 XXYZ= 8.2812 YYXZ= -2.6514 ZZXY= 1.0372 N-N= 7.060392895882D+02 E-N=-3.428848610218D+03 KE= 8.525897573387D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.025036 120.980440 2 O -19.182363 29.027483 3 O -19.130597 29.029781 4 O -10.251030 15.886805 5 O -10.224250 15.883305 6 O -10.214818 15.881430 7 O -10.208686 15.881303 8 O -10.200017 15.878815 9 O -10.199398 15.875978 10 O -10.198711 15.881418 11 O -10.197943 15.885643 12 O -8.067003 18.514452 13 O -6.032578 17.506207 14 O -6.029730 17.510356 15 O -6.023968 17.525591 16 O -1.073096 2.512355 17 O -1.001032 2.789439 18 O -0.869779 1.510578 19 O -0.798808 1.637818 20 O -0.778597 1.645398 21 O -0.741438 1.819945 22 O -0.680021 1.640102 23 O -0.644321 2.052521 24 O -0.613884 1.409207 25 O -0.563031 1.839401 26 O -0.526212 1.294375 27 O -0.501024 1.523823 28 O -0.487239 1.388358 29 O -0.474128 1.482914 30 O -0.464064 1.229522 31 O -0.444754 1.570413 32 O -0.433619 1.716087 33 O -0.426221 1.405916 34 O -0.419329 1.501624 35 O -0.390630 1.696724 36 O -0.379523 1.749900 37 O -0.362743 1.266444 38 O -0.354993 1.532888 39 O -0.348633 1.862996 40 O -0.300757 2.172061 41 O -0.295499 2.209083 42 O -0.257497 1.321315 43 O -0.251006 1.337659 44 O -0.243552 2.027007 45 V -0.016031 1.588066 46 V -0.013049 1.346168 47 V 0.005067 2.358571 48 V 0.047995 1.912875 49 V 0.087039 1.965977 50 V 0.093817 1.654527 51 V 0.106814 1.092698 52 V 0.117007 1.237900 53 V 0.120725 1.264587 54 V 0.144388 1.573883 55 V 0.147999 1.215838 56 V 0.160739 1.076798 57 V 0.172911 1.505096 58 V 0.192312 1.401667 59 V 0.204988 1.636484 60 V 0.237097 1.980742 61 V 0.247003 1.965573 62 V 0.297402 1.597922 63 V 0.304752 1.921085 64 V 0.312745 1.644990 65 V 0.320168 1.738623 66 V 0.351862 1.940563 67 V 0.372784 2.253084 68 V 0.415196 2.773779 69 V 0.450589 2.110731 70 V 0.473313 1.968066 71 V 0.488295 2.242683 72 V 0.510058 2.026429 73 V 0.512297 2.250689 74 V 0.525666 2.010258 75 V 0.546290 2.075756 76 V 0.554132 2.033599 77 V 0.566994 1.905598 78 V 0.589379 2.430386 79 V 0.594048 2.257163 80 V 0.604126 1.990396 81 V 0.608044 2.191147 82 V 0.615116 2.241616 83 V 0.641731 2.212099 84 V 0.650032 2.564995 85 V 0.675392 2.373531 86 V 0.688291 2.549693 87 V 0.705527 2.332500 88 V 0.712955 2.356078 89 V 0.759561 2.375766 90 V 0.783025 2.309207 91 V 0.811057 2.540878 92 V 0.815777 2.776890 93 V 0.827188 2.744743 94 V 0.832919 2.652957 95 V 0.843968 2.641484 96 V 0.849301 2.507156 97 V 0.868557 2.600791 98 V 0.870205 2.589176 99 V 0.898721 2.561326 100 V 0.908388 2.617994 101 V 0.919052 2.550828 102 V 0.936067 2.515264 103 V 0.946553 2.650625 104 V 0.956039 2.637694 105 V 0.985369 2.531846 106 V 1.039912 2.657303 107 V 1.052466 3.045578 108 V 1.069829 2.788840 109 V 1.077969 2.929471 110 V 1.087539 2.561339 111 V 1.127825 2.688327 112 V 1.144562 3.720906 113 V 1.153751 2.732805 114 V 1.176339 2.561210 115 V 1.194839 2.599174 116 V 1.222459 2.673960 117 V 1.240312 3.142511 118 V 1.244560 2.427289 119 V 1.328190 2.714806 120 V 1.372626 2.529981 121 V 1.429726 2.601934 122 V 1.438469 2.597561 123 V 1.448783 2.645530 124 V 1.472503 2.676828 125 V 1.479018 2.757949 126 V 1.497479 2.724013 127 V 1.567722 2.923563 128 V 1.593817 2.901888 129 V 1.666313 2.924640 130 V 1.694061 2.874707 131 V 1.752841 2.937423 132 V 1.771995 3.099718 133 V 1.783849 3.162212 134 V 1.814587 2.975150 135 V 1.850875 3.083298 136 V 1.855304 3.134135 137 V 1.871095 3.059165 138 V 1.889081 3.291066 139 V 1.912820 3.169258 140 V 1.915747 3.351891 141 V 1.920645 3.201215 142 V 1.937562 3.212202 143 V 1.990762 3.512461 144 V 2.022621 3.486274 145 V 2.056019 3.444050 146 V 2.060574 3.432729 147 V 2.074049 3.572119 148 V 2.131210 3.683379 149 V 2.155604 3.523982 150 V 2.162224 3.545750 151 V 2.175715 3.518924 152 V 2.223232 3.612599 153 V 2.235806 3.615829 154 V 2.256934 3.670859 155 V 2.268514 3.660672 156 V 2.277237 3.677515 157 V 2.310763 3.755235 158 V 2.341768 3.821990 159 V 2.364172 3.736997 160 V 2.412608 4.097035 161 V 2.449808 3.917647 162 V 2.527265 4.084571 163 V 2.603268 4.163180 164 V 2.633781 4.287824 165 V 2.651331 3.960550 166 V 2.728469 4.467333 167 V 2.729326 4.421177 168 V 2.769362 4.612796 169 V 2.778336 4.972080 170 V 2.799147 4.582188 171 V 2.885288 4.634183 172 V 2.938911 4.602528 173 V 3.098857 4.991384 174 V 3.400357 5.286781 175 V 3.758842 10.288679 176 V 3.949338 12.205958 177 V 4.033897 11.083081 178 V 4.082494 10.243613 179 V 4.110731 10.211415 180 V 4.124427 10.367599 181 V 4.247420 10.313711 182 V 4.276319 10.343667 183 V 4.385429 10.256513 184 V 4.412528 10.203151 185 V 4.716583 10.434574 Total kinetic energy from orbitals= 8.525897573387D+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,-0.55117637,-0. 505146129,0.553827484|C,-0.7488222732,0.7695660771,0.0003104527|H,-1.4 752370973,-2.38453074,1.0461626001|C,-1.6319520207,-1.3942442551,0.624 3901098|C,-2.0204232472,1.1257921435,-0.4636694634|C,-3.0913798195,0.2 397014281,-0.3805434057|C,-2.8954844024,-1.0298329182,0.1661349763|H,- 2.1698562789,2.1130953449,-0.8964453148|H,-4.0722390772,0.5374836851,- 0.7406251725|H,-3.7206244642,-1.7334605265,0.2319916143|S,2.2226247199 ,-0.0518951272,0.3586880526|O,2.2138480195,-0.365403338,-1.0994709414| O,1.5469127128,1.4768116037,0.626048663|C,0.3897783626,1.7506109928,-0 .1857903596|H,0.0900025735,2.761967475,0.1038240815|H,0.6932718457,1.7 730155499,-1.2404666277|C,0.7879817595,-0.9349791956,1.1093419616|H,0. 8706157797,-0.7333314686,2.1852644154|H,0.9643672775,-2.004193602,0.95 03448741||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2492851|RMSD=9.62 6e-009|RMSF=2.674e-005|Dipole=-0.9988158,-0.1114504,0.7121861|Quadrupo le=-0.9035668,3.7574776,-2.8539108,-0.8637358,4.352211,-4.5119356|PG=C 01 [X(C8H8O2S1)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 18 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 16:30:58 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\endo_xyl_products_B3LYP_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.55117637,-0.505146129,0.553827484 C,0,-0.7488222732,0.7695660771,0.0003104527 H,0,-1.4752370973,-2.38453074,1.0461626001 C,0,-1.6319520207,-1.3942442551,0.6243901098 C,0,-2.0204232472,1.1257921435,-0.4636694634 C,0,-3.0913798195,0.2397014281,-0.3805434057 C,0,-2.8954844024,-1.0298329182,0.1661349763 H,0,-2.1698562789,2.1130953449,-0.8964453148 H,0,-4.0722390772,0.5374836851,-0.7406251725 H,0,-3.7206244642,-1.7334605265,0.2319916143 S,0,2.2226247199,-0.0518951272,0.3586880526 O,0,2.2138480195,-0.365403338,-1.0994709414 O,0,1.5469127128,1.4768116037,0.626048663 C,0,0.3897783626,1.7506109928,-0.1857903596 H,0,0.0900025735,2.761967475,0.1038240815 H,0,0.6932718457,1.7730155499,-1.2404666277 C,0,0.7879817595,-0.9349791956,1.1093419616 H,0,0.8706157797,-0.7333314686,2.1852644154 H,0,0.9643672775,-2.004193602,0.9503448741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4013 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3997 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0877 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3926 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3925 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.396 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4915 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.6926 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8443 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4398 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0978 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.1733 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.8491 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 118.9589 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.3243 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.0644 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 118.5177 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.0823 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.1447 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.773 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.1296 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.173 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.6975 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.6122 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.0095 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.3783 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 119.6131 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.9799 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 120.4066 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.9935 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 107.0189 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 93.3032 calculate D2E/DX2 analytically ! ! A22 A(11,13,14) 113.7984 calculate D2E/DX2 analytically ! ! A23 A(2,14,13) 114.3152 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 111.1218 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 109.8256 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 104.287 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 108.8708 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.1363 calculate D2E/DX2 analytically ! ! A29 A(1,17,11) 113.7813 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 111.9932 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 111.5168 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 104.6197 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 106.4434 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 108.0276 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.239 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -176.1904 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -178.1709 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 5.3997 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.5061 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.543 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) -2.0377 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) 177.9132 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -26.0123 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 92.3762 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -146.4258 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,11) 155.5745 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) -86.037 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) 35.1611 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) 0.2444 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) -179.7278 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 176.8008 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,8) -3.1714 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,13) -19.7627 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -137.4633 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 102.9332 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,13) 163.7802 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) 46.0796 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -73.5239 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) 0.3595 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) -179.8661 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) -179.69 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 0.0844 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,7) -0.4311 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,9) 179.6144 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,7) 179.5409 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,9) -0.4136 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,4) 0.1285 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.6449 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,4) -179.9171 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,10) 0.3094 calculate D2E/DX2 analytically ! ! D37 D(12,11,13,14) 40.4837 calculate D2E/DX2 analytically ! ! D38 D(17,11,13,14) -68.9657 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,1) -61.1184 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) 176.3418 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 62.1084 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,1) 50.9574 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -71.5824 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 174.1842 calculate D2E/DX2 analytically ! ! D45 D(11,13,14,2) 58.8218 calculate D2E/DX2 analytically ! ! D46 D(11,13,14,15) -179.637 calculate D2E/DX2 analytically ! ! D47 D(11,13,14,16) -64.3913 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 -0.551176 -0.505146 0.553827 2 6 0 -0.748822 0.769566 0.000310 3 1 0 -1.475237 -2.384531 1.046163 4 6 0 -1.631952 -1.394244 0.624390 5 6 0 -2.020423 1.125792 -0.463669 6 6 0 -3.091380 0.239701 -0.380543 7 6 0 -2.895484 -1.029833 0.166135 8 1 0 -2.169856 2.113095 -0.896445 9 1 0 -4.072239 0.537484 -0.740625 10 1 0 -3.720624 -1.733461 0.231992 11 16 0 2.222625 -0.051895 0.358688 12 8 0 2.213848 -0.365403 -1.099471 13 8 0 1.546913 1.476812 0.626049 14 6 0 0.389778 1.750611 -0.185790 15 1 0 0.090003 2.761967 0.103824 16 1 0 0.693272 1.773016 -1.240467 17 6 0 0.787982 -0.934979 1.109342 18 1 0 0.870616 -0.733331 2.185264 19 1 0 0.964367 -2.004194 0.950345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403687 0.000000 3 H 2.151364 3.401443 0.000000 4 C 1.401267 2.418981 1.087713 0.000000 5 C 2.419493 1.399694 3.859947 2.772249 0.000000 6 C 2.807219 2.431745 3.396175 2.410311 1.392485 7 C 2.433389 2.805974 2.150990 1.392590 2.410209 8 H 3.402735 2.151413 4.948218 3.860533 1.088298 9 H 3.893657 3.412909 4.298279 3.398506 2.152385 10 H 3.414343 3.892355 2.475587 2.152115 3.398522 11 S 2.817355 3.103664 4.425832 4.090264 4.479584 12 O 3.224637 3.357840 4.721225 4.338247 4.533978 13 O 2.887101 2.482367 4.921367 4.283474 3.746543 14 C 2.553600 1.514429 4.700573 3.825428 2.505332 15 H 3.359709 2.164256 5.461174 4.528820 2.730021 16 H 3.155656 2.150831 5.216924 4.349240 2.895937 17 C 1.512183 2.548959 2.688373 2.510415 3.822078 18 H 2.176040 3.107299 3.086590 3.022578 4.339504 19 H 2.168235 3.395781 2.470932 2.686849 4.550299 6 7 8 9 10 6 C 0.000000 7 C 1.396048 0.000000 8 H 2.150573 3.396117 0.000000 9 H 1.086470 2.159502 2.475054 0.000000 10 H 2.159749 1.086409 4.298168 2.495356 0.000000 11 S 5.373094 5.214257 5.055337 6.417255 6.177858 12 O 5.387806 5.305516 5.039944 6.360728 6.233966 13 O 4.904837 5.121492 4.066598 5.858754 6.181268 14 C 3.799900 4.318295 2.681073 4.657158 5.404508 15 H 4.088720 4.826465 2.555100 4.794338 5.894589 16 H 4.173021 4.765885 2.903706 4.948381 5.826319 17 C 4.318458 3.803493 4.697100 5.404838 4.662065 18 H 4.819499 4.283492 5.181076 5.882824 5.088715 19 H 4.822387 4.057440 5.494184 5.889559 4.747470 11 12 13 14 15 11 S 0.000000 12 O 1.491507 0.000000 13 O 1.692635 2.610743 0.000000 14 C 2.627701 2.939313 1.439795 0.000000 15 H 3.539895 3.967252 2.011699 1.093885 0.000000 16 H 2.868190 2.627711 2.073721 1.097703 1.774564 17 C 1.844321 2.690049 2.574157 3.008044 3.894311 18 H 2.372481 3.567791 2.788057 3.467431 4.142326 19 H 2.396818 2.906644 3.544281 3.964784 4.919086 16 17 18 19 16 H 0.000000 17 C 3.586615 0.000000 18 H 4.248395 1.097770 0.000000 19 H 4.374981 1.095268 1.774516 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 0.572157 -0.655349 -0.246754 2 6 0 0.665317 0.739282 -0.117670 3 1 0 1.655062 -2.513818 -0.204599 4 6 0 1.730304 -1.432639 -0.112351 5 6 0 1.912011 1.322381 0.137073 6 6 0 3.059669 0.543296 0.259227 7 6 0 2.967988 -0.844186 0.134974 8 1 0 1.980675 2.403514 0.241141 9 1 0 4.019180 1.015562 0.450854 10 1 0 3.854173 -1.464844 0.233689 11 16 0 -2.223996 -0.390392 -0.025815 12 8 0 -2.134944 -0.240017 1.455418 13 8 0 -1.707933 1.032221 -0.784013 14 6 0 -0.555213 1.634508 -0.166361 15 1 0 -0.364169 2.529186 -0.766058 16 1 0 -0.822971 1.954477 0.848961 17 6 0 -0.737818 -1.341790 -0.562131 18 1 0 -0.876434 -1.487064 -1.641380 19 1 0 -0.805052 -2.321384 -0.076861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616289 0.7332313 0.6207137 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.081220052790 -1.238429707729 -0.466297728850 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 1.081220052790 -1.238429707729 -0.466297728850 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 1.081220052790 -1.238429707729 -0.466297728850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.081220052790 -1.238429707729 -0.466297728850 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.257266758882 1.397040267075 -0.222363342490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.257266758882 1.397040267075 -0.222363342490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.257266758882 1.397040267075 -0.222363342490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.257266758882 1.397040267075 -0.222363342490 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.127613535375 -4.750428022464 -0.386635673989 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 3.127613535375 -4.750428022464 -0.386635673989 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 3.269801585442 -2.707296081051 -0.212311733867 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 3.269801585442 -2.707296081051 -0.212311733867 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 3.269801585442 -2.707296081051 -0.212311733867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 3.269801585442 -2.707296081051 -0.212311733867 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 3.613176293986 2.498938137208 0.259029977670 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 3.613176293986 2.498938137208 0.259029977670 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 3.613176293986 2.498938137208 0.259029977670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 3.613176293986 2.498938137208 0.259029977670 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 5.781935998790 1.026680501760 0.489867516768 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 5.781935998790 1.026680501760 0.489867516768 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 5.781935998790 1.026680501760 0.489867516768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 5.781935998790 1.026680501760 0.489867516768 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 5.608684421180 -1.595280046229 0.255064100868 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 5.608684421180 -1.595280046229 0.255064100868 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 5.608684421180 -1.595280046229 0.255064100868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 5.608684421180 -1.595280046229 0.255064100868 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.742932986525 4.541982670048 0.455691289235 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 3.742932986525 4.541982670048 0.455691289235 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 7.595149433962 1.919134146397 0.851990273942 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 7.595149433962 1.919134146397 0.851990273942 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 7.283330790335 -2.768154700380 0.441608931756 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 7.283330790335 -2.768154700380 0.441608931756 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 -4.202743499363 -0.737734228826 -0.048782535462 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 -4.202743499363 -0.737734228826 -0.048782535462 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 -4.202743499363 -0.737734228826 -0.048782535462 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 -4.202743499363 -0.737734228826 -0.048782535462 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 -4.202743499363 -0.737734228826 -0.048782535462 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 -4.034458938135 -0.453566764393 2.750340855696 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 -4.034458938135 -0.453566764393 2.750340855696 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 -4.034458938135 -0.453566764393 2.750340855696 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 -4.034458938135 -0.453566764393 2.750340855696 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 -3.227526408074 1.950614483619 -1.481569654479 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 -3.227526408074 1.950614483619 -1.481569654479 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 -3.227526408074 1.950614483619 -1.481569654479 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 -3.227526408074 1.950614483619 -1.481569654479 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 -1.049200555995 3.088772566401 -0.314376075176 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 -1.049200555995 3.088772566401 -0.314376075176 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 -1.049200555995 3.088772566401 -0.314376075176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 -1.049200555995 3.088772566401 -0.314376075176 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 -0.688179063678 4.779469012875 -1.447640394048 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 -0.688179063678 4.779469012875 -1.447640394048 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -1.555189483726 3.693426096491 1.604303701922 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 -1.555189483726 3.693426096491 1.604303701922 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 -1.394273176518 -2.535615642171 -1.062272791560 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 -1.394273176518 -2.535615642171 -1.062272791560 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 -1.394273176518 -2.535615642171 -1.062272791560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 -1.394273176518 -2.535615642171 -1.062272791560 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -1.656220177214 -2.810142823741 -3.101759590686 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 -1.656220177214 -2.810142823741 -3.101759590686 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -1.521327533440 -4.386780443392 -0.145247120655 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 -1.521327533440 -4.386780443392 -0.145247120655 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 706.0392895882 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= 4.10D-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\endo_xyl_products_B3LYP_min.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) = -858.249285068 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0066 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 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=151239617. 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= 1.28D+02 5.74D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.07D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.86D-01 8.11D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.60D-03 8.59D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 6.78D-06 2.95D-04. 46 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 5.81D-09 8.80D-06. 5 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 5.04D-12 2.65D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 4.65D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 60 vectors. Isotropic polarizability for W= 0.000000 97.78 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 -- -89.02504 -19.18236 -19.13060 -10.25103 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20869 -10.20002 -10.19940 -10.19871 Alpha occ. eigenvalues -- -10.19794 -8.06700 -6.03258 -6.02973 -6.02397 Alpha occ. eigenvalues -- -1.07310 -1.00103 -0.86978 -0.79881 -0.77860 Alpha occ. eigenvalues -- -0.74144 -0.68002 -0.64432 -0.61388 -0.56303 Alpha occ. eigenvalues -- -0.52621 -0.50102 -0.48724 -0.47413 -0.46406 Alpha occ. eigenvalues -- -0.44475 -0.43362 -0.42622 -0.41933 -0.39063 Alpha occ. eigenvalues -- -0.37952 -0.36274 -0.35499 -0.34863 -0.30076 Alpha occ. eigenvalues -- -0.29550 -0.25750 -0.25101 -0.24355 Alpha virt. eigenvalues -- -0.01603 -0.01305 0.00507 0.04799 0.08704 Alpha virt. eigenvalues -- 0.09382 0.10681 0.11701 0.12072 0.14439 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17291 0.19231 0.20499 Alpha virt. eigenvalues -- 0.23710 0.24700 0.29740 0.30475 0.31274 Alpha virt. eigenvalues -- 0.32017 0.35186 0.37278 0.41520 0.45059 Alpha virt. eigenvalues -- 0.47331 0.48829 0.51006 0.51230 0.52567 Alpha virt. eigenvalues -- 0.54629 0.55413 0.56699 0.58938 0.59405 Alpha virt. eigenvalues -- 0.60413 0.60804 0.61512 0.64173 0.65003 Alpha virt. eigenvalues -- 0.67539 0.68829 0.70553 0.71296 0.75956 Alpha virt. eigenvalues -- 0.78302 0.81106 0.81578 0.82719 0.83292 Alpha virt. eigenvalues -- 0.84397 0.84930 0.86856 0.87021 0.89872 Alpha virt. eigenvalues -- 0.90839 0.91905 0.93607 0.94655 0.95604 Alpha virt. eigenvalues -- 0.98537 1.03991 1.05247 1.06983 1.07797 Alpha virt. eigenvalues -- 1.08754 1.12783 1.14456 1.15375 1.17634 Alpha virt. eigenvalues -- 1.19484 1.22246 1.24031 1.24456 1.32819 Alpha virt. eigenvalues -- 1.37263 1.42973 1.43847 1.44878 1.47250 Alpha virt. eigenvalues -- 1.47902 1.49748 1.56772 1.59382 1.66631 Alpha virt. eigenvalues -- 1.69406 1.75284 1.77199 1.78385 1.81459 Alpha virt. eigenvalues -- 1.85087 1.85530 1.87110 1.88908 1.91282 Alpha virt. eigenvalues -- 1.91575 1.92064 1.93756 1.99076 2.02262 Alpha virt. eigenvalues -- 2.05602 2.06057 2.07405 2.13121 2.15560 Alpha virt. eigenvalues -- 2.16222 2.17572 2.22323 2.23581 2.25693 Alpha virt. eigenvalues -- 2.26851 2.27724 2.31076 2.34177 2.36417 Alpha virt. eigenvalues -- 2.41261 2.44981 2.52727 2.60327 2.63378 Alpha virt. eigenvalues -- 2.65133 2.72847 2.72933 2.76936 2.77834 Alpha virt. eigenvalues -- 2.79915 2.88529 2.93891 3.09886 3.40036 Alpha virt. eigenvalues -- 3.75884 3.94934 4.03390 4.08249 4.11073 Alpha virt. eigenvalues -- 4.12443 4.24742 4.27632 4.38543 4.41253 Alpha virt. eigenvalues -- 4.71658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02504 -19.18236 -19.13060 -10.25103 -10.22425 1 1 C 1S 0.00001 0.00000 -0.00001 0.00000 0.01274 2 2S 0.00008 -0.00003 -0.00006 -0.00005 0.00047 3 2PX 0.00002 0.00002 0.00001 0.00003 0.00020 4 2PY -0.00001 0.00001 -0.00001 -0.00008 0.00012 5 2PZ 0.00001 -0.00004 0.00002 0.00002 0.00008 6 3S -0.00060 -0.00020 -0.00004 -0.00041 0.00420 7 3PX 0.00007 -0.00051 0.00015 0.00034 -0.00317 8 3PY 0.00030 -0.00029 0.00027 0.00084 -0.00157 9 3PZ -0.00004 0.00001 0.00000 0.00011 -0.00079 10 4XX -0.00004 0.00002 -0.00001 0.00003 -0.00040 11 4YY 0.00001 -0.00002 -0.00001 0.00007 -0.00032 12 4ZZ 0.00001 0.00000 -0.00001 -0.00004 -0.00025 13 4XY 0.00000 -0.00002 0.00000 0.00009 -0.00013 14 4XZ -0.00001 0.00001 -0.00002 0.00001 -0.00004 15 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00005 16 2 C 1S 0.00001 -0.00001 -0.00001 0.00270 0.00015 17 2S 0.00005 0.00003 -0.00005 -0.00014 -0.00010 18 2PX 0.00000 -0.00001 0.00003 0.00023 0.00005 19 2PY 0.00001 0.00003 0.00000 -0.00015 0.00005 20 2PZ -0.00001 -0.00001 -0.00001 0.00007 0.00005 21 3S -0.00026 0.00043 -0.00009 0.00482 0.00022 22 3PX 0.00017 0.00031 -0.00054 -0.00423 -0.00079 23 3PY -0.00003 -0.00044 0.00008 0.00250 -0.00039 24 3PZ 0.00006 -0.00010 0.00005 -0.00045 -0.00016 25 4XX -0.00002 -0.00007 0.00000 -0.00028 0.00004 26 4YY 0.00000 0.00000 -0.00001 -0.00027 0.00006 27 4ZZ 0.00001 -0.00002 -0.00002 -0.00018 -0.00005 28 4XY -0.00001 0.00000 -0.00001 0.00009 -0.00008 29 4XZ 0.00000 -0.00001 -0.00002 -0.00001 0.00001 30 4YZ 0.00000 -0.00003 -0.00001 0.00001 0.00001 31 3 H 1S -0.00001 0.00000 -0.00001 0.00002 -0.00005 32 2S 0.00003 0.00010 -0.00002 0.00020 0.00004 33 4 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00007 34 2S -0.00002 0.00000 -0.00001 -0.00017 -0.00009 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 36 2PY 0.00000 0.00000 0.00000 -0.00004 0.00004 37 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00002 38 3S 0.00022 0.00010 0.00001 0.00123 -0.00040 39 3PX -0.00025 -0.00004 -0.00016 -0.00017 -0.00069 40 3PY 0.00008 0.00017 -0.00006 0.00074 0.00003 41 3PZ -0.00001 -0.00006 -0.00004 0.00007 -0.00010 42 4XX 0.00001 -0.00001 0.00000 0.00001 -0.00004 43 4YY 0.00000 0.00001 -0.00001 -0.00001 0.00007 44 4ZZ -0.00001 0.00001 -0.00001 -0.00007 -0.00006 45 4XY -0.00001 0.00000 -0.00001 -0.00001 -0.00006 46 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 48 5 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00005 49 2S 0.00000 0.00002 -0.00002 -0.00010 -0.00017 50 2PX -0.00001 -0.00003 -0.00001 0.00005 0.00000 51 2PY 0.00000 0.00000 0.00000 -0.00006 0.00004 52 2PZ 0.00000 0.00002 0.00000 -0.00002 -0.00001 53 3S 0.00000 -0.00005 0.00039 0.00013 0.00166 54 3PX 0.00005 0.00028 -0.00009 -0.00077 -0.00010 55 3PY 0.00003 0.00010 -0.00020 -0.00033 -0.00104 56 3PZ 0.00000 0.00002 -0.00008 -0.00005 -0.00006 57 4XX 0.00000 0.00002 0.00000 0.00001 0.00000 58 4YY 0.00000 0.00001 0.00000 0.00008 0.00000 59 4ZZ 0.00000 0.00001 0.00000 -0.00006 -0.00007 60 4XY 0.00000 -0.00001 0.00001 0.00008 0.00000 61 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 62 4YZ 0.00000 -0.00001 0.00001 0.00003 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00001 64 2S 0.00001 0.00001 0.00000 -0.00016 0.00003 65 2PX 0.00000 0.00000 0.00000 0.00004 0.00003 66 2PY -0.00001 0.00000 -0.00001 -0.00001 0.00001 67 2PZ 0.00000 -0.00001 0.00000 0.00002 0.00001 68 3S 0.00006 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3PY 0.37277 175 3PZ 0.37555 176 4XX 0.00039 177 4YY 0.00492 178 4ZZ 0.00799 179 4XY 0.00715 180 4XZ 0.00526 181 4YZ 0.00571 182 18 H 1S 0.52042 183 2S 0.28364 184 19 H 1S 0.52228 185 2S 0.28705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754998 0.545395 -0.044838 0.523121 -0.020917 -0.040885 2 C 0.545395 4.853350 0.005208 -0.015066 0.466753 -0.012897 3 H -0.044838 0.005208 0.602915 0.354340 0.000741 0.004552 4 C 0.523121 -0.015066 0.354340 4.974082 -0.064170 -0.024966 5 C -0.020917 0.466753 0.000741 -0.064170 5.024939 0.523154 6 C -0.040885 -0.012897 0.004552 -0.024966 0.523154 4.857739 7 C -0.021257 -0.044151 -0.042758 0.530966 -0.024829 0.541846 8 H 0.004410 -0.051627 0.000020 0.000696 0.359751 -0.042316 9 H 0.000970 0.003563 -0.000189 0.004424 -0.039363 0.358008 10 H 0.003854 0.001062 -0.005393 -0.039349 0.004313 -0.041420 11 S 0.004210 -0.023349 0.000175 0.003055 -0.001098 0.000055 12 O 0.007200 -0.008232 -0.000004 0.000129 -0.000346 0.000006 13 O -0.025925 -0.010061 0.000002 0.000009 0.002888 -0.000068 14 C -0.028847 0.296708 -0.000162 0.009445 -0.066115 0.005276 15 H 0.002291 -0.038537 0.000003 -0.000092 -0.002086 -0.000019 16 H -0.004220 -0.038313 0.000002 -0.000262 0.000232 -0.000238 17 C 0.255613 -0.038654 -0.009334 -0.071281 0.013113 -0.000317 18 H -0.023291 -0.002557 0.000521 -0.003341 -0.000217 0.000051 19 H -0.029357 0.003535 0.004991 -0.004699 -0.000044 -0.000003 7 8 9 10 11 12 1 C -0.021257 0.004410 0.000970 0.003854 0.004210 0.007200 2 C -0.044151 -0.051627 0.003563 0.001062 -0.023349 -0.008232 3 H -0.042758 0.000020 -0.000189 -0.005393 0.000175 -0.000004 4 C 0.530966 0.000696 0.004424 -0.039349 0.003055 0.000129 5 C -0.024829 0.359751 -0.039363 0.004313 -0.001098 -0.000346 6 C 0.541846 -0.042316 0.358008 -0.041420 0.000055 0.000006 7 C 4.859043 0.004678 -0.041498 0.356957 -0.000241 -0.000005 8 H 0.004678 0.602316 -0.005375 -0.000192 0.000000 -0.000003 9 H -0.041498 -0.005375 0.589267 -0.005138 0.000000 0.000000 10 H 0.356957 -0.000192 -0.005138 0.590722 0.000002 0.000000 11 S -0.000241 0.000000 0.000000 0.000002 14.689804 0.332968 12 O -0.000005 -0.000003 0.000000 0.000000 0.332968 8.321032 13 O 0.000005 0.000060 0.000000 0.000000 0.016874 -0.035017 14 C -0.000013 -0.006416 -0.000149 0.000008 0.019498 0.009024 15 H 0.000009 0.003774 -0.000002 0.000000 0.005155 0.000149 16 H 0.000060 0.001081 0.000003 0.000000 -0.009344 0.011642 17 C 0.007348 -0.000154 0.000010 -0.000219 0.055513 -0.052713 18 H -0.000145 0.000002 0.000000 0.000000 -0.005013 0.001913 19 H 0.000110 0.000003 0.000000 -0.000009 -0.023218 0.000533 13 14 15 16 17 18 1 C -0.025925 -0.028847 0.002291 -0.004220 0.255613 -0.023291 2 C -0.010061 0.296708 -0.038537 -0.038313 -0.038654 -0.002557 3 H 0.000002 -0.000162 0.000003 0.000002 -0.009334 0.000521 4 C 0.000009 0.009445 -0.000092 -0.000262 -0.071281 -0.003341 5 C 0.002888 -0.066115 -0.002086 0.000232 0.013113 -0.000217 6 C -0.000068 0.005276 -0.000019 -0.000238 -0.000317 0.000051 7 C 0.000005 -0.000013 0.000009 0.000060 0.007348 -0.000145 8 H 0.000060 -0.006416 0.003774 0.001081 -0.000154 0.000002 9 H 0.000000 -0.000149 -0.000002 0.000003 0.000010 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000219 0.000000 11 S 0.016874 0.019498 0.005155 -0.009344 0.055513 -0.005013 12 O -0.035017 0.009024 0.000149 0.011642 -0.052713 0.001913 13 O 8.495203 0.172924 -0.031438 -0.036027 0.007826 0.000430 14 C 0.172924 5.036223 0.370445 0.358187 -0.047235 0.000907 15 H -0.031438 0.370445 0.555044 -0.038792 -0.000198 0.000090 16 H -0.036027 0.358187 -0.038792 0.565320 0.000431 -0.000079 17 C 0.007826 -0.047235 -0.000198 0.000431 5.792939 0.317301 18 H 0.000430 0.000907 0.000090 -0.000079 0.317301 0.544505 19 H 0.002599 -0.000047 0.000004 0.000103 0.344458 -0.027015 19 1 C -0.029357 2 C 0.003535 3 H 0.004991 4 C -0.004699 5 C -0.000044 6 C -0.000003 7 C 0.000110 8 H 0.000003 9 H 0.000000 10 H -0.000009 11 S -0.023218 12 O 0.000533 13 O 0.002599 14 C -0.000047 15 H 0.000004 16 H 0.000103 17 C 0.344458 18 H -0.027015 19 H 0.537380 Mulliken charges: 1 1 C 0.137475 2 C 0.107869 3 H 0.129209 4 C -0.177041 5 C -0.176699 6 C -0.127558 7 C -0.126124 8 H 0.129290 9 H 0.135468 10 H 0.134802 11 S 0.934954 12 O -0.588275 13 O -0.560286 14 C -0.129661 15 H 0.174201 16 H 0.190214 17 C -0.574448 18 H 0.195938 19 H 0.190673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137475 2 C 0.107869 4 C -0.047832 5 C -0.047409 6 C 0.007910 7 C 0.008677 11 S 0.934954 12 O -0.588275 13 O -0.560286 14 C 0.234754 17 C -0.187836 APT charges: 1 1 C -0.001111 2 C -0.033490 3 H 0.017736 4 C -0.022471 5 C -0.022537 6 C -0.010138 7 C -0.027732 8 H 0.016990 9 H 0.017138 10 H 0.015632 11 S 1.114234 12 O -0.635537 13 O -0.761085 14 C 0.452526 15 H -0.021302 16 H -0.031865 17 C -0.029645 18 H -0.032774 19 H -0.004569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001111 2 C -0.033490 4 C -0.004735 5 C -0.005547 6 C 0.007000 7 C -0.012100 11 S 1.114234 12 O -0.635537 13 O -0.761085 14 C 0.399359 17 C -0.066988 Electronic spatial extent (au): = 1843.3492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4904 Y= -0.6179 Z= -1.7940 Tot= 3.1309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1736 YY= -60.9765 ZZ= -76.3049 XY= 2.3087 XZ= 4.6628 YZ= 2.5941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0219 YY= 8.1752 ZZ= -7.1532 XY= 2.3087 XZ= 4.6628 YZ= 2.5941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8348 YYY= 2.7001 ZZZ= -5.7147 XYY= -2.4211 XXY= -4.1953 XXZ= -1.7422 XZZ= -3.0905 YZZ= 0.7832 YYZ= 0.9448 XYZ= -3.2108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1566.9938 YYYY= -519.9112 ZZZZ= -203.3255 XXXY= 0.8691 XXXZ= 28.9094 YYYX= 2.0590 YYYZ= -4.8014 ZZZX= 7.0949 ZZZY= 1.4911 XXYY= -349.8977 XXZZ= -345.8879 YYZZ= -128.4686 XXYZ= 8.2812 YYXZ= -2.6515 ZZXY= 1.0373 N-N= 7.060392895882D+02 E-N=-3.428848618546D+03 KE= 8.525897619777D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.025036 120.980440 2 O -19.182363 29.027483 3 O -19.130597 29.029781 4 O -10.251030 15.886805 5 O -10.224251 15.883305 6 O -10.214818 15.881430 7 O -10.208686 15.881303 8 O -10.200017 15.878815 9 O -10.199398 15.875976 10 O -10.198711 15.881418 11 O -10.197943 15.885644 12 O -8.067004 18.514452 13 O -6.032578 17.506207 14 O -6.029730 17.510356 15 O -6.023968 17.525591 16 O -1.073096 2.512355 17 O -1.001032 2.789439 18 O -0.869779 1.510578 19 O -0.798808 1.637818 20 O -0.778597 1.645398 21 O -0.741438 1.819945 22 O -0.680021 1.640102 23 O -0.644321 2.052521 24 O -0.613884 1.409207 25 O -0.563031 1.839401 26 O -0.526212 1.294376 27 O -0.501024 1.523823 28 O -0.487239 1.388358 29 O -0.474128 1.482914 30 O -0.464064 1.229523 31 O -0.444754 1.570414 32 O -0.433619 1.716086 33 O -0.426221 1.405916 34 O -0.419329 1.501622 35 O -0.390630 1.696724 36 O -0.379523 1.749902 37 O -0.362743 1.266445 38 O -0.354993 1.532890 39 O -0.348633 1.862990 40 O -0.300757 2.172061 41 O -0.295499 2.209083 42 O -0.257497 1.321319 43 O -0.251006 1.337661 44 O -0.243552 2.027001 45 V -0.016031 1.588068 46 V -0.013049 1.346168 47 V 0.005067 2.358570 48 V 0.047995 1.912876 49 V 0.087039 1.965988 50 V 0.093817 1.654518 51 V 0.106814 1.092698 52 V 0.117007 1.237899 53 V 0.120725 1.264587 54 V 0.144388 1.573885 55 V 0.147999 1.215837 56 V 0.160739 1.076798 57 V 0.172911 1.505096 58 V 0.192312 1.401667 59 V 0.204988 1.636484 60 V 0.237096 1.980742 61 V 0.247003 1.965573 62 V 0.297402 1.597922 63 V 0.304752 1.921085 64 V 0.312745 1.644990 65 V 0.320167 1.738622 66 V 0.351862 1.940563 67 V 0.372784 2.253083 68 V 0.415196 2.773779 69 V 0.450589 2.110731 70 V 0.473313 1.968066 71 V 0.488295 2.242683 72 V 0.510058 2.026430 73 V 0.512297 2.250689 74 V 0.525666 2.010258 75 V 0.546290 2.075757 76 V 0.554132 2.033598 77 V 0.566994 1.905597 78 V 0.589379 2.430386 79 V 0.594048 2.257164 80 V 0.604126 1.990396 81 V 0.608044 2.191146 82 V 0.615116 2.241616 83 V 0.641731 2.212099 84 V 0.650032 2.564996 85 V 0.675392 2.373531 86 V 0.688291 2.549693 87 V 0.705527 2.332499 88 V 0.712955 2.356079 89 V 0.759561 2.375766 90 V 0.783025 2.309207 91 V 0.811057 2.540879 92 V 0.815777 2.776889 93 V 0.827188 2.744745 94 V 0.832919 2.652956 95 V 0.843968 2.641485 96 V 0.849301 2.507155 97 V 0.868557 2.600795 98 V 0.870205 2.589172 99 V 0.898721 2.561327 100 V 0.908388 2.617995 101 V 0.919052 2.550828 102 V 0.936067 2.515264 103 V 0.946553 2.650625 104 V 0.956039 2.637694 105 V 0.985369 2.531846 106 V 1.039912 2.657304 107 V 1.052466 3.045577 108 V 1.069829 2.788839 109 V 1.077969 2.929472 110 V 1.087539 2.561339 111 V 1.127825 2.688326 112 V 1.144562 3.720906 113 V 1.153751 2.732804 114 V 1.176339 2.561210 115 V 1.194839 2.599174 116 V 1.222459 2.673960 117 V 1.240312 3.142511 118 V 1.244561 2.427289 119 V 1.328190 2.714806 120 V 1.372626 2.529981 121 V 1.429726 2.601934 122 V 1.438469 2.597561 123 V 1.448783 2.645530 124 V 1.472503 2.676828 125 V 1.479018 2.757949 126 V 1.497479 2.724013 127 V 1.567722 2.923563 128 V 1.593817 2.901887 129 V 1.666312 2.924640 130 V 1.694061 2.874707 131 V 1.752841 2.937423 132 V 1.771995 3.099718 133 V 1.783849 3.162212 134 V 1.814587 2.975149 135 V 1.850875 3.083298 136 V 1.855304 3.134135 137 V 1.871095 3.059165 138 V 1.889081 3.291066 139 V 1.912820 3.169258 140 V 1.915747 3.351891 141 V 1.920645 3.201215 142 V 1.937562 3.212202 143 V 1.990762 3.512461 144 V 2.022621 3.486274 145 V 2.056019 3.444049 146 V 2.060574 3.432729 147 V 2.074049 3.572119 148 V 2.131210 3.683379 149 V 2.155604 3.523982 150 V 2.162224 3.545750 151 V 2.175715 3.518924 152 V 2.223232 3.612598 153 V 2.235806 3.615829 154 V 2.256934 3.670859 155 V 2.268514 3.660672 156 V 2.277237 3.677514 157 V 2.310763 3.755235 158 V 2.341768 3.821990 159 V 2.364172 3.736997 160 V 2.412608 4.097035 161 V 2.449808 3.917647 162 V 2.527265 4.084571 163 V 2.603268 4.163180 164 V 2.633781 4.287824 165 V 2.651331 3.960550 166 V 2.728469 4.467333 167 V 2.729327 4.421176 168 V 2.769362 4.612798 169 V 2.778336 4.972079 170 V 2.799147 4.582188 171 V 2.885288 4.634183 172 V 2.938911 4.602528 173 V 3.098857 4.991384 174 V 3.400357 5.286781 175 V 3.758842 10.288679 176 V 3.949338 12.205958 177 V 4.033897 11.083082 178 V 4.082494 10.243613 179 V 4.110731 10.211415 180 V 4.124427 10.367599 181 V 4.247420 10.313711 182 V 4.276319 10.343666 183 V 4.385429 10.256513 184 V 4.412528 10.203151 185 V 4.716583 10.434574 Total kinetic energy from orbitals= 8.525897619777D+02 Exact polarizability: 125.515 0.420 107.811 4.186 3.392 60.007 Approx polarizability: 183.343 -1.335 184.641 7.943 4.129 109.525 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 --- -0.0014 -0.0012 -0.0008 1.7301 4.6929 8.5784 Low frequencies --- 55.6577 126.9702 194.8543 Diagonal vibrational polarizability: 25.8060926 11.6726053 16.0012514 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 -- 55.6512 126.9702 194.8540 Red. masses -- 4.9118 4.6838 3.8273 Frc consts -- 0.0090 0.0445 0.0856 IR Inten -- 2.2204 2.1448 8.0677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.12 0.00 0.03 0.04 -0.05 -0.03 0.08 2 6 -0.03 0.01 -0.10 0.04 0.04 -0.09 -0.06 -0.02 0.08 3 1 -0.07 -0.01 0.00 -0.10 -0.02 0.40 -0.05 -0.02 0.15 4 6 -0.06 -0.01 0.00 -0.05 -0.01 0.23 -0.05 -0.02 0.10 5 6 -0.06 -0.01 0.05 0.08 0.03 -0.24 -0.06 0.00 -0.05 6 6 -0.08 -0.03 0.16 0.05 0.00 -0.13 -0.04 0.01 -0.10 7 6 -0.08 -0.02 0.14 -0.03 -0.03 0.17 -0.05 0.01 0.02 8 1 -0.05 -0.01 0.08 0.13 0.04 -0.41 -0.06 0.01 -0.10 9 1 -0.10 -0.04 0.28 0.07 -0.01 -0.25 -0.02 0.03 -0.22 10 1 -0.10 -0.04 0.24 -0.06 -0.05 0.32 -0.04 0.02 0.02 11 16 0.04 -0.01 0.08 -0.01 0.00 -0.03 0.03 0.01 -0.05 12 8 0.31 -0.03 0.07 -0.05 -0.24 -0.01 0.25 0.12 -0.07 13 8 -0.09 0.00 0.00 -0.04 0.10 0.14 0.04 -0.01 -0.09 14 6 -0.01 0.04 -0.19 0.04 0.04 0.04 -0.10 -0.07 0.22 15 1 -0.01 -0.08 -0.37 -0.02 0.08 0.08 -0.11 0.14 0.54 16 1 0.09 0.24 -0.23 0.15 -0.01 0.09 -0.24 -0.43 0.30 17 6 -0.03 0.04 -0.20 0.01 0.07 -0.09 -0.02 -0.02 -0.06 18 1 -0.10 0.25 -0.22 0.07 0.22 -0.12 0.06 0.05 -0.08 19 1 0.01 -0.04 -0.38 -0.02 0.01 -0.23 -0.06 -0.05 -0.12 4 5 6 A A A Frequencies -- 243.4985 287.5519 306.5322 Red. masses -- 3.3337 2.5084 5.1487 Frc consts -- 0.1165 0.1222 0.2850 IR Inten -- 5.6246 0.4560 2.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.20 0.04 -0.01 0.02 -0.06 0.24 -0.02 2 6 -0.04 0.01 0.19 0.03 -0.01 0.05 0.05 0.23 0.00 3 1 -0.09 0.00 0.12 0.03 -0.01 0.06 -0.36 0.10 -0.08 4 6 -0.06 0.00 0.12 0.03 -0.01 0.05 -0.19 0.09 -0.05 5 6 -0.02 -0.01 0.14 0.03 0.00 0.03 0.15 0.07 0.00 6 6 0.01 -0.01 -0.13 0.05 0.00 -0.05 0.04 -0.12 0.02 7 6 -0.01 -0.01 -0.15 0.04 0.00 -0.01 -0.12 -0.11 0.00 8 1 0.01 -0.01 0.15 0.03 0.00 0.04 0.32 0.05 0.02 9 1 0.05 -0.01 -0.32 0.06 0.01 -0.13 0.10 -0.26 0.06 10 1 0.02 -0.01 -0.36 0.05 0.00 -0.05 -0.21 -0.23 0.02 11 16 0.01 0.00 -0.03 -0.03 -0.05 0.06 0.02 -0.10 0.03 12 8 0.07 -0.11 -0.03 -0.12 0.14 0.04 -0.01 -0.06 0.04 13 8 0.00 0.01 -0.03 0.00 -0.08 -0.02 0.13 -0.16 -0.14 14 6 0.02 0.08 -0.13 -0.02 -0.05 -0.01 -0.07 0.08 0.02 15 1 0.14 -0.14 -0.42 -0.03 -0.06 -0.02 -0.23 0.19 0.14 16 1 -0.02 0.45 -0.25 -0.04 -0.03 -0.02 -0.23 -0.10 0.04 17 6 0.00 0.02 0.01 0.03 0.10 -0.18 0.01 0.08 0.06 18 1 0.14 0.10 -0.02 -0.03 0.60 -0.24 -0.01 0.02 0.07 19 1 -0.06 -0.01 -0.07 0.07 -0.13 -0.64 0.21 0.09 0.10 7 8 9 A A A Frequencies -- 382.1997 432.7035 440.2168 Red. masses -- 8.3180 7.0843 2.8707 Frc consts -- 0.7159 0.7815 0.3278 IR Inten -- 10.9571 9.7801 3.1852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.02 0.08 0.03 0.10 0.01 0.02 -0.19 2 6 0.03 -0.11 0.01 0.10 0.03 -0.09 0.04 0.02 -0.17 3 1 0.16 0.01 -0.01 0.11 0.02 0.07 -0.10 -0.03 0.55 4 6 0.00 0.02 -0.01 0.13 0.02 0.06 -0.05 0.00 0.20 5 6 -0.06 0.04 -0.02 0.16 -0.03 0.05 -0.03 -0.01 0.20 6 6 -0.02 0.16 0.01 0.19 -0.04 0.10 0.02 0.02 -0.09 7 6 -0.04 0.16 0.02 0.20 -0.03 -0.06 0.00 0.02 -0.08 8 1 -0.22 0.06 -0.08 0.21 -0.04 0.11 -0.10 -0.04 0.55 9 1 -0.03 0.17 -0.01 0.17 -0.03 0.19 0.02 0.01 -0.12 10 1 -0.02 0.19 0.02 0.19 -0.07 -0.18 -0.01 0.01 -0.09 11 16 -0.09 0.14 0.09 -0.24 0.06 0.00 0.01 0.00 0.01 12 8 -0.01 -0.26 0.14 0.16 -0.11 0.00 -0.02 0.00 0.01 13 8 0.37 -0.10 -0.23 -0.22 0.02 -0.17 0.02 0.01 0.01 14 6 0.17 -0.08 -0.01 -0.12 -0.12 -0.05 0.02 -0.01 0.00 15 1 0.26 0.00 0.15 -0.22 0.07 0.21 -0.08 0.10 0.13 16 1 0.01 -0.21 0.00 -0.18 -0.43 0.03 0.09 -0.19 0.07 17 6 -0.20 -0.01 -0.06 -0.05 0.13 0.06 0.00 -0.04 -0.02 18 1 -0.25 0.19 -0.08 0.08 0.06 0.06 -0.12 -0.22 0.02 19 1 -0.24 -0.09 -0.22 -0.11 0.15 0.11 0.07 0.04 0.16 10 11 12 A A A Frequencies -- 484.3582 506.5661 599.8489 Red. masses -- 5.8907 4.2725 5.8344 Frc consts -- 0.8142 0.6460 1.2369 IR Inten -- 7.8376 2.0569 7.1294 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.12 -0.08 -0.02 0.20 -0.14 -0.02 0.01 2 6 -0.08 0.00 -0.14 0.09 0.01 -0.20 -0.14 0.04 -0.05 3 1 -0.04 -0.12 0.04 -0.05 0.00 0.06 0.06 0.19 0.08 4 6 0.04 -0.12 0.04 -0.09 0.00 0.07 0.04 0.20 0.08 5 6 -0.14 -0.03 -0.04 0.02 0.06 -0.07 0.00 -0.22 -0.08 6 6 -0.18 -0.08 0.07 -0.05 0.03 0.21 0.14 -0.04 0.10 7 6 0.03 -0.08 -0.11 -0.06 0.07 -0.22 0.19 0.00 -0.05 8 1 -0.09 -0.04 0.00 -0.04 0.07 -0.06 0.04 -0.21 -0.11 9 1 -0.23 -0.03 0.19 -0.06 -0.05 0.47 0.03 0.14 0.19 10 1 0.12 0.04 -0.22 -0.03 0.08 -0.49 0.11 -0.14 -0.18 11 16 0.18 0.06 0.05 -0.01 -0.05 -0.03 -0.01 -0.05 0.04 12 8 -0.12 -0.11 0.10 0.03 0.06 -0.06 -0.04 0.02 0.04 13 8 -0.04 0.12 -0.20 0.05 -0.04 0.13 0.07 0.12 -0.07 14 6 -0.12 0.02 -0.03 0.12 -0.05 -0.01 -0.07 0.27 0.04 15 1 -0.07 0.24 0.32 -0.03 0.02 0.05 -0.05 0.32 0.10 16 1 -0.18 -0.34 0.07 0.28 -0.17 0.07 -0.11 0.19 0.06 17 6 0.14 0.13 0.07 -0.04 -0.01 0.02 -0.04 -0.28 -0.11 18 1 0.13 0.35 0.04 0.11 0.22 -0.03 -0.07 -0.12 -0.13 19 1 0.01 0.05 -0.13 -0.07 -0.11 -0.21 -0.01 -0.33 -0.20 13 14 15 A A A Frequencies -- 650.3819 663.7031 699.7459 Red. masses -- 8.6751 6.4376 4.5225 Frc consts -- 2.1620 1.6708 1.3047 IR Inten -- 66.3809 34.0028 13.4465 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.18 -0.04 0.01 0.00 -0.03 -0.03 2 6 -0.12 0.07 -0.03 0.02 -0.11 0.01 0.08 0.01 0.12 3 1 -0.06 0.08 0.15 0.05 0.17 -0.07 -0.01 -0.05 -0.10 4 6 0.06 0.07 0.07 -0.09 0.17 -0.02 -0.09 -0.06 0.06 5 6 -0.07 -0.10 -0.08 0.10 -0.13 0.04 0.13 0.16 -0.01 6 6 -0.04 -0.09 0.04 0.26 0.07 0.02 0.05 0.02 0.10 7 6 0.17 -0.08 -0.05 -0.04 0.10 0.04 -0.14 0.04 -0.07 8 1 0.04 -0.11 -0.01 -0.04 -0.11 -0.02 0.18 0.18 -0.30 9 1 -0.15 0.07 0.16 0.27 0.08 -0.06 0.19 -0.18 -0.10 10 1 0.16 -0.08 -0.04 -0.19 -0.13 -0.03 -0.11 0.03 -0.33 11 16 0.04 0.27 -0.06 0.23 0.02 -0.03 0.03 0.11 0.03 12 8 0.00 -0.05 -0.03 -0.08 -0.02 0.00 -0.06 -0.02 0.07 13 8 0.05 -0.44 0.22 -0.17 -0.04 -0.02 -0.13 0.01 -0.05 14 6 -0.17 0.01 0.03 -0.04 -0.15 -0.04 -0.04 -0.07 -0.02 15 1 -0.48 -0.12 -0.25 -0.06 -0.09 0.05 -0.04 -0.03 0.04 16 1 -0.22 0.17 -0.04 -0.08 -0.28 -0.02 -0.15 -0.14 -0.03 17 6 0.04 0.00 -0.05 -0.24 0.11 0.05 0.14 -0.27 -0.17 18 1 0.11 -0.01 -0.06 -0.35 0.15 0.06 0.16 -0.43 -0.15 19 1 0.01 0.03 -0.01 -0.41 0.10 0.01 0.19 -0.17 0.04 16 17 18 A A A Frequencies -- 722.1559 757.8459 767.8212 Red. masses -- 3.5395 2.0036 1.7848 Frc consts -- 1.0876 0.6780 0.6200 IR Inten -- 3.4676 14.7521 23.3956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.22 -0.01 0.08 -0.04 0.02 -0.04 -0.03 2 6 0.02 0.04 -0.21 -0.04 -0.04 0.00 0.02 0.05 -0.04 3 1 0.04 0.07 -0.48 -0.06 0.16 -0.31 0.15 -0.08 -0.33 4 6 0.00 0.04 -0.14 -0.04 0.13 0.05 0.04 -0.11 0.04 5 6 -0.02 -0.01 0.15 -0.06 -0.11 0.01 0.01 0.07 0.06 6 6 0.02 0.00 -0.15 -0.04 -0.03 0.05 -0.02 0.00 0.05 7 6 -0.05 -0.01 0.16 0.01 -0.01 0.04 0.03 -0.02 0.07 8 1 -0.02 -0.03 0.30 -0.03 -0.07 -0.39 0.12 0.10 -0.29 9 1 0.05 0.00 -0.29 -0.01 0.11 -0.45 0.08 0.01 -0.50 10 1 -0.05 -0.04 0.09 0.04 -0.05 -0.48 0.19 0.11 -0.49 11 16 -0.01 0.05 0.00 -0.02 0.00 0.01 0.02 -0.02 -0.01 12 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 13 8 -0.01 -0.02 0.03 0.01 0.02 0.01 0.02 -0.02 0.02 14 6 0.02 0.01 -0.06 0.07 -0.11 -0.02 -0.04 0.09 0.00 15 1 -0.17 0.17 0.13 0.13 -0.08 0.04 -0.15 0.14 0.03 16 1 0.10 -0.26 0.05 0.13 -0.15 0.00 -0.03 0.02 0.02 17 6 0.08 -0.14 0.00 0.10 0.07 -0.02 -0.13 0.01 0.00 18 1 0.27 0.13 -0.06 0.11 -0.13 0.01 -0.23 -0.02 0.02 19 1 0.05 -0.24 -0.21 0.21 0.14 0.15 -0.20 0.03 0.03 19 20 21 A A A Frequencies -- 872.8866 876.2280 912.6800 Red. masses -- 2.8867 1.5164 1.8874 Frc consts -- 1.2959 0.6859 0.9263 IR Inten -- 7.4888 0.9435 1.4727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.07 -0.01 0.02 0.01 -0.01 -0.02 0.10 2 6 0.01 0.06 0.04 0.01 0.03 0.01 -0.01 -0.01 -0.04 3 1 -0.04 0.12 -0.35 -0.14 0.01 0.54 0.05 -0.08 0.07 4 6 0.04 0.09 0.06 0.03 0.05 -0.08 0.01 -0.07 -0.03 5 6 -0.01 0.13 -0.04 -0.02 0.05 0.09 -0.01 -0.06 0.06 6 6 -0.12 -0.06 -0.09 -0.06 -0.03 0.04 0.05 0.04 0.00 7 6 0.15 -0.10 0.02 0.06 -0.04 -0.05 -0.02 0.04 -0.05 8 1 0.09 0.09 0.33 0.15 0.10 -0.55 -0.01 -0.02 -0.36 9 1 -0.22 -0.03 0.34 -0.02 0.01 -0.31 0.04 0.04 0.04 10 1 0.19 -0.03 0.05 0.01 -0.05 0.36 -0.08 0.02 0.35 11 16 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 12 8 -0.03 0.01 0.03 0.00 0.00 -0.01 -0.01 0.02 0.03 13 8 -0.01 0.03 0.00 -0.01 0.01 0.01 0.04 -0.02 0.02 14 6 0.06 -0.12 -0.04 0.03 -0.04 -0.03 -0.03 0.05 -0.02 15 1 0.09 -0.07 0.04 0.00 0.03 0.07 -0.11 0.12 0.05 16 1 0.09 -0.17 -0.02 0.06 -0.15 0.01 0.00 -0.05 0.02 17 6 -0.13 -0.03 -0.14 -0.04 -0.06 0.02 0.01 0.10 -0.16 18 1 -0.14 -0.40 -0.09 -0.06 0.11 0.00 0.18 -0.51 -0.09 19 1 -0.22 0.15 0.22 -0.05 -0.13 -0.12 -0.10 0.38 0.40 22 23 24 A A A Frequencies -- 949.7712 987.7923 1010.4158 Red. masses -- 1.3961 1.2689 5.3293 Frc consts -- 0.7420 0.7295 3.2057 IR Inten -- 0.8207 0.1415 77.3338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.02 0.02 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.07 0.02 -0.09 3 1 -0.10 -0.04 0.59 -0.06 -0.03 0.36 -0.08 -0.01 -0.10 4 6 0.02 0.01 -0.11 0.01 0.00 -0.05 -0.02 -0.02 0.00 5 6 0.01 0.01 -0.08 -0.01 -0.01 0.05 0.01 0.08 0.04 6 6 -0.01 0.00 0.07 0.02 0.01 -0.09 0.12 0.03 0.02 7 6 0.00 -0.01 0.06 -0.02 -0.01 0.09 0.01 -0.04 -0.01 8 1 -0.08 -0.03 0.49 0.06 0.03 -0.35 -0.02 0.10 -0.12 9 1 0.07 0.03 -0.42 -0.09 -0.04 0.59 0.17 -0.06 0.01 10 1 0.06 0.02 -0.33 0.10 0.04 -0.58 -0.09 -0.19 0.04 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 13 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.24 0.19 0.09 14 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.36 -0.27 -0.05 15 1 0.03 -0.06 -0.05 -0.01 0.01 0.01 -0.05 -0.50 -0.33 16 1 -0.02 0.07 -0.01 0.00 -0.02 0.00 -0.15 0.32 -0.16 17 6 -0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.03 0.02 18 1 0.09 -0.15 -0.04 0.01 -0.01 0.00 -0.01 0.06 0.01 19 1 -0.07 0.09 0.10 0.00 0.00 0.00 -0.06 -0.06 -0.05 25 26 27 A A A Frequencies -- 1029.3275 1075.5586 1136.4105 Red. masses -- 2.2421 2.3617 2.0805 Frc consts -- 1.3996 1.6097 1.5830 IR Inten -- 25.8055 1.5590 8.0730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.05 -0.02 0.01 -0.02 -0.12 -0.03 2 6 0.04 -0.01 -0.15 0.03 0.02 0.00 0.01 -0.11 0.00 3 1 -0.01 0.04 -0.05 0.52 0.08 0.10 0.30 0.13 0.05 4 6 0.00 0.04 0.01 0.09 0.10 0.02 0.04 0.15 0.02 5 6 0.00 0.03 0.06 0.08 -0.10 0.01 -0.04 0.15 0.01 6 6 -0.02 -0.01 -0.01 -0.14 -0.13 -0.03 0.01 -0.06 -0.01 7 6 0.02 -0.02 0.00 -0.13 0.15 -0.01 -0.01 -0.06 -0.01 8 1 0.05 0.05 -0.22 0.52 -0.14 0.06 -0.34 0.18 -0.04 9 1 -0.01 -0.04 0.00 -0.03 -0.38 -0.04 0.21 -0.46 0.01 10 1 0.00 -0.03 0.03 -0.03 0.33 0.02 -0.28 -0.46 -0.08 11 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 12 8 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 13 8 -0.06 -0.03 -0.10 0.03 0.02 0.01 0.01 -0.01 0.01 14 6 0.03 -0.01 0.24 -0.06 -0.03 -0.01 -0.02 0.07 -0.02 15 1 0.28 -0.46 -0.36 -0.06 -0.05 -0.04 -0.08 0.13 0.05 16 1 -0.03 0.63 0.01 -0.05 0.04 -0.03 -0.01 -0.03 0.02 17 6 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.05 0.05 0.01 18 1 0.08 -0.04 -0.02 -0.03 -0.01 -0.01 0.15 0.00 0.00 19 1 -0.06 0.03 0.03 -0.15 0.01 0.01 -0.15 0.09 0.05 28 29 30 A A A Frequencies -- 1146.9787 1191.4431 1197.3726 Red. masses -- 4.4990 1.3933 1.1039 Frc consts -- 3.4872 1.1654 0.9325 IR Inten -- 99.8969 25.2909 0.2696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 -0.08 -0.01 0.04 -0.01 -0.01 0.00 2 6 0.01 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 0.01 0.00 3 1 0.05 -0.02 0.06 0.22 -0.03 0.06 0.36 -0.04 0.06 4 6 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.03 -0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.05 0.00 7 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.04 -0.04 -0.01 8 1 0.02 0.00 0.01 -0.05 0.03 0.00 0.34 -0.02 0.06 9 1 0.00 -0.02 -0.01 0.07 -0.15 0.00 -0.26 0.53 0.00 10 1 0.04 0.05 0.03 0.07 0.07 0.02 -0.35 -0.50 -0.10 11 16 0.02 0.03 0.19 0.00 0.00 -0.06 0.00 0.00 0.00 12 8 -0.02 -0.05 -0.38 0.01 0.01 0.09 0.00 0.00 0.00 13 8 -0.02 -0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 14 6 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.03 0.03 -0.05 -0.01 -0.03 0.00 0.00 0.00 16 1 0.02 0.10 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 17 6 0.02 0.02 -0.05 0.00 0.03 -0.01 0.00 0.00 0.00 18 1 -0.61 -0.14 0.05 -0.54 -0.04 0.07 -0.04 -0.01 0.01 19 1 0.59 0.06 0.11 0.76 -0.01 0.01 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1211.5143 1229.4779 1271.1725 Red. masses -- 2.2491 2.0523 1.5395 Frc consts -- 1.9450 1.8278 1.4657 IR Inten -- 9.2959 1.5280 3.4320 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.07 0.12 -0.04 0.05 0.02 0.09 -0.01 2 6 -0.09 0.11 -0.01 0.21 -0.07 0.02 0.10 0.01 0.02 3 1 0.11 -0.01 0.04 -0.45 0.12 -0.05 0.32 -0.04 0.04 4 6 0.07 -0.02 0.01 -0.05 0.08 -0.01 0.03 -0.02 0.01 5 6 -0.09 -0.04 -0.02 0.00 -0.05 -0.01 -0.01 -0.05 -0.01 6 6 0.08 0.00 0.01 -0.06 -0.01 -0.01 -0.02 -0.01 0.00 7 6 -0.09 0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.02 0.00 8 1 -0.36 -0.01 -0.05 -0.26 -0.04 -0.05 -0.54 -0.01 -0.09 9 1 0.22 -0.29 0.01 -0.23 0.32 -0.01 -0.04 0.01 -0.01 10 1 -0.31 -0.30 -0.07 -0.08 -0.09 -0.01 -0.04 -0.05 -0.01 11 16 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 12 8 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 13 8 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 0.02 -0.01 14 6 0.06 -0.03 0.01 -0.07 0.04 0.00 -0.01 -0.01 0.01 15 1 0.21 -0.05 0.03 -0.37 0.03 -0.11 -0.24 -0.02 -0.08 16 1 0.10 -0.03 0.02 -0.08 0.07 -0.01 -0.01 0.03 0.00 17 6 -0.03 -0.06 -0.04 0.02 -0.02 -0.02 -0.14 -0.02 0.01 18 1 -0.57 -0.02 0.02 -0.52 0.00 0.04 0.53 -0.10 -0.07 19 1 -0.19 -0.02 0.01 -0.10 0.02 0.04 0.40 -0.11 -0.11 34 35 36 A A A Frequencies -- 1287.3584 1324.3725 1353.6566 Red. masses -- 1.1439 1.7424 3.3550 Frc consts -- 1.1169 1.8006 3.6221 IR Inten -- 2.5293 1.7565 0.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.10 0.02 0.02 -0.11 0.21 0.00 2 6 0.04 -0.03 -0.04 -0.08 -0.13 -0.01 -0.02 -0.15 -0.02 3 1 -0.09 0.02 -0.02 -0.59 0.09 -0.10 0.15 0.00 0.03 4 6 0.00 0.01 0.00 0.08 0.03 0.02 0.14 -0.01 0.02 5 6 0.01 0.00 0.01 0.04 0.01 0.01 0.20 -0.03 0.03 6 6 -0.01 0.00 0.00 -0.02 0.07 0.00 -0.09 0.12 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.10 -0.16 -0.03 8 1 -0.02 0.00 -0.01 0.39 -0.01 0.07 -0.47 0.02 -0.07 9 1 -0.02 0.03 -0.01 0.10 -0.18 0.00 -0.04 0.01 0.00 10 1 -0.02 -0.02 0.00 -0.11 -0.10 -0.03 0.20 0.28 0.05 11 16 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.05 0.00 -0.01 -0.01 0.00 -0.02 0.00 14 6 -0.02 0.03 -0.03 -0.04 0.04 0.00 -0.07 0.04 -0.01 15 1 0.66 0.06 0.22 0.00 0.04 0.01 0.17 0.04 0.06 16 1 -0.66 -0.04 -0.18 0.37 -0.01 0.13 0.16 -0.01 0.07 17 6 -0.04 0.00 0.00 -0.11 0.01 0.00 0.09 -0.04 0.00 18 1 0.07 -0.03 -0.01 0.20 -0.11 -0.03 -0.25 0.18 0.01 19 1 0.12 -0.02 -0.02 0.36 -0.07 -0.08 -0.50 0.04 0.08 37 38 39 A A A Frequencies -- 1405.7597 1473.7979 1497.5583 Red. masses -- 1.3912 1.1270 2.1962 Frc consts -- 1.6198 1.4422 2.9020 IR Inten -- 14.8325 0.9200 9.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 -0.02 0.00 -0.12 0.05 -0.02 2 6 -0.05 -0.02 -0.02 -0.02 0.01 0.00 0.13 0.04 0.02 3 1 -0.18 0.01 -0.03 0.01 0.02 0.00 -0.14 -0.09 -0.04 4 6 0.07 -0.01 0.01 0.00 0.02 0.00 0.03 -0.09 0.00 5 6 0.02 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.09 -0.01 6 6 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.11 0.10 -0.01 7 6 -0.02 -0.02 0.00 -0.03 -0.02 -0.01 0.12 0.09 0.03 8 1 0.10 -0.02 0.01 -0.08 0.02 -0.01 0.10 -0.11 0.01 9 1 0.09 -0.17 0.00 -0.04 0.10 0.00 0.20 -0.54 -0.01 10 1 -0.06 -0.09 -0.02 0.06 0.10 0.02 -0.28 -0.51 -0.09 11 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.13 -0.03 0.02 0.01 -0.01 0.00 -0.05 0.00 -0.01 15 1 -0.59 0.01 -0.14 -0.02 0.00 0.01 0.17 -0.05 -0.01 16 1 -0.67 0.03 -0.21 -0.02 0.01 -0.01 0.12 -0.05 0.05 17 6 0.01 0.00 0.00 0.03 0.07 0.04 0.05 0.01 0.02 18 1 -0.02 0.02 0.00 -0.09 -0.68 0.13 -0.04 -0.19 0.05 19 1 -0.04 0.01 0.01 -0.13 -0.27 -0.62 -0.15 -0.09 -0.20 40 41 42 A A A Frequencies -- 1506.2312 1544.6766 1640.9181 Red. masses -- 1.1014 2.3338 6.2005 Frc consts -- 1.4723 3.2809 9.8368 IR Inten -- 2.3316 16.8382 2.3313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.09 0.13 0.03 0.03 -0.30 -0.02 2 6 0.00 0.02 0.00 0.07 -0.14 0.00 0.08 0.30 0.04 3 1 -0.06 0.00 -0.01 0.54 -0.04 0.09 0.04 0.16 0.02 4 6 0.02 0.00 0.00 -0.16 0.02 -0.02 0.02 0.15 0.01 5 6 0.02 -0.01 0.00 -0.15 0.00 -0.02 -0.01 -0.15 -0.02 6 6 -0.01 0.00 0.00 0.03 0.10 0.01 -0.07 0.33 0.02 7 6 0.00 0.01 0.00 0.03 -0.10 0.00 -0.11 -0.32 -0.04 8 1 -0.06 0.00 -0.01 0.54 -0.06 0.08 0.03 -0.17 -0.01 9 1 -0.01 -0.01 0.00 0.21 -0.21 0.02 0.27 -0.33 0.02 10 1 -0.03 -0.03 -0.01 0.22 0.14 0.05 0.30 0.28 0.07 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.08 -0.02 0.00 0.01 0.00 -0.02 -0.03 0.00 15 1 -0.08 0.37 0.58 -0.13 0.12 0.11 0.17 -0.10 -0.05 16 1 0.13 0.67 -0.20 -0.06 0.16 -0.06 0.10 -0.08 0.04 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.03 0.00 18 1 0.00 0.02 0.00 -0.06 -0.08 0.01 0.06 0.07 -0.02 19 1 0.02 0.01 0.01 -0.12 -0.06 -0.09 0.18 0.06 0.10 43 44 45 A A A Frequencies -- 1664.5185 3050.6580 3053.1764 Red. masses -- 5.7164 1.0643 1.0614 Frc consts -- 9.3315 5.8360 5.8293 IR Inten -- 0.1644 13.9756 16.9888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.22 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.42 0.06 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.33 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.34 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.20 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.20 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.46 -0.01 0.07 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.03 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.28 0.02 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 -0.03 0.00 0.00 -0.02 0.04 0.05 0.00 0.01 0.01 15 1 0.06 0.01 0.04 -0.07 -0.28 0.21 -0.01 -0.06 0.04 16 1 0.03 0.03 0.00 0.23 -0.25 -0.85 0.04 -0.05 -0.17 17 6 0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 0.04 0.05 18 1 0.02 0.00 0.00 0.02 0.02 0.17 -0.10 -0.10 -0.85 19 1 -0.07 -0.01 -0.01 0.00 0.08 -0.04 -0.03 -0.41 0.22 46 47 48 A A A Frequencies -- 3112.2350 3112.9913 3172.5220 Red. masses -- 1.1021 1.1004 1.0874 Frc consts -- 6.2893 6.2829 6.4486 IR Inten -- 8.2079 6.8762 11.7248 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 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.22 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.06 0.89 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.15 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.09 0.01 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 0.01 -0.02 -0.02 -0.05 0.07 0.00 0.00 0.00 15 1 -0.04 -0.19 0.13 0.16 0.74 -0.50 0.00 0.02 -0.02 16 1 -0.02 0.03 0.08 0.09 -0.11 -0.30 0.00 0.00 0.00 17 6 0.00 0.06 -0.07 0.00 0.02 -0.02 0.00 0.00 0.00 18 1 0.06 0.07 0.44 0.01 0.02 0.11 0.00 0.00 0.00 19 1 -0.05 -0.76 0.38 -0.01 -0.20 0.10 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3178.9007 3195.5438 3210.5110 Red. masses -- 1.0883 1.0912 1.0972 Frc consts -- 6.4796 6.5654 6.6635 IR Inten -- 3.2292 21.1258 24.1504 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 0.06 0.87 0.07 0.03 0.35 0.03 -0.02 -0.21 -0.02 4 6 0.00 -0.08 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.05 -0.03 -0.01 7 6 -0.02 0.02 0.00 0.04 -0.03 0.01 -0.05 0.04 -0.01 8 1 -0.02 -0.29 -0.03 0.02 0.26 0.03 0.01 0.17 0.02 9 1 -0.02 -0.01 0.00 0.59 0.29 0.12 0.58 0.29 0.12 10 1 0.30 -0.21 0.03 -0.48 0.33 -0.05 0.57 -0.40 0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 834.898742461.353152907.52608 X 0.99998 -0.00089 0.00661 Y 0.00070 0.99960 0.02814 Z -0.00664 -0.02813 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10374 0.03519 0.02979 Rotational constants (GHZ): 2.16163 0.73323 0.62071 Zero-point vibrational energy 384043.3 (Joules/Mol) 91.78854 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.07 182.68 280.35 350.34 413.72 (Kelvin) 441.03 549.90 622.56 633.37 696.88 728.83 863.05 935.75 954.92 1006.78 1039.02 1090.37 1104.72 1255.89 1260.70 1313.14 1366.51 1421.21 1453.76 1480.97 1547.49 1635.04 1650.24 1714.22 1722.75 1743.10 1768.94 1828.93 1852.22 1905.47 1947.61 2022.57 2120.46 2154.65 2167.13 2222.44 2360.91 2394.87 4389.21 4392.83 4477.81 4478.89 4564.55 4573.72 4597.67 4619.20 Zero-point correction= 0.146274 (Hartree/Particle) Thermal correction to Energy= 0.155211 Thermal correction to Enthalpy= 0.156155 Thermal correction to Gibbs Free Energy= 0.111735 Sum of electronic and zero-point Energies= -858.103011 Sum of electronic and thermal Energies= -858.094074 Sum of electronic and thermal Enthalpies= -858.093130 Sum of electronic and thermal Free Energies= -858.137550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.397 35.308 93.490 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.170 Vibrational 95.619 29.347 22.055 Vibration 1 0.596 1.975 4.606 Vibration 2 0.611 1.926 2.991 Vibration 3 0.636 1.847 2.181 Vibration 4 0.659 1.774 1.777 Vibration 5 0.685 1.697 1.488 Vibration 6 0.697 1.661 1.381 Vibration 7 0.752 1.508 1.030 Vibration 8 0.794 1.399 0.850 Vibration 9 0.800 1.382 0.826 Vibration 10 0.840 1.285 0.698 Vibration 11 0.862 1.235 0.642 Vibration 12 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.403077D-51 -51.394612 -118.340466 Total V=0 0.770509D+16 15.886778 36.580658 Vib (Bot) 0.538099D-65 -65.269138 -150.287744 Vib (Bot) 1 0.371247D+01 0.569663 1.311697 Vib (Bot) 2 0.160682D+01 0.205968 0.474258 Vib (Bot) 3 0.102530D+01 0.010849 0.024981 Vib (Bot) 4 0.803974D+00 -0.094758 -0.218189 Vib (Bot) 5 0.665924D+00 -0.176575 -0.406579 Vib (Bot) 6 0.618114D+00 -0.208931 -0.481083 Vib (Bot) 7 0.472337D+00 -0.325748 -0.750062 Vib (Bot) 8 0.401824D+00 -0.395964 -0.911741 Vib (Bot) 9 0.392628D+00 -0.406019 -0.934893 Vib (Bot) 10 0.344002D+00 -0.463439 -1.067107 Vib (Bot) 11 0.322550D+00 -0.491403 -1.131497 Vib (Bot) 12 0.248968D+00 -0.603857 -1.390432 Vib (V=0) 0.102861D+03 2.012252 4.633381 Vib (V=0) 1 0.424599D+01 0.627979 1.445975 Vib (V=0) 2 0.218282D+01 0.339018 0.780617 Vib (V=0) 3 0.164072D+01 0.215033 0.495132 Vib (V=0) 4 0.144677D+01 0.160400 0.369334 Vib (V=0) 5 0.133274D+01 0.124745 0.287237 Vib (V=0) 6 0.129503D+01 0.112278 0.258530 Vib (V=0) 7 0.118782D+01 0.074752 0.172123 Vib (V=0) 8 0.114145D+01 0.057458 0.132302 Vib (V=0) 9 0.113573D+01 0.055276 0.127278 Vib (V=0) 10 0.110691D+01 0.044112 0.101571 Vib (V=0) 11 0.109501D+01 0.039419 0.090765 Vib (V=0) 12 0.105856D+01 0.024714 0.056906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.875008D+06 5.942012 13.681988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004246 0.000020637 -0.000024229 2 6 0.000008388 -0.000068683 0.000053234 3 1 0.000004212 0.000000851 0.000001377 4 6 -0.000050397 -0.000005433 -0.000018058 5 6 -0.000042180 0.000005842 -0.000012057 6 6 0.000018900 0.000038973 -0.000016144 7 6 0.000032996 -0.000027086 0.000024161 8 1 0.000005127 0.000003691 0.000007436 9 1 -0.000001675 -0.000004742 0.000003543 10 1 -0.000001642 0.000003036 -0.000001341 11 16 -0.000025353 0.000067120 0.000005442 12 8 0.000001365 0.000024677 0.000020186 13 8 0.000020873 -0.000088539 -0.000055450 14 6 0.000039840 0.000052946 -0.000005365 15 1 -0.000004241 -0.000010154 0.000000293 16 1 -0.000002054 -0.000010471 0.000006181 17 6 0.000003491 -0.000009465 0.000008034 18 1 0.000001979 -0.000001336 0.000004071 19 1 -0.000005384 0.000008135 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088539 RMS 0.000026735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091282 RMS 0.000013891 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 --- 0.00155 0.00535 0.01525 0.01656 0.01714 Eigenvalues --- 0.01818 0.02024 0.02237 0.02477 0.02657 Eigenvalues --- 0.02800 0.03883 0.05127 0.05760 0.06572 Eigenvalues --- 0.06952 0.07745 0.10166 0.10725 0.11150 Eigenvalues --- 0.11531 0.11975 0.12503 0.12852 0.13721 Eigenvalues --- 0.16095 0.17284 0.18387 0.19063 0.19215 Eigenvalues --- 0.19445 0.21985 0.23275 0.27597 0.28356 Eigenvalues --- 0.29651 0.32319 0.33301 0.33474 0.34232 Eigenvalues --- 0.35178 0.35541 0.35818 0.36042 0.36251 Eigenvalues --- 0.39835 0.41767 0.46698 0.47425 0.51073 Eigenvalues --- 0.53950 Angle between quadratic step and forces= 68.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043438 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65258 -0.00003 0.00000 -0.00013 -0.00013 2.65246 R2 2.64801 0.00002 0.00000 0.00008 0.00008 2.64809 R3 2.85761 0.00001 0.00000 0.00004 0.00004 2.85765 R4 2.64504 0.00002 0.00000 0.00010 0.00010 2.64514 R5 2.86186 0.00003 0.00000 0.00012 0.00012 2.86197 R6 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R7 2.63161 -0.00003 0.00000 -0.00010 -0.00010 2.63151 R8 2.63142 -0.00002 0.00000 -0.00009 -0.00009 2.63133 R9 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R10 2.63815 0.00003 0.00000 0.00010 0.00010 2.63825 R11 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R12 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R13 2.81854 -0.00003 0.00000 -0.00004 -0.00004 2.81850 R14 3.19862 -0.00009 0.00000 -0.00059 -0.00059 3.19803 R15 3.48526 0.00002 0.00000 0.00013 0.00013 3.48540 R16 2.72082 -0.00002 0.00000 -0.00003 -0.00003 2.72078 R17 2.06714 -0.00001 0.00000 -0.00004 -0.00004 2.06710 R18 2.07436 -0.00001 0.00000 -0.00003 -0.00003 2.07433 R19 2.07448 0.00001 0.00000 0.00002 0.00002 2.07451 R20 2.06976 -0.00001 0.00000 -0.00003 -0.00003 2.06973 A1 2.07997 0.00000 0.00000 -0.00001 -0.00001 2.07995 A2 2.12667 -0.00002 0.00000 -0.00006 -0.00006 2.12661 A3 2.07622 0.00002 0.00000 0.00006 0.00006 2.07629 A4 2.08260 0.00001 0.00000 0.00006 0.00006 2.08267 A5 2.13043 0.00001 0.00000 0.00005 0.00005 2.13047 A6 2.06852 -0.00002 0.00000 -0.00013 -0.00013 2.06840 A7 2.07838 0.00000 0.00000 -0.00005 -0.00005 2.07833 A8 2.11437 0.00000 0.00000 -0.00002 -0.00002 2.11435 A9 2.09043 0.00001 0.00000 0.00007 0.00007 2.09050 A10 2.11411 -0.00001 0.00000 -0.00006 -0.00006 2.11405 A11 2.07996 0.00000 0.00000 -0.00004 -0.00004 2.07992 A12 2.08911 0.00001 0.00000 0.00010 0.00010 2.08922 A13 2.08763 0.00000 0.00000 0.00000 0.00000 2.08762 A14 2.09456 0.00001 0.00000 0.00009 0.00009 2.09465 A15 2.10100 -0.00001 0.00000 -0.00008 -0.00008 2.10091 A16 2.08764 0.00000 0.00000 0.00003 0.00003 2.08768 A17 2.09404 0.00000 0.00000 0.00003 0.00003 2.09408 A18 2.10149 0.00000 0.00000 -0.00007 -0.00007 2.10143 A19 1.91975 -0.00002 0.00000 -0.00016 -0.00016 1.91959 A20 1.86783 0.00001 0.00000 0.00006 0.00006 1.86789 A21 1.62845 0.00001 0.00000 0.00023 0.00023 1.62868 A22 1.98616 0.00002 0.00000 0.00018 0.00018 1.98634 A23 1.99518 -0.00001 0.00000 -0.00008 -0.00008 1.99509 A24 1.93944 0.00000 0.00000 -0.00001 -0.00001 1.93944 A25 1.91682 0.00000 0.00000 -0.00009 -0.00009 1.91673 A26 1.82015 0.00001 0.00000 0.00011 0.00011 1.82026 A27 1.90015 0.00000 0.00000 -0.00005 -0.00005 1.90011 A28 1.88733 0.00001 0.00000 0.00013 0.00013 1.88747 A29 1.98586 0.00000 0.00000 0.00013 0.00013 1.98599 A30 1.95465 0.00000 0.00000 -0.00006 -0.00006 1.95459 A31 1.94633 0.00000 0.00000 0.00000 0.00000 1.94633 A32 1.82596 0.00000 0.00000 -0.00002 -0.00002 1.82594 A33 1.85779 0.00001 0.00000 -0.00005 -0.00005 1.85774 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16,0.04206847,-0.30383583,-0.04166622,0.00075031,-0.00427289,-0.000774 59,-0.04430845,0.32589437,-0.00419050,0.01497550,0.00089855,-0.0016981 3,-0.00037650,0.00004557,0.00008155,-0.00007345,0.00034949,0.00079989, -0.00015538,0.00050291,-0.00032015,0.00039732,-0.00043434,0.00018157,0 .00028555,0.00004299,0.00015499,-0.00004788,-0.00029615,-0.00014574,0. 00003251,-0.00017882,-0.00002737,0.00000076,0.00002351,0.00001942,-0.0 0002774,-0.00001010,-0.00167254,0.01182191,0.00063880,-0.00048862,-0.0 0149699,-0.00010586,0.00152160,0.00384132,0.00014209,0.00071357,-0.000 57830,0.00066077,-0.00005650,0.00002970,0.00000591,-0.00003778,-0.0000 0737,-0.00001929,0.00577446,-0.04098173,-0.05325630,0.00328233,-0.0322 8691,-0.00306135,-0.00389205,0.04464768,0.05405163||0.00000425,-0.0000 2064,0.00002423,-0.00000839,0.00006868,-0.00005323,-0.00000421,-0.0000 0085,-0.00000138,0.00005040,0.00000543,0.00001806,0.00004218,-0.000005 84,0.00001206,-0.00001890,-0.00003897,0.00001614,-0.00003300,0.0000270 9,-0.00002416,-0.00000513,-0.00000369,-0.00000744,0.00000168,0.0000047 4,-0.00000354,0.00000164,-0.00000304,0.00000134,0.00002535,-0.00006712 ,-0.00000544,-0.00000137,-0.00002468,-0.00002019,-0.00002087,0.0000885 4,0.00005545,-0.00003984,-0.00005295,0.00000536,0.00000424,0.00001015, -0.00000029,0.00000205,0.00001047,-0.00000618,-0.00000349,0.00000946,- 0.00000803,-0.00000198,0.00000134,-0.00000407,0.00000538,-0.00000814,0 .00000131|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 16:39:16 2016.