Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5980. 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\chel_reactants_fIRC_B3LYP.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 0.94602 -0.74195 -1.01696 C 0.94957 0.74585 -1.01809 C 1.97294 1.41644 -0.19744 C 2.87455 0.72762 0.528 C 2.87276 -0.73067 0.52701 C 1.96877 -1.41622 -0.19856 C 0.05886 -1.4666 -1.71905 C 0.06849 1.47363 -1.72459 H 1.9649 2.50655 -0.20907 H 3.62968 1.22604 1.13426 H 3.62712 -1.23183 1.13197 H 1.9578 -2.50633 -0.21147 H -0.71525 -1.03451 -2.338 H -0.705 1.04405 -2.34601 S -2.12741 0.01986 0.89975 O -3.12987 -0.01808 -0.08594 O -2.02638 -0.02838 2.30061 H 0.06315 2.5534 -1.73705 H 0.04825 -2.54642 -1.72969 Add virtual bond connecting atoms O16 and H13 Dist= 6.53D+00. Add virtual bond connecting atoms O16 and H14 Dist= 6.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 estimate D2E/DX2 ! ! R2 R(1,6) 1.4732 estimate D2E/DX2 ! ! R3 R(1,7) 1.3435 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,8) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,9) 1.0902 estimate D2E/DX2 ! ! R8 R(4,5) 1.4583 estimate D2E/DX2 ! ! R9 R(4,10) 1.0891 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,11) 1.0891 estimate D2E/DX2 ! ! R12 R(6,12) 1.0902 estimate D2E/DX2 ! ! R13 R(7,13) 1.0812 estimate D2E/DX2 ! ! R14 R(7,19) 1.0799 estimate D2E/DX2 ! ! R15 R(8,14) 1.0812 estimate D2E/DX2 ! ! R16 R(8,18) 1.0799 estimate D2E/DX2 ! ! R17 R(13,16) 3.4548 estimate D2E/DX2 ! ! R18 R(14,16) 3.4808 estimate D2E/DX2 ! ! R19 R(15,16) 1.4064 estimate D2E/DX2 ! ! R20 R(15,17) 1.4053 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1577 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.7202 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1218 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1559 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.7189 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1251 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1608 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.3644 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4746 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6834 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0027 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.3139 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.68 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.3173 estimate D2E/DX2 ! ! A15 A(6,5,11) 122.0026 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1618 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.363 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4751 estimate D2E/DX2 ! ! A19 A(1,7,13) 123.8046 estimate D2E/DX2 ! ! A20 A(1,7,19) 123.432 estimate D2E/DX2 ! ! A21 A(13,7,19) 112.7622 estimate D2E/DX2 ! ! A22 A(2,8,14) 123.7909 estimate D2E/DX2 ! ! A23 A(2,8,18) 123.432 estimate D2E/DX2 ! ! A24 A(14,8,18) 112.7757 estimate D2E/DX2 ! ! A25 A(7,13,16) 104.1703 estimate D2E/DX2 ! ! A26 A(8,14,16) 104.2661 estimate D2E/DX2 ! ! A27 A(16,15,17) 138.499 estimate D2E/DX2 ! ! A28 A(13,16,14) 34.8768 estimate D2E/DX2 ! ! A29 A(13,16,15) 88.0874 estimate D2E/DX2 ! ! A30 A(14,16,15) 87.1499 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1822 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9582 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.6458 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.2138 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2196 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6762 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.6131 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.4911 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 0.1756 estimate D2E/DX2 ! ! D10 D(2,1,7,19) 179.7468 estimate D2E/DX2 ! ! D11 D(6,1,7,13) 179.9987 estimate D2E/DX2 ! ! D12 D(6,1,7,19) -0.4301 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0398 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.8971 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.9032 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -0.2395 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -0.2018 estimate D2E/DX2 ! ! D18 D(1,2,8,18) -179.7361 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 179.9426 estimate D2E/DX2 ! ! D20 D(3,2,8,18) 0.4084 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0817 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9654 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.7683 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1846 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0523 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9092 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 179.9927 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0458 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.1043 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.7862 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.936 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.1734 estimate D2E/DX2 ! ! D33 D(1,7,13,16) -77.526 estimate D2E/DX2 ! ! D34 D(19,7,13,16) 102.8621 estimate D2E/DX2 ! ! D35 D(2,8,14,16) 76.5809 estimate D2E/DX2 ! ! D36 D(18,8,14,16) -103.8407 estimate D2E/DX2 ! ! D37 D(7,13,16,14) 110.6705 estimate D2E/DX2 ! ! D38 D(7,13,16,15) 22.911 estimate D2E/DX2 ! ! D39 D(8,14,16,13) -110.4602 estimate D2E/DX2 ! ! D40 D(8,14,16,15) -19.7161 estimate D2E/DX2 ! ! D41 D(17,15,16,13) -158.0967 estimate D2E/DX2 ! ! D42 D(17,15,16,14) 167.0076 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 102 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946022 -0.741951 -1.016964 2 6 0 0.949572 0.745849 -1.018093 3 6 0 1.972935 1.416439 -0.197438 4 6 0 2.874554 0.727618 0.527997 5 6 0 2.872762 -0.730674 0.527009 6 6 0 1.968766 -1.416221 -0.198555 7 6 0 0.058864 -1.466599 -1.719045 8 6 0 0.068485 1.473628 -1.724593 9 1 0 1.964897 2.506546 -0.209067 10 1 0 3.629683 1.226043 1.134259 11 1 0 3.627120 -1.231830 1.131968 12 1 0 1.957798 -2.506326 -0.211473 13 1 0 -0.715250 -1.034514 -2.338004 14 1 0 -0.704998 1.044050 -2.346014 15 16 0 -2.127405 0.019863 0.899754 16 8 0 -3.129870 -0.018081 -0.085935 17 8 0 -2.026385 -0.028382 2.300613 18 1 0 0.063153 2.553400 -1.737051 19 1 0 0.048251 -2.546419 -1.729687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487805 0.000000 3 C 2.526820 1.473240 0.000000 4 C 2.875026 2.469065 1.346717 0.000000 5 C 2.469070 2.875086 2.438156 1.458293 0.000000 6 C 1.473241 2.526845 2.832663 2.438109 1.346710 7 C 1.343533 2.485884 3.780326 4.218044 3.674829 8 C 2.485880 1.343547 2.441803 3.674876 4.218131 9 H 3.499077 2.187570 1.090199 2.129630 3.441747 10 H 3.962676 3.470764 2.134123 1.089129 2.184130 11 H 3.470760 3.962731 3.393667 2.184164 1.089123 12 H 2.187584 3.499114 3.922819 3.441751 2.129661 13 H 2.142560 2.771911 4.220845 4.919935 4.601570 14 H 2.771649 2.142405 3.453459 4.601441 4.919784 15 S 3.701368 3.697699 4.468450 5.065443 5.069903 16 O 4.243077 4.253746 5.301783 6.081619 6.075778 17 O 4.511175 4.524330 4.931767 5.266204 5.257426 18 H 3.486735 2.137728 2.703767 4.045726 4.879038 19 H 2.137773 3.486800 4.664380 4.878980 4.045673 6 7 8 9 10 6 C 0.000000 7 C 2.441752 0.000000 8 C 3.780355 2.940248 0.000000 9 H 3.922783 4.658205 2.638203 0.000000 10 H 3.393611 5.304942 4.573452 2.493136 0.000000 11 H 2.134111 4.573384 5.305028 4.305440 2.457875 12 H 1.090237 2.638135 4.658226 5.012878 4.305435 13 H 3.453532 1.081231 2.698387 4.924903 6.003763 14 H 4.220607 2.698135 1.081193 3.719378 5.561913 15 S 4.477414 3.721216 3.717871 4.915284 5.886758 16 O 5.288059 3.864360 3.890999 5.687315 6.980564 17 O 4.912552 4.751251 4.779832 5.353007 5.909744 18 H 4.664357 4.020042 1.079857 2.439992 4.767225 19 H 2.703718 1.079925 4.020101 5.614114 5.938039 11 12 13 14 15 11 H 0.000000 12 H 2.493153 0.000000 13 H 5.561998 3.719348 0.000000 14 H 6.003602 4.924624 2.078605 0.000000 15 S 5.893659 4.930045 3.686322 3.688795 0.000000 16 O 6.972330 5.664935 3.454756 3.480817 1.406399 17 O 5.897130 5.322076 4.924240 4.948466 1.405325 18 H 5.938106 5.614080 3.720240 1.799730 4.262639 19 H 4.767129 2.439867 1.799678 3.720042 4.270040 16 17 18 19 16 O 0.000000 17 O 2.629334 0.000000 18 H 4.419739 5.228240 0.000000 19 H 4.381195 5.185359 5.099846 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 -1.072144 0.766081 0.755938 2 6 0 -1.078279 0.789915 -0.731664 3 6 0 -1.912533 -0.212615 -1.416784 4 6 0 -2.644958 -1.118413 -0.740964 5 6 0 -2.641027 -1.140070 0.717163 6 6 0 -1.904059 -0.255327 1.415544 7 6 0 -0.346773 1.623771 1.493017 8 6 0 -0.362126 1.673583 -1.446769 9 1 0 -1.908832 -0.182399 -2.506558 10 1 0 -3.260406 -1.858806 -1.250122 11 1 0 -3.254356 -1.894790 1.207483 12 1 0 -1.894196 -0.257622 2.505734 13 1 0 0.283131 2.395157 1.072013 14 1 0 0.268061 2.433663 -1.006180 15 16 0 2.327976 -0.466839 -0.030963 16 8 0 3.106875 0.702877 0.024159 17 8 0 2.516677 -1.859195 -0.004975 18 1 0 -0.361227 1.703892 -2.526200 19 1 0 -0.336808 1.619339 2.572886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3919989 0.5611573 0.5322423 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.026059194920 1.447683776938 1.428514934416 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 -2.026059194920 1.447683776938 1.428514934416 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 -2.026059194920 1.447683776938 1.428514934416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.026059194920 1.447683776938 1.428514934416 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.037651305760 1.492722438227 -1.382643753846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.037651305760 1.492722438227 -1.382643753846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.037651305760 1.492722438227 -1.382643753846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.037651305760 1.492722438227 -1.382643753846 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.614163413065 -0.401785029466 -2.677334365200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.614163413065 -0.401785029466 -2.677334365200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.614163413065 -0.401785029466 -2.677334365200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.614163413065 -0.401785029466 -2.677334365200 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.998245584434 -2.113493348831 -1.400219372982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -4.998245584434 -2.113493348831 -1.400219372982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -4.998245584434 -2.113493348831 -1.400219372982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.998245584434 -2.113493348831 -1.400219372982 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.990816915279 -2.154419744425 1.355241909649 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -4.990816915279 -2.154419744425 1.355241909649 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -4.990816915279 -2.154419744425 1.355241909649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.990816915279 -2.154419744425 1.355241909649 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.598149810671 -0.482499026232 2.674990967323 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.598149810671 -0.482499026232 2.674990967323 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.598149810671 -0.482499026232 2.674990967323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.598149810671 -0.482499026232 2.674990967323 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -0.655306213299 3.068483171044 2.821393129366 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 26 SP 3 bf 92 - 95 -0.655306213299 3.068483171044 2.821393129366 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 27 SP 1 bf 96 - 99 -0.655306213299 3.068483171044 2.821393129366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -0.655306213299 3.068483171044 2.821393129366 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -0.684319857865 3.162612969829 -2.733997150158 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 C8 Shell 30 SP 3 bf 107 - 110 -0.684319857865 3.162612969829 -2.733997150158 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 C8 Shell 31 SP 1 bf 111 - 114 -0.684319857865 3.162612969829 -2.733997150158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -0.684319857865 3.162612969829 -2.733997150158 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -3.607169093727 -0.344683943646 -4.736707906488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -3.607169093727 -0.344683943646 -4.736707906488 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -6.161273698590 -3.512634889454 -2.362388226337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -6.161273698590 -3.512634889454 -2.362388226337 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -6.149841577697 -3.580634263400 2.281811297526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -6.149841577697 -3.580634263400 2.281811297526 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -3.579512345097 -0.486835297303 4.735150903749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -3.579512345097 -0.486835297303 4.735150903749 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.535040722500 4.526191229015 2.025810889490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.535040722500 4.526191229015 2.025810889490 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.506562693185 4.598956759215 -1.901405466775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.506562693185 4.598956759215 -1.901405466775 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 4.399236369037 -0.882198774523 -0.058511756291 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 S15 Shell 46 SP 6 bf 134 - 137 4.399236369037 -0.882198774523 -0.058511756291 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 S15 Shell 47 SP 3 bf 138 - 141 4.399236369037 -0.882198774523 -0.058511756291 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 S15 Shell 48 SP 1 bf 142 - 145 4.399236369037 -0.882198774523 -0.058511756291 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 4.399236369037 -0.882198774523 -0.058511756291 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 5.871143030357 1.328244377793 0.045653481207 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 O16 Shell 51 SP 3 bf 153 - 156 5.871143030357 1.328244377793 0.045653481207 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 O16 Shell 52 SP 1 bf 157 - 160 5.871143030357 1.328244377793 0.045653481207 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 5.871143030357 1.328244377793 0.045653481207 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 4.755829400116 -3.513370241700 -0.009401661503 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 O17 Shell 55 SP 3 bf 168 - 171 4.755829400116 -3.513370241700 -0.009401661503 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 O17 Shell 56 SP 1 bf 172 - 175 4.755829400116 -3.513370241700 -0.009401661503 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 4.755829400116 -3.513370241700 -0.009401661503 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -0.682619914519 3.219889733027 -4.773826506137 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 -0.682619914519 3.219889733027 -4.773826506137 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -0.636474362674 3.060106733658 4.862050766602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 -0.636474362674 3.060106733658 4.862050766602 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 644.1659642246 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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) = -858.164984208 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0062 ********************************************************************** 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 -- -89.06452 -19.20669 -19.20633 -10.20739 -10.20700 Alpha occ. eigenvalues -- -10.19537 -10.19512 -10.19440 -10.19430 -10.18691 Alpha occ. eigenvalues -- -10.18678 -8.10356 -6.06805 -6.06665 -6.06164 Alpha occ. eigenvalues -- -1.15641 -1.07621 -0.85772 -0.78345 -0.77134 Alpha occ. eigenvalues -- -0.70111 -0.64917 -0.61774 -0.59264 -0.56507 Alpha occ. eigenvalues -- -0.50569 -0.49555 -0.49461 -0.49091 -0.48243 Alpha occ. eigenvalues -- -0.47161 -0.42570 -0.42501 -0.40380 -0.38855 Alpha occ. eigenvalues -- -0.38198 -0.37727 -0.37510 -0.35185 -0.33215 Alpha occ. eigenvalues -- -0.29848 -0.28392 -0.28273 -0.19569 Alpha virt. eigenvalues -- -0.09617 -0.07247 0.01423 0.02444 0.04340 Alpha virt. eigenvalues -- 0.09632 0.10899 0.11990 0.15297 0.16523 Alpha virt. eigenvalues -- 0.16819 0.16978 0.17764 0.19346 0.21263 Alpha virt. eigenvalues -- 0.23788 0.26278 0.29176 0.29660 0.31963 Alpha virt. eigenvalues -- 0.32497 0.32952 0.34977 0.43310 0.47301 Alpha virt. eigenvalues -- 0.48120 0.48312 0.50107 0.52265 0.52616 Alpha virt. eigenvalues -- 0.56620 0.57429 0.57669 0.59516 0.62422 Alpha virt. eigenvalues -- 0.62600 0.63787 0.65009 0.65750 0.66404 Alpha virt. eigenvalues -- 0.66880 0.68518 0.69494 0.69871 0.71340 Alpha virt. eigenvalues -- 0.73722 0.76687 0.78890 0.81088 0.82085 Alpha virt. eigenvalues -- 0.82266 0.83321 0.84361 0.86684 0.89841 Alpha virt. eigenvalues -- 0.90326 0.92359 0.93014 0.94312 0.94722 Alpha virt. eigenvalues -- 0.95703 0.99682 1.02574 1.03034 1.04785 Alpha virt. eigenvalues -- 1.05479 1.08978 1.09884 1.12795 1.16546 Alpha virt. eigenvalues -- 1.18579 1.21631 1.24725 1.25946 1.29238 Alpha virt. eigenvalues -- 1.32377 1.32953 1.39613 1.39843 1.44497 Alpha virt. eigenvalues -- 1.44977 1.47402 1.48004 1.49850 1.54980 Alpha virt. eigenvalues -- 1.64853 1.70409 1.71352 1.72617 1.72755 Alpha virt. eigenvalues -- 1.73278 1.75592 1.77569 1.85031 1.88186 Alpha virt. eigenvalues -- 1.88296 1.91247 1.94413 1.96832 1.98060 Alpha virt. eigenvalues -- 1.98490 2.04426 2.04617 2.06719 2.11765 Alpha virt. eigenvalues -- 2.15405 2.17497 2.17866 2.19933 2.20203 Alpha virt. eigenvalues -- 2.26280 2.30605 2.32050 2.34527 2.35308 Alpha virt. eigenvalues -- 2.38956 2.53342 2.53969 2.60615 2.61056 Alpha virt. eigenvalues -- 2.67096 2.71720 2.74561 2.78030 2.79594 Alpha virt. eigenvalues -- 2.83131 2.84290 2.97213 3.18342 3.36460 Alpha virt. eigenvalues -- 3.59239 3.75880 3.92497 4.07252 4.11791 Alpha virt. eigenvalues -- 4.13253 4.16533 4.19220 4.36112 4.40047 Alpha virt. eigenvalues -- 4.71411 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.06452 -19.20669 -19.20633 -10.20739 -10.20700 1 1 C 1S 0.00001 -0.00001 0.00000 0.91329 -0.38877 2 2S 0.00004 -0.00002 0.00001 0.04562 -0.01983 3 2PX 0.00002 0.00000 -0.00001 0.00001 0.00004 4 2PY -0.00002 0.00001 -0.00001 -0.00009 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00034 6 3S -0.00020 0.00020 -0.00009 -0.01525 0.01369 7 3PX 0.00003 0.00009 -0.00004 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0.00000 0.00000 0.00000 -0.00009 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 4XX 0.00302 162 4YY -0.00040 0.00398 163 4ZZ 0.00019 -0.00002 0.00045 164 4XY 0.00000 0.00000 0.00000 0.00177 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00004 -0.00020 -0.00001 0.00004 0.00000 173 3PX 0.00003 0.00011 0.00003 -0.00002 0.00000 174 3PY 0.00004 -0.00012 -0.00003 0.00006 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00260 167 17 O 1S 0.00000 2.08023 168 2S 0.00000 -0.04482 0.54467 169 2PX 0.00000 0.00000 0.00000 0.74654 170 2PY 0.00000 0.00000 0.00000 0.00000 0.64215 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.04113 0.45546 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 0.25548 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.16396 175 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00043 -0.00368 0.00000 0.00000 177 4YY 0.00000 -0.00052 -0.00023 0.00000 0.00000 178 4ZZ 0.00000 -0.00048 -0.00213 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2PZ 0.60571 172 3S 0.00000 0.78800 173 3PX 0.00000 0.00000 0.35034 174 3PY 0.00000 0.00000 0.00000 0.17957 175 3PZ 0.21040 0.00000 0.00000 0.00000 0.29335 176 4XX 0.00000 -0.00721 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.01285 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00446 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 4XX 0.00073 177 4YY -0.00002 0.00388 178 4ZZ 0.00018 -0.00002 0.00045 179 4XY 0.00000 0.00000 0.00000 0.00335 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00356 182 18 H 1S 0.00000 0.21442 183 2S 0.00000 0.10400 0.13232 184 19 H 1S 0.00000 0.00000 0.00000 0.21438 185 2S 0.00000 0.00000 0.00000 0.10395 0.13223 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.71450 3 2PX 0.64867 4 2PY 0.68676 5 2PZ 0.73883 6 3S 0.46299 7 3PX 0.25785 8 3PY 0.19979 9 3PZ 0.10104 10 4XX -0.01230 11 4YY -0.00729 12 4ZZ 0.00372 13 4XY 0.00585 14 4XZ 0.00823 15 4YZ 0.00954 16 2 C 1S 1.99195 17 2S 0.71445 18 2PX 0.64834 19 2PY 0.68869 20 2PZ 0.73764 21 3S 0.46238 22 3PX 0.25923 23 3PY 0.19655 24 3PZ 0.10205 25 4XX -0.01241 26 4YY -0.00715 27 4ZZ 0.00364 28 4XY 0.00585 29 4XZ 0.00820 30 4YZ 0.00961 31 3 C 1S 1.99191 32 2S 0.70952 33 2PX 0.64367 34 2PY 0.68050 35 2PZ 0.74389 36 3S 0.52554 37 3PX 0.33627 38 3PY 0.29184 39 3PZ 0.23397 40 4XX -0.01341 41 4YY -0.00825 42 4ZZ 0.01452 43 4XY 0.00571 44 4XZ 0.00520 45 4YZ 0.00688 46 4 C 1S 1.99190 47 2S 0.70979 48 2PX 0.64557 49 2PY 0.68585 50 2PZ 0.73975 51 3S 0.52046 52 3PX 0.34384 53 3PY 0.30091 54 3PZ 0.18778 55 4XX -0.01119 56 4YY -0.00426 57 4ZZ 0.00208 58 4XY 0.00606 59 4XZ 0.00799 60 4YZ 0.00944 61 5 C 1S 1.99190 62 2S 0.70985 63 2PX 0.64565 64 2PY 0.68494 65 2PZ 0.74042 66 3S 0.52050 67 3PX 0.34345 68 3PY 0.30196 69 3PZ 0.18684 70 4XX -0.01118 71 4YY -0.00409 72 4ZZ 0.00198 73 4XY 0.00609 74 4XZ 0.00797 75 4YZ 0.00938 76 6 C 1S 1.99190 77 2S 0.70944 78 2PX 0.64420 79 2PY 0.67920 80 2PZ 0.74483 81 3S 0.52554 82 3PX 0.33605 83 3PY 0.29274 84 3PZ 0.23346 85 4XX -0.01337 86 4YY -0.00834 87 4ZZ 0.01461 88 4XY 0.00572 89 4XZ 0.00521 90 4YZ 0.00681 91 7 C 1S 1.99173 92 2S 0.70233 93 2PX 0.64340 94 2PY 0.68007 95 2PZ 0.74633 96 3S 0.62163 97 3PX 0.39017 98 3PY 0.35920 99 3PZ 0.29926 100 4XX -0.01206 101 4YY -0.00499 102 4ZZ 0.01351 103 4XY 0.00625 104 4XZ 0.00421 105 4YZ 0.00549 106 8 C 1S 1.99173 107 2S 0.70245 108 2PX 0.64221 109 2PY 0.68178 110 2PZ 0.74580 111 3S 0.62104 112 3PX 0.39030 113 3PY 0.35768 114 3PZ 0.29964 115 4XX -0.01220 116 4YY -0.00492 117 4ZZ 0.01349 118 4XY 0.00623 119 4XZ 0.00420 120 4YZ 0.00565 121 9 H 1S 0.53178 122 2S 0.33693 123 10 H 1S 0.53187 124 2S 0.33380 125 11 H 1S 0.53187 126 2S 0.33371 127 12 H 1S 0.53175 128 2S 0.33692 129 13 H 1S 0.53194 130 2S 0.31364 131 14 H 1S 0.53203 132 2S 0.31396 133 15 S 1S 1.99865 134 2S 1.98971 135 2PX 1.98987 136 2PY 1.98812 137 2PZ 1.98816 138 3S 1.45752 139 3PX 0.93846 140 3PY 0.80003 141 3PZ 0.73857 142 4S 0.60163 143 4PX 0.17430 144 4PY 0.01284 145 4PZ 0.21637 146 5XX 0.02005 147 5YY 0.10495 148 5ZZ 0.01891 149 5XY 0.13890 150 5XZ 0.01523 151 5YZ 0.10244 152 16 O 1S 1.99278 153 2S 0.94735 154 2PX 1.07685 155 2PY 0.90866 156 2PZ 0.86744 157 3S 0.91776 158 3PX 0.58405 159 3PY 0.44231 160 3PZ 0.60235 161 4XX -0.00080 162 4YY 0.01320 163 4ZZ -0.00432 164 4XY 0.00803 165 4XZ 0.00353 166 4YZ 0.00895 167 17 O 1S 1.99278 168 2S 0.94874 169 2PX 1.04029 170 2PY 0.94670 171 2PZ 0.86523 172 3S 0.91387 173 3PX 0.65524 174 3PY 0.36657 175 3PZ 0.60034 176 4XX -0.00725 177 4YY 0.01767 178 4ZZ -0.00397 179 4XY 0.01044 180 4XZ 0.00015 181 4YZ 0.01243 182 18 H 1S 0.53057 183 2S 0.31935 184 19 H 1S 0.53050 185 2S 0.31922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.626368 0.401615 -0.011189 -0.034344 -0.011610 0.398706 2 C 0.401615 4.624584 0.398805 -0.011612 -0.034311 -0.011119 3 C -0.011189 0.398805 5.042093 0.577717 -0.022072 -0.062070 4 C -0.034344 -0.011612 0.577717 4.913245 0.430234 -0.022124 5 C -0.011610 -0.034311 -0.022072 0.430234 4.912744 0.577807 6 C 0.398706 -0.011119 -0.062070 -0.022124 0.577807 5.042478 7 C 0.572596 -0.064244 0.012997 -0.000784 0.009182 -0.089800 8 C -0.064162 0.573091 -0.089639 0.009189 -0.000787 0.013001 9 H 0.004498 -0.041510 0.355811 -0.044216 0.004627 0.000282 10 H 0.000734 0.003338 -0.036208 0.356428 -0.042402 0.004543 11 H 0.003340 0.000734 0.004540 -0.042384 0.356424 -0.036212 12 H -0.041560 0.004491 0.000282 0.004625 -0.044169 0.355834 13 H -0.009741 -0.012261 -0.000112 0.000021 -0.000268 0.005147 14 H -0.012303 -0.009660 0.005155 -0.000268 0.000021 -0.000113 15 S 0.002071 0.001858 -0.000198 0.000033 0.000015 -0.000226 16 O -0.000196 -0.000174 0.000003 0.000000 0.000000 0.000003 17 O -0.000014 -0.000008 0.000007 -0.000003 -0.000002 0.000008 18 H 0.004182 -0.018763 -0.007992 0.000190 0.000021 -0.000175 19 H -0.018864 0.004173 -0.000175 0.000021 0.000190 -0.007974 7 8 9 10 11 12 1 C 0.572596 -0.064162 0.004498 0.000734 0.003340 -0.041560 2 C -0.064244 0.573091 -0.041510 0.003338 0.000734 0.004491 3 C 0.012997 -0.089639 0.355811 -0.036208 0.004540 0.000282 4 C -0.000784 0.009189 -0.044216 0.356428 -0.042384 0.004625 5 C 0.009182 -0.000787 0.004627 -0.042402 0.356424 -0.044169 6 C -0.089800 0.013001 0.000282 0.004543 -0.036212 0.355834 7 C 5.349394 -0.041063 -0.000126 0.000008 -0.000214 -0.009730 8 C -0.041063 5.347785 -0.009751 -0.000214 0.000008 -0.000126 9 H -0.000126 -0.009751 0.598203 -0.005898 -0.000185 0.000017 10 H 0.000008 -0.000214 -0.005898 0.590214 -0.004672 -0.000185 11 H -0.000214 0.000008 -0.000185 -0.004672 0.590105 -0.005895 12 H -0.009730 -0.000126 0.000017 -0.000185 -0.005895 0.598132 13 H 0.343139 0.006891 -0.000009 0.000000 0.000003 0.000017 14 H 0.006920 0.343037 0.000017 0.000003 0.000000 -0.000009 15 S 0.003430 0.003006 0.000008 0.000000 0.000000 0.000008 16 O -0.000141 -0.000100 0.000000 0.000000 0.000000 0.000000 17 O -0.000024 -0.000007 0.000000 0.000000 0.000000 0.000000 18 H 0.000197 0.354731 0.006937 -0.000015 0.000000 0.000002 19 H 0.354791 0.000197 0.000002 0.000000 -0.000015 0.006936 13 14 15 16 17 18 1 C -0.009741 -0.012303 0.002071 -0.000196 -0.000014 0.004182 2 C -0.012261 -0.009660 0.001858 -0.000174 -0.000008 -0.018763 3 C -0.000112 0.005155 -0.000198 0.000003 0.000007 -0.007992 4 C 0.000021 -0.000268 0.000033 0.000000 -0.000003 0.000190 5 C -0.000268 0.000021 0.000015 0.000000 -0.000002 0.000021 6 C 0.005147 -0.000113 -0.000226 0.000003 0.000008 -0.000175 7 C 0.343139 0.006920 0.003430 -0.000141 -0.000024 0.000197 8 C 0.006891 0.343037 0.003006 -0.000100 -0.000007 0.354731 9 H -0.000009 0.000017 0.000008 0.000000 0.000000 0.006937 10 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000015 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000017 -0.000009 0.000008 0.000000 0.000000 0.000002 13 H 0.549931 0.006579 -0.000132 0.000462 0.000002 -0.000122 14 H 0.006579 0.550478 -0.000156 0.000426 0.000002 -0.044018 15 S -0.000132 -0.000156 14.921861 0.179272 0.183823 0.000012 16 O 0.000462 0.000426 0.179272 8.190697 -0.002120 0.000003 17 O 0.000002 0.000002 0.183823 -0.002120 8.177531 0.000000 18 H -0.000122 -0.044018 0.000012 0.000003 0.000000 0.554730 19 H -0.043963 -0.000122 0.000011 0.000003 0.000000 0.000001 19 1 C -0.018864 2 C 0.004173 3 C -0.000175 4 C 0.000021 5 C 0.000190 6 C -0.007974 7 C 0.354791 8 C 0.000197 9 H 0.000002 10 H 0.000000 11 H -0.000015 12 H 0.006936 13 H -0.043963 14 H -0.000122 15 S 0.000011 16 O 0.000003 17 O 0.000000 18 H 0.000001 19 H 0.554504 Mulliken charges: 1 1 C 0.189871 2 C 0.190973 3 C -0.167755 4 C -0.135967 5 C -0.135643 6 C -0.167997 7 C -0.446528 8 C -0.445086 9 H 0.131293 10 H 0.134326 11 H 0.134425 12 H 0.131330 13 H 0.154417 14 H 0.154010 15 S 0.705303 16 O -0.368138 17 O -0.359197 18 H 0.150080 19 H 0.150284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189871 2 C 0.190973 3 C -0.036462 4 C -0.001641 5 C -0.001218 6 C -0.036667 7 C -0.141827 8 C -0.140996 15 S 0.705303 16 O -0.368138 17 O -0.359197 Electronic spatial extent (au): = 2281.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1144 Y= 0.1724 Z= -0.0513 Tot= 1.1288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4533 YY= -71.8971 ZZ= -63.0503 XY= 4.6795 XZ= -0.1783 YZ= -0.0779 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9864 YY= -2.4302 ZZ= 6.4166 XY= 4.6795 XZ= -0.1783 YZ= -0.0779 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3151 YYY= 1.0516 ZZZ= -0.0032 XYY= -0.3785 XXY= -20.5238 XXZ= -1.3450 XZZ= 9.2982 YZZ= -1.1550 YYZ= -0.1777 XYZ= 0.1554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1883.9069 YYYY= -611.6640 ZZZZ= -475.7438 XXXY= 19.6402 XXXZ= -3.1613 YYYX= 33.6654 YYYZ= -0.0208 ZZZX= 0.3447 ZZZY= -0.4948 XXYY= -418.5397 XXZZ= -371.2312 YYZZ= -182.5658 XXYZ= 0.1876 YYXZ= -0.1491 ZZXY= 1.6348 N-N= 6.441659642246D+02 E-N=-3.304673382576D+03 KE= 8.528426422004D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.064520 120.981081 2 O -19.206691 29.027428 3 O -19.206327 29.027534 4 O -10.207390 15.878789 5 O -10.206998 15.883953 6 O -10.195372 15.871903 7 O -10.195118 15.875975 8 O -10.194401 15.884637 9 O -10.194301 15.889810 10 O -10.186912 15.878580 11 O -10.186784 15.878574 12 O -8.103555 18.516576 13 O -6.068045 17.488820 14 O -6.066654 17.530751 15 O -6.061641 17.527861 16 O -1.156407 2.865583 17 O -1.076207 3.018396 18 O -0.857723 1.484728 19 O -0.783454 1.567714 20 O -0.771342 1.590521 21 O -0.701107 1.638208 22 O -0.649174 1.434786 23 O -0.617741 3.148193 24 O -0.592638 1.331366 25 O -0.565074 1.437217 26 O -0.505687 1.069007 27 O -0.495548 2.015644 28 O -0.494612 2.784513 29 O -0.490909 2.011367 30 O -0.482425 1.210910 31 O -0.471610 1.379564 32 O -0.425703 1.225073 33 O -0.425006 1.388480 34 O -0.403804 1.162207 35 O -0.388551 1.295816 36 O -0.381976 2.278240 37 O -0.377268 1.202922 38 O -0.375097 2.036930 39 O -0.351855 1.474305 40 O -0.332147 1.367909 41 O -0.298477 1.695685 42 O -0.283915 1.103593 43 O -0.282729 1.844348 44 O -0.195686 1.215824 45 V -0.096172 2.693923 46 V -0.072466 1.220932 47 V 0.014230 2.415083 48 V 0.024437 1.515352 49 V 0.043400 1.454551 50 V 0.096319 0.927771 51 V 0.108993 1.064044 52 V 0.119901 0.988722 53 V 0.152969 1.155220 54 V 0.165233 1.444369 55 V 0.168188 1.700732 56 V 0.169784 1.121656 57 V 0.177636 1.195846 58 V 0.193457 1.257103 59 V 0.212625 1.286595 60 V 0.237883 1.796450 61 V 0.262779 2.141978 62 V 0.291765 1.504531 63 V 0.296599 1.874748 64 V 0.319634 2.265462 65 V 0.324971 1.528551 66 V 0.329523 1.582791 67 V 0.349770 1.583539 68 V 0.433100 1.631476 69 V 0.473008 2.311815 70 V 0.481198 2.836103 71 V 0.483120 2.803363 72 V 0.501071 1.889501 73 V 0.522654 1.989837 74 V 0.526161 1.918003 75 V 0.566199 2.002885 76 V 0.574288 2.103039 77 V 0.576694 2.185882 78 V 0.595160 1.690000 79 V 0.624217 2.261541 80 V 0.625996 2.088344 81 V 0.637873 2.060807 82 V 0.650085 2.279681 83 V 0.657502 2.298145 84 V 0.664042 2.418710 85 V 0.668797 2.406017 86 V 0.685182 2.506488 87 V 0.694944 2.311918 88 V 0.698712 2.736001 89 V 0.713403 2.392771 90 V 0.737223 2.185215 91 V 0.766867 2.465796 92 V 0.788902 2.690210 93 V 0.810878 2.228508 94 V 0.820854 2.627570 95 V 0.822656 2.860473 96 V 0.833213 2.720174 97 V 0.843612 2.774819 98 V 0.866841 2.739983 99 V 0.898407 2.561541 100 V 0.903260 2.933489 101 V 0.923589 3.080759 102 V 0.930137 2.540318 103 V 0.943117 2.538249 104 V 0.947220 2.580683 105 V 0.957026 2.848220 106 V 0.996823 2.826180 107 V 1.025741 2.863641 108 V 1.030338 2.651233 109 V 1.047852 2.553395 110 V 1.054793 2.543927 111 V 1.089780 2.430931 112 V 1.098844 4.209222 113 V 1.127949 2.325103 114 V 1.165459 2.470682 115 V 1.185791 2.712055 116 V 1.216309 3.890778 117 V 1.247245 2.381912 118 V 1.259463 2.430644 119 V 1.292383 2.741984 120 V 1.323770 2.584507 121 V 1.329527 2.521272 122 V 1.396130 2.575369 123 V 1.398435 2.601346 124 V 1.444969 2.604644 125 V 1.449774 2.572893 126 V 1.474023 2.719087 127 V 1.480037 2.633125 128 V 1.498505 2.699414 129 V 1.549798 2.814886 130 V 1.648533 2.779128 131 V 1.704092 2.877466 132 V 1.713525 2.988892 133 V 1.726171 2.804325 134 V 1.727553 2.827787 135 V 1.732777 3.142844 136 V 1.755921 2.869785 137 V 1.775686 2.904906 138 V 1.850305 2.996390 139 V 1.881857 3.071003 140 V 1.882957 3.268860 141 V 1.912475 3.395058 142 V 1.944126 3.345421 143 V 1.968319 3.486765 144 V 1.980599 3.465663 145 V 1.984903 3.402416 146 V 2.044257 3.549938 147 V 2.046174 3.234497 148 V 2.067189 3.465906 149 V 2.117647 3.466427 150 V 2.154054 3.502026 151 V 2.174969 3.579678 152 V 2.178665 3.812813 153 V 2.199327 3.407352 154 V 2.202031 3.625006 155 V 2.262799 3.499320 156 V 2.306047 3.562550 157 V 2.320495 3.789608 158 V 2.345265 3.591679 159 V 2.353079 3.786206 160 V 2.389555 3.837502 161 V 2.533419 3.819376 162 V 2.539692 4.278736 163 V 2.606148 4.101903 164 V 2.610561 3.889075 165 V 2.670961 4.489363 166 V 2.717200 4.282191 167 V 2.745606 4.779823 168 V 2.780298 4.566093 169 V 2.795945 5.168654 170 V 2.831310 4.602986 171 V 2.842905 4.678931 172 V 2.972133 4.836185 173 V 3.183423 4.953821 174 V 3.364599 5.198631 175 V 3.592387 9.978415 176 V 3.758804 10.374762 177 V 3.924966 12.794102 178 V 4.072521 10.178654 179 V 4.117913 10.197744 180 V 4.132531 10.161613 181 V 4.165332 10.107351 182 V 4.192201 10.105319 183 V 4.361115 10.136127 184 V 4.400469 10.155968 185 V 4.714113 10.448590 Total kinetic energy from orbitals= 8.528426422004D+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 0.009642691 -0.002601610 0.007194342 2 6 0.009592841 0.002791319 0.006989245 3 6 -0.006657958 0.003080274 -0.005811069 4 6 0.003350548 -0.005902266 0.002773928 5 6 0.003341216 0.005939134 0.002708793 6 6 -0.006647140 -0.003134437 -0.005789889 7 6 -0.008379271 -0.007047905 -0.006165075 8 6 -0.007898304 0.006915950 -0.006269522 9 1 0.000849942 -0.001980174 0.000835430 10 1 -0.002304098 0.001979594 -0.001877179 11 1 -0.002312696 -0.001973745 -0.001870990 12 1 0.000844159 0.001997764 0.000856474 13 1 -0.000921947 0.004242504 -0.000661664 14 1 -0.000956445 -0.004230301 -0.000694946 15 16 0.127558316 0.012388711 -0.060106327 16 8 -0.090825827 -0.005941536 -0.028054889 17 8 -0.037642708 -0.006543838 0.088417238 18 1 0.004666947 0.005122751 0.003788409 19 1 0.004699734 -0.005102189 0.003737691 ------------------------------------------------------------------- Cartesian Forces: Max 0.127558316 RMS 0.026316575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.116989934 RMS 0.017696121 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00672 0.00780 0.01266 0.01342 0.01432 Eigenvalues --- 0.01674 0.01724 0.01764 0.01998 0.02074 Eigenvalues --- 0.02114 0.02155 0.02226 0.02267 0.02446 Eigenvalues --- 0.04967 0.05180 0.05267 0.11105 0.15048 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17996 0.21066 0.22000 0.22595 Eigenvalues --- 0.23263 0.24594 0.25000 0.32066 0.33918 Eigenvalues --- 0.34281 0.34785 0.34790 0.34914 0.34914 Eigenvalues --- 0.35033 0.35689 0.36003 0.36012 0.36586 Eigenvalues --- 0.53083 0.54022 0.54794 0.55704 1.18372 Eigenvalues --- 1.19009 RFO step: Lambda=-5.82947259D-02 EMin= 6.71756706D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.05675308 RMS(Int)= 0.01183484 Iteration 2 RMS(Cart)= 0.02830000 RMS(Int)= 0.00148651 Iteration 3 RMS(Cart)= 0.00146502 RMS(Int)= 0.00002473 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00002472 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81154 0.00785 0.00000 0.01610 0.01608 2.82762 R2 2.78402 -0.00609 0.00000 -0.01085 -0.01085 2.77317 R3 2.53891 0.00833 0.00000 0.01027 0.01027 2.54918 R4 2.78402 -0.00612 0.00000 -0.01090 -0.01091 2.77312 R5 2.53894 0.00800 0.00000 0.00989 0.00988 2.54882 R6 2.54493 0.00231 0.00000 0.00265 0.00266 2.54758 R7 2.06018 -0.00200 0.00000 -0.00367 -0.00367 2.05651 R8 2.75578 -0.00169 0.00000 -0.00333 -0.00333 2.75245 R9 2.05815 -0.00174 0.00000 -0.00318 -0.00318 2.05497 R10 2.54491 0.00232 0.00000 0.00267 0.00268 2.54759 R11 2.05814 -0.00173 0.00000 -0.00318 -0.00318 2.05497 R12 2.06025 -0.00202 0.00000 -0.00371 -0.00371 2.05654 R13 2.04323 0.00359 0.00000 0.00612 0.00613 2.04936 R14 2.04076 0.00502 0.00000 0.00896 0.00896 2.04972 R15 2.04316 0.00366 0.00000 0.00625 0.00625 2.04941 R16 2.04063 0.00506 0.00000 0.00902 0.00902 2.04966 R17 6.52854 0.00071 0.00000 0.00677 0.00677 6.53531 R18 6.57779 0.00103 0.00000 0.01007 0.01008 6.58787 R19 2.65771 0.08409 0.00000 0.05056 0.05056 2.70827 R20 2.65568 0.08565 0.00000 0.05124 0.05124 2.70692 A1 2.04479 0.00000 0.00000 -0.00063 -0.00062 2.04417 A2 2.14187 0.00335 0.00000 0.01178 0.01174 2.15361 A3 2.09652 -0.00334 0.00000 -0.01115 -0.01112 2.08540 A4 2.04476 0.00003 0.00000 -0.00055 -0.00054 2.04421 A5 2.14185 0.00332 0.00000 0.01172 0.01168 2.15353 A6 2.09658 -0.00335 0.00000 -0.01117 -0.01114 2.08544 A7 2.13211 -0.00038 0.00000 -0.00027 -0.00028 2.13183 A8 2.03094 0.00139 0.00000 0.00423 0.00423 2.03517 A9 2.12013 -0.00100 0.00000 -0.00396 -0.00395 2.11618 A10 2.10632 0.00036 0.00000 0.00081 0.00082 2.10714 A11 2.12935 -0.00339 0.00000 -0.01139 -0.01139 2.11796 A12 2.04751 0.00303 0.00000 0.01058 0.01058 2.05809 A13 2.10626 0.00041 0.00000 0.00095 0.00096 2.10722 A14 2.04757 0.00301 0.00000 0.01051 0.01051 2.05808 A15 2.12935 -0.00342 0.00000 -0.01147 -0.01147 2.11788 A16 2.13213 -0.00041 0.00000 -0.00033 -0.00033 2.13179 A17 2.03092 0.00140 0.00000 0.00426 0.00427 2.03518 A18 2.12014 -0.00099 0.00000 -0.00394 -0.00393 2.11621 A19 2.16080 -0.00349 0.00000 -0.00774 -0.00778 2.15301 A20 2.15429 -0.00445 0.00000 -0.01735 -0.01733 2.13696 A21 1.96807 0.00794 0.00000 0.02506 0.02507 1.99314 A22 2.16056 -0.00342 0.00000 -0.00749 -0.00753 2.15303 A23 2.15429 -0.00448 0.00000 -0.01744 -0.01743 2.13687 A24 1.96831 0.00790 0.00000 0.02490 0.02492 1.99322 A25 1.81811 0.00283 0.00000 0.00627 0.00632 1.82443 A26 1.81979 0.00301 0.00000 0.00721 0.00726 1.82704 A27 2.41726 -0.11699 0.00000 -0.28338 -0.28338 2.13388 A28 0.60872 0.00433 0.00000 0.01323 0.01317 0.62189 A29 1.53741 0.00108 0.00000 0.00374 0.00372 1.54114 A30 1.52105 0.00107 0.00000 0.00456 0.00457 1.52562 D1 -0.00318 0.00000 0.00000 -0.00005 -0.00005 -0.00323 D2 3.14086 0.00032 0.00000 0.00177 0.00181 -3.14052 D3 3.13541 -0.00025 0.00000 -0.00139 -0.00142 3.13399 D4 -0.00373 0.00007 0.00000 0.00043 0.00044 -0.00329 D5 0.00383 -0.00008 0.00000 -0.00034 -0.00035 0.00349 D6 -3.13594 -0.00013 0.00000 -0.00093 -0.00094 -3.13688 D7 -3.13484 0.00015 0.00000 0.00092 0.00092 -3.13392 D8 0.00857 0.00010 0.00000 0.00033 0.00033 0.00890 D9 0.00307 0.00114 0.00000 0.00764 0.00766 0.01073 D10 3.13717 0.00047 0.00000 0.00167 0.00173 3.13890 D11 3.14157 0.00089 0.00000 0.00628 0.00629 -3.13533 D12 -0.00751 0.00022 0.00000 0.00031 0.00035 -0.00716 D13 0.00069 0.00007 0.00000 0.00040 0.00040 0.00110 D14 3.13980 0.00013 0.00000 0.00096 0.00096 3.14076 D15 3.13990 -0.00023 0.00000 -0.00134 -0.00135 3.13856 D16 -0.00418 -0.00017 0.00000 -0.00078 -0.00079 -0.00497 D17 -0.00352 -0.00108 0.00000 -0.00767 -0.00769 -0.01121 D18 -3.13699 -0.00059 0.00000 -0.00268 -0.00273 -3.13972 D19 3.14059 -0.00075 0.00000 -0.00581 -0.00580 3.13479 D20 0.00713 -0.00026 0.00000 -0.00082 -0.00085 0.00628 D21 0.00143 -0.00008 0.00000 -0.00038 -0.00038 0.00105 D22 -3.14099 -0.00001 0.00000 0.00001 0.00001 -3.14098 D23 -3.13755 -0.00015 0.00000 -0.00098 -0.00098 -3.13853 D24 0.00322 -0.00008 0.00000 -0.00059 -0.00059 0.00263 D25 -0.00091 0.00000 0.00000 -0.00003 -0.00003 -0.00094 D26 3.14001 0.00006 0.00000 0.00039 0.00039 3.14040 D27 3.14146 -0.00006 0.00000 -0.00040 -0.00040 3.14107 D28 -0.00080 0.00000 0.00000 0.00003 0.00003 -0.00077 D29 -0.00182 0.00008 0.00000 0.00039 0.00039 -0.00143 D30 3.13786 0.00013 0.00000 0.00102 0.00102 3.13888 D31 3.14048 0.00001 0.00000 -0.00006 -0.00006 3.14042 D32 -0.00303 0.00007 0.00000 0.00057 0.00057 -0.00246 D33 -1.35308 0.00011 0.00000 -0.00260 -0.00258 -1.35566 D34 1.79528 0.00076 0.00000 0.00295 0.00306 1.79835 D35 1.33659 -0.00034 0.00000 0.00070 0.00068 1.33727 D36 -1.81236 -0.00083 0.00000 -0.00397 -0.00407 -1.81643 D37 1.93156 -0.00087 0.00000 -0.00662 -0.00662 1.92495 D38 0.39987 -0.00130 0.00000 -0.00953 -0.00955 0.39033 D39 -1.92789 0.00095 0.00000 0.00744 0.00743 -1.92046 D40 -0.34411 0.00100 0.00000 0.00654 0.00656 -0.33755 D41 -2.75931 0.00224 0.00000 0.00718 0.00715 -2.75216 D42 2.91483 -0.00207 0.00000 -0.00598 -0.00595 2.90888 Item Value Threshold Converged? Maximum Force 0.116990 0.000450 NO RMS Force 0.017696 0.000300 NO Maximum Displacement 0.716393 0.001800 NO RMS Displacement 0.082166 0.001200 NO Predicted change in Energy=-2.991839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960515 -0.745020 -1.018110 2 6 0 0.966132 0.751279 -1.022084 3 6 0 1.997992 1.418606 -0.219958 4 6 0 2.909475 0.728188 0.494155 5 6 0 2.905686 -0.728339 0.495870 6 6 0 1.989987 -1.415779 -0.215726 7 6 0 0.064836 -1.485919 -1.702613 8 6 0 0.078371 1.495023 -1.713402 9 1 0 1.994823 2.506816 -0.229542 10 1 0 3.668312 1.236091 1.084693 11 1 0 3.662333 -1.238788 1.087020 12 1 0 1.980994 -2.503996 -0.222451 13 1 0 -0.717548 -1.056589 -2.318757 14 1 0 -0.704928 1.068223 -2.330189 15 16 0 -2.103521 0.023227 0.942095 16 8 0 -3.123378 -0.013149 -0.064135 17 8 0 -2.405484 -0.056442 2.340077 18 1 0 0.097780 2.579460 -1.706580 19 1 0 0.076577 -2.570455 -1.690683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496315 0.000000 3 C 2.528771 1.467469 0.000000 4 C 2.873279 2.464973 1.348123 0.000000 5 C 2.464976 2.873207 2.438378 1.456533 0.000000 6 C 1.467499 2.528761 2.834399 2.438438 1.348127 7 C 1.348968 2.506094 3.790993 4.221378 3.671197 8 C 2.505874 1.348776 2.433344 3.671035 4.221130 9 H 3.502296 2.183630 1.088258 2.126933 3.438332 10 H 3.959640 3.460539 2.127297 1.087444 2.187990 11 H 3.460520 3.959568 3.397052 2.187985 1.087442 12 H 2.183678 3.502309 3.922639 3.438402 2.126969 13 H 2.145845 2.790077 4.231514 4.924754 4.599750 14 H 2.789821 2.145702 3.446973 4.599614 4.924508 15 S 3.717650 3.716292 4.485516 5.082100 5.084892 16 O 4.257215 4.269205 5.320022 6.103817 6.097107 17 O 4.804322 4.829527 5.302843 5.680832 5.662250 18 H 3.502923 2.136543 2.677394 4.021949 4.865867 19 H 2.136799 3.503177 4.665563 4.866197 4.022221 6 7 8 9 10 6 C 0.000000 7 C 2.433508 0.000000 8 C 3.790789 2.980992 0.000000 9 H 3.922622 4.672978 2.626472 0.000000 10 H 3.397099 5.306926 4.558954 2.478411 0.000000 11 H 2.127255 4.559069 5.306682 4.306214 2.474887 12 H 1.088275 2.626600 4.672800 5.010836 4.306265 13 H 3.447101 1.084473 2.740559 4.941623 6.006299 14 H 4.231287 2.740443 1.084501 3.710920 5.551111 15 S 4.490891 3.738151 3.738783 4.933292 5.899612 16 O 5.304418 3.875354 3.904594 5.707326 7.000533 17 O 5.263088 4.948659 5.000727 5.704028 6.335426 18 H 4.665300 4.065514 1.084632 2.405346 4.727002 19 H 2.677669 1.084665 4.065542 5.620790 5.923940 11 12 13 14 15 11 H 0.000000 12 H 2.478380 0.000000 13 H 5.551205 3.711013 0.000000 14 H 6.006045 4.941405 2.124880 0.000000 15 S 5.904130 4.942295 3.704063 3.708897 0.000000 16 O 6.990938 5.681900 3.458338 3.486153 1.433154 17 O 6.307654 5.638994 5.055112 5.095895 1.432439 18 H 5.923618 5.620557 3.776291 1.821281 4.289001 19 H 4.727220 2.405603 1.821237 3.776201 4.290866 16 17 18 19 16 O 0.000000 17 O 2.509479 0.000000 18 H 4.449168 5.439645 0.000000 19 H 4.407401 5.359843 5.149983 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 -1.122478 0.713254 0.784584 2 6 0 -1.134930 0.788640 -0.709779 3 6 0 -1.956390 -0.196549 -1.422571 4 6 0 -2.675542 -1.134501 -0.774110 5 6 0 -2.665552 -1.206178 0.680624 6 6 0 -1.936128 -0.336756 1.408286 7 6 0 -0.406059 1.549125 1.564187 8 6 0 -0.433810 1.701560 -1.412776 9 1 0 -1.959934 -0.133543 -2.508997 10 1 0 -3.279570 -1.858812 -1.315460 11 1 0 -3.263177 -1.980139 1.156397 12 1 0 -1.924516 -0.381107 2.495595 13 1 0 0.211165 2.349367 1.170830 14 1 0 0.187628 2.460972 -0.950986 15 16 0 2.308233 -0.446990 -0.055047 16 8 0 3.068328 0.764479 0.037316 17 8 0 2.925156 -1.739695 -0.040776 18 1 0 -0.455518 1.743227 -2.496390 19 1 0 -0.410329 1.482038 2.646767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4068183 0.5359400 0.5135522 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 639.1797189313 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.015769 -0.000525 -0.015356 Ang= -2.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.192936958 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004719495 -0.000717145 0.003518850 2 6 0.004692733 0.000755574 0.003433526 3 6 -0.003798225 0.001075837 -0.003186010 4 6 0.002283889 -0.004475849 0.001906966 5 6 0.002316341 0.004479805 0.001853020 6 6 -0.003815700 -0.001092929 -0.003190388 7 6 -0.005993861 -0.003291668 -0.004207625 8 6 -0.005801681 0.003331826 -0.004411505 9 1 0.000668912 -0.000750154 0.000580109 10 1 -0.001074132 0.001363870 -0.000909093 11 1 -0.001085070 -0.001362055 -0.000899366 12 1 0.000658794 0.000764586 0.000601752 13 1 0.000037296 0.001836633 0.000386584 14 1 0.000055302 -0.001831109 0.000371278 15 16 0.052209106 0.004544595 -0.016394499 16 8 -0.035022111 -0.001715639 -0.022973131 17 8 -0.017118666 -0.002933772 0.038846565 18 1 0.003026484 0.001232502 0.002339537 19 1 0.003041094 -0.001214908 0.002333429 ------------------------------------------------------------------- Cartesian Forces: Max 0.052209106 RMS 0.011034714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041683781 RMS 0.006675978 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-02 DEPred=-2.99D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0280D-01 Trust test= 9.34D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.00782 0.01263 0.01346 0.01473 Eigenvalues --- 0.01668 0.01724 0.01763 0.01994 0.02066 Eigenvalues --- 0.02091 0.02147 0.02230 0.02257 0.02442 Eigenvalues --- 0.05013 0.05180 0.05210 0.11180 0.15005 Eigenvalues --- 0.15826 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18013 0.21070 0.22000 0.22600 Eigenvalues --- 0.23292 0.24591 0.32039 0.33759 0.33935 Eigenvalues --- 0.34306 0.34783 0.34789 0.34914 0.34914 Eigenvalues --- 0.35010 0.35737 0.36007 0.36060 0.36668 Eigenvalues --- 0.53095 0.54103 0.54777 0.55540 1.04127 Eigenvalues --- 1.18690 RFO step: Lambda=-2.05159045D-03 EMin= 6.70464136D-03 Quartic linear search produced a step of 0.32845. Iteration 1 RMS(Cart)= 0.02312503 RMS(Int)= 0.00062654 Iteration 2 RMS(Cart)= 0.00076543 RMS(Int)= 0.00003759 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00003758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82762 0.00214 0.00528 0.00125 0.00649 2.83412 R2 2.77317 -0.00258 -0.00356 -0.00432 -0.00788 2.76529 R3 2.54918 0.00400 0.00337 0.00500 0.00836 2.55754 R4 2.77312 -0.00257 -0.00358 -0.00424 -0.00782 2.76529 R5 2.54882 0.00393 0.00325 0.00497 0.00820 2.55702 R6 2.54758 0.00189 0.00087 0.00324 0.00412 2.55170 R7 2.05651 -0.00076 -0.00120 -0.00110 -0.00231 2.05420 R8 2.75245 -0.00205 -0.00109 -0.00590 -0.00698 2.74547 R9 2.05497 -0.00061 -0.00105 -0.00076 -0.00180 2.05317 R10 2.54759 0.00189 0.00088 0.00322 0.00411 2.55170 R11 2.05497 -0.00060 -0.00104 -0.00075 -0.00180 2.05317 R12 2.05654 -0.00077 -0.00122 -0.00114 -0.00236 2.05418 R13 2.04936 0.00082 0.00201 -0.00007 0.00196 2.05132 R14 2.04972 0.00127 0.00294 0.00037 0.00331 2.05303 R15 2.04941 0.00082 0.00205 -0.00020 0.00186 2.05127 R16 2.04966 0.00130 0.00296 0.00044 0.00341 2.05306 R17 6.53531 -0.00015 0.00222 -0.05614 -0.05393 6.48138 R18 6.58787 0.00011 0.00331 -0.03314 -0.02980 6.55808 R19 2.70827 0.04078 0.01661 0.02498 0.04158 2.74985 R20 2.70692 0.04168 0.01683 0.02548 0.04231 2.74922 A1 2.04417 -0.00013 -0.00020 -0.00118 -0.00138 2.04279 A2 2.15361 0.00117 0.00385 0.00325 0.00705 2.16065 A3 2.08540 -0.00104 -0.00365 -0.00206 -0.00566 2.07974 A4 2.04421 -0.00014 -0.00018 -0.00124 -0.00141 2.04280 A5 2.15353 0.00117 0.00384 0.00316 0.00693 2.16046 A6 2.08544 -0.00103 -0.00366 -0.00191 -0.00552 2.07992 A7 2.13183 0.00031 -0.00009 0.00259 0.00249 2.13432 A8 2.03517 0.00075 0.00139 0.00364 0.00503 2.04020 A9 2.11618 -0.00106 -0.00130 -0.00623 -0.00752 2.10866 A10 2.10714 -0.00018 0.00027 -0.00138 -0.00111 2.10603 A11 2.11796 -0.00183 -0.00374 -0.00835 -0.01209 2.10586 A12 2.05809 0.00200 0.00347 0.00973 0.01320 2.07129 A13 2.10722 -0.00016 0.00031 -0.00138 -0.00106 2.10616 A14 2.05808 0.00200 0.00345 0.00975 0.01320 2.07128 A15 2.11788 -0.00183 -0.00377 -0.00837 -0.01213 2.10575 A16 2.13179 0.00030 -0.00011 0.00259 0.00247 2.13427 A17 2.03518 0.00076 0.00140 0.00365 0.00506 2.04024 A18 2.11621 -0.00106 -0.00129 -0.00624 -0.00753 2.10868 A19 2.15301 -0.00107 -0.00256 0.00048 -0.00210 2.15091 A20 2.13696 -0.00337 -0.00569 -0.01946 -0.02515 2.11181 A21 1.99314 0.00444 0.00823 0.01895 0.02719 2.02033 A22 2.15303 -0.00103 -0.00247 0.00016 -0.00235 2.15067 A23 2.13687 -0.00338 -0.00572 -0.01923 -0.02494 2.11192 A24 1.99322 0.00441 0.00818 0.01903 0.02722 2.02045 A25 1.82443 0.00090 0.00208 -0.00003 0.00214 1.82657 A26 1.82704 0.00106 0.00238 0.00208 0.00452 1.83157 A27 2.13388 -0.02315 -0.09308 0.02653 -0.06654 2.06734 A28 0.62189 0.00181 0.00433 0.00975 0.01409 0.63597 A29 1.54114 -0.00037 0.00122 -0.00817 -0.00702 1.53411 A30 1.52562 -0.00026 0.00150 -0.00143 0.00016 1.52578 D1 -0.00323 0.00001 -0.00002 0.00011 0.00010 -0.00313 D2 -3.14052 0.00015 0.00059 -0.00134 -0.00071 -3.14123 D3 3.13399 -0.00008 -0.00047 0.00148 0.00101 3.13500 D4 -0.00329 0.00006 0.00014 0.00003 0.00020 -0.00309 D5 0.00349 -0.00004 -0.00011 -0.00022 -0.00035 0.00314 D6 -3.13688 -0.00005 -0.00031 -0.00013 -0.00045 -3.13733 D7 -3.13392 0.00004 0.00030 -0.00155 -0.00124 -3.13516 D8 0.00890 0.00003 0.00011 -0.00147 -0.00135 0.00756 D9 0.01073 0.00052 0.00252 0.00204 0.00460 0.01533 D10 3.13890 0.00022 0.00057 -0.00125 -0.00059 3.13831 D11 -3.13533 0.00043 0.00206 0.00345 0.00554 -3.12979 D12 -0.00716 0.00012 0.00012 0.00015 0.00035 -0.00681 D13 0.00110 0.00003 0.00013 0.00002 0.00015 0.00125 D14 3.14076 0.00005 0.00032 -0.00060 -0.00028 3.14048 D15 3.13856 -0.00010 -0.00044 0.00142 0.00096 3.13951 D16 -0.00497 -0.00008 -0.00026 0.00080 0.00052 -0.00444 D17 -0.01121 -0.00047 -0.00252 -0.00350 -0.00602 -0.01723 D18 -3.13972 -0.00030 -0.00090 0.00075 -0.00022 -3.13993 D19 3.13479 -0.00033 -0.00191 -0.00499 -0.00686 3.12793 D20 0.00628 -0.00016 -0.00028 -0.00073 -0.00105 0.00522 D21 0.00105 -0.00004 -0.00012 -0.00004 -0.00018 0.00087 D22 -3.14098 -0.00004 0.00000 -0.00168 -0.00167 3.14053 D23 -3.13853 -0.00006 -0.00032 0.00060 0.00026 -3.13827 D24 0.00263 -0.00005 -0.00019 -0.00105 -0.00124 0.00139 D25 -0.00094 0.00000 -0.00001 -0.00007 -0.00008 -0.00102 D26 3.14040 0.00000 0.00013 -0.00128 -0.00115 3.13925 D27 3.14107 0.00000 -0.00013 0.00152 0.00139 -3.14072 D28 -0.00077 0.00000 0.00001 0.00031 0.00032 -0.00045 D29 -0.00143 0.00004 0.00013 0.00021 0.00034 -0.00109 D30 3.13888 0.00005 0.00033 0.00012 0.00046 3.13934 D31 3.14042 0.00004 -0.00002 0.00145 0.00143 -3.14133 D32 -0.00246 0.00005 0.00019 0.00137 0.00155 -0.00091 D33 -1.35566 0.00009 -0.00085 -0.00105 -0.00185 -1.35751 D34 1.79835 0.00042 0.00101 0.00226 0.00345 1.80179 D35 1.33727 -0.00032 0.00022 -0.00722 -0.00699 1.33028 D36 -1.81643 -0.00053 -0.00134 -0.01141 -0.01286 -1.82929 D37 1.92495 -0.00047 -0.00217 -0.00397 -0.00614 1.91881 D38 0.39033 -0.00057 -0.00314 -0.01312 -0.01620 0.37413 D39 -1.92046 0.00057 0.00244 0.00564 0.00806 -1.91240 D40 -0.33755 0.00018 0.00216 -0.00701 -0.00485 -0.34240 D41 -2.75216 0.00098 0.00235 0.00602 0.00836 -2.74379 D42 2.90888 -0.00084 -0.00195 -0.00402 -0.00596 2.90292 Item Value Threshold Converged? Maximum Force 0.041684 0.000450 NO RMS Force 0.006676 0.000300 NO Maximum Displacement 0.133439 0.001800 NO RMS Displacement 0.023487 0.001200 NO Predicted change in Energy=-3.079028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954548 -0.743413 -1.012634 2 6 0 0.965241 0.756272 -1.021743 3 6 0 2.001998 1.419058 -0.229795 4 6 0 2.917622 0.728081 0.482594 5 6 0 2.908880 -0.724717 0.489250 6 6 0 1.984310 -1.411261 -0.215832 7 6 0 0.054103 -1.493951 -1.689072 8 6 0 0.077709 1.510895 -1.710038 9 1 0 2.008171 2.506038 -0.238977 10 1 0 3.676726 1.247540 1.060855 11 1 0 3.661977 -1.247949 1.071950 12 1 0 1.976880 -2.498260 -0.214191 13 1 0 -0.729824 -1.068648 -2.307871 14 1 0 -0.709122 1.088886 -2.327359 15 16 0 -2.077643 0.008151 0.938485 16 8 0 -3.115186 -0.011599 -0.081616 17 8 0 -2.476097 -0.089413 2.334278 18 1 0 0.128235 2.595884 -1.685809 19 1 0 0.090428 -2.579156 -1.652795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499751 0.000000 3 C 2.527107 1.463329 0.000000 4 C 2.873092 2.464877 1.350301 0.000000 5 C 2.464836 2.873006 2.436233 1.452840 0.000000 6 C 1.463326 2.527092 2.830408 2.436320 1.350301 7 C 1.353394 2.517737 3.795972 4.225316 3.672405 8 C 2.517365 1.353115 2.429494 3.672266 4.224969 9 H 3.502514 2.182225 1.087037 2.123416 3.432109 10 H 3.958978 3.454086 2.121299 1.086491 2.192286 11 H 3.454015 3.958893 3.400440 2.192282 1.086492 12 H 2.182237 3.502503 3.917429 3.432168 2.123418 13 H 2.149541 2.803159 4.239095 4.931409 4.602428 14 H 2.802431 2.149129 3.443684 4.602096 4.930759 15 S 3.683191 3.696123 4.472025 5.067426 5.060071 16 O 4.238523 4.257152 5.315478 6.104115 6.092930 17 O 4.837237 4.880662 5.376177 5.761009 5.727627 18 H 3.505262 2.127377 2.648751 3.996415 4.846572 19 H 2.127548 3.505511 4.654540 4.846724 3.996370 6 7 8 9 10 6 C 0.000000 7 C 2.429603 0.000000 8 C 3.795626 3.005012 0.000000 9 H 3.917440 4.681994 2.623169 0.000000 10 H 3.400504 5.310487 4.549739 2.461190 0.000000 11 H 2.121231 4.549782 5.310146 4.306509 2.495557 12 H 1.087025 2.623162 4.681638 5.004457 4.306534 13 H 3.443913 1.085512 2.768313 4.955332 6.010884 14 H 4.238379 2.767845 1.085486 3.708550 5.544441 15 S 4.454957 3.701987 3.730745 4.931504 5.887599 16 O 5.289794 3.850412 3.894139 5.710695 7.001481 17 O 5.305240 4.956004 5.043748 5.785037 6.423883 18 H 4.654359 4.090508 1.086435 2.373932 4.685507 19 H 2.648704 1.086419 4.090472 5.615676 5.905001 11 12 13 14 15 11 H 0.000000 12 H 2.461095 0.000000 13 H 5.544660 3.708576 0.000000 14 H 6.010208 4.954563 2.157721 0.000000 15 S 5.876976 4.904071 3.676266 3.702239 0.000000 16 O 6.984928 5.668350 3.429797 3.470384 1.455160 17 O 6.372725 5.668001 5.055483 5.122640 1.454827 18 H 5.904880 5.615465 3.814711 1.839510 4.295251 19 H 4.685329 2.373779 1.839449 3.814295 4.255516 16 17 18 19 16 O 0.000000 17 O 2.500207 0.000000 18 H 4.460065 5.491307 0.000000 19 H 4.397375 5.355615 5.175283 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 -1.111441 0.655041 0.828602 2 6 0 -1.139283 0.828555 -0.660818 3 6 0 -1.971557 -0.102417 -1.423669 4 6 0 -2.690541 -1.079432 -0.830526 5 6 0 -2.665644 -1.245798 0.612542 6 6 0 -1.922183 -0.427340 1.387594 7 6 0 -0.384173 1.433109 1.663688 8 6 0 -0.442708 1.782890 -1.320324 9 1 0 -1.990799 0.026204 -2.502898 10 1 0 -3.300644 -1.755729 -1.422861 11 1 0 -3.258215 -2.041232 1.055948 12 1 0 -1.903461 -0.548384 2.467696 13 1 0 0.231046 2.259638 1.322085 14 1 0 0.184340 2.514206 -0.820057 15 16 0 2.281867 -0.446957 -0.086252 16 8 0 3.055578 0.776406 0.062899 17 8 0 2.993227 -1.714966 -0.137637 18 1 0 -0.497354 1.868754 -2.401980 19 1 0 -0.400028 1.268684 2.737475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4119370 0.5342413 0.5134425 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 638.0260326937 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= 4.80D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.030441 -0.001936 -0.001205 Ang= -3.50 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) = -858.196466914 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 0.001248672 0.000353349 0.000715048 2 6 0.001184115 -0.000355428 0.000727366 3 6 -0.001166817 -0.000009494 -0.000933772 4 6 0.000756539 -0.001700218 0.000596844 5 6 0.000769609 0.001726306 0.000590232 6 6 -0.001191301 0.000008155 -0.000964545 7 6 -0.002066334 -0.000690376 -0.001302644 8 6 -0.001869306 0.000747917 -0.001519543 9 1 0.000259635 0.000080577 0.000234129 10 1 -0.000185217 0.000498496 -0.000164277 11 1 -0.000193856 -0.000498768 -0.000155743 12 1 0.000262794 -0.000083963 0.000235852 13 1 0.000221733 0.000186422 0.000777466 14 1 0.000188405 -0.000177352 0.000762578 15 16 0.012843035 0.001045428 -0.003866584 16 8 -0.009111882 -0.000158251 -0.009427651 17 8 -0.003484305 -0.000956084 0.012503717 18 1 0.000760392 -0.000235611 0.000600748 19 1 0.000774091 0.000218893 0.000590778 ------------------------------------------------------------------- Cartesian Forces: Max 0.012843035 RMS 0.003122940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013014448 RMS 0.001936486 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-03 DEPred=-3.08D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9183D-01 Trust test= 1.15D+00 RLast= 1.31D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00777 0.01259 0.01349 0.01515 Eigenvalues --- 0.01663 0.01723 0.01761 0.01988 0.02056 Eigenvalues --- 0.02059 0.02136 0.02234 0.02246 0.02438 Eigenvalues --- 0.05024 0.05179 0.05187 0.11246 0.14771 Eigenvalues --- 0.15410 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.18040 0.21013 0.22000 0.22599 Eigenvalues --- 0.23315 0.24590 0.32041 0.33940 0.34319 Eigenvalues --- 0.34773 0.34788 0.34897 0.34914 0.34945 Eigenvalues --- 0.35465 0.35922 0.36008 0.36331 0.40615 Eigenvalues --- 0.53091 0.54151 0.54561 0.55215 0.82369 Eigenvalues --- 1.18686 RFO step: Lambda=-2.89907073D-04 EMin= 6.69415531D-03 Quartic linear search produced a step of 0.30845. Iteration 1 RMS(Cart)= 0.02045986 RMS(Int)= 0.00008315 Iteration 2 RMS(Cart)= 0.00010945 RMS(Int)= 0.00003514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 -0.00025 0.00200 -0.00276 -0.00080 2.83332 R2 2.76529 -0.00049 -0.00243 -0.00026 -0.00269 2.76259 R3 2.55754 0.00098 0.00258 0.00044 0.00301 2.56056 R4 2.76529 -0.00047 -0.00241 -0.00020 -0.00262 2.76267 R5 2.55702 0.00095 0.00253 0.00034 0.00284 2.55986 R6 2.55170 0.00074 0.00127 0.00088 0.00215 2.55385 R7 2.05420 0.00008 -0.00071 0.00075 0.00004 2.05424 R8 2.74547 -0.00095 -0.00215 -0.00174 -0.00389 2.74158 R9 2.05317 0.00002 -0.00056 0.00043 -0.00012 2.05305 R10 2.55170 0.00077 0.00127 0.00096 0.00223 2.55393 R11 2.05317 0.00002 -0.00055 0.00043 -0.00012 2.05305 R12 2.05418 0.00008 -0.00073 0.00077 0.00004 2.05422 R13 2.05132 -0.00038 0.00061 -0.00150 -0.00087 2.05045 R14 2.05303 -0.00017 0.00102 -0.00124 -0.00021 2.05282 R15 2.05127 -0.00037 0.00057 -0.00152 -0.00095 2.05033 R16 2.05306 -0.00019 0.00105 -0.00130 -0.00025 2.05281 R17 6.48138 -0.00043 -0.01664 -0.09213 -0.10878 6.37260 R18 6.55808 -0.00025 -0.00919 -0.05172 -0.06089 6.49719 R19 2.74985 0.01273 0.01283 0.00566 0.01849 2.76834 R20 2.74922 0.01301 0.01305 0.00575 0.01880 2.76803 A1 2.04279 -0.00005 -0.00043 -0.00014 -0.00056 2.04222 A2 2.16065 0.00015 0.00217 -0.00084 0.00129 2.16194 A3 2.07974 -0.00009 -0.00175 0.00097 -0.00074 2.07900 A4 2.04280 -0.00004 -0.00044 -0.00003 -0.00045 2.04236 A5 2.16046 0.00016 0.00214 -0.00088 0.00119 2.16165 A6 2.07992 -0.00012 -0.00170 0.00090 -0.00075 2.07917 A7 2.13432 0.00022 0.00077 0.00067 0.00143 2.13575 A8 2.04020 0.00025 0.00155 0.00126 0.00282 2.04302 A9 2.10866 -0.00047 -0.00232 -0.00193 -0.00425 2.10441 A10 2.10603 -0.00018 -0.00034 -0.00064 -0.00099 2.10505 A11 2.10586 -0.00048 -0.00373 -0.00165 -0.00538 2.10048 A12 2.07129 0.00066 0.00407 0.00229 0.00637 2.07766 A13 2.10616 -0.00016 -0.00033 -0.00053 -0.00086 2.10530 A14 2.07128 0.00065 0.00407 0.00225 0.00632 2.07760 A15 2.10575 -0.00049 -0.00374 -0.00172 -0.00546 2.10029 A16 2.13427 0.00021 0.00076 0.00067 0.00142 2.13569 A17 2.04024 0.00026 0.00156 0.00129 0.00285 2.04309 A18 2.10868 -0.00047 -0.00232 -0.00195 -0.00427 2.10440 A19 2.15091 -0.00003 -0.00065 0.00127 0.00061 2.15152 A20 2.11181 -0.00100 -0.00776 -0.00341 -0.01118 2.10063 A21 2.02033 0.00102 0.00839 0.00204 0.01042 2.03074 A22 2.15067 0.00000 -0.00073 0.00116 0.00037 2.15104 A23 2.11192 -0.00101 -0.00769 -0.00335 -0.01104 2.10089 A24 2.02045 0.00100 0.00840 0.00209 0.01049 2.03094 A25 1.82657 0.00049 0.00066 0.00162 0.00237 1.82893 A26 1.83157 0.00061 0.00140 0.00379 0.00523 1.83679 A27 2.06734 0.00021 -0.02053 0.01429 -0.00624 2.06110 A28 0.63597 0.00040 0.00435 0.00666 0.01106 0.64704 A29 1.53411 -0.00079 -0.00217 -0.00871 -0.01097 1.52314 A30 1.52578 -0.00066 0.00005 -0.00125 -0.00108 1.52470 D1 -0.00313 0.00000 0.00003 -0.00076 -0.00072 -0.00385 D2 -3.14123 0.00005 -0.00022 0.00128 0.00109 -3.14013 D3 3.13500 -0.00002 0.00031 -0.00404 -0.00374 3.13126 D4 -0.00309 0.00003 0.00006 -0.00200 -0.00193 -0.00502 D5 0.00314 -0.00002 -0.00011 -0.00049 -0.00061 0.00253 D6 -3.13733 -0.00002 -0.00014 -0.00101 -0.00116 -3.13849 D7 -3.13516 0.00001 -0.00038 0.00263 0.00225 -3.13291 D8 0.00756 0.00000 -0.00042 0.00212 0.00171 0.00926 D9 0.01533 0.00020 0.00142 0.00762 0.00908 0.02441 D10 3.13831 0.00001 -0.00018 0.00118 0.00107 3.13938 D11 -3.12979 0.00017 0.00171 0.00427 0.00600 -3.12380 D12 -0.00681 -0.00002 0.00011 -0.00217 -0.00201 -0.00882 D13 0.00125 0.00002 0.00005 0.00167 0.00172 0.00297 D14 3.14048 0.00002 -0.00009 0.00142 0.00134 -3.14137 D15 3.13951 -0.00003 0.00030 -0.00027 0.00000 3.13952 D16 -0.00444 -0.00002 0.00016 -0.00052 -0.00038 -0.00482 D17 -0.01723 -0.00014 -0.00186 -0.00841 -0.01026 -0.02749 D18 -3.13993 -0.00007 -0.00007 -0.00112 -0.00125 -3.14118 D19 3.12793 -0.00009 -0.00212 -0.00633 -0.00841 3.11952 D20 0.00522 -0.00002 -0.00033 0.00096 0.00060 0.00582 D21 0.00087 -0.00002 -0.00005 -0.00131 -0.00137 -0.00050 D22 3.14053 -0.00001 -0.00052 -0.00071 -0.00122 3.13931 D23 -3.13827 -0.00003 0.00008 -0.00105 -0.00099 -3.13925 D24 0.00139 -0.00002 -0.00038 -0.00045 -0.00084 0.00056 D25 -0.00102 0.00001 -0.00002 -0.00003 -0.00005 -0.00107 D26 3.13925 0.00001 -0.00036 0.00071 0.00036 3.13961 D27 -3.14072 0.00000 0.00043 -0.00062 -0.00019 -3.14091 D28 -0.00045 0.00000 0.00010 0.00012 0.00022 -0.00023 D29 -0.00109 0.00002 0.00011 0.00093 0.00104 -0.00004 D30 3.13934 0.00002 0.00014 0.00147 0.00161 3.14095 D31 -3.14133 0.00001 0.00044 0.00018 0.00062 -3.14071 D32 -0.00091 0.00001 0.00048 0.00072 0.00119 0.00029 D33 -1.35751 -0.00021 -0.00057 -0.01157 -0.01211 -1.36962 D34 1.80179 -0.00001 0.00106 -0.00539 -0.00419 1.79760 D35 1.33028 0.00000 -0.00216 -0.00256 -0.00472 1.32555 D36 -1.82929 -0.00008 -0.00397 -0.00955 -0.01361 -1.84290 D37 1.91881 -0.00027 -0.00189 0.00005 -0.00184 1.91697 D38 0.37413 -0.00023 -0.00500 -0.00963 -0.01454 0.35958 D39 -1.91240 0.00038 0.00249 0.00349 0.00597 -1.90643 D40 -0.34240 -0.00008 -0.00150 -0.00978 -0.01129 -0.35368 D41 -2.74379 0.00032 0.00258 0.00581 0.00838 -2.73541 D42 2.90292 -0.00011 -0.00184 -0.00109 -0.00292 2.90000 Item Value Threshold Converged? Maximum Force 0.013014 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.080426 0.001800 NO RMS Displacement 0.020460 0.001200 NO Predicted change in Energy=-3.002212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944815 -0.738207 -1.002858 2 6 0 0.963058 0.760921 -1.019120 3 6 0 2.005596 1.420955 -0.235060 4 6 0 2.923098 0.729232 0.476346 5 6 0 2.907355 -0.721406 0.489497 6 6 0 1.974269 -1.406139 -0.208350 7 6 0 0.035012 -1.489610 -1.668927 8 6 0 0.075091 1.518990 -1.706024 9 1 0 2.019266 2.507868 -0.246237 10 1 0 3.685186 1.253566 1.046096 11 1 0 3.658156 -1.251692 1.068654 12 1 0 1.963610 -2.493088 -0.198382 13 1 0 -0.746868 -1.065539 -2.290350 14 1 0 -0.711910 1.099877 -2.324221 15 16 0 -2.053218 -0.016310 0.909643 16 8 0 -3.099741 -0.013957 -0.115464 17 8 0 -2.461281 -0.131972 2.311669 18 1 0 0.141122 2.602928 -1.678296 19 1 0 0.076338 -2.573979 -1.618936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499327 0.000000 3 C 2.525223 1.461944 0.000000 4 C 2.873156 2.465600 1.351440 0.000000 5 C 2.465557 2.872893 2.434721 1.450783 0.000000 6 C 1.461901 2.525084 2.827394 2.434932 1.351480 7 C 1.354990 2.519605 3.796125 4.226878 3.674137 8 C 2.519086 1.354618 2.429031 3.673908 4.226276 9 H 3.501988 2.182830 1.087056 2.121930 3.429026 10 H 3.959167 3.452217 2.119057 1.086425 2.194389 11 H 3.452108 3.958910 3.402009 2.194356 1.086429 12 H 2.182827 3.501898 3.914440 3.429172 2.121954 13 H 2.150947 2.806391 4.240628 4.934011 4.604273 14 H 2.805225 2.150278 3.442749 4.603676 4.932865 15 S 3.628636 3.663623 4.455339 5.050476 5.028018 16 O 4.203623 4.233600 5.304502 6.097308 6.078788 17 O 4.791148 4.859785 5.371257 5.753401 5.699999 18 H 3.502188 2.122046 2.637471 3.986554 4.837621 19 H 2.122231 3.502514 4.647219 4.837918 3.986498 6 7 8 9 10 6 C 0.000000 7 C 2.429191 0.000000 8 C 3.795561 3.009096 0.000000 9 H 3.914449 4.684137 2.624628 0.000000 10 H 3.402191 5.312263 4.547241 2.453301 0.000000 11 H 2.118978 4.547321 5.311672 4.306877 2.505505 12 H 1.087047 2.624683 4.683615 5.001494 4.306968 13 H 3.443156 1.085053 2.774318 4.959751 6.012755 14 H 4.239408 2.773580 1.084986 3.709417 5.542302 15 S 4.404791 3.630474 3.705207 4.928758 5.878817 16 O 5.262355 3.797036 3.867735 5.707971 6.999362 17 O 5.258146 4.890788 5.029982 5.795424 6.426542 18 H 4.646912 4.093925 1.086302 2.363737 4.669420 19 H 2.637375 1.086306 4.093895 5.611099 5.897142 11 12 13 14 15 11 H 0.000000 12 H 2.453147 0.000000 13 H 5.542725 3.709571 0.000000 14 H 6.011568 4.958527 2.165963 0.000000 15 S 5.845618 4.847376 3.612117 3.674623 0.000000 16 O 6.971606 5.638306 3.372235 3.438164 1.464944 17 O 6.344002 5.608465 4.998934 5.105803 1.464776 18 H 5.896894 5.610792 3.823714 1.845006 4.286370 19 H 4.669154 2.363538 1.844954 3.823084 4.179760 16 17 18 19 16 O 0.000000 17 O 2.512475 0.000000 18 H 4.449014 5.492905 0.000000 19 H 4.347599 5.277553 5.177652 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 -1.080083 0.573601 0.882915 2 6 0 -1.130524 0.887448 -0.582328 3 6 0 -1.985387 0.041633 -1.413644 4 6 0 -2.708316 -0.979821 -0.903356 5 6 0 -2.661942 -1.281475 0.514963 6 6 0 -1.894141 -0.547135 1.350263 7 6 0 -0.326626 1.259017 1.776505 8 6 0 -0.432229 1.892366 -1.163286 9 1 0 -2.022254 0.268498 -2.476124 10 1 0 -3.334779 -1.586428 -1.551347 11 1 0 -3.254880 -2.107271 0.898122 12 1 0 -1.860477 -0.773521 2.412942 13 1 0 0.289275 2.110600 1.506667 14 1 0 0.205718 2.571935 -0.607945 15 16 0 2.253375 -0.441512 -0.129311 16 8 0 3.045733 0.768766 0.101893 17 8 0 2.964906 -1.712116 -0.286984 18 1 0 -0.511436 2.069917 -2.232049 19 1 0 -0.334795 0.983453 2.827247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196409 0.5396635 0.5189143 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 639.0224665109 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999011 -0.044226 -0.003409 0.002940 Ang= -5.10 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) = -858.196851001 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000193253 0.000376246 -0.000037161 2 6 0.000074286 -0.000412184 0.000015880 3 6 -0.000082718 -0.000014198 -0.000021319 4 6 0.000052725 -0.000130085 0.000016391 5 6 0.000028441 0.000173800 0.000028518 6 6 -0.000122438 0.000023412 -0.000078087 7 6 0.000069729 -0.000085525 -0.000164969 8 6 0.000319830 0.000043852 -0.000387957 9 1 0.000015575 0.000075159 0.000007594 10 1 0.000040299 0.000000992 0.000028293 11 1 0.000038905 -0.000005874 0.000031783 12 1 0.000033676 -0.000078819 -0.000001860 13 1 -0.000180002 -0.000149772 0.000805718 14 1 -0.000263059 0.000177216 0.000787646 15 16 0.000766747 0.000270827 -0.000476837 16 8 -0.000736265 0.000002254 -0.001737163 17 8 0.000114893 -0.000255379 0.001380175 18 1 -0.000200358 -0.000140165 -0.000079773 19 1 -0.000163519 0.000128242 -0.000116875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737163 RMS 0.000391332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001354511 RMS 0.000305638 Search for a local minimum. Step number 4 out of a maximum of 102 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 4 DE= -3.84D-04 DEPred=-3.00D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0751D-01 Trust test= 1.28D+00 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.00680 0.01258 0.01348 0.01541 Eigenvalues --- 0.01663 0.01721 0.01760 0.01985 0.02041 Eigenvalues --- 0.02051 0.02131 0.02230 0.02243 0.02436 Eigenvalues --- 0.04941 0.05151 0.05189 0.11254 0.14279 Eigenvalues --- 0.15881 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16100 0.18082 0.20702 0.22000 0.22623 Eigenvalues --- 0.23322 0.24589 0.32033 0.33939 0.34321 Eigenvalues --- 0.34746 0.34788 0.34867 0.34914 0.34931 Eigenvalues --- 0.35367 0.35909 0.36008 0.36446 0.38618 Eigenvalues --- 0.53084 0.54155 0.54435 0.55160 0.84147 Eigenvalues --- 1.18685 RFO step: Lambda=-6.05303382D-05 EMin= 5.97559693D-03 Quartic linear search produced a step of 0.22470. Iteration 1 RMS(Cart)= 0.01329680 RMS(Int)= 0.00003012 Iteration 2 RMS(Cart)= 0.00004830 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83332 -0.00019 -0.00018 -0.00086 -0.00106 2.83225 R2 2.76259 0.00000 -0.00061 -0.00003 -0.00063 2.76196 R3 2.56056 0.00020 0.00068 0.00013 0.00081 2.56137 R4 2.76267 0.00004 -0.00059 0.00014 -0.00045 2.76222 R5 2.55986 0.00017 0.00064 0.00016 0.00078 2.56064 R6 2.55385 0.00007 0.00048 0.00005 0.00053 2.55438 R7 2.05424 0.00008 0.00001 0.00016 0.00017 2.05441 R8 2.74158 -0.00013 -0.00087 -0.00007 -0.00094 2.74065 R9 2.05305 0.00004 -0.00003 0.00009 0.00006 2.05311 R10 2.55393 0.00011 0.00050 0.00012 0.00062 2.55455 R11 2.05305 0.00005 -0.00003 0.00010 0.00007 2.05312 R12 2.05422 0.00008 0.00001 0.00017 0.00018 2.05440 R13 2.05045 -0.00020 -0.00020 -0.00035 -0.00053 2.04992 R14 2.05282 -0.00014 -0.00005 -0.00027 -0.00032 2.05251 R15 2.05033 -0.00020 -0.00021 -0.00017 -0.00039 2.04994 R16 2.05281 -0.00015 -0.00006 -0.00031 -0.00036 2.05245 R17 6.37260 -0.00038 -0.02444 -0.05360 -0.07804 6.29456 R18 6.49719 -0.00031 -0.01368 -0.03767 -0.05134 6.44584 R19 2.76834 0.00126 0.00415 0.00046 0.00461 2.77296 R20 2.76803 0.00131 0.00422 0.00048 0.00471 2.77273 A1 2.04222 0.00000 -0.00013 0.00019 0.00006 2.04229 A2 2.16194 0.00003 0.00029 -0.00051 -0.00025 2.16169 A3 2.07900 -0.00003 -0.00017 0.00031 0.00017 2.07917 A4 2.04236 0.00003 -0.00010 0.00020 0.00011 2.04247 A5 2.16165 0.00005 0.00027 -0.00018 0.00004 2.16169 A6 2.07917 -0.00007 -0.00017 -0.00003 -0.00017 2.07900 A7 2.13575 0.00000 0.00032 -0.00021 0.00010 2.13585 A8 2.04302 0.00002 0.00063 0.00003 0.00066 2.04369 A9 2.10441 -0.00002 -0.00095 0.00018 -0.00077 2.10364 A10 2.10505 -0.00004 -0.00022 -0.00005 -0.00027 2.10477 A11 2.10048 0.00004 -0.00121 0.00044 -0.00077 2.09972 A12 2.07766 -0.00001 0.00143 -0.00039 0.00104 2.07870 A13 2.10530 0.00000 -0.00019 0.00012 -0.00008 2.10522 A14 2.07760 -0.00002 0.00142 -0.00044 0.00098 2.07858 A15 2.10029 0.00002 -0.00123 0.00033 -0.00090 2.09938 A16 2.13569 0.00000 0.00032 -0.00025 0.00006 2.13575 A17 2.04309 0.00002 0.00064 0.00011 0.00076 2.04385 A18 2.10440 -0.00003 -0.00096 0.00014 -0.00082 2.10359 A19 2.15152 0.00003 0.00014 -0.00006 0.00008 2.15160 A20 2.10063 0.00018 -0.00251 0.00182 -0.00070 2.09993 A21 2.03074 -0.00021 0.00234 -0.00184 0.00050 2.03124 A22 2.15104 0.00006 0.00008 0.00097 0.00101 2.15206 A23 2.10089 0.00017 -0.00248 0.00138 -0.00108 2.09980 A24 2.03094 -0.00023 0.00236 -0.00235 0.00003 2.03097 A25 1.82893 0.00078 0.00053 0.00416 0.00473 1.83367 A26 1.83679 0.00082 0.00117 0.00505 0.00623 1.84302 A27 2.06110 0.00135 -0.00140 0.00246 0.00106 2.06216 A28 0.64704 0.00014 0.00249 0.00448 0.00701 0.65404 A29 1.52314 -0.00073 -0.00247 -0.00501 -0.00751 1.51564 A30 1.52470 -0.00067 -0.00024 -0.00371 -0.00390 1.52080 D1 -0.00385 -0.00001 -0.00016 -0.00128 -0.00144 -0.00529 D2 -3.14013 -0.00002 0.00025 0.00017 0.00042 -3.13971 D3 3.13126 0.00001 -0.00084 -0.00362 -0.00446 3.12680 D4 -0.00502 -0.00001 -0.00043 -0.00217 -0.00259 -0.00762 D5 0.00253 0.00001 -0.00014 0.00049 0.00035 0.00288 D6 -3.13849 0.00002 -0.00026 0.00080 0.00054 -3.13795 D7 -3.13291 -0.00001 0.00051 0.00271 0.00322 -3.12968 D8 0.00926 0.00000 0.00038 0.00302 0.00341 0.01267 D9 0.02441 0.00002 0.00204 0.00489 0.00695 0.03135 D10 3.13938 -0.00008 0.00024 0.00132 0.00158 3.14097 D11 -3.12380 0.00004 0.00135 0.00251 0.00387 -3.11993 D12 -0.00882 -0.00006 -0.00045 -0.00106 -0.00150 -0.01031 D13 0.00297 0.00001 0.00039 0.00143 0.00182 0.00479 D14 -3.14137 0.00000 0.00030 0.00067 0.00097 -3.14039 D15 3.13952 0.00002 0.00000 0.00005 0.00004 3.13956 D16 -0.00482 0.00001 -0.00009 -0.00071 -0.00080 -0.00562 D17 -0.02749 0.00004 -0.00230 -0.00272 -0.00503 -0.03252 D18 -3.14118 0.00003 -0.00028 -0.00283 -0.00312 3.13888 D19 3.11952 0.00002 -0.00189 -0.00124 -0.00313 3.11639 D20 0.00582 0.00001 0.00013 -0.00135 -0.00122 0.00460 D21 -0.00050 0.00000 -0.00031 -0.00071 -0.00102 -0.00152 D22 3.13931 0.00000 -0.00027 -0.00056 -0.00084 3.13848 D23 -3.13925 0.00001 -0.00022 0.00008 -0.00015 -3.13940 D24 0.00056 0.00000 -0.00019 0.00022 0.00003 0.00059 D25 -0.00107 0.00000 -0.00001 -0.00018 -0.00019 -0.00127 D26 3.13961 0.00000 0.00008 0.00001 0.00009 3.13970 D27 -3.14091 0.00000 -0.00004 -0.00033 -0.00037 -3.14128 D28 -0.00023 0.00000 0.00005 -0.00013 -0.00008 -0.00031 D29 -0.00004 -0.00001 0.00023 0.00027 0.00050 0.00046 D30 3.14095 -0.00001 0.00036 -0.00005 0.00031 3.14126 D31 -3.14071 0.00000 0.00014 0.00007 0.00021 -3.14050 D32 0.00029 -0.00001 0.00027 -0.00025 0.00002 0.00030 D33 -1.36962 -0.00026 -0.00272 -0.00637 -0.00908 -1.37869 D34 1.79760 -0.00017 -0.00094 -0.00298 -0.00389 1.79371 D35 1.32555 0.00013 -0.00106 -0.00110 -0.00218 1.32338 D36 -1.84290 0.00015 -0.00306 -0.00094 -0.00403 -1.84694 D37 1.91697 -0.00025 -0.00041 0.00004 -0.00038 1.91659 D38 0.35958 -0.00010 -0.00327 -0.00031 -0.00354 0.35604 D39 -1.90643 0.00036 0.00134 0.00359 0.00494 -1.90149 D40 -0.35368 0.00003 -0.00254 0.00008 -0.00247 -0.35616 D41 -2.73541 0.00029 0.00188 0.00687 0.00877 -2.72664 D42 2.90000 0.00013 -0.00066 0.00225 0.00158 2.90158 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.046815 0.001800 NO RMS Displacement 0.013294 0.001200 NO Predicted change in Energy=-4.058903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940138 -0.735865 -0.995648 2 6 0 0.961879 0.762609 -1.015540 3 6 0 2.007836 1.422078 -0.236016 4 6 0 2.927161 0.729955 0.473181 5 6 0 2.908613 -0.720129 0.488934 6 6 0 1.970984 -1.404303 -0.203991 7 6 0 0.023362 -1.486555 -1.653781 8 6 0 0.072377 1.521462 -1.700401 9 1 0 2.023957 2.509030 -0.248721 10 1 0 3.692054 1.254783 1.038764 11 1 0 3.660229 -1.251832 1.065802 12 1 0 1.958688 -2.491303 -0.191354 13 1 0 -0.757826 -1.062237 -2.275418 14 1 0 -0.715824 1.103943 -2.317788 15 16 0 -2.040701 -0.025137 0.884975 16 8 0 -3.090498 -0.015910 -0.140237 17 8 0 -2.445740 -0.152556 2.289461 18 1 0 0.140329 2.605084 -1.672471 19 1 0 0.061934 -2.570679 -1.600069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498764 0.000000 3 C 2.524626 1.461705 0.000000 4 C 2.873038 2.465702 1.351721 0.000000 5 C 2.465588 2.872582 2.434338 1.450288 0.000000 6 C 1.461566 2.524364 2.826803 2.434727 1.351809 7 C 1.355416 2.519307 3.795832 4.227166 3.674685 8 C 2.518970 1.355030 2.429054 3.674334 4.226364 9 H 3.501701 2.183119 1.087146 2.121798 3.428443 10 H 3.959110 3.451992 2.118877 1.086457 2.194623 11 H 3.451766 3.958667 3.402194 2.194554 1.086467 12 H 2.183093 3.501551 3.913945 3.428710 2.121841 13 H 2.151142 2.806197 4.240268 4.934154 4.604503 14 H 2.806271 2.151057 3.442864 4.604423 4.933708 15 S 3.595453 3.639779 4.443164 5.041765 5.013539 16 O 4.182833 4.218295 5.298113 6.094654 6.072982 17 O 4.753563 4.834504 5.356477 5.739840 5.677423 18 H 3.501389 2.121607 2.636379 3.985770 4.836539 19 H 2.122054 3.501769 4.646427 4.837569 3.986483 6 7 8 9 10 6 C 0.000000 7 C 2.429380 0.000000 8 C 3.795268 3.008777 0.000000 9 H 3.913948 4.684152 2.625135 0.000000 10 H 3.402537 5.312629 4.547109 2.452203 0.000000 11 H 2.118766 4.547310 5.311847 4.306906 2.506962 12 H 1.087143 2.625585 4.683768 5.001089 4.307077 13 H 3.442996 1.084773 2.774055 4.959816 6.012804 14 H 4.240092 2.774524 1.084781 3.709678 5.542435 15 S 4.379677 3.583488 3.679842 4.922268 5.875911 16 O 5.248838 3.761614 3.847260 5.704800 7.000551 17 O 5.224139 4.839957 5.006222 5.788316 6.420075 18 H 4.645742 4.093353 1.086110 2.363122 4.667854 19 H 2.637032 1.086139 4.093385 5.610626 5.897064 11 12 13 14 15 11 H 0.000000 12 H 2.451932 0.000000 13 H 5.542463 3.710121 0.000000 14 H 6.012337 4.959893 2.167002 0.000000 15 S 5.834217 4.820330 3.565028 3.645245 0.000000 16 O 6.968095 5.623564 3.330939 3.410994 1.467385 17 O 6.323654 5.569845 4.951232 5.079188 1.467268 18 H 5.896069 5.610107 3.823542 1.844683 4.267960 19 H 4.668399 2.363991 1.844858 3.823987 4.132349 16 17 18 19 16 O 0.000000 17 O 2.517503 0.000000 18 H 4.433463 5.476243 0.000000 19 H 4.312283 5.221514 5.176863 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 -1.060364 0.524071 0.910683 2 6 0 -1.120950 0.917733 -0.534188 3 6 0 -1.991023 0.126487 -1.402224 4 6 0 -2.720822 -0.913754 -0.941310 5 6 0 -2.665374 -1.291934 0.457704 6 6 0 -1.881980 -0.611727 1.324306 7 6 0 -0.288330 1.150162 1.832165 8 6 0 -0.416628 1.945562 -1.066735 9 1 0 -2.034943 0.410337 -2.450741 10 1 0 -3.359049 -1.477380 -1.616131 11 1 0 -3.263472 -2.130970 0.802245 12 1 0 -1.841808 -0.896338 2.372763 13 1 0 0.331582 2.010542 1.603723 14 1 0 0.230760 2.590214 -0.481874 15 16 0 2.236375 -0.436140 -0.155521 16 8 0 3.041961 0.757136 0.127926 17 8 0 2.935445 -1.707591 -0.373670 18 1 0 -0.502391 2.179188 -2.123947 19 1 0 -0.289111 0.816688 2.865845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4275015 0.5433139 0.5228406 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 640.0543131065 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 -0.025812 -0.001955 0.002681 Ang= -2.98 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) = -858.196917926 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009008 0.000164357 -0.000100267 2 6 -0.000149585 -0.000185870 -0.000086696 3 6 0.000154962 0.000025443 0.000112666 4 6 -0.000103690 0.000193040 -0.000087346 5 6 -0.000117431 -0.000169141 -0.000083661 6 6 0.000120951 -0.000008522 0.000078964 7 6 0.000566359 -0.000007932 -0.000165099 8 6 0.000697598 -0.000067562 -0.000232528 9 1 -0.000040017 0.000005885 -0.000037571 10 1 0.000045741 -0.000087026 0.000041120 11 1 0.000051684 0.000081863 0.000036206 12 1 -0.000030295 -0.000004720 -0.000040289 13 1 -0.000413362 -0.000086793 0.000845243 14 1 -0.000395987 0.000071517 0.000820190 15 16 -0.001474249 0.000221065 0.000214932 16 8 0.000915177 -0.000062069 0.000323218 17 8 0.000584183 -0.000093227 -0.001349924 18 1 -0.000206941 -0.000000036 -0.000143916 19 1 -0.000196090 0.000009728 -0.000145243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474249 RMS 0.000384415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001445111 RMS 0.000307075 Search for a local minimum. Step number 5 out of a maximum of 102 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= -6.69D-05 DEPred=-4.06D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 8.4853D-01 2.9056D-01 Trust test= 1.65D+00 RLast= 9.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00672 0.01258 0.01344 0.01571 Eigenvalues --- 0.01665 0.01718 0.01760 0.01984 0.02034 Eigenvalues --- 0.02050 0.02131 0.02217 0.02244 0.02435 Eigenvalues --- 0.04671 0.05134 0.05182 0.11255 0.13263 Eigenvalues --- 0.15943 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16081 0.17250 0.19818 0.22000 0.22612 Eigenvalues --- 0.23323 0.24588 0.32005 0.33524 0.33939 Eigenvalues --- 0.34319 0.34787 0.34801 0.34914 0.34918 Eigenvalues --- 0.35000 0.35799 0.36007 0.36107 0.36979 Eigenvalues --- 0.53082 0.54149 0.54906 0.55515 1.18679 Eigenvalues --- 1.33439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.88756688D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34833 -1.34833 Iteration 1 RMS(Cart)= 0.03121016 RMS(Int)= 0.00019420 Iteration 2 RMS(Cart)= 0.00037304 RMS(Int)= 0.00006862 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83225 -0.00001 -0.00144 -0.00071 -0.00226 2.82999 R2 2.76196 0.00004 -0.00085 -0.00022 -0.00108 2.76088 R3 2.56137 0.00003 0.00109 0.00011 0.00120 2.56256 R4 2.76222 0.00008 -0.00061 0.00000 -0.00062 2.76160 R5 2.56064 -0.00004 0.00105 -0.00006 0.00089 2.56153 R6 2.55438 -0.00009 0.00072 -0.00007 0.00065 2.55503 R7 2.05441 0.00001 0.00023 -0.00006 0.00017 2.05457 R8 2.74065 0.00007 -0.00126 -0.00001 -0.00125 2.73940 R9 2.05311 0.00001 0.00008 -0.00001 0.00007 2.05318 R10 2.55455 -0.00007 0.00084 -0.00002 0.00083 2.55538 R11 2.05312 0.00001 0.00010 0.00001 0.00010 2.05323 R12 2.05440 0.00000 0.00024 -0.00007 0.00017 2.05457 R13 2.04992 0.00000 -0.00071 0.00031 -0.00031 2.04961 R14 2.05251 -0.00002 -0.00042 0.00001 -0.00041 2.05210 R15 2.04994 -0.00004 -0.00052 0.00029 -0.00025 2.04969 R16 2.05245 -0.00002 -0.00049 0.00007 -0.00042 2.05203 R17 6.29456 -0.00031 -0.10522 -0.07626 -0.18143 6.11314 R18 6.44584 -0.00027 -0.06923 -0.05608 -0.12530 6.32055 R19 2.77296 -0.00143 0.00622 -0.00035 0.00586 2.77882 R20 2.77273 -0.00145 0.00635 -0.00034 0.00601 2.77874 A1 2.04229 0.00000 0.00008 0.00022 0.00030 2.04259 A2 2.16169 0.00004 -0.00033 -0.00038 -0.00083 2.16086 A3 2.07917 -0.00004 0.00022 0.00015 0.00047 2.07964 A4 2.04247 0.00002 0.00015 0.00023 0.00044 2.04291 A5 2.16169 0.00006 0.00006 0.00002 -0.00015 2.16154 A6 2.07900 -0.00008 -0.00023 -0.00024 -0.00030 2.07870 A7 2.13585 -0.00004 0.00014 -0.00030 -0.00020 2.13565 A8 2.04369 -0.00004 0.00090 -0.00009 0.00082 2.04451 A9 2.10364 0.00008 -0.00104 0.00039 -0.00063 2.10301 A10 2.10477 0.00001 -0.00037 0.00002 -0.00036 2.10441 A11 2.09972 0.00010 -0.00104 0.00043 -0.00060 2.09911 A12 2.07870 -0.00012 0.00141 -0.00045 0.00096 2.07966 A13 2.10522 0.00004 -0.00010 0.00014 0.00004 2.10527 A14 2.07858 -0.00012 0.00132 -0.00046 0.00085 2.07943 A15 2.09938 0.00009 -0.00121 0.00033 -0.00089 2.09849 A16 2.13575 -0.00003 0.00009 -0.00030 -0.00024 2.13551 A17 2.04385 -0.00003 0.00102 -0.00003 0.00100 2.04485 A18 2.10359 0.00007 -0.00110 0.00033 -0.00076 2.10282 A19 2.15160 0.00000 0.00011 0.00044 0.00057 2.15217 A20 2.09993 0.00025 -0.00095 0.00073 -0.00026 2.09967 A21 2.03124 -0.00025 0.00067 -0.00131 -0.00070 2.03054 A22 2.15206 -0.00001 0.00137 0.00119 0.00236 2.15442 A23 2.09980 0.00026 -0.00146 0.00049 -0.00089 2.09892 A24 2.03097 -0.00025 0.00003 -0.00177 -0.00166 2.02931 A25 1.83367 0.00108 0.00638 0.01025 0.01678 1.85045 A26 1.84302 0.00107 0.00840 0.01080 0.01922 1.86224 A27 2.06216 0.00050 0.00143 0.00002 0.00145 2.06360 A28 0.65404 0.00009 0.00945 0.00714 0.01679 0.67084 A29 1.51564 -0.00060 -0.01012 -0.00609 -0.01626 1.49937 A30 1.52080 -0.00060 -0.00526 -0.00662 -0.01173 1.50907 D1 -0.00529 -0.00001 -0.00194 -0.00095 -0.00289 -0.00818 D2 -3.13971 -0.00007 0.00057 -0.00112 -0.00052 -3.14023 D3 3.12680 0.00005 -0.00601 -0.00218 -0.00822 3.11858 D4 -0.00762 -0.00002 -0.00350 -0.00235 -0.00584 -0.01346 D5 0.00288 0.00002 0.00047 0.00057 0.00104 0.00392 D6 -3.13795 0.00002 0.00072 0.00061 0.00133 -3.13662 D7 -3.12968 -0.00003 0.00435 0.00175 0.00611 -3.12357 D8 0.01267 -0.00003 0.00459 0.00179 0.00640 0.01907 D9 0.03135 -0.00007 0.00936 0.00596 0.01538 0.04673 D10 3.14097 -0.00013 0.00214 0.00050 0.00269 -3.13953 D11 -3.11993 -0.00001 0.00521 0.00471 0.00995 -3.10998 D12 -0.01031 -0.00008 -0.00202 -0.00075 -0.00275 -0.01306 D13 0.00479 -0.00001 0.00245 0.00066 0.00312 0.00791 D14 -3.14039 -0.00002 0.00131 0.00031 0.00163 -3.13877 D15 3.13956 0.00005 0.00006 0.00082 0.00086 3.14043 D16 -0.00562 0.00004 -0.00108 0.00047 -0.00063 -0.00625 D17 -0.03252 0.00009 -0.00678 -0.00430 -0.01114 -0.04365 D18 3.13888 0.00013 -0.00421 -0.00012 -0.00440 3.13448 D19 3.11639 0.00003 -0.00422 -0.00447 -0.00872 3.10767 D20 0.00460 0.00006 -0.00165 -0.00030 -0.00199 0.00262 D21 -0.00152 0.00002 -0.00137 0.00006 -0.00132 -0.00284 D22 3.13848 0.00000 -0.00113 -0.00019 -0.00132 3.13716 D23 -3.13940 0.00002 -0.00020 0.00042 0.00022 -3.13918 D24 0.00059 0.00001 0.00005 0.00018 0.00022 0.00081 D25 -0.00127 0.00000 -0.00026 -0.00049 -0.00075 -0.00202 D26 3.13970 -0.00001 0.00013 -0.00044 -0.00031 3.13939 D27 -3.14128 0.00001 -0.00050 -0.00025 -0.00075 3.14115 D28 -0.00031 0.00000 -0.00011 -0.00020 -0.00031 -0.00062 D29 0.00046 -0.00002 0.00068 0.00015 0.00083 0.00129 D30 3.14126 -0.00002 0.00042 0.00011 0.00053 -3.14139 D31 -3.14050 -0.00001 0.00028 0.00010 0.00038 -3.14012 D32 0.00030 -0.00001 0.00002 0.00005 0.00008 0.00038 D33 -1.37869 -0.00028 -0.01224 -0.00860 -0.02077 -1.39946 D34 1.79371 -0.00022 -0.00525 -0.00337 -0.00855 1.78517 D35 1.32338 0.00024 -0.00293 0.00021 -0.00286 1.32052 D36 -1.84694 0.00022 -0.00544 -0.00378 -0.00933 -1.85627 D37 1.91659 -0.00031 -0.00051 -0.00223 -0.00270 1.91389 D38 0.35604 -0.00011 -0.00478 0.00101 -0.00361 0.35243 D39 -1.90149 0.00036 0.00666 0.00618 0.01292 -1.88857 D40 -0.35616 0.00015 -0.00333 0.00467 0.00124 -0.35492 D41 -2.72664 0.00033 0.01182 0.01376 0.02573 -2.70091 D42 2.90158 0.00022 0.00213 0.00638 0.00837 2.90995 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.115636 0.001800 NO RMS Displacement 0.031128 0.001200 NO Predicted change in Energy=-7.390298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931008 -0.731339 -0.976577 2 6 0 0.959197 0.765722 -1.003432 3 6 0 2.015049 1.424394 -0.237309 4 6 0 2.940543 0.731359 0.463581 5 6 0 2.916988 -0.717933 0.484043 6 6 0 1.968078 -1.401075 -0.195268 7 6 0 -0.001684 -1.480027 -1.615657 8 6 0 0.064561 1.525651 -1.681314 9 1 0 2.035279 2.511318 -0.253571 10 1 0 3.713498 1.256074 1.018275 11 1 0 3.673210 -1.251427 1.053292 12 1 0 1.952435 -2.488062 -0.178194 13 1 0 -0.783372 -1.055401 -2.236167 14 1 0 -0.727355 1.111305 -2.295842 15 16 0 -2.023639 -0.037408 0.825470 16 8 0 -3.076051 -0.021837 -0.201429 17 8 0 -2.425602 -0.193926 2.231224 18 1 0 0.135877 2.608880 -1.655265 19 1 0 0.030933 -2.563828 -1.556179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497567 0.000000 3 C 2.523657 1.461375 0.000000 4 C 2.872589 2.465571 1.352066 0.000000 5 C 2.465301 2.871717 2.433805 1.449628 0.000000 6 C 1.460994 2.523089 2.826172 2.434552 1.352249 7 C 1.356050 2.518233 3.795091 4.227311 3.675347 8 C 2.518211 1.355503 2.428951 3.674608 4.225965 9 H 3.500997 2.183426 1.087234 2.121807 3.427762 10 H 3.958724 3.451655 2.118857 1.086495 2.194661 11 H 3.451164 3.957887 3.402229 2.194538 1.086522 12 H 2.183301 3.500664 3.913403 3.428251 2.121856 13 H 2.151902 2.805829 4.239809 4.934440 4.605007 14 H 2.808196 2.152722 3.443307 4.605676 4.935090 15 S 3.529710 3.589876 4.424631 5.036374 4.998948 16 O 4.142556 4.188876 5.292652 6.099913 6.072144 17 O 4.673932 4.779204 5.332167 5.725053 5.645396 18 H 3.499988 2.121314 2.635317 3.985065 4.835174 19 H 2.122284 3.500444 4.645648 4.837718 3.987373 6 7 8 9 10 6 C 0.000000 7 C 2.429754 0.000000 8 C 3.794395 3.007124 0.000000 9 H 3.913405 4.683517 2.625589 0.000000 10 H 3.402884 5.312855 4.546998 2.451459 0.000000 11 H 2.118672 4.547570 5.311551 4.306850 2.508069 12 H 1.087233 2.626979 4.683303 5.000634 4.307138 13 H 3.443144 1.084608 2.772847 4.959533 6.012999 14 H 4.241442 2.775653 1.084647 3.709859 5.543060 15 S 4.339965 3.482606 3.617692 4.912753 5.884302 16 O 5.229299 3.684846 3.801081 5.704847 7.015605 17 O 5.162315 4.725244 4.946292 5.778582 6.423574 18 H 4.644168 4.091412 1.085887 2.362624 4.666613 19 H 2.637538 1.085922 4.091531 5.609928 5.897521 11 12 13 14 15 11 H 0.000000 12 H 2.450896 0.000000 13 H 5.542571 3.711120 0.000000 14 H 6.013666 4.961970 2.168252 0.000000 15 S 5.829222 4.777260 3.456616 3.569661 0.000000 16 O 6.974148 5.600757 3.234933 3.344689 1.470488 17 O 6.300901 5.498689 4.837008 5.008193 1.470448 18 H 5.894996 5.608961 3.822228 1.843432 4.221421 19 H 4.668824 2.365746 1.844133 3.824749 4.034391 16 17 18 19 16 O 0.000000 17 O 2.523985 0.000000 18 H 4.398953 5.433387 0.000000 19 H 4.236792 5.098571 5.174721 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 -1.019544 0.387422 0.968525 2 6 0 -1.098406 0.979902 -0.404593 3 6 0 -2.005643 0.338665 -1.353990 4 6 0 -2.756133 -0.736664 -1.024577 5 6 0 -2.684522 -1.305947 0.306667 6 6 0 -1.864587 -0.772924 1.240566 7 6 0 -0.205705 0.855881 1.946832 8 6 0 -0.375775 2.054186 -0.805973 9 1 0 -2.062041 0.765949 -2.352151 10 1 0 -3.422792 -1.184234 -1.756506 11 1 0 -3.299424 -2.168921 0.546879 12 1 0 -1.812527 -1.201839 2.238262 13 1 0 0.427588 1.728327 1.827866 14 1 0 0.294497 2.601734 -0.152225 15 16 0 2.205395 -0.412566 -0.222542 16 8 0 3.038031 0.722040 0.203747 17 8 0 2.876603 -1.666521 -0.595764 18 1 0 -0.473960 2.432081 -1.819237 19 1 0 -0.192855 0.380666 2.923168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4512806 0.5491575 0.5299551 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.3238967618 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= 4.78D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997712 -0.067196 -0.004461 0.005974 Ang= -7.75 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) = -858.197029774 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132412 -0.000135215 -0.000092436 2 6 -0.000196395 0.000140948 -0.000182886 3 6 0.000335709 0.000054496 0.000251737 4 6 -0.000239679 0.000504930 -0.000182264 5 6 -0.000251945 -0.000504609 -0.000161968 6 6 0.000326671 -0.000050039 0.000242658 7 6 0.001077832 -0.000073220 -0.000595645 8 6 0.001008386 0.000007760 -0.000414544 9 1 -0.000099471 -0.000076453 -0.000078012 10 1 0.000040556 -0.000167175 0.000037660 11 1 0.000051278 0.000163504 0.000022535 12 1 -0.000103909 0.000081679 -0.000074006 13 1 -0.000679040 0.000025559 0.001132779 14 1 -0.000541464 -0.000160986 0.001051302 15 16 -0.003972801 0.000230783 0.001131864 16 8 0.002673109 -0.000201342 0.002772808 17 8 0.001008720 0.000135624 -0.004629257 18 1 -0.000143453 0.000177223 -0.000129672 19 1 -0.000161692 -0.000153466 -0.000102654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629257 RMS 0.001040798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004715543 RMS 0.000758497 Search for a local minimum. Step number 6 out of a maximum of 102 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 DE= -1.12D-04 DEPred=-7.39D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8645D-01 Trust test= 1.51D+00 RLast= 2.29D-01 DXMaxT set to 6.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00668 0.01260 0.01342 0.01621 Eigenvalues --- 0.01676 0.01717 0.01760 0.01983 0.02035 Eigenvalues --- 0.02049 0.02132 0.02212 0.02245 0.02434 Eigenvalues --- 0.04461 0.05153 0.05173 0.11254 0.12569 Eigenvalues --- 0.15316 0.15906 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.17168 0.19761 0.22001 0.22593 Eigenvalues --- 0.23324 0.24588 0.32019 0.33938 0.34315 Eigenvalues --- 0.34561 0.34788 0.34845 0.34910 0.34914 Eigenvalues --- 0.34975 0.35872 0.36007 0.36184 0.38537 Eigenvalues --- 0.53080 0.54134 0.54966 0.55415 1.18671 Eigenvalues --- 1.52864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.41731611D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.95871 -3.70498 1.74627 Iteration 1 RMS(Cart)= 0.05257854 RMS(Int)= 0.01334539 Iteration 2 RMS(Cart)= 0.01665287 RMS(Int)= 0.00023223 Iteration 3 RMS(Cart)= 0.00003989 RMS(Int)= 0.00023075 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82999 0.00033 -0.00257 -0.00082 -0.00376 2.82624 R2 2.76088 0.00005 -0.00101 -0.00053 -0.00155 2.75933 R3 2.56256 -0.00002 0.00094 0.00086 0.00184 2.56441 R4 2.76160 0.00006 -0.00044 -0.00025 -0.00074 2.76086 R5 2.56153 -0.00010 0.00039 0.00079 0.00082 2.56235 R6 2.55503 -0.00024 0.00035 0.00019 0.00056 2.55559 R7 2.05457 -0.00008 0.00003 0.00010 0.00013 2.05470 R8 2.73940 0.00027 -0.00081 -0.00041 -0.00115 2.73825 R9 2.05318 -0.00003 0.00003 0.00005 0.00009 2.05326 R10 2.55538 -0.00025 0.00054 0.00030 0.00090 2.55627 R11 2.05323 -0.00003 0.00008 0.00005 0.00013 2.05336 R12 2.05457 -0.00008 0.00002 0.00011 0.00013 2.05470 R13 2.04961 0.00017 0.00032 -0.00042 0.00022 2.04984 R14 2.05210 0.00014 -0.00025 -0.00009 -0.00034 2.05176 R15 2.04969 0.00013 0.00018 -0.00005 0.00002 2.04971 R16 2.05203 0.00016 -0.00019 -0.00012 -0.00031 2.05172 R17 6.11314 -0.00013 -0.21909 -0.10211 -0.32097 5.79217 R18 6.32055 -0.00015 -0.15576 -0.07401 -0.22979 6.09075 R19 2.77882 -0.00457 0.00343 0.00024 0.00367 2.78249 R20 2.77874 -0.00472 0.00355 0.00015 0.00370 2.78245 A1 2.04259 0.00000 0.00049 0.00026 0.00075 2.04334 A2 2.16086 0.00009 -0.00119 -0.00033 -0.00189 2.15897 A3 2.07964 -0.00009 0.00063 -0.00001 0.00094 2.08058 A4 2.04291 -0.00001 0.00065 0.00016 0.00102 2.04392 A5 2.16154 0.00008 -0.00037 0.00016 -0.00100 2.16054 A6 2.07870 -0.00007 -0.00030 -0.00037 -0.00009 2.07860 A7 2.13565 -0.00007 -0.00058 -0.00018 -0.00090 2.13474 A8 2.04451 -0.00009 0.00045 0.00005 0.00057 2.04508 A9 2.10301 0.00017 0.00012 0.00013 0.00032 2.10334 A10 2.10441 0.00008 -0.00022 -0.00009 -0.00033 2.10408 A11 2.09911 0.00014 0.00016 0.00028 0.00045 2.09956 A12 2.07966 -0.00022 0.00006 -0.00019 -0.00012 2.07954 A13 2.10527 0.00007 0.00021 0.00011 0.00034 2.10561 A14 2.07943 -0.00021 -0.00004 -0.00022 -0.00026 2.07917 A15 2.09849 0.00014 -0.00017 0.00010 -0.00008 2.09841 A16 2.13551 -0.00007 -0.00058 -0.00028 -0.00093 2.13458 A17 2.04485 -0.00010 0.00064 0.00014 0.00082 2.04566 A18 2.10282 0.00016 -0.00006 0.00014 0.00012 2.10294 A19 2.15217 -0.00010 0.00098 0.00050 0.00160 2.15377 A20 2.09967 0.00024 0.00071 0.00035 0.00092 2.10059 A21 2.03054 -0.00015 -0.00223 -0.00103 -0.00342 2.02712 A22 2.15442 -0.00019 0.00286 0.00170 0.00383 2.15826 A23 2.09892 0.00030 0.00016 -0.00015 0.00035 2.09926 A24 2.02931 -0.00011 -0.00329 -0.00160 -0.00457 2.02474 A25 1.85045 0.00178 0.02461 0.02118 0.04636 1.89681 A26 1.86224 0.00170 0.02677 0.02169 0.04851 1.91075 A27 2.06360 -0.00089 0.00098 0.00044 0.00143 2.06503 A28 0.67084 0.00006 0.02065 0.01050 0.03163 0.70247 A29 1.49937 -0.00025 -0.01874 -0.00724 -0.02587 1.47350 A30 1.50907 -0.00035 -0.01616 -0.00931 -0.02525 1.48382 D1 -0.00818 0.00000 -0.00315 -0.00178 -0.00496 -0.01314 D2 -3.14023 -0.00012 -0.00176 0.00404 0.00236 -3.13787 D3 3.11858 0.00009 -0.00831 -0.00779 -0.01621 3.10238 D4 -0.01346 -0.00002 -0.00692 -0.00197 -0.00889 -0.02236 D5 0.00392 0.00003 0.00142 -0.00023 0.00118 0.00510 D6 -3.13662 0.00003 0.00167 0.00001 0.00166 -3.13497 D7 -3.12357 -0.00006 0.00635 0.00550 0.01193 -3.11164 D8 0.01907 -0.00007 0.00659 0.00573 0.01241 0.03148 D9 0.04673 -0.00025 0.01799 0.00880 0.02697 0.07370 D10 -3.13953 -0.00022 0.00249 0.00380 0.00644 -3.13309 D11 -3.10998 -0.00015 0.01273 0.00267 0.01549 -3.09449 D12 -0.01306 -0.00012 -0.00277 -0.00233 -0.00504 -0.01810 D13 0.00791 -0.00003 0.00294 0.00306 0.00604 0.01395 D14 -3.13877 -0.00003 0.00149 0.00179 0.00332 -3.13544 D15 3.14043 0.00008 0.00162 -0.00247 -0.00092 3.13951 D16 -0.00625 0.00008 0.00017 -0.00374 -0.00364 -0.00989 D17 -0.04365 0.00020 -0.01303 -0.00810 -0.02136 -0.06501 D18 3.13448 0.00026 -0.00317 -0.00630 -0.00974 3.12474 D19 3.10767 0.00008 -0.01161 -0.00217 -0.01391 3.09376 D20 0.00262 0.00015 -0.00176 -0.00037 -0.00229 0.00032 D21 -0.00284 0.00003 -0.00081 -0.00224 -0.00308 -0.00592 D22 3.13716 0.00001 -0.00112 -0.00143 -0.00256 3.13460 D23 -3.13918 0.00004 0.00068 -0.00093 -0.00027 -3.13945 D24 0.00081 0.00001 0.00037 -0.00012 0.00025 0.00106 D25 -0.00202 0.00000 -0.00114 0.00006 -0.00108 -0.00310 D26 3.13939 -0.00003 -0.00076 0.00045 -0.00029 3.13910 D27 3.14115 0.00002 -0.00083 -0.00074 -0.00159 3.13956 D28 -0.00062 0.00000 -0.00046 -0.00035 -0.00081 -0.00143 D29 0.00129 -0.00003 0.00076 0.00116 0.00195 0.00324 D30 -3.14139 -0.00003 0.00050 0.00091 0.00145 -3.13993 D31 -3.14012 -0.00001 0.00038 0.00076 0.00115 -3.13897 D32 0.00038 0.00000 0.00013 0.00052 0.00066 0.00105 D33 -1.39946 -0.00035 -0.02483 -0.01523 -0.03982 -1.43928 D34 1.78517 -0.00038 -0.00994 -0.01044 -0.02018 1.76499 D35 1.32052 0.00046 -0.00180 0.00324 0.00089 1.32141 D36 -1.85627 0.00040 -0.01124 0.00153 -0.01018 -1.86645 D37 1.91389 -0.00042 -0.00463 -0.00447 -0.00887 1.90502 D38 0.35243 -0.00017 -0.00088 0.00203 0.00158 0.35401 D39 -1.88857 0.00038 0.01669 0.01187 0.02892 -1.85965 D40 -0.35492 0.00041 0.00674 0.01178 0.01813 -0.33679 D41 -2.70091 0.00047 0.03507 0.02571 0.06120 -2.63971 D42 2.90995 0.00040 0.01364 0.01477 0.02800 2.93796 Item Value Threshold Converged? Maximum Force 0.004716 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.223302 0.001800 NO RMS Displacement 0.059104 0.001200 NO Predicted change in Energy=-7.311494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921395 -0.724612 -0.941299 2 6 0 0.958675 0.770036 -0.978697 3 6 0 2.034010 1.427839 -0.240171 4 6 0 2.973919 0.733086 0.440100 5 6 0 2.943442 -0.715356 0.467339 6 6 0 1.973115 -1.396909 -0.183667 7 6 0 -0.041461 -1.469024 -1.541528 8 6 0 0.049160 1.530833 -1.636372 9 1 0 2.058691 2.514644 -0.261787 10 1 0 3.763284 1.255944 0.973104 11 1 0 3.711526 -1.250251 1.019261 12 1 0 1.951740 -2.483747 -0.160298 13 1 0 -0.828923 -1.044456 -2.154944 14 1 0 -0.752270 1.121026 -2.241559 15 16 0 -2.022759 -0.042922 0.718669 16 8 0 -3.066792 -0.035409 -0.319595 17 8 0 -2.429850 -0.259752 2.116970 18 1 0 0.121927 2.613858 -1.612809 19 1 0 -0.019876 -2.552388 -1.473036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495580 0.000000 3 C 2.522406 1.460983 0.000000 4 C 2.871585 2.464865 1.352361 0.000000 5 C 2.464350 2.869967 2.433295 1.449019 0.000000 6 C 1.460173 2.521272 2.825969 2.434661 1.352722 7 C 1.357025 2.516036 3.793801 4.227134 3.676032 8 C 2.516138 1.355937 2.428912 3.674555 4.224670 9 H 3.499708 2.183496 1.087301 2.122319 3.427436 10 H 3.957761 3.451300 2.119428 1.086541 2.194075 11 H 3.450351 3.956208 3.401822 2.193882 1.086592 12 H 2.183147 3.499009 3.913266 3.428315 2.122406 13 H 2.153799 2.805610 4.239692 4.935132 4.606020 14 H 2.810375 2.155307 3.444277 4.607199 4.936468 15 S 3.447932 3.525748 4.420395 5.064246 5.017817 16 O 4.094771 4.157829 5.307126 6.136605 6.099550 17 O 4.560696 4.703799 5.322606 5.744419 5.639250 18 H 3.497921 2.121774 2.635686 3.985674 4.834422 19 H 2.123559 3.498633 4.645493 4.839137 3.990112 6 7 8 9 10 6 C 0.000000 7 C 2.430536 0.000000 8 C 3.792575 3.002724 0.000000 9 H 3.913269 4.681665 2.625944 0.000000 10 H 3.403007 5.312712 4.547488 2.452533 0.000000 11 H 2.119108 4.548672 5.310343 4.306667 2.507154 12 H 1.087300 2.628747 4.681395 5.000566 4.307155 13 H 3.444064 1.084727 2.769849 4.958786 6.013726 14 H 4.242952 2.775545 1.084659 3.709875 5.544591 15 S 4.314452 3.326830 3.509384 4.915351 5.935494 16 O 5.222339 3.563846 3.727758 5.725094 7.070262 17 O 5.096289 4.533360 4.841412 5.788157 6.477706 18 H 4.642800 4.086771 1.085722 2.363506 4.668015 19 H 2.640003 1.085742 4.087070 5.609134 5.899093 11 12 13 14 15 11 H 0.000000 12 H 2.451473 0.000000 13 H 5.543790 3.712447 0.000000 14 H 6.015096 4.963639 2.168569 0.000000 15 S 5.867710 4.746246 3.268939 3.425181 0.000000 16 O 7.015267 5.586180 3.065084 3.223088 1.472431 17 O 6.316847 5.415759 4.629037 4.870071 1.472408 18 H 5.894434 5.607458 3.818545 1.840678 4.134483 19 H 4.672308 2.369655 1.842123 3.823742 3.887484 16 17 18 19 16 O 0.000000 17 O 2.528413 0.000000 18 H 4.342689 5.355413 0.000000 19 H 4.116954 4.894109 5.170082 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 -0.964736 0.069865 1.021336 2 6 0 -1.066937 1.045992 -0.107154 3 6 0 -2.037794 0.749596 -1.157895 4 6 0 -2.830342 -0.345595 -1.121772 5 6 0 -2.738294 -1.285567 -0.022846 6 6 0 -1.856312 -1.085878 0.983180 7 6 0 -0.079621 0.189973 2.042933 8 6 0 -0.303449 2.161769 -0.210568 9 1 0 -2.108835 1.455507 -1.981828 10 1 0 -3.546043 -0.530767 -1.918047 11 1 0 -3.387892 -2.156578 -0.016060 12 1 0 -1.788256 -1.793620 1.805791 13 1 0 0.583802 1.039951 2.161430 14 1 0 0.408281 2.475393 0.545451 15 16 0 2.174697 -0.319177 -0.350101 16 8 0 3.040941 0.623623 0.377087 17 8 0 2.805353 -1.455131 -1.042827 18 1 0 -0.414666 2.824063 -1.063674 19 1 0 -0.046982 -0.555966 2.831188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5058167 0.5528983 0.5360355 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 645.6038729060 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= 4.78D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989105 -0.146762 -0.008168 0.008092 Ang= -16.93 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) = -858.197258615 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052812 -0.000416738 0.000229524 2 6 -0.000092646 0.000448545 0.000047595 3 6 0.000329019 0.000074734 0.000137166 4 6 -0.000230188 0.000478509 -0.000130219 5 6 -0.000211162 -0.000503476 -0.000158548 6 6 0.000298777 -0.000094818 0.000166924 7 6 0.001258764 -0.000484275 -0.001646295 8 6 0.001062874 0.000494178 -0.001190546 9 1 -0.000106755 -0.000163275 -0.000082038 10 1 -0.000018181 -0.000159838 0.000001661 11 1 -0.000006345 0.000161563 -0.000014598 12 1 -0.000124555 0.000179402 -0.000065628 13 1 -0.000749946 0.000206410 0.001696497 14 1 -0.000630261 -0.000536473 0.001502738 15 16 -0.004707260 0.000338780 0.001654340 16 8 0.002883052 -0.000343568 0.004038278 17 8 0.000919200 0.000293860 -0.006226912 18 1 0.000121558 0.000338374 -0.000019544 19 1 0.000056868 -0.000311895 0.000059605 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226912 RMS 0.001356629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006211147 RMS 0.001058138 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.29D-04 DEPred=-7.31D-05 R= 3.13D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 1.1545D+00 1.2484D+00 Trust test= 3.13D+00 RLast= 4.16D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00659 0.01263 0.01338 0.01648 Eigenvalues --- 0.01709 0.01746 0.01764 0.01983 0.02038 Eigenvalues --- 0.02050 0.02134 0.02209 0.02249 0.02435 Eigenvalues --- 0.04142 0.05029 0.05107 0.11223 0.11489 Eigenvalues --- 0.14898 0.15955 0.15986 0.16000 0.16000 Eigenvalues --- 0.16002 0.17100 0.20160 0.22001 0.22571 Eigenvalues --- 0.23314 0.24586 0.31999 0.33935 0.34310 Eigenvalues --- 0.34700 0.34788 0.34886 0.34914 0.34952 Eigenvalues --- 0.35080 0.35876 0.36007 0.36231 0.39531 Eigenvalues --- 0.53076 0.54094 0.54954 0.55265 1.13615 Eigenvalues --- 1.18757 RFO step: Lambda=-3.55464250D-04 EMin= 4.83309927D-04 Quartic linear search produced a step of 0.77900. Iteration 1 RMS(Cart)= 0.08744893 RMS(Int)= 0.02743385 Iteration 2 RMS(Cart)= 0.02899521 RMS(Int)= 0.00305816 Iteration 3 RMS(Cart)= 0.00405777 RMS(Int)= 0.00066746 Iteration 4 RMS(Cart)= 0.00000714 RMS(Int)= 0.00066746 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82624 0.00076 -0.00293 -0.00143 -0.00532 2.82092 R2 2.75933 -0.00009 -0.00121 -0.00116 -0.00242 2.75690 R3 2.56441 0.00019 0.00144 0.00165 0.00333 2.56773 R4 2.76086 -0.00007 -0.00058 -0.00042 -0.00115 2.75971 R5 2.56235 0.00011 0.00064 0.00074 0.00032 2.56267 R6 2.55559 -0.00025 0.00043 0.00004 0.00054 2.55613 R7 2.05470 -0.00016 0.00010 -0.00010 0.00000 2.05470 R8 2.73825 0.00027 -0.00090 -0.00055 -0.00123 2.73702 R9 2.05326 -0.00009 0.00007 -0.00002 0.00004 2.05331 R10 2.55627 -0.00028 0.00070 0.00027 0.00113 2.55741 R11 2.05336 -0.00009 0.00010 0.00001 0.00011 2.05347 R12 2.05470 -0.00018 0.00010 -0.00013 -0.00003 2.05467 R13 2.04984 0.00024 0.00018 0.00020 0.00136 2.05120 R14 2.05176 0.00032 -0.00026 0.00016 -0.00011 2.05165 R15 2.04971 0.00028 0.00002 0.00044 0.00004 2.04975 R16 2.05172 0.00035 -0.00024 0.00020 -0.00004 2.05168 R17 5.79217 0.00025 -0.25003 -0.17208 -0.42142 5.37075 R18 6.09075 0.00014 -0.17901 -0.12400 -0.30314 5.78762 R19 2.78249 -0.00591 0.00286 -0.00252 0.00034 2.78283 R20 2.78245 -0.00621 0.00289 -0.00275 0.00013 2.78258 A1 2.04334 -0.00003 0.00059 0.00051 0.00108 2.04442 A2 2.15897 0.00022 -0.00147 -0.00012 -0.00262 2.15636 A3 2.08058 -0.00018 0.00073 -0.00048 0.00117 2.08175 A4 2.04392 -0.00007 0.00079 0.00044 0.00183 2.04576 A5 2.16054 0.00015 -0.00078 0.00052 -0.00262 2.15791 A6 2.07860 -0.00008 -0.00007 -0.00099 0.00065 2.07925 A7 2.13474 -0.00006 -0.00070 -0.00059 -0.00172 2.13303 A8 2.04508 -0.00011 0.00044 -0.00036 0.00029 2.04537 A9 2.10334 0.00017 0.00025 0.00094 0.00140 2.10473 A10 2.10408 0.00011 -0.00026 -0.00008 -0.00038 2.10370 A11 2.09956 0.00008 0.00035 0.00126 0.00163 2.10119 A12 2.07954 -0.00019 -0.00009 -0.00118 -0.00125 2.07829 A13 2.10561 0.00009 0.00027 0.00036 0.00069 2.10630 A14 2.07917 -0.00018 -0.00020 -0.00125 -0.00148 2.07768 A15 2.09841 0.00009 -0.00006 0.00088 0.00079 2.09920 A16 2.13458 -0.00005 -0.00073 -0.00067 -0.00161 2.13297 A17 2.04566 -0.00012 0.00064 -0.00017 0.00057 2.04623 A18 2.10294 0.00017 0.00009 0.00085 0.00104 2.10398 A19 2.15377 -0.00030 0.00124 0.00172 0.00338 2.15715 A20 2.10059 0.00007 0.00072 0.00078 0.00111 2.10170 A21 2.02712 0.00024 -0.00266 -0.00312 -0.00623 2.02089 A22 2.15826 -0.00055 0.00299 0.00306 0.00373 2.16199 A23 2.09926 0.00019 0.00027 0.00047 0.00187 2.10113 A24 2.02474 0.00035 -0.00356 -0.00382 -0.00635 2.01839 A25 1.89681 0.00291 0.03611 0.05208 0.08979 1.98659 A26 1.91075 0.00275 0.03779 0.05217 0.08995 2.00069 A27 2.06503 -0.00251 0.00111 -0.00036 0.00075 2.06578 A28 0.70247 0.00007 0.02464 0.02006 0.04555 0.74802 A29 1.47350 0.00028 -0.02015 -0.01410 -0.03389 1.43961 A30 1.48382 0.00012 -0.01967 -0.02013 -0.03918 1.44465 D1 -0.01314 0.00001 -0.00386 -0.00198 -0.00590 -0.01904 D2 -3.13787 -0.00023 0.00184 0.00025 0.00233 -3.13554 D3 3.10238 0.00022 -0.01263 -0.00610 -0.01903 3.08335 D4 -0.02236 -0.00001 -0.00693 -0.00388 -0.01081 -0.03316 D5 0.00510 0.00006 0.00092 0.00045 0.00131 0.00640 D6 -3.13497 0.00005 0.00129 0.00086 0.00207 -3.13289 D7 -3.11164 -0.00015 0.00929 0.00438 0.01392 -3.09773 D8 0.03148 -0.00016 0.00966 0.00479 0.01468 0.04616 D9 0.07370 -0.00050 0.02101 0.01422 0.03577 0.10948 D10 -3.13309 -0.00039 0.00502 0.00251 0.00800 -3.12509 D11 -3.09449 -0.00028 0.01207 0.01002 0.02237 -3.07212 D12 -0.01810 -0.00017 -0.00393 -0.00168 -0.00540 -0.02350 D13 0.01395 -0.00008 0.00471 0.00227 0.00711 0.02106 D14 -3.13544 -0.00007 0.00259 0.00093 0.00364 -3.13180 D15 3.13951 0.00015 -0.00072 0.00017 -0.00076 3.13874 D16 -0.00989 0.00015 -0.00284 -0.00117 -0.00423 -0.01412 D17 -0.06501 0.00039 -0.01664 -0.01167 -0.02897 -0.09398 D18 3.12474 0.00049 -0.00759 -0.00378 -0.01217 3.11257 D19 3.09376 0.00015 -0.01084 -0.00942 -0.02061 3.07315 D20 0.00032 0.00025 -0.00179 -0.00153 -0.00381 -0.00349 D21 -0.00592 0.00008 -0.00240 -0.00094 -0.00344 -0.00936 D22 3.13460 0.00003 -0.00199 -0.00105 -0.00308 3.13152 D23 -3.13945 0.00007 -0.00021 0.00044 0.00015 -3.13931 D24 0.00106 0.00002 0.00019 0.00033 0.00050 0.00157 D25 -0.00310 -0.00001 -0.00084 -0.00072 -0.00157 -0.00467 D26 3.13910 -0.00005 -0.00023 -0.00044 -0.00061 3.13849 D27 3.13956 0.00004 -0.00124 -0.00062 -0.00193 3.13763 D28 -0.00143 0.00000 -0.00063 -0.00034 -0.00097 -0.00239 D29 0.00324 -0.00006 0.00152 0.00093 0.00255 0.00578 D30 -3.13993 -0.00005 0.00113 0.00051 0.00175 -3.13818 D31 -3.13897 -0.00002 0.00090 0.00065 0.00157 -3.13740 D32 0.00105 -0.00001 0.00051 0.00023 0.00078 0.00183 D33 -1.43928 -0.00048 -0.03102 -0.02899 -0.05927 -1.49855 D34 1.76499 -0.00058 -0.01572 -0.01786 -0.03291 1.73208 D35 1.32141 0.00070 0.00070 0.00583 0.00488 1.32629 D36 -1.86645 0.00060 -0.00793 -0.00165 -0.01100 -1.87745 D37 1.90502 -0.00050 -0.00691 -0.01213 -0.01829 1.88673 D38 0.35401 -0.00036 0.00123 0.00392 0.00632 0.36033 D39 -1.85965 0.00048 0.02253 0.02862 0.05221 -1.80744 D40 -0.33679 0.00076 0.01412 0.02990 0.04294 -0.29384 D41 -2.63971 0.00072 0.04768 0.05921 0.10777 -2.53194 D42 2.93796 0.00066 0.02181 0.03780 0.05874 2.99670 Item Value Threshold Converged? Maximum Force 0.006211 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.332945 0.001800 NO RMS Displacement 0.090998 0.001200 NO Predicted change in Energy=-3.241512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915087 -0.715347 -0.887339 2 6 0 0.963283 0.775764 -0.938429 3 6 0 2.069535 1.432268 -0.247119 4 6 0 3.033126 0.734631 0.396653 5 6 0 2.994002 -0.712760 0.432780 6 6 0 1.991301 -1.391766 -0.171388 7 6 0 -0.089532 -1.453199 -1.428277 8 6 0 0.029343 1.536679 -1.561153 9 1 0 2.099110 2.518767 -0.276647 10 1 0 3.848273 1.253420 0.893659 11 1 0 3.782188 -1.248925 0.954410 12 1 0 1.962355 -2.478216 -0.140223 13 1 0 -0.890078 -1.030312 -2.027017 14 1 0 -0.788032 1.130981 -2.147532 15 16 0 -2.067543 -0.035264 0.575773 16 8 0 -3.077444 -0.056578 -0.495782 17 8 0 -2.497154 -0.351597 1.948201 18 1 0 0.102089 2.619783 -1.542722 19 1 0 -0.080956 -2.535891 -1.348167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492765 0.000000 3 C 2.520889 1.460377 0.000000 4 C 2.870046 2.463410 1.352645 0.000000 5 C 2.462642 2.867009 2.432703 1.448370 0.000000 6 C 1.458891 2.518603 2.826132 2.435084 1.353321 7 C 1.358786 2.513294 3.792443 4.227051 3.676950 8 C 2.512009 1.356104 2.428985 3.674098 4.221960 9 H 3.497763 2.183143 1.087302 2.123408 3.427373 10 H 3.956207 3.450778 2.120677 1.086563 2.192727 11 H 3.449205 3.953281 3.400830 2.192414 1.086650 12 H 2.182352 3.496236 3.913413 3.428873 2.123549 13 H 2.157936 2.807469 4.241656 4.937685 4.608418 14 H 2.810272 2.157594 3.445001 4.607735 4.935704 15 S 3.391060 3.483745 4.466119 5.161555 5.108687 16 O 4.065415 4.149242 5.363757 6.225875 6.176994 17 O 4.451515 4.645234 5.371802 5.845613 5.707865 18 H 3.494794 2.123024 2.638110 3.988227 4.834420 19 H 2.125757 3.496481 4.645772 4.841303 3.993863 6 7 8 9 10 6 C 0.000000 7 C 2.431750 0.000000 8 C 3.788999 2.995189 0.000000 9 H 3.913434 4.678986 2.626478 0.000000 10 H 3.402893 5.312577 4.548688 2.455665 0.000000 11 H 2.120166 4.550730 5.307682 4.306246 2.503954 12 H 1.087282 2.630586 4.677067 5.000715 4.307052 13 H 3.446208 1.085448 2.766190 4.959334 6.016456 14 H 4.241944 2.771862 1.084681 3.709683 5.546094 15 S 4.344256 3.152663 3.381477 4.960916 6.062889 16 O 5.251679 3.427494 3.650426 5.785943 7.184163 17 O 5.071571 4.290777 4.718510 5.857864 6.629673 18 H 4.641358 4.079093 1.085701 2.366694 4.672986 19 H 2.643497 1.085686 4.079626 5.608066 5.901143 11 12 13 14 15 11 H 0.000000 12 H 2.453807 0.000000 13 H 5.546780 3.713865 0.000000 14 H 6.014392 4.961877 2.167055 0.000000 15 S 5.986292 4.766628 3.025072 3.227021 0.000000 16 O 7.111913 5.602708 2.842078 3.062676 1.472612 17 O 6.420510 5.363883 4.341163 4.679120 1.472477 18 H 5.894548 5.605104 3.813415 1.837020 4.030459 19 H 4.677823 2.374358 1.839099 3.819017 3.728433 16 17 18 19 16 O 0.000000 17 O 2.529194 0.000000 18 H 4.285840 5.269886 0.000000 19 H 3.981519 4.634134 5.162590 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 -0.917834 -0.277675 0.944488 2 6 0 -1.044065 1.009329 0.198812 3 6 0 -2.095554 1.095763 -0.810940 4 6 0 -2.944909 0.072178 -1.056945 5 6 0 -2.831505 -1.170870 -0.322270 6 6 0 -1.871811 -1.332105 0.618193 7 6 0 0.053789 -0.521490 1.862529 8 6 0 -0.224832 2.072687 0.391553 9 1 0 -2.181159 2.030100 -1.360406 10 1 0 -3.722813 0.172036 -1.808952 11 1 0 -3.528490 -1.976297 -0.537461 12 1 0 -1.786648 -2.267314 1.166201 13 1 0 0.759824 0.229105 2.203586 14 1 0 0.539654 2.115436 1.159841 15 16 0 2.174630 -0.159439 -0.441867 16 8 0 3.056505 0.480896 0.548514 17 8 0 2.771804 -1.097285 -1.407276 18 1 0 -0.347682 2.974879 -0.199805 19 1 0 0.107078 -1.482716 2.364443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6000263 0.5495908 0.5311556 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 648.4790580591 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987393 -0.157892 -0.009894 0.005191 Ang= -18.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197621749 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170769 -0.000667534 0.000741944 2 6 0.000349964 0.000558301 0.000439226 3 6 0.000053963 0.000072795 -0.000049599 4 6 -0.000040780 0.000088062 0.000042243 5 6 -0.000007464 -0.000117157 -0.000052382 6 6 -0.000095207 -0.000128012 -0.000008912 7 6 0.000671966 -0.001026862 -0.003077865 8 6 0.000753854 0.001557241 -0.002572647 9 1 -0.000058318 -0.000221139 -0.000038789 10 1 -0.000110717 -0.000044009 -0.000064339 11 1 -0.000100358 0.000052954 -0.000076609 12 1 -0.000080194 0.000240158 -0.000001485 13 1 -0.000006640 0.000276285 0.002295800 14 1 -0.000690507 -0.000927721 0.002019021 15 16 -0.003315481 0.000217668 0.001738956 16 8 0.001156959 -0.000305359 0.003731341 17 8 0.000441057 0.000370606 -0.005583583 18 1 0.000514964 0.000421637 0.000178866 19 1 0.000392168 -0.000417915 0.000338812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583583 RMS 0.001291458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005412493 RMS 0.001074709 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.63D-04 DEPred=-3.24D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 1.9416D+00 1.6963D+00 Trust test= 1.12D+00 RLast= 5.65D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00640 0.01268 0.01333 0.01655 Eigenvalues --- 0.01705 0.01759 0.01892 0.01984 0.02051 Eigenvalues --- 0.02056 0.02139 0.02191 0.02255 0.02435 Eigenvalues --- 0.03423 0.04462 0.05077 0.09485 0.11213 Eigenvalues --- 0.13892 0.15964 0.15977 0.15999 0.16000 Eigenvalues --- 0.16002 0.16559 0.19853 0.22000 0.22567 Eigenvalues --- 0.23284 0.24571 0.31964 0.33937 0.34301 Eigenvalues --- 0.34733 0.34788 0.34887 0.34914 0.34963 Eigenvalues --- 0.35359 0.35877 0.36008 0.36307 0.40031 Eigenvalues --- 0.53067 0.53984 0.54900 0.55253 0.90959 Eigenvalues --- 1.18708 RFO step: Lambda=-5.35950667D-04 EMin= 9.66347210D-04 Quartic linear search produced a step of 0.20482. Iteration 1 RMS(Cart)= 0.06307030 RMS(Int)= 0.00139246 Iteration 2 RMS(Cart)= 0.00205120 RMS(Int)= 0.00026427 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00026427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82092 0.00125 -0.00109 0.00028 -0.00110 2.81982 R2 2.75690 -0.00033 -0.00050 -0.00097 -0.00148 2.75542 R3 2.56773 0.00055 0.00068 0.00194 0.00276 2.57049 R4 2.75971 -0.00024 -0.00023 -0.00019 -0.00047 2.75924 R5 2.56267 0.00075 0.00006 0.00004 -0.00027 2.56239 R6 2.55613 -0.00011 0.00011 -0.00031 -0.00018 2.55594 R7 2.05470 -0.00022 0.00000 -0.00025 -0.00025 2.05445 R8 2.73702 0.00006 -0.00025 -0.00006 -0.00023 2.73679 R9 2.05331 -0.00013 0.00001 -0.00009 -0.00008 2.05323 R10 2.55741 -0.00014 0.00023 0.00000 0.00029 2.55770 R11 2.05347 -0.00014 0.00002 -0.00007 -0.00004 2.05343 R12 2.05467 -0.00024 -0.00001 -0.00029 -0.00030 2.05437 R13 2.05120 -0.00017 0.00028 -0.00007 0.00057 2.05177 R14 2.05165 0.00044 -0.00002 0.00055 0.00052 2.05217 R15 2.04975 0.00040 0.00001 0.00023 0.00004 2.04979 R16 2.05168 0.00046 -0.00001 0.00056 0.00055 2.05223 R17 5.37075 0.00087 -0.08631 -0.04304 -0.12910 5.24165 R18 5.78762 0.00062 -0.06209 -0.02817 -0.09034 5.69728 R19 2.78283 -0.00476 0.00007 -0.00704 -0.00697 2.77586 R20 2.78258 -0.00541 0.00003 -0.00772 -0.00769 2.77488 A1 2.04442 -0.00008 0.00022 0.00010 0.00029 2.04471 A2 2.15636 0.00043 -0.00054 0.00179 0.00097 2.15732 A3 2.08175 -0.00034 0.00024 -0.00185 -0.00132 2.08043 A4 2.04576 -0.00016 0.00038 0.00033 0.00091 2.04667 A5 2.15791 0.00026 -0.00054 0.00070 -0.00065 2.15726 A6 2.07925 -0.00010 0.00013 -0.00104 -0.00032 2.07893 A7 2.13303 0.00002 -0.00035 -0.00044 -0.00093 2.13209 A8 2.04537 -0.00008 0.00006 -0.00101 -0.00088 2.04449 A9 2.10473 0.00006 0.00029 0.00145 0.00180 2.10653 A10 2.10370 0.00011 -0.00008 -0.00003 -0.00012 2.10358 A11 2.10119 -0.00008 0.00033 0.00185 0.00219 2.10339 A12 2.07829 -0.00003 -0.00026 -0.00182 -0.00207 2.07622 A13 2.10630 0.00010 0.00014 0.00047 0.00064 2.10694 A14 2.07768 -0.00003 -0.00030 -0.00197 -0.00229 2.07539 A15 2.09920 -0.00007 0.00016 0.00150 0.00165 2.10085 A16 2.13297 0.00002 -0.00033 -0.00041 -0.00081 2.13216 A17 2.04623 -0.00008 0.00012 -0.00087 -0.00072 2.04551 A18 2.10398 0.00006 0.00021 0.00128 0.00153 2.10551 A19 2.15715 -0.00057 0.00069 0.00304 0.00396 2.16111 A20 2.10170 -0.00024 0.00023 0.00056 0.00067 2.10236 A21 2.02089 0.00084 -0.00128 -0.00321 -0.00465 2.01624 A22 2.16199 -0.00103 0.00076 0.00066 0.00055 2.16253 A23 2.10113 -0.00002 0.00038 0.00180 0.00263 2.10376 A24 2.01839 0.00105 -0.00130 -0.00227 -0.00317 2.01522 A25 1.98659 0.00347 0.01839 0.05478 0.07386 2.06045 A26 2.00069 0.00351 0.01842 0.05581 0.07434 2.07504 A27 2.06578 -0.00374 0.00015 -0.00108 -0.00093 2.06486 A28 0.74802 0.00017 0.00933 0.00812 0.01729 0.76530 A29 1.43961 0.00067 -0.00694 -0.01064 -0.01748 1.42213 A30 1.44465 0.00080 -0.00802 -0.01121 -0.01899 1.42566 D1 -0.01904 0.00004 -0.00121 0.00122 0.00000 -0.01904 D2 -3.13554 -0.00020 0.00048 0.00178 0.00241 -3.13314 D3 3.08335 0.00036 -0.00390 0.00206 -0.00200 3.08135 D4 -0.03316 0.00011 -0.00221 0.00262 0.00041 -0.03276 D5 0.00640 0.00005 0.00027 -0.00150 -0.00127 0.00513 D6 -3.13289 0.00006 0.00042 -0.00046 -0.00007 -3.13297 D7 -3.09773 -0.00027 0.00285 -0.00238 0.00058 -3.09714 D8 0.04616 -0.00026 0.00301 -0.00134 0.00178 0.04794 D9 0.10948 -0.00077 0.00733 -0.00355 0.00409 0.11357 D10 -3.12509 -0.00049 0.00164 0.00153 0.00347 -3.12162 D11 -3.07212 -0.00044 0.00458 -0.00265 0.00209 -3.07003 D12 -0.02350 -0.00016 -0.00111 0.00242 0.00146 -0.02204 D13 0.02106 -0.00012 0.00146 -0.00037 0.00114 0.02220 D14 -3.13180 -0.00009 0.00075 -0.00073 0.00007 -3.13173 D15 3.13874 0.00012 -0.00016 -0.00088 -0.00116 3.13759 D16 -0.01412 0.00015 -0.00087 -0.00124 -0.00223 -0.01634 D17 -0.09398 0.00073 -0.00593 0.00175 -0.00452 -0.09851 D18 3.11257 0.00054 -0.00249 -0.00172 -0.00461 3.10796 D19 3.07315 0.00047 -0.00422 0.00230 -0.00209 3.07106 D20 -0.00349 0.00029 -0.00078 -0.00117 -0.00218 -0.00567 D21 -0.00936 0.00010 -0.00070 -0.00033 -0.00108 -0.01043 D22 3.13152 0.00004 -0.00063 -0.00033 -0.00098 3.13054 D23 -3.13931 0.00007 0.00003 0.00006 0.00005 -3.13926 D24 0.00157 0.00001 0.00010 0.00006 0.00015 0.00171 D25 -0.00467 0.00000 -0.00032 0.00011 -0.00021 -0.00488 D26 3.13849 -0.00006 -0.00013 -0.00028 -0.00038 3.13811 D27 3.13763 0.00005 -0.00039 0.00011 -0.00031 3.13732 D28 -0.00239 0.00000 -0.00020 -0.00028 -0.00048 -0.00287 D29 0.00578 -0.00008 0.00052 0.00084 0.00141 0.00719 D30 -3.13818 -0.00008 0.00036 -0.00024 0.00017 -3.13801 D31 -3.13740 -0.00002 0.00032 0.00124 0.00158 -3.13582 D32 0.00183 -0.00003 0.00016 0.00016 0.00034 0.00216 D33 -1.49855 -0.00053 -0.01214 -0.01465 -0.02632 -1.52487 D34 1.73208 -0.00075 -0.00674 -0.01968 -0.02596 1.70612 D35 1.32629 0.00045 0.00100 0.00328 0.00352 1.32980 D36 -1.87745 0.00059 -0.00225 0.00673 0.00379 -1.87367 D37 1.88673 -0.00027 -0.00375 -0.01482 -0.01813 1.86859 D38 0.36033 -0.00072 0.00129 -0.00905 -0.00731 0.35301 D39 -1.80744 0.00059 0.01069 0.02584 0.03683 -1.77061 D40 -0.29384 0.00071 0.00880 0.02166 0.03007 -0.26378 D41 -2.53194 0.00083 0.02207 0.05343 0.07558 -2.45636 D42 2.99670 0.00073 0.01203 0.04411 0.05606 3.05275 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.233256 0.001800 NO RMS Displacement 0.062002 0.001200 NO Predicted change in Energy=-3.066161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923040 -0.709541 -0.857010 2 6 0 0.977356 0.780452 -0.916867 3 6 0 2.103658 1.435748 -0.258081 4 6 0 3.080609 0.736341 0.363031 5 6 0 3.035071 -0.710513 0.407297 6 6 0 2.013169 -1.387946 -0.166026 7 6 0 -0.100445 -1.446655 -1.366331 8 6 0 0.029792 1.542404 -1.517015 9 1 0 2.136206 2.521808 -0.294835 10 1 0 3.912237 1.251220 0.836129 11 1 0 3.835495 -1.246149 0.910461 12 1 0 1.978612 -2.473895 -0.129124 13 1 0 -0.915562 -1.027805 -1.948573 14 1 0 -0.803592 1.138146 -2.081488 15 16 0 -2.162773 -0.027077 0.518718 16 8 0 -3.130186 -0.061954 -0.586102 17 8 0 -2.620588 -0.418960 1.857766 18 1 0 0.103286 2.625833 -1.504208 19 1 0 -0.096430 -2.529017 -1.278061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492183 0.000000 3 C 2.520880 1.460125 0.000000 4 C 2.869526 2.462470 1.352547 0.000000 5 C 2.461534 2.865411 2.432426 1.448247 0.000000 6 C 1.458106 2.517661 2.826642 2.435554 1.353477 7 C 1.360245 2.514693 3.794013 4.227916 3.676836 8 C 2.510927 1.355960 2.428417 3.673118 4.220227 9 H 3.497059 2.182241 1.087169 2.124283 3.427659 10 H 3.955579 3.450818 2.121864 1.086521 2.191282 11 H 3.448811 3.951606 3.399606 2.190844 1.086627 12 H 2.181054 3.494828 3.913767 3.429610 2.124469 13 H 2.161772 2.813779 4.247652 4.942177 4.610673 14 H 2.809724 2.157792 3.444631 4.606967 4.934261 15 S 3.446828 3.545902 4.576648 5.300953 5.243766 16 O 4.113563 4.206062 5.453790 6.333412 6.278365 17 O 4.473448 4.699189 5.498658 6.006047 5.845968 18 H 3.495079 2.124712 2.640194 3.990140 4.835331 19 H 2.127698 3.498009 4.647592 4.842451 3.994207 6 7 8 9 10 6 C 0.000000 7 C 2.431366 0.000000 8 C 3.787598 2.995687 0.000000 9 H 3.913809 4.679681 2.624868 0.000000 10 H 3.402348 5.313284 4.549226 2.459219 0.000000 11 H 2.121274 4.551440 5.305850 4.305557 2.499653 12 H 1.087125 2.628380 4.674911 5.000934 4.306634 13 H 3.447410 1.085752 2.772348 4.964664 6.021310 14 H 4.240787 2.772555 1.084705 3.707973 5.546560 15 S 4.445146 3.133977 3.378583 5.063586 6.216152 16 O 5.328115 3.421328 3.664154 5.873291 7.303622 17 O 5.148433 4.219251 4.718115 5.992403 6.819901 18 H 4.642069 4.079912 1.085995 2.367735 4.677056 19 H 2.643685 1.085963 4.080380 5.609120 5.901645 11 12 13 14 15 11 H 0.000000 12 H 2.456850 0.000000 13 H 5.549261 3.711848 0.000000 14 H 6.013132 4.959760 2.172912 0.000000 15 S 6.133418 4.853626 2.940156 3.156927 0.000000 16 O 7.222377 5.667989 2.773762 3.014873 1.468921 17 O 6.577433 5.415083 4.214976 4.609096 1.468406 18 H 5.895105 5.604902 3.818977 1.835455 4.033012 19 H 4.679254 2.372529 1.836900 3.820165 3.709163 16 17 18 19 16 O 0.000000 17 O 2.521831 0.000000 18 H 4.303772 5.290852 0.000000 19 H 3.971005 4.545011 5.163673 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 -0.929795 -0.376466 0.879653 2 6 0 -1.068115 0.975704 0.263931 3 6 0 -2.157036 1.168308 -0.689547 4 6 0 -3.029922 0.181180 -0.994561 5 6 0 -2.904131 -1.126393 -0.384766 6 6 0 -1.909378 -1.385911 0.495584 7 6 0 0.075973 -0.717339 1.729656 8 6 0 -0.225663 2.006785 0.520397 9 1 0 -2.250183 2.151521 -1.144027 10 1 0 -3.836896 0.356977 -1.700546 11 1 0 -3.621824 -1.899239 -0.646268 12 1 0 -1.814228 -2.368907 0.950014 13 1 0 0.806633 -0.012624 2.114845 14 1 0 0.568238 1.970199 1.258615 15 16 0 2.236210 -0.092323 -0.453126 16 8 0 3.090668 0.451220 0.610920 17 8 0 2.843598 -0.990568 -1.443304 18 1 0 -0.354481 2.962091 0.020216 19 1 0 0.137660 -1.723268 2.134150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564433 0.5332750 0.5118853 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 646.5079171562 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 -0.044053 -0.000776 -0.000814 Ang= -5.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198020425 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.001097858 -0.001142644 0.000652111 2 6 -0.000056336 0.000687363 0.000603905 3 6 -0.000005266 0.000016721 -0.000102286 4 6 0.000115745 -0.000145867 0.000134128 5 6 0.000132484 0.000043548 -0.000001985 6 6 -0.000000700 -0.000086197 0.000002607 7 6 0.000265581 -0.000780083 -0.002855970 8 6 0.000273738 0.001947228 -0.003024273 9 1 0.000057724 -0.000148016 0.000044920 10 1 -0.000181638 0.000169127 -0.000100578 11 1 -0.000194878 -0.000158965 -0.000083143 12 1 0.000048635 0.000164713 0.000091655 13 1 0.000766530 0.000493083 0.002038227 14 1 -0.000579059 -0.001069056 0.001973584 15 16 0.001111826 0.000553938 0.000886141 16 8 -0.001624943 -0.000191626 0.000361794 17 8 -0.000544297 -0.000324607 -0.001314477 18 1 0.000821843 0.000227674 0.000255873 19 1 0.000690869 -0.000256334 0.000437766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024273 RMS 0.000889252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002860620 RMS 0.000590907 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.99D-04 DEPred=-3.07D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.8528D+00 6.7073D-01 Trust test= 1.30D+00 RLast= 2.24D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00621 0.01263 0.01361 0.01648 Eigenvalues --- 0.01726 0.01758 0.01824 0.01984 0.01986 Eigenvalues --- 0.02052 0.02142 0.02202 0.02259 0.02433 Eigenvalues --- 0.02558 0.03845 0.05050 0.08360 0.11193 Eigenvalues --- 0.14002 0.15908 0.15972 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.18933 0.22000 0.22577 Eigenvalues --- 0.23265 0.24562 0.31883 0.33924 0.34297 Eigenvalues --- 0.34724 0.34788 0.34886 0.34914 0.34965 Eigenvalues --- 0.35159 0.35883 0.36008 0.36267 0.38850 Eigenvalues --- 0.53078 0.54070 0.54862 0.55283 0.92268 Eigenvalues --- 1.18743 RFO step: Lambda=-4.27371376D-04 EMin= 1.17430186D-03 Quartic linear search produced a step of 0.61005. Iteration 1 RMS(Cart)= 0.04566142 RMS(Int)= 0.00082414 Iteration 2 RMS(Cart)= 0.00102895 RMS(Int)= 0.00018614 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81982 0.00134 -0.00067 0.00549 0.00469 2.82451 R2 2.75542 -0.00002 -0.00091 0.00061 -0.00030 2.75512 R3 2.57049 -0.00046 0.00168 -0.00144 0.00038 2.57087 R4 2.75924 -0.00007 -0.00029 0.00041 0.00009 2.75932 R5 2.56239 0.00064 -0.00017 0.00074 0.00033 2.56272 R6 2.55594 -0.00001 -0.00011 -0.00025 -0.00036 2.55558 R7 2.05445 -0.00015 -0.00015 -0.00040 -0.00056 2.05390 R8 2.73679 0.00004 -0.00014 0.00031 0.00021 2.73700 R9 2.05323 -0.00010 -0.00005 -0.00027 -0.00031 2.05291 R10 2.55770 -0.00014 0.00018 -0.00054 -0.00032 2.55738 R11 2.05343 -0.00010 -0.00003 -0.00027 -0.00029 2.05313 R12 2.05437 -0.00016 -0.00018 -0.00046 -0.00064 2.05373 R13 2.05177 -0.00073 0.00035 -0.00314 -0.00255 2.04923 R14 2.05217 0.00029 0.00032 0.00078 0.00110 2.05327 R15 2.04979 0.00016 0.00003 -0.00005 -0.00019 2.04960 R16 2.05223 0.00029 0.00034 0.00074 0.00107 2.05331 R17 5.24165 0.00063 -0.07876 0.06285 -0.01571 5.22594 R18 5.69728 0.00042 -0.05511 0.06416 0.00894 5.70622 R19 2.77586 0.00006 -0.00425 -0.00147 -0.00573 2.77013 R20 2.77488 -0.00094 -0.00469 -0.00274 -0.00744 2.76745 A1 2.04471 -0.00018 0.00018 -0.00088 -0.00077 2.04395 A2 2.15732 0.00057 0.00059 0.00471 0.00505 2.16237 A3 2.08043 -0.00038 -0.00081 -0.00299 -0.00371 2.07672 A4 2.04667 -0.00026 0.00056 -0.00149 -0.00079 2.04588 A5 2.15726 0.00035 -0.00040 0.00364 0.00263 2.15990 A6 2.07893 -0.00009 -0.00019 -0.00175 -0.00158 2.07735 A7 2.13209 0.00016 -0.00057 0.00131 0.00065 2.13275 A8 2.04449 0.00000 -0.00054 -0.00032 -0.00081 2.04368 A9 2.10653 -0.00015 0.00110 -0.00096 0.00018 2.10672 A10 2.10358 0.00008 -0.00008 0.00019 0.00009 2.10367 A11 2.10339 -0.00029 0.00134 -0.00148 -0.00014 2.10325 A12 2.07622 0.00021 -0.00126 0.00130 0.00004 2.07627 A13 2.10694 0.00004 0.00039 -0.00013 0.00029 2.10723 A14 2.07539 0.00023 -0.00140 0.00146 0.00005 2.07544 A15 2.10085 -0.00027 0.00101 -0.00133 -0.00033 2.10052 A16 2.13216 0.00016 -0.00049 0.00114 0.00063 2.13279 A17 2.04551 0.00001 -0.00044 -0.00009 -0.00053 2.04498 A18 2.10551 -0.00017 0.00093 -0.00104 -0.00010 2.10541 A19 2.16111 -0.00067 0.00242 -0.00280 -0.00044 2.16066 A20 2.10236 -0.00050 0.00041 -0.00237 -0.00223 2.10014 A21 2.01624 0.00120 -0.00284 0.00808 0.00497 2.02120 A22 2.16253 -0.00113 0.00033 -0.00530 -0.00578 2.15676 A23 2.10376 -0.00026 0.00161 -0.00194 -0.00007 2.10369 A24 2.01522 0.00142 -0.00193 0.00864 0.00696 2.02218 A25 2.06045 0.00173 0.04506 0.01256 0.05795 2.11841 A26 2.07504 0.00215 0.04535 0.02181 0.06724 2.14227 A27 2.06486 -0.00286 -0.00057 -0.00702 -0.00758 2.05727 A28 0.76530 0.00026 0.01054 -0.00759 0.00275 0.76805 A29 1.42213 0.00001 -0.01066 -0.01126 -0.02198 1.40015 A30 1.42566 0.00055 -0.01158 0.00857 -0.00286 1.42280 D1 -0.01904 0.00005 0.00000 0.00491 0.00488 -0.01416 D2 -3.13314 -0.00013 0.00147 -0.01255 -0.01104 3.13901 D3 3.08135 0.00043 -0.00122 0.02895 0.02764 3.10899 D4 -0.03276 0.00024 0.00025 0.01149 0.01172 -0.02103 D5 0.00513 0.00005 -0.00078 0.00071 -0.00009 0.00504 D6 -3.13297 0.00006 -0.00005 0.00017 0.00009 -3.13288 D7 -3.09714 -0.00033 0.00036 -0.02241 -0.02191 -3.11905 D8 0.04794 -0.00032 0.00109 -0.02295 -0.02173 0.02622 D9 0.11357 -0.00083 0.00250 -0.05342 -0.05076 0.06281 D10 -3.12162 -0.00042 0.00212 -0.01384 -0.01155 -3.13318 D11 -3.07003 -0.00044 0.00127 -0.02887 -0.02753 -3.09756 D12 -0.02204 -0.00004 0.00089 0.01072 0.01168 -0.01036 D13 0.02220 -0.00013 0.00070 -0.00788 -0.00712 0.01508 D14 -3.13173 -0.00007 0.00005 -0.00514 -0.00504 -3.13677 D15 3.13759 0.00005 -0.00071 0.00885 0.00808 -3.13751 D16 -0.01634 0.00011 -0.00136 0.01159 0.01016 -0.00618 D17 -0.09851 0.00093 -0.00276 0.04441 0.04137 -0.05714 D18 3.10796 0.00033 -0.00281 0.01677 0.01370 3.12166 D19 3.07106 0.00075 -0.00128 0.02664 0.02516 3.09622 D20 -0.00567 0.00014 -0.00133 -0.00100 -0.00250 -0.00817 D21 -0.01043 0.00010 -0.00066 0.00504 0.00434 -0.00609 D22 3.13054 0.00006 -0.00060 0.00298 0.00236 3.13290 D23 -3.13926 0.00003 0.00003 0.00219 0.00220 -3.13706 D24 0.00171 0.00000 0.00009 0.00013 0.00022 0.00193 D25 -0.00488 0.00001 -0.00013 0.00098 0.00084 -0.00405 D26 3.13811 -0.00004 -0.00023 -0.00132 -0.00152 3.13659 D27 3.13732 0.00004 -0.00019 0.00301 0.00279 3.14011 D28 -0.00287 -0.00001 -0.00029 0.00071 0.00043 -0.00244 D29 0.00719 -0.00009 0.00086 -0.00382 -0.00291 0.00429 D30 -3.13801 -0.00010 0.00010 -0.00326 -0.00310 -3.14110 D31 -3.13582 -0.00004 0.00096 -0.00148 -0.00051 -3.13634 D32 0.00216 -0.00004 0.00020 -0.00093 -0.00070 0.00146 D33 -1.52487 -0.00015 -0.01606 0.02963 0.01395 -1.51093 D34 1.70612 -0.00045 -0.01584 -0.00770 -0.02330 1.68282 D35 1.32980 -0.00048 0.00214 -0.03662 -0.03500 1.29481 D36 -1.87367 0.00004 0.00231 -0.01059 -0.00873 -1.88240 D37 1.86859 0.00026 -0.01106 0.00311 -0.00767 1.86092 D38 0.35301 -0.00050 -0.00446 -0.02164 -0.02592 0.32710 D39 -1.77061 0.00031 0.02247 0.00116 0.02384 -1.74677 D40 -0.26378 -0.00027 0.01834 -0.02337 -0.00512 -0.26890 D41 -2.45636 0.00063 0.04611 0.01416 0.06014 -2.39622 D42 3.05275 0.00040 0.03420 0.02177 0.05610 3.10885 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.214197 0.001800 NO RMS Displacement 0.045326 0.001200 NO Predicted change in Energy=-2.882108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920862 -0.699243 -0.833064 2 6 0 0.988071 0.792048 -0.907598 3 6 0 2.133185 1.441432 -0.275843 4 6 0 3.110829 0.738664 0.339949 5 6 0 3.050629 -0.707138 0.401382 6 6 0 2.014740 -1.380336 -0.151043 7 6 0 -0.101298 -1.438999 -1.341754 8 6 0 0.047054 1.559466 -1.511468 9 1 0 2.177622 2.526180 -0.327266 10 1 0 3.954955 1.249782 0.794234 11 1 0 3.852683 -1.245638 0.898519 12 1 0 1.971054 -2.465208 -0.103561 13 1 0 -0.932508 -1.018194 -1.896683 14 1 0 -0.810448 1.154006 -2.037445 15 16 0 -2.234091 -0.049949 0.509160 16 8 0 -3.181591 -0.052740 -0.609352 17 8 0 -2.707217 -0.532308 1.808450 18 1 0 0.139175 2.642092 -1.518852 19 1 0 -0.094752 -2.521478 -1.248086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494665 0.000000 3 C 2.522442 1.460171 0.000000 4 C 2.870451 2.462788 1.352357 0.000000 5 C 2.461672 2.866205 2.432424 1.448358 0.000000 6 C 1.457947 2.519063 2.827009 2.435702 1.353306 7 C 1.360446 2.520474 3.798152 4.229432 3.675430 8 C 2.515062 1.356135 2.427476 3.672625 4.221131 9 H 3.498376 2.181520 1.086875 2.123974 3.427450 10 H 3.956326 3.450819 2.121471 1.086354 2.191271 11 H 3.448551 3.952243 3.399433 2.190845 1.086471 12 H 2.180300 3.496062 3.913796 3.429370 2.123973 13 H 2.160554 2.818491 4.251512 4.943445 4.609039 14 H 2.807579 2.154586 3.442504 4.604446 4.931496 15 S 3.489538 3.619184 4.681191 5.405433 5.326517 16 O 4.159103 4.264822 5.530879 6.412647 6.347471 17 O 4.490926 4.773468 5.627559 6.133638 5.929856 18 H 3.499408 2.125304 2.638699 3.988597 4.835411 19 H 2.127029 3.502555 4.649044 4.840054 3.988233 6 7 8 9 10 6 C 0.000000 7 C 2.428755 0.000000 8 C 3.790116 3.006926 0.000000 9 H 3.913880 4.684581 2.622248 0.000000 10 H 3.402279 5.314619 4.547950 2.458835 0.000000 11 H 2.120792 4.548646 5.306548 4.305229 2.499691 12 H 1.086788 2.623141 4.677817 5.000667 4.306163 13 H 3.444514 1.084404 2.784289 4.969765 6.022628 14 H 4.238289 2.776788 1.084602 3.706229 5.544064 15 S 4.500929 3.147086 3.446270 5.176800 6.330471 16 O 5.382789 3.456347 3.719835 5.954121 7.388972 17 O 5.182243 4.187683 4.794098 6.146322 6.970582 18 H 4.644198 4.092003 1.086563 2.364017 4.674299 19 H 2.637360 1.086544 4.091892 5.611634 5.898610 11 12 13 14 15 11 H 0.000000 12 H 2.456022 0.000000 13 H 5.546435 3.706725 0.000000 14 H 6.010239 4.957355 2.180176 0.000000 15 S 6.215311 4.887959 2.901671 3.156178 0.000000 16 O 7.292304 5.711881 2.765447 3.019603 1.465890 17 O 6.661014 5.410925 4.136869 4.607851 1.464470 18 H 5.894766 5.607436 3.832617 1.839870 4.122172 19 H 4.670967 2.362342 1.839123 3.826812 3.711217 16 17 18 19 16 O 0.000000 17 O 2.510136 0.000000 18 H 4.372275 5.408299 0.000000 19 H 4.003901 4.485998 5.175952 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 -0.933334 -0.376576 0.853466 2 6 0 -1.103255 0.975842 0.240184 3 6 0 -2.221595 1.155632 -0.681277 4 6 0 -3.088101 0.157232 -0.966293 5 6 0 -2.929333 -1.149599 -0.362369 6 6 0 -1.910308 -1.397000 0.493094 7 6 0 0.080551 -0.704064 1.699399 8 6 0 -0.276141 2.022704 0.483213 9 1 0 -2.340503 2.138569 -1.129602 10 1 0 -3.915677 0.323689 -1.650088 11 1 0 -3.643436 -1.931257 -0.606268 12 1 0 -1.792517 -2.378362 0.944937 13 1 0 0.825621 0.001691 2.049703 14 1 0 0.551015 1.983545 1.183671 15 16 0 2.287884 -0.080113 -0.455251 16 8 0 3.121433 0.512350 0.594995 17 8 0 2.914035 -1.041276 -1.365621 18 1 0 -0.438033 2.979282 -0.006041 19 1 0 0.152744 -1.708986 2.106210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6792603 0.5216518 0.4955118 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 644.0017446179 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007639 0.000424 -0.004149 Ang= 1.00 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) = -858.198364846 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 -0.000792271 -0.000726503 -0.000620555 2 6 -0.000134000 0.000183895 -0.000069594 3 6 0.000060516 -0.000227412 0.000047929 4 6 0.000129695 -0.000134789 0.000055823 5 6 0.000132601 0.000086598 0.000011025 6 6 0.000166033 0.000239695 0.000147916 7 6 -0.000223351 -0.000170928 -0.000082269 8 6 -0.000214775 0.000695881 -0.001190339 9 1 0.000069199 0.000066615 0.000118871 10 1 -0.000088294 0.000209516 -0.000023300 11 1 -0.000113770 -0.000189938 0.000013704 12 1 0.000051817 -0.000062445 0.000132474 13 1 0.000822567 0.000402505 0.000166564 14 1 -0.000328334 -0.000445723 0.000961191 15 16 0.003067781 0.001538993 0.000353188 16 8 -0.002701121 0.000107352 -0.003281344 17 8 -0.000811534 -0.001496278 0.003054097 18 1 0.000470852 -0.000295167 0.000103246 19 1 0.000436388 0.000218134 0.000101373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281344 RMS 0.000925998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058520 RMS 0.000609124 Search for a local minimum. Step number 10 out of a maximum of 102 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 8 9 10 DE= -3.44D-04 DEPred=-2.88D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.8528D+00 4.9859D-01 Trust test= 1.20D+00 RLast= 1.66D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00606 0.01186 0.01340 0.01509 Eigenvalues --- 0.01664 0.01736 0.01760 0.01989 0.01999 Eigenvalues --- 0.02052 0.02130 0.02139 0.02253 0.02414 Eigenvalues --- 0.02465 0.03529 0.04863 0.08634 0.11403 Eigenvalues --- 0.13815 0.15633 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.18914 0.22000 0.22609 Eigenvalues --- 0.23262 0.24584 0.31863 0.33926 0.34292 Eigenvalues --- 0.34692 0.34788 0.34880 0.34914 0.34974 Eigenvalues --- 0.35100 0.35901 0.36007 0.36271 0.38756 Eigenvalues --- 0.53078 0.54064 0.54870 0.55281 1.08741 Eigenvalues --- 1.18843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.75461288D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29693 -0.29693 Iteration 1 RMS(Cart)= 0.02580856 RMS(Int)= 0.00032537 Iteration 2 RMS(Cart)= 0.00039686 RMS(Int)= 0.00004969 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82451 0.00016 0.00139 -0.00004 0.00132 2.82583 R2 2.75512 0.00030 -0.00009 0.00051 0.00042 2.75554 R3 2.57087 -0.00080 0.00011 -0.00137 -0.00123 2.56964 R4 2.75932 0.00020 0.00003 0.00044 0.00046 2.75978 R5 2.56272 0.00008 0.00010 0.00054 0.00058 2.56331 R6 2.55558 -0.00001 -0.00011 0.00004 -0.00007 2.55551 R7 2.05390 0.00006 -0.00016 0.00013 -0.00004 2.05386 R8 2.73700 -0.00004 0.00006 -0.00021 -0.00014 2.73686 R9 2.05291 0.00002 -0.00009 0.00002 -0.00007 2.05284 R10 2.55738 -0.00005 -0.00010 0.00002 -0.00007 2.55731 R11 2.05313 0.00002 -0.00009 0.00001 -0.00007 2.05306 R12 2.05373 0.00007 -0.00019 0.00013 -0.00006 2.05367 R13 2.04923 -0.00020 -0.00076 -0.00069 -0.00139 2.04784 R14 2.05327 -0.00021 0.00033 -0.00055 -0.00023 2.05304 R15 2.04960 -0.00011 -0.00006 0.00043 0.00034 2.04994 R16 2.05331 -0.00026 0.00032 -0.00070 -0.00038 2.05293 R17 5.22594 0.00048 -0.00467 0.00150 -0.00307 5.22287 R18 5.70622 -0.00006 0.00265 -0.02398 -0.02139 5.68483 R19 2.77013 0.00406 -0.00170 0.00414 0.00243 2.77257 R20 2.76745 0.00346 -0.00221 0.00352 0.00132 2.76876 A1 2.04395 -0.00018 -0.00023 -0.00022 -0.00046 2.04348 A2 2.16237 0.00007 0.00150 -0.00121 0.00023 2.16260 A3 2.07672 0.00011 -0.00110 0.00134 0.00026 2.07697 A4 2.04588 -0.00013 -0.00023 -0.00069 -0.00090 2.04498 A5 2.15990 0.00005 0.00078 0.00057 0.00121 2.16110 A6 2.07735 0.00009 -0.00047 0.00009 -0.00031 2.07704 A7 2.13275 0.00022 0.00019 0.00099 0.00116 2.13391 A8 2.04368 0.00001 -0.00024 0.00023 0.00000 2.04367 A9 2.10672 -0.00023 0.00005 -0.00119 -0.00113 2.10559 A10 2.10367 -0.00006 0.00003 -0.00036 -0.00034 2.10333 A11 2.10325 -0.00020 -0.00004 -0.00122 -0.00126 2.10198 A12 2.07627 0.00026 0.00001 0.00159 0.00161 2.07787 A13 2.10723 -0.00007 0.00009 -0.00042 -0.00033 2.10690 A14 2.07544 0.00026 0.00001 0.00157 0.00158 2.07701 A15 2.10052 -0.00018 -0.00010 -0.00115 -0.00125 2.09927 A16 2.13279 0.00023 0.00019 0.00075 0.00093 2.13372 A17 2.04498 0.00000 -0.00016 0.00031 0.00016 2.04514 A18 2.10541 -0.00023 -0.00003 -0.00105 -0.00108 2.10432 A19 2.16066 -0.00017 -0.00013 -0.00395 -0.00412 2.15654 A20 2.10014 -0.00038 -0.00066 -0.00094 -0.00167 2.09846 A21 2.02120 0.00054 0.00148 0.00466 0.00605 2.02726 A22 2.15676 -0.00030 -0.00172 0.00112 -0.00079 2.15596 A23 2.10369 -0.00034 -0.00002 -0.00358 -0.00356 2.10014 A24 2.02218 0.00064 0.00207 0.00247 0.00457 2.02676 A25 2.11841 0.00029 0.01721 0.01233 0.02961 2.14801 A26 2.14227 0.00080 0.01996 0.02032 0.04031 2.18258 A27 2.05727 0.00057 -0.00225 0.00053 -0.00173 2.05555 A28 0.76805 -0.00014 0.00082 0.00042 0.00124 0.76929 A29 1.40015 0.00017 -0.00653 -0.00385 -0.01039 1.38977 A30 1.42280 0.00042 -0.00085 0.00000 -0.00084 1.42197 D1 -0.01416 0.00006 0.00145 0.00459 0.00600 -0.00815 D2 3.13901 0.00010 -0.00328 0.00882 0.00552 -3.13865 D3 3.10899 0.00012 0.00821 -0.00108 0.00709 3.11607 D4 -0.02103 0.00015 0.00348 0.00316 0.00660 -0.01443 D5 0.00504 -0.00002 -0.00003 -0.00363 -0.00365 0.00139 D6 -3.13288 -0.00005 0.00003 -0.00603 -0.00601 -3.13890 D7 -3.11905 -0.00007 -0.00650 0.00177 -0.00468 -3.12372 D8 0.02622 -0.00010 -0.00645 -0.00063 -0.00704 0.01918 D9 0.06281 -0.00009 -0.01507 0.00347 -0.01161 0.05120 D10 -3.13318 -0.00025 -0.00343 -0.00172 -0.00515 -3.13833 D11 -3.09756 -0.00004 -0.00817 -0.00231 -0.01052 -3.10808 D12 -0.01036 -0.00020 0.00347 -0.00750 -0.00406 -0.01442 D13 0.01508 -0.00006 -0.00211 -0.00272 -0.00481 0.01027 D14 -3.13677 0.00003 -0.00150 0.00145 -0.00003 -3.13680 D15 -3.13751 -0.00009 0.00240 -0.00675 -0.00434 3.14133 D16 -0.00618 -0.00001 0.00302 -0.00257 0.00044 -0.00574 D17 -0.05714 0.00039 0.01228 0.00339 0.01556 -0.04158 D18 3.12166 0.00014 0.00407 0.00290 0.00689 3.12855 D19 3.09622 0.00043 0.00747 0.00770 0.01507 3.11129 D20 -0.00817 0.00018 -0.00074 0.00722 0.00641 -0.00176 D21 -0.00609 0.00001 0.00129 -0.00040 0.00088 -0.00521 D22 3.13290 0.00007 0.00070 0.00313 0.00382 3.13672 D23 -3.13706 -0.00008 0.00065 -0.00473 -0.00407 -3.14113 D24 0.00193 -0.00003 0.00006 -0.00120 -0.00113 0.00079 D25 -0.00405 0.00003 0.00025 0.00160 0.00184 -0.00221 D26 3.13659 0.00005 -0.00045 0.00410 0.00365 3.14024 D27 3.14011 -0.00002 0.00083 -0.00187 -0.00105 3.13906 D28 -0.00244 0.00000 0.00013 0.00063 0.00076 -0.00168 D29 0.00429 -0.00002 -0.00086 0.00055 -0.00031 0.00398 D30 -3.14110 0.00001 -0.00092 0.00304 0.00214 -3.13896 D31 -3.13634 -0.00004 -0.00015 -0.00199 -0.00214 -3.13848 D32 0.00146 -0.00001 -0.00021 0.00050 0.00030 0.00177 D33 -1.51093 -0.00043 0.00414 -0.01062 -0.00645 -1.51737 D34 1.68282 -0.00025 -0.00692 -0.00550 -0.01246 1.67036 D35 1.29481 -0.00022 -0.01039 -0.00028 -0.01085 1.28395 D36 -1.88240 0.00000 -0.00259 0.00007 -0.00268 -1.88507 D37 1.86092 0.00027 -0.00228 0.00288 0.00060 1.86152 D38 0.32710 -0.00018 -0.00770 -0.00103 -0.00870 0.31840 D39 -1.74677 0.00011 0.00708 0.00896 0.01600 -1.73077 D40 -0.26890 -0.00007 -0.00152 0.00339 0.00185 -0.26705 D41 -2.39622 0.00042 0.01786 0.02407 0.04188 -2.35434 D42 3.10885 0.00061 0.01666 0.02349 0.04019 -3.13414 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.118595 0.001800 NO RMS Displacement 0.025682 0.001200 NO Predicted change in Energy=-7.164339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923613 -0.695926 -0.824145 2 6 0 0.995198 0.795488 -0.905855 3 6 0 2.149926 1.442487 -0.288764 4 6 0 3.129111 0.739594 0.324349 5 6 0 3.061957 -0.705305 0.396981 6 6 0 2.019038 -1.376877 -0.143989 7 6 0 -0.102070 -1.434736 -1.325322 8 6 0 0.051309 1.565089 -1.503120 9 1 0 2.198404 2.526809 -0.344866 10 1 0 3.977489 1.251333 0.769835 11 1 0 3.862719 -1.245541 0.894232 12 1 0 1.969863 -2.460969 -0.085972 13 1 0 -0.937049 -1.009097 -1.869361 14 1 0 -0.820461 1.161133 -2.006695 15 16 0 -2.275698 -0.054408 0.502926 16 8 0 -3.209219 -0.041033 -0.628875 17 8 0 -2.755513 -0.595066 1.777359 18 1 0 0.154732 2.646400 -1.519117 19 1 0 -0.094396 -2.516936 -1.229921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495364 0.000000 3 C 2.522556 1.460414 0.000000 4 C 2.871233 2.463760 1.352320 0.000000 5 C 2.462469 2.867273 2.432090 1.448282 0.000000 6 C 1.458171 2.519495 2.826112 2.435375 1.353269 7 C 1.359795 2.520683 3.797940 4.229616 3.675522 8 C 2.516765 1.356443 2.427732 3.673411 4.222449 9 H 3.498689 2.181717 1.086854 2.123253 3.426752 10 H 3.957114 3.451057 2.120650 1.086315 2.192180 11 H 3.448658 3.953327 3.399799 2.191737 1.086431 12 H 2.180577 3.496669 3.912866 3.428677 2.123269 13 H 2.156992 2.813974 4.247113 4.940035 4.606587 14 H 2.808716 2.154567 3.442912 4.605494 4.932993 15 S 3.522535 3.661386 4.738525 5.465738 5.378239 16 O 4.188951 4.295766 5.571081 6.456968 6.389153 17 O 4.507101 4.816753 5.699458 6.206557 5.980013 18 H 3.499329 2.123287 2.635142 3.985123 4.832941 19 H 2.125341 3.502054 4.647557 4.838568 3.986399 6 7 8 9 10 6 C 0.000000 7 C 2.428579 0.000000 8 C 3.791353 3.009001 0.000000 9 H 3.912965 4.684796 2.622304 0.000000 10 H 3.402660 5.314833 4.547489 2.456530 0.000000 11 H 2.119979 4.547721 5.307898 4.305338 2.502604 12 H 1.086757 2.623366 4.679562 4.999720 4.306293 13 H 3.442473 1.083668 2.781622 4.965661 6.018936 14 H 4.239566 2.778289 1.084782 3.706791 5.544148 15 S 4.540064 3.157920 3.473032 5.234408 6.393634 16 O 5.417957 3.475891 3.738312 5.993068 7.434741 17 O 5.205684 4.168025 4.827635 6.228261 7.053907 18 H 4.642561 4.093797 1.086363 2.360034 4.668938 19 H 2.635448 1.086424 4.093750 5.610670 5.897383 11 12 13 14 15 11 H 0.000000 12 H 2.453767 0.000000 13 H 5.543566 3.706554 0.000000 14 H 6.011625 4.959305 2.177694 0.000000 15 S 6.265149 4.915600 2.886375 3.145386 0.000000 16 O 7.333689 5.742274 2.763821 3.008281 1.467178 17 O 6.708504 5.411356 4.095949 4.598666 1.465166 18 H 5.892421 5.606587 3.831099 1.842485 4.158126 19 H 4.667679 2.360702 1.841880 3.828673 3.718183 16 17 18 19 16 O 0.000000 17 O 2.510530 0.000000 18 H 4.396703 5.462909 0.000000 19 H 4.024111 4.451838 5.177425 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 -0.940598 -0.380734 0.840926 2 6 0 -1.121733 0.974096 0.234509 3 6 0 -2.254555 1.154056 -0.669446 4 6 0 -3.120812 0.154014 -0.949240 5 6 0 -2.948127 -1.155878 -0.356042 6 6 0 -1.917462 -1.403250 0.485310 7 6 0 0.081326 -0.707418 1.676385 8 6 0 -0.293608 2.022704 0.468104 9 1 0 -2.382393 2.137973 -1.113088 10 1 0 -3.956338 0.322098 -1.622829 11 1 0 -3.659303 -1.941109 -0.596823 12 1 0 -1.788766 -2.387744 0.927180 13 1 0 0.829919 0.000363 2.012527 14 1 0 0.552261 1.978775 1.145841 15 16 0 2.318330 -0.069976 -0.459485 16 8 0 3.137466 0.543709 0.591714 17 8 0 2.952510 -1.069187 -1.323259 18 1 0 -0.472013 2.980348 -0.012807 19 1 0 0.156968 -1.712810 2.081085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6933442 0.5149307 0.4865375 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.4378437646 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001867 0.000347 -0.001560 Ang= 0.28 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) = -858.198463566 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 -0.000438530 -0.000153909 -0.000063482 2 6 -0.000304301 0.000116238 -0.000131662 3 6 0.000045867 -0.000126892 -0.000017407 4 6 0.000004148 0.000002021 0.000042198 5 6 0.000009520 -0.000015084 -0.000017551 6 6 0.000169099 0.000197415 0.000055034 7 6 -0.000210587 -0.000043085 0.000398512 8 6 0.000215564 0.000031376 -0.000478297 9 1 0.000064081 0.000100679 0.000008732 10 1 0.000007150 0.000084875 -0.000006025 11 1 -0.000005138 -0.000076714 0.000020256 12 1 0.000024291 -0.000106905 0.000016820 13 1 0.000536433 0.000009404 -0.000608987 14 1 -0.000047001 -0.000108860 0.000606384 15 16 0.001551503 0.000897654 0.000248088 16 8 -0.001356539 0.000285065 -0.002335713 17 8 -0.000292027 -0.001129149 0.002288924 18 1 0.000034526 -0.000167083 -0.000025107 19 1 -0.000008058 0.000202955 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335713 RMS 0.000582175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002760408 RMS 0.000439384 Search for a local minimum. Step number 11 out of a maximum of 102 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 8 9 10 11 DE= -9.87D-05 DEPred=-7.16D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 2.8528D+00 2.7592D-01 Trust test= 1.38D+00 RLast= 9.20D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00586 0.00851 0.01324 0.01440 Eigenvalues --- 0.01669 0.01733 0.01760 0.01988 0.02020 Eigenvalues --- 0.02051 0.02136 0.02173 0.02250 0.02389 Eigenvalues --- 0.02445 0.03360 0.04685 0.09234 0.11531 Eigenvalues --- 0.13799 0.15786 0.15994 0.16000 0.16000 Eigenvalues --- 0.16004 0.16091 0.18969 0.22000 0.22588 Eigenvalues --- 0.23265 0.24597 0.31839 0.33936 0.34306 Eigenvalues --- 0.34728 0.34788 0.34895 0.34914 0.34988 Eigenvalues --- 0.35289 0.35918 0.36013 0.36335 0.39786 Eigenvalues --- 0.53087 0.54288 0.54892 0.55288 0.98675 Eigenvalues --- 1.18594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.52202717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61229 -0.60227 -0.01002 Iteration 1 RMS(Cart)= 0.02263348 RMS(Int)= 0.00025688 Iteration 2 RMS(Cart)= 0.00032059 RMS(Int)= 0.00003099 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82583 -0.00003 0.00086 0.00051 0.00134 2.82717 R2 2.75554 0.00018 0.00026 0.00046 0.00071 2.75625 R3 2.56964 -0.00022 -0.00075 -0.00018 -0.00094 2.56870 R4 2.75978 0.00011 0.00028 0.00023 0.00051 2.76029 R5 2.56331 -0.00032 0.00036 -0.00080 -0.00044 2.56286 R6 2.55551 -0.00001 -0.00005 -0.00015 -0.00019 2.55532 R7 2.05386 0.00010 -0.00003 0.00024 0.00021 2.05407 R8 2.73686 0.00003 -0.00009 0.00040 0.00032 2.73718 R9 2.05284 0.00004 -0.00005 0.00008 0.00003 2.05287 R10 2.55731 -0.00002 -0.00005 -0.00018 -0.00022 2.55709 R11 2.05306 0.00004 -0.00005 0.00008 0.00004 2.05309 R12 2.05367 0.00011 -0.00004 0.00025 0.00021 2.05388 R13 2.04784 -0.00010 -0.00088 -0.00015 -0.00102 2.04681 R14 2.05304 -0.00020 -0.00013 -0.00038 -0.00051 2.05254 R15 2.04994 -0.00026 0.00021 -0.00063 -0.00042 2.04952 R16 2.05293 -0.00016 -0.00022 -0.00015 -0.00037 2.05256 R17 5.22287 0.00020 -0.00204 0.03924 0.03725 5.26011 R18 5.68483 -0.00007 -0.01301 0.01931 0.00627 5.69110 R19 2.77257 0.00276 0.00143 0.00141 0.00284 2.77541 R20 2.76876 0.00250 0.00073 0.00123 0.00196 2.77072 A1 2.04348 -0.00011 -0.00029 -0.00036 -0.00065 2.04283 A2 2.16260 -0.00003 0.00019 -0.00014 -0.00001 2.16259 A3 2.07697 0.00014 0.00012 0.00060 0.00074 2.07772 A4 2.04498 0.00001 -0.00056 0.00008 -0.00047 2.04451 A5 2.16110 -0.00003 0.00077 0.00011 0.00084 2.16194 A6 2.07704 0.00002 -0.00020 -0.00017 -0.00034 2.07670 A7 2.13391 0.00007 0.00072 0.00010 0.00080 2.13471 A8 2.04367 0.00003 -0.00001 0.00009 0.00008 2.04375 A9 2.10559 -0.00009 -0.00069 -0.00019 -0.00087 2.10472 A10 2.10333 -0.00004 -0.00021 -0.00003 -0.00024 2.10309 A11 2.10198 -0.00006 -0.00078 -0.00012 -0.00089 2.10109 A12 2.07787 0.00010 0.00098 0.00014 0.00113 2.07900 A13 2.10690 -0.00003 -0.00020 -0.00002 -0.00022 2.10667 A14 2.07701 0.00008 0.00097 0.00006 0.00103 2.07804 A15 2.09927 -0.00005 -0.00077 -0.00004 -0.00080 2.09847 A16 2.13372 0.00010 0.00058 0.00026 0.00082 2.13454 A17 2.04514 -0.00002 0.00009 -0.00027 -0.00017 2.04497 A18 2.10432 -0.00008 -0.00066 0.00001 -0.00065 2.10367 A19 2.15654 -0.00005 -0.00253 -0.00105 -0.00363 2.15291 A20 2.09846 0.00002 -0.00105 0.00123 0.00019 2.09865 A21 2.02726 0.00003 0.00376 -0.00008 0.00369 2.03094 A22 2.15596 -0.00004 -0.00054 -0.00036 -0.00094 2.15502 A23 2.10014 0.00000 -0.00218 0.00065 -0.00153 2.09861 A24 2.02676 0.00005 0.00287 -0.00026 0.00261 2.02937 A25 2.14801 -0.00052 0.01871 -0.00944 0.00932 2.15734 A26 2.18258 0.00029 0.02535 0.00134 0.02672 2.20930 A27 2.05555 0.00133 -0.00113 0.00297 0.00184 2.05739 A28 0.76929 -0.00013 0.00079 -0.00464 -0.00380 0.76550 A29 1.38977 0.00014 -0.00658 -0.00052 -0.00704 1.38272 A30 1.42197 0.00031 -0.00054 0.00838 0.00779 1.42976 D1 -0.00815 0.00005 0.00373 0.00321 0.00692 -0.00123 D2 -3.13865 0.00010 0.00327 0.00105 0.00431 -3.13435 D3 3.11607 0.00018 0.00462 0.00996 0.01454 3.13061 D4 -0.01443 0.00023 0.00416 0.00779 0.01192 -0.00251 D5 0.00139 -0.00001 -0.00224 -0.00082 -0.00305 -0.00166 D6 -3.13890 0.00002 -0.00368 0.00071 -0.00297 3.14132 D7 -3.12372 -0.00014 -0.00308 -0.00722 -0.01028 -3.13400 D8 0.01918 -0.00010 -0.00453 -0.00568 -0.01019 0.00898 D9 0.05120 0.00011 -0.00762 -0.00412 -0.01175 0.03945 D10 -3.13833 -0.00012 -0.00327 -0.00154 -0.00482 3.14004 D11 -3.10808 0.00024 -0.00672 0.00274 -0.00400 -3.11208 D12 -0.01442 0.00001 -0.00237 0.00532 0.00293 -0.01149 D13 0.01027 -0.00006 -0.00301 -0.00390 -0.00690 0.00338 D14 -3.13680 -0.00001 -0.00007 -0.00346 -0.00352 -3.14032 D15 3.14133 -0.00010 -0.00258 -0.00184 -0.00441 3.13692 D16 -0.00574 -0.00006 0.00037 -0.00140 -0.00103 -0.00677 D17 -0.04158 0.00024 0.00994 0.00355 0.01342 -0.02816 D18 3.12855 -0.00002 0.00436 0.00223 0.00654 3.13509 D19 3.11129 0.00029 0.00948 0.00135 0.01077 3.12206 D20 -0.00176 0.00003 0.00390 0.00003 0.00388 0.00212 D21 -0.00521 0.00002 0.00058 0.00201 0.00259 -0.00262 D22 3.13672 0.00002 0.00236 0.00037 0.00273 3.13944 D23 -3.14113 -0.00002 -0.00247 0.00155 -0.00091 3.14115 D24 0.00079 -0.00002 -0.00069 -0.00008 -0.00077 0.00002 D25 -0.00221 0.00002 0.00113 0.00064 0.00177 -0.00044 D26 3.14024 0.00000 0.00222 -0.00110 0.00112 3.14136 D27 3.13906 0.00002 -0.00061 0.00225 0.00163 3.14069 D28 -0.00168 -0.00001 0.00047 0.00052 0.00099 -0.00069 D29 0.00398 -0.00002 -0.00022 -0.00117 -0.00138 0.00260 D30 -3.13896 -0.00006 0.00128 -0.00276 -0.00147 -3.14043 D31 -3.13848 0.00000 -0.00132 0.00058 -0.00073 -3.13921 D32 0.00177 -0.00003 0.00018 -0.00100 -0.00082 0.00095 D33 -1.51737 -0.00036 -0.00381 0.00087 -0.00293 -1.52030 D34 1.67036 -0.00014 -0.00786 -0.00164 -0.00953 1.66083 D35 1.28395 -0.00034 -0.00700 -0.00225 -0.00936 1.27459 D36 -1.88507 -0.00008 -0.00173 -0.00096 -0.00279 -1.88787 D37 1.86152 0.00010 0.00029 0.00113 0.00139 1.86291 D38 0.31840 -0.00023 -0.00559 -0.01224 -0.01783 0.30057 D39 -1.73077 -0.00014 0.01003 -0.00459 0.00536 -1.72541 D40 -0.26705 -0.00025 0.00108 -0.01373 -0.01268 -0.27973 D41 -2.35434 0.00031 0.02625 0.00274 0.02893 -2.32542 D42 -3.13414 0.00048 0.02517 0.00835 0.03358 -3.10056 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.130056 0.001800 NO RMS Displacement 0.022689 0.001200 NO Predicted change in Energy=-4.122973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923822 -0.691478 -0.816231 2 6 0 1.001646 0.799844 -0.906469 3 6 0 2.165030 1.444169 -0.302333 4 6 0 3.142411 0.740931 0.313035 5 6 0 3.066509 -0.702984 0.398839 6 6 0 2.018150 -1.372601 -0.133681 7 6 0 -0.101301 -1.429107 -1.318941 8 6 0 0.058463 1.571271 -1.501957 9 1 0 2.220250 2.527790 -0.367232 10 1 0 3.995304 1.252357 0.750226 11 1 0 3.864896 -1.244698 0.898337 12 1 0 1.963499 -2.456027 -0.066749 13 1 0 -0.934746 -0.998970 -1.860713 14 1 0 -0.823970 1.169127 -1.987615 15 16 0 -2.309699 -0.069909 0.510515 16 8 0 -3.233318 -0.023731 -0.630461 17 8 0 -2.793508 -0.663888 1.760664 18 1 0 0.171857 2.651179 -1.528459 19 1 0 -0.096340 -2.510836 -1.221096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496075 0.000000 3 C 2.523029 1.460685 0.000000 4 C 2.872138 2.464455 1.352218 0.000000 5 C 2.463257 2.868097 2.431990 1.448453 0.000000 6 C 1.458546 2.519920 2.825635 2.435269 1.353152 7 C 1.359298 2.520882 3.798087 4.230140 3.676009 8 C 2.517756 1.356208 2.427525 3.673472 4.222985 9 H 3.499430 2.182103 1.086967 2.122736 3.426503 10 H 3.958066 3.451289 2.120041 1.086333 2.193056 11 H 3.449016 3.954198 3.400170 2.192553 1.086450 12 H 2.180891 3.497282 3.912498 3.428500 2.122866 13 H 2.154012 2.809969 4.243358 4.937169 4.604695 14 H 2.808695 2.153629 3.442375 4.605271 4.933131 15 S 3.549967 3.705309 4.793366 5.515611 5.414505 16 O 4.214524 4.323121 5.603977 6.490363 6.419397 17 O 4.523240 4.864083 5.769486 6.269313 6.016302 18 H 3.499439 2.121995 2.633059 3.983006 4.831552 19 H 2.124784 3.502165 4.647578 4.839117 3.986995 6 7 8 9 10 6 C 0.000000 7 C 2.429014 0.000000 8 C 3.791956 3.010197 0.000000 9 H 3.912601 4.685338 2.622185 0.000000 10 H 3.403063 5.315438 4.546730 2.454844 0.000000 11 H 2.119409 4.547643 5.308486 4.305600 2.504840 12 H 1.086866 2.624110 4.680610 4.999464 4.306714 13 H 3.441196 1.083127 2.778724 4.962109 6.015885 14 H 4.239705 2.778524 1.084560 3.706600 5.543294 15 S 4.565334 3.173539 3.514499 5.295179 6.446620 16 O 5.444644 3.501230 3.760234 6.026687 7.469115 17 O 5.219470 4.161431 4.875897 6.312886 7.126076 18 H 4.641660 4.094782 1.086168 2.357878 4.665604 19 H 2.636118 1.086156 4.094684 5.611009 5.898244 11 12 13 14 15 11 H 0.000000 12 H 2.452350 0.000000 13 H 5.541597 3.706905 0.000000 14 H 6.011716 4.959985 2.174631 0.000000 15 S 6.297314 4.928186 2.894196 3.159629 0.000000 16 O 7.362922 5.765478 2.783531 3.011600 1.468683 17 O 6.739088 5.401881 4.084317 4.613959 1.466204 18 H 5.891157 5.606258 3.828648 1.843630 4.209495 19 H 4.667600 2.361876 1.843305 3.828723 3.722305 16 17 18 19 16 O 0.000000 17 O 2.514102 0.000000 18 H 4.422302 5.531852 0.000000 19 H 4.046624 4.424570 5.178107 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 -0.945247 -0.371381 0.835482 2 6 0 -1.142446 0.977279 0.218662 3 6 0 -2.287268 1.140981 -0.673629 4 6 0 -3.145827 0.130968 -0.940543 5 6 0 -2.954499 -1.174044 -0.341919 6 6 0 -1.915085 -1.405529 0.492979 7 6 0 0.079041 -0.679083 1.674437 8 6 0 -0.321010 2.034594 0.434598 9 1 0 -2.429173 2.120783 -1.122346 10 1 0 -3.988575 0.288061 -1.607790 11 1 0 -3.658573 -1.968749 -0.572350 12 1 0 -1.773564 -2.386152 0.939779 13 1 0 0.822179 0.040367 1.995842 14 1 0 0.538249 1.999364 1.095434 15 16 0 2.345288 -0.071970 -0.462592 16 8 0 3.149047 0.592609 0.571496 17 8 0 2.989873 -1.114242 -1.267535 18 1 0 -0.516694 2.987130 -0.049287 19 1 0 0.164235 -1.678934 2.090100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6980339 0.5094744 0.4788293 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 640.8198561182 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009096 0.000544 -0.002298 Ang= 1.08 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) = -858.198518944 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.000114266 0.000141177 -0.000100202 2 6 -0.000137035 -0.000072320 -0.000111208 3 6 0.000010662 -0.000014396 0.000024553 4 6 -0.000010640 0.000023399 0.000001709 5 6 -0.000024129 0.000014465 -0.000026469 6 6 -0.000061731 0.000050359 0.000050464 7 6 -0.000258571 0.000211627 0.000967231 8 6 0.000314417 -0.000237576 -0.000012339 9 1 0.000010928 0.000040697 -0.000023809 10 1 0.000042494 -0.000024056 0.000017577 11 1 0.000045106 0.000013961 0.000009404 12 1 -0.000003798 -0.000053990 -0.000011664 13 1 0.000215173 -0.000186443 -0.001100222 14 1 -0.000109206 0.000018219 0.000291351 15 16 0.000377694 0.000603121 0.000009689 16 8 -0.000131544 0.000130747 -0.000804436 17 8 -0.000013817 -0.000686929 0.000937896 18 1 -0.000195058 -0.000042389 -0.000066343 19 1 -0.000185212 0.000070326 -0.000053181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100222 RMS 0.000305481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001082423 RMS 0.000238412 Search for a local minimum. Step number 12 out of a maximum of 102 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 8 9 10 11 12 DE= -5.54D-05 DEPred=-4.12D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 2.8528D+00 2.3968D-01 Trust test= 1.34D+00 RLast= 7.99D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00522 0.00687 0.01354 0.01414 Eigenvalues --- 0.01667 0.01730 0.01764 0.01985 0.02012 Eigenvalues --- 0.02050 0.02134 0.02177 0.02246 0.02367 Eigenvalues --- 0.02442 0.03324 0.04349 0.09232 0.10808 Eigenvalues --- 0.14234 0.15994 0.15998 0.16000 0.16001 Eigenvalues --- 0.16008 0.17210 0.19696 0.22004 0.22655 Eigenvalues --- 0.23300 0.24591 0.31957 0.33924 0.34326 Eigenvalues --- 0.34753 0.34788 0.34897 0.34914 0.34999 Eigenvalues --- 0.35388 0.35928 0.36013 0.36308 0.39630 Eigenvalues --- 0.53099 0.54504 0.54896 0.55307 0.84838 Eigenvalues --- 1.18708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.27080818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30887 0.06509 -0.46531 0.09135 Iteration 1 RMS(Cart)= 0.02780281 RMS(Int)= 0.00040753 Iteration 2 RMS(Cart)= 0.00045699 RMS(Int)= 0.00003909 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82717 -0.00019 0.00048 -0.00039 0.00008 2.82725 R2 2.75625 -0.00001 0.00040 -0.00044 -0.00004 2.75621 R3 2.56870 0.00004 -0.00078 0.00048 -0.00032 2.56839 R4 2.76029 0.00005 0.00032 -0.00010 0.00022 2.76051 R5 2.56286 -0.00022 0.00005 -0.00025 -0.00019 2.56267 R6 2.55532 0.00001 -0.00005 0.00009 0.00005 2.55537 R7 2.05407 0.00004 0.00010 0.00007 0.00017 2.05424 R8 2.73718 -0.00001 0.00003 -0.00009 -0.00005 2.73713 R9 2.05287 0.00003 0.00001 0.00004 0.00005 2.05292 R10 2.55709 0.00004 -0.00006 0.00016 0.00010 2.55719 R11 2.05309 0.00003 0.00001 0.00005 0.00006 2.05315 R12 2.05388 0.00005 0.00010 0.00010 0.00020 2.05408 R13 2.04681 0.00008 -0.00060 -0.00003 -0.00065 2.04616 R14 2.05254 -0.00008 -0.00034 -0.00009 -0.00043 2.05210 R15 2.04952 -0.00014 0.00002 -0.00033 -0.00029 2.04923 R16 2.05256 -0.00006 -0.00035 0.00003 -0.00032 2.05224 R17 5.26011 -0.00004 0.01179 -0.03810 -0.02627 5.23384 R18 5.69110 -0.00016 -0.00688 -0.03423 -0.04115 5.64995 R19 2.77541 0.00097 0.00231 0.00130 0.00361 2.77902 R20 2.77072 0.00108 0.00178 0.00120 0.00298 2.77370 A1 2.04283 0.00001 -0.00030 0.00008 -0.00022 2.04261 A2 2.16259 -0.00008 -0.00038 -0.00047 -0.00090 2.16169 A3 2.07772 0.00007 0.00066 0.00041 0.00114 2.07886 A4 2.04451 0.00005 -0.00041 0.00030 -0.00013 2.04438 A5 2.16194 -0.00011 0.00047 -0.00052 -0.00007 2.16187 A6 2.07670 0.00006 -0.00008 0.00022 0.00019 2.07690 A7 2.13471 -0.00003 0.00062 -0.00027 0.00034 2.13505 A8 2.04375 0.00001 0.00010 0.00014 0.00024 2.04400 A9 2.10472 0.00002 -0.00071 0.00013 -0.00058 2.10414 A10 2.10309 -0.00003 -0.00021 -0.00009 -0.00029 2.10280 A11 2.10109 0.00006 -0.00074 0.00021 -0.00053 2.10056 A12 2.07900 -0.00003 0.00095 -0.00012 0.00082 2.07982 A13 2.10667 0.00001 -0.00022 0.00020 -0.00002 2.10665 A14 2.07804 -0.00004 0.00090 -0.00020 0.00070 2.07875 A15 2.09847 0.00003 -0.00068 0.00000 -0.00068 2.09779 A16 2.13454 -0.00002 0.00054 -0.00022 0.00031 2.13485 A17 2.04497 0.00000 0.00005 0.00006 0.00013 2.04510 A18 2.10367 0.00002 -0.00060 0.00015 -0.00044 2.10323 A19 2.15291 0.00011 -0.00262 -0.00021 -0.00290 2.15001 A20 2.09865 0.00013 -0.00036 0.00101 0.00072 2.09937 A21 2.03094 -0.00025 0.00295 -0.00080 0.00222 2.03316 A22 2.15502 0.00010 -0.00006 -0.00019 -0.00027 2.15475 A23 2.09861 0.00016 -0.00180 0.00114 -0.00064 2.09797 A24 2.02937 -0.00025 0.00188 -0.00091 0.00099 2.03036 A25 2.15734 -0.00101 0.00866 0.00197 0.01065 2.16799 A26 2.20930 -0.00011 0.01718 0.01607 0.03329 2.24259 A27 2.05739 0.00074 0.00062 0.00086 0.00147 2.05886 A28 0.76550 -0.00011 -0.00096 0.00431 0.00336 0.76885 A29 1.38272 0.00004 -0.00405 -0.00773 -0.01176 1.37096 A30 1.42976 0.00005 0.00235 0.00213 0.00444 1.43420 D1 -0.00123 0.00007 0.00394 0.00434 0.00825 0.00702 D2 -3.13435 0.00019 0.00440 0.00494 0.00932 -3.12503 D3 3.13061 0.00010 0.00461 0.00622 0.01078 3.14139 D4 -0.00251 0.00022 0.00508 0.00681 0.01185 0.00934 D5 -0.00166 -0.00007 -0.00230 -0.00340 -0.00569 -0.00736 D6 3.14132 -0.00001 -0.00317 -0.00079 -0.00396 3.13736 D7 -3.13400 -0.00010 -0.00292 -0.00518 -0.00808 3.14110 D8 0.00898 -0.00004 -0.00380 -0.00256 -0.00635 0.00264 D9 0.03945 0.00031 -0.00333 0.00155 -0.00182 0.03764 D10 3.14004 0.00002 -0.00236 0.00151 -0.00085 3.13918 D11 -3.11208 0.00034 -0.00265 0.00346 0.00075 -3.11132 D12 -0.01149 0.00005 -0.00168 0.00342 0.00172 -0.00978 D13 0.00338 -0.00003 -0.00328 -0.00292 -0.00619 -0.00281 D14 -3.14032 0.00000 -0.00064 -0.00307 -0.00369 3.13918 D15 3.13692 -0.00014 -0.00372 -0.00349 -0.00720 3.12972 D16 -0.00677 -0.00011 -0.00108 -0.00363 -0.00471 -0.01148 D17 -0.02816 0.00011 0.00618 0.00111 0.00721 -0.02095 D18 3.13509 -0.00015 0.00335 -0.00153 0.00176 3.13684 D19 3.12206 0.00023 0.00666 0.00172 0.00830 3.13036 D20 0.00212 -0.00003 0.00382 -0.00092 0.00284 0.00497 D21 -0.00262 -0.00002 0.00073 0.00024 0.00097 -0.00165 D22 3.13944 0.00000 0.00205 -0.00021 0.00183 3.14128 D23 3.14115 -0.00005 -0.00200 0.00039 -0.00160 3.13954 D24 0.00002 -0.00002 -0.00068 -0.00006 -0.00074 -0.00072 D25 -0.00044 0.00003 0.00116 0.00096 0.00211 0.00167 D26 3.14136 0.00001 0.00185 -0.00029 0.00156 -3.14027 D27 3.14069 0.00000 -0.00014 0.00141 0.00126 -3.14123 D28 -0.00069 -0.00001 0.00055 0.00015 0.00071 0.00001 D29 0.00260 0.00002 -0.00028 0.00074 0.00047 0.00306 D30 -3.14043 -0.00004 0.00063 -0.00196 -0.00132 3.14143 D31 -3.13921 0.00004 -0.00098 0.00201 0.00103 -3.13818 D32 0.00095 -0.00002 -0.00007 -0.00069 -0.00076 0.00019 D33 -1.52030 -0.00029 -0.00459 -0.00914 -0.01374 -1.53404 D34 1.66083 -0.00002 -0.00547 -0.00914 -0.01464 1.64619 D35 1.27459 -0.00037 -0.00375 -0.00949 -0.01336 1.26123 D36 -1.88787 -0.00012 -0.00107 -0.00692 -0.00811 -1.89598 D37 1.86291 -0.00005 0.00135 -0.00065 0.00059 1.86350 D38 0.30057 -0.00010 -0.00639 -0.01099 -0.01740 0.28317 D39 -1.72541 -0.00025 0.00546 0.00734 0.01269 -1.71271 D40 -0.27973 -0.00024 -0.00276 -0.00606 -0.00881 -0.28855 D41 -2.32542 0.00035 0.01910 0.02402 0.04301 -2.28240 D42 -3.10056 0.00046 0.02028 0.01983 0.04021 -3.06035 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.164800 0.001800 NO RMS Displacement 0.027776 0.001200 NO Predicted change in Energy=-3.027962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920225 -0.684507 -0.802927 2 6 0 1.007040 0.805611 -0.904817 3 6 0 2.181617 1.446207 -0.318355 4 6 0 3.157874 0.741611 0.297296 5 6 0 3.069879 -0.700475 0.400206 6 6 0 2.012504 -1.366917 -0.118427 7 6 0 -0.110027 -1.418685 -1.299719 8 6 0 0.061848 1.579116 -1.494167 9 1 0 2.245460 2.528705 -0.394627 10 1 0 4.018060 1.251189 0.722250 11 1 0 3.866382 -1.244140 0.900662 12 1 0 1.949782 -2.449203 -0.039520 13 1 0 -0.940044 -0.983928 -1.842376 14 1 0 -0.832162 1.179759 -1.960208 15 16 0 -2.328010 -0.089406 0.500660 16 8 0 -3.241589 -0.009499 -0.648963 17 8 0 -2.810693 -0.751097 1.718676 18 1 0 0.183527 2.657647 -1.530948 19 1 0 -0.112720 -2.499548 -1.195016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496119 0.000000 3 C 2.523066 1.460799 0.000000 4 C 2.872521 2.464805 1.352242 0.000000 5 C 2.463492 2.868220 2.431785 1.448429 0.000000 6 C 1.458525 2.519771 2.825285 2.435280 1.353206 7 C 1.359131 2.520174 3.797672 4.230427 3.676598 8 C 2.517661 1.356108 2.427678 3.673708 4.222965 9 H 3.499670 2.182438 1.087059 2.122490 3.426227 10 H 3.958493 3.451396 2.119767 1.086359 2.193571 11 H 3.448948 3.954374 3.400353 2.192998 1.086483 12 H 2.181038 3.497330 3.912251 3.428443 2.122740 13 H 2.151908 2.805815 4.239453 4.934431 4.603151 14 H 2.808140 2.153253 3.442316 4.605289 4.932824 15 S 3.550284 3.728133 4.833801 5.552195 5.433295 16 O 4.219009 4.333671 5.624904 6.512503 6.435280 17 O 4.503628 4.886833 5.822439 6.314451 6.026778 18 H 3.498962 2.121380 2.632553 3.982514 4.830877 19 H 2.124873 3.501736 4.647742 4.840341 3.988776 6 7 8 9 10 6 C 0.000000 7 C 2.429664 0.000000 8 C 3.791679 3.009013 0.000000 9 H 3.912343 4.685019 2.622760 0.000000 10 H 3.403450 5.315796 4.546609 2.453889 0.000000 11 H 2.119075 4.547963 5.308527 4.305755 2.506293 12 H 1.086970 2.625430 4.680560 4.999310 4.307084 13 H 3.440381 1.082783 2.773848 4.958024 6.012973 14 H 4.239085 2.776623 1.084405 3.707082 5.543044 15 S 4.566767 3.150840 3.531957 5.345342 6.489908 16 O 5.452480 3.495135 3.761750 6.051023 7.494802 17 O 5.197827 4.104873 4.899362 6.386536 7.185672 18 H 4.640850 4.093424 1.085996 2.357842 4.664619 19 H 2.637892 1.085926 4.093344 5.611147 5.899770 11 12 13 14 15 11 H 0.000000 12 H 2.451423 0.000000 13 H 5.540189 3.707885 0.000000 14 H 6.011337 4.959599 2.169577 0.000000 15 S 6.313786 4.915276 2.866432 3.147096 0.000000 16 O 7.378951 5.768354 2.769631 2.989823 1.470593 17 O 6.745040 5.351350 4.029222 4.601845 1.467781 18 H 5.890678 5.605705 3.823672 1.843920 4.240466 19 H 4.669172 2.364661 1.844084 3.826280 3.686680 16 17 18 19 16 O 0.000000 17 O 2.518204 0.000000 18 H 4.429784 5.580766 0.000000 19 H 4.035881 4.338864 5.176609 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 -0.936674 -0.367431 0.822137 2 6 0 -1.156079 0.978934 0.207699 3 6 0 -2.320489 1.133172 -0.660802 4 6 0 -3.173627 0.115066 -0.914127 5 6 0 -2.956947 -1.189428 -0.323119 6 6 0 -1.900403 -1.411462 0.492714 7 6 0 0.100608 -0.662260 1.649397 8 6 0 -0.337058 2.041787 0.404111 9 1 0 -2.480856 2.112194 -1.105207 10 1 0 -4.030148 0.265659 -1.565180 11 1 0 -3.655762 -1.991813 -0.542847 12 1 0 -1.740923 -2.391647 0.934649 13 1 0 0.837823 0.067878 1.958965 14 1 0 0.540061 2.011013 1.041017 15 16 0 2.357534 -0.068662 -0.467611 16 8 0 3.150972 0.640406 0.547437 17 8 0 3.004192 -1.157544 -1.209602 18 1 0 -0.550826 2.992288 -0.075722 19 1 0 0.202796 -1.660146 2.065350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7134192 0.5084180 0.4740098 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 640.4775664814 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006564 -0.001105 -0.002188 Ang= 0.80 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) = -858.198554468 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540272 0.000372142 0.000099538 2 6 -0.000011182 -0.000134794 -0.000009411 3 6 0.000025484 0.000080263 -0.000010738 4 6 -0.000041705 0.000059188 -0.000018384 5 6 -0.000031497 0.000039912 -0.000028575 6 6 -0.000213803 -0.000099477 -0.000058079 7 6 -0.000443803 0.000275125 0.001084183 8 6 0.000367558 -0.000328069 0.000223945 9 1 -0.000032608 -0.000016965 -0.000048158 10 1 0.000048075 -0.000104087 0.000032040 11 1 0.000063511 0.000084000 0.000006823 12 1 -0.000029820 0.000013330 -0.000029491 13 1 0.000179058 -0.000437856 -0.001531646 14 1 -0.000131384 0.000087761 0.000098688 15 16 -0.001081335 0.000167560 0.000115208 16 8 0.000998163 -0.000121706 0.000905906 17 8 0.000322006 0.000043003 -0.000670102 18 1 -0.000265723 0.000072505 -0.000096161 19 1 -0.000261266 -0.000051836 -0.000065584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531646 RMS 0.000389951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001256036 RMS 0.000238210 Search for a local minimum. Step number 13 out of a maximum of 102 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 8 9 10 11 12 13 DE= -3.55D-05 DEPred=-3.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 2.8528D+00 2.8974D-01 Trust test= 1.17D+00 RLast= 9.66D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00319 0.00632 0.01350 0.01412 Eigenvalues --- 0.01673 0.01722 0.01761 0.01981 0.01996 Eigenvalues --- 0.02050 0.02136 0.02176 0.02247 0.02335 Eigenvalues --- 0.02440 0.03296 0.03840 0.07875 0.10340 Eigenvalues --- 0.13988 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.16016 0.17109 0.19287 0.22004 0.22749 Eigenvalues --- 0.23292 0.24607 0.31971 0.33928 0.34297 Eigenvalues --- 0.34744 0.34788 0.34894 0.34914 0.35015 Eigenvalues --- 0.35242 0.35935 0.36013 0.36323 0.39167 Eigenvalues --- 0.53105 0.54468 0.54858 0.55311 1.07249 Eigenvalues --- 1.19137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.32336795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03977 0.77722 -0.97692 0.03369 0.12624 Iteration 1 RMS(Cart)= 0.02082668 RMS(Int)= 0.00027617 Iteration 2 RMS(Cart)= 0.00032582 RMS(Int)= 0.00004404 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82725 -0.00019 0.00030 -0.00016 0.00013 2.82738 R2 2.75621 -0.00019 0.00055 -0.00047 0.00007 2.75628 R3 2.56839 0.00041 -0.00063 0.00011 -0.00058 2.56781 R4 2.76051 -0.00003 0.00034 0.00010 0.00044 2.76095 R5 2.56267 -0.00014 -0.00051 -0.00003 -0.00047 2.56221 R6 2.55537 0.00000 -0.00010 0.00002 -0.00007 2.55530 R7 2.05424 -0.00002 0.00026 -0.00008 0.00018 2.05443 R8 2.73713 -0.00002 0.00026 -0.00008 0.00019 2.73733 R9 2.05292 0.00000 0.00008 -0.00001 0.00007 2.05300 R10 2.55719 0.00010 -0.00013 0.00013 0.00000 2.55719 R11 2.05315 0.00001 0.00008 0.00001 0.00009 2.05324 R12 2.05408 -0.00001 0.00027 -0.00005 0.00021 2.05429 R13 2.04616 0.00011 -0.00032 -0.00009 -0.00048 2.04568 R14 2.05210 0.00005 -0.00053 0.00012 -0.00042 2.05169 R15 2.04923 -0.00002 -0.00038 0.00011 -0.00021 2.04902 R16 2.05224 0.00005 -0.00039 0.00006 -0.00033 2.05190 R17 5.23384 0.00003 0.03186 0.01285 0.04466 5.27850 R18 5.64995 -0.00011 0.00578 -0.01196 -0.00614 5.64381 R19 2.77902 -0.00092 0.00280 0.00008 0.00288 2.78190 R20 2.77370 -0.00068 0.00245 0.00008 0.00253 2.77624 A1 2.04261 0.00007 -0.00037 0.00023 -0.00013 2.04248 A2 2.16169 -0.00006 -0.00071 -0.00024 -0.00101 2.16068 A3 2.07886 -0.00002 0.00108 0.00000 0.00115 2.08000 A4 2.04438 0.00010 -0.00015 0.00002 -0.00018 2.04421 A5 2.16187 -0.00015 0.00016 -0.00035 -0.00013 2.16174 A6 2.07690 0.00005 -0.00002 0.00031 0.00028 2.07718 A7 2.13505 -0.00011 0.00040 -0.00017 0.00022 2.13527 A8 2.04400 0.00000 0.00018 -0.00008 0.00010 2.04410 A9 2.10414 0.00011 -0.00058 0.00024 -0.00033 2.10381 A10 2.10280 -0.00001 -0.00016 -0.00007 -0.00023 2.10257 A11 2.10056 0.00013 -0.00053 0.00042 -0.00011 2.10045 A12 2.07982 -0.00012 0.00069 -0.00035 0.00034 2.08016 A13 2.10665 0.00006 -0.00017 0.00023 0.00005 2.10670 A14 2.07875 -0.00014 0.00061 -0.00038 0.00023 2.07898 A15 2.09779 0.00008 -0.00044 0.00015 -0.00029 2.09750 A16 2.13485 -0.00011 0.00046 -0.00028 0.00014 2.13500 A17 2.04510 0.00001 -0.00009 0.00009 0.00001 2.04510 A18 2.10323 0.00010 -0.00036 0.00019 -0.00016 2.10307 A19 2.15001 0.00015 -0.00236 -0.00010 -0.00259 2.14742 A20 2.09937 0.00019 0.00073 0.00072 0.00157 2.10094 A21 2.03316 -0.00035 0.00150 -0.00063 0.00099 2.03416 A22 2.15475 0.00010 0.00008 0.00021 0.00041 2.15516 A23 2.09797 0.00024 -0.00070 0.00081 0.00007 2.09804 A24 2.03036 -0.00034 0.00056 -0.00096 -0.00042 2.02994 A25 2.16799 -0.00126 -0.00401 -0.00894 -0.01298 2.15501 A26 2.24259 -0.00026 0.00822 0.00778 0.01604 2.25862 A27 2.05886 -0.00002 0.00280 -0.00074 0.00206 2.06092 A28 0.76885 -0.00007 -0.00351 0.00005 -0.00342 0.76543 A29 1.37096 0.00038 -0.00179 -0.00107 -0.00276 1.36820 A30 1.43420 0.00017 0.00704 0.00444 0.01134 1.44554 D1 0.00702 0.00008 0.00440 0.00707 0.01148 0.01850 D2 -3.12503 0.00021 0.00440 0.00932 0.01373 -3.11130 D3 3.14139 0.00010 0.00768 0.00522 0.01289 -3.12890 D4 0.00934 0.00022 0.00768 0.00746 0.01514 0.02448 D5 -0.00736 -0.00008 -0.00212 -0.00614 -0.00827 -0.01562 D6 3.13736 -0.00002 -0.00163 -0.00400 -0.00563 3.13173 D7 3.14110 -0.00009 -0.00520 -0.00438 -0.00960 3.13150 D8 0.00264 -0.00003 -0.00471 -0.00224 -0.00696 -0.00433 D9 0.03764 0.00041 -0.00140 0.00280 0.00141 0.03904 D10 3.13918 0.00010 -0.00169 0.00255 0.00089 3.14007 D11 -3.11132 0.00042 0.00192 0.00092 0.00284 -3.10848 D12 -0.00978 0.00011 0.00164 0.00066 0.00232 -0.00745 D13 -0.00281 -0.00003 -0.00421 -0.00402 -0.00824 -0.01105 D14 3.13918 -0.00001 -0.00238 -0.00273 -0.00511 3.13407 D15 3.12972 -0.00015 -0.00422 -0.00615 -0.01038 3.11934 D16 -0.01148 -0.00013 -0.00238 -0.00486 -0.00724 -0.01872 D17 -0.02095 0.00006 0.00354 0.00329 0.00684 -0.01411 D18 3.13684 -0.00017 0.00258 -0.00113 0.00145 3.13829 D19 3.13036 0.00019 0.00354 0.00557 0.00913 3.13949 D20 0.00497 -0.00004 0.00258 0.00115 0.00374 0.00870 D21 -0.00165 -0.00002 0.00146 -0.00050 0.00096 -0.00068 D22 3.14128 0.00000 0.00139 0.00099 0.00238 -3.13953 D23 3.13954 -0.00005 -0.00043 -0.00184 -0.00227 3.13727 D24 -0.00072 -0.00003 -0.00051 -0.00035 -0.00086 -0.00158 D25 0.00167 0.00003 0.00113 0.00184 0.00297 0.00464 D26 -3.14027 0.00001 0.00059 0.00168 0.00226 -3.13800 D27 -3.14123 0.00000 0.00120 0.00037 0.00157 -3.13966 D28 0.00001 -0.00002 0.00066 0.00021 0.00086 0.00088 D29 0.00306 0.00002 -0.00070 0.00169 0.00099 0.00406 D30 3.14143 -0.00004 -0.00120 -0.00052 -0.00173 3.13970 D31 -3.13818 0.00004 -0.00015 0.00186 0.00171 -3.13647 D32 0.00019 -0.00002 -0.00066 -0.00035 -0.00101 -0.00083 D33 -1.53404 -0.00020 -0.00367 -0.00283 -0.00648 -1.54052 D34 1.64619 0.00009 -0.00343 -0.00262 -0.00600 1.64019 D35 1.26123 -0.00034 -0.00203 -0.00507 -0.00707 1.25416 D36 -1.89598 -0.00012 -0.00107 -0.00080 -0.00187 -1.89785 D37 1.86350 -0.00018 0.00203 -0.00262 -0.00065 1.86285 D38 0.28317 -0.00005 -0.01059 -0.01017 -0.02084 0.26233 D39 -1.71271 -0.00040 -0.00068 -0.00078 -0.00149 -1.71420 D40 -0.28855 -0.00003 -0.01036 -0.00687 -0.01724 -0.30579 D41 -2.28240 0.00032 0.01105 0.01706 0.02799 -2.25442 D42 -3.06035 0.00041 0.01552 0.01767 0.03332 -3.02703 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.135694 0.001800 NO RMS Displacement 0.020870 0.001200 NO Predicted change in Energy=-3.301433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919139 -0.679543 -0.799422 2 6 0 1.012563 0.809651 -0.909642 3 6 0 2.193990 1.447433 -0.333375 4 6 0 3.165970 0.742327 0.288346 5 6 0 3.066844 -0.697894 0.407420 6 6 0 2.004995 -1.362127 -0.104874 7 6 0 -0.110944 -1.411333 -1.299240 8 6 0 0.066522 1.584630 -1.495111 9 1 0 2.265259 2.528796 -0.419873 10 1 0 4.030182 1.250281 0.707133 11 1 0 3.858866 -1.242245 0.914300 12 1 0 1.934902 -2.443229 -0.015122 13 1 0 -0.933068 -0.973329 -1.850723 14 1 0 -0.836211 1.188247 -1.946381 15 16 0 -2.340796 -0.107729 0.512257 16 8 0 -3.249796 0.010702 -0.639620 17 8 0 -2.821679 -0.822903 1.702046 18 1 0 0.193709 2.662054 -1.539689 19 1 0 -0.121494 -2.491351 -1.188750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496188 0.000000 3 C 2.523188 1.461034 0.000000 4 C 2.872840 2.465131 1.352204 0.000000 5 C 2.463624 2.868348 2.431683 1.448531 0.000000 6 C 1.458562 2.519761 2.825166 2.435408 1.353208 7 C 1.358825 2.519291 3.797125 4.230467 3.676958 8 C 2.517424 1.355861 2.427874 3.673795 4.222733 9 H 3.499934 2.182792 1.087155 2.122339 3.426147 10 H 3.958854 3.451687 2.119700 1.086399 2.193909 11 H 3.448982 3.954553 3.400423 2.193275 1.086529 12 H 2.181167 3.497443 3.912245 3.428613 2.122741 13 H 2.149934 2.801809 4.235673 4.931654 4.601562 14 H 2.808097 2.153167 3.442540 4.605464 4.932722 15 S 3.560147 3.756115 4.868050 5.576487 5.440759 16 O 4.228710 4.344989 5.638509 6.523684 6.441921 17 O 4.502400 4.918085 5.869779 6.348262 6.030455 18 H 3.498645 2.121055 2.632797 3.982637 4.830672 19 H 2.125357 3.501515 4.648350 4.842098 3.991209 6 7 8 9 10 6 C 0.000000 7 C 2.430253 0.000000 8 C 3.791282 3.007600 0.000000 9 H 3.912319 4.684468 2.623362 0.000000 10 H 3.403735 5.315886 4.546677 2.453507 0.000000 11 H 2.118944 4.548378 5.308330 4.305851 2.506982 12 H 1.087083 2.626643 4.680263 4.999399 4.307420 13 H 3.439676 1.082529 2.769259 4.953939 6.010069 14 H 4.238869 2.775359 1.084293 3.707616 5.543173 15 S 4.565114 3.154861 3.562133 5.388495 6.517018 16 O 5.457421 3.508515 3.769228 6.066705 7.506556 17 O 5.181940 4.086815 4.935558 6.450842 7.227444 18 H 4.640418 4.091835 1.085820 2.358615 4.664744 19 H 2.640435 1.085707 4.091801 5.611563 5.901746 11 12 13 14 15 11 H 0.000000 12 H 2.451086 0.000000 13 H 5.538980 3.708813 0.000000 14 H 6.011201 4.959480 2.165859 0.000000 15 S 6.315424 4.900437 2.883511 3.160417 0.000000 16 O 7.383605 5.769998 2.793262 2.986575 1.472117 17 O 6.739887 5.310291 4.026368 4.614957 1.469122 18 H 5.890585 5.605352 3.818688 1.843432 4.278539 19 H 4.671868 2.368224 1.844248 3.824169 3.674286 16 17 18 19 16 O 0.000000 17 O 2.522217 0.000000 18 H 4.438188 5.634389 0.000000 19 H 4.043277 4.293182 5.174949 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 -0.935152 -0.354800 0.821431 2 6 0 -1.172083 0.983748 0.196346 3 6 0 -2.346339 1.119476 -0.662327 4 6 0 -3.187904 0.089300 -0.905153 5 6 0 -2.948887 -1.210058 -0.311199 6 6 0 -1.884767 -1.414039 0.499489 7 6 0 0.104724 -0.627522 1.652505 8 6 0 -0.359095 2.054401 0.372732 9 1 0 -2.522395 2.094087 -1.110705 10 1 0 -4.050854 0.225986 -1.550828 11 1 0 -3.637330 -2.023302 -0.523862 12 1 0 -1.709594 -2.390113 0.944847 13 1 0 0.828362 0.117934 1.956664 14 1 0 0.528948 2.035145 0.994585 15 16 0 2.369420 -0.073699 -0.472956 16 8 0 3.151218 0.688835 0.514192 17 8 0 3.022870 -1.201639 -1.150506 18 1 0 -0.586278 2.998748 -0.112655 19 1 0 0.222726 -1.619886 2.076827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7136911 0.5071281 0.4701787 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 639.7147984426 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009643 -0.000071 -0.002303 Ang= 1.14 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) = -858.198599201 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667450 0.000471425 0.000354733 2 6 0.000133760 -0.000133852 0.000080068 3 6 0.000018569 0.000173864 -0.000071036 4 6 -0.000079705 0.000062596 -0.000018160 5 6 -0.000036003 0.000028185 -0.000027628 6 6 -0.000233428 -0.000242431 -0.000134526 7 6 -0.000540547 0.000307491 0.001100497 8 6 0.000321431 -0.000271600 0.000333516 9 1 -0.000060231 -0.000075866 -0.000066688 10 1 0.000033481 -0.000144006 0.000026154 11 1 0.000056163 0.000118901 -0.000005852 12 1 -0.000034020 0.000083264 -0.000040359 13 1 -0.000071778 -0.000490109 -0.001652362 14 1 -0.000163018 0.000032648 0.000017078 15 16 -0.002183423 -0.000226425 -0.000056092 16 8 0.002002194 -0.000510063 0.002413908 17 8 0.000613215 0.000797082 -0.002108546 18 1 -0.000222361 0.000196564 -0.000098298 19 1 -0.000221750 -0.000177669 -0.000046408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413908 RMS 0.000682166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002709542 RMS 0.000445045 Search for a local minimum. Step number 14 out of a maximum of 102 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 8 9 10 11 12 13 14 DE= -4.47D-05 DEPred=-3.30D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 2.8528D+00 2.4755D-01 Trust test= 1.35D+00 RLast= 8.25D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00281 0.00624 0.01330 0.01418 Eigenvalues --- 0.01673 0.01721 0.01758 0.01951 0.01989 Eigenvalues --- 0.02050 0.02126 0.02176 0.02210 0.02287 Eigenvalues --- 0.02442 0.03270 0.03358 0.06416 0.10197 Eigenvalues --- 0.14636 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.16045 0.16428 0.19032 0.22002 0.22730 Eigenvalues --- 0.23243 0.24615 0.31920 0.33930 0.34280 Eigenvalues --- 0.34734 0.34788 0.34894 0.34914 0.35007 Eigenvalues --- 0.35235 0.35933 0.36014 0.36346 0.39400 Eigenvalues --- 0.53089 0.54319 0.54876 0.55311 1.18401 Eigenvalues --- 1.76551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.39763491D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20194 -0.56777 -0.57690 -0.42563 0.36837 Iteration 1 RMS(Cart)= 0.05092808 RMS(Int)= 0.00162976 Iteration 2 RMS(Cart)= 0.00190378 RMS(Int)= 0.00013358 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00013357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82738 -0.00010 -0.00020 -0.00009 -0.00040 2.82699 R2 2.75628 -0.00026 -0.00006 -0.00031 -0.00041 2.75588 R3 2.56781 0.00061 -0.00050 0.00019 -0.00034 2.56746 R4 2.76095 -0.00013 0.00053 0.00005 0.00054 2.76149 R5 2.56221 -0.00004 -0.00092 -0.00004 -0.00095 2.56125 R6 2.55530 -0.00001 -0.00004 -0.00003 -0.00003 2.55526 R7 2.05443 -0.00007 0.00036 -0.00008 0.00027 2.05470 R8 2.73733 -0.00001 0.00028 -0.00009 0.00027 2.73760 R9 2.05300 -0.00003 0.00015 -0.00005 0.00010 2.05310 R10 2.55719 0.00009 0.00008 0.00015 0.00028 2.55747 R11 2.05324 -0.00002 0.00017 -0.00002 0.00016 2.05340 R12 2.05429 -0.00008 0.00042 -0.00012 0.00030 2.05459 R13 2.04568 0.00022 -0.00053 0.00003 -0.00052 2.04517 R14 2.05169 0.00017 -0.00072 0.00009 -0.00063 2.05106 R15 2.04902 0.00011 -0.00059 0.00028 -0.00027 2.04874 R16 2.05190 0.00017 -0.00049 0.00003 -0.00046 2.05144 R17 5.27850 -0.00015 0.04028 0.01277 0.05304 5.33154 R18 5.64381 -0.00011 -0.02523 -0.02321 -0.04841 5.59540 R19 2.78190 -0.00271 0.00502 0.00008 0.00509 2.78699 R20 2.77624 -0.00230 0.00456 0.00006 0.00462 2.78086 A1 2.04248 0.00011 -0.00016 0.00008 -0.00013 2.04236 A2 2.16068 0.00000 -0.00187 -0.00015 -0.00235 2.15833 A3 2.08000 -0.00011 0.00205 0.00009 0.00249 2.08249 A4 2.04421 0.00012 0.00001 0.00006 0.00001 2.04421 A5 2.16174 -0.00014 -0.00059 -0.00021 -0.00110 2.16065 A6 2.07718 0.00002 0.00055 0.00013 0.00102 2.07820 A7 2.13527 -0.00017 0.00010 -0.00017 -0.00021 2.13506 A8 2.04410 0.00000 0.00028 0.00000 0.00034 2.04444 A9 2.10381 0.00017 -0.00040 0.00017 -0.00018 2.10363 A10 2.10257 0.00003 -0.00035 -0.00005 -0.00041 2.10217 A11 2.10045 0.00013 -0.00006 0.00013 0.00007 2.10052 A12 2.08016 -0.00017 0.00040 -0.00008 0.00032 2.08049 A13 2.10670 0.00008 0.00016 0.00021 0.00036 2.10706 A14 2.07898 -0.00017 0.00020 -0.00010 0.00011 2.07909 A15 2.09750 0.00009 -0.00036 -0.00011 -0.00047 2.09704 A16 2.13500 -0.00017 0.00007 -0.00026 -0.00032 2.13467 A17 2.04510 0.00003 0.00002 0.00028 0.00036 2.04546 A18 2.10307 0.00014 -0.00011 -0.00003 -0.00008 2.10299 A19 2.14742 0.00017 -0.00364 -0.00034 -0.00441 2.14301 A20 2.10094 0.00014 0.00297 -0.00012 0.00307 2.10401 A21 2.03416 -0.00032 0.00058 0.00029 0.00108 2.03524 A22 2.15516 0.00004 0.00056 0.00016 0.00036 2.15552 A23 2.09804 0.00025 0.00091 -0.00016 0.00092 2.09896 A24 2.02994 -0.00028 -0.00142 0.00001 -0.00124 2.02870 A25 2.15501 -0.00141 -0.01922 -0.01457 -0.03378 2.12123 A26 2.25862 -0.00036 0.02706 0.01264 0.03977 2.29839 A27 2.06092 -0.00080 0.00415 -0.00100 0.00315 2.06407 A28 0.76543 0.00002 -0.00266 0.00144 -0.00125 0.76418 A29 1.36820 0.00026 -0.00736 -0.00074 -0.00806 1.36014 A30 1.44554 -0.00003 0.01720 0.00565 0.02266 1.46820 D1 0.01850 0.00008 0.01722 0.00961 0.02683 0.04533 D2 -3.11130 0.00020 0.02063 0.01148 0.03213 -3.07917 D3 -3.12890 0.00012 0.02056 0.01177 0.03226 -3.09664 D4 0.02448 0.00024 0.02396 0.01364 0.03756 0.06204 D5 -0.01562 -0.00007 -0.01238 -0.00645 -0.01883 -0.03445 D6 3.13173 -0.00001 -0.00723 -0.00535 -0.01259 3.11914 D7 3.13150 -0.00010 -0.01553 -0.00851 -0.02400 3.10751 D8 -0.00433 -0.00004 -0.01039 -0.00741 -0.01776 -0.02209 D9 0.03904 0.00045 0.00415 0.00417 0.00839 0.04743 D10 3.14007 0.00013 0.00215 -0.00102 0.00125 3.14132 D11 -3.10848 0.00049 0.00754 0.00638 0.01393 -3.09455 D12 -0.00745 0.00017 0.00554 0.00119 0.00679 -0.00067 D13 -0.01105 -0.00004 -0.01246 -0.00738 -0.01981 -0.03086 D14 3.13407 -0.00001 -0.00867 -0.00390 -0.01256 3.12151 D15 3.11934 -0.00016 -0.01570 -0.00915 -0.02486 3.09448 D16 -0.01872 -0.00013 -0.01191 -0.00567 -0.01761 -0.03634 D17 -0.01411 0.00001 0.00783 0.00337 0.01110 -0.00301 D18 3.13829 -0.00019 0.00069 0.00214 0.00273 3.14102 D19 3.13949 0.00014 0.01130 0.00527 0.01650 -3.12720 D20 0.00870 -0.00006 0.00416 0.00403 0.00813 0.01684 D21 -0.00068 -0.00002 0.00160 0.00131 0.00289 0.00221 D22 -3.13953 0.00000 0.00277 0.00273 0.00549 -3.13404 D23 3.13727 -0.00004 -0.00231 -0.00229 -0.00460 3.13267 D24 -0.00158 -0.00003 -0.00113 -0.00087 -0.00200 -0.00358 D25 0.00464 0.00003 0.00434 0.00247 0.00680 0.01144 D26 -3.13800 0.00000 0.00243 0.00223 0.00467 -3.13334 D27 -3.13966 0.00001 0.00317 0.00107 0.00423 -3.13543 D28 0.00088 -0.00002 0.00126 0.00083 0.00210 0.00297 D29 0.00406 0.00002 0.00152 0.00035 0.00189 0.00594 D30 3.13970 -0.00005 -0.00379 -0.00078 -0.00455 3.13515 D31 -3.13647 0.00004 0.00345 0.00059 0.00404 -3.13243 D32 -0.00083 -0.00002 -0.00186 -0.00054 -0.00239 -0.00322 D33 -1.54052 -0.00010 -0.01430 -0.00487 -0.01894 -1.55946 D34 1.64019 0.00020 -0.01245 0.00014 -0.01211 1.62808 D35 1.25416 -0.00039 -0.01351 -0.00935 -0.02294 1.23122 D36 -1.89785 -0.00020 -0.00656 -0.00816 -0.01487 -1.91272 D37 1.86285 -0.00029 -0.00055 -0.00439 -0.00506 1.85779 D38 0.26233 0.00003 -0.03389 -0.01310 -0.04715 0.21519 D39 -1.71420 -0.00046 0.00067 0.00033 0.00115 -1.71305 D40 -0.30579 -0.00004 -0.02772 -0.00652 -0.03413 -0.33992 D41 -2.25442 0.00041 0.04715 0.02911 0.07584 -2.17858 D42 -3.02703 0.00037 0.05267 0.02860 0.08168 -2.94535 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.328089 0.001800 NO RMS Displacement 0.051349 0.001200 NO Predicted change in Energy=-6.040284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910814 -0.665461 -0.784239 2 6 0 1.022393 0.820469 -0.916572 3 6 0 2.222456 1.449834 -0.369577 4 6 0 3.184810 0.742691 0.264641 5 6 0 3.057313 -0.691534 0.424029 6 6 0 1.982224 -1.349203 -0.069150 7 6 0 -0.121139 -1.391100 -1.288653 8 6 0 0.073670 1.599549 -1.490982 9 1 0 2.312785 2.527454 -0.482698 10 1 0 4.061044 1.244751 0.665299 11 1 0 3.839774 -1.237465 0.944068 12 1 0 1.893297 -2.426513 0.047408 13 1 0 -0.922994 -0.947680 -1.864575 14 1 0 -0.848698 1.210504 -1.907226 15 16 0 -2.354131 -0.153343 0.526176 16 8 0 -3.252669 0.050752 -0.625365 17 8 0 -2.824956 -0.996520 1.636530 18 1 0 0.213956 2.674045 -1.556189 19 1 0 -0.150996 -2.468792 -1.163246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495978 0.000000 3 C 2.523257 1.461319 0.000000 4 C 2.872995 2.465230 1.352187 0.000000 5 C 2.463342 2.867797 2.431513 1.448675 0.000000 6 C 1.458347 2.519300 2.825345 2.435908 1.353355 7 C 1.358644 2.517370 3.795793 4.230259 3.677667 8 C 2.516062 1.355356 2.428424 3.673637 4.221191 9 H 3.500165 2.183381 1.087299 2.122339 3.426129 10 H 3.959043 3.451917 2.119772 1.086452 2.194285 11 H 3.448629 3.954074 3.400435 2.193539 1.086612 12 H 2.181333 3.497231 3.912581 3.429147 2.122953 13 H 2.147003 2.794564 4.228114 4.925948 4.598495 14 H 2.806462 2.152791 3.442910 4.604894 4.930459 15 S 3.555181 3.798782 4.931298 5.617040 5.439100 16 O 4.227622 4.353553 5.656841 6.535444 6.439572 17 O 4.463821 4.962043 5.956969 6.405015 6.013673 18 H 3.497688 2.120949 2.634542 3.983909 4.830431 19 H 2.126755 3.500990 4.649604 4.845625 3.996415 6 7 8 9 10 6 C 0.000000 7 C 2.431683 0.000000 8 C 3.789370 3.003810 0.000000 9 H 3.912641 4.682800 2.625124 0.000000 10 H 3.404336 5.315665 4.546931 2.453495 0.000000 11 H 2.118865 4.549448 5.306756 4.306039 2.507602 12 H 1.087240 2.629656 4.678340 4.999877 4.308027 13 H 3.438759 1.082256 2.760668 4.945341 6.003969 14 H 4.236124 2.771339 1.084149 3.709260 5.542980 15 S 4.537451 3.132395 3.610509 5.475819 6.567228 16 O 5.447325 3.510750 3.769960 6.093331 7.522090 17 O 5.112994 4.002875 4.992287 6.580722 7.306407 18 H 4.639459 4.087698 1.085575 2.361981 4.666688 19 H 2.645969 1.085375 4.087700 5.612115 5.905528 11 12 13 14 15 11 H 0.000000 12 H 2.450838 0.000000 13 H 5.536822 3.711350 0.000000 14 H 6.008677 4.956514 2.159884 0.000000 15 S 6.301936 4.841194 2.897380 3.169835 0.000000 16 O 7.377355 5.750689 2.821328 2.960957 1.474813 17 O 6.704937 5.179971 3.984668 4.618956 1.471567 18 H 5.890480 5.604231 3.808497 1.842393 4.350338 19 H 4.677946 2.376258 1.844350 3.818052 3.615142 16 17 18 19 16 O 0.000000 17 O 2.529008 0.000000 18 H 4.445851 5.735982 0.000000 19 H 4.032095 4.142027 5.170722 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 -0.918110 -0.337804 0.807635 2 6 0 -1.200856 0.991015 0.181343 3 6 0 -2.404174 1.097494 -0.640936 4 6 0 -3.220273 0.043592 -0.868278 5 6 0 -2.924762 -1.251666 -0.290662 6 6 0 -1.836967 -1.426351 0.495314 7 6 0 0.133234 -0.571607 1.635840 8 6 0 -0.400295 2.075763 0.320680 9 1 0 -2.620167 2.068227 -1.080531 10 1 0 -4.103335 0.157348 -1.490884 11 1 0 -3.591012 -2.085696 -0.493715 12 1 0 -1.622068 -2.398692 0.931733 13 1 0 0.824387 0.204136 1.938842 14 1 0 0.514792 2.073441 0.902047 15 16 0 2.382532 -0.077928 -0.487562 16 8 0 3.140390 0.786295 0.436474 17 8 0 3.044657 -1.280174 -1.018319 18 1 0 -0.660840 3.013396 -0.160398 19 1 0 0.290557 -1.556895 2.063036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7236314 0.5083055 0.4645003 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 639.2472580373 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= 4.78D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.015576 -0.001501 -0.005171 Ang= 1.89 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) = -858.198693157 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000982643 0.000582217 0.000577447 2 6 0.000457604 -0.000160566 0.000213750 3 6 -0.000025894 0.000309249 -0.000094498 4 6 -0.000113018 0.000030779 -0.000016582 5 6 -0.000039939 0.000058697 -0.000019993 6 6 -0.000353228 -0.000434336 -0.000133233 7 6 -0.000762295 0.000324807 0.000921640 8 6 0.000157853 -0.000070237 0.000308536 9 1 -0.000102793 -0.000171636 -0.000077636 10 1 0.000004292 -0.000190956 0.000009662 11 1 0.000043518 0.000159029 -0.000051997 12 1 -0.000037381 0.000190029 -0.000057112 13 1 -0.000328707 -0.000622215 -0.001793323 14 1 -0.000241247 -0.000030405 -0.000009546 15 16 -0.003993327 -0.000995903 -0.000289549 16 8 0.003519599 -0.001472015 0.004791997 17 8 0.001038529 0.002489509 -0.004256019 18 1 -0.000080835 0.000370056 -0.000071946 19 1 -0.000125373 -0.000366102 0.000048401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004791997 RMS 0.001243863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005556009 RMS 0.000856550 Search for a local minimum. Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -9.40D-05 DEPred=-6.04D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.8528D+00 5.5093D-01 Trust test= 1.56D+00 RLast= 1.84D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00217 0.00615 0.01319 0.01419 Eigenvalues --- 0.01664 0.01706 0.01751 0.01846 0.01987 Eigenvalues --- 0.02049 0.02113 0.02159 0.02181 0.02273 Eigenvalues --- 0.02445 0.02986 0.03353 0.05937 0.10143 Eigenvalues --- 0.14374 0.15995 0.15998 0.16000 0.16001 Eigenvalues --- 0.16070 0.16139 0.18887 0.22002 0.22693 Eigenvalues --- 0.23217 0.24614 0.31867 0.33928 0.34280 Eigenvalues --- 0.34716 0.34788 0.34893 0.34914 0.35002 Eigenvalues --- 0.35192 0.35929 0.36014 0.36359 0.39632 Eigenvalues --- 0.53083 0.54259 0.54887 0.55316 1.18500 Eigenvalues --- 2.49653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.37530848D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.10322 -2.73339 -0.00599 0.47992 0.15625 Iteration 1 RMS(Cart)= 0.10092862 RMS(Int)= 0.00622186 Iteration 2 RMS(Cart)= 0.00741920 RMS(Int)= 0.00046940 Iteration 3 RMS(Cart)= 0.00006110 RMS(Int)= 0.00046841 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82699 0.00007 -0.00118 0.00010 -0.00169 2.82530 R2 2.75588 -0.00038 -0.00098 -0.00013 -0.00124 2.75464 R3 2.56746 0.00096 -0.00001 0.00050 0.00065 2.56812 R4 2.76149 -0.00027 0.00064 0.00002 0.00049 2.76198 R5 2.56125 0.00022 -0.00152 -0.00016 -0.00215 2.55910 R6 2.55526 -0.00002 -0.00002 -0.00010 0.00002 2.55528 R7 2.05470 -0.00017 0.00032 -0.00003 0.00028 2.05498 R8 2.73760 -0.00003 0.00043 -0.00012 0.00063 2.73823 R9 2.05310 -0.00008 0.00013 -0.00003 0.00010 2.05320 R10 2.55747 0.00008 0.00055 0.00004 0.00078 2.55825 R11 2.05340 -0.00007 0.00023 -0.00003 0.00021 2.05361 R12 2.05459 -0.00019 0.00033 -0.00004 0.00029 2.05488 R13 2.04517 0.00033 -0.00021 0.00027 0.00051 2.04568 R14 2.05106 0.00037 -0.00070 0.00003 -0.00067 2.05039 R15 2.04874 0.00031 -0.00019 0.00001 -0.00042 2.04832 R16 2.05144 0.00036 -0.00050 0.00008 -0.00042 2.05102 R17 5.33154 -0.00027 0.09430 0.01629 0.11089 5.44243 R18 5.59540 -0.00004 -0.07275 -0.02305 -0.09588 5.49951 R19 2.78699 -0.00556 0.00616 -0.00029 0.00586 2.79286 R20 2.78086 -0.00497 0.00592 -0.00032 0.00560 2.78646 A1 2.04236 0.00014 0.00005 -0.00035 -0.00067 2.04169 A2 2.15833 0.00014 -0.00373 0.00056 -0.00398 2.15436 A3 2.08249 -0.00028 0.00367 -0.00021 0.00462 2.08711 A4 2.04421 0.00014 0.00028 0.00011 0.00034 2.04455 A5 2.16065 -0.00011 -0.00231 -0.00014 -0.00408 2.15657 A6 2.07820 -0.00003 0.00191 -0.00006 0.00342 2.08162 A7 2.13506 -0.00024 -0.00091 -0.00027 -0.00177 2.13329 A8 2.04444 -0.00001 0.00047 0.00012 0.00084 2.04528 A9 2.10363 0.00025 0.00034 0.00012 0.00071 2.10434 A10 2.10217 0.00009 -0.00049 -0.00010 -0.00065 2.10152 A11 2.10052 0.00013 0.00070 -0.00002 0.00070 2.10123 A12 2.08049 -0.00022 -0.00023 0.00011 -0.00009 2.08039 A13 2.10706 0.00012 0.00077 0.00027 0.00102 2.10808 A14 2.07909 -0.00021 -0.00053 0.00001 -0.00052 2.07856 A15 2.09704 0.00009 -0.00024 -0.00028 -0.00052 2.09651 A16 2.13467 -0.00025 -0.00110 -0.00024 -0.00183 2.13284 A17 2.04546 0.00006 0.00070 0.00025 0.00114 2.04660 A18 2.10299 0.00019 0.00030 -0.00007 0.00043 2.10342 A19 2.14301 0.00018 -0.00523 0.00071 -0.00508 2.13793 A20 2.10401 0.00001 0.00499 -0.00106 0.00414 2.10816 A21 2.03524 -0.00020 -0.00034 0.00032 0.00017 2.03541 A22 2.15552 -0.00013 0.00082 -0.00045 -0.00173 2.15379 A23 2.09896 0.00021 0.00253 -0.00051 0.00305 2.10201 A24 2.02870 -0.00008 -0.00337 0.00097 -0.00137 2.02733 A25 2.12123 -0.00154 -0.07110 -0.02342 -0.09424 2.02699 A26 2.29839 -0.00042 0.04819 0.01845 0.06657 2.36496 A27 2.06407 -0.00215 0.00410 -0.00028 0.00382 2.06789 A28 0.76418 0.00019 -0.00200 0.00306 0.00144 0.76562 A29 1.36014 0.00035 -0.00663 -0.00176 -0.00856 1.35158 A30 1.46820 -0.00010 0.03647 0.01108 0.04745 1.51565 D1 0.04533 0.00009 0.04286 0.01568 0.05853 0.10386 D2 -3.07917 0.00024 0.05232 0.02150 0.07384 -3.00533 D3 -3.09664 0.00011 0.05060 0.01601 0.06638 -3.03027 D4 0.06204 0.00026 0.06005 0.02183 0.08169 0.14373 D5 -0.03445 -0.00009 -0.03030 -0.01261 -0.04288 -0.07733 D6 3.11914 -0.00001 -0.01995 -0.00737 -0.02734 3.09180 D7 3.10751 -0.00010 -0.03767 -0.01294 -0.05041 3.05710 D8 -0.02209 -0.00003 -0.02733 -0.00769 -0.03487 -0.05696 D9 0.04743 0.00048 0.01974 0.00367 0.02361 0.07104 D10 3.14132 0.00021 0.00336 0.00303 0.00673 -3.13513 D11 -3.09455 0.00050 0.02765 0.00402 0.03165 -3.06290 D12 -0.00067 0.00023 0.01127 0.00337 0.01478 0.01411 D13 -0.03086 -0.00003 -0.03146 -0.00998 -0.04133 -0.07219 D14 3.12151 -0.00001 -0.02030 -0.00696 -0.02720 3.09431 D15 3.09448 -0.00017 -0.04048 -0.01551 -0.05603 3.03845 D16 -0.03634 -0.00015 -0.02932 -0.01250 -0.04190 -0.07823 D17 -0.00301 -0.00002 0.01235 0.00530 0.01722 0.01421 D18 3.14102 -0.00021 0.00270 0.00077 0.00318 -3.13898 D19 -3.12720 0.00013 0.02199 0.01122 0.03287 -3.09433 D20 0.01684 -0.00006 0.01234 0.00669 0.01884 0.03567 D21 0.00221 -0.00003 0.00445 0.00006 0.00445 0.00666 D22 -3.13404 -0.00001 0.00846 0.00153 0.00994 -3.12411 D23 3.13267 -0.00005 -0.00708 -0.00305 -0.01015 3.12252 D24 -0.00358 -0.00003 -0.00307 -0.00159 -0.00466 -0.00825 D25 0.01144 0.00003 0.01081 0.00392 0.01469 0.02613 D26 -3.13334 0.00000 0.00722 0.00216 0.00939 -3.12394 D27 -3.13543 0.00001 0.00685 0.00247 0.00927 -3.12616 D28 0.00297 -0.00002 0.00326 0.00071 0.00397 0.00695 D29 0.00594 0.00003 0.00326 0.00280 0.00611 0.01205 D30 3.13515 -0.00004 -0.00741 -0.00261 -0.00992 3.12523 D31 -3.13243 0.00007 0.00689 0.00459 0.01146 -3.12097 D32 -0.00322 -0.00001 -0.00379 -0.00082 -0.00457 -0.00780 D33 -1.55946 0.00007 -0.02654 -0.00611 -0.03193 -1.59139 D34 1.62808 0.00033 -0.01089 -0.00545 -0.01583 1.61226 D35 1.23122 -0.00044 -0.03384 -0.01962 -0.05374 1.17748 D36 -1.91272 -0.00026 -0.02451 -0.01526 -0.04025 -1.95297 D37 1.85779 -0.00048 -0.01082 -0.00819 -0.01879 1.83900 D38 0.21519 0.00010 -0.07217 -0.02551 -0.09785 0.11734 D39 -1.71305 -0.00055 -0.00556 0.00307 -0.00163 -1.71469 D40 -0.33992 0.00009 -0.05333 -0.01073 -0.06374 -0.40366 D41 -2.17858 0.00049 0.10998 0.04091 0.15021 -2.02837 D42 -2.94535 0.00025 0.11997 0.04013 0.16078 -2.78456 Item Value Threshold Converged? Maximum Force 0.005556 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.612254 0.001800 NO RMS Displacement 0.103143 0.001200 NO Predicted change in Energy=-6.407845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889818 -0.635231 -0.757628 2 6 0 1.039116 0.841954 -0.933434 3 6 0 2.274151 1.450416 -0.442844 4 6 0 3.214453 0.739713 0.219855 5 6 0 3.027763 -0.676612 0.462337 6 6 0 1.926932 -1.318578 0.005457 7 6 0 -0.143611 -1.350232 -1.274977 8 6 0 0.084986 1.630801 -1.482303 9 1 0 2.403356 2.517020 -0.610800 10 1 0 4.114548 1.225965 0.585751 11 1 0 3.789433 -1.223564 1.011578 12 1 0 1.798500 -2.384685 0.176777 13 1 0 -0.900130 -0.904183 -1.907892 14 1 0 -0.871931 1.257167 -1.828135 15 16 0 -2.353510 -0.252999 0.560122 16 8 0 -3.234570 0.118652 -0.566751 17 8 0 -2.795837 -1.320511 1.476097 18 1 0 0.248140 2.698624 -1.587789 19 1 0 -0.212653 -2.421278 -1.115741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495083 0.000000 3 C 2.522972 1.461579 0.000000 4 C 2.872259 2.464269 1.352198 0.000000 5 C 2.461876 2.865124 2.431364 1.449008 0.000000 6 C 1.457693 2.517466 2.826458 2.437260 1.353768 7 C 1.358989 2.514195 3.792314 4.228355 3.678265 8 C 2.511535 1.354216 2.430114 3.672185 4.214939 9 H 3.499863 2.184282 1.087450 2.122896 3.426483 10 H 3.958233 3.451618 2.120247 1.086505 2.194569 11 H 3.447317 3.951415 3.400234 2.193600 1.086721 12 H 2.181606 3.495774 3.913844 3.430545 2.123710 13 H 2.144611 2.785542 4.215040 4.915231 4.593269 14 H 2.798377 2.150580 3.442994 4.600061 4.918676 15 S 3.521610 3.865170 5.032177 5.665992 5.398806 16 O 4.197064 4.349944 5.668770 6.526436 6.395958 17 O 4.363850 5.018860 6.088115 6.476593 5.946144 18 H 3.495069 2.121567 2.640765 3.987973 4.829237 19 H 2.129237 3.499835 4.650483 4.849818 4.004308 6 7 8 9 10 6 C 0.000000 7 C 2.434679 0.000000 8 C 3.782199 2.996964 0.000000 9 H 3.913894 4.678013 2.630540 0.000000 10 H 3.405453 5.313287 4.547319 2.454941 0.000000 11 H 2.119013 4.551177 5.299978 4.306423 2.507433 12 H 1.087396 2.636187 4.670418 5.001284 4.309076 13 H 3.438736 1.082526 2.752767 4.929513 5.991894 14 H 4.222577 2.763143 1.083925 3.714383 5.540108 15 S 4.445818 3.074924 3.696818 5.627774 6.635041 16 O 5.388336 3.494743 3.760889 6.127016 7.520901 17 O 4.946447 3.821465 5.075580 6.790684 7.418267 18 H 4.636236 4.079773 1.085354 2.373277 4.673554 19 H 2.655345 1.085018 4.079497 5.611172 5.909495 11 12 13 14 15 11 H 0.000000 12 H 2.451307 0.000000 13 H 5.533291 3.717572 0.000000 14 H 5.995524 4.941049 2.163005 0.000000 15 S 6.235507 4.682972 2.937252 3.190524 0.000000 16 O 7.323202 5.670214 2.880011 2.910218 1.477916 17 O 6.602345 4.891690 3.901079 4.611267 1.474532 18 H 5.889059 5.599762 3.794893 1.841229 4.482653 19 H 4.687931 2.390958 1.844371 3.804354 3.477531 16 17 18 19 16 O 0.000000 17 O 2.537105 0.000000 18 H 4.452869 5.899715 0.000000 19 H 3.985552 3.821277 5.162224 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 -0.875834 -0.316582 0.774133 2 6 0 -1.252178 1.001170 0.176498 3 6 0 -2.508161 1.061113 -0.568571 4 6 0 -3.267631 -0.035295 -0.791133 5 6 0 -2.856718 -1.327937 -0.281375 6 6 0 -1.724811 -1.456353 0.450052 7 6 0 0.194302 -0.488741 1.593902 8 6 0 -0.479241 2.109882 0.261502 9 1 0 -2.804971 2.029267 -0.964965 10 1 0 -4.188330 0.040645 -1.363007 11 1 0 -3.474827 -2.197795 -0.486924 12 1 0 -1.428507 -2.425889 0.843284 13 1 0 0.813693 0.335978 1.922619 14 1 0 0.483192 2.129589 0.759727 15 16 0 2.391600 -0.084608 -0.518849 16 8 0 3.096274 0.943779 0.274934 17 8 0 3.069690 -1.370907 -0.763537 18 1 0 -0.803582 3.042164 -0.189771 19 1 0 0.431650 -1.466758 1.999381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7426014 0.5151374 0.4586387 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 639.6720464885 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.86D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.020428 -0.003320 -0.010541 Ang= 2.66 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) = -858.198902775 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125301 0.000648515 0.000909804 2 6 0.001037903 -0.000345808 0.000603231 3 6 -0.000068210 0.000463610 -0.000235443 4 6 -0.000127349 -0.000124151 0.000027799 5 6 -0.000013208 0.000189152 -0.000048005 6 6 -0.000437163 -0.000704831 -0.000215103 7 6 -0.001063072 0.000376340 0.000405795 8 6 -0.000288916 0.000457641 -0.000089635 9 1 -0.000143517 -0.000273160 -0.000053331 10 1 -0.000062248 -0.000207677 0.000004705 11 1 -0.000005775 0.000175159 -0.000084351 12 1 -0.000007268 0.000298477 -0.000070354 13 1 -0.000360553 -0.000691468 -0.001584015 14 1 -0.000439938 -0.000102480 0.000049213 15 16 -0.005690928 -0.002052018 -0.001008339 16 8 0.004948305 -0.003435232 0.006962289 17 8 0.001303914 0.005399868 -0.005723991 18 1 0.000217260 0.000531638 -0.000050165 19 1 0.000075462 -0.000603577 0.000199895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962289 RMS 0.001860167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008590376 RMS 0.001318887 Search for a local minimum. Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -2.10D-04 DEPred=-6.41D-05 R= 3.27D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.8528D+00 1.1372D+00 Trust test= 3.27D+00 RLast= 3.79D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00221 0.00597 0.01290 0.01412 Eigenvalues --- 0.01610 0.01670 0.01737 0.01796 0.01982 Eigenvalues --- 0.02047 0.02057 0.02147 0.02195 0.02280 Eigenvalues --- 0.02446 0.02885 0.03438 0.05773 0.10078 Eigenvalues --- 0.14442 0.15988 0.15996 0.15998 0.16000 Eigenvalues --- 0.16045 0.16270 0.18746 0.22002 0.22652 Eigenvalues --- 0.23160 0.24592 0.31810 0.33928 0.34297 Eigenvalues --- 0.34717 0.34788 0.34893 0.34914 0.34991 Eigenvalues --- 0.35184 0.35910 0.36015 0.36370 0.39759 Eigenvalues --- 0.53083 0.54298 0.54885 0.55328 1.18521 Eigenvalues --- 2.55226 RFO step: Lambda=-1.43209529D-04 EMin= 6.53252959D-04 Quartic linear search produced a step of 0.96016. Iteration 1 RMS(Cart)= 0.11768938 RMS(Int)= 0.00843536 Iteration 2 RMS(Cart)= 0.00982622 RMS(Int)= 0.00105489 Iteration 3 RMS(Cart)= 0.00011394 RMS(Int)= 0.00105350 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00105350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82530 0.00030 -0.00162 -0.00030 -0.00321 2.82209 R2 2.75464 -0.00048 -0.00119 -0.00021 -0.00164 2.75300 R3 2.56812 0.00120 0.00063 0.00049 0.00157 2.56969 R4 2.76198 -0.00043 0.00047 -0.00012 -0.00002 2.76197 R5 2.55910 0.00089 -0.00207 0.00048 -0.00275 2.55635 R6 2.55528 0.00000 0.00002 0.00000 0.00031 2.55559 R7 2.05498 -0.00028 0.00027 -0.00013 0.00014 2.05512 R8 2.73823 -0.00012 0.00060 -0.00013 0.00115 2.73938 R9 2.05320 -0.00014 0.00010 -0.00007 0.00002 2.05322 R10 2.55825 0.00005 0.00075 0.00010 0.00126 2.55951 R11 2.05361 -0.00013 0.00020 -0.00004 0.00016 2.05376 R12 2.05488 -0.00030 0.00028 -0.00012 0.00016 2.05504 R13 2.04568 0.00029 0.00049 0.00034 0.00189 2.04757 R14 2.05039 0.00062 -0.00065 0.00043 -0.00022 2.05017 R15 2.04832 0.00058 -0.00041 0.00043 -0.00065 2.04767 R16 2.05102 0.00056 -0.00040 0.00028 -0.00013 2.05089 R17 5.44243 -0.00028 0.10648 0.05893 0.16620 5.60863 R18 5.49951 0.00006 -0.09206 0.00562 -0.08676 5.41275 R19 2.79286 -0.00859 0.00563 -0.00242 0.00321 2.79606 R20 2.78646 -0.00786 0.00538 -0.00199 0.00339 2.78985 A1 2.04169 0.00018 -0.00064 -0.00006 -0.00157 2.04012 A2 2.15436 0.00034 -0.00382 0.00037 -0.00497 2.14939 A3 2.08711 -0.00052 0.00443 -0.00035 0.00639 2.09350 A4 2.04455 0.00014 0.00033 0.00017 0.00046 2.04502 A5 2.15657 -0.00009 -0.00392 -0.00104 -0.00866 2.14791 A6 2.08162 -0.00005 0.00328 0.00079 0.00757 2.08919 A7 2.13329 -0.00032 -0.00170 -0.00100 -0.00397 2.12933 A8 2.04528 0.00001 0.00081 0.00026 0.00159 2.04687 A9 2.10434 0.00030 0.00068 0.00064 0.00183 2.10617 A10 2.10152 0.00017 -0.00062 0.00017 -0.00061 2.10090 A11 2.10123 0.00008 0.00068 0.00033 0.00107 2.10230 A12 2.08039 -0.00025 -0.00009 -0.00051 -0.00053 2.07986 A13 2.10808 0.00018 0.00098 0.00053 0.00149 2.10956 A14 2.07856 -0.00023 -0.00050 -0.00052 -0.00103 2.07753 A15 2.09651 0.00005 -0.00050 -0.00002 -0.00052 2.09599 A16 2.13284 -0.00035 -0.00176 -0.00104 -0.00380 2.12903 A17 2.04660 0.00012 0.00109 0.00068 0.00214 2.04874 A18 2.10342 0.00022 0.00041 0.00028 0.00108 2.10450 A19 2.13793 0.00020 -0.00488 0.00168 -0.00396 2.13397 A20 2.10816 -0.00025 0.00398 -0.00137 0.00287 2.11103 A21 2.03541 0.00004 0.00016 -0.00075 -0.00041 2.03499 A22 2.15379 -0.00043 -0.00166 -0.00094 -0.00750 2.14629 A23 2.10201 0.00008 0.00293 0.00008 0.00536 2.10738 A24 2.02733 0.00034 -0.00132 0.00083 0.00190 2.02922 A25 2.02699 -0.00136 -0.09048 -0.04298 -0.13271 1.89428 A26 2.36496 -0.00032 0.06392 0.00334 0.06699 2.43196 A27 2.06789 -0.00380 0.00367 -0.00134 0.00232 2.07021 A28 0.76562 0.00042 0.00138 -0.00077 0.00159 0.76721 A29 1.35158 0.00048 -0.00822 0.00469 -0.00382 1.34776 A30 1.51565 0.00004 0.04556 0.01741 0.06267 1.57832 D1 0.10386 0.00008 0.05619 0.01458 0.07072 0.17458 D2 -3.00533 0.00020 0.07090 0.01752 0.08831 -2.91702 D3 -3.03027 0.00013 0.06373 0.01994 0.08307 -2.94720 D4 0.14373 0.00025 0.07843 0.02287 0.10066 0.24439 D5 -0.07733 -0.00005 -0.04117 -0.00947 -0.05050 -0.12784 D6 3.09180 0.00000 -0.02625 -0.00609 -0.03234 3.05946 D7 3.05710 -0.00010 -0.04840 -0.01461 -0.06249 2.99461 D8 -0.05696 -0.00005 -0.03348 -0.01123 -0.04432 -0.10128 D9 0.07104 0.00042 0.02267 0.00758 0.03056 0.10160 D10 -3.13513 0.00021 0.00646 -0.00082 0.00637 -3.12877 D11 -3.06290 0.00047 0.03039 0.01306 0.04330 -3.01960 D12 0.01411 0.00026 0.01419 0.00466 0.01911 0.03322 D13 -0.07219 -0.00003 -0.03968 -0.01152 -0.05090 -0.12309 D14 3.09431 0.00000 -0.02611 -0.00670 -0.03265 3.06166 D15 3.03845 -0.00014 -0.05380 -0.01435 -0.06818 2.97027 D16 -0.07823 -0.00011 -0.04023 -0.00953 -0.04994 -0.12817 D17 0.01421 -0.00002 0.01653 0.00527 0.02075 0.03497 D18 -3.13898 -0.00016 0.00306 0.00277 0.00531 -3.13367 D19 -3.09433 0.00010 0.03156 0.00828 0.03891 -3.05542 D20 0.03567 -0.00005 0.01809 0.00577 0.02346 0.05913 D21 0.00666 0.00000 0.00427 0.00245 0.00655 0.01321 D22 -3.12411 0.00000 0.00954 0.00363 0.01303 -3.11108 D23 3.12252 -0.00003 -0.00975 -0.00253 -0.01231 3.11021 D24 -0.00825 -0.00003 -0.00448 -0.00135 -0.00583 -0.01408 D25 0.02613 0.00002 0.01410 0.00351 0.01747 0.04360 D26 -3.12394 -0.00001 0.00902 0.00200 0.01104 -3.11290 D27 -3.12616 0.00001 0.00890 0.00235 0.01108 -3.11508 D28 0.00695 -0.00002 0.00381 0.00084 0.00466 0.01161 D29 0.01205 0.00001 0.00587 0.00036 0.00634 0.01840 D30 3.12523 -0.00004 -0.00953 -0.00312 -0.01238 3.11285 D31 -3.12097 0.00004 0.01100 0.00189 0.01283 -3.10814 D32 -0.00780 -0.00001 -0.00439 -0.00159 -0.00589 -0.01368 D33 -1.59139 0.00021 -0.03066 -0.00359 -0.03273 -1.62412 D34 1.61226 0.00043 -0.01520 0.00451 -0.00965 1.60261 D35 1.17748 -0.00044 -0.05160 -0.01977 -0.07168 1.10580 D36 -1.95297 -0.00030 -0.03865 -0.01736 -0.05691 -2.00988 D37 1.83900 -0.00056 -0.01804 -0.00612 -0.02362 1.81538 D38 0.11734 0.00006 -0.09395 -0.02733 -0.12164 -0.00431 D39 -1.71469 -0.00050 -0.00157 -0.00344 -0.00290 -1.71759 D40 -0.40366 0.00025 -0.06120 -0.01526 -0.07570 -0.47936 D41 -2.02837 0.00050 0.14422 0.02655 0.16907 -1.85930 D42 -2.78456 0.00001 0.15438 0.03125 0.18733 -2.59723 Item Value Threshold Converged? Maximum Force 0.008590 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.629635 0.001800 NO RMS Displacement 0.120542 0.001200 NO Predicted change in Energy=-1.662081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863017 -0.597248 -0.727498 2 6 0 1.056867 0.866215 -0.953101 3 6 0 2.330693 1.443918 -0.529057 4 6 0 3.243951 0.731188 0.168690 5 6 0 2.988391 -0.654774 0.508078 6 6 0 1.858481 -1.275118 0.092184 7 6 0 -0.168350 -1.302240 -1.264509 8 6 0 0.096989 1.666762 -1.470521 9 1 0 2.504477 2.492070 -0.761195 10 1 0 4.170877 1.194197 0.495727 11 1 0 3.725325 -1.199201 1.092604 12 1 0 1.683994 -2.322536 0.326878 13 1 0 -0.865669 -0.862339 -1.967549 14 1 0 -0.892698 1.309395 -1.729275 15 16 0 -2.343488 -0.387228 0.610371 16 8 0 -3.197137 0.181113 -0.456177 17 8 0 -2.756404 -1.653699 1.246840 18 1 0 0.281201 2.725026 -1.625406 19 1 0 -0.281562 -2.363061 -1.067401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493385 0.000000 3 C 2.521866 1.461570 0.000000 4 C 2.869973 2.461704 1.352360 0.000000 5 C 2.459100 2.859937 2.431610 1.449616 0.000000 6 C 1.456824 2.514063 2.828795 2.439394 1.354434 7 C 1.359821 2.510046 3.785167 4.222877 3.677811 8 C 2.502922 1.352761 2.434224 3.669561 4.202926 9 H 3.498486 2.185361 1.087525 2.124197 3.427514 10 H 3.955691 3.450179 2.121042 1.086518 2.194793 11 H 3.444985 3.946076 3.400126 2.193568 1.086804 12 H 2.182277 3.492817 3.916251 3.432743 2.125021 13 H 2.143911 2.777256 4.195809 4.898145 4.585367 14 H 2.778737 2.144681 3.442219 4.587860 4.891479 15 S 3.480758 3.946895 5.147753 5.715367 5.339568 16 O 4.142983 4.337378 5.670704 6.494664 6.315794 17 O 4.256091 5.072548 6.215110 6.546324 5.877609 18 H 3.490309 2.123401 2.653985 3.996506 4.827389 19 H 2.131594 3.497525 4.648310 4.850933 4.011605 6 7 8 9 10 6 C 0.000000 7 C 2.439139 0.000000 8 C 3.768230 2.987946 0.000000 9 H 3.916282 4.668417 2.642020 0.000000 10 H 3.406983 5.306555 4.548187 2.457889 0.000000 11 H 2.119365 4.552725 5.286603 4.307263 2.506618 12 H 1.087480 2.646639 4.654431 5.003751 4.310511 13 H 3.440041 1.083527 2.751381 4.905632 5.971923 14 H 4.191230 2.749787 1.083580 3.725143 5.532061 15 S 4.325901 3.013909 3.808533 5.802957 6.704551 16 O 5.289668 3.468038 3.753307 6.159704 7.498006 17 O 4.772182 3.623316 5.152802 6.992601 7.527410 18 H 4.630236 4.068319 1.085287 2.396682 4.687454 19 H 2.666091 1.084901 4.067589 5.606074 5.909456 11 12 13 14 15 11 H 0.000000 12 H 2.452600 0.000000 13 H 5.527679 3.727915 0.000000 14 H 5.965081 4.904899 2.184934 0.000000 15 S 6.141851 4.477320 3.009212 3.233770 0.000000 16 O 7.226649 5.541378 2.967959 2.864304 1.479613 17 O 6.499474 4.583754 3.812274 4.594627 1.476327 18 H 5.886351 5.590808 3.781741 1.841966 4.644763 19 H 4.698439 2.410201 1.844889 3.781336 3.312156 16 17 18 19 16 O 0.000000 17 O 2.541860 0.000000 18 H 4.465134 6.053931 0.000000 19 H 3.917524 3.461755 5.149438 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 -0.828120 -0.299994 0.726686 2 6 0 -1.313102 1.005811 0.188294 3 6 0 -2.621834 1.014773 -0.462342 4 6 0 -3.309947 -0.124115 -0.703818 5 6 0 -2.767414 -1.407241 -0.303029 6 6 0 -1.590536 -1.486808 0.362641 7 6 0 0.255794 -0.412501 1.540066 8 6 0 -0.577274 2.140193 0.229505 9 1 0 -3.010573 1.977244 -0.786751 10 1 0 -4.268312 -0.090658 -1.214638 11 1 0 -3.326179 -2.310873 -0.531879 12 1 0 -1.200983 -2.449766 0.684468 13 1 0 0.783143 0.452644 1.924068 14 1 0 0.429762 2.175762 0.627949 15 16 0 2.403322 -0.098458 -0.551141 16 8 0 3.022215 1.086982 0.082071 17 8 0 3.107863 -1.393161 -0.468026 18 1 0 -0.970157 3.071038 -0.166750 19 1 0 0.584109 -1.381337 1.901421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7675250 0.5222799 0.4544901 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 640.6291041553 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= 5.05D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.015508 -0.002950 -0.013008 Ang= 2.34 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) = -858.199089922 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183436 0.000523392 0.000793214 2 6 0.001736714 -0.000749544 0.000851374 3 6 -0.000270413 0.000652076 -0.000257745 4 6 -0.000203077 -0.000408944 0.000105098 5 6 -0.000019090 0.000370329 -0.000114551 6 6 -0.000480760 -0.000896710 -0.000088595 7 6 -0.000911882 0.000311973 -0.000209456 8 6 -0.000806251 0.001094092 -0.000520072 9 1 -0.000133153 -0.000314962 -0.000007543 10 1 -0.000101622 -0.000192926 -0.000019915 11 1 -0.000028198 0.000156521 -0.000133068 12 1 0.000071339 0.000327893 -0.000091078 13 1 -0.000271882 -0.000571849 -0.000682755 14 1 -0.000790764 0.000006066 -0.000007717 15 16 -0.006248122 -0.002678626 -0.002403651 16 8 0.005342207 -0.005366336 0.007438430 17 8 0.001231403 0.007866141 -0.004968136 18 1 0.000482056 0.000581999 -0.000044994 19 1 0.000218059 -0.000710583 0.000361161 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866141 RMS 0.002166271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201457 RMS 0.001556716 Search for a local minimum. Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.87D-04 DEPred=-1.66D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.8528D+00 1.3850D+00 Trust test= 1.13D+00 RLast= 4.62D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00223 0.00576 0.01273 0.01392 Eigenvalues --- 0.01578 0.01619 0.01731 0.01800 0.01966 Eigenvalues --- 0.02032 0.02052 0.02149 0.02207 0.02299 Eigenvalues --- 0.02451 0.02892 0.03648 0.06211 0.10028 Eigenvalues --- 0.14576 0.15972 0.15987 0.15991 0.15999 Eigenvalues --- 0.16033 0.16305 0.18446 0.22002 0.22586 Eigenvalues --- 0.23064 0.24528 0.31709 0.33916 0.34300 Eigenvalues --- 0.34710 0.34788 0.34890 0.34914 0.34963 Eigenvalues --- 0.35110 0.35880 0.36015 0.36373 0.39719 Eigenvalues --- 0.53087 0.54356 0.54867 0.55344 1.18522 Eigenvalues --- 1.95921 RFO step: Lambda=-1.40252664D-04 EMin= 8.71974243D-04 Quartic linear search produced a step of 0.12809. Iteration 1 RMS(Cart)= 0.03031106 RMS(Int)= 0.00060457 Iteration 2 RMS(Cart)= 0.00064116 RMS(Int)= 0.00013200 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00013200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82209 0.00054 -0.00041 -0.00009 -0.00064 2.82145 R2 2.75300 -0.00045 -0.00021 -0.00007 -0.00030 2.75270 R3 2.56969 0.00106 0.00020 0.00057 0.00089 2.57058 R4 2.76197 -0.00060 0.00000 -0.00065 -0.00070 2.76127 R5 2.55635 0.00177 -0.00035 0.00124 0.00070 2.55704 R6 2.55559 0.00006 0.00004 0.00013 0.00019 2.55578 R7 2.05512 -0.00032 0.00002 -0.00025 -0.00023 2.05489 R8 2.73938 -0.00029 0.00015 -0.00043 -0.00021 2.73916 R9 2.05322 -0.00017 0.00000 -0.00013 -0.00012 2.05310 R10 2.55951 -0.00006 0.00016 -0.00003 0.00018 2.55969 R11 2.05376 -0.00017 0.00002 -0.00011 -0.00009 2.05367 R12 2.05504 -0.00035 0.00002 -0.00025 -0.00022 2.05481 R13 2.04757 0.00020 0.00024 0.00072 0.00115 2.04872 R14 2.05017 0.00074 -0.00003 0.00070 0.00068 2.05084 R15 2.04767 0.00084 -0.00008 0.00073 0.00050 2.04817 R16 2.05089 0.00066 -0.00002 0.00051 0.00050 2.05139 R17 5.60863 -0.00009 0.02129 0.04765 0.06906 5.67769 R18 5.41275 0.00010 -0.01111 0.01481 0.00363 5.41638 R19 2.79606 -0.01020 0.00041 -0.00489 -0.00448 2.79158 R20 2.78985 -0.00923 0.00043 -0.00421 -0.00378 2.78608 A1 2.04012 0.00025 -0.00020 0.00039 0.00006 2.04018 A2 2.14939 0.00044 -0.00064 0.00078 0.00008 2.14948 A3 2.09350 -0.00069 0.00082 -0.00118 -0.00018 2.09332 A4 2.04502 0.00007 0.00006 0.00025 0.00034 2.04535 A5 2.14791 0.00011 -0.00111 -0.00087 -0.00242 2.14549 A6 2.08919 -0.00018 0.00097 0.00048 0.00183 2.09102 A7 2.12933 -0.00038 -0.00051 -0.00130 -0.00194 2.12738 A8 2.04687 0.00008 0.00020 0.00047 0.00073 2.04760 A9 2.10617 0.00030 0.00023 0.00078 0.00107 2.10725 A10 2.10090 0.00030 -0.00008 0.00069 0.00059 2.10149 A11 2.10230 -0.00002 0.00014 0.00024 0.00039 2.10268 A12 2.07986 -0.00028 -0.00007 -0.00093 -0.00099 2.07887 A13 2.10956 0.00022 0.00019 0.00054 0.00074 2.11030 A14 2.07753 -0.00022 -0.00013 -0.00075 -0.00089 2.07665 A15 2.09599 0.00000 -0.00007 0.00019 0.00012 2.09612 A16 2.12903 -0.00045 -0.00049 -0.00147 -0.00205 2.12698 A17 2.04874 0.00023 0.00027 0.00100 0.00130 2.05004 A18 2.10450 0.00022 0.00014 0.00035 0.00052 2.10501 A19 2.13397 0.00013 -0.00051 0.00287 0.00246 2.13642 A20 2.11103 -0.00043 0.00037 -0.00241 -0.00212 2.10891 A21 2.03499 0.00030 -0.00005 -0.00090 -0.00104 2.03396 A22 2.14629 -0.00058 -0.00096 -0.00108 -0.00267 2.14362 A23 2.10738 -0.00009 0.00069 -0.00043 0.00056 2.10794 A24 2.02922 0.00067 0.00024 0.00146 0.00202 2.03124 A25 1.89428 -0.00048 -0.01700 -0.02537 -0.04224 1.85204 A26 2.43196 -0.00015 0.00858 -0.00099 0.00749 2.43945 A27 2.07021 -0.00467 0.00030 -0.00289 -0.00259 2.06762 A28 0.76721 0.00062 0.00020 -0.00059 -0.00017 0.76704 A29 1.34776 0.00023 -0.00049 -0.00002 -0.00053 1.34723 A30 1.57832 0.00031 0.00803 0.01489 0.02289 1.60121 D1 0.17458 0.00002 0.00906 0.00641 0.01548 0.19005 D2 -2.91702 0.00010 0.01131 0.00978 0.02107 -2.89595 D3 -2.94720 0.00001 0.01064 0.00706 0.01767 -2.92953 D4 0.24439 0.00009 0.01289 0.01043 0.02326 0.26765 D5 -0.12784 0.00000 -0.00647 -0.00505 -0.01150 -0.13933 D6 3.05946 0.00002 -0.00414 -0.00197 -0.00610 3.05335 D7 2.99461 0.00002 -0.00800 -0.00565 -0.01361 2.98100 D8 -0.10128 0.00005 -0.00568 -0.00257 -0.00821 -0.10950 D9 0.10160 0.00026 0.00391 0.00721 0.01115 0.11275 D10 -3.12877 0.00020 0.00082 0.00102 0.00189 -3.12688 D11 -3.01960 0.00024 0.00555 0.00786 0.01339 -3.00620 D12 0.03322 0.00018 0.00245 0.00167 0.00413 0.03736 D13 -0.12309 0.00005 -0.00652 -0.00408 -0.01057 -0.13365 D14 3.06166 0.00002 -0.00418 -0.00294 -0.00710 3.05455 D15 2.97027 -0.00002 -0.00873 -0.00737 -0.01611 2.95417 D16 -0.12817 -0.00005 -0.00640 -0.00623 -0.01264 -0.14081 D17 0.03497 -0.00010 0.00266 0.00314 0.00572 0.04069 D18 -3.13367 -0.00009 0.00068 0.00119 0.00185 -3.13182 D19 -3.05542 -0.00003 0.00498 0.00660 0.01150 -3.04392 D20 0.05913 -0.00002 0.00301 0.00465 0.00763 0.06676 D21 0.01321 -0.00001 0.00084 0.00023 0.00104 0.01425 D22 -3.11108 -0.00003 0.00167 0.00036 0.00202 -3.10906 D23 3.11021 0.00002 -0.00158 -0.00096 -0.00255 3.10766 D24 -0.01408 -0.00001 -0.00075 -0.00083 -0.00158 -0.01565 D25 0.04360 -0.00001 0.00224 0.00134 0.00356 0.04715 D26 -3.11290 -0.00003 0.00141 0.00020 0.00162 -3.11128 D27 -3.11508 0.00001 0.00142 0.00121 0.00261 -3.11247 D28 0.01161 0.00000 0.00060 0.00008 0.00067 0.01228 D29 0.01840 0.00003 0.00081 0.00124 0.00206 0.02046 D30 3.11285 0.00000 -0.00159 -0.00193 -0.00348 3.10937 D31 -3.10814 0.00005 0.00164 0.00239 0.00403 -3.10411 D32 -0.01368 0.00002 -0.00075 -0.00077 -0.00151 -0.01520 D33 -1.62412 0.00029 -0.00419 -0.00154 -0.00565 -1.62977 D34 1.60261 0.00038 -0.00124 0.00447 0.00330 1.60590 D35 1.10580 -0.00028 -0.00918 -0.00951 -0.01866 1.08713 D36 -2.00988 -0.00027 -0.00729 -0.00761 -0.01493 -2.02481 D37 1.81538 -0.00036 -0.00303 -0.00482 -0.00767 1.80771 D38 -0.00431 -0.00027 -0.01558 -0.02783 -0.04342 -0.04773 D39 -1.71759 0.00001 -0.00037 -0.00214 -0.00214 -1.71972 D40 -0.47936 0.00023 -0.00970 -0.01877 -0.02839 -0.50775 D41 -1.85930 0.00032 0.02166 0.00873 0.03016 -1.82914 D42 -2.59723 -0.00030 0.02399 0.01451 0.03874 -2.55850 Item Value Threshold Converged? Maximum Force 0.010201 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.141716 0.001800 NO RMS Displacement 0.030281 0.001200 NO Predicted change in Energy=-7.774582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857672 -0.586471 -0.723183 2 6 0 1.063063 0.873189 -0.960677 3 6 0 2.344282 1.442783 -0.549400 4 6 0 3.249385 0.728999 0.158024 5 6 0 2.977372 -0.648227 0.519022 6 6 0 1.841404 -1.263098 0.111272 7 6 0 -0.172586 -1.290587 -1.264642 8 6 0 0.102606 1.677467 -1.472164 9 1 0 2.529026 2.485597 -0.796085 10 1 0 4.182267 1.184873 0.477850 11 1 0 3.708313 -1.191351 1.112131 12 1 0 1.656214 -2.305373 0.359708 13 1 0 -0.855211 -0.858391 -1.987537 14 1 0 -0.894005 1.324222 -1.710300 15 16 0 -2.341526 -0.431878 0.629749 16 8 0 -3.184481 0.194914 -0.408902 17 8 0 -2.764073 -1.728692 1.189547 18 1 0 0.292880 2.733110 -1.638991 19 1 0 -0.293648 -2.348647 -1.055742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493049 0.000000 3 C 2.521523 1.461201 0.000000 4 C 2.868323 2.460140 1.352460 0.000000 5 C 2.457645 2.858111 2.432005 1.449503 0.000000 6 C 1.456664 2.513684 2.830400 2.439886 1.354530 7 C 1.360290 2.510210 3.783848 4.220497 3.676455 8 C 2.501301 1.353130 2.435505 3.668695 4.199757 9 H 3.498048 2.185405 1.087403 2.124825 3.428027 10 H 3.953868 3.449049 2.121308 1.086452 2.194019 11 H 3.443895 3.944135 3.399989 2.192869 1.086755 12 H 2.182877 3.492635 3.917727 3.433115 2.125317 13 H 2.146275 2.780752 4.195282 4.896013 4.584288 14 H 2.773718 2.143707 3.442128 4.583951 4.883440 15 S 3.476951 3.977924 5.182812 5.729611 5.324448 16 O 4.128962 4.336605 5.669580 6.480840 6.288113 17 O 4.252087 5.102962 6.259192 6.577687 5.880579 18 H 3.489600 2.124288 2.657142 3.998331 4.826692 19 H 2.131055 3.497132 4.646504 4.847495 4.008850 6 7 8 9 10 6 C 0.000000 7 C 2.439273 0.000000 8 C 3.765316 2.987999 0.000000 9 H 3.917758 4.666671 2.645311 0.000000 10 H 3.406843 5.303671 4.548498 2.459268 0.000000 11 H 2.119485 4.551953 5.282974 4.307197 2.504672 12 H 1.087361 2.648172 4.651071 5.005102 4.310071 13 H 3.441005 1.084134 2.759274 4.904576 5.969023 14 H 4.182679 2.748869 1.083846 3.728501 5.529552 15 S 4.296119 3.005062 3.852422 5.853797 6.722858 16 O 5.258887 3.465619 3.759445 6.167762 7.485674 17 O 4.752881 3.595940 5.186952 7.051231 7.566175 18 H 4.629365 4.067793 1.085550 2.402520 4.690989 19 H 2.664354 1.085258 4.066942 5.604001 5.905208 11 12 13 14 15 11 H 0.000000 12 H 2.453221 0.000000 13 H 5.526712 3.729688 0.000000 14 H 5.956135 4.895151 2.200491 0.000000 15 S 6.116374 4.423214 3.039940 3.264205 0.000000 16 O 7.193461 5.502229 3.004503 2.866226 1.477241 17 O 6.495114 4.534328 3.807236 4.607228 1.474329 18 H 5.885172 5.589257 3.786618 1.843569 4.701535 19 H 4.696243 2.409841 1.845118 3.778736 3.272413 16 17 18 19 16 O 0.000000 17 O 2.536148 0.000000 18 H 4.477454 6.103546 0.000000 19 H 3.904488 3.395389 5.148636 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 -0.820620 -0.293842 0.716566 2 6 0 -1.335122 1.006250 0.192883 3 6 0 -2.652493 0.997078 -0.439222 4 6 0 -3.317670 -0.153948 -0.687873 5 6 0 -2.741417 -1.430013 -0.312839 6 6 0 -1.556234 -1.493371 0.339906 7 6 0 0.264985 -0.390763 1.530480 8 6 0 -0.613049 2.150128 0.226229 9 1 0 -3.065306 1.955024 -0.746418 10 1 0 -4.282852 -0.135918 -1.186348 11 1 0 -3.282872 -2.342151 -0.549200 12 1 0 -1.142907 -2.451620 0.645312 13 1 0 0.767497 0.480525 1.935062 14 1 0 0.402610 2.192949 0.602161 15 16 0 2.410192 -0.106301 -0.554601 16 8 0 2.996743 1.119479 0.024763 17 8 0 3.138385 -1.378015 -0.392977 18 1 0 -1.025281 3.078577 -0.156479 19 1 0 0.614739 -1.357387 1.878466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7723017 0.5222552 0.4528339 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 640.6679668588 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= 5.10D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004081 -0.000196 -0.004272 Ang= 0.68 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) = -858.199209364 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792115 0.000385249 0.000650806 2 6 0.001167129 -0.000612401 0.000699120 3 6 -0.000206081 0.000452629 -0.000286703 4 6 -0.000107700 -0.000309032 0.000103687 5 6 0.000046582 0.000296302 -0.000073594 6 6 -0.000378671 -0.000613411 -0.000143528 7 6 -0.000662693 -0.000021674 -0.000432901 8 6 -0.000590227 0.000795809 -0.000410028 9 1 -0.000091676 -0.000244684 0.000009117 10 1 -0.000085470 -0.000107480 -0.000002384 11 1 -0.000024594 0.000102243 -0.000093769 12 1 0.000035860 0.000263222 -0.000073080 13 1 -0.000125278 -0.000319662 -0.000121002 14 1 -0.000652118 0.000132205 -0.000049903 15 16 -0.004723515 -0.001720264 -0.001923890 16 8 0.004014598 -0.004356810 0.005302679 17 8 0.000993571 0.005997892 -0.003407301 18 1 0.000396815 0.000410147 -0.000010187 19 1 0.000201350 -0.000530278 0.000262862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005997892 RMS 0.001614211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007692642 RMS 0.001165065 Search for a local minimum. Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -1.19D-04 DEPred=-7.77D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.8528D+00 3.8162D-01 Trust test= 1.54D+00 RLast= 1.27D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00247 0.00574 0.01353 0.01377 Eigenvalues --- 0.01566 0.01666 0.01717 0.01808 0.01972 Eigenvalues --- 0.02037 0.02053 0.02149 0.02218 0.02303 Eigenvalues --- 0.02451 0.02900 0.03655 0.06367 0.10252 Eigenvalues --- 0.14611 0.15954 0.15976 0.15987 0.15999 Eigenvalues --- 0.16008 0.16228 0.18517 0.22002 0.22342 Eigenvalues --- 0.23058 0.24477 0.31651 0.33917 0.34254 Eigenvalues --- 0.34702 0.34788 0.34887 0.34914 0.34954 Eigenvalues --- 0.35058 0.35872 0.36006 0.36171 0.39316 Eigenvalues --- 0.53060 0.54104 0.54836 0.55089 0.77094 Eigenvalues --- 1.18540 RFO step: Lambda=-9.14073693D-05 EMin= 1.02928286D-03 Quartic linear search produced a step of 1.49541. Iteration 1 RMS(Cart)= 0.04032972 RMS(Int)= 0.00120123 Iteration 2 RMS(Cart)= 0.00133479 RMS(Int)= 0.00016501 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00016501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82145 0.00042 -0.00095 0.00032 -0.00070 2.82076 R2 2.75270 -0.00037 -0.00045 -0.00054 -0.00100 2.75170 R3 2.57058 0.00077 0.00132 0.00065 0.00218 2.57276 R4 2.76127 -0.00043 -0.00104 -0.00047 -0.00156 2.75971 R5 2.55704 0.00131 0.00104 0.00160 0.00240 2.55945 R6 2.55578 0.00005 0.00028 0.00013 0.00042 2.55620 R7 2.05489 -0.00025 -0.00034 -0.00029 -0.00064 2.05425 R8 2.73916 -0.00023 -0.00032 -0.00095 -0.00122 2.73794 R9 2.05310 -0.00012 -0.00019 -0.00004 -0.00023 2.05287 R10 2.55969 0.00001 0.00027 0.00025 0.00056 2.56025 R11 2.05367 -0.00012 -0.00014 -0.00006 -0.00020 2.05347 R12 2.05481 -0.00028 -0.00034 -0.00034 -0.00068 2.05413 R13 2.04872 0.00003 0.00172 -0.00138 0.00057 2.04929 R14 2.05084 0.00055 0.00101 0.00052 0.00153 2.05237 R15 2.04817 0.00056 0.00075 0.00040 0.00091 2.04908 R16 2.05139 0.00047 0.00074 0.00027 0.00101 2.05240 R17 5.67769 -0.00005 0.10327 -0.06096 0.04246 5.72015 R18 5.41638 0.00001 0.00543 -0.03916 -0.03387 5.38251 R19 2.79158 -0.00769 -0.00670 -0.00398 -0.01068 2.78090 R20 2.78608 -0.00685 -0.00565 -0.00371 -0.00936 2.77672 A1 2.04018 0.00014 0.00009 0.00026 0.00020 2.04038 A2 2.14948 0.00036 0.00012 0.00178 0.00197 2.15144 A3 2.09332 -0.00051 -0.00027 -0.00211 -0.00232 2.09100 A4 2.04535 0.00003 0.00050 -0.00012 0.00045 2.04581 A5 2.14549 0.00022 -0.00362 0.00317 -0.00090 2.14459 A6 2.09102 -0.00026 0.00274 -0.00279 0.00030 2.09132 A7 2.12738 -0.00022 -0.00291 0.00046 -0.00256 2.12482 A8 2.04760 0.00004 0.00109 -0.00016 0.00099 2.04859 A9 2.10725 0.00018 0.00161 -0.00030 0.00135 2.10860 A10 2.10149 0.00018 0.00088 -0.00004 0.00082 2.10231 A11 2.10268 -0.00002 0.00058 -0.00009 0.00050 2.10318 A12 2.07887 -0.00016 -0.00148 0.00014 -0.00132 2.07755 A13 2.11030 0.00014 0.00110 -0.00003 0.00108 2.11138 A14 2.07665 -0.00014 -0.00133 -0.00003 -0.00137 2.07528 A15 2.09612 0.00000 0.00019 0.00007 0.00024 2.09636 A16 2.12698 -0.00027 -0.00307 0.00035 -0.00276 2.12423 A17 2.05004 0.00012 0.00195 -0.00022 0.00174 2.05178 A18 2.10501 0.00015 0.00077 -0.00004 0.00075 2.10576 A19 2.13642 -0.00004 0.00368 -0.00031 0.00360 2.14003 A20 2.10891 -0.00028 -0.00317 -0.00116 -0.00450 2.10441 A21 2.03396 0.00032 -0.00155 0.00151 -0.00022 2.03374 A22 2.14362 -0.00045 -0.00400 0.00275 -0.00200 2.14162 A23 2.10794 -0.00011 0.00084 -0.00311 -0.00190 2.10604 A24 2.03124 0.00056 0.00301 0.00032 0.00370 2.03494 A25 1.85204 -0.00007 -0.06317 0.03200 -0.03099 1.82105 A26 2.43945 -0.00011 0.01121 0.01524 0.02626 2.46571 A27 2.06762 -0.00351 -0.00388 -0.00287 -0.00675 2.06087 A28 0.76704 0.00053 -0.00025 0.00999 0.00996 0.77700 A29 1.34723 0.00010 -0.00079 -0.00666 -0.00757 1.33966 A30 1.60121 0.00026 0.03423 -0.00807 0.02619 1.62740 D1 0.19005 0.00001 0.02315 -0.00570 0.01746 0.20751 D2 -2.89595 0.00002 0.03151 -0.01125 0.02025 -2.87570 D3 -2.92953 0.00001 0.02642 -0.00194 0.02447 -2.90507 D4 0.26765 0.00002 0.03479 -0.00749 0.02726 0.29491 D5 -0.13933 0.00002 -0.01719 0.00539 -0.01177 -0.15110 D6 3.05335 0.00002 -0.00913 0.00317 -0.00595 3.04741 D7 2.98100 0.00003 -0.02035 0.00182 -0.01846 2.96254 D8 -0.10950 0.00003 -0.01228 -0.00041 -0.01264 -0.12214 D9 0.11275 0.00011 0.01667 -0.00601 0.01066 0.12341 D10 -3.12688 0.00013 0.00282 -0.00534 -0.00249 -3.12937 D11 -3.00620 0.00011 0.02003 -0.00218 0.01783 -2.98837 D12 0.03736 0.00012 0.00618 -0.00150 0.00468 0.04203 D13 -0.13365 0.00002 -0.01580 0.00244 -0.01332 -0.14697 D14 3.05455 0.00000 -0.01062 0.00235 -0.00826 3.04630 D15 2.95417 0.00002 -0.02409 0.00801 -0.01606 2.93811 D16 -0.14081 0.00001 -0.01891 0.00792 -0.01100 -0.15181 D17 0.04069 -0.00012 0.00856 0.00245 0.01092 0.05161 D18 -3.13182 -0.00005 0.00277 0.00106 0.00382 -3.12800 D19 -3.04392 -0.00011 0.01720 -0.00333 0.01378 -3.03014 D20 0.06676 -0.00005 0.01141 -0.00472 0.00667 0.07344 D21 0.01425 0.00002 0.00156 0.00144 0.00299 0.01724 D22 -3.10906 0.00000 0.00301 0.00077 0.00376 -3.10530 D23 3.10766 0.00003 -0.00381 0.00154 -0.00226 3.10540 D24 -0.01565 0.00001 -0.00236 0.00087 -0.00148 -0.01714 D25 0.04715 -0.00002 0.00532 -0.00195 0.00334 0.05050 D26 -3.11128 -0.00002 0.00242 -0.00189 0.00053 -3.11075 D27 -3.11247 0.00000 0.00391 -0.00129 0.00260 -3.10987 D28 0.01228 0.00000 0.00101 -0.00123 -0.00021 0.01207 D29 0.02046 0.00001 0.00308 -0.00164 0.00146 0.02191 D30 3.10937 0.00001 -0.00521 0.00065 -0.00452 3.10485 D31 -3.10411 0.00002 0.00602 -0.00170 0.00432 -3.09979 D32 -0.01520 0.00002 -0.00226 0.00059 -0.00166 -0.01686 D33 -1.62977 0.00032 -0.00845 0.00538 -0.00309 -1.63286 D34 1.60590 0.00033 0.00493 0.00487 0.00981 1.61571 D35 1.08713 -0.00014 -0.02791 -0.00631 -0.03418 1.05296 D36 -2.02481 -0.00019 -0.02233 -0.00492 -0.02726 -2.05207 D37 1.80771 -0.00015 -0.01147 -0.00687 -0.01814 1.78957 D38 -0.04773 -0.00015 -0.06493 0.00331 -0.06159 -0.10931 D39 -1.71972 0.00018 -0.00320 0.01784 0.01506 -1.70466 D40 -0.50775 0.00026 -0.04246 0.02109 -0.02120 -0.52895 D41 -1.82914 0.00035 0.04510 0.01415 0.05875 -1.77038 D42 -2.55850 -0.00015 0.05793 0.00245 0.06087 -2.49762 Item Value Threshold Converged? Maximum Force 0.007693 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.215983 0.001800 NO RMS Displacement 0.040143 0.001200 NO Predicted change in Energy=-1.151147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850968 -0.574226 -0.706217 2 6 0 1.067976 0.880489 -0.960791 3 6 0 2.360767 1.440291 -0.576071 4 6 0 3.261784 0.726218 0.136684 5 6 0 2.974222 -0.639531 0.525560 6 6 0 1.828151 -1.248586 0.136803 7 6 0 -0.179846 -1.281211 -1.245781 8 6 0 0.105332 1.690777 -1.461938 9 1 0 2.556141 2.476004 -0.842224 10 1 0 4.203683 1.173853 0.440934 11 1 0 3.703548 -1.180289 1.122612 12 1 0 1.633208 -2.284328 0.402899 13 1 0 -0.851233 -0.862084 -1.987116 14 1 0 -0.901906 1.346079 -1.667910 15 16 0 -2.355904 -0.479800 0.635295 16 8 0 -3.172647 0.216523 -0.371500 17 8 0 -2.788907 -1.813220 1.075254 18 1 0 0.306321 2.742287 -1.644994 19 1 0 -0.302705 -2.336808 -1.021819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492680 0.000000 3 C 2.520855 1.460376 0.000000 4 C 2.865950 2.457854 1.352682 0.000000 5 C 2.455554 2.855429 2.432196 1.448857 0.000000 6 C 1.456136 2.513074 2.832301 2.440319 1.354828 7 C 1.361446 2.512215 3.782830 4.217321 3.673901 8 C 2.501465 1.354400 2.436082 3.667309 4.196548 9 H 3.497144 2.185032 1.087064 2.125545 3.428145 10 H 3.951257 3.447253 2.121704 1.086333 2.192509 11 H 3.442259 3.941271 3.399415 2.191342 1.086650 12 H 2.183229 3.492163 3.919249 3.433150 2.125728 13 H 2.149663 2.788057 4.196299 4.893887 4.582267 14 H 2.772181 2.144114 3.441805 4.580076 4.876302 15 S 3.477441 4.015075 5.234610 5.767279 5.333647 16 O 4.114218 4.332550 5.670814 6.474561 6.270689 17 O 4.237621 5.126118 6.311208 6.628764 5.907061 18 H 3.489584 2.124746 2.656791 3.996707 4.823452 19 H 2.130085 3.497641 4.643195 4.840438 4.001673 6 7 8 9 10 6 C 0.000000 7 C 2.438166 0.000000 8 C 3.763501 2.993453 0.000000 9 H 3.919316 4.665313 2.647092 0.000000 10 H 3.406444 5.299780 4.548034 2.460992 0.000000 11 H 2.119811 4.549750 5.279213 4.306460 2.501360 12 H 1.087001 2.647935 4.649031 5.006285 4.309037 13 H 3.440860 1.084438 2.776315 4.905487 5.965956 14 H 4.176420 2.757211 1.084329 3.730493 5.526655 15 S 4.283204 2.985956 3.894544 5.920137 6.767608 16 O 5.235732 3.458964 3.756011 6.176232 7.482431 17 O 4.745179 3.532341 5.204993 7.116439 7.630287 18 H 4.627941 4.072378 1.086084 2.403547 4.690470 19 H 2.658417 1.086066 4.072057 5.600752 5.896772 11 12 13 14 15 11 H 0.000000 12 H 2.454220 0.000000 13 H 5.524282 3.729263 0.000000 14 H 5.948088 4.888241 2.231690 0.000000 15 S 6.119242 4.384444 3.047494 3.279130 0.000000 16 O 7.173947 5.472677 3.026974 2.848304 1.471588 17 O 6.523406 4.497678 3.746646 4.589867 1.469376 18 H 5.881105 5.587607 3.801114 1.846547 4.761197 19 H 4.688944 2.404234 1.845940 3.786836 3.226474 16 17 18 19 16 O 0.000000 17 O 2.521946 0.000000 18 H 4.483802 6.142705 0.000000 19 H 3.896021 3.294398 5.153297 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 -0.812108 -0.300956 0.689388 2 6 0 -1.354384 1.001867 0.202886 3 6 0 -2.687682 0.989686 -0.392820 4 6 0 -3.338893 -0.166277 -0.656304 5 6 0 -2.732465 -1.441316 -0.331177 6 6 0 -1.531919 -1.503285 0.293649 7 6 0 0.280961 -0.400893 1.494837 8 6 0 -0.641051 2.152772 0.234101 9 1 0 -3.122464 1.948204 -0.664698 10 1 0 -4.316099 -0.152892 -1.130654 11 1 0 -3.265259 -2.355058 -0.580202 12 1 0 -1.097557 -2.461901 0.565594 13 1 0 0.767646 0.465116 1.929777 14 1 0 0.388509 2.194973 0.571731 15 16 0 2.427318 -0.110218 -0.560545 16 8 0 2.969268 1.151300 -0.030984 17 8 0 3.173764 -1.348193 -0.297298 18 1 0 -1.075823 3.083698 -0.117932 19 1 0 0.644954 -1.373100 1.813996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7939975 0.5204756 0.4494478 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 640.9461364400 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= 5.17D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000820 -0.000436 -0.003630 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) = -858.199331382 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027615 -0.000005511 0.000024075 2 6 -0.000137461 -0.000116726 -0.000091484 3 6 0.000002427 0.000046215 0.000009834 4 6 0.000052853 0.000055299 -0.000001682 5 6 -0.000001670 -0.000096979 0.000044656 6 6 0.000035071 0.000026137 0.000015906 7 6 0.000169267 -0.000276303 -0.000280108 8 6 0.000107837 -0.000024100 0.000181509 9 1 -0.000019715 -0.000043954 0.000005774 10 1 -0.000020818 0.000011281 -0.000015662 11 1 -0.000013150 -0.000010187 -0.000023751 12 1 -0.000026015 0.000059391 -0.000017761 13 1 -0.000067241 0.000095398 0.000261340 14 1 -0.000330631 0.000263534 -0.000216542 15 16 -0.000891978 -0.000195337 -0.000285863 16 8 0.000915004 -0.000801212 0.000718674 17 8 0.000096954 0.000931238 -0.000401745 18 1 0.000081952 0.000074219 -0.000003810 19 1 0.000019698 0.000007596 0.000076640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931238 RMS 0.000283350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259803 RMS 0.000203806 Search for a local minimum. Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 DE= -1.22D-04 DEPred=-1.15D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.8528D+00 4.6526D-01 Trust test= 1.06D+00 RLast= 1.55D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00249 0.00563 0.01343 0.01377 Eigenvalues --- 0.01555 0.01673 0.01742 0.01822 0.01968 Eigenvalues --- 0.02032 0.02054 0.02149 0.02216 0.02301 Eigenvalues --- 0.02452 0.02870 0.03553 0.06534 0.10311 Eigenvalues --- 0.14455 0.15957 0.15977 0.15984 0.15997 Eigenvalues --- 0.16005 0.16252 0.18445 0.22001 0.22371 Eigenvalues --- 0.23055 0.24472 0.31598 0.33916 0.34256 Eigenvalues --- 0.34685 0.34788 0.34872 0.34914 0.34949 Eigenvalues --- 0.34999 0.35855 0.36015 0.36148 0.38980 Eigenvalues --- 0.53024 0.54039 0.54816 0.55057 0.65790 Eigenvalues --- 1.18552 RFO step: Lambda=-2.28020353D-05 EMin= 1.26633252D-03 Quartic linear search produced a step of 0.07705. Iteration 1 RMS(Cart)= 0.02084427 RMS(Int)= 0.00029365 Iteration 2 RMS(Cart)= 0.00031441 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82076 0.00008 -0.00005 0.00069 0.00061 2.82137 R2 2.75170 -0.00002 -0.00008 0.00043 0.00035 2.75205 R3 2.57276 0.00000 0.00017 -0.00036 -0.00018 2.57258 R4 2.75971 0.00002 -0.00012 0.00020 0.00007 2.75978 R5 2.55945 0.00007 0.00018 0.00050 0.00067 2.56011 R6 2.55620 0.00001 0.00003 -0.00004 0.00000 2.55620 R7 2.05425 -0.00005 -0.00005 -0.00011 -0.00016 2.05409 R8 2.73794 0.00005 -0.00009 -0.00009 -0.00017 2.73777 R9 2.05287 -0.00002 -0.00002 -0.00003 -0.00005 2.05282 R10 2.56025 -0.00004 0.00004 -0.00035 -0.00030 2.55996 R11 2.05347 -0.00002 -0.00002 -0.00005 -0.00007 2.05340 R12 2.05413 -0.00006 -0.00005 -0.00014 -0.00019 2.05395 R13 2.04929 -0.00001 0.00004 -0.00026 -0.00020 2.04909 R14 2.05237 0.00001 0.00012 0.00000 0.00012 2.05248 R15 2.04908 0.00013 0.00007 0.00048 0.00054 2.04963 R16 2.05240 0.00009 0.00008 0.00021 0.00029 2.05269 R17 5.72015 0.00005 0.00327 -0.02402 -0.02073 5.69942 R18 5.38251 -0.00006 -0.00261 0.02112 0.01850 5.40101 R19 2.78090 -0.00126 -0.00082 -0.00189 -0.00271 2.77819 R20 2.77672 -0.00099 -0.00072 -0.00159 -0.00231 2.77441 A1 2.04038 0.00000 0.00002 0.00050 0.00050 2.04088 A2 2.15144 0.00005 0.00015 0.00145 0.00156 2.15300 A3 2.09100 -0.00005 -0.00018 -0.00188 -0.00200 2.08900 A4 2.04581 -0.00007 0.00003 -0.00030 -0.00026 2.04555 A5 2.14459 0.00024 -0.00007 0.00298 0.00283 2.14742 A6 2.09132 -0.00017 0.00002 -0.00256 -0.00246 2.08887 A7 2.12482 0.00006 -0.00020 0.00125 0.00103 2.12585 A8 2.04859 -0.00004 0.00008 -0.00065 -0.00056 2.04803 A9 2.10860 -0.00002 0.00010 -0.00044 -0.00032 2.10828 A10 2.10231 -0.00002 0.00006 0.00006 0.00012 2.10243 A11 2.10318 -0.00001 0.00004 -0.00019 -0.00015 2.10302 A12 2.07755 0.00003 -0.00010 0.00014 0.00004 2.07759 A13 2.11138 -0.00004 0.00008 -0.00053 -0.00045 2.11093 A14 2.07528 0.00004 -0.00011 0.00032 0.00021 2.07549 A15 2.09636 0.00000 0.00002 0.00023 0.00025 2.09661 A16 2.12423 0.00006 -0.00021 0.00113 0.00090 2.12512 A17 2.05178 -0.00007 0.00013 -0.00080 -0.00066 2.05112 A18 2.10576 0.00000 0.00006 -0.00018 -0.00012 2.10564 A19 2.14003 -0.00015 0.00028 0.00119 0.00142 2.14145 A20 2.10441 0.00002 -0.00035 -0.00065 -0.00098 2.10343 A21 2.03374 0.00014 -0.00002 0.00006 0.00006 2.03380 A22 2.14162 -0.00005 -0.00015 0.00329 0.00302 2.14464 A23 2.10604 -0.00004 -0.00015 -0.00193 -0.00203 2.10401 A24 2.03494 0.00009 0.00029 -0.00121 -0.00087 2.03407 A25 1.82105 0.00031 -0.00239 0.01992 0.01752 1.83857 A26 2.46571 -0.00009 0.00202 -0.01970 -0.01768 2.44803 A27 2.06087 -0.00061 -0.00052 -0.00130 -0.00182 2.05906 A28 0.77700 0.00012 0.00077 -0.00077 0.00000 0.77700 A29 1.33966 0.00031 -0.00058 0.00533 0.00475 1.34440 A30 1.62740 0.00045 0.00202 -0.00760 -0.00560 1.62180 D1 0.20751 -0.00002 0.00135 -0.01264 -0.01130 0.19621 D2 -2.87570 -0.00002 0.00156 -0.01502 -0.01346 -2.88916 D3 -2.90507 -0.00005 0.00189 -0.01538 -0.01352 -2.91859 D4 0.29491 -0.00005 0.00210 -0.01775 -0.01568 0.27923 D5 -0.15110 -0.00001 -0.00091 0.00836 0.00746 -0.14365 D6 3.04741 -0.00002 -0.00046 0.00544 0.00498 3.05239 D7 2.96254 0.00003 -0.00142 0.01105 0.00965 2.97218 D8 -0.12214 0.00002 -0.00097 0.00813 0.00717 -0.11497 D9 0.12341 -0.00006 0.00082 -0.00596 -0.00514 0.11827 D10 -3.12937 0.00008 -0.00019 0.00075 0.00058 -3.12880 D11 -2.98837 -0.00010 0.00137 -0.00881 -0.00745 -2.99583 D12 0.04203 0.00004 0.00036 -0.00210 -0.00174 0.04029 D13 -0.14697 0.00002 -0.00103 0.00964 0.00862 -0.13835 D14 3.04630 0.00000 -0.00064 0.00593 0.00530 3.05159 D15 2.93811 0.00003 -0.00124 0.01213 0.01089 2.94900 D16 -0.15181 0.00001 -0.00085 0.00842 0.00757 -0.14425 D17 0.05161 -0.00011 0.00084 -0.00619 -0.00538 0.04623 D18 -3.12800 0.00000 0.00029 -0.00130 -0.00102 -3.12902 D19 -3.03014 -0.00012 0.00106 -0.00870 -0.00767 -3.03781 D20 0.07344 0.00000 0.00051 -0.00381 -0.00331 0.07013 D21 0.01724 -0.00001 0.00023 -0.00181 -0.00159 0.01565 D22 -3.10530 -0.00001 0.00029 -0.00277 -0.00249 -3.10779 D23 3.10540 0.00001 -0.00017 0.00202 0.00185 3.10725 D24 -0.01714 0.00001 -0.00011 0.00106 0.00095 -0.01619 D25 0.05050 -0.00001 0.00026 -0.00299 -0.00274 0.04776 D26 -3.11075 0.00000 0.00004 -0.00196 -0.00192 -3.11266 D27 -3.10987 0.00000 0.00020 -0.00205 -0.00186 -3.11173 D28 0.01207 0.00000 -0.00002 -0.00102 -0.00103 0.01104 D29 0.02191 0.00001 0.00011 -0.00059 -0.00047 0.02144 D30 3.10485 0.00002 -0.00035 0.00240 0.00207 3.10691 D31 -3.09979 0.00001 0.00033 -0.00163 -0.00130 -3.10110 D32 -0.01686 0.00002 -0.00013 0.00136 0.00123 -0.01562 D33 -1.63286 0.00016 -0.00024 0.00843 0.00824 -1.62462 D34 1.61571 0.00004 0.00076 0.00202 0.00280 1.61851 D35 1.05296 0.00009 -0.00263 0.01541 0.01278 1.06573 D36 -2.05207 -0.00002 -0.00210 0.01074 0.00861 -2.04346 D37 1.78957 0.00011 -0.00140 0.00544 0.00403 1.79359 D38 -0.10931 -0.00017 -0.00475 0.02288 0.01812 -0.09120 D39 -1.70466 0.00021 0.00116 -0.00193 -0.00072 -1.70539 D40 -0.52895 0.00022 -0.00163 0.01429 0.01269 -0.51626 D41 -1.77038 -0.00003 0.00453 -0.03877 -0.03431 -1.80469 D42 -2.49762 -0.00008 0.00469 -0.04298 -0.03823 -2.53585 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.102668 0.001800 NO RMS Displacement 0.020902 0.001200 NO Predicted change in Energy=-1.212899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855558 -0.580567 -0.714024 2 6 0 1.065286 0.877072 -0.959722 3 6 0 2.351342 1.442946 -0.561405 4 6 0 3.255752 0.728691 0.146853 5 6 0 2.978643 -0.643647 0.519436 6 6 0 1.837873 -1.256653 0.121941 7 6 0 -0.174159 -1.289879 -1.252384 8 6 0 0.104533 1.686307 -1.467113 9 1 0 2.539868 2.482606 -0.816531 10 1 0 4.192904 1.180817 0.458931 11 1 0 3.711050 -1.185422 1.111712 12 1 0 1.649716 -2.296275 0.377161 13 1 0 -0.855203 -0.869917 -1.984221 14 1 0 -0.898584 1.340296 -1.691665 15 16 0 -2.354633 -0.458256 0.632900 16 8 0 -3.176173 0.208000 -0.388140 17 8 0 -2.800107 -1.766054 1.129584 18 1 0 0.304857 2.739724 -1.640580 19 1 0 -0.289571 -2.347350 -1.033050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493006 0.000000 3 C 2.520966 1.460414 0.000000 4 C 2.866392 2.458591 1.352682 0.000000 5 C 2.456195 2.856821 2.432200 1.448765 0.000000 6 C 1.456322 2.513895 2.831687 2.439794 1.354671 7 C 1.361349 2.513474 3.784698 4.218623 3.673842 8 C 2.503977 1.354752 2.434684 3.667711 4.199473 9 H 3.497204 2.184636 1.086979 2.125280 3.427942 10 H 3.951731 3.447728 2.121591 1.086307 2.192433 11 H 3.442818 3.942688 3.399477 2.191364 1.086614 12 H 2.182893 3.492699 3.918541 3.432611 2.125433 13 H 2.150308 2.791030 4.201866 4.898671 4.584525 14 H 2.778940 2.146416 3.442389 4.583963 4.884453 15 S 3.483459 4.001924 5.214129 5.755129 5.337703 16 O 4.121031 4.331783 5.666440 6.475106 6.279391 17 O 4.262412 5.127629 6.300362 6.622911 5.918279 18 H 3.490861 2.123981 2.652236 3.993364 4.823070 19 H 2.129464 3.498273 4.643621 4.839785 3.999254 6 7 8 9 10 6 C 0.000000 7 C 2.436831 0.000000 8 C 3.767038 2.996908 0.000000 9 H 3.918620 4.667713 2.643522 0.000000 10 H 3.406023 5.301337 4.547521 2.460485 0.000000 11 H 2.119790 4.549143 5.282436 4.306299 2.501478 12 H 1.086901 2.644762 4.652944 5.005494 4.308673 13 H 3.440660 1.084331 2.778988 4.912170 5.971423 14 H 4.185870 2.763255 1.084615 3.727423 5.529353 15 S 4.298328 3.000060 3.880296 5.891151 6.751819 16 O 5.248433 3.464484 3.756675 6.166885 7.481123 17 O 4.773436 3.577166 5.205628 7.096042 7.618138 18 H 4.629001 4.076500 1.086236 2.395922 4.685622 19 H 2.655116 1.086127 4.076041 5.601881 5.896317 11 12 13 14 15 11 H 0.000000 12 H 2.454110 0.000000 13 H 5.525849 3.726290 0.000000 14 H 5.957088 4.898828 2.229913 0.000000 15 S 6.127849 4.413448 3.044188 3.280011 0.000000 16 O 7.185055 5.490563 3.016005 2.858091 1.470152 17 O 6.537019 4.544028 3.779086 4.607022 1.468155 18 H 5.880819 5.589384 3.807012 1.846423 4.740113 19 H 4.685621 2.398361 1.845934 3.795181 3.257076 16 17 18 19 16 O 0.000000 17 O 2.518293 0.000000 18 H 4.482834 6.133241 0.000000 19 H 3.908733 3.364176 5.157592 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 -0.819819 -0.301021 0.701400 2 6 0 -1.346723 1.002563 0.199298 3 6 0 -2.671120 0.994793 -0.416106 4 6 0 -3.330570 -0.157748 -0.674028 5 6 0 -2.741929 -1.434663 -0.324875 6 6 0 -1.549256 -1.500528 0.314130 7 6 0 0.269363 -0.406172 1.511275 8 6 0 -0.630368 2.151867 0.235196 9 1 0 -3.093339 1.954032 -0.704402 10 1 0 -4.301430 -0.140240 -1.161048 11 1 0 -3.281425 -2.345997 -0.568073 12 1 0 -1.127393 -2.459865 0.602328 13 1 0 0.768792 0.457363 1.936307 14 1 0 0.392423 2.197237 0.593289 15 16 0 2.423129 -0.108043 -0.555793 16 8 0 2.978376 1.135201 -0.001361 17 8 0 3.175720 -1.351341 -0.347720 18 1 0 -1.058171 3.080790 -0.130858 19 1 0 0.620235 -1.380064 1.840053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7857042 0.5197089 0.4499670 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 640.7318816122 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000991 0.000499 0.001481 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199340789 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 -0.000133088 -0.000070709 0.000003960 2 6 -0.000319284 0.000034592 -0.000091369 3 6 0.000120810 -0.000091427 0.000035914 4 6 0.000026295 0.000137340 -0.000030269 5 6 -0.000008707 -0.000097389 0.000020146 6 6 0.000072849 0.000130707 -0.000007210 7 6 0.000047200 -0.000175751 -0.000148039 8 6 0.000172479 -0.000164719 0.000102147 9 1 0.000002012 0.000006818 -0.000006568 10 1 -0.000005722 0.000025467 -0.000004022 11 1 -0.000010984 -0.000014633 0.000002923 12 1 -0.000037540 0.000002306 0.000003151 13 1 -0.000030723 0.000099772 0.000145130 14 1 -0.000118951 0.000194428 -0.000037312 15 16 -0.000057984 0.000239293 0.000353089 16 8 0.000269737 0.000067363 -0.000405635 17 8 0.000020532 -0.000320054 0.000060361 18 1 -0.000013513 -0.000014092 0.000004916 19 1 0.000004583 0.000010688 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405635 RMS 0.000129488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302579 RMS 0.000084952 Search for a local minimum. Step number 20 out of a maximum of 102 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 17 18 19 20 DE= -9.41D-06 DEPred=-1.21D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 2.8528D+00 2.4044D-01 Trust test= 7.76D-01 RLast= 8.01D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00282 0.00569 0.01281 0.01372 Eigenvalues --- 0.01547 0.01672 0.01737 0.01820 0.01969 Eigenvalues --- 0.02038 0.02054 0.02149 0.02216 0.02316 Eigenvalues --- 0.02455 0.02971 0.03713 0.06499 0.09335 Eigenvalues --- 0.12880 0.15964 0.15983 0.15987 0.15997 Eigenvalues --- 0.16013 0.16287 0.18206 0.22005 0.22491 Eigenvalues --- 0.23032 0.24518 0.31675 0.33918 0.34303 Eigenvalues --- 0.34695 0.34788 0.34870 0.34914 0.34946 Eigenvalues --- 0.35015 0.35895 0.36015 0.36300 0.39169 Eigenvalues --- 0.53115 0.54390 0.54872 0.55219 0.69836 Eigenvalues --- 1.18541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.84360188D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83944 0.16056 Iteration 1 RMS(Cart)= 0.00759701 RMS(Int)= 0.00004756 Iteration 2 RMS(Cart)= 0.00004460 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82137 0.00003 -0.00010 -0.00008 -0.00018 2.82120 R2 2.75205 0.00000 -0.00006 -0.00017 -0.00023 2.75182 R3 2.57258 -0.00005 0.00003 0.00009 0.00012 2.57270 R4 2.75978 0.00010 -0.00001 0.00015 0.00014 2.75992 R5 2.56011 -0.00017 -0.00011 0.00023 0.00012 2.56023 R6 2.55620 -0.00007 0.00000 0.00000 0.00000 2.55619 R7 2.05409 0.00001 0.00003 -0.00007 -0.00004 2.05405 R8 2.73777 0.00007 0.00003 -0.00002 0.00001 2.73778 R9 2.05282 0.00000 0.00001 -0.00003 -0.00002 2.05280 R10 2.55996 -0.00001 0.00005 0.00002 0.00007 2.56002 R11 2.05340 0.00000 0.00001 -0.00003 -0.00002 2.05339 R12 2.05395 0.00001 0.00003 -0.00009 -0.00006 2.05388 R13 2.04909 -0.00008 0.00003 -0.00046 -0.00042 2.04867 R14 2.05248 -0.00001 -0.00002 0.00004 0.00002 2.05250 R15 2.04963 -0.00008 -0.00009 0.00030 0.00021 2.04983 R16 2.05269 -0.00002 -0.00005 0.00013 0.00008 2.05277 R17 5.69942 -0.00007 0.00333 -0.02664 -0.02330 5.67612 R18 5.40101 -0.00010 -0.00297 -0.02467 -0.02765 5.37336 R19 2.77819 0.00030 0.00044 -0.00092 -0.00048 2.77770 R20 2.77441 0.00030 0.00037 -0.00077 -0.00040 2.77401 A1 2.04088 -0.00007 -0.00008 -0.00006 -0.00014 2.04074 A2 2.15300 0.00003 -0.00025 0.00035 0.00009 2.15310 A3 2.08900 0.00004 0.00032 -0.00031 0.00002 2.08902 A4 2.04555 -0.00003 0.00004 -0.00040 -0.00036 2.04519 A5 2.14742 0.00012 -0.00045 0.00159 0.00112 2.14854 A6 2.08887 -0.00009 0.00039 -0.00120 -0.00079 2.08808 A7 2.12585 0.00008 -0.00017 0.00036 0.00020 2.12605 A8 2.04803 -0.00004 0.00009 -0.00021 -0.00012 2.04791 A9 2.10828 -0.00004 0.00005 -0.00016 -0.00010 2.10817 A10 2.10243 -0.00006 -0.00002 -0.00021 -0.00023 2.10220 A11 2.10302 0.00000 0.00002 -0.00007 -0.00004 2.10298 A12 2.07759 0.00005 -0.00001 0.00028 0.00027 2.07786 A13 2.11093 -0.00002 0.00007 -0.00019 -0.00012 2.11081 A14 2.07549 0.00003 -0.00003 0.00023 0.00019 2.07569 A15 2.09661 -0.00001 -0.00004 -0.00004 -0.00008 2.09653 A16 2.12512 0.00009 -0.00014 0.00025 0.00011 2.12523 A17 2.05112 -0.00008 0.00011 -0.00031 -0.00020 2.05092 A18 2.10564 -0.00002 0.00002 0.00004 0.00006 2.10570 A19 2.14145 -0.00011 -0.00023 -0.00083 -0.00107 2.14038 A20 2.10343 0.00006 0.00016 0.00013 0.00030 2.10373 A21 2.03380 0.00006 -0.00001 0.00087 0.00086 2.03466 A22 2.14464 -0.00005 -0.00049 0.00169 0.00118 2.14582 A23 2.10401 0.00003 0.00033 -0.00120 -0.00086 2.10316 A24 2.03407 0.00001 0.00014 -0.00050 -0.00034 2.03373 A25 1.83857 0.00005 -0.00281 0.00635 0.00355 1.84213 A26 2.44803 -0.00007 0.00284 0.00606 0.00889 2.45692 A27 2.05906 0.00018 0.00029 -0.00059 -0.00030 2.05876 A28 0.77700 0.00005 0.00000 0.00593 0.00591 0.78291 A29 1.34440 0.00030 -0.00076 0.00145 0.00069 1.34510 A30 1.62180 0.00026 0.00090 0.00171 0.00260 1.62440 D1 0.19621 0.00001 0.00181 0.00146 0.00327 0.19949 D2 -2.88916 0.00000 0.00216 0.00167 0.00383 -2.88533 D3 -2.91859 0.00001 0.00217 0.00211 0.00428 -2.91431 D4 0.27923 0.00000 0.00252 0.00232 0.00483 0.28406 D5 -0.14365 -0.00001 -0.00120 -0.00130 -0.00250 -0.14614 D6 3.05239 -0.00002 -0.00080 -0.00097 -0.00177 3.05062 D7 2.97218 -0.00001 -0.00155 -0.00192 -0.00346 2.96872 D8 -0.11497 -0.00002 -0.00115 -0.00158 -0.00273 -0.11770 D9 0.11827 -0.00004 0.00082 -0.00139 -0.00056 0.11771 D10 -3.12880 0.00002 -0.00009 0.00065 0.00056 -3.12824 D11 -2.99583 -0.00004 0.00120 -0.00072 0.00047 -2.99536 D12 0.04029 0.00002 0.00028 0.00131 0.00159 0.04188 D13 -0.13835 -0.00002 -0.00138 -0.00088 -0.00226 -0.14060 D14 3.05159 -0.00001 -0.00085 -0.00074 -0.00159 3.05000 D15 2.94900 -0.00001 -0.00175 -0.00098 -0.00273 2.94627 D16 -0.14425 0.00000 -0.00121 -0.00085 -0.00206 -0.14631 D17 0.04623 -0.00003 0.00086 -0.00036 0.00049 0.04672 D18 -3.12902 0.00000 0.00016 -0.00042 -0.00027 -3.12929 D19 -3.03781 -0.00004 0.00123 -0.00018 0.00104 -3.03677 D20 0.07013 -0.00001 0.00053 -0.00024 0.00028 0.07041 D21 0.01565 0.00001 0.00026 -0.00003 0.00022 0.01587 D22 -3.10779 0.00001 0.00040 0.00013 0.00053 -3.10726 D23 3.10725 0.00000 -0.00030 -0.00017 -0.00047 3.10678 D24 -0.01619 0.00000 -0.00015 -0.00001 -0.00016 -0.01635 D25 0.04776 0.00000 0.00044 0.00034 0.00077 0.04853 D26 -3.11266 0.00001 0.00031 0.00011 0.00041 -3.11225 D27 -3.11173 0.00000 0.00030 0.00017 0.00047 -3.11126 D28 0.01104 0.00000 0.00017 -0.00006 0.00011 0.01114 D29 0.02144 0.00000 0.00008 0.00037 0.00045 0.02189 D30 3.10691 0.00000 -0.00033 0.00002 -0.00031 3.10660 D31 -3.10110 0.00000 0.00021 0.00060 0.00081 -3.10029 D32 -0.01562 0.00000 -0.00020 0.00025 0.00005 -0.01558 D33 -1.62462 0.00010 -0.00132 0.00119 -0.00013 -1.62476 D34 1.61851 0.00004 -0.00045 -0.00074 -0.00119 1.61732 D35 1.06573 0.00002 -0.00205 -0.00868 -0.01075 1.05498 D36 -2.04346 0.00000 -0.00138 -0.00861 -0.01001 -2.05347 D37 1.79359 0.00008 -0.00065 -0.00231 -0.00296 1.79063 D38 -0.09120 0.00005 -0.00291 0.00012 -0.00279 -0.09399 D39 -1.70539 0.00004 0.00012 0.01151 0.01162 -1.69377 D40 -0.51626 0.00022 -0.00204 0.01453 0.01250 -0.50376 D41 -1.80469 0.00016 0.00551 0.01076 0.01627 -1.78843 D42 -2.53585 0.00011 0.00614 0.00456 0.01070 -2.52515 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.041791 0.001800 NO RMS Displacement 0.007596 0.001200 NO Predicted change in Energy=-5.913090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853914 -0.580091 -0.709199 2 6 0 1.063975 0.876965 -0.957488 3 6 0 2.352603 1.441559 -0.565445 4 6 0 3.258324 0.727881 0.141716 5 6 0 2.979969 -0.642884 0.519145 6 6 0 1.837043 -1.255070 0.126493 7 6 0 -0.176207 -1.290173 -1.245934 8 6 0 0.102461 1.687933 -1.460829 9 1 0 2.541847 2.480253 -0.823850 10 1 0 4.197170 1.179487 0.449389 11 1 0 3.713112 -1.184377 1.110754 12 1 0 1.647843 -2.293660 0.384977 13 1 0 -0.857022 -0.870296 -1.977701 14 1 0 -0.903009 1.345154 -1.680289 15 16 0 -2.356852 -0.458652 0.627603 16 8 0 -3.172000 0.209071 -0.397225 17 8 0 -2.796876 -1.774315 1.107469 18 1 0 0.304989 2.740781 -1.635472 19 1 0 -0.292330 -2.347126 -1.024434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492912 0.000000 3 C 2.520675 1.460488 0.000000 4 C 2.866363 2.458789 1.352680 0.000000 5 C 2.456193 2.856821 2.432042 1.448769 0.000000 6 C 1.456200 2.513608 2.831322 2.439747 1.354706 7 C 1.361414 2.513511 3.784217 4.218307 3.673681 8 C 2.504708 1.354817 2.434246 3.667331 4.199174 9 H 3.496852 2.184605 1.086956 2.125197 3.427765 10 H 3.951684 3.447860 2.121555 1.086298 2.192597 11 H 3.442732 3.942675 3.399436 2.191484 1.086606 12 H 2.182628 3.492275 3.918144 3.432570 2.125470 13 H 2.149562 2.789979 4.200099 4.897159 4.583499 14 H 2.781432 2.147247 3.442555 4.584476 4.885420 15 S 3.480058 3.999805 5.216621 5.759700 5.341102 16 O 4.114375 4.324749 5.662911 6.473691 6.277920 17 O 4.249085 5.118545 6.297430 6.622621 5.915928 18 H 3.491059 2.123565 2.650596 3.991534 4.821523 19 H 2.129709 3.498401 4.643326 4.839703 3.999378 6 7 8 9 10 6 C 0.000000 7 C 2.436793 0.000000 8 C 3.766913 2.998825 0.000000 9 H 3.918232 4.667128 2.642748 0.000000 10 H 3.406102 5.300921 4.546877 2.460330 0.000000 11 H 2.119765 4.548843 5.282046 4.306283 2.501913 12 H 1.086867 2.644620 4.652772 5.005073 4.308825 13 H 3.440010 1.084108 2.780701 4.910179 5.969693 14 H 4.187304 2.768006 1.084726 3.726791 5.529449 15 S 4.298156 2.992788 3.875254 5.894161 6.757992 16 O 5.244854 3.455838 3.747049 6.163466 7.480850 17 O 4.764990 3.555391 5.195139 7.094597 7.620675 18 H 4.628016 4.078220 1.086281 2.393771 4.683306 19 H 2.655456 1.086138 4.077745 5.601463 5.896165 11 12 13 14 15 11 H 0.000000 12 H 2.454098 0.000000 13 H 5.524792 3.725931 0.000000 14 H 5.957938 4.900321 2.235796 0.000000 15 S 6.132257 4.411768 3.034230 3.270129 0.000000 16 O 7.184738 5.486929 3.003674 2.843459 1.469896 17 O 6.536664 4.532906 3.754804 4.592321 1.467944 18 H 5.879109 5.588476 3.808840 1.846359 4.737434 19 H 4.685572 2.398660 1.846245 3.799474 3.249278 16 17 18 19 16 O 0.000000 17 O 2.517666 0.000000 18 H 4.475741 6.126286 0.000000 19 H 3.901286 3.338543 5.159162 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 -0.816381 -0.305058 0.695136 2 6 0 -1.343807 1.001286 0.201098 3 6 0 -2.672376 0.997923 -0.405467 4 6 0 -3.334738 -0.152526 -0.665249 5 6 0 -2.744948 -1.431758 -0.326657 6 6 0 -1.548571 -1.501812 0.305009 7 6 0 0.275111 -0.415113 1.501351 8 6 0 -0.625699 2.149632 0.235028 9 1 0 -3.095306 1.959036 -0.686294 10 1 0 -4.308591 -0.131360 -1.146087 11 1 0 -3.286480 -2.341466 -0.571379 12 1 0 -1.125696 -2.462885 0.585716 13 1 0 0.775873 0.446441 1.928260 14 1 0 0.400026 2.193865 0.585116 15 16 0 2.423791 -0.106019 -0.558847 16 8 0 2.974207 1.136509 0.001295 17 8 0 3.170410 -1.350464 -0.337988 18 1 0 -1.055706 3.079688 -0.125662 19 1 0 0.626736 -1.390812 1.823946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7917246 0.5203756 0.4501032 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 641.0300740226 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001359 -0.000303 0.000192 Ang= -0.16 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) = -858.199348103 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000133327 -0.000055598 -0.000044987 2 6 -0.000252861 0.000107081 -0.000090272 3 6 0.000121772 -0.000071401 0.000057848 4 6 -0.000002448 0.000109120 -0.000039031 5 6 -0.000030522 -0.000090626 0.000007623 6 6 0.000118225 0.000090263 0.000028350 7 6 0.000122187 -0.000029603 -0.000004338 8 6 0.000127541 -0.000208328 0.000079917 9 1 0.000004432 0.000025980 -0.000005611 10 1 0.000003347 0.000011413 -0.000000482 11 1 -0.000005753 -0.000005591 0.000014084 12 1 -0.000019656 -0.000027413 0.000006879 13 1 -0.000124670 0.000078763 -0.000012940 14 1 -0.000021286 0.000115339 -0.000018384 15 16 0.000183056 0.000138891 0.000388314 16 8 0.000041910 0.000316812 -0.000584317 17 8 -0.000094700 -0.000518452 0.000261026 18 1 -0.000034608 -0.000029817 -0.000012468 19 1 -0.000002636 0.000043167 -0.000031210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584317 RMS 0.000150648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674133 RMS 0.000119801 Search for a local minimum. Step number 21 out of a maximum of 102 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 17 18 19 20 21 DE= -7.31D-06 DEPred=-5.91D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 2.8528D+00 1.4926D-01 Trust test= 1.24D+00 RLast= 4.98D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00134 0.00267 0.00561 0.01095 0.01371 Eigenvalues --- 0.01539 0.01673 0.01731 0.01816 0.01970 Eigenvalues --- 0.02033 0.02054 0.02149 0.02215 0.02317 Eigenvalues --- 0.02456 0.02998 0.03748 0.06096 0.08544 Eigenvalues --- 0.12224 0.15960 0.15976 0.15985 0.15999 Eigenvalues --- 0.16011 0.16386 0.18815 0.22005 0.22372 Eigenvalues --- 0.23056 0.24468 0.31687 0.33936 0.34319 Eigenvalues --- 0.34703 0.34788 0.34883 0.34914 0.34939 Eigenvalues --- 0.35178 0.35899 0.36016 0.36266 0.39293 Eigenvalues --- 0.53100 0.54419 0.54846 0.55136 0.84537 Eigenvalues --- 1.18567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.04747657D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37439 -0.28520 -0.08919 Iteration 1 RMS(Cart)= 0.00544544 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82120 -0.00001 -0.00001 0.00000 -0.00002 2.82118 R2 2.75182 0.00007 -0.00005 0.00018 0.00013 2.75195 R3 2.57270 -0.00006 0.00003 -0.00012 -0.00009 2.57261 R4 2.75992 0.00011 0.00006 0.00033 0.00039 2.76031 R5 2.56023 -0.00021 0.00011 -0.00028 -0.00018 2.56005 R6 2.55619 -0.00006 0.00000 -0.00012 -0.00012 2.55607 R7 2.05405 0.00003 -0.00003 0.00005 0.00002 2.05407 R8 2.73778 0.00007 -0.00001 0.00017 0.00016 2.73794 R9 2.05280 0.00001 -0.00001 0.00000 -0.00001 2.05280 R10 2.56002 -0.00003 0.00000 -0.00009 -0.00009 2.55993 R11 2.05339 0.00001 -0.00001 0.00000 -0.00001 2.05338 R12 2.05388 0.00003 -0.00004 0.00006 0.00002 2.05390 R13 2.04867 0.00003 -0.00018 0.00007 -0.00010 2.04856 R14 2.05250 -0.00005 0.00002 -0.00010 -0.00009 2.05242 R15 2.04983 -0.00008 0.00013 -0.00007 0.00005 2.04989 R16 2.05277 -0.00003 0.00006 -0.00001 0.00004 2.05282 R17 5.67612 -0.00004 -0.01057 -0.01584 -0.02641 5.64971 R18 5.37336 -0.00004 -0.00870 -0.00561 -0.01431 5.35905 R19 2.77770 0.00067 -0.00042 0.00053 0.00011 2.77781 R20 2.77401 0.00058 -0.00035 0.00051 0.00016 2.77417 A1 2.04074 -0.00004 -0.00001 -0.00008 -0.00009 2.04065 A2 2.15310 -0.00004 0.00017 -0.00003 0.00013 2.15323 A3 2.08902 0.00008 -0.00017 0.00012 -0.00005 2.08897 A4 2.04519 -0.00001 -0.00016 -0.00011 -0.00027 2.04492 A5 2.14854 0.00001 0.00067 0.00058 0.00124 2.14978 A6 2.08808 0.00001 -0.00052 -0.00042 -0.00092 2.08715 A7 2.12605 0.00004 0.00017 0.00034 0.00050 2.12655 A8 2.04791 -0.00002 -0.00010 -0.00019 -0.00028 2.04763 A9 2.10817 -0.00002 -0.00007 -0.00014 -0.00021 2.10797 A10 2.10220 -0.00003 -0.00008 -0.00014 -0.00022 2.10198 A11 2.10298 0.00000 -0.00003 -0.00004 -0.00007 2.10291 A12 2.07786 0.00002 0.00010 0.00019 0.00029 2.07815 A13 2.11081 -0.00001 -0.00008 -0.00015 -0.00023 2.11059 A14 2.07569 0.00001 0.00009 0.00016 0.00025 2.07594 A15 2.09653 0.00000 -0.00001 -0.00001 -0.00002 2.09651 A16 2.12523 0.00005 0.00012 0.00038 0.00050 2.12574 A17 2.05092 -0.00004 -0.00013 -0.00032 -0.00045 2.05047 A18 2.10570 -0.00001 0.00001 -0.00002 -0.00001 2.10569 A19 2.14038 -0.00003 -0.00027 -0.00008 -0.00037 2.14001 A20 2.10373 0.00003 0.00002 0.00016 0.00019 2.10392 A21 2.03466 0.00000 0.00033 0.00004 0.00037 2.03503 A22 2.14582 0.00004 0.00071 0.00102 0.00172 2.14754 A23 2.10316 0.00002 -0.00050 -0.00029 -0.00078 2.10238 A24 2.03373 -0.00005 -0.00021 -0.00070 -0.00090 2.03283 A25 1.84213 0.00003 0.00289 0.00328 0.00618 1.84831 A26 2.45692 -0.00001 0.00175 -0.00370 -0.00196 2.45497 A27 2.05876 0.00029 -0.00027 0.00036 0.00009 2.05885 A28 0.78291 -0.00005 0.00221 0.00137 0.00359 0.78650 A29 1.34510 0.00041 0.00068 0.00520 0.00590 1.35100 A30 1.62440 0.00035 0.00047 0.00091 0.00136 1.62576 D1 0.19949 0.00000 0.00022 -0.00152 -0.00130 0.19818 D2 -2.88533 -0.00002 0.00023 -0.00249 -0.00226 -2.88759 D3 -2.91431 0.00001 0.00040 -0.00156 -0.00117 -2.91548 D4 0.28406 -0.00001 0.00041 -0.00253 -0.00212 0.28193 D5 -0.14614 0.00000 -0.00027 0.00130 0.00103 -0.14512 D6 3.05062 -0.00001 -0.00022 0.00045 0.00023 3.05085 D7 2.96872 0.00000 -0.00043 0.00133 0.00090 2.96962 D8 -0.11770 -0.00001 -0.00038 0.00048 0.00010 -0.11760 D9 0.11771 -0.00004 -0.00067 -0.00178 -0.00245 0.11526 D10 -3.12824 -0.00002 0.00026 -0.00037 -0.00011 -3.12835 D11 -2.99536 -0.00004 -0.00049 -0.00182 -0.00231 -2.99766 D12 0.04188 -0.00001 0.00044 -0.00041 0.00003 0.04191 D13 -0.14060 -0.00001 -0.00008 0.00086 0.00079 -0.13982 D14 3.05000 -0.00001 -0.00012 0.00048 0.00036 3.05036 D15 2.94627 0.00000 -0.00005 0.00183 0.00178 2.94805 D16 -0.14631 0.00001 -0.00010 0.00145 0.00135 -0.14495 D17 0.04672 0.00001 -0.00030 -0.00109 -0.00139 0.04532 D18 -3.12929 0.00003 -0.00019 0.00008 -0.00011 -3.12940 D19 -3.03677 0.00000 -0.00029 -0.00210 -0.00239 -3.03916 D20 0.07041 0.00001 -0.00019 -0.00092 -0.00111 0.06930 D21 0.01587 0.00001 -0.00006 0.00002 -0.00004 0.01583 D22 -3.10726 0.00001 -0.00002 -0.00020 -0.00022 -3.10748 D23 3.10678 0.00000 -0.00001 0.00041 0.00040 3.10718 D24 -0.01635 0.00000 0.00002 0.00019 0.00022 -0.01613 D25 0.04853 0.00000 0.00005 -0.00027 -0.00022 0.04831 D26 -3.11225 0.00001 -0.00002 -0.00001 -0.00003 -3.11228 D27 -3.11126 0.00000 0.00001 -0.00006 -0.00005 -3.11131 D28 0.01114 0.00000 -0.00005 0.00020 0.00015 0.01129 D29 0.02189 -0.00001 0.00012 -0.00043 -0.00031 0.02158 D30 3.10660 0.00000 0.00007 0.00043 0.00050 3.10710 D31 -3.10029 -0.00001 0.00019 -0.00070 -0.00051 -3.10080 D32 -0.01558 0.00000 0.00013 0.00017 0.00030 -0.01528 D33 -1.62476 0.00002 0.00068 0.00192 0.00260 -1.62215 D34 1.61732 -0.00001 -0.00019 0.00056 0.00036 1.61769 D35 1.05498 0.00004 -0.00288 -0.00033 -0.00322 1.05176 D36 -2.05347 0.00002 -0.00298 -0.00147 -0.00446 -2.05792 D37 1.79063 0.00003 -0.00075 0.00157 0.00083 1.79146 D38 -0.09399 -0.00007 0.00057 0.00685 0.00740 -0.08659 D39 -1.69377 -0.00005 0.00429 0.00212 0.00640 -1.68736 D40 -0.50376 0.00015 0.00581 0.00950 0.01531 -0.48845 D41 -1.78843 -0.00004 0.00303 -0.00577 -0.00275 -1.79117 D42 -2.52515 0.00002 0.00060 -0.00862 -0.00802 -2.53317 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.023716 0.001800 NO RMS Displacement 0.005447 0.001200 NO Predicted change in Energy=-3.426577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853860 -0.581948 -0.709841 2 6 0 1.061831 0.875755 -0.956025 3 6 0 2.349784 1.441445 -0.562579 4 6 0 3.256866 0.728111 0.143061 5 6 0 2.980814 -0.643973 0.517709 6 6 0 1.838741 -1.256911 0.123918 7 6 0 -0.175676 -1.292650 -1.246756 8 6 0 0.100744 1.687018 -1.459450 9 1 0 2.537424 2.480888 -0.819184 10 1 0 4.194947 1.180879 0.451345 11 1 0 3.714730 -1.185670 1.108158 12 1 0 1.650873 -2.296211 0.380557 13 1 0 -0.858793 -0.871621 -1.975631 14 1 0 -0.904338 1.345504 -1.682765 15 16 0 -2.354606 -0.451025 0.625970 16 8 0 -3.166711 0.204503 -0.409176 17 8 0 -2.795068 -1.761765 1.118980 18 1 0 0.303774 2.740192 -1.631669 19 1 0 -0.290241 -2.350079 -1.026944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492902 0.000000 3 C 2.520634 1.460695 0.000000 4 C 2.866728 2.459262 1.352616 0.000000 5 C 2.456554 2.857265 2.431911 1.448855 0.000000 6 C 1.456268 2.513589 2.830825 2.439622 1.354657 7 C 1.361367 2.513549 3.784353 4.218698 3.673901 8 C 2.505456 1.354723 2.433694 3.667240 4.199701 9 H 3.496757 2.184618 1.086966 2.125027 3.427628 10 H 3.952059 3.448218 2.121453 1.086294 2.192854 11 H 3.442989 3.943120 3.399437 2.191714 1.086599 12 H 2.182406 3.492104 3.917660 3.432512 2.125428 13 H 2.149259 2.789573 4.200233 4.897616 4.583792 14 H 2.784406 2.148170 3.442867 4.585895 4.888201 15 S 3.477900 3.991879 5.208203 5.754318 5.340005 16 O 4.107785 4.316270 5.655553 6.468498 6.274638 17 O 4.248674 5.112516 6.289491 6.616479 5.913696 18 H 3.491272 2.123033 2.648745 3.989848 4.820679 19 H 2.129743 3.498447 4.643385 4.840055 3.999568 6 7 8 9 10 6 C 0.000000 7 C 2.436781 0.000000 8 C 3.767547 3.000012 0.000000 9 H 3.917747 4.667261 2.641512 0.000000 10 H 3.406132 5.301343 4.546407 2.460010 0.000000 11 H 2.119703 4.548882 5.282599 4.306314 2.502511 12 H 1.086878 2.644157 4.653455 5.004601 4.309000 13 H 3.439948 1.084054 2.780969 4.910293 5.970197 14 H 4.190602 2.771445 1.084754 3.725668 5.530302 15 S 4.299496 2.993855 3.866387 5.883583 6.752055 16 O 5.241609 3.448086 3.738608 6.155258 7.475815 17 O 4.766257 3.560616 5.189232 7.084635 7.613488 18 H 4.627639 4.079442 1.086304 2.390934 4.680986 19 H 2.655572 1.086092 4.078980 5.601526 5.896601 11 12 13 14 15 11 H 0.000000 12 H 2.454020 0.000000 13 H 5.524988 3.725521 0.000000 14 H 5.960863 4.903926 2.236848 0.000000 15 S 6.132622 4.416877 3.030295 3.265127 0.000000 16 O 7.182556 5.485104 2.989700 2.835885 1.469952 17 O 6.535249 4.538424 3.757410 4.591269 1.468027 18 H 5.878236 5.588299 3.809864 1.845888 4.727345 19 H 4.685542 2.398309 1.846373 3.803228 3.255785 16 17 18 19 16 O 0.000000 17 O 2.517853 0.000000 18 H 4.468610 6.118538 0.000000 19 H 3.896358 3.350412 5.160368 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 -0.815768 -0.305603 0.697090 2 6 0 -1.338888 1.001147 0.199588 3 6 0 -2.666682 0.999732 -0.409172 4 6 0 -3.332295 -0.149203 -0.667009 5 6 0 -2.746861 -1.429366 -0.324035 6 6 0 -1.551594 -1.501015 0.309448 7 6 0 0.274829 -0.417227 1.504219 8 6 0 -0.619497 2.148603 0.232697 9 1 0 -3.086435 1.961394 -0.692912 10 1 0 -4.305385 -0.126076 -1.149290 11 1 0 -3.290554 -2.338237 -0.567034 12 1 0 -1.131645 -2.462522 0.593086 13 1 0 0.779095 0.444033 1.927445 14 1 0 0.405148 2.194377 0.585823 15 16 0 2.420852 -0.104666 -0.559772 16 8 0 2.971444 1.131395 0.014475 17 8 0 3.166266 -1.352093 -0.351475 18 1 0 -1.048249 3.078014 -0.131202 19 1 0 0.623240 -1.393141 1.829487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7906552 0.5211059 0.4509150 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 641.1912179359 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000429 -0.000034 0.000487 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199353360 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 -0.000075261 -0.000056438 -0.000068865 2 6 -0.000049201 0.000111066 -0.000041507 3 6 0.000055423 -0.000033069 0.000056091 4 6 -0.000026705 0.000038448 -0.000029012 5 6 -0.000038922 -0.000033619 -0.000012853 6 6 0.000062462 0.000021985 0.000047134 7 6 0.000079578 0.000098189 0.000065133 8 6 0.000028823 -0.000083177 -0.000040514 9 1 -0.000000071 0.000022940 -0.000003409 10 1 0.000010255 -0.000006409 0.000003243 11 1 0.000002942 0.000001972 0.000011964 12 1 0.000003699 -0.000030220 0.000006887 13 1 -0.000123810 0.000029020 -0.000067866 14 1 0.000022338 0.000004800 0.000052747 15 16 0.000148285 0.000028203 0.000318918 16 8 0.000016015 0.000288553 -0.000487934 17 8 -0.000080918 -0.000387108 0.000236546 18 1 -0.000033052 -0.000027272 -0.000010386 19 1 -0.000001879 0.000012135 -0.000036317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487934 RMS 0.000116016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588405 RMS 0.000101908 Search for a local minimum. Step number 22 out of a maximum of 102 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 17 18 19 20 21 22 DE= -5.26D-06 DEPred=-3.43D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 2.8528D+00 1.1557D-01 Trust test= 1.53D+00 RLast= 3.85D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00110 0.00241 0.00562 0.01011 0.01366 Eigenvalues --- 0.01535 0.01680 0.01756 0.01830 0.01971 Eigenvalues --- 0.02033 0.02054 0.02149 0.02216 0.02318 Eigenvalues --- 0.02461 0.03225 0.03784 0.05534 0.07973 Eigenvalues --- 0.12425 0.15959 0.15973 0.15990 0.16003 Eigenvalues --- 0.16015 0.16313 0.19688 0.22004 0.22563 Eigenvalues --- 0.23189 0.24614 0.31744 0.33969 0.34297 Eigenvalues --- 0.34701 0.34788 0.34896 0.34914 0.34972 Eigenvalues --- 0.35121 0.35903 0.36020 0.36156 0.39224 Eigenvalues --- 0.53102 0.54233 0.54783 0.55073 0.73287 Eigenvalues --- 1.18693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.79578933D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60093 -1.93889 0.25520 0.08276 Iteration 1 RMS(Cart)= 0.00789506 RMS(Int)= 0.00005198 Iteration 2 RMS(Cart)= 0.00007818 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82118 0.00001 -0.00002 0.00014 0.00012 2.82129 R2 2.75195 0.00006 0.00025 0.00000 0.00025 2.75220 R3 2.57261 -0.00005 -0.00017 -0.00001 -0.00018 2.57243 R4 2.76031 0.00004 0.00057 -0.00011 0.00046 2.76077 R5 2.56005 -0.00009 -0.00038 0.00012 -0.00026 2.55980 R6 2.55607 -0.00003 -0.00019 0.00001 -0.00017 2.55590 R7 2.05407 0.00002 0.00006 -0.00002 0.00004 2.05411 R8 2.73794 0.00003 0.00027 -0.00004 0.00023 2.73817 R9 2.05280 0.00001 0.00000 0.00000 0.00000 2.05279 R10 2.55993 -0.00003 -0.00015 -0.00006 -0.00020 2.55973 R11 2.05338 0.00001 -0.00001 0.00000 -0.00001 2.05337 R12 2.05390 0.00003 0.00007 0.00000 0.00006 2.05396 R13 2.04856 0.00003 0.00000 -0.00001 -0.00002 2.04855 R14 2.05242 -0.00002 -0.00015 0.00013 -0.00003 2.05239 R15 2.04989 -0.00006 -0.00003 0.00001 -0.00001 2.04988 R16 2.05282 -0.00003 0.00002 0.00003 0.00005 2.05287 R17 5.64971 -0.00005 -0.03268 -0.00846 -0.04115 5.60857 R18 5.35905 -0.00001 -0.01510 -0.00650 -0.02159 5.33746 R19 2.77781 0.00059 0.00056 -0.00018 0.00038 2.77818 R20 2.77417 0.00045 0.00058 -0.00020 0.00037 2.77454 A1 2.04065 -0.00001 -0.00014 0.00011 -0.00002 2.04063 A2 2.15323 -0.00003 0.00005 0.00006 0.00009 2.15332 A3 2.08897 0.00004 0.00009 -0.00014 -0.00005 2.08892 A4 2.04492 0.00000 -0.00029 0.00004 -0.00025 2.04467 A5 2.14978 -0.00007 0.00137 -0.00037 0.00101 2.15079 A6 2.08715 0.00007 -0.00101 0.00028 -0.00073 2.08642 A7 2.12655 -0.00001 0.00066 -0.00016 0.00050 2.12705 A8 2.04763 0.00000 -0.00036 0.00002 -0.00035 2.04728 A9 2.10797 0.00001 -0.00027 0.00016 -0.00011 2.10785 A10 2.10198 0.00001 -0.00028 0.00013 -0.00015 2.10183 A11 2.10291 0.00001 -0.00009 0.00006 -0.00003 2.10288 A12 2.07815 -0.00001 0.00037 -0.00019 0.00018 2.07834 A13 2.11059 0.00001 -0.00029 0.00011 -0.00018 2.11040 A14 2.07594 -0.00001 0.00032 -0.00010 0.00022 2.07616 A15 2.09651 0.00000 -0.00002 -0.00001 -0.00003 2.09648 A16 2.12574 -0.00001 0.00069 -0.00023 0.00046 2.12620 A17 2.05047 0.00001 -0.00060 0.00021 -0.00039 2.05008 A18 2.10569 0.00000 -0.00003 0.00000 -0.00003 2.10566 A19 2.14001 0.00003 -0.00035 0.00045 0.00008 2.14009 A20 2.10392 0.00001 0.00029 -0.00030 0.00000 2.10391 A21 2.03503 -0.00003 0.00030 -0.00018 0.00013 2.03516 A22 2.14754 0.00002 0.00210 -0.00051 0.00161 2.14914 A23 2.10238 0.00002 -0.00079 0.00019 -0.00061 2.10177 A24 2.03283 -0.00004 -0.00125 0.00029 -0.00098 2.03185 A25 1.84831 -0.00002 0.00724 -0.00090 0.00634 1.85465 A26 2.45497 0.00005 -0.00468 0.00098 -0.00371 2.45126 A27 2.05885 0.00026 0.00040 -0.00002 0.00037 2.05922 A28 0.78650 -0.00006 0.00375 0.00110 0.00488 0.79139 A29 1.35100 0.00038 0.00882 0.00325 0.01210 1.36310 A30 1.62576 0.00031 0.00176 0.00412 0.00584 1.63160 D1 0.19818 0.00000 -0.00226 0.00003 -0.00222 0.19597 D2 -2.88759 -0.00001 -0.00379 0.00098 -0.00281 -2.89040 D3 -2.91548 0.00000 -0.00219 -0.00093 -0.00312 -2.91860 D4 0.28193 0.00000 -0.00373 0.00002 -0.00371 0.27823 D5 -0.14512 0.00000 0.00187 -0.00044 0.00143 -0.14369 D6 3.05085 0.00000 0.00055 0.00000 0.00055 3.05140 D7 2.96962 0.00000 0.00181 0.00049 0.00230 2.97192 D8 -0.11760 0.00000 0.00049 0.00093 0.00142 -0.11618 D9 0.11526 -0.00003 -0.00330 0.00032 -0.00298 0.11227 D10 -3.12835 -0.00004 -0.00042 -0.00005 -0.00047 -3.12882 D11 -2.99766 -0.00002 -0.00324 -0.00068 -0.00391 -3.00157 D12 0.04191 -0.00003 -0.00035 -0.00104 -0.00139 0.04051 D13 -0.13982 0.00000 0.00131 0.00046 0.00177 -0.13805 D14 3.05036 0.00000 0.00068 0.00017 0.00085 3.05121 D15 2.94805 0.00000 0.00287 -0.00047 0.00239 2.95044 D16 -0.14495 0.00000 0.00224 -0.00076 0.00148 -0.14348 D17 0.04532 0.00005 -0.00195 0.00094 -0.00100 0.04432 D18 -3.12940 0.00003 0.00000 -0.00038 -0.00037 -3.12977 D19 -3.03916 0.00004 -0.00355 0.00192 -0.00162 -3.04078 D20 0.06930 0.00002 -0.00160 0.00060 -0.00099 0.06831 D21 0.01583 0.00000 0.00000 -0.00050 -0.00050 0.01533 D22 -3.10748 0.00000 -0.00033 -0.00042 -0.00074 -3.10822 D23 3.10718 0.00000 0.00065 -0.00021 0.00044 3.10762 D24 -0.01613 0.00000 0.00033 -0.00013 0.00020 -0.01593 D25 0.04831 0.00000 -0.00039 0.00006 -0.00034 0.04797 D26 -3.11228 0.00000 -0.00003 0.00010 0.00007 -3.11220 D27 -3.11131 0.00000 -0.00008 -0.00002 -0.00010 -3.11141 D28 0.01129 0.00000 0.00029 0.00002 0.00031 0.01160 D29 0.02158 0.00000 -0.00060 0.00043 -0.00018 0.02140 D30 3.10710 0.00000 0.00074 -0.00002 0.00072 3.10782 D31 -3.10080 -0.00001 -0.00098 0.00038 -0.00060 -3.10140 D32 -0.01528 0.00000 0.00036 -0.00006 0.00030 -0.01498 D33 -1.62215 -0.00003 0.00353 -0.00020 0.00333 -1.61882 D34 1.61769 -0.00003 0.00075 0.00016 0.00091 1.61860 D35 1.05176 0.00002 -0.00258 -0.00233 -0.00491 1.04685 D36 -2.05792 0.00004 -0.00447 -0.00106 -0.00552 -2.06344 D37 1.79146 -0.00001 0.00199 -0.00066 0.00136 1.79282 D38 -0.08659 -0.00009 0.01129 -0.00266 0.00860 -0.07799 D39 -1.68736 -0.00010 0.00639 0.00063 0.00700 -1.68036 D40 -0.48845 0.00009 0.01924 0.00144 0.02069 -0.46775 D41 -1.79117 -0.00008 -0.00706 0.00140 -0.00565 -1.79682 D42 -2.53317 -0.00001 -0.01329 0.00077 -0.01253 -2.54569 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.038412 0.001800 NO RMS Displacement 0.007882 0.001200 NO Predicted change in Energy=-3.983057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853958 -0.584006 -0.712297 2 6 0 1.059621 0.874602 -0.955410 3 6 0 2.346086 1.441772 -0.558336 4 6 0 3.254192 0.728499 0.145869 5 6 0 2.980797 -0.645429 0.516162 6 6 0 1.840238 -1.259282 0.119785 7 6 0 -0.175113 -1.294969 -1.249518 8 6 0 0.099102 1.685819 -1.459628 9 1 0 2.531816 2.482299 -0.812012 10 1 0 4.191064 1.182476 0.456040 11 1 0 3.715220 -1.187476 1.105649 12 1 0 1.653961 -2.299596 0.373603 13 1 0 -0.861391 -0.872570 -1.974606 14 1 0 -0.905178 1.345102 -1.687688 15 16 0 -2.350013 -0.442895 0.627286 16 8 0 -3.154843 0.196681 -0.423683 17 8 0 -2.794935 -1.745033 1.139306 18 1 0 0.301984 2.739580 -1.628566 19 1 0 -0.287611 -2.353136 -1.032275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492963 0.000000 3 C 2.520699 1.460938 0.000000 4 C 2.867096 2.459736 1.352524 0.000000 5 C 2.456894 2.857784 2.431832 1.448978 0.000000 6 C 1.456402 2.513736 2.830445 2.439512 1.354550 7 C 1.361272 2.513585 3.784696 4.219201 3.674139 8 C 2.506076 1.354587 2.433274 3.667244 4.200313 9 H 3.496767 2.184630 1.086989 2.124895 3.427581 10 H 3.952435 3.448609 2.121352 1.086292 2.193079 11 H 3.443243 3.943645 3.399459 2.191959 1.086595 12 H 2.182300 3.492141 3.917318 3.432486 2.125344 13 H 2.149213 2.789563 4.201179 4.898761 4.584531 14 H 2.787006 2.148962 3.443181 4.587209 4.890804 15 S 3.475604 3.983257 5.197212 5.745524 5.335813 16 O 4.094296 4.301630 5.641685 6.456234 6.264067 17 O 4.253333 5.109592 6.282341 6.610387 5.912404 18 H 3.491482 2.122568 2.647272 3.988558 4.820184 19 H 2.129645 3.498462 4.643523 4.840337 3.999551 6 7 8 9 10 6 C 0.000000 7 C 2.436781 0.000000 8 C 3.768252 3.000740 0.000000 9 H 3.917391 4.667615 2.640433 0.000000 10 H 3.406117 5.301902 4.546129 2.459796 0.000000 11 H 2.119585 4.548962 5.283255 4.306405 2.503017 12 H 1.086911 2.643730 4.654230 5.004281 4.309120 13 H 3.440177 1.084044 2.780846 4.911276 5.971478 14 H 4.193695 2.773980 1.084747 3.724641 5.531156 15 S 4.299099 2.996433 3.858083 5.870315 6.742169 16 O 5.231254 3.433047 3.725437 6.141087 7.463783 17 O 4.770766 3.573864 5.186585 7.074762 7.605349 18 H 4.627510 4.080304 1.086330 2.388536 4.679219 19 H 2.655466 1.086079 4.079870 5.601707 5.896962 11 12 13 14 15 11 H 0.000000 12 H 2.453873 0.000000 13 H 5.525623 3.725249 0.000000 14 H 5.963620 4.907335 2.236585 0.000000 15 S 6.129460 4.420803 3.028277 3.262451 0.000000 16 O 7.173041 5.476464 2.967926 2.824460 1.470151 17 O 6.534074 4.548243 3.767789 4.594781 1.468225 18 H 5.877745 5.588364 3.810619 1.845346 4.717002 19 H 4.685311 2.397720 1.846425 3.806300 3.264454 16 17 18 19 16 O 0.000000 17 O 2.518476 0.000000 18 H 4.457324 6.112592 0.000000 19 H 3.884967 3.372273 5.161292 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 -0.815102 -0.304241 0.701549 2 6 0 -1.334154 1.001428 0.196818 3 6 0 -2.659887 0.999427 -0.416996 4 6 0 -3.327531 -0.149076 -0.670992 5 6 0 -2.746290 -1.428902 -0.319224 6 6 0 -1.553206 -1.499801 0.318215 7 6 0 0.274250 -0.414837 1.510339 8 6 0 -0.614324 2.148499 0.228082 9 1 0 -3.076527 1.960637 -0.706877 10 1 0 -4.299046 -0.125973 -1.156435 11 1 0 -3.291162 -2.337878 -0.559156 12 1 0 -1.136062 -2.460775 0.607863 13 1 0 0.782167 0.447170 1.927611 14 1 0 0.408620 2.197057 0.585720 15 16 0 2.416769 -0.104091 -0.561293 16 8 0 2.962514 1.125497 0.031682 17 8 0 3.165405 -1.352497 -0.369694 18 1 0 -1.041502 3.076254 -0.141922 19 1 0 0.619314 -1.390030 1.841242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7876276 0.5221401 0.4521365 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 641.3844503649 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000018 0.000240 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199359352 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000038694 -0.000022427 -0.000021288 2 6 0.000165232 0.000075759 0.000079083 3 6 -0.000034214 -0.000004851 -0.000023379 4 6 -0.000029241 -0.000050169 -0.000000448 5 6 -0.000009811 0.000045853 -0.000022028 6 6 -0.000009213 -0.000055119 -0.000001117 7 6 0.000010258 0.000143508 0.000100907 8 6 -0.000085167 0.000097881 -0.000146849 9 1 0.000001214 0.000012351 0.000003590 10 1 0.000009733 -0.000014262 0.000014815 11 1 0.000012470 0.000013058 0.000010779 12 1 0.000021299 -0.000016469 0.000003087 13 1 -0.000072586 -0.000020410 -0.000087186 14 1 0.000059063 -0.000112817 0.000088483 15 16 0.000044198 -0.000091855 0.000139246 16 8 0.000010097 0.000166095 -0.000224355 17 8 -0.000040662 -0.000127703 0.000126652 18 1 -0.000013896 -0.000025646 -0.000002354 19 1 -0.000000080 -0.000012778 -0.000037635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224355 RMS 0.000073196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287518 RMS 0.000060095 Search for a local minimum. Step number 23 out of a maximum of 102 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 17 18 19 20 21 22 23 DE= -5.99D-06 DEPred=-3.98D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 2.8528D+00 1.7297D-01 Trust test= 1.50D+00 RLast= 5.77D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00110 0.00227 0.00569 0.01038 0.01365 Eigenvalues --- 0.01539 0.01681 0.01774 0.01857 0.01985 Eigenvalues --- 0.02030 0.02054 0.02150 0.02217 0.02319 Eigenvalues --- 0.02467 0.03327 0.03665 0.04980 0.07667 Eigenvalues --- 0.12046 0.15951 0.15977 0.15992 0.16006 Eigenvalues --- 0.16035 0.16198 0.19361 0.22004 0.22786 Eigenvalues --- 0.23330 0.24841 0.31642 0.33987 0.34392 Eigenvalues --- 0.34694 0.34788 0.34880 0.34914 0.35008 Eigenvalues --- 0.35093 0.35913 0.36034 0.36339 0.39109 Eigenvalues --- 0.53140 0.54534 0.54856 0.55335 0.66772 Eigenvalues --- 1.18699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.77329504D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95154 -1.85419 0.85250 0.01416 0.03600 Iteration 1 RMS(Cart)= 0.00246218 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82129 0.00003 0.00011 0.00005 0.00017 2.82146 R2 2.75220 0.00002 0.00012 -0.00001 0.00011 2.75231 R3 2.57243 -0.00001 -0.00009 0.00006 -0.00003 2.57240 R4 2.76077 -0.00005 0.00007 -0.00014 -0.00006 2.76071 R5 2.55980 0.00006 -0.00011 0.00008 -0.00004 2.55976 R6 2.55590 0.00001 -0.00006 0.00002 -0.00004 2.55586 R7 2.05411 0.00001 0.00003 -0.00001 0.00002 2.05413 R8 2.73817 -0.00003 0.00008 -0.00009 -0.00001 2.73817 R9 2.05279 0.00001 0.00001 0.00001 0.00002 2.05281 R10 2.55973 0.00000 -0.00010 0.00009 -0.00001 2.55971 R11 2.05337 0.00001 0.00001 0.00001 0.00002 2.05339 R12 2.05396 0.00001 0.00005 -0.00003 0.00002 2.05399 R13 2.04855 0.00001 0.00010 0.00004 0.00014 2.04869 R14 2.05239 0.00001 0.00005 0.00001 0.00006 2.05245 R15 2.04988 -0.00001 -0.00009 -0.00002 -0.00011 2.04977 R16 2.05287 -0.00003 -0.00001 -0.00004 -0.00004 2.05282 R17 5.60857 -0.00004 -0.01340 -0.00319 -0.01660 5.59197 R18 5.33746 0.00002 -0.00690 -0.00440 -0.01130 5.32615 R19 2.77818 0.00029 0.00038 -0.00012 0.00026 2.77845 R20 2.77454 0.00017 0.00032 -0.00014 0.00018 2.77472 A1 2.04063 0.00001 0.00005 -0.00009 -0.00005 2.04058 A2 2.15332 -0.00001 -0.00009 0.00005 -0.00003 2.15330 A3 2.08892 0.00000 0.00007 0.00000 0.00006 2.08898 A4 2.04467 0.00002 0.00003 0.00011 0.00014 2.04481 A5 2.15079 -0.00010 -0.00031 -0.00025 -0.00056 2.15024 A6 2.08642 0.00008 0.00026 0.00019 0.00045 2.08687 A7 2.12705 -0.00004 -0.00003 -0.00009 -0.00012 2.12693 A8 2.04728 0.00002 -0.00005 0.00007 0.00002 2.04730 A9 2.10785 0.00002 0.00010 -0.00001 0.00008 2.10793 A10 2.10183 0.00003 0.00006 0.00000 0.00006 2.10188 A11 2.10288 0.00001 0.00005 0.00004 0.00009 2.10297 A12 2.07834 -0.00004 -0.00010 -0.00004 -0.00014 2.07819 A13 2.11040 0.00002 0.00005 0.00005 0.00011 2.11051 A14 2.07616 -0.00003 -0.00004 -0.00012 -0.00015 2.07600 A15 2.09648 0.00001 -0.00002 0.00006 0.00005 2.09652 A16 2.12620 -0.00005 -0.00005 -0.00002 -0.00007 2.12612 A17 2.05008 0.00005 0.00007 0.00005 0.00012 2.05020 A18 2.10566 0.00000 -0.00001 -0.00002 -0.00003 2.10563 A19 2.14009 0.00004 0.00042 0.00004 0.00047 2.14057 A20 2.10391 0.00000 -0.00016 -0.00008 -0.00024 2.10367 A21 2.03516 -0.00005 -0.00026 -0.00007 -0.00034 2.03482 A22 2.14914 -0.00001 -0.00019 -0.00048 -0.00067 2.14848 A23 2.10177 0.00002 0.00024 0.00009 0.00033 2.10209 A24 2.03185 -0.00001 -0.00007 0.00040 0.00033 2.03218 A25 1.85465 -0.00003 -0.00035 0.00010 -0.00026 1.85439 A26 2.45126 0.00010 -0.00157 0.00212 0.00056 2.45182 A27 2.05922 0.00014 0.00035 -0.00006 0.00029 2.05951 A28 0.79139 -0.00005 0.00111 0.00054 0.00162 0.79301 A29 1.36310 0.00022 0.00598 0.00083 0.00678 1.36988 A30 1.63160 0.00020 0.00440 0.00291 0.00734 1.63894 D1 0.19597 0.00000 -0.00069 0.00027 -0.00043 0.19554 D2 -2.89040 -0.00002 -0.00034 -0.00089 -0.00123 -2.89163 D3 -2.91860 0.00002 -0.00164 0.00179 0.00015 -2.91845 D4 0.27823 0.00000 -0.00129 0.00064 -0.00066 0.27757 D5 -0.14369 0.00001 0.00029 0.00050 0.00078 -0.14290 D6 3.05140 0.00001 0.00023 0.00014 0.00036 3.05176 D7 2.97192 -0.00001 0.00120 -0.00097 0.00023 2.97215 D8 -0.11618 -0.00001 0.00114 -0.00133 -0.00019 -0.11637 D9 0.11227 0.00000 -0.00042 0.00013 -0.00029 0.11199 D10 -3.12882 -0.00005 -0.00039 -0.00128 -0.00168 -3.13050 D11 -3.00157 0.00002 -0.00139 0.00170 0.00031 -3.00127 D12 0.04051 -0.00003 -0.00137 0.00028 -0.00108 0.03943 D13 -0.13805 0.00000 0.00077 -0.00096 -0.00018 -0.13823 D14 3.05121 0.00000 0.00037 -0.00013 0.00024 3.05146 D15 2.95044 0.00000 0.00042 0.00014 0.00056 2.95100 D16 -0.14348 0.00001 0.00001 0.00097 0.00098 -0.14249 D17 0.04432 0.00006 0.00048 0.00054 0.00102 0.04534 D18 -3.12977 0.00003 -0.00020 0.00091 0.00071 -3.12907 D19 -3.04078 0.00004 0.00084 -0.00064 0.00021 -3.04058 D20 0.06831 0.00001 0.00016 -0.00027 -0.00011 0.06820 D21 0.01533 0.00001 -0.00040 0.00088 0.00049 0.01582 D22 -3.10822 0.00001 -0.00044 0.00090 0.00045 -3.10777 D23 3.10762 0.00000 0.00001 0.00003 0.00005 3.10767 D24 -0.01593 0.00000 -0.00003 0.00005 0.00001 -0.01592 D25 0.04797 0.00000 -0.00006 -0.00010 -0.00016 0.04781 D26 -3.11220 0.00000 0.00014 -0.00018 -0.00004 -3.11224 D27 -3.11141 0.00000 -0.00001 -0.00011 -0.00012 -3.11153 D28 0.01160 0.00000 0.00019 -0.00020 0.00000 0.01160 D29 0.02140 -0.00001 0.00010 -0.00059 -0.00049 0.02091 D30 3.10782 -0.00001 0.00017 -0.00022 -0.00005 3.10777 D31 -3.10140 -0.00001 -0.00010 -0.00051 -0.00061 -3.10201 D32 -0.01498 -0.00001 -0.00003 -0.00013 -0.00017 -0.01514 D33 -1.61882 -0.00008 0.00053 -0.00028 0.00025 -1.61857 D34 1.61860 -0.00003 0.00050 0.00109 0.00159 1.62019 D35 1.04685 0.00001 -0.00168 -0.00087 -0.00255 1.04430 D36 -2.06344 0.00004 -0.00103 -0.00122 -0.00225 -2.06570 D37 1.79282 -0.00003 0.00055 -0.00087 -0.00033 1.79249 D38 -0.07799 -0.00010 0.00099 -0.00405 -0.00304 -0.08103 D39 -1.68036 -0.00010 0.00032 0.00014 0.00046 -1.67990 D40 -0.46775 -0.00001 0.00478 -0.00155 0.00324 -0.46451 D41 -1.79682 -0.00009 -0.00247 0.00207 -0.00039 -1.79721 D42 -2.54569 -0.00003 -0.00384 0.00232 -0.00154 -2.54723 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.014471 0.001800 NO RMS Displacement 0.002462 0.001200 NO Predicted change in Energy=-9.730106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853729 -0.583317 -0.712042 2 6 0 1.059892 0.875302 -0.955203 3 6 0 2.346561 1.442169 -0.558483 4 6 0 3.254475 0.728665 0.145701 5 6 0 2.980923 -0.645289 0.515768 6 6 0 1.840316 -1.259048 0.119411 7 6 0 -0.175628 -1.293895 -1.249188 8 6 0 0.099394 1.686101 -1.460080 9 1 0 2.532404 2.482716 -0.812043 10 1 0 4.191417 1.182378 0.456076 11 1 0 3.715362 -1.187367 1.105228 12 1 0 1.654070 -2.299413 0.373094 13 1 0 -0.862255 -0.871579 -1.974106 14 1 0 -0.904728 1.344614 -1.687410 15 16 0 -2.351118 -0.445754 0.630449 16 8 0 -3.147800 0.194796 -0.426313 17 8 0 -2.802593 -1.746005 1.141799 18 1 0 0.301933 2.739754 -1.629953 19 1 0 -0.287398 -2.352390 -1.033025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493051 0.000000 3 C 2.520857 1.460904 0.000000 4 C 2.867159 2.459611 1.352505 0.000000 5 C 2.456891 2.857677 2.431853 1.448975 0.000000 6 C 1.456461 2.513824 2.830618 2.439578 1.354543 7 C 1.361258 2.513633 3.784779 4.219250 3.674177 8 C 2.505762 1.354567 2.433545 3.667391 4.200306 9 H 3.496929 2.184620 1.087000 2.124936 3.427633 10 H 3.952510 3.448544 2.121395 1.086300 2.192994 11 H 3.443296 3.943539 3.399413 2.191869 1.086605 12 H 2.182441 3.492311 3.917501 3.432530 2.125329 13 H 2.149535 2.790055 4.201656 4.899166 4.584834 14 H 2.785755 2.148514 3.443091 4.586792 4.889989 15 S 3.477392 3.986787 5.200577 5.747775 5.337006 16 O 4.086482 4.295054 5.635726 6.449910 6.257357 17 O 4.261133 5.117368 6.290405 6.618480 5.920520 18 H 3.491396 2.122727 2.648071 3.989352 4.820749 19 H 2.129511 3.498463 4.643447 4.840161 3.999360 6 7 8 9 10 6 C 0.000000 7 C 2.436864 0.000000 8 C 3.768223 3.000081 0.000000 9 H 3.917575 4.667689 2.640849 0.000000 10 H 3.406109 5.301974 4.546432 2.459945 0.000000 11 H 2.119616 4.549113 5.283261 4.306371 2.502742 12 H 1.086923 2.643986 4.654231 5.004476 4.309046 13 H 3.440470 1.084118 2.780417 4.911761 5.971944 14 H 4.192723 2.772247 1.084690 3.724973 5.530963 15 S 4.300084 2.997522 3.862659 5.874140 6.744330 16 O 5.224249 3.424489 3.719803 6.135804 7.457750 17 O 4.779017 3.580805 5.193328 7.082498 7.613266 18 H 4.627884 4.079628 1.086307 2.389570 4.680280 19 H 2.655310 1.086108 4.079386 5.601639 5.896761 11 12 13 14 15 11 H 0.000000 12 H 2.453893 0.000000 13 H 5.525993 3.725580 0.000000 14 H 5.962800 4.906328 2.235064 0.000000 15 S 6.130056 4.420838 3.030140 3.266487 0.000000 16 O 7.166518 5.469742 2.959144 2.818478 1.470290 17 O 6.541953 4.556205 3.773380 4.599809 1.468319 18 H 5.878349 5.588709 3.809921 1.845467 4.721818 19 H 4.685242 2.397764 1.846319 3.804885 3.265171 16 17 18 19 16 O 0.000000 17 O 2.518899 0.000000 18 H 4.452664 6.119046 0.000000 19 H 3.877905 3.379906 5.160771 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 -0.815102 -0.303204 0.701388 2 6 0 -1.335989 1.001253 0.195158 3 6 0 -2.661808 0.996994 -0.418379 4 6 0 -3.327941 -0.152657 -0.671046 5 6 0 -2.745230 -1.431335 -0.317551 6 6 0 -1.552129 -1.500145 0.320070 7 6 0 0.274465 -0.411356 1.510197 8 6 0 -0.617411 2.149096 0.226012 9 1 0 -3.079549 1.957362 -0.709509 10 1 0 -4.299405 -0.131491 -1.156697 11 1 0 -3.289096 -2.341185 -0.556496 12 1 0 -1.134020 -2.460325 0.611000 13 1 0 0.781764 0.451596 1.926460 14 1 0 0.405508 2.198124 0.583485 15 16 0 2.418604 -0.105180 -0.562015 16 8 0 2.954195 1.127428 0.034284 17 8 0 3.174493 -1.349148 -0.369312 18 1 0 -1.045282 3.076409 -0.144230 19 1 0 0.619781 -1.385725 1.843351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7877111 0.5218182 0.4519165 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 641.3193916687 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000551 0.000082 -0.000491 Ang= 0.09 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) = -858.199362259 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000025323 0.000000026 -0.000030797 2 6 0.000136983 0.000014783 0.000019791 3 6 -0.000077551 0.000015740 0.000000338 4 6 -0.000003369 -0.000052887 0.000012450 5 6 0.000000326 0.000037806 -0.000005726 6 6 -0.000042272 -0.000025012 0.000017229 7 6 0.000012082 0.000056541 0.000042289 8 6 -0.000063250 0.000092426 -0.000107726 9 1 0.000003756 0.000003842 0.000001258 10 1 0.000007375 -0.000009851 0.000000887 11 1 0.000010140 0.000002404 -0.000004657 12 1 0.000015568 -0.000009909 -0.000000847 13 1 -0.000024779 -0.000011069 -0.000005866 14 1 0.000023290 -0.000074442 0.000055136 15 16 -0.000000863 -0.000075717 0.000011682 16 8 0.000013566 0.000080682 -0.000056522 17 8 -0.000020542 -0.000028158 0.000053415 18 1 -0.000006064 -0.000010705 0.000010797 19 1 -0.000009718 -0.000006503 -0.000013130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136983 RMS 0.000040737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097784 RMS 0.000027502 Search for a local minimum. Step number 24 out of a maximum of 102 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 17 18 19 20 21 22 23 24 DE= -2.91D-06 DEPred=-9.73D-07 R= 2.99D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 2.8528D+00 7.0744D-02 Trust test= 2.99D+00 RLast= 2.36D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.00201 0.00567 0.01212 0.01375 Eigenvalues --- 0.01537 0.01678 0.01747 0.01827 0.01962 Eigenvalues --- 0.02006 0.02053 0.02089 0.02181 0.02238 Eigenvalues --- 0.02320 0.02494 0.03710 0.05002 0.07177 Eigenvalues --- 0.09832 0.15894 0.15982 0.15984 0.15996 Eigenvalues --- 0.16019 0.16067 0.18546 0.22005 0.22539 Eigenvalues --- 0.23041 0.24562 0.31494 0.33934 0.34361 Eigenvalues --- 0.34696 0.34788 0.34860 0.34914 0.34941 Eigenvalues --- 0.35164 0.35904 0.36018 0.36304 0.39111 Eigenvalues --- 0.53148 0.54522 0.54908 0.55264 0.69602 Eigenvalues --- 1.18556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.75886863D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49652 -0.12669 -1.20484 0.93082 -0.09580 Iteration 1 RMS(Cart)= 0.00406954 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82146 0.00002 0.00012 0.00001 0.00013 2.82159 R2 2.75231 0.00000 0.00002 -0.00003 -0.00001 2.75231 R3 2.57240 0.00000 0.00001 0.00003 0.00004 2.57244 R4 2.76071 -0.00005 -0.00017 -0.00007 -0.00025 2.76046 R5 2.55976 0.00007 0.00005 0.00001 0.00006 2.55982 R6 2.55586 0.00003 0.00002 0.00004 0.00006 2.55592 R7 2.05413 0.00000 0.00001 0.00000 0.00001 2.05414 R8 2.73817 -0.00003 -0.00005 -0.00003 -0.00008 2.73809 R9 2.05281 0.00000 0.00001 0.00000 0.00001 2.05282 R10 2.55971 0.00000 0.00000 0.00003 0.00003 2.55975 R11 2.05339 0.00000 0.00002 0.00000 0.00002 2.05340 R12 2.05399 0.00001 0.00001 0.00000 0.00001 2.05400 R13 2.04869 0.00000 0.00011 0.00000 0.00011 2.04880 R14 2.05245 0.00000 0.00009 -0.00003 0.00006 2.05251 R15 2.04977 0.00000 -0.00008 -0.00001 -0.00010 2.04967 R16 2.05282 -0.00001 -0.00003 -0.00002 -0.00005 2.05277 R17 5.59197 -0.00001 -0.00364 -0.00234 -0.00598 5.58599 R18 5.32615 0.00001 -0.00430 -0.00308 -0.00738 5.31877 R19 2.77845 0.00008 0.00014 -0.00004 0.00010 2.77854 R20 2.77472 0.00005 0.00006 -0.00004 0.00002 2.77474 A1 2.04058 0.00002 0.00003 -0.00002 0.00000 2.04058 A2 2.15330 0.00000 -0.00008 0.00004 -0.00003 2.15326 A3 2.08898 -0.00002 0.00005 -0.00001 0.00003 2.08901 A4 2.04481 0.00000 0.00017 -0.00001 0.00016 2.04497 A5 2.15024 -0.00004 -0.00083 0.00004 -0.00079 2.14945 A6 2.08687 0.00004 0.00065 -0.00004 0.00061 2.08748 A7 2.12693 -0.00002 -0.00028 0.00005 -0.00022 2.12671 A8 2.04730 0.00001 0.00010 0.00002 0.00012 2.04742 A9 2.10793 0.00001 0.00016 -0.00006 0.00010 2.10803 A10 2.10188 0.00002 0.00013 -0.00002 0.00011 2.10199 A11 2.10297 0.00000 0.00009 -0.00002 0.00007 2.10305 A12 2.07819 -0.00002 -0.00022 0.00004 -0.00018 2.07801 A13 2.11051 0.00001 0.00017 -0.00004 0.00013 2.11064 A14 2.07600 -0.00001 -0.00019 0.00002 -0.00017 2.07584 A15 2.09652 0.00000 0.00002 0.00002 0.00004 2.09656 A16 2.12612 -0.00003 -0.00027 0.00004 -0.00023 2.12590 A17 2.05020 0.00003 0.00027 -0.00003 0.00024 2.05044 A18 2.10563 0.00000 -0.00001 -0.00002 -0.00003 2.10560 A19 2.14057 0.00001 0.00047 -0.00016 0.00032 2.14089 A20 2.10367 0.00001 -0.00025 0.00011 -0.00015 2.10353 A21 2.03482 -0.00002 -0.00035 0.00008 -0.00028 2.03454 A22 2.14848 -0.00001 -0.00106 -0.00010 -0.00116 2.14732 A23 2.10209 0.00001 0.00051 -0.00005 0.00045 2.10255 A24 2.03218 0.00000 0.00052 0.00014 0.00067 2.03285 A25 1.85439 0.00001 -0.00260 0.00138 -0.00122 1.85317 A26 2.45182 0.00007 0.00140 0.00169 0.00310 2.45492 A27 2.05951 0.00005 0.00018 -0.00006 0.00012 2.05964 A28 0.79301 -0.00002 0.00018 0.00043 0.00058 0.79359 A29 1.36988 0.00007 0.00298 -0.00034 0.00261 1.37250 A30 1.63894 0.00010 0.00492 0.00165 0.00661 1.64555 D1 0.19554 0.00000 0.00037 -0.00001 0.00036 0.19589 D2 -2.89163 0.00000 0.00060 0.00019 0.00079 -2.89084 D3 -2.91845 0.00000 0.00030 0.00004 0.00034 -2.91811 D4 0.27757 0.00000 0.00054 0.00024 0.00078 0.27835 D5 -0.14290 0.00000 -0.00018 -0.00021 -0.00039 -0.14329 D6 3.05176 0.00001 0.00002 0.00010 0.00012 3.05188 D7 2.97215 0.00000 -0.00012 -0.00026 -0.00038 2.97177 D8 -0.11637 0.00001 0.00008 0.00005 0.00013 -0.11624 D9 0.11199 0.00000 0.00074 -0.00022 0.00052 0.11251 D10 -3.13050 -0.00002 -0.00086 0.00017 -0.00069 -3.13118 D11 -3.00127 0.00000 0.00068 -0.00017 0.00051 -3.00076 D12 0.03943 -0.00002 -0.00092 0.00023 -0.00070 0.03873 D13 -0.13823 0.00001 -0.00031 0.00021 -0.00011 -0.13834 D14 3.05146 0.00000 -0.00002 0.00000 -0.00002 3.05143 D15 2.95100 0.00000 -0.00059 0.00001 -0.00057 2.95043 D16 -0.14249 0.00000 -0.00029 -0.00019 -0.00049 -0.14298 D17 0.04534 0.00003 0.00135 0.00013 0.00147 0.04681 D18 -3.12907 0.00000 0.00028 -0.00029 -0.00001 -3.12908 D19 -3.04058 0.00003 0.00160 0.00033 0.00193 -3.03865 D20 0.06820 0.00001 0.00053 -0.00008 0.00045 0.06865 D21 0.01582 -0.00001 0.00011 -0.00019 -0.00008 0.01574 D22 -3.10777 -0.00001 0.00019 -0.00020 -0.00002 -3.10779 D23 3.10767 0.00000 -0.00020 0.00003 -0.00017 3.10750 D24 -0.01592 0.00000 -0.00012 0.00001 -0.00010 -0.01602 D25 0.04781 0.00000 0.00006 -0.00004 0.00002 0.04784 D26 -3.11224 0.00000 0.00007 -0.00017 -0.00010 -3.11235 D27 -3.11153 0.00000 -0.00001 -0.00002 -0.00004 -3.11157 D28 0.01160 0.00000 0.00000 -0.00016 -0.00016 0.01144 D29 0.02091 0.00000 -0.00001 0.00024 0.00023 0.02114 D30 3.10777 0.00000 -0.00021 -0.00008 -0.00029 3.10748 D31 -3.10201 0.00001 -0.00002 0.00038 0.00036 -3.10165 D32 -0.01514 0.00000 -0.00022 0.00006 -0.00016 -0.01530 D33 -1.61857 -0.00004 -0.00083 0.00005 -0.00078 -1.61935 D34 1.62019 -0.00003 0.00071 -0.00033 0.00038 1.62057 D35 1.04430 0.00000 -0.00142 -0.00018 -0.00160 1.04270 D36 -2.06570 0.00002 -0.00040 0.00023 -0.00018 -2.06587 D37 1.79249 0.00000 -0.00063 -0.00059 -0.00124 1.79125 D38 -0.08103 -0.00008 -0.00478 -0.00321 -0.00796 -0.08899 D39 -1.67990 -0.00003 -0.00142 0.00055 -0.00086 -1.68076 D40 -0.46451 -0.00004 -0.00233 -0.00154 -0.00387 -0.46839 D41 -1.79721 -0.00006 0.00157 0.00093 0.00251 -1.79470 D42 -2.54723 -0.00003 0.00233 0.00119 0.00351 -2.54371 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.019336 0.001800 NO RMS Displacement 0.004068 0.001200 NO Predicted change in Energy=-8.164571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853849 -0.581909 -0.710864 2 6 0 1.061253 0.876345 -0.955586 3 6 0 2.348563 1.442513 -0.560432 4 6 0 3.256201 0.728775 0.143932 5 6 0 2.981564 -0.644452 0.515725 6 6 0 1.840120 -1.257691 0.120916 7 6 0 -0.176383 -1.292067 -1.246937 8 6 0 0.100329 1.686872 -1.460171 9 1 0 2.535199 2.482638 -0.815157 10 1 0 4.193840 1.181762 0.453276 11 1 0 3.716037 -1.186481 1.105201 12 1 0 1.653299 -2.297674 0.375760 13 1 0 -0.862809 -0.870255 -1.972428 14 1 0 -0.904218 1.344601 -1.684172 15 16 0 -2.354886 -0.452549 0.632659 16 8 0 -3.144106 0.196433 -0.424630 17 8 0 -2.812825 -1.754311 1.134358 18 1 0 0.302499 2.740303 -1.631673 19 1 0 -0.288572 -2.350413 -1.030095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493121 0.000000 3 C 2.520930 1.460774 0.000000 4 C 2.867031 2.459372 1.352537 0.000000 5 C 2.456747 2.857477 2.431919 1.448934 0.000000 6 C 1.456458 2.513881 2.830875 2.439644 1.354560 7 C 1.361277 2.513690 3.784782 4.219117 3.674100 8 C 2.505317 1.354598 2.433885 3.667509 4.200089 9 H 3.497036 2.184585 1.087004 2.125025 3.427708 10 H 3.952379 3.448372 2.121472 1.086305 2.192846 11 H 3.443214 3.943345 3.399402 2.191733 1.086613 12 H 2.182596 3.492477 3.917761 3.432555 2.125329 13 H 2.149791 2.790447 4.201850 4.899196 4.584877 14 H 2.783804 2.147831 3.442814 4.585880 4.888270 15 S 3.481058 3.994808 5.209334 5.754883 5.341179 16 O 4.083060 4.292929 5.633877 6.447525 6.254213 17 O 4.268942 5.128031 6.303327 6.631722 5.932068 18 H 3.491270 2.123003 2.649188 3.990410 4.821336 19 H 2.129470 3.498507 4.643421 4.839954 3.999207 6 7 8 9 10 6 C 0.000000 7 C 2.436900 0.000000 8 C 3.767911 2.999352 0.000000 9 H 3.917835 4.667709 2.641567 0.000000 10 H 3.406082 5.301830 4.546784 2.460141 0.000000 11 H 2.119659 4.549136 5.283052 4.306343 2.502375 12 H 1.086928 2.644262 4.653919 5.004740 4.308926 13 H 3.440642 1.084179 2.780097 4.911988 5.971978 14 H 4.190663 2.770007 1.084639 3.725575 5.530407 15 S 4.302117 2.997257 3.871065 5.884253 6.751960 16 O 5.220594 3.420409 3.717541 6.134635 7.455672 17 O 4.787859 3.582605 5.201902 7.096034 7.627434 18 H 4.628154 4.078892 1.086280 2.391242 4.681730 19 H 2.655220 1.086142 4.078711 5.601631 5.896497 11 12 13 14 15 11 H 0.000000 12 H 2.453921 0.000000 13 H 5.526087 3.725897 0.000000 14 H 5.961018 4.904118 2.233918 0.000000 15 S 6.133356 4.419958 3.031048 3.271374 0.000000 16 O 7.163407 5.465920 2.955979 2.814574 1.470342 17 O 6.553573 4.562562 3.773093 4.603275 1.468330 18 H 5.878976 5.588888 3.809224 1.845781 4.731089 19 H 4.685203 2.397930 1.846242 3.802626 3.261333 16 17 18 19 16 O 0.000000 17 O 2.519046 0.000000 18 H 4.450541 6.128436 0.000000 19 H 3.873898 3.378172 5.160103 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 -0.815719 -0.303167 0.699251 2 6 0 -1.340037 1.000815 0.195137 3 6 0 -2.666729 0.994776 -0.416183 4 6 0 -3.330915 -0.156014 -0.668961 5 6 0 -2.745079 -1.433893 -0.317919 6 6 0 -1.550762 -1.501223 0.317617 7 6 0 0.275195 -0.409889 1.506464 8 6 0 -0.622652 2.149443 0.225915 9 1 0 -3.086816 1.954626 -0.705653 10 1 0 -4.303235 -0.136431 -1.152974 11 1 0 -3.287726 -2.344457 -0.556951 12 1 0 -1.130511 -2.460967 0.606912 13 1 0 0.781218 0.453502 1.923524 14 1 0 0.401254 2.197721 0.580497 15 16 0 2.422766 -0.106530 -0.562222 16 8 0 2.947719 1.132383 0.030588 17 8 0 3.186160 -1.344578 -0.361075 18 1 0 -1.051809 3.076905 -0.142380 19 1 0 0.622535 -1.383943 1.838544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7896681 0.5209457 0.4510759 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 641.1662798916 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000315 0.000080 -0.000642 Ang= 0.08 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) = -858.199363446 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000007791 0.000020837 0.000007765 2 6 0.000021607 -0.000027196 0.000010194 3 6 -0.000031211 0.000003230 -0.000017375 4 6 0.000011996 -0.000019584 0.000010828 5 6 0.000011456 0.000013403 0.000003507 6 6 -0.000016396 0.000001600 -0.000013532 7 6 0.000014615 -0.000020831 -0.000007237 8 6 -0.000014843 0.000024734 -0.000009268 9 1 0.000005040 0.000001385 0.000002014 10 1 -0.000000444 0.000002813 -0.000000169 11 1 0.000000681 -0.000002163 -0.000001407 12 1 0.000001347 -0.000003599 -0.000000400 13 1 0.000015660 -0.000000176 0.000044711 14 1 -0.000012934 -0.000004103 -0.000019735 15 16 0.000009130 -0.000010842 -0.000039926 16 8 0.000002148 0.000053271 -0.000000142 17 8 -0.000015668 -0.000037295 0.000029687 18 1 -0.000003733 -0.000001390 0.000006521 19 1 -0.000006241 0.000005904 -0.000006038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053271 RMS 0.000016960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049381 RMS 0.000013538 Search for a local minimum. Step number 25 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 DE= -1.19D-06 DEPred=-8.16D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 2.8528D+00 4.9183D-02 Trust test= 1.45D+00 RLast= 1.64D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00111 0.00179 0.00537 0.01034 0.01308 Eigenvalues --- 0.01531 0.01610 0.01687 0.01788 0.01882 Eigenvalues --- 0.02041 0.02052 0.02102 0.02174 0.02240 Eigenvalues --- 0.02320 0.02527 0.03817 0.05258 0.06686 Eigenvalues --- 0.10737 0.15863 0.15977 0.15985 0.15995 Eigenvalues --- 0.16027 0.16087 0.18837 0.22005 0.22401 Eigenvalues --- 0.23079 0.24506 0.31556 0.33916 0.34315 Eigenvalues --- 0.34699 0.34788 0.34828 0.34914 0.34915 Eigenvalues --- 0.35144 0.35899 0.36015 0.36209 0.39118 Eigenvalues --- 0.53120 0.54329 0.54767 0.55098 0.71384 Eigenvalues --- 1.18692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.71573269D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81605 -0.92892 -0.34412 1.10811 -0.65111 Iteration 1 RMS(Cart)= 0.00374282 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82159 -0.00001 0.00002 -0.00004 -0.00002 2.82157 R2 2.75231 -0.00001 -0.00005 -0.00002 -0.00007 2.75224 R3 2.57244 0.00000 0.00006 -0.00002 0.00003 2.57247 R4 2.76046 -0.00001 -0.00015 0.00003 -0.00012 2.76034 R5 2.55982 0.00003 0.00005 0.00002 0.00007 2.55989 R6 2.55592 0.00002 0.00006 0.00000 0.00006 2.55598 R7 2.05414 0.00000 0.00000 0.00001 0.00000 2.05414 R8 2.73809 -0.00001 -0.00006 0.00001 -0.00005 2.73803 R9 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R10 2.55975 0.00001 0.00006 -0.00001 0.00005 2.55980 R11 2.05340 0.00000 0.00001 0.00000 0.00000 2.05340 R12 2.05400 0.00000 -0.00001 0.00002 0.00001 2.05400 R13 2.04880 -0.00001 0.00002 -0.00003 -0.00001 2.04879 R14 2.05251 -0.00001 0.00000 0.00000 0.00000 2.05251 R15 2.04967 0.00000 -0.00003 0.00001 -0.00002 2.04965 R16 2.05277 0.00000 -0.00003 0.00001 -0.00002 2.05275 R17 5.58599 0.00001 -0.00140 0.00002 -0.00138 5.58461 R18 5.31877 -0.00001 -0.00420 -0.00167 -0.00587 5.31291 R19 2.77854 0.00001 -0.00005 0.00009 0.00003 2.77858 R20 2.77474 0.00005 -0.00007 0.00010 0.00003 2.77477 A1 2.04058 0.00001 -0.00004 0.00005 0.00001 2.04059 A2 2.15326 0.00000 0.00002 -0.00005 -0.00004 2.15322 A3 2.08901 0.00000 0.00001 0.00001 0.00002 2.08904 A4 2.04497 0.00000 0.00005 -0.00002 0.00003 2.04500 A5 2.14945 0.00001 -0.00024 0.00005 -0.00019 2.14926 A6 2.08748 -0.00001 0.00018 -0.00003 0.00015 2.08763 A7 2.12671 0.00000 -0.00007 0.00001 -0.00006 2.12665 A8 2.04742 0.00000 0.00007 0.00000 0.00008 2.04750 A9 2.10803 -0.00001 -0.00001 -0.00001 -0.00002 2.10801 A10 2.10199 0.00000 0.00001 0.00000 0.00001 2.10200 A11 2.10305 0.00000 0.00002 -0.00002 0.00000 2.10304 A12 2.07801 0.00000 -0.00003 0.00002 -0.00001 2.07800 A13 2.11064 0.00000 0.00003 0.00000 0.00002 2.11066 A14 2.07584 0.00000 -0.00005 0.00003 -0.00002 2.07582 A15 2.09656 0.00000 0.00003 -0.00003 0.00000 2.09656 A16 2.12590 0.00000 -0.00006 -0.00001 -0.00007 2.12583 A17 2.05044 0.00000 0.00007 0.00001 0.00007 2.05051 A18 2.10560 0.00000 -0.00002 0.00000 -0.00002 2.10558 A19 2.14089 -0.00002 -0.00007 -0.00009 -0.00017 2.14072 A20 2.10353 0.00002 0.00004 0.00008 0.00012 2.10364 A21 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A22 2.14732 0.00001 -0.00049 0.00014 -0.00036 2.14696 A23 2.10255 0.00000 0.00011 0.00001 0.00011 2.10266 A24 2.03285 0.00000 0.00037 -0.00014 0.00023 2.03307 A25 1.85317 0.00004 0.00016 0.00040 0.00056 1.85373 A26 2.45492 0.00001 0.00289 -0.00006 0.00282 2.45775 A27 2.05964 0.00002 -0.00005 0.00006 0.00001 2.05965 A28 0.79359 0.00000 0.00040 0.00008 0.00050 0.79409 A29 1.37250 -0.00003 -0.00032 -0.00043 -0.00073 1.37177 A30 1.64555 0.00003 0.00278 0.00063 0.00338 1.64893 D1 0.19589 0.00000 0.00050 -0.00012 0.00038 0.19628 D2 -2.89084 -0.00001 0.00060 -0.00012 0.00047 -2.89037 D3 -2.91811 0.00000 0.00093 -0.00010 0.00083 -2.91727 D4 0.27835 0.00000 0.00102 -0.00010 0.00092 0.27927 D5 -0.14329 0.00000 -0.00039 0.00013 -0.00027 -0.14356 D6 3.05188 0.00000 -0.00005 0.00002 -0.00002 3.05185 D7 2.97177 0.00000 -0.00080 0.00010 -0.00070 2.97108 D8 -0.11624 0.00000 -0.00045 0.00000 -0.00046 -0.11670 D9 0.11251 0.00000 0.00023 0.00003 0.00026 0.11277 D10 -3.13118 0.00000 -0.00023 -0.00015 -0.00038 -3.13156 D11 -3.00076 0.00000 0.00066 0.00006 0.00072 -3.00004 D12 0.03873 0.00000 0.00021 -0.00012 0.00008 0.03881 D13 -0.13834 0.00000 -0.00036 0.00006 -0.00030 -0.13864 D14 3.05143 0.00000 -0.00020 0.00008 -0.00012 3.05132 D15 2.95043 0.00001 -0.00046 0.00007 -0.00040 2.95004 D16 -0.14298 0.00000 -0.00030 0.00009 -0.00021 -0.14319 D17 0.04681 -0.00001 0.00063 -0.00012 0.00052 0.04733 D18 -3.12908 -0.00001 0.00001 -0.00006 -0.00005 -3.12913 D19 -3.03865 -0.00001 0.00073 -0.00012 0.00061 -3.03803 D20 0.06865 -0.00001 0.00011 -0.00007 0.00004 0.06869 D21 0.01574 0.00000 0.00008 0.00000 0.00009 0.01582 D22 -3.10779 0.00000 0.00013 0.00002 0.00015 -3.10764 D23 3.10750 0.00000 -0.00008 -0.00002 -0.00010 3.10740 D24 -0.01602 0.00000 -0.00003 0.00000 -0.00004 -0.01606 D25 0.04784 0.00000 0.00004 0.00000 0.00004 0.04788 D26 -3.11235 0.00000 -0.00013 0.00006 -0.00007 -3.11242 D27 -3.11157 0.00000 0.00000 -0.00002 -0.00002 -3.11159 D28 0.01144 0.00000 -0.00017 0.00004 -0.00013 0.01130 D29 0.02114 0.00000 0.00013 -0.00007 0.00006 0.02119 D30 3.10748 0.00000 -0.00023 0.00004 -0.00019 3.10729 D31 -3.10165 0.00000 0.00030 -0.00013 0.00017 -3.10148 D32 -0.01530 0.00000 -0.00005 -0.00002 -0.00007 -0.01538 D33 -1.61935 -0.00001 -0.00049 0.00035 -0.00014 -1.61948 D34 1.62057 -0.00001 -0.00005 0.00052 0.00047 1.62104 D35 1.04270 0.00000 -0.00087 0.00061 -0.00027 1.04243 D36 -2.06587 0.00000 -0.00027 0.00055 0.00028 -2.06559 D37 1.79125 0.00002 -0.00105 0.00001 -0.00104 1.79021 D38 -0.08899 -0.00005 -0.00526 -0.00136 -0.00665 -0.09564 D39 -1.68076 0.00003 0.00022 -0.00018 0.00003 -1.68072 D40 -0.46839 -0.00004 -0.00301 -0.00146 -0.00446 -0.47285 D41 -1.79470 -0.00002 0.00288 -0.00049 0.00237 -1.79233 D42 -2.54371 -0.00001 0.00354 -0.00020 0.00336 -2.54036 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017517 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-1.466050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854100 -0.581207 -0.708994 2 6 0 1.061956 0.876736 -0.955123 3 6 0 2.350023 1.442537 -0.562154 4 6 0 3.258072 0.728925 0.141866 5 6 0 2.983068 -0.643753 0.515305 6 6 0 1.840817 -1.256758 0.122380 7 6 0 -0.176723 -1.291395 -1.243934 8 6 0 0.100576 1.687233 -1.458988 9 1 0 2.536962 2.482331 -0.818011 10 1 0 4.196312 1.181673 0.449737 11 1 0 3.717952 -1.185643 1.104400 12 1 0 1.653800 -2.296441 0.378324 13 1 0 -0.863102 -0.869829 -1.969607 14 1 0 -0.904457 1.344918 -1.680685 15 16 0 -2.359027 -0.456987 0.632114 16 8 0 -3.143535 0.199739 -0.423923 17 8 0 -2.821437 -1.760519 1.125088 18 1 0 0.302759 2.740463 -1.631645 19 1 0 -0.289161 -2.349585 -1.026470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493112 0.000000 3 C 2.520891 1.460709 0.000000 4 C 2.866966 2.459301 1.352568 0.000000 5 C 2.456690 2.857397 2.431927 1.448906 0.000000 6 C 1.456422 2.513849 2.830913 2.439657 1.354585 7 C 1.361294 2.513669 3.784660 4.218999 3.674049 8 C 2.505217 1.354635 2.433968 3.667544 4.200011 9 H 3.497025 2.184577 1.087006 2.125041 3.427702 10 H 3.952314 3.448305 2.121498 1.086305 2.192816 11 H 3.443166 3.943267 3.399405 2.191695 1.086615 12 H 2.182614 3.492479 3.917803 3.432556 2.125346 13 H 2.149704 2.790253 4.201443 4.898817 4.584639 14 H 2.783283 2.147653 3.442714 4.585607 4.887743 15 S 3.483990 4.000158 5.216283 5.761817 5.346635 16 O 4.083164 4.292628 5.634078 6.448313 6.255309 17 O 4.273664 5.134504 6.312713 6.642627 5.942329 18 H 3.491239 2.123096 2.649474 3.990677 4.821448 19 H 2.129553 3.498537 4.643390 4.839948 3.999302 6 7 8 9 10 6 C 0.000000 7 C 2.436900 0.000000 8 C 3.767791 2.999227 0.000000 9 H 3.917875 4.667602 2.641782 0.000000 10 H 3.406092 5.301700 4.546854 2.460150 0.000000 11 H 2.119682 4.549104 5.282971 4.306325 2.502318 12 H 1.086932 2.644362 4.653802 5.004783 4.308914 13 H 3.440538 1.084175 2.779922 4.911577 5.971562 14 H 4.190023 2.769565 1.084629 3.725759 5.530207 15 S 4.305596 2.996371 3.875568 5.891788 6.759507 16 O 5.221456 3.420216 3.715946 6.134622 7.456596 17 O 4.795395 3.581460 5.206016 7.105621 7.639463 18 H 4.628175 4.078737 1.086270 2.391714 4.682064 19 H 2.655360 1.086140 4.078587 5.601593 5.896477 11 12 13 14 15 11 H 0.000000 12 H 2.453932 0.000000 13 H 5.525876 3.725962 0.000000 14 H 5.960461 4.903436 2.233895 0.000000 15 S 6.138702 4.421626 3.029386 3.272869 0.000000 16 O 7.164849 5.467078 2.955248 2.811469 1.470359 17 O 6.564641 4.568656 3.769024 4.603359 1.468347 18 H 5.879097 5.588889 3.808892 1.845893 4.736390 19 H 4.685331 2.398201 1.846238 3.802097 3.258400 16 17 18 19 16 O 0.000000 17 O 2.519086 0.000000 18 H 4.448687 6.133434 0.000000 19 H 3.874219 3.374703 5.159961 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 -0.816456 -0.304734 0.696430 2 6 0 -1.342145 1.000041 0.195832 3 6 0 -2.670051 0.994847 -0.412698 4 6 0 -3.334324 -0.155700 -0.666518 5 6 0 -2.747316 -1.434058 -0.319313 6 6 0 -1.551695 -1.502283 0.313726 7 6 0 0.275636 -0.412553 1.501930 8 6 0 -0.624727 2.148676 0.227246 9 1 0 -3.091066 1.955115 -0.699427 10 1 0 -4.307601 -0.135492 -1.148578 11 1 0 -3.290154 -2.344315 -0.559084 12 1 0 -1.130619 -2.462480 0.600324 13 1 0 0.781484 0.450338 1.920228 14 1 0 0.400069 2.195871 0.579362 15 16 0 2.426338 -0.107046 -0.561900 16 8 0 2.945023 1.136129 0.027538 17 8 0 3.194186 -1.341321 -0.354495 18 1 0 -1.054587 3.076851 -0.138395 19 1 0 0.623862 -1.387034 1.831818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7923135 0.5201189 0.4502658 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 641.0396352364 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 0.000046 -0.000267 Ang= -0.05 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) = -858.199363878 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000008486 0.000013946 0.000000495 2 6 -0.000026821 -0.000018156 -0.000009116 3 6 0.000000423 0.000003594 0.000002094 4 6 0.000004813 -0.000001395 0.000002946 5 6 0.000006161 0.000001387 0.000003205 6 6 -0.000003400 0.000007515 -0.000001435 7 6 0.000008233 -0.000023145 -0.000022245 8 6 0.000009700 -0.000022218 0.000029571 9 1 0.000001937 0.000000360 0.000000462 10 1 -0.000000040 0.000002745 -0.000001965 11 1 -0.000000801 -0.000002896 -0.000000162 12 1 -0.000001413 -0.000000726 -0.000000898 13 1 0.000011459 -0.000003889 0.000041656 14 1 -0.000021145 0.000020096 -0.000039134 15 16 0.000015342 0.000009976 -0.000019251 16 8 -0.000001411 0.000045123 -0.000001379 17 8 -0.000008923 -0.000039981 0.000015344 18 1 -0.000002540 0.000001606 0.000001723 19 1 -0.000000061 0.000006059 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045123 RMS 0.000015180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043507 RMS 0.000011452 Search for a local minimum. Step number 26 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 DE= -4.33D-07 DEPred=-1.47D-07 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.20D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00123 0.00455 0.01008 0.01293 Eigenvalues --- 0.01527 0.01677 0.01699 0.01779 0.01858 Eigenvalues --- 0.02034 0.02052 0.02086 0.02164 0.02238 Eigenvalues --- 0.02327 0.02528 0.03510 0.04810 0.06115 Eigenvalues --- 0.11602 0.15898 0.15981 0.15984 0.15991 Eigenvalues --- 0.16007 0.16071 0.18713 0.22005 0.22504 Eigenvalues --- 0.23079 0.24597 0.31542 0.33960 0.34345 Eigenvalues --- 0.34696 0.34788 0.34884 0.34914 0.34966 Eigenvalues --- 0.35090 0.35908 0.36022 0.36219 0.38930 Eigenvalues --- 0.53155 0.54537 0.54705 0.55137 0.66229 Eigenvalues --- 1.18452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.22697387D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25338 -1.30427 -0.11564 0.22023 -0.05370 Iteration 1 RMS(Cart)= 0.00505498 RMS(Int)= 0.00001909 Iteration 2 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82157 -0.00001 -0.00005 -0.00003 -0.00008 2.82149 R2 2.75224 0.00000 -0.00009 0.00001 -0.00008 2.75215 R3 2.57247 0.00000 0.00003 0.00003 0.00006 2.57253 R4 2.76034 0.00001 -0.00011 0.00005 -0.00006 2.76028 R5 2.55989 -0.00001 0.00008 -0.00005 0.00003 2.55992 R6 2.55598 0.00000 0.00007 -0.00001 0.00005 2.55604 R7 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R8 2.73803 0.00000 -0.00005 0.00000 -0.00005 2.73799 R9 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R10 2.55980 0.00000 0.00005 0.00001 0.00006 2.55986 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05341 R12 2.05400 0.00000 0.00001 -0.00001 0.00000 2.05401 R13 2.04879 -0.00001 -0.00004 0.00000 -0.00004 2.04876 R14 2.05251 -0.00001 -0.00002 0.00000 -0.00002 2.05249 R15 2.04965 0.00000 0.00000 -0.00001 -0.00001 2.04964 R16 2.05275 0.00000 -0.00001 0.00001 0.00000 2.05275 R17 5.58461 0.00001 -0.00087 0.00310 0.00222 5.58683 R18 5.31291 -0.00002 -0.00626 -0.00306 -0.00932 5.30359 R19 2.77858 0.00001 0.00001 0.00001 0.00003 2.77860 R20 2.77477 0.00004 0.00003 0.00003 0.00006 2.77483 A1 2.04059 0.00000 0.00002 -0.00003 -0.00002 2.04057 A2 2.15322 0.00000 -0.00004 -0.00002 -0.00007 2.15315 A3 2.08904 0.00000 0.00002 0.00005 0.00007 2.08911 A4 2.04500 0.00000 -0.00001 -0.00001 -0.00002 2.04498 A5 2.14926 0.00002 -0.00005 0.00001 -0.00004 2.14922 A6 2.08763 -0.00002 0.00005 0.00000 0.00005 2.08767 A7 2.12665 0.00001 -0.00002 -0.00003 -0.00005 2.12660 A8 2.04750 0.00000 0.00007 0.00000 0.00007 2.04757 A9 2.10801 0.00000 -0.00005 0.00002 -0.00003 2.10798 A10 2.10200 0.00000 -0.00001 -0.00001 -0.00002 2.10198 A11 2.10304 0.00000 -0.00002 0.00001 -0.00001 2.10303 A12 2.07800 0.00001 0.00003 0.00000 0.00003 2.07803 A13 2.11066 0.00000 -0.00001 0.00001 0.00000 2.11066 A14 2.07582 0.00000 0.00002 -0.00001 0.00001 2.07582 A15 2.09656 0.00000 -0.00001 0.00000 -0.00002 2.09654 A16 2.12583 0.00001 -0.00004 -0.00002 -0.00006 2.12577 A17 2.05051 0.00000 0.00004 0.00001 0.00005 2.05056 A18 2.10558 0.00000 -0.00002 0.00001 -0.00001 2.10557 A19 2.14072 -0.00002 -0.00030 -0.00002 -0.00033 2.14039 A20 2.10364 0.00001 0.00019 -0.00001 0.00018 2.10382 A21 2.03454 0.00001 0.00008 0.00002 0.00010 2.03465 A22 2.14696 0.00002 -0.00019 0.00007 -0.00012 2.14684 A23 2.10266 -0.00001 0.00003 -0.00002 0.00001 2.10267 A24 2.03307 -0.00001 0.00014 -0.00006 0.00009 2.03316 A25 1.85373 0.00003 0.00115 -0.00085 0.00030 1.85403 A26 2.45775 -0.00003 0.00309 0.00035 0.00344 2.46119 A27 2.05965 0.00001 -0.00002 -0.00001 -0.00003 2.05962 A28 0.79409 0.00001 0.00059 0.00020 0.00079 0.79488 A29 1.37177 -0.00004 -0.00152 -0.00034 -0.00186 1.36991 A30 1.64893 0.00001 0.00299 0.00135 0.00434 1.65327 D1 0.19628 0.00000 0.00042 0.00062 0.00103 0.19731 D2 -2.89037 0.00000 0.00061 0.00065 0.00126 -2.88911 D3 -2.91727 -0.00001 0.00083 0.00074 0.00158 -2.91570 D4 0.27927 -0.00001 0.00103 0.00077 0.00180 0.28107 D5 -0.14356 0.00000 -0.00037 -0.00041 -0.00078 -0.14433 D6 3.05185 0.00000 -0.00007 -0.00027 -0.00033 3.05152 D7 2.97108 0.00000 -0.00077 -0.00053 -0.00130 2.96978 D8 -0.11670 0.00000 -0.00047 -0.00039 -0.00086 -0.11756 D9 0.11277 -0.00001 0.00018 0.00003 0.00021 0.11298 D10 -3.13156 0.00000 -0.00019 -0.00012 -0.00030 -3.13187 D11 -3.00004 -0.00001 0.00062 0.00016 0.00077 -2.99927 D12 0.03881 0.00000 0.00025 0.00001 0.00026 0.03907 D13 -0.13864 0.00000 -0.00024 -0.00047 -0.00071 -0.13935 D14 3.05132 0.00000 -0.00014 -0.00031 -0.00045 3.05086 D15 2.95004 0.00000 -0.00043 -0.00050 -0.00093 2.94911 D16 -0.14319 0.00000 -0.00033 -0.00034 -0.00067 -0.14387 D17 0.04733 -0.00001 0.00035 0.00056 0.00091 0.04824 D18 -3.12913 0.00000 -0.00020 0.00023 0.00003 -3.12911 D19 -3.03803 -0.00001 0.00055 0.00059 0.00114 -3.03689 D20 0.06869 -0.00001 -0.00001 0.00026 0.00026 0.06895 D21 0.01582 0.00000 0.00000 0.00008 0.00008 0.01590 D22 -3.10764 0.00000 0.00007 0.00010 0.00017 -3.10747 D23 3.10740 0.00000 -0.00010 -0.00008 -0.00018 3.10722 D24 -0.01606 0.00000 -0.00003 -0.00007 -0.00010 -0.01616 D25 0.04788 0.00000 0.00006 0.00016 0.00022 0.04810 D26 -3.11242 0.00000 -0.00007 0.00011 0.00004 -3.11238 D27 -3.11159 0.00000 -0.00001 0.00015 0.00014 -3.11145 D28 0.01130 0.00000 -0.00014 0.00009 -0.00005 0.01126 D29 0.02119 0.00000 0.00013 0.00002 0.00015 0.02134 D30 3.10729 0.00000 -0.00018 -0.00013 -0.00031 3.10698 D31 -3.10148 0.00000 0.00027 0.00007 0.00033 -3.10114 D32 -0.01538 0.00000 -0.00004 -0.00008 -0.00012 -0.01550 D33 -1.61948 0.00002 0.00000 0.00094 0.00095 -1.61854 D34 1.62104 0.00001 0.00035 0.00108 0.00144 1.62248 D35 1.04243 0.00000 -0.00009 -0.00004 -0.00013 1.04229 D36 -2.06559 -0.00001 0.00044 0.00028 0.00072 -2.06487 D37 1.79021 0.00002 -0.00112 -0.00040 -0.00152 1.78869 D38 -0.09564 -0.00003 -0.00696 -0.00269 -0.00965 -0.10529 D39 -1.68072 0.00003 0.00039 -0.00041 -0.00003 -1.68075 D40 -0.47285 -0.00003 -0.00483 -0.00228 -0.00710 -0.47995 D41 -1.79233 0.00000 0.00261 0.00151 0.00410 -1.78823 D42 -2.54036 0.00001 0.00361 0.00192 0.00554 -2.53482 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.025903 0.001800 NO RMS Displacement 0.005059 0.001200 NO Predicted change in Energy=-2.373494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854444 -0.580597 -0.706655 2 6 0 1.062610 0.876954 -0.954580 3 6 0 2.351707 1.442401 -0.564609 4 6 0 3.260343 0.729158 0.139083 5 6 0 2.984877 -0.642723 0.515008 6 6 0 1.841640 -1.255546 0.124562 7 6 0 -0.176826 -1.291074 -1.240430 8 6 0 0.100586 1.687504 -1.457171 9 1 0 2.538978 2.481716 -0.822168 10 1 0 4.199362 1.181704 0.444865 11 1 0 3.720244 -1.184285 1.103806 12 1 0 1.654371 -2.294784 0.382127 13 1 0 -0.863017 -0.869873 -1.966463 14 1 0 -0.905296 1.345604 -1.675590 15 16 0 -2.363842 -0.462389 0.631437 16 8 0 -3.142568 0.205977 -0.421591 17 8 0 -2.832089 -1.768730 1.111381 18 1 0 0.302968 2.740457 -1.631279 19 1 0 -0.289537 -2.349035 -1.022052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493069 0.000000 3 C 2.520812 1.460677 0.000000 4 C 2.866894 2.459263 1.352597 0.000000 5 C 2.456638 2.857310 2.431917 1.448882 0.000000 6 C 1.456377 2.513760 2.830908 2.439668 1.354619 7 C 1.361327 2.513614 3.784455 4.218830 3.674002 8 C 2.505167 1.354651 2.433986 3.667495 4.199831 9 H 3.496964 2.184595 1.087006 2.125048 3.427679 10 H 3.952238 3.448265 2.121516 1.086304 2.192812 11 H 3.443112 3.943181 3.399409 2.191681 1.086617 12 H 2.182606 3.492405 3.917798 3.432557 2.125373 13 H 2.149527 2.789866 4.200744 4.898196 4.584276 14 H 2.783123 2.147590 3.442632 4.585367 4.887291 15 S 3.487381 4.006228 5.224476 5.770065 5.353024 16 O 4.083634 4.291598 5.633494 6.448670 6.256445 17 O 4.278719 5.141645 6.323926 6.656015 5.954885 18 H 3.491197 2.123116 2.649540 3.990685 4.821316 19 H 2.129681 3.498551 4.643319 4.839954 3.999481 6 7 8 9 10 6 C 0.000000 7 C 2.436939 0.000000 8 C 3.767584 2.999310 0.000000 9 H 3.917870 4.667384 2.641922 0.000000 10 H 3.406117 5.301497 4.546816 2.460138 0.000000 11 H 2.119705 4.549066 5.282774 4.306313 2.502331 12 H 1.086934 2.644506 4.653589 5.004779 4.308931 13 H 3.440392 1.084155 2.779944 4.910817 5.970859 14 H 4.189533 2.769856 1.084621 3.725869 5.529985 15 S 4.309536 2.995603 3.880429 5.900708 6.768566 16 O 5.222707 3.421591 3.712869 6.133467 7.456992 17 O 4.804260 3.579048 5.209952 7.117110 7.654450 18 H 4.628015 4.078751 1.086269 2.391933 4.682090 19 H 2.655627 1.086129 4.078624 5.601482 5.896455 11 12 13 14 15 11 H 0.000000 12 H 2.453947 0.000000 13 H 5.525548 3.726056 0.000000 14 H 5.959950 4.902910 2.234890 0.000000 15 S 6.144946 4.423332 3.027805 3.273922 0.000000 16 O 7.166439 5.469041 2.956423 2.806537 1.470373 17 O 6.578351 4.575683 3.762753 4.602044 1.468376 18 H 5.878951 5.588717 3.808721 1.845936 4.742361 19 H 4.685537 2.398633 1.846270 3.802188 3.255180 16 17 18 19 16 O 0.000000 17 O 2.519101 0.000000 18 H 4.445071 6.138692 0.000000 19 H 3.876652 3.369401 5.159957 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 -0.817316 -0.307264 0.692863 2 6 0 -1.344298 0.998896 0.197391 3 6 0 -2.673846 0.995441 -0.407478 4 6 0 -3.338477 -0.154464 -0.663412 5 6 0 -2.750152 -1.433779 -0.322113 6 6 0 -1.552904 -1.503763 0.307721 7 6 0 0.275969 -0.417179 1.496515 8 6 0 -0.626599 2.147345 0.229846 9 1 0 -3.095859 1.956522 -0.689987 10 1 0 -4.313016 -0.132909 -1.142856 11 1 0 -3.293329 -2.343402 -0.563527 12 1 0 -1.130908 -2.464782 0.590187 13 1 0 0.781579 0.444777 1.916970 14 1 0 0.399493 2.193142 0.578328 15 16 0 2.430500 -0.107752 -0.561612 16 8 0 2.941350 1.141376 0.022089 17 8 0 3.203902 -1.336983 -0.344886 18 1 0 -1.057382 3.076594 -0.131960 19 1 0 0.625139 -1.392452 1.823008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7956136 0.5191762 0.4493205 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 640.8963979654 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000605 0.000055 -0.000295 Ang= -0.08 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) = -858.199364229 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000012908 -0.000001385 -0.000005350 2 6 -0.000037630 -0.000002431 -0.000013862 3 6 0.000025537 -0.000000439 0.000011202 4 6 -0.000004097 0.000011679 -0.000005433 5 6 -0.000004312 -0.000010360 -0.000001263 6 6 0.000016389 0.000004069 0.000005382 7 6 0.000014164 0.000002684 -0.000016302 8 6 0.000010659 -0.000040192 0.000060108 9 1 -0.000002121 0.000000853 -0.000000419 10 1 0.000000065 0.000001236 -0.000000160 11 1 -0.000002440 -0.000001252 0.000002566 12 1 -0.000001964 -0.000000630 0.000000868 13 1 -0.000003733 -0.000007967 0.000022065 14 1 -0.000019608 0.000020846 -0.000062542 15 16 0.000013341 0.000010622 0.000016266 16 8 -0.000000208 0.000040092 -0.000012777 17 8 0.000005162 -0.000031761 -0.000000196 18 1 -0.000000973 0.000001877 -0.000001865 19 1 0.000004679 0.000002461 0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062542 RMS 0.000017647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062916 RMS 0.000012076 Search for a local minimum. Step number 27 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 DE= -3.50D-07 DEPred=-2.37D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.85D-02 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00123 0.00414 0.01132 0.01300 Eigenvalues --- 0.01529 0.01618 0.01686 0.01781 0.01871 Eigenvalues --- 0.02016 0.02052 0.02100 0.02162 0.02230 Eigenvalues --- 0.02325 0.02543 0.03134 0.04467 0.06401 Eigenvalues --- 0.11557 0.15898 0.15959 0.15982 0.15997 Eigenvalues --- 0.16017 0.16060 0.18585 0.22005 0.22478 Eigenvalues --- 0.23021 0.24557 0.31504 0.33955 0.34335 Eigenvalues --- 0.34694 0.34788 0.34874 0.34914 0.34967 Eigenvalues --- 0.35277 0.35912 0.36015 0.36291 0.38878 Eigenvalues --- 0.53158 0.54493 0.54903 0.55348 0.64800 Eigenvalues --- 1.18376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.40314271D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81168 -1.17899 0.27386 0.13897 -0.04552 Iteration 1 RMS(Cart)= 0.00283239 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82149 -0.00001 -0.00006 -0.00003 -0.00010 2.82139 R2 2.75215 0.00001 -0.00004 0.00001 -0.00003 2.75212 R3 2.57253 -0.00002 0.00003 -0.00001 0.00002 2.57256 R4 2.76028 0.00002 0.00002 0.00000 0.00002 2.76030 R5 2.55992 -0.00002 -0.00001 0.00001 0.00000 2.55992 R6 2.55604 -0.00001 0.00002 0.00000 0.00002 2.55606 R7 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R8 2.73799 0.00001 -0.00001 0.00000 -0.00001 2.73798 R9 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R10 2.55986 -0.00001 0.00003 -0.00001 0.00002 2.55988 R11 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R12 2.05401 0.00000 0.00000 0.00001 0.00001 2.05401 R13 2.04876 0.00000 -0.00003 0.00002 -0.00001 2.04875 R14 2.05249 0.00000 -0.00002 0.00001 -0.00001 2.05247 R15 2.04964 0.00000 0.00000 0.00001 0.00001 2.04964 R16 2.05275 0.00000 0.00001 0.00001 0.00002 2.05277 R17 5.58683 0.00000 0.00211 0.00020 0.00231 5.58914 R18 5.30359 -0.00001 -0.00523 -0.00255 -0.00779 5.29580 R19 2.77860 0.00003 0.00001 0.00003 0.00004 2.77864 R20 2.77483 0.00003 0.00004 0.00003 0.00007 2.77489 A1 2.04057 0.00000 -0.00002 0.00002 0.00000 2.04057 A2 2.15315 0.00000 -0.00004 -0.00003 -0.00006 2.15309 A3 2.08911 0.00001 0.00005 0.00001 0.00006 2.08916 A4 2.04498 0.00000 -0.00003 0.00001 -0.00002 2.04496 A5 2.14922 0.00001 0.00009 -0.00005 0.00004 2.14926 A6 2.08767 -0.00001 -0.00006 0.00003 -0.00002 2.08765 A7 2.12660 0.00000 0.00000 -0.00003 -0.00003 2.12657 A8 2.04757 0.00000 0.00002 0.00000 0.00002 2.04759 A9 2.10798 0.00000 -0.00002 0.00003 0.00001 2.10798 A10 2.10198 0.00000 -0.00003 0.00001 -0.00001 2.10197 A11 2.10303 0.00000 -0.00001 0.00001 -0.00001 2.10303 A12 2.07803 0.00000 0.00004 -0.00002 0.00002 2.07805 A13 2.11066 0.00000 -0.00001 0.00001 0.00000 2.11067 A14 2.07582 0.00000 0.00002 -0.00001 0.00002 2.07584 A15 2.09654 0.00000 -0.00001 0.00000 -0.00002 2.09652 A16 2.12577 0.00000 -0.00001 -0.00003 -0.00004 2.12573 A17 2.05056 0.00000 -0.00001 0.00003 0.00003 2.05058 A18 2.10557 0.00000 0.00000 0.00000 0.00000 2.10558 A19 2.14039 0.00000 -0.00021 0.00008 -0.00014 2.14026 A20 2.10382 -0.00001 0.00011 -0.00005 0.00006 2.10388 A21 2.03465 0.00000 0.00009 -0.00004 0.00005 2.03470 A22 2.14684 0.00002 0.00011 0.00002 0.00013 2.14697 A23 2.10267 -0.00001 -0.00006 0.00001 -0.00005 2.10262 A24 2.03316 -0.00001 -0.00006 -0.00003 -0.00008 2.03307 A25 1.85403 0.00000 0.00014 -0.00046 -0.00033 1.85370 A26 2.46119 -0.00006 0.00149 -0.00042 0.00107 2.46226 A27 2.05962 0.00002 -0.00003 0.00000 -0.00003 2.05960 A28 0.79488 0.00001 0.00048 0.00016 0.00064 0.79552 A29 1.36991 -0.00003 -0.00118 -0.00033 -0.00151 1.36840 A30 1.65327 -0.00001 0.00200 0.00075 0.00274 1.65601 D1 0.19731 0.00000 0.00064 0.00003 0.00067 0.19798 D2 -2.88911 0.00000 0.00072 0.00017 0.00088 -2.88823 D3 -2.91570 -0.00001 0.00095 -0.00003 0.00092 -2.91477 D4 0.28107 -0.00001 0.00102 0.00011 0.00113 0.28220 D5 -0.14433 0.00000 -0.00046 -0.00002 -0.00048 -0.14481 D6 3.05152 0.00000 -0.00026 -0.00004 -0.00029 3.05123 D7 2.96978 0.00001 -0.00075 0.00003 -0.00072 2.96906 D8 -0.11756 0.00000 -0.00055 0.00002 -0.00053 -0.11809 D9 0.11298 -0.00001 0.00002 0.00021 0.00022 0.11320 D10 -3.13187 0.00001 -0.00012 0.00009 -0.00003 -3.13190 D11 -2.99927 -0.00001 0.00033 0.00015 0.00048 -2.99880 D12 0.03907 0.00000 0.00019 0.00003 0.00022 0.03929 D13 -0.13935 0.00000 -0.00047 -0.00002 -0.00049 -0.13984 D14 3.05086 0.00000 -0.00031 0.00002 -0.00029 3.05057 D15 2.94911 0.00000 -0.00053 -0.00015 -0.00069 2.94842 D16 -0.14387 0.00000 -0.00038 -0.00012 -0.00049 -0.14436 D17 0.04824 -0.00001 0.00046 -0.00013 0.00033 0.04857 D18 -3.12911 0.00000 0.00007 -0.00006 0.00001 -3.12909 D19 -3.03689 -0.00001 0.00053 0.00001 0.00055 -3.03634 D20 0.06895 0.00000 0.00015 0.00008 0.00023 0.06917 D21 0.01590 0.00000 0.00006 0.00000 0.00007 0.01597 D22 -3.10747 0.00000 0.00010 0.00003 0.00013 -3.10734 D23 3.10722 0.00000 -0.00010 -0.00003 -0.00013 3.10709 D24 -0.01616 0.00000 -0.00006 -0.00001 -0.00007 -0.01622 D25 0.04810 0.00000 0.00016 0.00000 0.00016 0.04827 D26 -3.11238 0.00000 0.00007 0.00005 0.00012 -3.11226 D27 -3.11145 0.00000 0.00012 -0.00002 0.00010 -3.11135 D28 0.01126 0.00000 0.00003 0.00003 0.00005 0.01131 D29 0.02134 0.00000 0.00006 0.00000 0.00006 0.02140 D30 3.10698 0.00000 -0.00015 0.00002 -0.00014 3.10685 D31 -3.10114 0.00000 0.00015 -0.00004 0.00010 -3.10104 D32 -0.01550 0.00000 -0.00006 -0.00003 -0.00009 -0.01559 D33 -1.61854 0.00003 0.00090 0.00056 0.00147 -1.61707 D34 1.62248 0.00001 0.00103 0.00067 0.00171 1.62419 D35 1.04229 0.00000 0.00002 0.00071 0.00074 1.04303 D36 -2.06487 -0.00001 0.00039 0.00065 0.00104 -2.06383 D37 1.78869 0.00002 -0.00075 -0.00011 -0.00086 1.78783 D38 -0.10529 0.00000 -0.00479 -0.00152 -0.00631 -0.11160 D39 -1.68075 0.00002 0.00007 -0.00070 -0.00063 -1.68138 D40 -0.47995 -0.00001 -0.00362 -0.00193 -0.00554 -0.48550 D41 -1.78823 0.00002 0.00220 0.00053 0.00273 -1.78550 D42 -2.53482 0.00002 0.00287 0.00076 0.00364 -2.53118 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015877 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-1.045057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854543 -0.580477 -0.705484 2 6 0 1.062702 0.876864 -0.954338 3 6 0 2.352310 1.442252 -0.565942 4 6 0 3.261271 0.729322 0.137666 5 6 0 2.985645 -0.642140 0.514974 6 6 0 1.841982 -1.254987 0.125772 7 6 0 -0.176841 -1.291204 -1.238740 8 6 0 0.100266 1.687417 -1.456135 9 1 0 2.539651 2.481322 -0.824440 10 1 0 4.200643 1.181856 0.442380 11 1 0 3.721228 -1.183420 1.103762 12 1 0 1.654627 -2.293983 0.384265 13 1 0 -0.862879 -0.870322 -1.965095 14 1 0 -0.906085 1.345859 -1.672944 15 16 0 -2.365191 -0.465085 0.631081 16 8 0 -3.140825 0.210996 -0.419329 17 8 0 -2.837204 -1.773040 1.102979 18 1 0 0.302750 2.740240 -1.630965 19 1 0 -0.289639 -2.349031 -1.019785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493018 0.000000 3 C 2.520756 1.460686 0.000000 4 C 2.866848 2.459257 1.352607 0.000000 5 C 2.456607 2.857264 2.431910 1.448875 0.000000 6 C 1.456361 2.513703 2.830902 2.439674 1.354631 7 C 1.361340 2.513538 3.784316 4.218724 3.673978 8 C 2.505146 1.354651 2.433978 3.667438 4.199705 9 H 3.496906 2.184614 1.087006 2.125061 3.427674 10 H 3.952188 3.448262 2.121522 1.086304 2.192818 11 H 3.443080 3.943134 3.399412 2.191685 1.086617 12 H 2.182611 3.492349 3.917794 3.432563 2.125389 13 H 2.149457 2.789651 4.200365 4.897864 4.584097 14 H 2.783264 2.147667 3.442656 4.585333 4.887197 15 S 3.488037 4.008095 5.227390 5.772966 5.355023 16 O 4.083048 4.289435 5.631342 6.447150 6.255750 17 O 4.280390 5.144299 6.328859 6.662210 5.960727 18 H 3.491153 2.123092 2.649479 3.990575 4.821149 19 H 2.129723 3.498501 4.643243 4.839929 3.999557 6 7 8 9 10 6 C 0.000000 7 C 2.436975 0.000000 8 C 3.767459 2.999373 0.000000 9 H 3.917863 4.667218 2.641954 0.000000 10 H 3.406131 5.301372 4.546761 2.460149 0.000000 11 H 2.119706 4.549052 5.282627 4.306323 2.502357 12 H 1.086937 2.644614 4.653457 5.004775 4.308947 13 H 3.440343 1.084150 2.780057 4.910379 5.970479 14 H 4.189469 2.770277 1.084625 3.725900 5.529933 15 S 4.310404 2.994592 3.881780 5.904009 6.771867 16 O 5.222510 3.422462 3.709374 6.130767 7.455351 17 O 4.808128 3.576779 5.210812 7.122156 7.661533 18 H 4.627872 4.078773 1.086278 2.391913 4.681975 19 H 2.655756 1.086123 4.078645 5.601371 5.896416 11 12 13 14 15 11 H 0.000000 12 H 2.453949 0.000000 13 H 5.525391 3.726142 0.000000 14 H 5.959814 4.902837 2.235772 0.000000 15 S 6.146863 4.423203 3.026762 3.273689 0.000000 16 O 7.166030 5.469648 2.957648 2.802415 1.470394 17 O 6.584884 4.578699 3.758449 4.600272 1.468411 18 H 5.878761 5.588571 3.808739 1.845899 4.744351 19 H 4.685634 2.398866 1.846292 3.802478 3.253080 16 17 18 19 16 O 0.000000 17 O 2.519129 0.000000 18 H 4.441097 6.140314 0.000000 19 H 3.878602 3.365707 5.159956 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 -0.817407 -0.308907 0.691072 2 6 0 -1.344808 0.998191 0.198688 3 6 0 -2.675211 0.996037 -0.404326 4 6 0 -3.340139 -0.153349 -0.661865 5 6 0 -2.751285 -1.433360 -0.324132 6 6 0 -1.553262 -1.504634 0.304109 7 6 0 0.276384 -0.420313 1.493853 8 6 0 -0.626794 2.146420 0.231956 9 1 0 -3.097586 1.957705 -0.684284 10 1 0 -4.315297 -0.130796 -1.140003 11 1 0 -3.294673 -2.342503 -0.566879 12 1 0 -1.130890 -2.466235 0.584035 13 1 0 0.781886 0.440927 1.915889 14 1 0 0.399964 2.191475 0.578581 15 16 0 2.431778 -0.108301 -0.561507 16 8 0 2.938314 1.144600 0.017906 17 8 0 3.208601 -1.334406 -0.339146 18 1 0 -1.057991 3.076363 -0.127592 19 1 0 0.625936 -1.396170 1.818168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7972713 0.5189163 0.4490044 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 640.8715490359 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000413 0.000008 -0.000137 Ang= -0.05 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) = -858.199364428 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000014969 -0.000010746 -0.000011254 2 6 -0.000022704 0.000013421 -0.000005820 3 6 0.000023084 -0.000004045 0.000013370 4 6 -0.000005120 0.000013835 -0.000007779 5 6 -0.000007361 -0.000008931 -0.000000936 6 6 0.000013497 0.000001866 0.000006074 7 6 0.000008183 0.000003856 -0.000012119 8 6 0.000002379 -0.000028928 0.000052259 9 1 -0.000002228 0.000000681 -0.000000096 10 1 0.000000396 -0.000000123 0.000000445 11 1 -0.000001056 -0.000000290 0.000001747 12 1 -0.000001354 0.000000286 -0.000000100 13 1 -0.000008525 -0.000007414 0.000014293 14 1 -0.000008387 0.000008970 -0.000063808 15 16 -0.000003110 0.000002629 0.000044882 16 8 0.000003262 0.000029651 -0.000015888 17 8 0.000016051 -0.000013965 -0.000015002 18 1 0.000001918 -0.000000931 -0.000000006 19 1 0.000006044 0.000000178 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063808 RMS 0.000016124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063450 RMS 0.000011189 Search for a local minimum. Step number 28 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.99D-07 DEPred=-1.05D-07 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.35D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00128 0.00349 0.01126 0.01290 Eigenvalues --- 0.01532 0.01600 0.01685 0.01789 0.01869 Eigenvalues --- 0.02037 0.02052 0.02094 0.02159 0.02231 Eigenvalues --- 0.02308 0.02546 0.03303 0.04413 0.06311 Eigenvalues --- 0.09124 0.15866 0.15966 0.15988 0.15993 Eigenvalues --- 0.16010 0.16069 0.18617 0.22010 0.22360 Eigenvalues --- 0.23041 0.24499 0.31571 0.33913 0.34350 Eigenvalues --- 0.34694 0.34788 0.34858 0.34914 0.34933 Eigenvalues --- 0.35138 0.35893 0.36009 0.36206 0.38877 Eigenvalues --- 0.53157 0.54470 0.54880 0.55118 0.66458 Eigenvalues --- 1.18866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.36822111D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32878 -1.00463 -1.14328 0.95561 -0.13648 Iteration 1 RMS(Cart)= 0.00341206 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82139 0.00000 -0.00012 0.00004 -0.00008 2.82132 R2 2.75212 0.00001 -0.00001 0.00000 -0.00002 2.75211 R3 2.57256 -0.00001 0.00003 -0.00001 0.00002 2.57258 R4 2.76030 0.00002 0.00007 -0.00001 0.00006 2.76035 R5 2.55992 -0.00002 -0.00004 0.00002 -0.00003 2.55989 R6 2.55606 -0.00001 0.00000 -0.00001 -0.00001 2.55605 R7 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R8 2.73798 0.00001 0.00000 0.00000 0.00000 2.73798 R9 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R10 2.55988 -0.00001 0.00002 0.00000 0.00002 2.55990 R11 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R12 2.05401 0.00000 0.00000 0.00000 0.00000 2.05402 R13 2.04875 0.00000 0.00000 -0.00001 -0.00002 2.04873 R14 2.05247 0.00000 -0.00001 0.00000 -0.00001 2.05247 R15 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04964 R16 2.05277 0.00000 0.00003 -0.00001 0.00002 2.05279 R17 5.58914 0.00000 0.00411 0.00142 0.00553 5.59467 R18 5.29580 0.00000 -0.00957 -0.00153 -0.01110 5.28470 R19 2.77864 0.00003 0.00005 0.00001 0.00006 2.77870 R20 2.77489 0.00000 0.00008 -0.00002 0.00007 2.77496 A1 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 A2 2.15309 0.00000 -0.00007 0.00005 -0.00002 2.15308 A3 2.08916 0.00000 0.00008 -0.00004 0.00004 2.08920 A4 2.04496 0.00000 -0.00004 0.00002 -0.00003 2.04493 A5 2.14926 0.00000 0.00008 -0.00002 0.00006 2.14932 A6 2.08765 0.00000 -0.00006 0.00002 -0.00004 2.08761 A7 2.12657 0.00000 -0.00004 0.00000 -0.00004 2.12653 A8 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A9 2.10798 0.00000 0.00003 0.00000 0.00003 2.10801 A10 2.10197 0.00000 -0.00002 -0.00001 -0.00003 2.10194 A11 2.10303 0.00000 0.00000 0.00001 0.00001 2.10304 A12 2.07805 0.00000 0.00002 0.00000 0.00002 2.07807 A13 2.11067 0.00000 0.00000 0.00002 0.00002 2.11068 A14 2.07584 0.00000 0.00002 -0.00002 0.00000 2.07584 A15 2.09652 0.00000 -0.00002 0.00000 -0.00002 2.09650 A16 2.12573 0.00000 -0.00005 0.00001 -0.00004 2.12569 A17 2.05058 0.00000 0.00002 0.00000 0.00002 2.05060 A18 2.10558 0.00000 0.00001 0.00000 0.00001 2.10559 A19 2.14026 0.00001 -0.00010 -0.00001 -0.00011 2.14015 A20 2.10388 -0.00001 0.00002 0.00000 0.00002 2.10391 A21 2.03470 0.00000 0.00007 -0.00001 0.00006 2.03476 A22 2.14697 0.00002 0.00026 -0.00006 0.00020 2.14717 A23 2.10262 -0.00001 -0.00010 -0.00001 -0.00010 2.10252 A24 2.03307 -0.00001 -0.00018 0.00006 -0.00012 2.03296 A25 1.85370 -0.00001 -0.00096 -0.00021 -0.00117 1.85253 A26 2.46226 -0.00006 0.00065 -0.00057 0.00009 2.46235 A27 2.05960 0.00001 -0.00004 0.00001 -0.00003 2.05957 A28 0.79552 0.00000 0.00078 -0.00005 0.00072 0.79624 A29 1.36840 -0.00001 -0.00166 -0.00011 -0.00177 1.36663 A30 1.65601 0.00000 0.00318 0.00088 0.00406 1.66008 D1 0.19798 0.00000 0.00096 -0.00010 0.00087 0.19885 D2 -2.88823 0.00000 0.00130 -0.00029 0.00101 -2.88722 D3 -2.91477 -0.00001 0.00110 0.00002 0.00112 -2.91365 D4 0.28220 -0.00001 0.00143 -0.00017 0.00127 0.28346 D5 -0.14481 0.00000 -0.00072 0.00016 -0.00057 -0.14538 D6 3.05123 0.00000 -0.00046 0.00007 -0.00039 3.05084 D7 2.96906 0.00001 -0.00086 0.00004 -0.00082 2.96824 D8 -0.11809 0.00000 -0.00059 -0.00004 -0.00063 -0.11872 D9 0.11320 -0.00001 0.00022 -0.00001 0.00021 0.11341 D10 -3.13190 0.00001 0.00008 -0.00019 -0.00011 -3.13200 D11 -2.99880 -0.00001 0.00036 0.00011 0.00047 -2.99832 D12 0.03929 0.00000 0.00022 -0.00006 0.00015 0.03945 D13 -0.13984 0.00000 -0.00065 -0.00001 -0.00066 -0.14050 D14 3.05057 0.00000 -0.00045 0.00004 -0.00041 3.05016 D15 2.94842 0.00000 -0.00097 0.00017 -0.00080 2.94762 D16 -0.14436 0.00000 -0.00076 0.00022 -0.00054 -0.14490 D17 0.04857 -0.00001 0.00051 0.00011 0.00062 0.04920 D18 -3.12909 0.00000 0.00007 0.00007 0.00014 -3.12896 D19 -3.03634 -0.00001 0.00086 -0.00009 0.00077 -3.03558 D20 0.06917 0.00000 0.00041 -0.00013 0.00028 0.06946 D21 0.01597 0.00000 0.00004 0.00008 0.00011 0.01609 D22 -3.10734 0.00000 0.00010 0.00008 0.00019 -3.10715 D23 3.10709 0.00000 -0.00017 0.00002 -0.00015 3.10693 D24 -0.01622 0.00000 -0.00011 0.00003 -0.00008 -0.01630 D25 0.04827 0.00000 0.00025 -0.00003 0.00023 0.04849 D26 -3.11226 0.00000 0.00021 -0.00004 0.00018 -3.11208 D27 -3.11135 0.00000 0.00019 -0.00003 0.00016 -3.11119 D28 0.01131 0.00000 0.00014 -0.00004 0.00010 0.01141 D29 0.02140 0.00000 0.00011 -0.00009 0.00002 0.02142 D30 3.10685 0.00000 -0.00016 -0.00001 -0.00017 3.10668 D31 -3.10104 0.00000 0.00015 -0.00008 0.00007 -3.10097 D32 -0.01559 0.00000 -0.00012 0.00001 -0.00012 -0.01570 D33 -1.61707 0.00003 0.00226 0.00083 0.00309 -1.61398 D34 1.62419 0.00002 0.00240 0.00100 0.00340 1.62759 D35 1.04303 0.00001 0.00094 0.00111 0.00205 1.04508 D36 -2.06383 0.00000 0.00136 0.00115 0.00252 -2.06131 D37 1.78783 0.00001 -0.00095 0.00001 -0.00094 1.78689 D38 -0.11160 0.00001 -0.00715 -0.00146 -0.00861 -0.12021 D39 -1.68138 0.00001 -0.00100 -0.00110 -0.00209 -1.68347 D40 -0.48550 0.00000 -0.00654 -0.00224 -0.00878 -0.49428 D41 -1.78550 0.00003 0.00335 0.00073 0.00407 -1.78143 D42 -2.53118 0.00003 0.00436 0.00117 0.00554 -2.52564 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.019062 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-1.474313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854622 -0.580611 -0.704513 2 6 0 1.062576 0.876568 -0.954232 3 6 0 2.352614 1.442076 -0.567327 4 6 0 3.261878 0.729630 0.136376 5 6 0 2.986182 -0.641419 0.515137 6 6 0 1.842258 -1.254484 0.127011 7 6 0 -0.176599 -1.291817 -1.237474 8 6 0 0.099687 1.687006 -1.455309 9 1 0 2.539912 2.480905 -0.826818 10 1 0 4.201507 1.182275 0.440129 11 1 0 3.721939 -1.182263 1.104111 12 1 0 1.654917 -2.293244 0.386468 13 1 0 -0.862426 -0.871435 -1.964305 14 1 0 -0.907151 1.345805 -1.670412 15 16 0 -2.365702 -0.467787 0.631672 16 8 0 -3.137412 0.218804 -0.414848 17 8 0 -2.842849 -1.777727 1.092892 18 1 0 0.302238 2.739703 -1.630888 19 1 0 -0.289236 -2.349546 -1.017988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492976 0.000000 3 C 2.520727 1.460716 0.000000 4 C 2.866828 2.459256 1.352604 0.000000 5 C 2.456581 2.857200 2.431890 1.448877 0.000000 6 C 1.456352 2.513637 2.830902 2.439696 1.354641 7 C 1.361352 2.513499 3.784203 4.218630 3.673942 8 C 2.505136 1.354638 2.433964 3.667353 4.199532 9 H 3.496862 2.184640 1.087006 2.125074 3.427668 10 H 3.952165 3.448273 2.121525 1.086304 2.192830 11 H 3.443052 3.943066 3.399399 2.191690 1.086619 12 H 2.182618 3.492285 3.917796 3.432585 2.125406 13 H 2.149398 2.789516 4.200044 4.897566 4.583921 14 H 2.783503 2.147772 3.442693 4.585298 4.887098 15 S 3.488353 4.009424 5.229502 5.774840 5.355968 16 O 4.081582 4.285265 5.626725 6.443268 6.253260 17 O 4.281944 5.146683 6.333743 6.668542 5.966791 18 H 3.491101 2.123029 2.649347 3.990373 4.820889 19 H 2.129744 3.498468 4.643153 4.839865 3.999567 6 7 8 9 10 6 C 0.000000 7 C 2.437006 0.000000 8 C 3.767314 2.999529 0.000000 9 H 3.917862 4.667067 2.641964 0.000000 10 H 3.406155 5.301254 4.546687 2.460181 0.000000 11 H 2.119703 4.549024 5.282427 4.306329 2.502378 12 H 1.086940 2.644711 4.653308 5.004776 4.308972 13 H 3.440297 1.084142 2.780353 4.909987 5.970130 14 H 4.189449 2.770955 1.084625 3.725903 5.529875 15 S 4.310511 2.994145 3.882882 5.906525 6.774041 16 O 5.221236 3.424194 3.703646 6.125262 7.451107 17 O 4.812165 3.574297 5.211163 7.127086 7.668811 18 H 4.627678 4.078874 1.086290 2.391797 4.681772 19 H 2.655834 1.086118 4.078758 5.601240 5.896324 11 12 13 14 15 11 H 0.000000 12 H 2.453950 0.000000 13 H 5.525233 3.726217 0.000000 14 H 5.959663 4.902819 2.237080 0.000000 15 S 6.147605 4.422420 3.026858 3.273543 0.000000 16 O 7.163862 5.469819 2.960574 2.796540 1.470425 17 O 6.591748 4.581996 3.753650 4.597742 1.468447 18 H 5.878468 5.588383 3.808928 1.845843 4.746060 19 H 4.685657 2.399041 1.846314 3.803038 3.251785 16 17 18 19 16 O 0.000000 17 O 2.519164 0.000000 18 H 4.434511 6.141476 0.000000 19 H 3.882307 3.362101 5.160034 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 -0.817361 -0.310981 0.689536 2 6 0 -1.344955 0.997312 0.200672 3 6 0 -2.676081 0.996819 -0.400823 4 6 0 -3.341240 -0.151880 -0.660806 5 6 0 -2.751952 -1.432773 -0.327191 6 6 0 -1.553375 -1.505706 0.299825 7 6 0 0.276587 -0.424357 1.491847 8 6 0 -0.626600 2.145266 0.235477 9 1 0 -3.098698 1.959239 -0.677814 10 1 0 -4.316874 -0.128068 -1.137910 11 1 0 -3.295465 -2.341291 -0.571990 12 1 0 -1.130734 -2.468042 0.576811 13 1 0 0.781870 0.435893 1.916138 14 1 0 0.400800 2.189427 0.580311 15 16 0 2.432593 -0.109186 -0.561739 16 8 0 2.933453 1.148834 0.011562 17 8 0 3.213970 -1.331017 -0.331708 18 1 0 -1.058157 3.076073 -0.121430 19 1 0 0.626259 -1.400995 1.813655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7985465 0.5188032 0.4488157 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 640.8668579920 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000523 0.000016 -0.000165 Ang= -0.06 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) = -858.199364683 A.U. after 10 cycles NFock= 10 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 -0.000016044 -0.000014349 -0.000013924 2 6 0.000006579 0.000019348 -0.000001277 3 6 0.000003603 -0.000007723 0.000008968 4 6 -0.000001745 0.000007387 -0.000004873 5 6 -0.000007112 -0.000006955 0.000000048 6 6 0.000010467 0.000001338 0.000006353 7 6 0.000011576 0.000005941 -0.000002712 8 6 -0.000012305 -0.000002893 0.000043223 9 1 -0.000001466 0.000000779 0.000000573 10 1 0.000000399 -0.000001506 0.000000836 11 1 0.000000666 -0.000000049 0.000000150 12 1 0.000000253 0.000000183 -0.000000297 13 1 -0.000019626 0.000000318 0.000006933 14 1 0.000006823 -0.000009561 -0.000068802 15 16 -0.000028666 -0.000006762 0.000058106 16 8 0.000013967 0.000010515 -0.000007986 17 8 0.000027589 0.000007208 -0.000028733 18 1 0.000003031 -0.000003470 0.000003335 19 1 0.000002013 0.000000251 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068802 RMS 0.000016419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058927 RMS 0.000011011 Search for a local minimum. Step number 29 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.55D-07 DEPred=-1.47D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.05D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00120 0.00301 0.01031 0.01304 Eigenvalues --- 0.01527 0.01604 0.01687 0.01782 0.01868 Eigenvalues --- 0.02030 0.02052 0.02108 0.02154 0.02228 Eigenvalues --- 0.02304 0.02555 0.03651 0.04302 0.06303 Eigenvalues --- 0.07656 0.15869 0.15968 0.15985 0.16002 Eigenvalues --- 0.16017 0.16077 0.18780 0.22006 0.22306 Eigenvalues --- 0.23082 0.24520 0.31591 0.33891 0.34400 Eigenvalues --- 0.34701 0.34788 0.34847 0.34914 0.34919 Eigenvalues --- 0.35088 0.35903 0.36013 0.36132 0.38863 Eigenvalues --- 0.53147 0.54380 0.54689 0.55032 0.65858 Eigenvalues --- 1.19095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.56882985D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10281 -1.03855 -0.62759 0.84996 -0.28664 Iteration 1 RMS(Cart)= 0.00300807 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82132 0.00001 -0.00005 0.00001 -0.00004 2.82127 R2 2.75211 0.00001 0.00001 0.00001 0.00002 2.75213 R3 2.57258 -0.00001 0.00000 0.00001 0.00001 2.57259 R4 2.76035 0.00000 0.00006 -0.00001 0.00005 2.76040 R5 2.55989 0.00000 -0.00002 0.00000 -0.00003 2.55987 R6 2.55605 -0.00001 -0.00002 0.00001 -0.00001 2.55604 R7 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R8 2.73798 0.00000 0.00001 0.00000 0.00001 2.73799 R9 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R10 2.55990 -0.00001 0.00000 0.00000 0.00000 2.55990 R11 2.05341 0.00000 0.00000 0.00000 0.00000 2.05342 R12 2.05402 0.00000 0.00001 0.00000 0.00000 2.05402 R13 2.04873 0.00000 0.00000 0.00000 0.00001 2.04874 R14 2.05247 0.00000 0.00000 -0.00001 -0.00001 2.05246 R15 2.04964 0.00001 0.00000 0.00000 0.00000 2.04964 R16 2.05279 0.00000 0.00002 -0.00001 0.00002 2.05281 R17 5.59467 -0.00001 0.00460 0.00040 0.00500 5.59968 R18 5.28470 0.00001 -0.00917 -0.00122 -0.01039 5.27430 R19 2.77870 0.00002 0.00006 -0.00001 0.00006 2.77876 R20 2.77496 -0.00002 0.00006 -0.00002 0.00003 2.77500 A1 2.04054 0.00000 -0.00002 -0.00001 -0.00003 2.04051 A2 2.15308 0.00000 0.00000 0.00002 0.00003 2.15310 A3 2.08920 0.00000 0.00001 -0.00001 0.00000 2.08921 A4 2.04493 0.00000 -0.00001 0.00000 -0.00001 2.04493 A5 2.14932 0.00000 0.00004 -0.00001 0.00002 2.14934 A6 2.08761 0.00001 -0.00003 0.00001 -0.00002 2.08759 A7 2.12653 0.00000 -0.00003 0.00003 0.00000 2.12653 A8 2.04759 0.00000 -0.00002 -0.00001 -0.00003 2.04756 A9 2.10801 0.00000 0.00004 -0.00001 0.00003 2.10804 A10 2.10194 0.00000 -0.00002 -0.00001 -0.00003 2.10191 A11 2.10304 0.00000 0.00002 0.00000 0.00002 2.10306 A12 2.07807 0.00000 0.00000 0.00000 0.00000 2.07807 A13 2.11068 0.00000 0.00002 -0.00001 0.00001 2.11070 A14 2.07584 0.00000 -0.00001 0.00001 0.00000 2.07584 A15 2.09650 0.00000 -0.00002 0.00001 -0.00001 2.09649 A16 2.12569 0.00000 -0.00003 0.00002 -0.00001 2.12568 A17 2.05060 0.00000 0.00002 -0.00001 0.00001 2.05061 A18 2.10559 0.00000 0.00001 -0.00001 0.00000 2.10558 A19 2.14015 0.00001 0.00001 -0.00001 0.00000 2.14015 A20 2.10391 -0.00001 -0.00004 0.00002 -0.00002 2.10388 A21 2.03476 0.00000 0.00001 0.00000 0.00001 2.03477 A22 2.14717 0.00001 0.00020 -0.00005 0.00015 2.14732 A23 2.10252 -0.00001 -0.00009 -0.00001 -0.00009 2.10242 A24 2.03296 0.00000 -0.00012 0.00005 -0.00006 2.03290 A25 1.85253 -0.00002 -0.00131 -0.00010 -0.00141 1.85112 A26 2.46235 -0.00006 -0.00096 -0.00057 -0.00154 2.46081 A27 2.05957 0.00001 -0.00001 -0.00001 -0.00002 2.05955 A28 0.79624 0.00000 0.00054 -0.00003 0.00050 0.79674 A29 1.36663 0.00001 -0.00120 -0.00022 -0.00142 1.36521 A30 1.66008 0.00001 0.00318 0.00106 0.00424 1.66432 D1 0.19885 0.00000 0.00053 -0.00014 0.00039 0.19924 D2 -2.88722 -0.00001 0.00060 -0.00007 0.00053 -2.88669 D3 -2.91365 -0.00001 0.00065 -0.00029 0.00036 -2.91329 D4 0.28346 -0.00001 0.00072 -0.00022 0.00050 0.28396 D5 -0.14538 0.00000 -0.00030 0.00001 -0.00029 -0.14567 D6 3.05084 0.00000 -0.00027 0.00006 -0.00020 3.05064 D7 2.96824 0.00001 -0.00041 0.00015 -0.00026 2.96798 D8 -0.11872 0.00001 -0.00038 0.00021 -0.00017 -0.11890 D9 0.11341 -0.00001 0.00020 -0.00002 0.00018 0.11359 D10 -3.13200 0.00001 -0.00006 0.00012 0.00006 -3.13194 D11 -2.99832 -0.00001 0.00032 -0.00017 0.00015 -2.99817 D12 0.03945 0.00000 0.00007 -0.00003 0.00003 0.03948 D13 -0.14050 0.00000 -0.00045 0.00018 -0.00026 -0.14076 D14 3.05016 0.00000 -0.00025 0.00007 -0.00017 3.04999 D15 2.94762 0.00000 -0.00051 0.00012 -0.00040 2.94722 D16 -0.14490 0.00000 -0.00031 0.00001 -0.00031 -0.14521 D17 0.04920 -0.00001 0.00034 -0.00003 0.00031 0.04951 D18 -3.12896 0.00000 0.00012 -0.00012 0.00001 -3.12895 D19 -3.03558 -0.00001 0.00042 0.00004 0.00045 -3.03512 D20 0.06946 0.00000 0.00020 -0.00005 0.00015 0.06961 D21 0.01609 0.00000 0.00011 -0.00010 0.00001 0.01610 D22 -3.10715 0.00000 0.00016 -0.00011 0.00006 -3.10709 D23 3.10693 0.00000 -0.00010 0.00002 -0.00008 3.10685 D24 -0.01630 0.00000 -0.00005 0.00001 -0.00004 -0.01634 D25 0.04849 0.00000 0.00015 -0.00004 0.00011 0.04860 D26 -3.11208 0.00000 0.00016 -0.00004 0.00012 -3.11197 D27 -3.11119 0.00000 0.00010 -0.00003 0.00007 -3.11113 D28 0.01141 0.00000 0.00011 -0.00003 0.00007 0.01149 D29 0.02142 0.00000 -0.00004 0.00008 0.00004 0.02146 D30 3.10668 0.00000 -0.00008 0.00003 -0.00005 3.10663 D31 -3.10097 0.00000 -0.00005 0.00009 0.00003 -3.10093 D32 -0.01570 0.00000 -0.00009 0.00003 -0.00006 -0.01576 D33 -1.61398 0.00002 0.00293 0.00058 0.00352 -1.61046 D34 1.62759 0.00001 0.00318 0.00045 0.00363 1.63122 D35 1.04508 0.00001 0.00231 0.00092 0.00323 1.04830 D36 -2.06131 0.00000 0.00252 0.00100 0.00352 -2.05779 D37 1.78689 0.00001 -0.00053 0.00009 -0.00044 1.78645 D38 -0.12021 0.00001 -0.00637 -0.00176 -0.00813 -0.12834 D39 -1.68347 -0.00001 -0.00232 -0.00085 -0.00317 -1.68664 D40 -0.49428 0.00000 -0.00732 -0.00234 -0.00966 -0.50393 D41 -1.78143 0.00004 0.00304 0.00113 0.00416 -1.77727 D42 -2.52564 0.00004 0.00418 0.00167 0.00586 -2.51978 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016168 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-1.347341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854625 -0.580900 -0.704101 2 6 0 1.062311 0.876197 -0.954386 3 6 0 2.352440 1.441993 -0.568109 4 6 0 3.261897 0.729990 0.135780 5 6 0 2.986320 -0.640862 0.515361 6 6 0 1.842387 -1.254224 0.127735 7 6 0 -0.176454 -1.292537 -1.236775 8 6 0 0.099129 1.686391 -1.455254 9 1 0 2.539570 2.480709 -0.828175 10 1 0 4.201564 1.182843 0.439103 11 1 0 3.722178 -1.181326 1.104562 12 1 0 1.655169 -2.292862 0.387779 13 1 0 -0.862273 -0.872645 -1.963902 14 1 0 -0.907902 1.345260 -1.669556 15 16 0 -2.364868 -0.469745 0.632979 16 8 0 -3.133066 0.226681 -0.409662 17 8 0 -2.846800 -1.781387 1.084336 18 1 0 0.301612 2.739043 -1.631237 19 1 0 -0.288886 -2.350182 -1.016797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492953 0.000000 3 C 2.520722 1.460742 0.000000 4 C 2.866843 2.459271 1.352597 0.000000 5 C 2.456585 2.857173 2.431871 1.448882 0.000000 6 C 1.456362 2.513603 2.830891 2.439709 1.354641 7 C 1.361357 2.513502 3.784188 4.218623 3.673936 8 C 2.505118 1.354623 2.433961 3.667314 4.199441 9 H 3.496839 2.184646 1.087006 2.125084 3.427664 10 H 3.952178 3.448297 2.121532 1.086304 2.192837 11 H 3.443055 3.943039 3.399384 2.191695 1.086621 12 H 2.182633 3.492252 3.917787 3.432596 2.125405 13 H 2.149407 2.789551 4.200020 4.897538 4.583900 14 H 2.783648 2.147843 3.442727 4.585304 4.887076 15 S 3.487875 4.009594 5.229756 5.774691 5.355215 16 O 4.079285 4.280162 5.620753 6.437886 6.249415 17 O 4.282548 5.147843 6.336628 6.672552 5.970747 18 H 3.491049 2.122966 2.649240 3.990229 4.820716 19 H 2.129731 3.498450 4.643115 4.839830 3.999533 6 7 8 9 10 6 C 0.000000 7 C 2.437022 0.000000 8 C 3.767231 2.999616 0.000000 9 H 3.917851 4.667025 2.641954 0.000000 10 H 3.406166 5.301238 4.546661 2.460219 0.000000 11 H 2.119697 4.549017 5.282323 4.306336 2.502387 12 H 1.086941 2.644744 4.653223 5.004766 4.308977 13 H 3.440310 1.084145 2.780590 4.909928 5.970085 14 H 4.189471 2.771333 1.084623 3.725886 5.529871 15 S 4.309486 2.993680 3.883416 5.907085 6.773970 16 O 5.218909 3.425448 3.697445 6.118382 7.445230 17 O 4.814713 3.571733 5.210902 7.129946 7.673488 18 H 4.627543 4.078944 1.086299 2.391673 4.681634 19 H 2.655824 1.086114 4.078814 5.601183 5.896275 11 12 13 14 15 11 H 0.000000 12 H 2.453938 0.000000 13 H 5.525210 3.726250 0.000000 14 H 5.959614 4.902845 2.237816 0.000000 15 S 6.146614 4.420925 3.027195 3.273936 0.000000 16 O 7.160288 5.469114 2.963221 2.791040 1.470455 17 O 6.596359 4.584160 3.749122 4.595559 1.468464 18 H 5.878278 5.588256 3.809144 1.845812 4.746904 19 H 4.685618 2.399056 1.846320 3.803362 3.250770 16 17 18 19 16 O 0.000000 17 O 2.519190 0.000000 18 H 4.427326 6.141752 0.000000 19 H 3.885640 3.358751 5.160081 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 -0.817040 -0.312688 0.688787 2 6 0 -1.344688 0.996599 0.202718 3 6 0 -2.676056 0.997402 -0.398303 4 6 0 -3.341269 -0.150734 -0.660593 5 6 0 -2.751792 -1.432330 -0.330008 6 6 0 -1.553049 -1.506596 0.296531 7 6 0 0.276949 -0.427762 1.490809 8 6 0 -0.626192 2.144390 0.239384 9 1 0 -3.098743 1.960429 -0.673070 10 1 0 -4.317055 -0.125920 -1.137333 11 1 0 -3.295297 -2.340340 -0.576715 12 1 0 -1.130295 -2.469525 0.571279 13 1 0 0.782150 0.431580 1.917042 14 1 0 0.401473 2.187880 0.583507 15 16 0 2.432442 -0.110169 -0.562264 16 8 0 2.928056 1.152678 0.005031 17 8 0 3.218040 -1.327915 -0.324951 18 1 0 -1.057910 3.075892 -0.115537 19 1 0 0.626657 -1.405091 1.810461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7990521 0.5189439 0.4488619 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 640.9032858015 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000424 0.000004 -0.000152 Ang= -0.05 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) = -858.199364968 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000010250 -0.000011525 -0.000004356 2 6 0.000027720 0.000017078 0.000008963 3 6 -0.000012637 -0.000008787 -0.000001383 4 6 0.000002082 -0.000000245 -0.000001370 5 6 -0.000003423 -0.000000275 0.000001520 6 6 0.000001009 -0.000000705 -0.000003209 7 6 0.000009114 -0.000000654 0.000003332 8 6 -0.000018865 0.000018132 0.000028787 9 1 0.000000397 0.000000865 0.000001823 10 1 -0.000000167 -0.000001160 0.000001257 11 1 0.000000977 0.000000271 -0.000000933 12 1 0.000000938 -0.000000404 -0.000001028 13 1 -0.000021534 0.000007468 0.000006397 14 1 0.000019604 -0.000017526 -0.000069560 15 16 -0.000048274 -0.000001161 0.000057319 16 8 0.000021850 -0.000008168 0.000003650 17 8 0.000030311 0.000011677 -0.000033596 18 1 0.000002066 -0.000004480 0.000005234 19 1 -0.000000918 -0.000000401 -0.000002848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069560 RMS 0.000017670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045336 RMS 0.000011045 Search for a local minimum. Step number 30 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.85D-07 DEPred=-1.35D-07 R= 2.11D+00 Trust test= 2.11D+00 RLast= 2.07D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00128 0.00254 0.01060 0.01298 Eigenvalues --- 0.01530 0.01611 0.01690 0.01784 0.01860 Eigenvalues --- 0.02002 0.02052 0.02106 0.02151 0.02224 Eigenvalues --- 0.02312 0.02557 0.03341 0.03805 0.06274 Eigenvalues --- 0.06843 0.15889 0.15970 0.15982 0.16002 Eigenvalues --- 0.16028 0.16069 0.18693 0.22006 0.22323 Eigenvalues --- 0.23081 0.24560 0.31557 0.33918 0.34361 Eigenvalues --- 0.34694 0.34788 0.34882 0.34914 0.34991 Eigenvalues --- 0.35165 0.35933 0.36030 0.36150 0.38795 Eigenvalues --- 0.53161 0.54571 0.54608 0.55029 0.65066 Eigenvalues --- 1.18610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.28729405D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.75870 -1.93815 -0.29963 0.60488 -0.12580 Iteration 1 RMS(Cart)= 0.00519165 RMS(Int)= 0.00004291 Iteration 2 RMS(Cart)= 0.00006309 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82127 0.00001 -0.00002 0.00001 0.00000 2.82127 R2 2.75213 0.00000 0.00004 -0.00001 0.00004 2.75216 R3 2.57259 -0.00001 0.00001 -0.00001 0.00001 2.57260 R4 2.76040 -0.00001 0.00006 -0.00001 0.00005 2.76045 R5 2.55987 0.00001 -0.00004 0.00000 -0.00004 2.55983 R6 2.55604 0.00000 -0.00002 0.00000 -0.00002 2.55601 R7 2.05414 0.00000 0.00000 0.00000 0.00000 2.05415 R8 2.73799 0.00000 0.00002 0.00000 0.00002 2.73801 R9 2.05282 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.55990 0.00000 -0.00001 0.00000 -0.00001 2.55989 R11 2.05342 0.00000 0.00001 0.00000 0.00000 2.05342 R12 2.05402 0.00000 0.00000 0.00001 0.00001 2.05403 R13 2.04874 0.00000 0.00002 0.00000 0.00002 2.04876 R14 2.05246 0.00000 -0.00001 -0.00001 -0.00001 2.05244 R15 2.04964 0.00001 -0.00001 0.00000 -0.00002 2.04962 R16 2.05281 0.00000 0.00002 0.00000 0.00001 2.05282 R17 5.59968 -0.00001 0.00697 0.00137 0.00835 5.60802 R18 5.27430 0.00002 -0.01373 -0.00096 -0.01469 5.25961 R19 2.77876 0.00000 0.00007 0.00000 0.00007 2.77883 R20 2.77500 -0.00003 0.00002 0.00000 0.00002 2.77501 A1 2.04051 0.00000 -0.00005 0.00000 -0.00005 2.04046 A2 2.15310 0.00000 0.00007 0.00002 0.00010 2.15320 A3 2.08921 0.00000 -0.00002 -0.00002 -0.00005 2.08916 A4 2.04493 0.00000 0.00000 0.00001 0.00001 2.04494 A5 2.14934 -0.00001 0.00000 -0.00001 -0.00001 2.14933 A6 2.08759 0.00001 -0.00001 0.00001 0.00000 2.08759 A7 2.12653 0.00000 0.00001 0.00001 0.00002 2.12655 A8 2.04756 0.00000 -0.00005 0.00000 -0.00005 2.04751 A9 2.10804 0.00000 0.00003 -0.00001 0.00002 2.10806 A10 2.10191 0.00000 -0.00004 -0.00001 -0.00005 2.10187 A11 2.10306 0.00000 0.00004 0.00000 0.00003 2.10309 A12 2.07807 0.00000 0.00000 0.00001 0.00001 2.07808 A13 2.11070 0.00000 0.00002 0.00001 0.00003 2.11072 A14 2.07584 0.00000 -0.00001 0.00000 -0.00001 2.07583 A15 2.09649 0.00000 -0.00001 -0.00001 -0.00002 2.09647 A16 2.12568 0.00000 0.00001 0.00001 0.00002 2.12570 A17 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 A18 2.10558 0.00000 -0.00001 0.00000 -0.00001 2.10557 A19 2.14015 0.00001 0.00005 -0.00003 0.00002 2.14017 A20 2.10388 0.00000 -0.00005 0.00002 -0.00003 2.10385 A21 2.03477 -0.00001 0.00000 0.00000 -0.00001 2.03476 A22 2.14732 0.00000 0.00015 -0.00005 0.00009 2.14741 A23 2.10242 -0.00001 -0.00012 0.00002 -0.00010 2.10232 A24 2.03290 0.00000 -0.00004 0.00003 0.00000 2.03290 A25 1.85112 -0.00001 -0.00208 -0.00050 -0.00257 1.84856 A26 2.46081 -0.00005 -0.00281 -0.00094 -0.00376 2.45705 A27 2.05955 0.00000 -0.00002 0.00002 0.00000 2.05955 A28 0.79674 0.00000 0.00054 -0.00013 0.00041 0.79715 A29 1.36521 0.00003 -0.00169 -0.00040 -0.00208 1.36313 A30 1.66432 0.00002 0.00596 0.00186 0.00780 1.67211 D1 0.19924 0.00000 0.00034 -0.00017 0.00016 0.19940 D2 -2.88669 -0.00001 0.00049 -0.00028 0.00020 -2.88649 D3 -2.91329 -0.00001 0.00019 -0.00002 0.00017 -2.91312 D4 0.28396 -0.00001 0.00034 -0.00013 0.00021 0.28417 D5 -0.14567 0.00000 -0.00028 0.00019 -0.00008 -0.14575 D6 3.05064 0.00000 -0.00019 0.00010 -0.00009 3.05055 D7 2.96798 0.00001 -0.00013 0.00005 -0.00009 2.96789 D8 -0.11890 0.00000 -0.00005 -0.00005 -0.00010 -0.11899 D9 0.11359 -0.00001 0.00020 -0.00004 0.00016 0.11375 D10 -3.13194 0.00000 0.00011 -0.00019 -0.00008 -3.13202 D11 -2.99817 -0.00001 0.00005 0.00012 0.00017 -2.99800 D12 0.03948 0.00000 -0.00005 -0.00003 -0.00007 0.03941 D13 -0.14076 0.00000 -0.00020 0.00005 -0.00015 -0.14092 D14 3.04999 0.00000 -0.00015 0.00010 -0.00005 3.04993 D15 2.94722 0.00001 -0.00035 0.00016 -0.00019 2.94703 D16 -0.14521 0.00000 -0.00029 0.00020 -0.00009 -0.14530 D17 0.04951 -0.00001 0.00039 -0.00003 0.00036 0.04987 D18 -3.12895 0.00000 -0.00001 0.00000 -0.00002 -3.12897 D19 -3.03512 -0.00001 0.00054 -0.00014 0.00040 -3.03472 D20 0.06961 0.00000 0.00014 -0.00011 0.00002 0.06963 D21 0.01610 0.00000 -0.00002 0.00006 0.00004 0.01614 D22 -3.10709 0.00000 0.00002 0.00006 0.00008 -3.10702 D23 3.10685 0.00000 -0.00008 0.00002 -0.00006 3.10679 D24 -0.01634 0.00000 -0.00004 0.00001 -0.00002 -0.01637 D25 0.04860 0.00000 0.00010 -0.00005 0.00005 0.04866 D26 -3.11197 0.00000 0.00012 -0.00003 0.00009 -3.11188 D27 -3.11113 0.00000 0.00006 -0.00004 0.00001 -3.11111 D28 0.01149 0.00000 0.00008 -0.00002 0.00005 0.01154 D29 0.02146 0.00000 0.00006 -0.00009 -0.00003 0.02143 D30 3.10663 0.00000 -0.00003 0.00001 -0.00002 3.10661 D31 -3.10093 0.00000 0.00004 -0.00011 -0.00007 -3.10100 D32 -0.01576 0.00000 -0.00005 -0.00001 -0.00006 -0.01582 D33 -1.61046 0.00001 0.00504 0.00073 0.00578 -1.60468 D34 1.63122 0.00000 0.00514 0.00087 0.00601 1.63723 D35 1.04830 0.00001 0.00493 0.00104 0.00597 1.05427 D36 -2.05779 0.00000 0.00533 0.00101 0.00634 -2.05146 D37 1.78645 0.00001 -0.00039 0.00025 -0.00014 1.78631 D38 -0.12834 0.00001 -0.01095 -0.00308 -0.01403 -0.14238 D39 -1.68664 -0.00001 -0.00489 -0.00108 -0.00596 -1.69260 D40 -0.50393 0.00000 -0.01365 -0.00378 -0.01742 -0.52135 D41 -1.77727 0.00004 0.00580 0.00198 0.00774 -1.76953 D42 -2.51978 0.00004 0.00827 0.00303 0.01133 -2.50845 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.027609 0.001800 NO RMS Displacement 0.005189 0.001200 NO Predicted change in Energy=-2.556893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854548 -0.581226 -0.703465 2 6 0 1.061987 0.875726 -0.954793 3 6 0 2.352167 1.441966 -0.569239 4 6 0 3.261844 0.730649 0.135033 5 6 0 2.986458 -0.639942 0.515734 6 6 0 1.842553 -1.253758 0.128757 7 6 0 -0.176432 -1.293509 -1.235475 8 6 0 0.098563 1.685448 -1.455905 9 1 0 2.539063 2.480518 -0.830130 10 1 0 4.201505 1.183844 0.437861 11 1 0 3.722438 -1.179847 1.105298 12 1 0 1.655522 -2.292219 0.389652 13 1 0 -0.862370 -0.874390 -1.962954 14 1 0 -0.908593 1.344214 -1.669390 15 16 0 -2.363699 -0.473538 0.636102 16 8 0 -3.125560 0.239787 -0.399798 17 8 0 -2.853474 -1.788264 1.069726 18 1 0 0.300954 2.738002 -1.632612 19 1 0 -0.288521 -2.351021 -1.014721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492951 0.000000 3 C 2.520750 1.460768 0.000000 4 C 2.866909 2.459296 1.352584 0.000000 5 C 2.456610 2.857146 2.431837 1.448892 0.000000 6 C 1.456381 2.513575 2.830871 2.439733 1.354637 7 C 1.361361 2.513572 3.784244 4.218679 3.673930 8 C 2.505093 1.354604 2.433966 3.667298 4.199373 9 H 3.496843 2.184640 1.087007 2.125087 3.427649 10 H 3.952242 3.448332 2.121540 1.086303 2.192851 11 H 3.443075 3.943012 3.399356 2.191701 1.086623 12 H 2.182650 3.492233 3.917770 3.432613 2.125396 13 H 2.149434 2.789704 4.200142 4.897636 4.583922 14 H 2.783702 2.147864 3.442738 4.585297 4.887030 15 S 3.487571 4.010833 5.230812 5.774761 5.354097 16 O 4.075235 4.271767 5.610654 6.428524 6.242507 17 O 4.283758 5.150375 6.341868 6.679498 5.977488 18 H 3.490996 2.122896 2.649140 3.990101 4.820563 19 H 2.129709 3.498479 4.643106 4.839805 3.999446 6 7 8 9 10 6 C 0.000000 7 C 2.437009 0.000000 8 C 3.767172 2.999732 0.000000 9 H 3.917832 4.667065 2.641926 0.000000 10 H 3.406186 5.301289 4.546657 2.460260 0.000000 11 H 2.119685 4.548992 5.282248 4.306336 2.502400 12 H 1.086945 2.644715 4.653175 5.004751 4.308987 13 H 3.440317 1.084157 2.780874 4.910035 5.970182 14 H 4.189462 2.771628 1.084611 3.725839 5.529858 15 S 4.307980 2.993207 3.885929 5.908753 6.774077 16 O 5.214614 3.427347 3.687854 6.106883 7.434972 17 O 4.819107 3.567253 5.211527 7.135224 7.681498 18 H 4.627429 4.079056 1.086305 2.391528 4.681514 19 H 2.655749 1.086107 4.078916 5.601167 5.896236 11 12 13 14 15 11 H 0.000000 12 H 2.453908 0.000000 13 H 5.525210 3.726228 0.000000 14 H 5.959549 4.902855 2.238419 0.000000 15 S 6.144923 4.418424 3.028161 3.276713 0.000000 16 O 7.153723 5.467452 2.967639 2.783265 1.470494 17 O 6.604095 4.587758 3.741231 4.593228 1.468474 18 H 5.878116 5.588160 3.809439 1.845807 4.749887 19 H 4.685501 2.398963 1.846318 3.803662 3.249080 16 17 18 19 16 O 0.000000 17 O 2.519231 0.000000 18 H 4.416097 6.143300 0.000000 19 H 3.890914 3.352701 5.160177 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 -0.816496 -0.315298 0.687602 2 6 0 -1.344710 0.995462 0.206143 3 6 0 -2.676309 0.997905 -0.394422 4 6 0 -3.341219 -0.149513 -0.660530 5 6 0 -2.751156 -1.432044 -0.334603 6 6 0 -1.552223 -1.508084 0.291351 7 6 0 0.277682 -0.432875 1.489008 8 6 0 -0.626532 2.143308 0.246401 9 1 0 -3.099354 1.961759 -0.665720 10 1 0 -4.317147 -0.123389 -1.136908 11 1 0 -3.294369 -2.339389 -0.584390 12 1 0 -1.129066 -2.471832 0.562601 13 1 0 0.782664 0.425097 1.918280 14 1 0 0.401346 2.185965 0.589951 15 16 0 2.432605 -0.111966 -0.563457 16 8 0 2.918604 1.159325 -0.006700 17 8 0 3.225285 -1.322391 -0.312571 18 1 0 -1.058733 3.075830 -0.105257 19 1 0 0.627650 -1.411224 1.805211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7996124 0.5191246 0.4488995 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 640.9442396686 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000601 0.000015 -0.000328 Ang= -0.08 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) = -858.199365439 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000008989 -0.000002759 0.000003745 2 6 0.000045965 0.000005934 0.000014680 3 6 -0.000035452 -0.000005044 -0.000010003 4 6 0.000007255 -0.000013582 0.000005198 5 6 0.000003275 0.000009574 0.000003927 6 6 -0.000014631 -0.000001073 -0.000008536 7 6 0.000005381 -0.000008336 0.000006926 8 6 -0.000018853 0.000032286 0.000011562 9 1 0.000002558 0.000000180 0.000002714 10 1 -0.000000162 -0.000001369 0.000000545 11 1 0.000002239 -0.000000216 -0.000003313 12 1 0.000002388 -0.000000741 -0.000002403 13 1 -0.000024962 0.000017230 0.000011047 14 1 0.000030125 -0.000015714 -0.000069358 15 16 -0.000064500 0.000020228 0.000042212 16 8 0.000030769 -0.000034374 0.000022813 17 8 0.000026210 0.000002722 -0.000033385 18 1 -0.000000902 -0.000004256 0.000006621 19 1 -0.000005692 -0.000000692 -0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069358 RMS 0.000020595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048679 RMS 0.000012438 Search for a local minimum. Step number 31 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.71D-07 DEPred=-2.56D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 3.52D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00128 0.00227 0.01184 0.01344 Eigenvalues --- 0.01531 0.01598 0.01696 0.01795 0.01834 Eigenvalues --- 0.01934 0.02052 0.02108 0.02142 0.02209 Eigenvalues --- 0.02302 0.02534 0.02656 0.03805 0.05736 Eigenvalues --- 0.07214 0.15916 0.15969 0.15980 0.16000 Eigenvalues --- 0.16045 0.16064 0.18581 0.22007 0.22370 Eigenvalues --- 0.23049 0.24569 0.31550 0.33936 0.34331 Eigenvalues --- 0.34694 0.34788 0.34880 0.34914 0.34984 Eigenvalues --- 0.35331 0.35944 0.36026 0.36343 0.38829 Eigenvalues --- 0.53178 0.54526 0.54915 0.55168 0.65124 Eigenvalues --- 1.18490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.92587526D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10560 -0.52139 -1.08339 0.45576 0.04342 Iteration 1 RMS(Cart)= 0.00784405 RMS(Int)= 0.00009856 Iteration 2 RMS(Cart)= 0.00014486 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82127 0.00000 0.00002 0.00001 0.00004 2.82131 R2 2.75216 -0.00001 0.00006 -0.00001 0.00005 2.75222 R3 2.57260 0.00000 0.00000 0.00000 0.00002 2.57262 R4 2.76045 -0.00003 0.00005 -0.00001 0.00005 2.76050 R5 2.55983 0.00002 -0.00004 -0.00001 -0.00006 2.55977 R6 2.55601 0.00001 -0.00003 0.00000 -0.00003 2.55598 R7 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R8 2.73801 -0.00001 0.00002 0.00000 0.00002 2.73803 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.55989 0.00000 -0.00002 0.00000 -0.00001 2.55988 R11 2.05342 0.00000 0.00001 0.00000 0.00001 2.05343 R12 2.05403 0.00000 0.00001 0.00000 0.00001 2.05404 R13 2.04876 0.00000 0.00004 0.00001 0.00005 2.04881 R14 2.05244 0.00000 -0.00001 -0.00001 -0.00002 2.05242 R15 2.04962 0.00001 -0.00003 -0.00001 -0.00006 2.04956 R16 2.05282 -0.00001 0.00001 0.00000 0.00001 2.05282 R17 5.60802 -0.00002 0.00929 0.00280 0.01209 5.62012 R18 5.25961 0.00004 -0.01644 -0.00097 -0.01742 5.24219 R19 2.77883 -0.00002 0.00008 0.00000 0.00009 2.77892 R20 2.77501 -0.00002 0.00000 0.00001 0.00001 2.77503 A1 2.04046 0.00000 -0.00006 -0.00001 -0.00008 2.04038 A2 2.15320 0.00000 0.00014 0.00002 0.00018 2.15339 A3 2.08916 0.00000 -0.00007 -0.00001 -0.00010 2.08906 A4 2.04494 0.00000 0.00002 0.00001 0.00003 2.04497 A5 2.14933 -0.00001 -0.00003 -0.00002 -0.00006 2.14927 A6 2.08759 0.00001 0.00001 0.00001 0.00003 2.08762 A7 2.12655 0.00000 0.00004 0.00001 0.00005 2.12660 A8 2.04751 0.00000 -0.00007 0.00000 -0.00007 2.04744 A9 2.10806 0.00000 0.00003 -0.00001 0.00002 2.10808 A10 2.10187 0.00000 -0.00005 -0.00001 -0.00006 2.10180 A11 2.10309 0.00000 0.00005 0.00001 0.00005 2.10314 A12 2.07808 0.00000 0.00000 0.00001 0.00001 2.07809 A13 2.11072 0.00000 0.00003 0.00001 0.00004 2.11076 A14 2.07583 0.00000 -0.00001 0.00000 -0.00001 2.07582 A15 2.09647 0.00000 -0.00002 -0.00001 -0.00002 2.09645 A16 2.12570 0.00000 0.00004 0.00001 0.00005 2.12574 A17 2.05061 0.00000 -0.00001 0.00000 -0.00002 2.05059 A18 2.10557 0.00000 -0.00002 -0.00001 -0.00003 2.10554 A19 2.14017 0.00000 0.00009 -0.00004 0.00006 2.14023 A20 2.10385 0.00001 -0.00006 0.00004 -0.00003 2.10382 A21 2.03476 -0.00001 -0.00004 0.00000 -0.00005 2.03471 A22 2.14741 0.00000 0.00007 -0.00004 -0.00001 2.14739 A23 2.10232 0.00000 -0.00011 0.00001 -0.00007 2.10225 A24 2.03290 0.00000 0.00002 0.00002 0.00007 2.03296 A25 1.84856 0.00000 -0.00306 -0.00103 -0.00408 1.84448 A26 2.45705 -0.00003 -0.00514 -0.00141 -0.00657 2.45048 A27 2.05955 0.00000 0.00000 0.00002 0.00002 2.05957 A28 0.79715 -0.00001 0.00035 -0.00024 0.00010 0.79725 A29 1.36313 0.00004 -0.00218 -0.00075 -0.00289 1.36024 A30 1.67211 0.00003 0.00895 0.00301 0.01191 1.68403 D1 0.19940 -0.00001 -0.00005 -0.00009 -0.00014 0.19926 D2 -2.88649 -0.00001 -0.00001 -0.00015 -0.00016 -2.88664 D3 -2.91312 -0.00001 -0.00020 -0.00005 -0.00025 -2.91338 D4 0.28417 -0.00001 -0.00016 -0.00011 -0.00027 0.28390 D5 -0.14575 0.00000 0.00004 0.00006 0.00010 -0.14565 D6 3.05055 0.00000 -0.00001 0.00008 0.00007 3.05061 D7 2.96789 0.00000 0.00019 0.00002 0.00022 2.96811 D8 -0.11899 0.00000 0.00013 0.00005 0.00018 -0.11881 D9 0.11375 -0.00001 0.00017 -0.00006 0.00012 0.11387 D10 -3.13202 0.00000 0.00001 -0.00017 -0.00016 -3.13218 D11 -2.99800 -0.00001 0.00002 -0.00002 0.00000 -2.99801 D12 0.03941 0.00000 -0.00015 -0.00013 -0.00027 0.03914 D13 -0.14092 0.00001 0.00003 0.00006 0.00010 -0.14082 D14 3.04993 0.00000 0.00005 0.00004 0.00010 3.05003 D15 2.94703 0.00001 -0.00001 0.00012 0.00011 2.94714 D16 -0.14530 0.00001 0.00001 0.00010 0.00011 -0.14519 D17 0.04987 -0.00001 0.00026 0.00018 0.00042 0.05029 D18 -3.12897 0.00000 -0.00008 -0.00002 -0.00011 -3.12908 D19 -3.03472 -0.00001 0.00030 0.00011 0.00041 -3.03431 D20 0.06963 0.00000 -0.00004 -0.00009 -0.00013 0.06950 D21 0.01614 0.00000 -0.00001 -0.00001 -0.00002 0.01612 D22 -3.10702 0.00000 0.00002 -0.00002 0.00000 -3.10702 D23 3.10679 0.00000 -0.00004 0.00001 -0.00003 3.10676 D24 -0.01637 0.00000 -0.00001 0.00000 -0.00001 -0.01637 D25 0.04866 0.00000 0.00000 -0.00002 -0.00002 0.04864 D26 -3.11188 0.00000 0.00008 -0.00004 0.00004 -3.11184 D27 -3.11111 0.00000 -0.00003 -0.00001 -0.00004 -3.11115 D28 0.01154 0.00000 0.00005 -0.00003 0.00002 0.01156 D29 0.02143 0.00000 -0.00002 -0.00001 -0.00002 0.02141 D30 3.10661 0.00000 0.00004 -0.00003 0.00002 3.10663 D31 -3.10100 0.00000 -0.00009 0.00001 -0.00008 -3.10108 D32 -0.01582 0.00000 -0.00003 -0.00001 -0.00004 -0.01586 D33 -1.60468 0.00000 0.00684 0.00107 0.00791 -1.59677 D34 1.63723 -0.00001 0.00699 0.00117 0.00817 1.64540 D35 1.05427 0.00001 0.00743 0.00117 0.00858 1.06286 D36 -2.05146 0.00001 0.00776 0.00136 0.00911 -2.04235 D37 1.78631 0.00002 0.00009 0.00042 0.00050 1.78682 D38 -0.14238 0.00000 -0.01569 -0.00514 -0.02084 -0.16321 D39 -1.69260 -0.00001 -0.00737 -0.00147 -0.00881 -1.70141 D40 -0.52135 0.00000 -0.02028 -0.00604 -0.02631 -0.54766 D41 -1.76953 0.00004 0.00884 0.00342 0.01216 -1.75736 D42 -2.50845 0.00005 0.01303 0.00525 0.01838 -2.49007 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.041858 0.001800 NO RMS Displacement 0.007833 0.001200 NO Predicted change in Energy=-4.134147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854355 -0.581423 -0.702579 2 6 0 1.061742 0.875256 -0.955636 3 6 0 2.351943 1.442030 -0.570849 4 6 0 3.261788 0.731622 0.134090 5 6 0 2.986522 -0.638570 0.516348 6 6 0 1.842612 -1.252908 0.130239 7 6 0 -0.176737 -1.294502 -1.233338 8 6 0 0.098241 1.684285 -1.457636 9 1 0 2.538658 2.480317 -0.832936 10 1 0 4.201450 1.185221 0.436308 11 1 0 3.722599 -1.177759 1.106454 12 1 0 1.655724 -2.291092 0.392358 13 1 0 -0.862976 -0.876453 -1.961187 14 1 0 -0.908980 1.342809 -1.670275 15 16 0 -2.362378 -0.480096 0.641500 16 8 0 -3.114541 0.258293 -0.383939 17 8 0 -2.863152 -1.799476 1.047576 18 1 0 0.300580 2.736660 -1.635486 19 1 0 -0.288497 -2.351774 -1.011328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492971 0.000000 3 C 2.520811 1.460792 0.000000 4 C 2.867027 2.459336 1.352566 0.000000 5 C 2.456662 2.857128 2.431786 1.448903 0.000000 6 C 1.456410 2.513556 2.830837 2.439762 1.354630 7 C 1.361373 2.513722 3.784406 4.218826 3.673943 8 C 2.505046 1.354573 2.433979 3.667313 4.199337 9 H 3.496873 2.184618 1.087010 2.125085 3.427624 10 H 3.952359 3.448384 2.121554 1.086302 2.192867 11 H 3.443115 3.942999 3.399314 2.191706 1.086627 12 H 2.182670 3.492229 3.917741 3.432630 2.125377 13 H 2.149502 2.790010 4.200489 4.897935 4.584038 14 H 2.783605 2.147804 3.442703 4.585258 4.886934 15 S 3.487720 4.014028 5.233468 5.775550 5.352711 16 O 4.069249 4.260143 5.596304 6.414824 6.232002 17 O 4.285621 5.154788 6.350109 6.689978 5.987369 18 H 3.490940 2.122826 2.649078 3.990029 4.820462 19 H 2.129690 3.498567 4.643156 4.839819 3.999327 6 7 8 9 10 6 C 0.000000 7 C 2.436974 0.000000 8 C 3.767131 2.999849 0.000000 9 H 3.917799 4.667221 2.641884 0.000000 10 H 3.406210 5.301440 4.546692 2.460311 0.000000 11 H 2.119669 4.548964 5.282217 4.306328 2.502412 12 H 1.086950 2.644616 4.653155 5.004724 4.308991 13 H 3.440347 1.084183 2.781165 4.910393 5.970501 14 H 4.189374 2.771733 1.084581 3.725758 5.529830 15 S 4.305876 2.992542 3.891730 5.912543 6.774897 16 O 5.207827 3.429773 3.675357 6.090784 7.419954 17 O 4.825397 3.560111 5.213687 7.143704 7.693547 18 H 4.627343 4.079194 1.086308 2.391400 4.681462 19 H 2.655618 1.086095 4.079035 5.601226 5.896237 11 12 13 14 15 11 H 0.000000 12 H 2.453857 0.000000 13 H 5.525278 3.726155 0.000000 14 H 5.959447 4.902795 2.238720 0.000000 15 S 6.142464 4.414400 3.029733 3.283238 0.000000 16 O 7.143528 5.464195 2.974038 2.774047 1.470541 17 O 6.615294 4.592520 3.728985 4.591237 1.468481 18 H 5.878020 5.588100 3.809793 1.845824 4.756420 19 H 4.685318 2.398753 1.846302 3.803834 3.245921 16 17 18 19 16 O 0.000000 17 O 2.519294 0.000000 18 H 4.401332 6.146914 0.000000 19 H 3.897767 3.342598 5.160305 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 -0.815677 -0.318723 0.685851 2 6 0 -1.345468 0.993884 0.211146 3 6 0 -2.677314 0.997961 -0.388924 4 6 0 -3.341224 -0.148742 -0.660462 5 6 0 -2.749734 -1.432277 -0.341091 6 6 0 -1.550479 -1.510238 0.283995 7 6 0 0.279080 -0.439408 1.486026 8 6 0 -0.628458 2.142217 0.256925 9 1 0 -3.101353 1.962756 -0.655290 10 1 0 -4.317354 -0.121245 -1.136346 11 1 0 -3.292122 -2.338925 -0.595183 12 1 0 -1.126290 -2.474921 0.550283 13 1 0 0.783592 0.416795 1.919428 14 1 0 0.399592 2.184115 0.599962 15 16 0 2.433445 -0.114769 -0.565468 16 8 0 2.904517 1.169135 -0.024939 17 8 0 3.236270 -1.313794 -0.292982 18 1 0 -1.061760 3.076000 -0.090007 19 1 0 0.629930 -1.419037 1.797205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8002782 0.5192982 0.4488835 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 640.9795766925 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000717 0.000021 -0.000582 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199366092 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000027395 0.000011118 0.000020582 2 6 0.000062970 -0.000016479 0.000023026 3 6 -0.000059830 0.000001036 -0.000024392 4 6 0.000013634 -0.000030654 0.000013804 5 6 0.000012705 0.000021885 0.000005889 6 6 -0.000032217 -0.000003146 -0.000020324 7 6 0.000003442 -0.000013902 0.000011176 8 6 -0.000014268 0.000042165 -0.000006369 9 1 0.000004894 -0.000000521 0.000004053 10 1 -0.000000727 -0.000000773 0.000000274 11 1 0.000002678 -0.000000500 -0.000004968 12 1 0.000003795 -0.000001177 -0.000003447 13 1 -0.000024216 0.000027878 0.000021216 14 1 0.000034102 -0.000004189 -0.000071978 15 16 -0.000077306 0.000052373 0.000011263 16 8 0.000041556 -0.000065084 0.000049565 17 8 0.000016527 -0.000015910 -0.000028088 18 1 -0.000004829 -0.000002683 0.000006821 19 1 -0.000010303 -0.000001436 -0.000008102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077306 RMS 0.000027515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060583 RMS 0.000016192 Search for a local minimum. Step number 32 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -6.53D-07 DEPred=-4.13D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.13D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00128 0.00209 0.01182 0.01342 Eigenvalues --- 0.01498 0.01573 0.01699 0.01777 0.01888 Eigenvalues --- 0.01931 0.02052 0.02091 0.02134 0.02178 Eigenvalues --- 0.02251 0.02478 0.02601 0.03730 0.05162 Eigenvalues --- 0.07613 0.15929 0.15965 0.15982 0.15998 Eigenvalues --- 0.16059 0.16074 0.18470 0.22009 0.22373 Eigenvalues --- 0.23064 0.24550 0.31640 0.33936 0.34323 Eigenvalues --- 0.34694 0.34788 0.34880 0.34914 0.34979 Eigenvalues --- 0.35417 0.35940 0.36019 0.36554 0.38851 Eigenvalues --- 0.53185 0.54517 0.54998 0.55454 0.65670 Eigenvalues --- 1.19204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.01370919D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.32125 4.82971 -3.01154 -2.07447 1.57755 Iteration 1 RMS(Cart)= 0.00772416 RMS(Int)= 0.00011368 Iteration 2 RMS(Cart)= 0.00014875 RMS(Int)= 0.00005838 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82131 0.00000 0.00004 0.00002 0.00011 2.82142 R2 2.75222 -0.00002 0.00009 -0.00001 0.00008 2.75230 R3 2.57262 0.00001 -0.00004 0.00002 0.00005 2.57267 R4 2.76050 -0.00004 0.00004 0.00000 0.00004 2.76054 R5 2.55977 0.00004 -0.00003 -0.00004 -0.00008 2.55969 R6 2.55598 0.00002 -0.00004 -0.00001 -0.00005 2.55593 R7 2.05415 0.00000 0.00001 0.00000 0.00001 2.05416 R8 2.73803 -0.00002 0.00003 0.00000 0.00004 2.73807 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.55988 0.00001 -0.00004 0.00001 -0.00002 2.55986 R11 2.05343 0.00000 0.00001 0.00000 0.00001 2.05343 R12 2.05404 0.00000 0.00001 0.00000 0.00001 2.05405 R13 2.04881 0.00000 0.00004 0.00002 0.00008 2.04889 R14 2.05242 0.00000 -0.00001 -0.00001 -0.00002 2.05240 R15 2.04956 0.00001 -0.00001 -0.00003 -0.00010 2.04946 R16 2.05282 0.00000 0.00001 -0.00001 0.00000 2.05282 R17 5.62012 -0.00003 0.00707 0.00674 0.01383 5.63394 R18 5.24219 0.00006 -0.01618 -0.00032 -0.01656 5.22563 R19 2.77892 -0.00006 0.00008 0.00001 0.00009 2.77901 R20 2.77503 0.00000 -0.00004 0.00002 -0.00002 2.77501 A1 2.04038 0.00001 -0.00006 -0.00003 -0.00011 2.04027 A2 2.15339 -0.00001 0.00016 0.00004 0.00027 2.15365 A3 2.08906 -0.00001 -0.00009 -0.00002 -0.00015 2.08892 A4 2.04497 0.00000 0.00003 0.00001 0.00006 2.04502 A5 2.14927 0.00000 -0.00005 -0.00005 -0.00013 2.14914 A6 2.08762 0.00000 0.00002 0.00004 0.00008 2.08769 A7 2.12660 0.00000 0.00006 0.00000 0.00006 2.12666 A8 2.04744 0.00001 -0.00008 0.00000 -0.00008 2.04736 A9 2.10808 -0.00001 0.00003 0.00000 0.00003 2.10810 A10 2.10180 0.00000 -0.00004 -0.00002 -0.00007 2.10174 A11 2.10314 0.00000 0.00005 0.00001 0.00006 2.10321 A12 2.07809 0.00000 0.00000 0.00001 0.00000 2.07810 A13 2.11076 0.00000 0.00002 0.00002 0.00005 2.11081 A14 2.07582 0.00000 -0.00001 -0.00001 -0.00002 2.07580 A15 2.09645 0.00000 -0.00001 -0.00001 -0.00002 2.09643 A16 2.12574 -0.00001 0.00006 0.00000 0.00007 2.12581 A17 2.05059 0.00000 -0.00002 0.00000 -0.00003 2.05056 A18 2.10554 0.00000 -0.00003 -0.00001 -0.00004 2.10550 A19 2.14023 0.00000 0.00017 -0.00006 0.00016 2.14039 A20 2.10382 0.00001 -0.00011 0.00005 -0.00008 2.10373 A21 2.03471 -0.00001 -0.00006 -0.00001 -0.00009 2.03462 A22 2.14739 0.00000 0.00007 -0.00011 -0.00019 2.14720 A23 2.10225 0.00000 -0.00013 0.00005 0.00000 2.10225 A24 2.03296 0.00000 0.00006 0.00005 0.00018 2.03315 A25 1.84448 0.00001 -0.00248 -0.00214 -0.00455 1.83993 A26 2.45048 -0.00001 -0.00539 -0.00236 -0.00782 2.44266 A27 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05960 A28 0.79725 -0.00001 0.00041 -0.00062 -0.00028 0.79696 A29 1.36024 0.00004 -0.00140 -0.00141 -0.00267 1.35758 A30 1.68403 0.00004 0.00732 0.00465 0.01180 1.69583 D1 0.19926 -0.00001 -0.00041 0.00007 -0.00034 0.19892 D2 -2.88664 -0.00001 -0.00041 0.00001 -0.00040 -2.88704 D3 -2.91338 0.00000 -0.00066 0.00005 -0.00062 -2.91400 D4 0.28390 -0.00001 -0.00065 -0.00001 -0.00067 0.28323 D5 -0.14565 0.00001 0.00033 -0.00008 0.00024 -0.14541 D6 3.05061 0.00001 0.00010 0.00004 0.00014 3.05075 D7 2.96811 0.00000 0.00057 -0.00006 0.00051 2.96863 D8 -0.11881 0.00000 0.00034 0.00006 0.00041 -0.11840 D9 0.11387 -0.00001 0.00016 -0.00004 0.00014 0.11401 D10 -3.13218 -0.00001 0.00013 -0.00021 -0.00005 -3.13223 D11 -2.99801 -0.00001 -0.00009 -0.00006 -0.00014 -2.99815 D12 0.03914 -0.00001 -0.00011 -0.00023 -0.00033 0.03880 D13 -0.14082 0.00001 0.00026 -0.00002 0.00025 -0.14057 D14 3.05003 0.00000 0.00024 -0.00005 0.00019 3.05022 D15 2.94714 0.00001 0.00026 0.00005 0.00029 2.94744 D16 -0.14519 0.00001 0.00023 0.00001 0.00024 -0.14495 D17 0.05029 -0.00001 -0.00012 0.00044 0.00029 0.05058 D18 -3.12908 0.00000 -0.00012 0.00001 -0.00015 -3.12923 D19 -3.03431 -0.00002 -0.00012 0.00038 0.00023 -3.03408 D20 0.06950 -0.00001 -0.00012 -0.00006 -0.00021 0.06930 D21 0.01612 0.00000 -0.00001 -0.00004 -0.00005 0.01606 D22 -3.10702 0.00000 0.00001 -0.00005 -0.00004 -3.10706 D23 3.10676 0.00001 0.00001 0.00000 0.00000 3.10676 D24 -0.01637 0.00000 0.00003 -0.00002 0.00001 -0.01636 D25 0.04864 0.00000 -0.00009 0.00003 -0.00006 0.04858 D26 -3.11184 0.00000 0.00005 -0.00004 0.00002 -3.11181 D27 -3.11115 0.00000 -0.00011 0.00004 -0.00007 -3.11122 D28 0.01156 0.00000 0.00003 -0.00002 0.00001 0.01157 D29 0.02141 0.00000 -0.00007 0.00004 -0.00003 0.02137 D30 3.10663 0.00000 0.00016 -0.00009 0.00007 3.10670 D31 -3.10108 0.00000 -0.00022 0.00010 -0.00012 -3.10120 D32 -0.01586 0.00000 0.00001 -0.00002 -0.00001 -0.01587 D33 -1.59677 -0.00002 0.00669 0.00172 0.00844 -1.58833 D34 1.64540 -0.00002 0.00672 0.00187 0.00862 1.65402 D35 1.06286 0.00001 0.00796 0.00191 0.00983 1.07268 D36 -2.04235 0.00000 0.00797 0.00233 0.01025 -2.03210 D37 1.78682 0.00002 0.00011 0.00071 0.00079 1.78761 D38 -0.16321 -0.00001 -0.01215 -0.00838 -0.02055 -0.18377 D39 -1.70141 0.00000 -0.00756 -0.00261 -0.01007 -1.71147 D40 -0.54766 0.00000 -0.01730 -0.01026 -0.02756 -0.57522 D41 -1.75736 0.00003 0.00674 0.00582 0.01227 -1.74510 D42 -2.49007 0.00005 0.00965 0.00915 0.01909 -2.47098 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.039647 0.001800 NO RMS Displacement 0.007709 0.001200 NO Predicted change in Energy=-3.379385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854214 -0.581847 -0.702229 2 6 0 1.061397 0.874686 -0.956646 3 6 0 2.351348 1.442182 -0.571999 4 6 0 3.261291 0.732691 0.133686 5 6 0 2.986337 -0.637288 0.517003 6 6 0 1.842678 -1.252292 0.131254 7 6 0 -0.176847 -1.295812 -1.231922 8 6 0 0.097838 1.682852 -1.459811 9 1 0 2.537731 2.480316 -0.834937 10 1 0 4.200755 1.186811 0.435732 11 1 0 3.722459 -1.175760 1.107714 12 1 0 1.656082 -2.290305 0.394279 13 1 0 -0.863486 -0.878905 -1.960110 14 1 0 -0.909162 1.340709 -1.672147 15 16 0 -2.360441 -0.485818 0.647607 16 8 0 -3.102822 0.277002 -0.367087 17 8 0 -2.872158 -1.809041 1.026595 18 1 0 0.299847 2.735141 -1.638534 19 1 0 -0.288106 -2.352883 -1.008767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493030 0.000000 3 C 2.520925 1.460814 0.000000 4 C 2.867191 2.459374 1.352540 0.000000 5 C 2.456736 2.857114 2.431734 1.448922 0.000000 6 C 1.456452 2.513556 2.830813 2.439801 1.354617 7 C 1.361399 2.513978 3.784690 4.219064 3.673980 8 C 2.504974 1.354531 2.434017 3.667352 4.199318 9 H 3.496953 2.184588 1.087013 2.125079 3.427600 10 H 3.952523 3.448435 2.121566 1.086300 2.192886 11 H 3.443175 3.942989 3.399265 2.191710 1.086631 12 H 2.182694 3.492251 3.917722 3.432654 2.125349 13 H 2.149651 2.790555 4.201125 4.898470 4.584278 14 H 2.783245 2.147608 3.442607 4.585127 4.886692 15 S 3.487877 4.016663 5.235034 5.775184 5.350518 16 O 4.063013 4.248003 5.581004 6.400029 6.220563 17 O 4.287270 5.158342 6.356962 6.699021 5.996220 18 H 3.490902 2.122787 2.649131 3.990077 4.820461 19 H 2.129655 3.498725 4.643275 4.839854 3.999153 6 7 8 9 10 6 C 0.000000 7 C 2.436930 0.000000 8 C 3.767098 2.999971 0.000000 9 H 3.917779 4.667512 2.641873 0.000000 10 H 3.406238 5.301687 4.546764 2.460366 0.000000 11 H 2.119647 4.548944 5.282208 4.306317 2.502413 12 H 1.086955 2.644461 4.653144 5.004708 4.308992 13 H 3.440428 1.084224 2.781554 4.911075 5.971078 14 H 4.189097 2.771520 1.084526 3.725680 5.529745 15 S 4.303524 2.992792 3.897112 5.915064 6.774354 16 O 5.200487 3.432639 3.662607 6.073658 7.403682 17 O 4.831282 3.553731 5.215018 7.150579 7.703917 18 H 4.627321 4.079356 1.086306 2.391407 4.681557 19 H 2.655408 1.086083 4.079161 5.601374 5.896260 11 12 13 14 15 11 H 0.000000 12 H 2.453795 0.000000 13 H 5.525446 3.726046 0.000000 14 H 5.959207 4.902535 2.238682 0.000000 15 S 6.139168 4.410534 3.032422 3.289935 0.000000 16 O 7.132322 5.460579 2.981354 2.765285 1.470588 17 O 6.625450 4.597434 3.717570 4.588844 1.468470 18 H 5.878035 5.588095 3.810260 1.845880 4.762159 19 H 4.685055 2.398400 1.846274 3.803736 3.244084 16 17 18 19 16 O 0.000000 17 O 2.519352 0.000000 18 H 4.386022 6.149319 0.000000 19 H 3.905211 3.334035 5.160454 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 -0.814895 -0.322035 0.684833 2 6 0 -1.345911 0.992362 0.216302 3 6 0 -2.677595 0.998060 -0.384166 4 6 0 -3.340470 -0.147884 -0.661245 5 6 0 -2.747916 -1.432383 -0.347692 6 6 0 -1.548737 -1.512255 0.277271 7 6 0 0.280140 -0.445867 1.484190 8 6 0 -0.630000 2.141081 0.267979 9 1 0 -3.102344 1.963757 -0.646112 10 1 0 -4.316495 -0.119032 -1.137262 11 1 0 -3.289444 -2.338308 -0.606176 12 1 0 -1.123797 -2.477838 0.539082 13 1 0 0.784281 0.408487 1.921754 14 1 0 0.397912 2.181993 0.611376 15 16 0 2.433878 -0.117610 -0.567752 16 8 0 2.890072 1.178334 -0.043305 17 8 0 3.246499 -1.304974 -0.274121 18 1 0 -1.063986 3.076128 -0.074663 19 1 0 0.631565 -1.426780 1.790600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8002450 0.5195722 0.4490165 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 641.0231638849 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= 5.14D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000712 0.000027 -0.000552 Ang= -0.10 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) = -858.199366384 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034975 0.000026735 0.000040489 2 6 0.000076995 -0.000057568 0.000029424 3 6 -0.000088329 0.000009365 -0.000042696 4 6 0.000021745 -0.000053368 0.000025852 5 6 0.000024657 0.000035100 0.000007746 6 6 -0.000049848 -0.000004219 -0.000034618 7 6 0.000016584 -0.000004554 0.000018934 8 6 0.000001752 0.000044987 -0.000021945 9 1 0.000007326 -0.000001483 0.000005208 10 1 -0.000001323 0.000000296 -0.000000183 11 1 0.000002787 -0.000001149 -0.000006407 12 1 0.000005567 -0.000001876 -0.000004247 13 1 -0.000018454 0.000041004 0.000042208 14 1 0.000018614 0.000019784 -0.000081640 15 16 -0.000087016 0.000094862 -0.000045481 16 8 0.000059207 -0.000099998 0.000087450 17 8 0.000001340 -0.000045254 -0.000015425 18 1 -0.000010769 -0.000000582 0.000006234 19 1 -0.000015811 -0.000002082 -0.000010902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099998 RMS 0.000039770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110532 RMS 0.000023302 Search for a local minimum. Step number 33 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.92D-07 DEPred=-3.38D-07 R= 8.63D-01 Trust test= 8.63D-01 RLast= 5.33D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00122 0.00195 0.01049 0.01248 Eigenvalues --- 0.01399 0.01536 0.01696 0.01766 0.01882 Eigenvalues --- 0.02006 0.02037 0.02056 0.02157 0.02165 Eigenvalues --- 0.02240 0.02486 0.02589 0.03608 0.04918 Eigenvalues --- 0.07739 0.15918 0.15961 0.15982 0.15997 Eigenvalues --- 0.16050 0.16062 0.18434 0.22011 0.22345 Eigenvalues --- 0.23062 0.24529 0.31608 0.33929 0.34323 Eigenvalues --- 0.34695 0.34788 0.34881 0.34914 0.34977 Eigenvalues --- 0.35359 0.35930 0.36014 0.36394 0.38870 Eigenvalues --- 0.53192 0.54542 0.55030 0.55281 0.65681 Eigenvalues --- 1.19042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.71169289D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.68025 8.53432 -6.93653 -1.78420 2.86667 Iteration 1 RMS(Cart)= 0.01602504 RMS(Int)= 0.00038956 Iteration 2 RMS(Cart)= 0.00053788 RMS(Int)= 0.00013318 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82142 -0.00003 0.00004 0.00000 0.00013 2.82155 R2 2.75230 -0.00004 0.00001 0.00001 0.00002 2.75232 R3 2.57267 -0.00001 -0.00003 0.00004 0.00011 2.57278 R4 2.76054 -0.00006 -0.00004 0.00001 -0.00003 2.76051 R5 2.55969 0.00006 -0.00001 -0.00004 -0.00006 2.55963 R6 2.55593 0.00004 0.00000 -0.00001 -0.00002 2.55591 R7 2.05416 0.00000 0.00001 0.00000 0.00000 2.05416 R8 2.73807 -0.00003 -0.00002 -0.00001 -0.00002 2.73804 R9 2.05281 0.00000 0.00000 0.00000 -0.00001 2.05280 R10 2.55986 0.00002 0.00000 0.00000 0.00000 2.55986 R11 2.05343 0.00000 0.00001 0.00000 0.00001 2.05344 R12 2.05405 0.00000 0.00002 0.00000 0.00001 2.05406 R13 2.04889 0.00000 0.00004 0.00006 0.00011 2.04900 R14 2.05240 0.00000 -0.00004 -0.00002 -0.00006 2.05234 R15 2.04946 0.00003 -0.00001 -0.00003 -0.00014 2.04932 R16 2.05282 0.00000 -0.00002 0.00000 -0.00002 2.05280 R17 5.63394 -0.00004 0.01036 0.01215 0.02254 5.65648 R18 5.22563 0.00007 -0.01191 0.00571 -0.00629 5.21934 R19 2.77901 -0.00011 0.00003 -0.00003 0.00000 2.77900 R20 2.77501 0.00004 0.00002 0.00001 0.00003 2.77504 A1 2.04027 0.00002 -0.00001 0.00000 -0.00006 2.04021 A2 2.15365 -0.00002 0.00016 0.00008 0.00034 2.15399 A3 2.08892 -0.00001 -0.00015 -0.00007 -0.00027 2.08864 A4 2.04502 0.00000 0.00004 0.00005 0.00012 2.04514 A5 2.14914 0.00000 -0.00002 -0.00003 -0.00012 2.14902 A6 2.08769 0.00000 0.00000 -0.00001 0.00003 2.08772 A7 2.12666 0.00000 0.00012 0.00003 0.00014 2.12680 A8 2.04736 0.00001 -0.00007 -0.00003 -0.00010 2.04726 A9 2.10810 -0.00001 -0.00005 0.00002 -0.00003 2.10808 A10 2.10174 0.00000 -0.00008 -0.00002 -0.00009 2.10164 A11 2.10321 0.00000 0.00004 0.00003 0.00007 2.10327 A12 2.07810 0.00000 0.00003 -0.00001 0.00003 2.07812 A13 2.11081 -0.00001 0.00002 0.00002 0.00005 2.11086 A14 2.07580 0.00000 0.00000 -0.00001 -0.00002 2.07578 A15 2.09643 0.00001 -0.00002 -0.00001 -0.00003 2.09640 A16 2.12581 -0.00001 0.00009 0.00003 0.00014 2.12595 A17 2.05056 0.00001 -0.00003 -0.00001 -0.00005 2.05052 A18 2.10550 0.00000 -0.00006 -0.00001 -0.00007 2.10543 A19 2.14039 0.00000 -0.00010 0.00008 0.00001 2.14040 A20 2.10373 0.00002 0.00012 -0.00001 0.00010 2.10383 A21 2.03462 -0.00002 -0.00006 -0.00008 -0.00016 2.03446 A22 2.14720 -0.00001 -0.00007 -0.00001 -0.00035 2.14685 A23 2.10225 0.00001 -0.00005 0.00003 0.00011 2.10236 A24 2.03315 -0.00001 0.00010 -0.00002 0.00022 2.03336 A25 1.83993 0.00003 -0.00485 -0.00405 -0.00877 1.83116 A26 2.44266 0.00000 -0.00904 -0.00642 -0.01554 2.42712 A27 2.05960 -0.00001 0.00010 0.00000 0.00009 2.05970 A28 0.79696 -0.00002 -0.00055 -0.00171 -0.00234 0.79463 A29 1.35758 0.00002 -0.00343 -0.00307 -0.00604 1.35154 A30 1.69583 0.00005 0.01751 0.00490 0.02193 1.71776 D1 0.19892 -0.00001 -0.00120 -0.00064 -0.00185 0.19707 D2 -2.88704 -0.00002 -0.00158 -0.00073 -0.00229 -2.88933 D3 -2.91400 0.00000 -0.00105 -0.00094 -0.00204 -2.91603 D4 0.28323 -0.00001 -0.00144 -0.00102 -0.00247 0.28076 D5 -0.14541 0.00001 0.00088 0.00044 0.00131 -0.14410 D6 3.05075 0.00001 0.00070 0.00028 0.00097 3.05173 D7 2.96863 0.00000 0.00074 0.00072 0.00150 2.97012 D8 -0.11840 0.00000 0.00056 0.00057 0.00116 -0.11724 D9 0.11401 -0.00001 -0.00039 0.00016 -0.00017 0.11383 D10 -3.13223 -0.00002 -0.00087 -0.00003 -0.00083 -3.13306 D11 -2.99815 0.00000 -0.00024 -0.00014 -0.00037 -2.99851 D12 0.03880 -0.00001 -0.00072 -0.00033 -0.00103 0.03778 D13 -0.14057 0.00001 0.00082 0.00048 0.00132 -0.13926 D14 3.05022 0.00000 0.00062 0.00034 0.00097 3.05119 D15 2.94744 0.00001 0.00119 0.00056 0.00173 2.94917 D16 -0.14495 0.00001 0.00099 0.00042 0.00138 -0.14357 D17 0.05058 -0.00001 0.00043 -0.00015 0.00017 0.05075 D18 -3.12923 -0.00001 -0.00027 -0.00013 -0.00048 -3.12971 D19 -3.03408 -0.00002 0.00003 -0.00024 -0.00028 -3.03435 D20 0.06930 -0.00001 -0.00067 -0.00021 -0.00093 0.06836 D21 0.01606 0.00000 -0.00006 -0.00008 -0.00016 0.01590 D22 -3.10706 0.00000 -0.00014 -0.00012 -0.00026 -3.10732 D23 3.10676 0.00001 0.00014 0.00007 0.00020 3.10696 D24 -0.01636 0.00000 0.00007 0.00003 0.00010 -0.01626 D25 0.04858 0.00000 -0.00031 -0.00016 -0.00048 0.04810 D26 -3.11181 -0.00001 -0.00025 -0.00006 -0.00031 -3.11212 D27 -3.11122 0.00000 -0.00024 -0.00013 -0.00038 -3.11160 D28 0.01157 0.00000 -0.00018 -0.00003 -0.00021 0.01136 D29 0.02137 0.00000 -0.00012 -0.00003 -0.00014 0.02124 D30 3.10670 0.00000 0.00006 0.00013 0.00021 3.10691 D31 -3.10120 0.00000 -0.00018 -0.00013 -0.00031 -3.10151 D32 -0.01587 0.00000 0.00001 0.00003 0.00004 -0.01583 D33 -1.58833 -0.00004 0.00737 0.00229 0.00977 -1.57857 D34 1.65402 -0.00003 0.00783 0.00246 0.01039 1.66441 D35 1.07268 0.00000 0.00821 0.00385 0.01193 1.08461 D36 -2.03210 -0.00001 0.00888 0.00382 0.01256 -2.01954 D37 1.78761 0.00004 0.00225 0.00216 0.00433 1.79194 D38 -0.18377 -0.00002 -0.02839 -0.01004 -0.03848 -0.22225 D39 -1.71147 0.00002 -0.00904 -0.00455 -0.01337 -1.72484 D40 -0.57522 -0.00001 -0.03362 -0.01578 -0.04946 -0.62467 D41 -1.74510 0.00002 0.01801 0.00790 0.02527 -1.71983 D42 -2.47098 0.00006 0.02737 0.01342 0.04143 -2.42955 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.087263 0.001800 NO RMS Displacement 0.015968 0.001200 NO Predicted change in Energy=-1.185808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853362 -0.580421 -0.699796 2 6 0 1.062296 0.875086 -0.959010 3 6 0 2.352565 1.442619 -0.575553 4 6 0 3.262121 0.734296 0.131784 5 6 0 2.986254 -0.634569 0.518363 6 6 0 1.841934 -1.249592 0.134605 7 6 0 -0.179345 -1.294941 -1.225673 8 6 0 0.099993 1.682346 -1.465934 9 1 0 2.539661 2.479948 -0.841154 10 1 0 4.201931 1.188488 0.432628 11 1 0 3.722172 -1.172216 1.110087 12 1 0 1.654663 -2.286803 0.400326 13 1 0 -0.866692 -0.879558 -1.954151 14 1 0 -0.906983 1.340083 -1.677814 15 16 0 -2.361540 -0.504124 0.659652 16 8 0 -3.085564 0.305475 -0.331793 17 8 0 -2.889590 -1.836311 0.980418 18 1 0 0.302872 2.733932 -1.647726 19 1 0 -0.291155 -2.351298 -0.999576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493100 0.000000 3 C 2.521059 1.460797 0.000000 4 C 2.867426 2.459448 1.352530 0.000000 5 C 2.456841 2.857149 2.431650 1.448910 0.000000 6 C 1.456464 2.513580 2.830736 2.439827 1.354619 7 C 1.361458 2.514318 3.785163 4.219500 3.674066 8 C 2.504925 1.354500 2.433995 3.667500 4.199527 9 H 3.497063 2.184509 1.087015 2.125055 3.427528 10 H 3.952763 3.448504 2.121595 1.086296 2.192888 11 H 3.443249 3.943037 3.399200 2.191692 1.086636 12 H 2.182680 3.492311 3.917652 3.432649 2.125310 13 H 2.149762 2.791071 4.201982 4.899260 4.584598 14 H 2.782745 2.147315 3.442405 4.585091 4.886689 15 S 3.491349 4.030501 5.247697 5.782551 5.351250 16 O 4.054057 4.233509 5.561094 6.379021 6.202694 17 O 4.290696 5.170151 6.375941 6.720994 6.015249 18 H 3.490924 2.122820 2.649205 3.990282 4.820713 19 H 2.129740 3.499004 4.643582 4.840108 3.999088 6 7 8 9 10 6 C 0.000000 7 C 2.436797 0.000000 8 C 3.767273 2.999998 0.000000 9 H 3.917704 4.668044 2.641685 0.000000 10 H 3.406265 5.302165 4.546903 2.460393 0.000000 11 H 2.119634 4.548919 5.282479 4.306272 2.502407 12 H 1.086961 2.644097 4.653394 5.004639 4.308975 13 H 3.440419 1.084283 2.781400 4.912055 5.971974 14 H 4.189012 2.770783 1.084453 3.725406 5.529733 15 S 4.301231 2.990287 3.918917 5.931178 6.782007 16 O 5.188063 3.436053 3.651003 6.052350 7.380490 17 O 4.842206 3.536290 5.225246 7.171121 7.729111 18 H 4.627513 4.079519 1.086297 2.391294 4.681765 19 H 2.655220 1.086053 4.079310 5.601746 5.896534 11 12 13 14 15 11 H 0.000000 12 H 2.453703 0.000000 13 H 5.525656 3.725740 0.000000 14 H 5.959288 4.902551 2.237138 0.000000 15 S 6.136839 4.401714 3.034384 3.313695 0.000000 16 O 7.113920 5.452124 2.993282 2.761956 1.470586 17 O 6.646294 4.603226 3.690418 4.591993 1.468486 18 H 5.878361 5.588349 3.810392 1.845934 4.786239 19 H 4.684838 2.397936 1.846206 3.803359 3.232891 16 17 18 19 16 O 0.000000 17 O 2.519435 0.000000 18 H 4.371565 6.163285 0.000000 19 H 3.913195 3.307181 5.160672 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 -0.813360 -0.326438 0.680211 2 6 0 -1.351436 0.989848 0.225006 3 6 0 -2.683885 0.994958 -0.373726 4 6 0 -3.342384 -0.151300 -0.659748 5 6 0 -2.743954 -1.435899 -0.358042 6 6 0 -1.543310 -1.516094 0.264063 7 6 0 0.284658 -0.453143 1.475114 8 6 0 -0.641152 2.141489 0.287365 9 1 0 -3.113119 1.961091 -0.626604 10 1 0 -4.319232 -0.122489 -1.134066 11 1 0 -3.282153 -2.341861 -0.623282 12 1 0 -1.113919 -2.482139 0.516778 13 1 0 0.786863 0.399263 1.918808 14 1 0 0.386830 2.183684 0.630163 15 16 0 2.439431 -0.123390 -0.571842 16 8 0 2.865905 1.195946 -0.081847 17 8 0 3.268095 -1.286725 -0.230638 18 1 0 -1.079771 3.077686 -0.046088 19 1 0 0.640540 -1.435286 1.772193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8019358 0.5191219 0.4483461 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 640.9273611452 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= 5.13D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000514 0.000027 -0.001534 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) = -858.199369539 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000031087 0.000034311 0.000043890 2 6 0.000059500 -0.000081097 0.000028807 3 6 -0.000094471 0.000015498 -0.000045826 4 6 0.000023476 -0.000061250 0.000029516 5 6 0.000029174 0.000039697 0.000009461 6 6 -0.000057207 0.000000087 -0.000037089 7 6 0.000032124 0.000005950 0.000021414 8 6 0.000024481 0.000016913 -0.000025996 9 1 0.000008038 -0.000001832 0.000005222 10 1 -0.000000927 0.000001782 -0.000000789 11 1 0.000002973 -0.000002360 -0.000007113 12 1 0.000006497 -0.000002964 -0.000004648 13 1 -0.000013597 0.000042973 0.000063352 14 1 -0.000012309 0.000052687 -0.000079288 15 16 -0.000056120 0.000119343 -0.000078852 16 8 0.000065094 -0.000083334 0.000079610 17 8 -0.000023478 -0.000093198 0.000010355 18 1 -0.000012386 -0.000001323 0.000002822 19 1 -0.000011949 -0.000001882 -0.000014848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119343 RMS 0.000043570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099254 RMS 0.000026099 Search for a local minimum. Step number 34 out of a maximum of 102 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -3.16D-06 DEPred=-1.19D-06 R= 2.66D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 2.8528D+00 2.7510D-01 Trust test= 2.66D+00 RLast= 9.17D-02 DXMaxT set to 1.70D+00 ITU= 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.27518 0.00000 0.00172 0.00295 0.00320 Eigenvalues --- 0.01233 0.01406 0.01530 0.01699 0.01771 Eigenvalues --- 0.01865 0.02007 0.02052 0.02101 0.02152 Eigenvalues --- 0.02221 0.02330 0.02577 0.02959 0.03763 Eigenvalues --- 0.06331 0.15852 0.15894 0.15970 0.15984 Eigenvalues --- 0.16001 0.16062 0.18392 0.21957 0.22186 Eigenvalues --- 0.22332 0.24441 0.30397 0.33854 0.34288 Eigenvalues --- 0.34636 0.34785 0.34854 0.34914 0.34933 Eigenvalues --- 0.35008 0.35897 0.36004 0.36084 0.37573 Eigenvalues --- 0.50658 0.53202 0.54521 0.54624 0.57975 Eigenvalues --- 1.13256 Eigenvalue 2 is 1.22D-06 Eigenvector: D40 D42 D38 D41 R17 1 -0.53966 0.45653 -0.41747 0.27305 0.24693 A30 A26 D39 D36 D35 1 0.23631 -0.17522 -0.14428 0.13476 0.12857 Use linear search instead of GDIIS. RFO step: Lambda=-2.75184364D-01 EMin=-2.75184336D-01 I= 1 Eig= -2.75D-01 Dot1= -4.97D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.97D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.49D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11044093 RMS(Int)= 0.01215897 Iteration 2 RMS(Cart)= 0.01735658 RMS(Int)= 0.00297736 Iteration 3 RMS(Cart)= 0.00040289 RMS(Int)= 0.00296142 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00296142 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00296142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82155 -0.00005 0.00000 -0.08762 -0.08509 2.73646 R2 2.75232 -0.00004 0.00000 -0.02361 -0.02349 2.72883 R3 2.57278 -0.00003 0.00000 -0.06714 -0.06605 2.50673 R4 2.76051 -0.00005 0.00000 0.00305 0.00303 2.76354 R5 2.55963 0.00005 0.00000 -0.01857 -0.01691 2.54272 R6 2.55591 0.00005 0.00000 0.01591 0.01577 2.57168 R7 2.05416 0.00000 0.00000 -0.00125 -0.00125 2.05291 R8 2.73804 -0.00004 0.00000 -0.01849 -0.01862 2.71942 R9 2.05280 0.00000 0.00000 0.00302 0.00302 2.05582 R10 2.55986 0.00002 0.00000 0.00630 0.00630 2.56616 R11 2.05344 0.00000 0.00000 0.00114 0.00114 2.05458 R12 2.05406 0.00000 0.00000 0.00352 0.00352 2.05758 R13 2.04900 0.00000 0.00000 -0.01446 -0.01573 2.03327 R14 2.05234 0.00000 0.00000 -0.00728 -0.00728 2.04506 R15 2.04932 0.00003 0.00000 0.00954 0.00920 2.05852 R16 2.05280 0.00000 0.00000 -0.00035 -0.00035 2.05245 R17 5.65648 -0.00004 0.00000 -0.02187 -0.02286 5.63362 R18 5.21934 0.00005 0.00000 -0.14477 -0.14568 5.07366 R19 2.77900 -0.00010 0.00000 0.06492 0.06492 2.84392 R20 2.77504 0.00010 0.00000 0.14837 0.14837 2.92341 A1 2.04021 0.00003 0.00000 0.02765 0.02737 2.06757 A2 2.15399 -0.00003 0.00000 -0.04933 -0.04781 2.10617 A3 2.08864 0.00000 0.00000 0.02126 0.01988 2.10852 A4 2.04514 0.00000 0.00000 -0.01228 -0.01290 2.03224 A5 2.14902 0.00002 0.00000 0.08238 0.08461 2.23363 A6 2.08772 -0.00001 0.00000 -0.07012 -0.07173 2.01600 A7 2.12680 0.00000 0.00000 0.00677 0.00692 2.13372 A8 2.04726 0.00001 0.00000 0.00108 0.00098 2.04824 A9 2.10808 -0.00001 0.00000 -0.00740 -0.00751 2.10057 A10 2.10164 0.00000 0.00000 -0.00509 -0.00505 2.09660 A11 2.10327 0.00000 0.00000 -0.00626 -0.00630 2.09698 A12 2.07812 0.00000 0.00000 0.01147 0.01144 2.08956 A13 2.11086 -0.00001 0.00000 -0.01983 -0.01965 2.09121 A14 2.07578 0.00001 0.00000 0.01678 0.01668 2.09246 A15 2.09640 0.00001 0.00000 0.00293 0.00282 2.09922 A16 2.12595 -0.00001 0.00000 0.00497 0.00538 2.13133 A17 2.05052 0.00001 0.00000 -0.00006 -0.00027 2.05025 A18 2.10543 0.00000 0.00000 -0.00531 -0.00555 2.09988 A19 2.14040 -0.00001 0.00000 -0.05045 -0.05234 2.08807 A20 2.10383 0.00002 0.00000 0.02248 0.02331 2.12714 A21 2.03446 -0.00001 0.00000 0.02695 0.02784 2.06230 A22 2.14685 0.00000 0.00000 0.07361 0.07303 2.21988 A23 2.10236 0.00001 0.00000 -0.01883 -0.01869 2.08367 A24 2.03336 -0.00001 0.00000 -0.05572 -0.05564 1.97772 A25 1.83116 0.00004 0.00000 0.08474 0.08568 1.91684 A26 2.42712 -0.00001 0.00000 -0.02892 -0.03427 2.39284 A27 2.05970 0.00001 0.00000 0.06190 0.06190 2.12159 A28 0.79463 -0.00002 0.00000 0.01602 0.02131 0.81593 A29 1.35154 0.00000 0.00000 -0.21905 -0.21095 1.14059 A30 1.71776 0.00005 0.00000 0.02148 0.00863 1.72639 D1 0.19707 -0.00001 0.00000 -0.01308 -0.01279 0.18428 D2 -2.88933 -0.00002 0.00000 -0.01035 -0.00982 -2.89914 D3 -2.91603 0.00000 0.00000 0.00367 0.00430 -2.91173 D4 0.28076 -0.00001 0.00000 0.00640 0.00727 0.28803 D5 -0.14410 0.00001 0.00000 0.00592 0.00592 -0.13818 D6 3.05173 0.00001 0.00000 0.01441 0.01467 3.06639 D7 2.97012 0.00000 0.00000 -0.01140 -0.01236 2.95777 D8 -0.11724 0.00000 0.00000 -0.00291 -0.00361 -0.12085 D9 0.11383 -0.00002 0.00000 -0.03516 -0.03457 0.07927 D10 -3.13306 -0.00002 0.00000 -0.04532 -0.04574 3.10438 D11 -2.99851 -0.00001 0.00000 -0.01802 -0.01716 -3.01567 D12 0.03778 -0.00001 0.00000 -0.02818 -0.02833 0.00945 D13 -0.13926 0.00001 0.00000 0.01152 0.01118 -0.12808 D14 3.05119 0.00000 0.00000 0.00128 0.00116 3.05235 D15 2.94917 0.00002 0.00000 0.01387 0.01355 2.96272 D16 -0.14357 0.00001 0.00000 0.00363 0.00353 -0.14004 D17 0.05075 -0.00001 0.00000 0.00723 0.00845 0.05921 D18 -3.12971 -0.00001 0.00000 -0.02409 -0.02385 3.12962 D19 -3.03435 -0.00002 0.00000 0.00813 0.00968 -3.02467 D20 0.06836 -0.00002 0.00000 -0.02319 -0.02262 0.04574 D21 0.01590 0.00000 0.00000 -0.00209 -0.00197 0.01393 D22 -3.10732 -0.00001 0.00000 -0.00983 -0.00960 -3.11692 D23 3.10696 0.00001 0.00000 0.00875 0.00859 3.11555 D24 -0.01626 0.00000 0.00000 0.00101 0.00096 -0.01530 D25 0.04810 -0.00001 0.00000 -0.00514 -0.00490 0.04320 D26 -3.11212 -0.00001 0.00000 -0.01243 -0.01242 -3.12454 D27 -3.11160 0.00000 0.00000 0.00231 0.00251 -3.10909 D28 0.01136 0.00000 0.00000 -0.00498 -0.00500 0.00636 D29 0.02124 0.00000 0.00000 -0.00047 -0.00053 0.02071 D30 3.10691 0.00000 0.00000 -0.00905 -0.00935 3.09757 D31 -3.10151 0.00000 0.00000 0.00676 0.00687 -3.09464 D32 -0.01583 0.00000 0.00000 -0.00182 -0.00195 -0.01778 D33 -1.57857 -0.00004 0.00000 0.01209 0.01060 -1.56797 D34 1.66441 -0.00003 0.00000 0.02190 0.02139 1.68580 D35 1.08461 -0.00002 0.00000 -0.12799 -0.12767 0.95694 D36 -2.01954 -0.00002 0.00000 -0.09845 -0.09759 -2.11713 D37 1.79194 0.00005 0.00000 0.09411 0.09135 1.88329 D38 -0.22225 -0.00004 0.00000 -0.18949 -0.19377 -0.41602 D39 -1.72484 0.00005 0.00000 0.22398 0.21998 -1.50486 D40 -0.62467 -0.00003 0.00000 -0.13046 -0.12357 -0.74824 D41 -1.71983 -0.00001 0.00000 -0.21954 -0.23341 -1.95324 D42 -2.42955 0.00004 0.00000 -0.12008 -0.10620 -2.53575 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.438502 0.001800 NO RMS Displacement 0.119951 0.001200 NO Predicted change in Energy=-4.924103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863833 -0.593191 -0.620048 2 6 0 1.021581 0.811680 -0.933686 3 6 0 2.318354 1.408213 -0.615650 4 6 0 3.277640 0.734647 0.075773 5 6 0 3.041871 -0.617942 0.506814 6 6 0 1.879401 -1.238339 0.178473 7 6 0 -0.162947 -1.282543 -1.099767 8 6 0 0.099931 1.658253 -1.428039 9 1 0 2.482927 2.437454 -0.921828 10 1 0 4.221908 1.219721 0.313633 11 1 0 3.804709 -1.146992 1.072737 12 1 0 1.709679 -2.274956 0.465110 13 1 0 -0.844856 -0.812660 -1.786719 14 1 0 -0.948353 1.444081 -1.632624 15 16 0 -2.381273 -0.634679 0.453313 16 8 0 -3.061614 0.490682 -0.278495 17 8 0 -3.110792 -1.966576 0.748372 18 1 0 0.368509 2.696171 -1.601912 19 1 0 -0.281553 -2.340586 -0.905775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448072 0.000000 3 C 2.474119 1.462402 0.000000 4 C 2.841441 2.472801 1.360877 0.000000 5 C 2.452403 2.863639 2.426665 1.439055 0.000000 6 C 1.444033 2.485021 2.797776 2.420391 1.357953 7 C 1.326505 2.411734 3.692072 4.157955 3.646047 8 C 2.511054 1.345552 2.375688 3.634877 4.192818 9 H 3.449253 2.186050 1.086354 2.127516 3.418900 10 H 3.928750 3.458959 2.126644 1.087895 2.192444 11 H 3.438164 3.950688 3.404259 2.193697 1.087238 12 H 2.172869 3.457952 3.886420 3.415816 2.126540 13 H 2.080602 2.617198 4.038511 4.781004 4.517173 14 H 2.908574 2.183823 3.421533 4.613126 4.975039 15 S 3.418265 3.949068 5.234747 5.834457 5.423434 16 O 4.086633 4.147867 5.468052 6.353831 6.252862 17 O 4.422262 5.255904 6.536465 6.968576 6.303366 18 H 3.468328 2.103411 2.536423 3.889119 4.751519 19 H 2.108776 3.411116 4.571343 4.805034 4.001007 6 7 8 9 10 6 C 0.000000 7 C 2.409780 0.000000 8 C 3.760006 2.970715 0.000000 9 H 3.884116 4.568445 2.557748 0.000000 10 H 3.398186 5.242708 4.496267 2.456275 0.000000 11 H 2.124821 4.525533 5.277183 4.309716 2.520243 12 H 1.088825 2.634474 4.652466 4.972757 4.306624 13 H 3.385965 1.075961 2.669585 4.731323 5.849285 14 H 4.297865 2.887088 1.089322 3.642211 5.529000 15 S 4.311994 2.784377 3.866962 5.915189 6.860052 16 O 5.254709 3.495867 3.560905 5.911492 7.343828 17 O 5.075150 3.545886 5.308945 7.312643 8.006870 18 H 4.575253 4.045338 1.086112 2.236116 4.549494 19 H 2.657116 1.082199 4.050803 5.520170 5.868893 11 12 13 14 15 11 H 0.000000 12 H 2.455742 0.000000 13 H 5.468704 3.706034 0.000000 14 H 6.051796 5.029598 2.264362 0.000000 15 S 6.237991 4.407555 2.722131 3.275002 0.000000 16 O 7.187086 5.564795 2.981184 2.684867 1.504939 17 O 6.971448 4.838623 3.590637 4.688056 1.547000 18 H 5.807850 5.548281 3.717297 1.817359 4.783284 19 H 4.694328 2.418395 1.851467 3.911092 3.027551 16 17 18 19 16 O 0.000000 17 O 2.663642 0.000000 18 H 4.287349 6.274598 0.000000 19 H 4.017250 3.298587 5.126022 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 -0.816940 -0.400234 0.572725 2 6 0 -1.299969 0.930044 0.266204 3 6 0 -2.664491 1.024104 -0.251338 4 6 0 -3.395365 -0.076816 -0.576582 5 6 0 -2.838106 -1.391779 -0.399904 6 6 0 -1.599929 -1.533546 0.139407 7 6 0 0.291721 -0.571202 1.280720 8 6 0 -0.626957 2.092824 0.340429 9 1 0 -3.072312 2.019085 -0.405812 10 1 0 -4.399416 0.033697 -0.980544 11 1 0 -3.419411 -2.268131 -0.675906 12 1 0 -1.187107 -2.525726 0.314615 13 1 0 0.797156 0.284606 1.692810 14 1 0 0.422431 2.230949 0.597972 15 16 0 2.437198 -0.133504 -0.439194 16 8 0 2.795670 1.317501 -0.263340 17 8 0 3.459186 -1.259970 -0.156664 18 1 0 -1.126983 3.016575 0.064213 19 1 0 0.651845 -1.555603 1.549829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8948796 0.5140982 0.4377754 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 640.8365652166 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.016986 -0.000883 -0.000340 Ang= -1.95 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) = -858.183803378 A.U. after 18 cycles NFock= 18 Conv=0.26D-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 0.017222631 0.001183632 0.010799111 2 6 0.022010536 0.025343262 0.003889959 3 6 0.010056732 -0.003817845 0.005008818 4 6 -0.002207586 0.009425524 -0.004962936 5 6 -0.003864218 -0.004303715 -0.000407536 6 6 0.007363862 -0.005959993 0.005386994 7 6 -0.027831803 -0.022544873 -0.012919498 8 6 -0.017820825 0.008620307 -0.006128956 9 1 0.000202223 0.000062171 0.000312771 10 1 -0.000937546 -0.000726223 0.000151223 11 1 -0.000408539 0.000740709 -0.000073399 12 1 -0.000350064 0.001273235 -0.000328454 13 1 -0.004217934 -0.002530929 -0.007099945 14 1 0.003410840 -0.005486455 0.001628131 15 16 -0.036819235 -0.027988172 0.013554923 16 8 0.008511233 -0.031021568 0.011748194 17 8 0.025940510 0.060165530 -0.020092464 18 1 0.001580684 -0.000106728 -0.000411497 19 1 -0.001841503 -0.002327870 -0.000055440 ------------------------------------------------------------------- Cartesian Forces: Max 0.060165530 RMS 0.014614320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067865295 RMS 0.010487700 Search for a local minimum. Step number 35 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 34 ITU= 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99844. Iteration 1 RMS(Cart)= 0.11546082 RMS(Int)= 0.01194120 Iteration 2 RMS(Cart)= 0.01447277 RMS(Int)= 0.00026608 Iteration 3 RMS(Cart)= 0.00020985 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73646 0.02563 0.08496 0.00000 0.08495 2.82141 R2 2.72883 0.00608 0.02345 0.00000 0.02345 2.75228 R3 2.50673 0.04231 0.06595 0.00000 0.06595 2.57268 R4 2.76354 0.00398 -0.00303 0.00000 -0.00303 2.76051 R5 2.54272 0.01540 0.01688 0.00000 0.01688 2.55960 R6 2.57168 -0.00665 -0.01575 0.00000 -0.01575 2.55594 R7 2.05291 0.00000 0.00125 0.00000 0.00125 2.05416 R8 2.71942 0.00699 0.01859 0.00000 0.01859 2.73801 R9 2.05582 -0.00110 -0.00302 0.00000 -0.00302 2.05281 R10 2.56616 -0.00073 -0.00629 0.00000 -0.00629 2.55987 R11 2.05458 -0.00069 -0.00114 0.00000 -0.00114 2.05345 R12 2.05758 -0.00124 -0.00352 0.00000 -0.00352 2.05406 R13 2.03327 0.00175 0.01570 0.00000 0.01570 2.04898 R14 2.04506 0.00247 0.00727 0.00000 0.00727 2.05233 R15 2.05852 0.00272 -0.00919 0.00000 -0.00919 2.04933 R16 2.05245 0.00036 0.00035 0.00000 0.00035 2.05280 R17 5.63362 0.00195 0.02283 0.00000 0.02283 5.65645 R18 5.07366 0.00415 0.14545 0.00000 0.14545 5.21911 R19 2.84392 -0.03216 -0.06482 0.00000 -0.06482 2.77911 R20 2.92341 -0.06787 -0.14814 0.00000 -0.14814 2.77527 A1 2.06757 -0.00509 -0.02732 0.00000 -0.02732 2.04025 A2 2.10617 0.00444 0.04774 0.00000 0.04774 2.15391 A3 2.10852 0.00066 -0.01985 0.00000 -0.01985 2.08867 A4 2.03224 0.00041 0.01288 0.00000 0.01288 2.04512 A5 2.23363 -0.01187 -0.08448 0.00000 -0.08448 2.14915 A6 2.01600 0.01148 0.07161 0.00000 0.07162 2.08761 A7 2.13372 -0.00064 -0.00691 0.00000 -0.00691 2.12681 A8 2.04824 0.00063 -0.00098 0.00000 -0.00098 2.04726 A9 2.10057 -0.00001 0.00750 0.00000 0.00750 2.10806 A10 2.09660 0.00228 0.00504 0.00000 0.00504 2.10163 A11 2.09698 -0.00075 0.00629 0.00000 0.00629 2.10327 A12 2.08956 -0.00154 -0.01142 0.00000 -0.01142 2.07814 A13 2.09121 0.00482 0.01962 0.00000 0.01962 2.11083 A14 2.09246 -0.00277 -0.01665 0.00000 -0.01665 2.07580 A15 2.09922 -0.00205 -0.00282 0.00000 -0.00282 2.09640 A16 2.13133 -0.00189 -0.00537 0.00000 -0.00537 2.12596 A17 2.05025 0.00044 0.00027 0.00000 0.00027 2.05052 A18 2.09988 0.00146 0.00554 0.00000 0.00554 2.10542 A19 2.08807 -0.00203 0.05225 0.00000 0.05226 2.14033 A20 2.12714 0.00279 -0.02327 0.00000 -0.02327 2.10386 A21 2.06230 -0.00069 -0.02780 0.00000 -0.02780 2.03450 A22 2.21988 0.00190 -0.07292 0.00000 -0.07292 2.14696 A23 2.08367 -0.00224 0.01867 0.00000 0.01867 2.10234 A24 1.97772 0.00040 0.05556 0.00000 0.05556 2.03328 A25 1.91684 0.00050 -0.08554 0.00000 -0.08555 1.83130 A26 2.39284 0.00716 0.03422 0.00000 0.03423 2.42707 A27 2.12159 -0.02579 -0.06180 0.00000 -0.06180 2.05979 A28 0.81593 0.00510 -0.02127 0.00000 -0.02128 0.79465 A29 1.14059 0.01159 0.21062 0.00000 0.21061 1.35120 A30 1.72639 0.00922 -0.00861 0.00000 -0.00860 1.71779 D1 0.18428 0.00044 0.01277 0.00000 0.01277 0.19705 D2 -2.89914 -0.00046 0.00980 0.00000 0.00980 -2.88934 D3 -2.91173 0.00013 -0.00429 0.00000 -0.00429 -2.91603 D4 0.28803 -0.00076 -0.00726 0.00000 -0.00726 0.28077 D5 -0.13818 -0.00007 -0.00591 0.00000 -0.00591 -0.14409 D6 3.06639 -0.00015 -0.01464 0.00000 -0.01464 3.05175 D7 2.95777 0.00034 0.01234 0.00000 0.01234 2.97011 D8 -0.12085 0.00025 0.00360 0.00000 0.00360 -0.11724 D9 0.07927 0.00069 0.03451 0.00000 0.03451 0.11378 D10 3.10438 0.00129 0.04567 0.00000 0.04567 -3.13313 D11 -3.01567 0.00053 0.01713 0.00000 0.01713 -2.99854 D12 0.00945 0.00112 0.02829 0.00000 0.02829 0.03773 D13 -0.12808 -0.00041 -0.01116 0.00000 -0.01116 -0.13924 D14 3.05235 0.00005 -0.00116 0.00000 -0.00116 3.05119 D15 2.96272 -0.00038 -0.01353 0.00000 -0.01353 2.94919 D16 -0.14004 0.00008 -0.00352 0.00000 -0.00352 -0.14357 D17 0.05921 0.00101 -0.00844 0.00000 -0.00844 0.05076 D18 3.12962 0.00194 0.02381 0.00000 0.02381 -3.12975 D19 -3.02467 0.00043 -0.00967 0.00000 -0.00967 -3.03434 D20 0.04574 0.00136 0.02259 0.00000 0.02258 0.06833 D21 0.01393 0.00009 0.00197 0.00000 0.00197 0.01590 D22 -3.11692 0.00056 0.00958 0.00000 0.00958 -3.10733 D23 3.11555 -0.00037 -0.00858 0.00000 -0.00858 3.10697 D24 -0.01530 0.00010 -0.00096 0.00000 -0.00096 -0.01626 D25 0.04320 0.00045 0.00489 0.00000 0.00489 0.04809 D26 -3.12454 0.00069 0.01240 0.00000 0.01240 -3.11214 D27 -3.10909 -0.00001 -0.00251 0.00000 -0.00251 -3.11160 D28 0.00636 0.00023 0.00500 0.00000 0.00500 0.01136 D29 0.02071 0.00032 0.00053 0.00000 0.00053 0.02123 D30 3.09757 0.00037 0.00933 0.00000 0.00933 3.10690 D31 -3.09464 0.00009 -0.00686 0.00000 -0.00686 -3.10150 D32 -0.01778 0.00014 0.00194 0.00000 0.00194 -0.01584 D33 -1.56797 0.00248 -0.01059 0.00000 -0.01058 -1.57855 D34 1.68580 0.00167 -0.02136 0.00000 -0.02136 1.66444 D35 0.95694 0.00267 0.12747 0.00000 0.12747 1.08441 D36 -2.11713 0.00188 0.09744 0.00000 0.09744 -2.01969 D37 1.88329 -0.00509 -0.09121 0.00000 -0.09120 1.79209 D38 -0.41602 0.00325 0.19347 0.00000 0.19348 -0.22254 D39 -1.50486 -0.00944 -0.21964 0.00000 -0.21963 -1.72449 D40 -0.74824 0.00397 0.12338 0.00000 0.12337 -0.62487 D41 -1.95324 0.00901 0.23305 0.00000 0.23307 -1.72017 D42 -2.53575 0.00000 0.10604 0.00000 0.10602 -2.42974 Item Value Threshold Converged? Maximum Force 0.067865 0.000450 NO RMS Force 0.010488 0.000300 NO Maximum Displacement 0.437876 0.001800 NO RMS Displacement 0.119765 0.001200 NO Predicted change in Energy=-8.364225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853395 -0.580448 -0.699647 2 6 0 1.062239 0.874970 -0.959014 3 6 0 2.352502 1.442585 -0.575651 4 6 0 3.262126 0.734363 0.131724 5 6 0 2.986326 -0.634464 0.518433 6 6 0 1.841995 -1.249529 0.134759 7 6 0 -0.179283 -1.294963 -1.225445 8 6 0 0.099999 1.682253 -1.465982 9 1 0 2.539558 2.479893 -0.841361 10 1 0 4.201931 1.188630 0.432475 11 1 0 3.722278 -1.172059 1.110164 12 1 0 1.654756 -2.286729 0.400558 13 1 0 -0.866612 -0.879538 -1.953898 14 1 0 -0.907044 1.340159 -1.677861 15 16 0 -2.361562 -0.504365 0.659323 16 8 0 -3.085548 0.305724 -0.331828 17 8 0 -2.889976 -1.836545 0.980086 18 1 0 0.302969 2.733816 -1.647805 19 1 0 -0.291096 -2.351314 -0.999350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493027 0.000000 3 C 2.520984 1.460799 0.000000 4 C 2.867384 2.459468 1.352543 0.000000 5 C 2.456834 2.857158 2.431642 1.448894 0.000000 6 C 1.456445 2.513535 2.830685 2.439797 1.354624 7 C 1.361403 2.514154 3.785015 4.219403 3.674023 8 C 2.504933 1.354484 2.433907 3.667453 4.199520 9 H 3.496987 2.184511 1.087014 2.125059 3.427515 10 H 3.952725 3.448521 2.121603 1.086298 2.192888 11 H 3.443241 3.943049 3.399209 2.191695 1.086637 12 H 2.182665 3.492257 3.917603 3.432623 2.125312 13 H 2.149657 2.790799 4.201728 4.899079 4.584497 14 H 2.782944 2.147374 3.442383 4.585146 4.886837 15 S 3.491208 4.030384 5.247683 5.782618 5.351325 16 O 4.054116 4.233383 5.560961 6.378995 6.202785 17 O 4.290933 5.170341 6.376251 6.721431 6.015733 18 H 3.490891 2.122788 2.649034 3.990131 4.820612 19 H 2.129706 3.498865 4.643469 4.840053 3.999092 6 7 8 9 10 6 C 0.000000 7 C 2.436756 0.000000 8 C 3.767263 2.999945 0.000000 9 H 3.917651 4.667885 2.641558 0.000000 10 H 3.406253 5.302072 4.546829 2.460387 0.000000 11 H 2.119642 4.548884 5.282474 4.306278 2.502436 12 H 1.086964 2.644085 4.653393 5.004590 4.308972 13 H 3.440339 1.084271 2.781218 4.911772 5.971786 14 H 4.189187 2.770954 1.084461 3.725290 5.529747 15 S 4.301200 2.989939 3.918864 5.931173 6.782118 16 O 5.188178 3.436150 3.650869 6.052144 7.380449 17 O 4.842593 3.536316 5.225431 7.171411 7.729599 18 H 4.627437 4.079463 1.086297 2.391058 4.681567 19 H 2.655223 1.086047 4.079260 5.601618 5.896492 11 12 13 14 15 11 H 0.000000 12 H 2.453706 0.000000 13 H 5.525573 3.725715 0.000000 14 H 5.959441 4.902751 2.237160 0.000000 15 S 6.136952 4.401658 3.033901 3.313657 0.000000 16 O 7.114047 5.452310 2.993264 2.761836 1.470640 17 O 6.646831 4.603597 3.690274 4.592183 1.468609 18 H 5.878259 5.588291 3.810241 1.845891 4.786270 19 H 4.684854 2.397969 1.846214 3.803518 3.232529 16 17 18 19 16 O 0.000000 17 O 2.519659 0.000000 18 H 4.371438 6.163514 0.000000 19 H 3.913362 3.307164 5.160616 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 -0.813362 -0.326547 0.680054 2 6 0 -1.351373 0.989762 0.225076 3 6 0 -2.683876 0.994995 -0.373542 4 6 0 -3.342472 -0.151207 -0.659629 5 6 0 -2.744085 -1.435852 -0.358109 6 6 0 -1.543379 -1.516129 0.263877 7 6 0 0.284677 -0.453304 1.474826 8 6 0 -0.641158 2.141427 0.287444 9 1 0 -3.113091 1.961173 -0.626276 10 1 0 -4.319366 -0.122280 -1.133849 11 1 0 -3.282340 -2.341777 -0.623366 12 1 0 -1.113999 -2.482211 0.516480 13 1 0 0.786880 0.399116 1.918465 14 1 0 0.386871 2.183777 0.630108 15 16 0 2.439410 -0.123428 -0.571645 16 8 0 2.865800 1.196177 -0.082139 17 8 0 3.268444 -1.286673 -0.230507 18 1 0 -1.079881 3.077602 -0.045930 19 1 0 0.640576 -1.435444 1.771869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8020773 0.5191139 0.4483274 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 640.9265051012 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= 5.13D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000001 -0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.016964 0.000882 0.000337 Ang= 1.95 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199369576 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054870 0.000038789 0.000058037 2 6 0.000093807 -0.000047105 0.000037993 3 6 -0.000079821 0.000009115 -0.000037668 4 6 0.000020325 -0.000046061 0.000021872 5 6 0.000022969 0.000033704 0.000008204 6 6 -0.000046852 -0.000009090 -0.000028978 7 6 -0.000011039 -0.000026234 0.000004065 8 6 -0.000004024 0.000028904 -0.000036265 9 1 0.000008093 -0.000001604 0.000005647 10 1 -0.000002482 0.000000635 -0.000000669 11 1 0.000002330 -0.000001200 -0.000007286 12 1 0.000005971 -0.000000912 -0.000005220 13 1 -0.000019944 0.000038697 0.000054211 14 1 -0.000005628 0.000044946 -0.000076021 15 16 -0.000114347 0.000041917 -0.000063485 16 8 0.000084423 -0.000129596 0.000112494 17 8 0.000015449 0.000031867 -0.000034239 18 1 -0.000009618 -0.000001174 0.000002407 19 1 -0.000014482 -0.000005597 -0.000015100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129596 RMS 0.000044011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154686 RMS 0.000026737 Search for a local minimum. Step number 36 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 ITU= 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00385 0.00000 0.00109 0.00280 0.00474 Eigenvalues --- 0.01123 0.01380 0.01533 0.01634 0.01751 Eigenvalues --- 0.01843 0.01954 0.02008 0.02054 0.02115 Eigenvalues --- 0.02157 0.02238 0.02462 0.02619 0.04562 Eigenvalues --- 0.05817 0.15219 0.15891 0.15959 0.15990 Eigenvalues --- 0.16003 0.16061 0.18185 0.21882 0.22055 Eigenvalues --- 0.22462 0.24444 0.29982 0.33689 0.34204 Eigenvalues --- 0.34267 0.34730 0.34786 0.34899 0.34914 Eigenvalues --- 0.34920 0.35730 0.35893 0.36008 0.36822 Eigenvalues --- 0.44367 0.53153 0.54242 0.54812 0.56090 Eigenvalues --- 1.01766 RFO step: Lambda=-3.85368881D-03 EMin=-3.85320899D-03 I= 1 Eig= -3.85D-03 Dot1= 2.58D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.58D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.48D-06. Quartic linear search produced a step of -0.00226. Iteration 1 RMS(Cart)= 0.06541187 RMS(Int)= 0.02835515 Iteration 2 RMS(Cart)= 0.02790816 RMS(Int)= 0.00620563 Iteration 3 RMS(Cart)= 0.00767067 RMS(Int)= 0.00097150 Iteration 4 RMS(Cart)= 0.00001547 RMS(Int)= 0.00097137 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00097137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82141 -0.00001 0.00000 0.00744 0.00800 2.82941 R2 2.75228 -0.00003 0.00000 0.00048 0.00059 2.75288 R3 2.57268 0.00003 0.00000 -0.00490 -0.00432 2.56836 R4 2.76051 -0.00005 0.00000 -0.00662 -0.00657 2.75394 R5 2.55960 0.00008 0.00000 -0.00685 -0.00727 2.55234 R6 2.55594 0.00004 0.00000 0.00161 0.00151 2.55744 R7 2.05416 0.00000 0.00000 0.00270 0.00270 2.05686 R8 2.73801 -0.00003 0.00000 0.00203 0.00188 2.73990 R9 2.05281 0.00000 0.00000 0.00086 0.00086 2.05367 R10 2.55987 0.00002 0.00000 0.00041 0.00037 2.56024 R11 2.05345 0.00000 0.00000 0.00109 0.00109 2.05454 R12 2.05406 0.00000 0.00000 0.00271 0.00271 2.05677 R13 2.04898 0.00000 0.00000 0.00304 0.00308 2.05206 R14 2.05233 0.00000 0.00000 -0.00396 -0.00396 2.04837 R15 2.04933 0.00003 0.00000 -0.00748 -0.00839 2.04095 R16 2.05280 0.00000 0.00000 -0.00584 -0.00584 2.04697 R17 5.65645 -0.00004 0.00000 -0.00826 -0.00683 5.64962 R18 5.21911 0.00006 0.00000 0.47645 0.47504 5.69416 R19 2.77911 -0.00015 0.00000 0.04076 0.04076 2.81987 R20 2.77527 -0.00004 0.00000 0.03013 0.03013 2.80540 A1 2.04025 0.00002 0.00000 -0.00168 -0.00206 2.03819 A2 2.15391 -0.00002 0.00000 -0.01272 -0.01155 2.14236 A3 2.08867 0.00000 0.00000 0.01455 0.01374 2.10242 A4 2.04512 0.00000 0.00000 0.00521 0.00517 2.05029 A5 2.14915 0.00000 0.00000 -0.03940 -0.03904 2.11011 A6 2.08761 0.00000 0.00000 0.03401 0.03371 2.12132 A7 2.12681 0.00000 0.00000 -0.00247 -0.00231 2.12450 A8 2.04726 0.00001 0.00000 0.00349 0.00341 2.05067 A9 2.10806 -0.00001 0.00000 -0.00110 -0.00116 2.10691 A10 2.10163 0.00000 0.00000 0.00120 0.00114 2.10278 A11 2.10327 0.00000 0.00000 0.00012 0.00015 2.10342 A12 2.07814 0.00000 0.00000 -0.00135 -0.00132 2.07683 A13 2.11083 -0.00001 0.00000 0.00161 0.00161 2.11244 A14 2.07580 0.00000 0.00000 -0.00099 -0.00099 2.07481 A15 2.09640 0.00000 0.00000 -0.00051 -0.00052 2.09588 A16 2.12596 -0.00001 0.00000 -0.00082 -0.00056 2.12540 A17 2.05052 0.00001 0.00000 0.00356 0.00341 2.05392 A18 2.10542 0.00000 0.00000 -0.00229 -0.00243 2.10299 A19 2.14033 -0.00001 0.00000 -0.00770 -0.00666 2.13367 A20 2.10386 0.00002 0.00000 0.01526 0.01461 2.11847 A21 2.03450 -0.00001 0.00000 -0.00823 -0.00858 2.02592 A22 2.14696 0.00000 0.00000 -0.05904 -0.05976 2.08720 A23 2.10234 0.00001 0.00000 0.03799 0.03835 2.14069 A24 2.03328 -0.00001 0.00000 0.02118 0.02157 2.05484 A25 1.83130 0.00003 0.00000 -0.00916 -0.01117 1.82013 A26 2.42707 0.00000 0.00000 0.05616 0.05665 2.48372 A27 2.05979 -0.00004 0.00000 0.02881 0.02881 2.08860 A28 0.79465 -0.00001 0.00000 -0.09743 -0.09518 0.69947 A29 1.35120 0.00001 0.00000 0.05236 0.04897 1.40017 A30 1.71779 0.00005 0.00000 -0.05936 -0.05640 1.66139 D1 0.19705 -0.00001 0.00000 -0.01874 -0.01937 0.17767 D2 -2.88934 -0.00002 0.00000 -0.01602 -0.01721 -2.90655 D3 -2.91603 0.00000 0.00000 -0.02516 -0.02575 -2.94178 D4 0.28077 -0.00001 0.00000 -0.02244 -0.02358 0.25718 D5 -0.14409 0.00001 0.00000 0.01618 0.01661 -0.12748 D6 3.05175 0.00001 0.00000 0.00687 0.00699 3.05874 D7 2.97011 0.00000 0.00000 0.02190 0.02241 2.99251 D8 -0.11724 0.00000 0.00000 0.01258 0.01279 -0.10445 D9 0.11378 -0.00001 0.00000 0.00825 0.00627 0.12005 D10 -3.13313 -0.00002 0.00000 -0.00010 -0.00129 -3.13442 D11 -2.99854 0.00000 0.00000 0.00192 -0.00007 -2.99861 D12 0.03773 -0.00001 0.00000 -0.00643 -0.00763 0.03010 D13 -0.13924 0.00001 0.00000 0.01124 0.01158 -0.12765 D14 3.05119 0.00000 0.00000 0.01297 0.01303 3.06423 D15 2.94919 0.00002 0.00000 0.00622 0.00699 2.95618 D16 -0.14357 0.00001 0.00000 0.00795 0.00844 -0.13513 D17 0.05076 -0.00001 0.00000 -0.01748 -0.01856 0.03220 D18 -3.12975 -0.00001 0.00000 -0.01269 -0.01272 3.14071 D19 -3.03434 -0.00002 0.00000 -0.01376 -0.01532 -3.04966 D20 0.06833 -0.00001 0.00000 -0.00897 -0.00948 0.05885 D21 0.01590 0.00000 0.00000 0.00060 0.00068 0.01658 D22 -3.10733 0.00000 0.00000 0.00220 0.00207 -3.10526 D23 3.10697 0.00001 0.00000 -0.00106 -0.00070 3.10628 D24 -0.01626 0.00000 0.00000 0.00053 0.00070 -0.01556 D25 0.04809 0.00000 0.00000 -0.00477 -0.00500 0.04309 D26 -3.11214 -0.00001 0.00000 0.00244 0.00232 -3.10982 D27 -3.11160 0.00000 0.00000 -0.00633 -0.00636 -3.11796 D28 0.01136 0.00000 0.00000 0.00088 0.00096 0.01231 D29 0.02123 0.00000 0.00000 -0.00381 -0.00386 0.01737 D30 3.10690 0.00000 0.00000 0.00598 0.00620 3.11310 D31 -3.10150 0.00000 0.00000 -0.01110 -0.01126 -3.11276 D32 -0.01584 0.00000 0.00000 -0.00131 -0.00120 -0.01703 D33 -1.57855 -0.00003 0.00000 -0.16475 -0.16648 -1.74503 D34 1.66444 -0.00003 0.00000 -0.15805 -0.16061 1.50383 D35 1.08441 -0.00001 0.00000 0.05350 0.05390 1.13831 D36 -2.01969 -0.00002 0.00000 0.04844 0.04788 -1.97181 D37 1.79209 0.00004 0.00000 0.03978 0.03776 1.82985 D38 -0.22254 -0.00004 0.00000 0.12605 0.12681 -0.09573 D39 -1.72449 0.00003 0.00000 -0.10216 -0.10324 -1.82773 D40 -0.62487 -0.00003 0.00000 -0.01595 -0.01408 -0.63896 D41 -1.72017 0.00001 0.00000 0.04406 0.04214 -1.67803 D42 -2.42974 0.00004 0.00000 0.09852 0.10043 -2.32930 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.323700 0.001800 NO RMS Displacement 0.090991 0.001200 NO Predicted change in Energy=-7.317156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852630 -0.533235 -0.698797 2 6 0 1.115089 0.913813 -0.979792 3 6 0 2.412982 1.449756 -0.589879 4 6 0 3.295811 0.721428 0.132399 5 6 0 2.979563 -0.637529 0.526618 6 6 0 1.820941 -1.224803 0.141592 7 6 0 -0.214962 -1.199914 -1.211624 8 6 0 0.156175 1.702044 -1.512144 9 1 0 2.632474 2.481065 -0.859943 10 1 0 4.244498 1.152263 0.441276 11 1 0 3.695035 -1.188627 1.131949 12 1 0 1.604348 -2.254357 0.420371 13 1 0 -0.881014 -0.752016 -1.943023 14 1 0 -0.822628 1.290974 -1.710672 15 16 0 -2.474250 -0.578106 0.718001 16 8 0 -3.245358 0.134429 -0.342364 17 8 0 -2.799951 -1.990239 1.040016 18 1 0 0.314833 2.751994 -1.726090 19 1 0 -0.387262 -2.246502 -0.988213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497261 0.000000 3 C 2.525631 1.457324 0.000000 4 C 2.869528 2.455510 1.353342 0.000000 5 C 2.456901 2.855205 2.433996 1.449891 0.000000 6 C 1.456759 2.515832 2.835283 2.441954 1.354821 7 C 1.359119 2.508111 3.783306 4.221785 3.680047 8 C 2.478519 1.350638 2.451000 3.677424 4.195435 9 H 3.504257 2.184743 1.088444 2.126284 3.430547 10 H 3.955431 3.445213 2.122789 1.086753 2.193331 11 H 3.443898 3.941551 3.401384 2.192439 1.087214 12 H 2.186293 3.498161 3.923639 3.435006 2.125238 13 H 2.145108 2.772585 4.186790 4.891245 4.584353 14 H 2.675466 2.105037 3.427910 4.547838 4.814691 15 S 3.616278 4.241660 5.450488 5.943511 5.457493 16 O 4.167293 4.475181 5.814479 6.584592 6.332511 17 O 4.299731 5.276427 6.454827 6.733143 5.957867 18 H 3.483861 2.139224 2.718277 4.057513 4.864602 19 H 2.134568 3.499246 4.654284 4.861009 4.027284 6 7 8 9 10 6 C 0.000000 7 C 2.444732 0.000000 8 C 3.751363 2.940988 0.000000 9 H 3.923661 4.667031 2.676621 0.000000 10 H 3.407915 5.305808 4.564263 2.461200 0.000000 11 H 2.119987 4.558567 5.279274 4.308516 2.501741 12 H 1.088398 2.661793 4.635183 5.012032 4.309975 13 H 3.445245 1.085902 2.698857 4.895965 5.965068 14 H 4.092490 2.612054 1.080022 3.752038 5.506895 15 S 4.381682 3.035537 4.134219 6.158496 6.943510 16 O 5.267743 3.423359 3.923802 6.350079 7.599212 17 O 4.769246 3.518049 5.374491 7.287911 7.736800 18 H 4.644515 4.020315 1.083209 2.488991 4.764334 19 H 2.682628 1.083950 4.020055 5.611164 5.920156 11 12 13 14 15 11 H 0.000000 12 H 2.452161 0.000000 13 H 5.530489 3.744287 0.000000 14 H 5.885422 4.795928 2.056989 0.000000 15 S 6.213225 4.419656 3.106396 3.481345 0.000000 16 O 7.217558 5.459644 2.989651 3.013218 1.492209 17 O 6.544912 4.455510 3.756865 4.716190 1.484552 18 H 5.926436 5.597650 3.708800 1.851658 4.984188 19 H 4.720099 2.439402 1.840909 3.636651 3.170210 16 17 18 19 16 O 0.000000 17 O 2.573631 0.000000 18 H 4.630476 6.312052 0.000000 19 H 3.775536 3.162349 5.101213 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 -0.837378 -0.252853 0.668963 2 6 0 -1.463240 1.014628 0.175428 3 6 0 -2.795380 0.923668 -0.408460 4 6 0 -3.391230 -0.269299 -0.639381 5 6 0 -2.720788 -1.506260 -0.289213 6 6 0 -1.510416 -1.496636 0.319430 7 6 0 0.288724 -0.269059 1.429776 8 6 0 -0.785640 2.182452 0.211069 9 1 0 -3.280958 1.853269 -0.699606 10 1 0 -4.371307 -0.315358 -1.106670 11 1 0 -3.210518 -2.450651 -0.513546 12 1 0 -1.027019 -2.429884 0.602248 13 1 0 0.740120 0.639862 1.816153 14 1 0 0.231864 2.197780 0.572864 15 16 0 2.550308 -0.124445 -0.589829 16 8 0 3.002214 1.194588 -0.058207 17 8 0 3.233837 -1.366933 -0.150617 18 1 0 -1.210278 3.115443 -0.139003 19 1 0 0.726852 -1.200414 1.769733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7912367 0.4984287 0.4300790 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 634.6716786890 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= 5.06D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 0.025944 0.001604 -0.006075 Ang= 3.06 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) = -858.197218532 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002352798 0.001461901 0.001169691 2 6 -0.000205905 -0.003552038 0.000999429 3 6 0.001037802 0.001938841 0.000258649 4 6 -0.000406160 0.000013368 -0.000101566 5 6 -0.000006371 0.000168169 0.000195675 6 6 -0.000680946 -0.001204284 0.000447071 7 6 -0.000927248 -0.001059073 -0.002116571 8 6 0.000795693 -0.000426425 0.000685625 9 1 -0.000263244 -0.000862917 0.000026921 10 1 -0.000244898 -0.000100515 -0.000229120 11 1 -0.000134019 0.000121787 -0.000465797 12 1 -0.000020882 0.000861062 -0.000424380 13 1 0.000412731 -0.001289258 0.001220667 14 1 -0.004456284 0.003985067 -0.001545373 15 16 -0.010508535 -0.003299775 -0.011842020 16 8 0.010306354 -0.014223785 0.017105214 17 8 0.000925404 0.017528040 -0.006047226 18 1 0.001258869 0.001307033 -0.000371449 19 1 0.000764841 -0.001367197 0.001034562 ------------------------------------------------------------------- Cartesian Forces: Max 0.017528040 RMS 0.004767494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024458341 RMS 0.003506301 Search for a local minimum. Step number 37 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 37 36 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99430. Iteration 1 RMS(Cart)= 0.06885660 RMS(Int)= 0.02830786 Iteration 2 RMS(Cart)= 0.02684908 RMS(Int)= 0.00598370 Iteration 3 RMS(Cart)= 0.00733520 RMS(Int)= 0.00001350 Iteration 4 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000549 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82941 0.00052 -0.00795 0.00000 -0.00796 2.82146 R2 2.75288 -0.00065 -0.00059 0.00000 -0.00059 2.75228 R3 2.56836 0.00181 0.00429 0.00000 0.00429 2.57265 R4 2.75394 0.00051 0.00653 0.00000 0.00653 2.76047 R5 2.55234 0.00279 0.00723 0.00000 0.00723 2.55957 R6 2.55744 -0.00058 -0.00150 0.00000 -0.00150 2.55595 R7 2.05686 -0.00088 -0.00269 0.00000 -0.00269 2.05417 R8 2.73990 -0.00007 -0.00187 0.00000 -0.00187 2.73803 R9 2.05367 -0.00032 -0.00085 0.00000 -0.00085 2.05281 R10 2.56024 -0.00012 -0.00037 0.00000 -0.00037 2.55987 R11 2.05454 -0.00041 -0.00109 0.00000 -0.00109 2.05345 R12 2.05677 -0.00092 -0.00269 0.00000 -0.00269 2.05408 R13 2.05206 0.00028 -0.00306 0.00000 -0.00306 2.04899 R14 2.04837 0.00141 0.00394 0.00000 0.00394 2.05231 R15 2.04095 0.00192 0.00834 0.00000 0.00835 2.04929 R16 2.04697 0.00152 0.00580 0.00000 0.00580 2.05277 R17 5.64962 0.00081 0.00679 0.00000 0.00678 5.65640 R18 5.69416 -0.00065 -0.47233 0.00000 -0.47233 5.22183 R19 2.81987 -0.02446 -0.04053 0.00000 -0.04053 2.77934 R20 2.80540 -0.01819 -0.02996 0.00000 -0.02996 2.77544 A1 2.03819 0.00024 0.00205 0.00000 0.00205 2.04024 A2 2.14236 0.00111 0.01148 0.00000 0.01148 2.15384 A3 2.10242 -0.00134 -0.01367 0.00000 -0.01366 2.08876 A4 2.05029 -0.00019 -0.00514 0.00000 -0.00514 2.04515 A5 2.11011 0.00253 0.03882 0.00000 0.03881 2.14892 A6 2.12132 -0.00234 -0.03351 0.00000 -0.03351 2.08781 A7 2.12450 -0.00027 0.00230 0.00000 0.00230 2.12680 A8 2.05067 -0.00003 -0.00339 0.00000 -0.00339 2.04728 A9 2.10691 0.00030 0.00115 0.00000 0.00115 2.10806 A10 2.10278 0.00027 -0.00114 0.00000 -0.00114 2.10164 A11 2.10342 -0.00021 -0.00015 0.00000 -0.00015 2.10327 A12 2.07683 -0.00005 0.00131 0.00000 0.00131 2.07813 A13 2.11244 0.00019 -0.00160 0.00000 -0.00160 2.11084 A14 2.07481 -0.00011 0.00099 0.00000 0.00099 2.07580 A15 2.09588 -0.00008 0.00052 0.00000 0.00052 2.09640 A16 2.12540 -0.00023 0.00055 0.00000 0.00055 2.12595 A17 2.05392 -0.00017 -0.00339 0.00000 -0.00339 2.05054 A18 2.10299 0.00040 0.00242 0.00000 0.00242 2.10541 A19 2.13367 -0.00077 0.00662 0.00000 0.00661 2.14028 A20 2.11847 -0.00075 -0.01453 0.00000 -0.01452 2.10395 A21 2.02592 0.00158 0.00853 0.00000 0.00853 2.03445 A22 2.08720 -0.00076 0.05942 0.00000 0.05942 2.14662 A23 2.14069 -0.00062 -0.03813 0.00000 -0.03813 2.10255 A24 2.05484 0.00139 -0.02144 0.00000 -0.02144 2.03340 A25 1.82013 0.00107 0.01110 0.00000 0.01111 1.83124 A26 2.48372 -0.00177 -0.05633 0.00000 -0.05633 2.42739 A27 2.08860 -0.01029 -0.02864 0.00000 -0.02864 2.05996 A28 0.69947 0.00232 0.09464 0.00000 0.09463 0.79410 A29 1.40017 -0.00319 -0.04869 0.00000 -0.04868 1.35149 A30 1.66139 -0.00085 0.05608 0.00000 0.05606 1.71745 D1 0.17767 0.00000 0.01926 0.00000 0.01927 0.19694 D2 -2.90655 0.00025 0.01711 0.00000 0.01712 -2.88943 D3 -2.94178 -0.00039 0.02561 0.00000 0.02561 -2.91617 D4 0.25718 -0.00014 0.02345 0.00000 0.02346 0.28064 D5 -0.12748 -0.00015 -0.01652 0.00000 -0.01652 -0.14400 D6 3.05874 -0.00005 -0.00695 0.00000 -0.00695 3.05179 D7 2.99251 0.00026 -0.02228 0.00000 -0.02228 2.97023 D8 -0.10445 0.00036 -0.01272 0.00000 -0.01272 -0.11717 D9 0.12005 0.00022 -0.00623 0.00000 -0.00622 0.11383 D10 -3.13442 0.00102 0.00129 0.00000 0.00129 -3.13313 D11 -2.99861 -0.00021 0.00007 0.00000 0.00008 -2.99853 D12 0.03010 0.00059 0.00759 0.00000 0.00760 0.03770 D13 -0.12765 0.00018 -0.01152 0.00000 -0.01152 -0.13917 D14 3.06423 -0.00003 -0.01296 0.00000 -0.01296 3.05127 D15 2.95618 0.00009 -0.00695 0.00000 -0.00695 2.94922 D16 -0.13513 -0.00012 -0.00839 0.00000 -0.00839 -0.14352 D17 0.03220 -0.00089 0.01846 0.00000 0.01846 0.05066 D18 3.14071 -0.00042 0.01265 0.00000 0.01265 -3.12982 D19 -3.04966 -0.00071 0.01523 0.00000 0.01524 -3.03442 D20 0.05885 -0.00024 0.00943 0.00000 0.00943 0.06828 D21 0.01658 -0.00012 -0.00067 0.00000 -0.00068 0.01590 D22 -3.10526 -0.00020 -0.00206 0.00000 -0.00206 -3.10732 D23 3.10628 0.00009 0.00069 0.00000 0.00069 3.10697 D24 -0.01556 0.00000 -0.00070 0.00000 -0.00070 -0.01626 D25 0.04309 -0.00003 0.00497 0.00000 0.00497 0.04806 D26 -3.10982 -0.00010 -0.00230 0.00000 -0.00230 -3.11213 D27 -3.11796 0.00005 0.00632 0.00000 0.00632 -3.11163 D28 0.01231 -0.00003 -0.00095 0.00000 -0.00095 0.01136 D29 0.01737 0.00018 0.00384 0.00000 0.00384 0.02121 D30 3.11310 0.00005 -0.00617 0.00000 -0.00617 3.10693 D31 -3.11276 0.00025 0.01120 0.00000 0.01120 -3.10156 D32 -0.01703 0.00013 0.00119 0.00000 0.00119 -0.01584 D33 -1.74503 0.00238 0.16553 0.00000 0.16554 -1.57949 D34 1.50383 0.00176 0.15970 0.00000 0.15971 1.66354 D35 1.13831 -0.00103 -0.05359 0.00000 -0.05359 1.08472 D36 -1.97181 -0.00144 -0.04760 0.00000 -0.04760 -2.01941 D37 1.82985 0.00017 -0.03755 0.00000 -0.03754 1.79231 D38 -0.09573 -0.00120 -0.12609 0.00000 -0.12610 -0.22182 D39 -1.82773 0.00320 0.10265 0.00000 0.10266 -1.72508 D40 -0.63896 0.00039 0.01400 0.00000 0.01399 -0.62497 D41 -1.67803 0.00004 -0.04190 0.00000 -0.04189 -1.71992 D42 -2.32930 -0.00162 -0.09986 0.00000 -0.09987 -2.42918 Item Value Threshold Converged? Maximum Force 0.024458 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.322613 0.001800 NO RMS Displacement 0.090477 0.001200 NO Predicted change in Energy=-4.251369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853366 -0.580231 -0.699568 2 6 0 1.062648 0.875094 -0.959239 3 6 0 2.352980 1.442475 -0.575835 4 6 0 3.262352 0.734155 0.131773 5 6 0 2.986186 -0.634545 0.518692 6 6 0 1.841745 -1.249412 0.135022 7 6 0 -0.179542 -1.294460 -1.225263 8 6 0 0.100519 1.682280 -1.466516 9 1 0 2.540320 2.479701 -0.841696 10 1 0 4.202228 1.188253 0.432568 11 1 0 3.721943 -1.172201 1.110617 12 1 0 1.654238 -2.286521 0.401021 13 1 0 -0.866666 -0.878881 -1.953837 14 1 0 -0.906394 1.339842 -1.678341 15 16 0 -2.362287 -0.504352 0.659595 16 8 0 -3.086458 0.305148 -0.332085 17 8 0 -2.889744 -1.836984 0.980471 18 1 0 0.303331 2.733803 -1.648645 19 1 0 -0.291811 -2.350725 -0.999052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493050 0.000000 3 C 2.521010 1.460779 0.000000 4 C 2.867395 2.459445 1.352548 0.000000 5 C 2.456833 2.857147 2.431656 1.448900 0.000000 6 C 1.456446 2.513548 2.830712 2.439810 1.354625 7 C 1.361388 2.514114 3.785001 4.219415 3.674058 8 C 2.504785 1.354464 2.434009 3.667514 4.199501 9 H 3.497027 2.184513 1.087022 2.125066 3.427533 10 H 3.952739 3.448501 2.121610 1.086301 2.192891 11 H 3.443244 3.943040 3.399222 2.191700 1.086640 12 H 2.182686 3.492291 3.917639 3.432638 2.125313 13 H 2.149626 2.790681 4.201630 4.899025 4.584492 14 H 2.782343 2.147143 3.442320 4.584955 4.886444 15 S 3.491920 4.031584 5.248825 5.783517 5.351913 16 O 4.054769 4.234765 5.562410 6.380173 6.203535 17 O 4.291017 5.170999 6.376761 6.721557 6.015451 18 H 3.490860 2.122885 2.649435 3.990524 4.820874 19 H 2.129735 3.498865 4.643533 4.840178 3.999261 6 7 8 9 10 6 C 0.000000 7 C 2.436803 0.000000 8 C 3.767176 2.999603 0.000000 9 H 3.917687 4.667876 2.641763 0.000000 10 H 3.406263 5.302092 4.546934 2.460392 0.000000 11 H 2.119644 4.548942 5.282460 4.306291 2.502432 12 H 1.086972 2.644190 4.653291 5.004634 4.308979 13 H 3.440365 1.084280 2.780733 4.911668 5.971738 14 H 4.188650 2.770043 1.084438 3.725465 5.529641 15 S 4.301648 2.990206 3.920092 5.932454 6.783017 16 O 5.188645 3.436084 3.652430 6.053843 7.381701 17 O 4.842211 3.536211 5.226340 7.172144 7.729704 18 H 4.627546 4.079132 1.086279 2.391621 4.682047 19 H 2.655386 1.086035 4.078919 5.601674 5.896634 11 12 13 14 15 11 H 0.000000 12 H 2.453698 0.000000 13 H 5.525599 3.725824 0.000000 14 H 5.959039 4.902152 2.236115 0.000000 15 S 6.137369 4.401757 3.034334 3.314608 0.000000 16 O 7.114652 5.452375 2.993240 2.763273 1.470763 17 O 6.646297 4.602784 3.690660 4.592949 1.468700 18 H 5.878545 5.588356 3.809661 1.845926 4.787394 19 H 4.685066 2.398215 1.846185 3.802556 3.232193 16 17 18 19 16 O 0.000000 17 O 2.519966 0.000000 18 H 4.372913 6.164420 0.000000 19 H 3.912616 3.306311 5.160290 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 -0.813500 -0.326121 0.680026 2 6 0 -1.352019 0.989920 0.224797 3 6 0 -2.684523 0.994587 -0.373774 4 6 0 -3.342754 -0.151906 -0.659554 5 6 0 -2.743946 -1.436290 -0.357728 6 6 0 -1.543183 -1.516039 0.264218 7 6 0 0.284704 -0.452225 1.474647 8 6 0 -0.641995 2.141686 0.287015 9 1 0 -3.114067 1.960564 -0.626750 10 1 0 -4.319669 -0.123419 -1.133765 11 1 0 -3.281918 -2.342453 -0.622759 12 1 0 -1.113487 -2.481939 0.517015 13 1 0 0.786602 0.400550 1.917973 14 1 0 0.385976 2.183892 0.629797 15 16 0 2.440026 -0.123432 -0.571768 16 8 0 2.866574 1.196187 -0.082067 17 8 0 3.268300 -1.287150 -0.230006 18 1 0 -1.080639 3.077838 -0.046474 19 1 0 0.641093 -1.434091 1.771965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8019926 0.5189914 0.4482209 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 640.8888893245 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= 5.13D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 0.000010 -0.000038 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.025788 -0.001595 0.006037 Ang= -3.04 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199369655 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000067419 0.000048892 0.000065468 2 6 0.000090878 -0.000067179 0.000042745 3 6 -0.000074491 0.000020720 -0.000036562 4 6 0.000017590 -0.000045764 0.000021128 5 6 0.000022776 0.000034275 0.000009185 6 6 -0.000050054 -0.000015860 -0.000026191 7 6 -0.000017762 -0.000031909 -0.000008592 8 6 -0.000000347 0.000022868 -0.000030840 9 1 0.000006605 -0.000006444 0.000005654 10 1 -0.000003885 0.000000033 -0.000001937 11 1 0.000001543 -0.000000468 -0.000009909 12 1 0.000005625 0.000004014 -0.000007542 13 1 -0.000017873 0.000032651 0.000061125 14 1 -0.000029051 0.000066499 -0.000082878 15 16 -0.000185736 0.000032183 -0.000135370 16 8 0.000142118 -0.000223446 0.000212456 17 8 0.000035910 0.000136275 -0.000069319 18 1 -0.000001974 0.000005907 0.000000499 19 1 -0.000009291 -0.000013247 -0.000009119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223446 RMS 0.000066998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303975 RMS 0.000042614 Search for a local minimum. Step number 38 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 34 37 36 38 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00092 0.00138 0.00285 0.00893 Eigenvalues --- 0.01366 0.01512 0.01681 0.01716 0.01862 Eigenvalues --- 0.01949 0.02000 0.02052 0.02129 0.02172 Eigenvalues --- 0.02248 0.02281 0.02610 0.03274 0.05310 Eigenvalues --- 0.06505 0.15674 0.15868 0.15966 0.15991 Eigenvalues --- 0.16003 0.16067 0.18538 0.21863 0.22039 Eigenvalues --- 0.22602 0.24398 0.30656 0.33836 0.34231 Eigenvalues --- 0.34677 0.34785 0.34890 0.34913 0.34968 Eigenvalues --- 0.35016 0.35822 0.35900 0.36029 0.39091 Eigenvalues --- 0.53122 0.53901 0.54538 0.56355 0.64523 Eigenvalues --- 1.01074 RFO step: Lambda=-3.57592339D-05 EMin= 1.19363281D-06 Quartic linear search produced a step of -0.00357. Iteration 1 RMS(Cart)= 0.08469306 RMS(Int)= 0.04077413 Iteration 2 RMS(Cart)= 0.09144171 RMS(Int)= 0.00980858 Iteration 3 RMS(Cart)= 0.01206201 RMS(Int)= 0.00520836 Iteration 4 RMS(Cart)= 0.00029186 RMS(Int)= 0.00520698 Iteration 5 RMS(Cart)= 0.00000436 RMS(Int)= 0.00520698 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00520698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82146 -0.00001 0.00000 -0.00055 0.00276 2.82421 R2 2.75228 -0.00004 0.00000 0.00007 0.00024 2.75253 R3 2.57265 0.00004 0.00000 -0.00051 0.00285 2.57551 R4 2.76047 -0.00005 0.00000 0.00044 0.00030 2.76078 R5 2.55957 0.00009 0.00000 -0.00077 -0.00059 2.55898 R6 2.55595 0.00003 0.00000 -0.00018 -0.00035 2.55560 R7 2.05417 -0.00001 0.00000 -0.00012 -0.00012 2.05405 R8 2.73803 -0.00003 0.00000 -0.00058 -0.00061 2.73741 R9 2.05281 0.00000 0.00000 -0.00006 -0.00006 2.05275 R10 2.55987 0.00002 0.00000 -0.00020 -0.00006 2.55981 R11 2.05345 0.00000 0.00000 0.00005 0.00005 2.05350 R12 2.05408 -0.00001 0.00000 0.00008 0.00008 2.05416 R13 2.04899 0.00000 0.00000 0.00064 0.00098 2.04997 R14 2.05231 0.00001 0.00000 -0.00047 -0.00047 2.05184 R15 2.04929 0.00004 0.00000 -0.00075 -0.00386 2.04543 R16 2.05277 0.00001 0.00000 0.00019 0.00019 2.05296 R17 5.65640 -0.00004 0.00000 0.15191 0.15199 5.80840 R18 5.22183 0.00005 -0.00001 -0.10962 -0.11222 5.10961 R19 2.77934 -0.00030 0.00000 -0.00093 -0.00094 2.77840 R20 2.77544 -0.00015 0.00000 0.00181 0.00180 2.77724 A1 2.04024 0.00002 0.00000 0.00020 -0.00143 2.03881 A2 2.15384 -0.00001 0.00000 0.00367 0.00776 2.16160 A3 2.08876 -0.00001 0.00000 -0.00379 -0.00623 2.08253 A4 2.04515 0.00000 0.00000 0.00047 0.00094 2.04609 A5 2.14892 0.00002 0.00000 0.00426 0.00306 2.15198 A6 2.08781 -0.00001 0.00000 -0.00439 -0.00374 2.08406 A7 2.12680 0.00000 0.00000 0.00268 0.00258 2.12938 A8 2.04728 0.00001 0.00000 -0.00184 -0.00179 2.04549 A9 2.10806 -0.00001 0.00000 -0.00057 -0.00054 2.10752 A10 2.10164 0.00000 0.00000 -0.00130 -0.00129 2.10035 A11 2.10327 0.00000 0.00000 0.00063 0.00063 2.10389 A12 2.07813 0.00000 0.00000 0.00070 0.00069 2.07882 A13 2.11084 -0.00001 0.00000 -0.00027 0.00011 2.11095 A14 2.07580 0.00000 0.00000 0.00039 0.00021 2.07601 A15 2.09640 0.00000 0.00000 -0.00009 -0.00028 2.09611 A16 2.12595 -0.00001 0.00000 0.00244 0.00303 2.12898 A17 2.05054 0.00001 0.00000 -0.00133 -0.00165 2.04889 A18 2.10541 0.00000 0.00000 -0.00085 -0.00113 2.10428 A19 2.14028 -0.00001 0.00000 0.00019 0.00207 2.14235 A20 2.10395 0.00002 0.00000 0.00027 -0.00040 2.10355 A21 2.03445 -0.00001 0.00000 -0.00071 -0.00190 2.03255 A22 2.14662 0.00000 0.00000 0.00309 -0.00483 2.14180 A23 2.10255 0.00000 0.00000 -0.00216 0.00167 2.10422 A24 2.03340 0.00000 0.00000 -0.00108 0.00300 2.03640 A25 1.83124 0.00003 0.00000 -0.07609 -0.07171 1.75954 A26 2.42739 -0.00002 0.00000 -0.17830 -0.17811 2.24928 A27 2.05996 -0.00010 0.00000 0.00118 0.00118 2.06114 A28 0.79410 0.00000 0.00000 -0.01185 -0.01138 0.78271 A29 1.35149 -0.00002 0.00000 -0.04649 -0.02275 1.32875 A30 1.71745 0.00005 0.00000 0.23683 0.21483 1.93228 D1 0.19694 -0.00001 0.00000 -0.02644 -0.02663 0.17031 D2 -2.88943 -0.00002 0.00000 -0.03342 -0.03214 -2.92158 D3 -2.91617 0.00000 0.00000 -0.02963 -0.03135 -2.94752 D4 0.28064 -0.00001 0.00000 -0.03661 -0.03687 0.24377 D5 -0.14400 0.00001 0.00000 0.01856 0.01828 -0.12572 D6 3.05179 0.00001 0.00000 0.01318 0.01283 3.06462 D7 2.97023 0.00000 0.00000 0.02175 0.02302 2.99325 D8 -0.11717 0.00000 0.00000 0.01637 0.01757 -0.09960 D9 0.11383 -0.00001 0.00000 -0.00791 -0.00511 0.10872 D10 -3.13313 -0.00002 0.00000 -0.01095 -0.00792 -3.14105 D11 -2.99853 0.00000 0.00000 -0.01125 -0.01003 -3.00856 D12 0.03770 -0.00001 0.00000 -0.01429 -0.01283 0.02486 D13 -0.13917 0.00001 0.00000 0.01896 0.01951 -0.11967 D14 3.05127 0.00000 0.00000 0.01284 0.01332 3.06459 D15 2.94922 0.00002 0.00000 0.02597 0.02502 2.97424 D16 -0.14352 0.00001 0.00000 0.01985 0.01884 -0.12468 D17 0.05066 -0.00002 0.00000 -0.00102 -0.00483 0.04583 D18 -3.12982 -0.00001 0.00000 -0.00585 -0.00941 -3.13924 D19 -3.03442 -0.00002 0.00000 -0.00832 -0.01061 -3.04503 D20 0.06828 -0.00002 0.00000 -0.01314 -0.01519 0.05308 D21 0.01590 0.00000 0.00000 -0.00249 -0.00297 0.01293 D22 -3.10732 -0.00001 0.00000 -0.00456 -0.00473 -3.11206 D23 3.10697 0.00001 0.00000 0.00381 0.00340 3.11036 D24 -0.01626 0.00000 0.00000 0.00174 0.00163 -0.01462 D25 0.04806 -0.00001 0.00000 -0.00662 -0.00664 0.04142 D26 -3.11213 -0.00001 0.00000 -0.00453 -0.00418 -3.11631 D27 -3.11163 0.00000 0.00000 -0.00458 -0.00491 -3.11654 D28 0.01136 0.00000 0.00000 -0.00249 -0.00244 0.00892 D29 0.02121 0.00000 0.00000 -0.00210 -0.00156 0.01965 D30 3.10693 0.00000 0.00000 0.00343 0.00404 3.11098 D31 -3.10156 0.00000 0.00000 -0.00422 -0.00406 -3.10562 D32 -0.01584 0.00000 0.00000 0.00132 0.00155 -0.01430 D33 -1.57949 -0.00002 0.00000 0.11342 0.11826 -1.46122 D34 1.66354 -0.00002 0.00000 0.11630 0.12089 1.78443 D35 1.08472 -0.00002 0.00000 0.10841 0.10297 1.18769 D36 -2.01941 -0.00003 0.00000 0.11308 0.10740 -1.91201 D37 1.79231 0.00005 0.00000 0.05009 0.04371 1.83602 D38 -0.22182 -0.00004 0.00000 -0.38644 -0.38365 -0.60547 D39 -1.72508 0.00005 0.00000 -0.11431 -0.10657 -1.83165 D40 -0.62497 -0.00003 0.00000 -0.47331 -0.47418 -1.09915 D41 -1.71992 0.00000 0.00000 0.24027 0.21818 -1.50174 D42 -2.42918 0.00003 0.00000 0.39814 0.42022 -2.00896 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.784682 0.001800 NO RMS Displacement 0.142831 0.001200 NO Predicted change in Energy=-3.577260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859979 -0.587110 -0.685492 2 6 0 1.060844 0.866049 -0.971050 3 6 0 2.343551 1.451454 -0.588545 4 6 0 3.264233 0.759586 0.120364 5 6 0 3.006565 -0.610529 0.513766 6 6 0 1.866052 -1.239455 0.141475 7 6 0 -0.180631 -1.319858 -1.173040 8 6 0 0.101781 1.657994 -1.506538 9 1 0 2.517604 2.488852 -0.862383 10 1 0 4.199176 1.227215 0.415627 11 1 0 3.751924 -1.137469 1.103356 12 1 0 1.691819 -2.276665 0.416129 13 1 0 -0.892672 -0.923642 -1.889138 14 1 0 -0.895667 1.300684 -1.727910 15 16 0 -2.421199 -0.638628 0.761357 16 8 0 -2.843406 0.536167 -0.015357 17 8 0 -3.153517 -1.897648 0.565235 18 1 0 0.296874 2.709447 -1.697869 19 1 0 -0.274357 -2.374007 -0.930305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494509 0.000000 3 C 2.523118 1.460940 0.000000 4 C 2.871137 2.461187 1.352364 0.000000 5 C 2.458983 2.858459 2.430319 1.448576 0.000000 6 C 1.456575 2.513805 2.828767 2.439574 1.354592 7 C 1.362899 2.521953 3.793850 4.226591 3.675144 8 C 2.507882 1.354152 2.431234 3.668113 4.203046 9 H 3.498650 2.183449 1.086957 2.124525 3.426227 10 H 3.956573 3.449991 2.121789 1.086267 2.193002 11 H 3.444737 3.944509 3.398318 2.191559 1.086665 12 H 2.181770 3.492713 3.915737 3.432023 2.124641 13 H 2.152628 2.803944 4.219687 4.914389 4.590865 14 H 2.780772 2.142354 3.437065 4.584067 4.889300 15 S 3.586385 4.170121 5.375269 5.889823 5.433481 16 O 3.927581 4.033032 5.298190 6.113231 5.984734 17 O 4.403406 5.268684 6.539530 6.960339 6.293325 18 H 3.494178 2.123684 2.646136 3.989129 4.822447 19 H 2.130647 3.504623 4.648053 4.841997 3.994953 6 7 8 9 10 6 C 0.000000 7 C 2.433789 0.000000 8 C 3.771447 3.009748 0.000000 9 H 3.915677 4.677954 2.634665 0.000000 10 H 3.406331 5.309817 4.546310 2.460228 0.000000 11 H 2.119464 4.547552 5.286748 4.305563 2.502946 12 H 1.087012 2.635718 4.659014 5.002666 4.308598 13 H 3.440013 1.084798 2.792877 4.932477 5.988743 14 H 4.192135 2.772435 1.082395 3.716355 5.527890 15 S 4.373302 3.037451 4.096737 6.067078 6.886964 16 O 5.035517 3.446074 3.486581 5.768090 7.089518 17 O 5.080243 3.491918 5.247076 7.310341 7.990573 18 H 4.630263 4.091302 1.086380 2.382927 4.678872 19 H 2.649014 1.085788 4.090300 5.607768 5.898545 11 12 13 14 15 11 H 0.000000 12 H 2.452362 0.000000 13 H 5.529287 3.718135 0.000000 14 H 5.963284 4.908097 2.230164 0.000000 15 S 6.202681 4.440638 3.072906 3.504944 0.000000 16 O 6.895720 5.354108 3.073672 2.703888 1.470268 17 O 6.967967 4.862425 3.476212 4.537150 1.469655 18 H 5.880731 5.592510 3.827654 1.845987 4.964405 19 H 4.677151 2.384997 1.845327 3.811240 3.237621 16 17 18 19 16 O 0.000000 17 O 2.521251 0.000000 18 H 4.173170 6.184833 0.000000 19 H 3.988264 3.279195 5.172713 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 -0.822136 -0.387458 0.652055 2 6 0 -1.377796 0.956672 0.308374 3 6 0 -2.707954 0.995948 -0.294520 4 6 0 -3.361740 -0.129343 -0.662182 5 6 0 -2.757718 -1.428850 -0.450498 6 6 0 -1.554112 -1.546534 0.159750 7 6 0 0.295277 -0.576032 1.409235 8 6 0 -0.689902 2.110819 0.477121 9 1 0 -3.142217 1.975634 -0.476470 10 1 0 -4.338674 -0.071181 -1.133554 11 1 0 -3.292741 -2.316849 -0.776152 12 1 0 -1.119625 -2.526334 0.340880 13 1 0 0.813341 0.238683 1.903842 14 1 0 0.330891 2.136295 0.836162 15 16 0 2.527657 -0.179268 -0.611945 16 8 0 2.582188 1.272715 -0.387317 17 8 0 3.498968 -1.025912 0.094904 18 1 0 -1.138359 3.064706 0.214051 19 1 0 0.652100 -1.578416 1.625657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8230041 0.5070069 0.4421511 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 638.8568474396 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= 5.05D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.012824 0.000600 -0.010168 Ang= -1.88 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199397941 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001270561 -0.000376982 0.000004402 2 6 0.000414154 -0.000272876 0.000112323 3 6 -0.000213678 -0.000173842 -0.000077071 4 6 0.000005313 -0.000128205 0.000047791 5 6 -0.000024190 -0.000123014 0.000014213 6 6 0.000361634 0.000037515 0.000120824 7 6 0.000843138 0.001455761 0.000494592 8 6 0.000284337 -0.000485382 0.000238074 9 1 0.000027088 0.000040455 -0.000012623 10 1 0.000009618 0.000009896 0.000014625 11 1 0.000013949 -0.000006712 0.000006634 12 1 0.000046236 -0.000028446 0.000030564 13 1 0.000026479 0.000109258 0.000381678 14 1 -0.001216156 0.000144150 -0.000550464 15 16 0.000037999 -0.001040213 -0.001864156 16 8 0.000010163 0.000228802 0.000726638 17 8 0.000635109 0.000926913 0.000416297 18 1 -0.000023919 -0.000200034 -0.000044679 19 1 0.000033285 -0.000117045 -0.000059662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864156 RMS 0.000501406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980442 RMS 0.000445679 Search for a local minimum. Step number 39 out of a maximum of 102 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 38 39 DE= -2.83D-05 DEPred=-3.58D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 8.88D-01 DXNew= 2.8528D+00 2.6627D+00 Trust test= 7.91D-01 RLast= 8.88D-01 DXMaxT set to 2.66D+00 ITU= 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00096 0.00143 0.00341 0.00815 Eigenvalues --- 0.01318 0.01523 0.01668 0.01735 0.01840 Eigenvalues --- 0.01968 0.02024 0.02053 0.02160 0.02173 Eigenvalues --- 0.02252 0.02354 0.02609 0.03285 0.06430 Eigenvalues --- 0.10001 0.15544 0.15837 0.15954 0.15990 Eigenvalues --- 0.16001 0.16034 0.18113 0.21905 0.22069 Eigenvalues --- 0.22824 0.24452 0.30746 0.33828 0.34465 Eigenvalues --- 0.34702 0.34784 0.34897 0.34913 0.34967 Eigenvalues --- 0.35022 0.35824 0.35873 0.36042 0.39568 Eigenvalues --- 0.53154 0.54070 0.54624 0.55947 0.64745 Eigenvalues --- 0.99533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 RFO step: Lambda=-4.27407702D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19713 0.80287 Iteration 1 RMS(Cart)= 0.06952354 RMS(Int)= 0.01176555 Iteration 2 RMS(Cart)= 0.02677040 RMS(Int)= 0.00262829 Iteration 3 RMS(Cart)= 0.00085027 RMS(Int)= 0.00255826 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00255826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82421 -0.00062 -0.00221 0.00132 -0.00239 2.82182 R2 2.75253 0.00036 -0.00020 0.00057 0.00033 2.75286 R3 2.57551 -0.00149 -0.00229 0.00115 -0.00238 2.57313 R4 2.76078 -0.00014 -0.00024 0.00029 0.00010 2.76088 R5 2.55898 0.00030 0.00047 0.00019 0.00031 2.55929 R6 2.55560 0.00016 0.00028 -0.00033 -0.00001 2.55559 R7 2.05405 0.00005 0.00010 0.00003 0.00013 2.05418 R8 2.73741 -0.00006 0.00049 0.00007 0.00054 2.73795 R9 2.05275 0.00002 0.00005 -0.00003 0.00002 2.05277 R10 2.55981 -0.00019 0.00005 -0.00024 -0.00025 2.55955 R11 2.05350 0.00002 -0.00004 0.00001 -0.00003 2.05347 R12 2.05416 0.00003 -0.00006 0.00001 -0.00005 2.05411 R13 2.04997 0.00008 -0.00079 0.00032 -0.00024 2.04973 R14 2.05184 0.00010 0.00038 -0.00013 0.00024 2.05209 R15 2.04543 0.00056 0.00310 -0.00080 0.00346 2.04889 R16 2.05296 -0.00019 -0.00015 -0.00014 -0.00029 2.05267 R17 5.80840 -0.00060 -0.12203 -0.00910 -0.13142 5.67697 R18 5.10961 -0.00051 0.09010 0.00058 0.09206 5.20167 R19 2.77840 -0.00048 0.00075 -0.00070 0.00005 2.77846 R20 2.77724 -0.00117 -0.00145 -0.00055 -0.00200 2.77524 A1 2.03881 0.00015 0.00115 -0.00024 0.00154 2.04035 A2 2.16160 -0.00039 -0.00623 0.00200 -0.00565 2.15596 A3 2.08253 0.00024 0.00500 -0.00167 0.00410 2.08663 A4 2.04609 -0.00008 -0.00075 0.00036 -0.00050 2.04559 A5 2.15198 -0.00020 -0.00246 0.00072 -0.00118 2.15081 A6 2.08406 0.00027 0.00301 -0.00093 0.00167 2.08573 A7 2.12938 0.00006 -0.00207 0.00139 -0.00062 2.12876 A8 2.04549 -0.00001 0.00144 -0.00087 0.00054 2.04603 A9 2.10752 -0.00005 0.00043 -0.00035 0.00006 2.10758 A10 2.10035 0.00004 0.00103 -0.00038 0.00062 2.10098 A11 2.10389 -0.00002 -0.00050 0.00018 -0.00031 2.10358 A12 2.07882 -0.00002 -0.00055 0.00022 -0.00031 2.07851 A13 2.11095 -0.00016 -0.00009 -0.00009 -0.00035 2.11060 A14 2.07601 0.00008 -0.00017 0.00011 0.00002 2.07603 A15 2.09611 0.00008 0.00023 0.00001 0.00032 2.09644 A16 2.12898 -0.00001 -0.00243 0.00144 -0.00118 2.12780 A17 2.04889 0.00006 0.00133 -0.00092 0.00052 2.04940 A18 2.10428 -0.00005 0.00091 -0.00032 0.00068 2.10495 A19 2.14235 0.00060 -0.00166 0.00086 -0.00076 2.14159 A20 2.10355 -0.00029 0.00032 0.00025 0.00041 2.10396 A21 2.03255 -0.00031 0.00153 -0.00099 0.00064 2.03319 A22 2.14180 0.00040 0.00388 0.00026 0.00760 2.14939 A23 2.10422 -0.00019 -0.00134 0.00006 -0.00295 2.10127 A24 2.03640 -0.00021 -0.00241 -0.00019 -0.00440 2.03200 A25 1.75954 -0.00069 0.05757 -0.01166 0.04355 1.80309 A26 2.24928 -0.00097 0.14300 -0.06955 0.07373 2.32301 A27 2.06114 0.00067 -0.00095 0.00037 -0.00058 2.06056 A28 0.78271 -0.00030 0.00914 -0.00364 0.00528 0.78799 A29 1.32875 -0.00198 0.01826 0.00000 0.00620 1.33494 A30 1.93228 -0.00185 -0.17248 0.04558 -0.11596 1.81632 D1 0.17031 -0.00006 0.02138 -0.01794 0.00362 0.17393 D2 -2.92158 -0.00003 0.02581 -0.02146 0.00375 -2.91783 D3 -2.94752 0.00007 0.02517 -0.02252 0.00372 -2.94380 D4 0.24377 0.00010 0.02960 -0.02604 0.00385 0.24762 D5 -0.12572 0.00005 -0.01468 0.01244 -0.00214 -0.12786 D6 3.06462 0.00005 -0.01030 0.00775 -0.00238 3.06224 D7 2.99325 -0.00008 -0.01848 0.01686 -0.00238 2.99087 D8 -0.09960 -0.00008 -0.01411 0.01216 -0.00262 -0.10222 D9 0.10872 -0.00013 0.00410 -0.00337 -0.00061 0.10811 D10 -3.14105 -0.00017 0.00635 -0.00201 0.00278 -3.13827 D11 -3.00856 0.00001 0.00805 -0.00808 -0.00047 -3.00903 D12 0.02486 -0.00004 0.01030 -0.00672 0.00292 0.02779 D13 -0.11967 0.00003 -0.01566 0.01318 -0.00285 -0.12251 D14 3.06459 0.00002 -0.01070 0.00877 -0.00222 3.06238 D15 2.97424 -0.00002 -0.02009 0.01661 -0.00306 2.97118 D16 -0.12468 -0.00003 -0.01512 0.01220 -0.00243 -0.12711 D17 0.04583 0.00000 0.00388 -0.00830 -0.00219 0.04364 D18 -3.13924 -0.00016 0.00756 -0.00448 0.00517 -3.13407 D19 -3.04503 0.00004 0.00852 -0.01192 -0.00199 -3.04702 D20 0.05308 -0.00012 0.01220 -0.00811 0.00537 0.05845 D21 0.01293 0.00001 0.00239 -0.00202 0.00062 0.01355 D22 -3.11206 -0.00001 0.00380 -0.00316 0.00076 -3.11129 D23 3.11036 0.00002 -0.00273 0.00254 -0.00002 3.11034 D24 -0.01462 0.00000 -0.00131 0.00139 0.00012 -0.01450 D25 0.04142 -0.00002 0.00533 -0.00439 0.00100 0.04242 D26 -3.11631 -0.00003 0.00336 -0.00238 0.00082 -3.11549 D27 -3.11654 -0.00001 0.00394 -0.00327 0.00086 -3.11568 D28 0.00892 -0.00002 0.00196 -0.00125 0.00068 0.00960 D29 0.01965 -0.00003 0.00125 -0.00125 -0.00026 0.01939 D30 3.11098 -0.00002 -0.00325 0.00358 -0.00002 3.11096 D31 -3.10562 -0.00002 0.00326 -0.00328 -0.00008 -3.10570 D32 -0.01430 -0.00002 -0.00124 0.00154 0.00017 -0.01413 D33 -1.46122 -0.00013 -0.09495 0.03062 -0.06688 -1.52810 D34 1.78443 -0.00008 -0.09706 0.02925 -0.07013 1.71430 D35 1.18769 -0.00060 -0.08267 0.02316 -0.05619 1.13149 D36 -1.91201 -0.00044 -0.08623 0.01947 -0.06331 -1.97532 D37 1.83602 0.00057 -0.03510 0.01979 -0.01258 1.82344 D38 -0.60547 0.00033 0.30802 -0.08261 0.22495 -0.38052 D39 -1.83165 0.00059 0.08556 -0.02048 0.06084 -1.77081 D40 -1.09915 -0.00072 0.38071 -0.11430 0.26922 -0.82993 D41 -1.50174 -0.00052 -0.17517 0.04790 -0.11696 -1.61870 D42 -2.00896 0.00018 -0.33738 0.10790 -0.23979 -2.24875 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.456475 0.001800 NO RMS Displacement 0.084534 0.001200 NO Predicted change in Energy=-7.424654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849004 -0.579685 -0.694518 2 6 0 1.060069 0.872999 -0.968263 3 6 0 2.345166 1.446741 -0.576025 4 6 0 3.256304 0.743674 0.134185 5 6 0 2.986480 -0.626938 0.518653 6 6 0 1.844066 -1.245444 0.135383 7 6 0 -0.193605 -1.296186 -1.198163 8 6 0 0.107064 1.673874 -1.501699 9 1 0 2.528796 2.484378 -0.842884 10 1 0 4.192972 1.202641 0.437510 11 1 0 3.724316 -1.162258 1.110124 12 1 0 1.659857 -2.282795 0.402800 13 1 0 -0.894931 -0.884758 -1.916065 14 1 0 -0.894518 1.329853 -1.734143 15 16 0 -2.349433 -0.568932 0.712050 16 8 0 -2.976202 0.414938 -0.182898 17 8 0 -2.957353 -1.902434 0.806791 18 1 0 0.312943 2.723981 -1.688193 19 1 0 -0.302040 -2.351210 -0.964963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493243 0.000000 3 C 2.521695 1.460995 0.000000 4 C 2.869342 2.460806 1.352359 0.000000 5 C 2.458215 2.858634 2.430998 1.448862 0.000000 6 C 1.456750 2.514058 2.829322 2.439469 1.354457 7 C 1.361641 2.515933 3.788940 4.223513 3.675363 8 C 2.506102 1.354316 2.432604 3.668665 4.203165 9 H 3.497456 2.183901 1.087025 2.124613 3.426886 10 H 3.954782 3.449630 2.121609 1.086279 2.193073 11 H 3.444349 3.944639 3.398827 2.191819 1.086649 12 H 2.182241 3.492649 3.916273 3.432247 2.124903 13 H 2.150943 2.794649 4.210680 4.907960 4.589082 14 H 2.786938 2.148417 3.442448 4.589507 4.895535 15 S 3.494073 4.065380 5.268902 5.786290 5.339731 16 O 3.985377 4.137403 5.434715 6.249220 6.093542 17 O 4.300226 5.195529 6.422294 6.787034 6.085973 18 H 3.491270 2.121941 2.645409 3.988239 4.821476 19 H 2.129869 3.500125 4.645795 4.842340 3.998574 6 7 8 9 10 6 C 0.000000 7 C 2.435780 0.000000 8 C 3.770893 3.000633 0.000000 9 H 3.916304 4.672297 2.637373 0.000000 10 H 3.406136 5.306753 4.547223 2.460029 0.000000 11 H 2.119523 4.549311 5.286754 4.305980 2.502957 12 H 1.086988 2.640417 4.657630 5.003272 4.308845 13 H 3.441023 1.084672 2.778902 4.921859 5.981915 14 H 4.198466 2.770314 1.084226 3.721067 5.533065 15 S 4.286682 2.970758 3.995653 5.961345 6.783576 16 O 5.108146 3.420753 3.581995 5.918037 7.238953 17 O 4.892448 3.467806 5.244975 7.215496 7.804166 18 H 4.628834 4.081479 1.086228 2.383686 4.678431 19 H 2.653159 1.085917 4.081269 5.604592 5.899315 11 12 13 14 15 11 H 0.000000 12 H 2.453141 0.000000 13 H 5.529219 3.722712 0.000000 14 H 5.969430 4.913510 2.222071 0.000000 15 S 6.115629 4.371197 3.020317 3.421407 0.000000 16 O 7.004027 5.395725 3.004125 2.752606 1.470297 17 O 6.729381 4.650431 3.564154 4.599926 1.468594 18 H 5.879702 5.590549 3.812333 1.844902 4.867514 19 H 4.683069 2.392592 1.845697 3.806954 3.190721 16 17 18 19 16 O 0.000000 17 O 2.519931 0.000000 18 H 4.291395 6.190598 0.000000 19 H 3.926110 3.223538 5.163219 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 -0.802108 -0.344252 0.670324 2 6 0 -1.360980 0.978687 0.261339 3 6 0 -2.689311 0.983360 -0.346955 4 6 0 -3.335267 -0.161424 -0.664892 5 6 0 -2.725367 -1.446958 -0.391719 6 6 0 -1.524223 -1.529853 0.228713 7 6 0 0.310727 -0.484361 1.442357 8 6 0 -0.676454 2.141498 0.377397 9 1 0 -3.128337 1.951193 -0.575384 10 1 0 -4.310581 -0.130342 -1.142176 11 1 0 -3.254208 -2.351697 -0.679087 12 1 0 -1.084637 -2.497537 0.456516 13 1 0 0.817644 0.359200 1.898377 14 1 0 0.344053 2.195144 0.739661 15 16 0 2.450539 -0.149649 -0.591009 16 8 0 2.737813 1.247512 -0.234373 17 8 0 3.347072 -1.192511 -0.075803 18 1 0 -1.130789 3.079553 0.071585 19 1 0 0.677036 -1.471330 1.708675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8036908 0.5205202 0.4495965 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 641.3681962546 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= 5.05D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010191 -0.000848 0.004450 Ang= 1.28 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) = -858.199398547 A.U. after 16 cycles NFock= 16 Conv=0.71D-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 0.000166587 0.000025768 0.000111860 2 6 0.000231007 -0.000122039 0.000157994 3 6 -0.000237311 0.000091639 -0.000112207 4 6 0.000041256 -0.000185310 0.000084572 5 6 0.000080346 0.000181825 -0.000000427 6 6 -0.000277532 -0.000046109 -0.000125740 7 6 -0.000138606 -0.000015008 0.000016308 8 6 -0.000074167 0.000144693 -0.000307169 9 1 0.000019154 -0.000006495 0.000011514 10 1 -0.000002124 -0.000000223 -0.000008207 11 1 0.000002092 -0.000005023 -0.000014797 12 1 0.000029987 -0.000010441 -0.000008510 13 1 0.000224251 -0.000074695 0.000157885 14 1 -0.000010246 -0.000008808 0.000123384 15 16 0.000322453 0.000013519 -0.000007637 16 8 -0.000171857 0.000317897 -0.000061076 17 8 -0.000227816 -0.000319513 0.000050977 18 1 -0.000010753 0.000038970 0.000002405 19 1 0.000033280 -0.000020646 -0.000071130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322453 RMS 0.000134498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387097 RMS 0.000085356 Search for a local minimum. Step number 40 out of a maximum of 102 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 31 32 33 34 36 38 39 40 DE= -6.06D-07 DEPred=-7.42D-05 R= 8.16D-03 Trust test= 8.16D-03 RLast= 5.12D-01 DXMaxT set to 1.33D+00 ITU= -1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.07145 0.00035 0.00112 0.00126 0.00307 Eigenvalues --- 0.00896 0.01347 0.01521 0.01674 0.01783 Eigenvalues --- 0.01847 0.01988 0.02052 0.02131 0.02165 Eigenvalues --- 0.02248 0.02323 0.02503 0.02626 0.03436 Eigenvalues --- 0.06547 0.15437 0.15821 0.15954 0.15990 Eigenvalues --- 0.16000 0.16031 0.17497 0.21758 0.22062 Eigenvalues --- 0.22514 0.24404 0.30339 0.33794 0.34047 Eigenvalues --- 0.34649 0.34783 0.34850 0.34913 0.34926 Eigenvalues --- 0.35038 0.35772 0.35859 0.36044 0.38829 Eigenvalues --- 0.52668 0.53321 0.54228 0.55088 0.64431 Eigenvalues --- 0.99537 Use linear search instead of GDIIS. RFO step: Lambda=-7.15038745D-02 EMin=-7.14501672D-02 I= 1 Eig= -7.15D-02 Dot1= -1.18D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.18D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.05D-05. Quartic linear search produced a step of -0.57151. Iteration 1 RMS(Cart)= 0.12297313 RMS(Int)= 0.03188089 Iteration 2 RMS(Cart)= 0.08311838 RMS(Int)= 0.00795584 Iteration 3 RMS(Cart)= 0.00815739 RMS(Int)= 0.00499324 Iteration 4 RMS(Cart)= 0.00012601 RMS(Int)= 0.00499298 Iteration 5 RMS(Cart)= 0.00000221 RMS(Int)= 0.00499298 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00499298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82182 0.00004 0.00137 -0.03891 -0.03398 2.78785 R2 2.75286 -0.00020 -0.00019 -0.01249 -0.01280 2.74006 R3 2.57313 0.00001 0.00136 -0.01481 -0.01160 2.56152 R4 2.76088 -0.00016 -0.00006 -0.01993 -0.02006 2.74082 R5 2.55929 0.00019 -0.00018 0.01929 0.02197 2.58126 R6 2.55559 0.00011 0.00001 0.01097 0.01107 2.56665 R7 2.05418 -0.00001 -0.00007 0.00020 0.00012 2.05430 R8 2.73795 -0.00011 -0.00031 -0.01504 -0.01519 2.72276 R9 2.05277 0.00000 -0.00001 0.00008 0.00007 2.05284 R10 2.55955 0.00009 0.00015 0.00643 0.00662 2.56617 R11 2.05347 0.00000 0.00002 -0.00009 -0.00007 2.05340 R12 2.05411 0.00000 0.00003 -0.00011 -0.00009 2.05402 R13 2.04973 -0.00016 0.00014 0.00069 -0.00044 2.04929 R14 2.05209 0.00000 -0.00014 0.00439 0.00425 2.05634 R15 2.04889 -0.00005 -0.00198 0.02516 0.02311 2.07200 R16 2.05267 0.00004 0.00016 -0.00486 -0.00469 2.04798 R17 5.67697 0.00007 0.07511 -0.06691 0.00377 5.68074 R18 5.20167 -0.00001 -0.05261 -0.02515 -0.07666 5.12501 R19 2.77846 0.00027 -0.00003 -0.01128 -0.01131 2.76714 R20 2.77524 0.00039 0.00115 -0.00018 0.00096 2.77620 A1 2.04035 0.00006 -0.00088 0.02255 0.02155 2.06190 A2 2.15596 0.00001 0.00323 -0.03616 -0.03272 2.12324 A3 2.08663 -0.00007 -0.00235 0.01316 0.01049 2.09712 A4 2.04559 0.00002 0.00029 0.00251 0.00205 2.04764 A5 2.15081 0.00004 0.00067 -0.00178 0.00090 2.15170 A6 2.08573 -0.00006 -0.00095 -0.00081 -0.00302 2.08272 A7 2.12876 -0.00005 0.00036 -0.00943 -0.00904 2.11972 A8 2.04603 0.00005 -0.00031 0.01175 0.01141 2.05744 A9 2.10758 0.00000 -0.00003 -0.00202 -0.00212 2.10546 A10 2.10098 0.00001 -0.00036 0.00628 0.00621 2.10719 A11 2.10358 -0.00001 0.00018 -0.00174 -0.00171 2.10187 A12 2.07851 0.00000 0.00018 -0.00448 -0.00444 2.07406 A13 2.11060 0.00002 0.00020 -0.00188 -0.00146 2.10914 A14 2.07603 -0.00001 -0.00001 -0.00179 -0.00193 2.07410 A15 2.09644 -0.00001 -0.00018 0.00359 0.00328 2.09972 A16 2.12780 -0.00006 0.00068 -0.01681 -0.01622 2.11158 A17 2.04940 0.00005 -0.00030 0.01558 0.01534 2.06475 A18 2.10495 0.00001 -0.00039 0.00104 0.00064 2.10559 A19 2.14159 -0.00010 0.00043 0.00594 0.00076 2.14235 A20 2.10396 0.00006 -0.00023 0.00682 0.00881 2.11277 A21 2.03319 0.00003 -0.00037 -0.01775 -0.01630 2.01689 A22 2.14939 -0.00005 -0.00434 0.07134 0.06471 2.21410 A23 2.10127 0.00004 0.00169 -0.02640 -0.02370 2.07756 A24 2.03200 0.00001 0.00252 -0.04615 -0.04316 1.98884 A25 1.80309 0.00009 -0.02489 -0.06006 -0.09041 1.71268 A26 2.32301 0.00012 -0.04214 -0.06969 -0.11658 2.20643 A27 2.06056 -0.00011 0.00033 -0.00640 -0.00607 2.05448 A28 0.78799 0.00004 -0.00302 0.00172 0.00150 0.78950 A29 1.33494 -0.00015 -0.00354 -0.38182 -0.37338 0.96156 A30 1.81632 0.00008 0.06627 -0.21338 -0.17061 1.64571 D1 0.17393 -0.00001 -0.00207 -0.02100 -0.02196 0.15197 D2 -2.91783 -0.00002 -0.00214 -0.01904 -0.02031 -2.93814 D3 -2.94380 0.00002 -0.00213 0.00065 0.00041 -2.94340 D4 0.24762 0.00001 -0.00220 0.00261 0.00205 0.24968 D5 -0.12786 0.00001 0.00122 0.01668 0.01725 -0.11060 D6 3.06224 0.00003 0.00136 0.02110 0.02252 3.08476 D7 2.99087 -0.00001 0.00136 -0.00479 -0.00539 2.98548 D8 -0.10222 0.00000 0.00150 -0.00037 -0.00012 -0.10234 D9 0.10811 0.00000 0.00035 0.00416 0.00606 0.11417 D10 -3.13827 -0.00007 -0.00159 -0.05552 -0.05642 3.08850 D11 -3.00903 0.00003 0.00027 0.02626 0.02874 -2.98028 D12 0.02779 -0.00005 -0.00167 -0.03342 -0.03374 -0.00595 D13 -0.12251 0.00001 0.00163 0.01617 0.01662 -0.10590 D14 3.06238 0.00000 0.00127 0.00838 0.00912 3.07150 D15 2.97118 0.00002 0.00175 0.01425 0.01515 2.98633 D16 -0.12711 0.00001 0.00139 0.00646 0.00765 -0.11946 D17 0.04364 0.00005 0.00125 0.02094 0.02600 0.06964 D18 -3.13407 -0.00001 -0.00296 -0.02199 -0.02159 3.12752 D19 -3.04702 0.00004 0.00114 0.02285 0.02754 -3.01948 D20 0.05845 -0.00002 -0.00307 -0.02007 -0.02005 0.03840 D21 0.01355 0.00000 -0.00036 -0.00153 -0.00162 0.01193 D22 -3.11129 -0.00001 -0.00044 -0.00646 -0.00640 -3.11769 D23 3.11034 0.00001 0.00001 0.00685 0.00640 3.11674 D24 -0.01450 0.00000 -0.00007 0.00192 0.00162 -0.01288 D25 0.04242 0.00000 -0.00057 -0.00594 -0.00589 0.03653 D26 -3.11549 -0.00002 -0.00047 -0.01180 -0.01213 -3.12762 D27 -3.11568 0.00001 -0.00049 -0.00105 -0.00116 -3.11685 D28 0.00960 0.00000 -0.00039 -0.00691 -0.00740 0.00219 D29 0.01939 0.00000 0.00015 -0.00369 -0.00369 0.01570 D30 3.11096 -0.00001 0.00001 -0.00787 -0.00869 3.10227 D31 -3.10570 0.00001 0.00004 0.00229 0.00269 -3.10301 D32 -0.01413 0.00000 -0.00009 -0.00189 -0.00231 -0.01644 D33 -1.52810 -0.00005 0.03822 -0.03061 0.01007 -1.51803 D34 1.71430 0.00002 0.04008 0.02550 0.06802 1.78232 D35 1.13149 -0.00008 0.03212 -0.14035 -0.10161 1.02988 D36 -1.97532 -0.00001 0.03618 -0.09927 -0.05632 -2.03163 D37 1.82344 0.00010 0.00719 0.07490 0.09039 1.91383 D38 -0.38052 -0.00021 -0.12856 -0.08939 -0.23893 -0.61945 D39 -1.77081 0.00012 -0.03477 0.13091 0.08783 -1.68297 D40 -0.82993 -0.00022 -0.15386 -0.23373 -0.36378 -1.19370 D41 -1.61870 -0.00015 0.06684 -0.11926 -0.05998 -1.67868 D42 -2.24875 -0.00002 0.13704 0.00641 0.15102 -2.09773 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 1.194510 0.001800 NO RMS Displacement 0.189502 0.001200 NO Predicted change in Energy=-1.335928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813055 -0.566483 -0.583763 2 6 0 1.031408 0.847490 -0.943491 3 6 0 2.323900 1.423434 -0.625129 4 6 0 3.251558 0.732669 0.086940 5 6 0 2.983698 -0.608962 0.538871 6 6 0 1.815974 -1.228363 0.227715 7 6 0 -0.261871 -1.257618 -1.035702 8 6 0 0.065411 1.637421 -1.499061 9 1 0 2.518633 2.443816 -0.945544 10 1 0 4.205949 1.188358 0.335066 11 1 0 3.742646 -1.128393 1.117589 12 1 0 1.632392 -2.253354 0.539381 13 1 0 -0.958308 -0.850897 -1.760660 14 1 0 -0.979134 1.363607 -1.689219 15 16 0 -2.122826 -0.715795 0.423085 16 8 0 -2.794342 0.558128 0.157771 17 8 0 -2.878277 -1.951051 0.174683 18 1 0 0.297057 2.671900 -1.724212 19 1 0 -0.387969 -2.313468 -0.804638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475264 0.000000 3 C 2.498827 1.450380 0.000000 4 C 2.843226 2.450314 1.358214 0.000000 5 C 2.444137 2.851331 2.433282 1.440821 0.000000 6 C 1.449976 2.509270 2.831494 2.434413 1.357959 7 C 1.355500 2.472358 3.747376 4.191151 3.665208 8 C 2.500787 1.365942 2.431115 3.672261 4.209014 9 H 3.478762 2.181764 1.087091 2.128668 3.426256 10 H 3.928798 3.439275 2.125874 1.086316 2.183071 11 H 3.434072 3.937382 3.400254 2.183336 1.086612 12 H 2.185932 3.489316 3.918295 3.426767 2.128391 13 H 2.145624 2.740667 4.151494 4.862538 4.570097 14 H 2.856435 2.205621 3.470721 4.631585 4.955749 15 S 3.107319 3.776319 5.044644 5.576293 5.108953 16 O 3.850706 3.991601 5.249580 6.048834 5.907036 17 O 4.014747 4.936373 6.252159 6.692153 6.024664 18 H 3.471888 2.115955 2.621974 3.971141 4.806625 19 H 2.131478 3.467791 4.620703 4.829081 4.009800 6 7 8 9 10 6 C 0.000000 7 C 2.431978 0.000000 8 C 3.776101 2.950096 0.000000 9 H 3.918567 4.630329 2.641013 0.000000 10 H 3.400595 5.274773 4.550795 2.462351 0.000000 11 H 2.124602 4.548574 5.293264 4.302953 2.488841 12 H 1.086942 2.657181 4.663561 5.005380 4.302363 13 H 3.434058 1.084440 2.703362 4.858875 5.934660 14 H 4.266799 2.795062 1.096453 3.735542 5.568979 15 S 3.976813 2.425858 3.744416 5.779224 6.609610 16 O 4.944841 3.336873 3.476803 5.744634 7.030840 17 O 4.749850 2.965039 4.933948 7.049567 7.750346 18 H 4.618353 4.028345 1.083744 2.365110 4.660575 19 H 2.664690 1.088169 4.036992 5.576732 5.887767 11 12 13 14 15 11 H 0.000000 12 H 2.460291 0.000000 13 H 5.519084 3.737486 0.000000 14 H 6.031869 4.986896 2.215754 0.000000 15 S 5.920840 4.059467 2.478527 3.177069 0.000000 16 O 6.818931 5.257949 3.006119 2.712038 1.464310 17 O 6.738134 4.535474 2.939757 4.250627 1.469103 18 H 5.864311 5.582571 3.739970 1.827982 4.684357 19 H 4.707584 2.427315 1.838037 3.827903 2.658871 16 17 18 19 16 O 0.000000 17 O 2.510639 0.000000 18 H 4.191258 5.921167 0.000000 19 H 3.868194 2.700379 5.115543 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 -0.685532 -0.401258 0.518877 2 6 0 -1.259708 0.944122 0.327357 3 6 0 -2.630472 1.022530 -0.140040 4 6 0 -3.318510 -0.089278 -0.507782 5 6 0 -2.708064 -1.392103 -0.430540 6 6 0 -1.447244 -1.542800 0.050791 7 6 0 0.493921 -0.586519 1.160713 8 6 0 -0.548678 2.095771 0.511578 9 1 0 -3.084594 2.006927 -0.220670 10 1 0 -4.337207 -0.009037 -0.876430 11 1 0 -3.282212 -2.259382 -0.745036 12 1 0 -1.003358 -2.530805 0.141636 13 1 0 1.025560 0.219024 1.655151 14 1 0 0.517169 2.178850 0.755047 15 16 0 2.256695 -0.187172 -0.457290 16 8 0 2.584032 1.216829 -0.713879 17 8 0 3.270309 -1.013774 0.211724 18 1 0 -1.036028 3.048191 0.338701 19 1 0 0.884547 -1.586251 1.339757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510315 0.5647884 0.4808902 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.5042657014 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= 4.85D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.011667 -0.010834 0.001534 Ang= -1.83 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) = -858.187650187 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012816388 0.000229752 -0.003857550 2 6 -0.009458907 0.007014181 -0.002938003 3 6 0.006269861 -0.000105024 0.002722202 4 6 -0.000004681 0.004268815 -0.002047187 5 6 -0.000028524 -0.001305698 0.000753136 6 6 -0.001027631 0.001800052 -0.000877653 7 6 -0.009166324 -0.012529165 -0.007138288 8 6 -0.001902256 0.000599969 0.002091754 9 1 -0.000316497 -0.000183268 0.000309587 10 1 -0.000216704 0.000368081 -0.000135892 11 1 -0.000293632 -0.000231257 0.000120556 12 1 -0.000715902 0.000335981 -0.000379008 13 1 0.005471088 -0.001652460 -0.006307935 14 1 0.009573339 -0.003247322 0.002691401 15 16 -0.004786571 -0.006671289 0.035009559 16 8 -0.004222232 0.012575999 -0.011331572 17 8 -0.004537094 -0.005364414 -0.006753659 18 1 0.001374894 0.002019480 -0.000910517 19 1 0.001171382 0.002077587 -0.001020928 ------------------------------------------------------------------- Cartesian Forces: Max 0.035009559 RMS 0.006744085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040847855 RMS 0.007420101 Search for a local minimum. Step number 41 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 34 36 38 39 41 40 ITU= 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98633. Iteration 1 RMS(Cart)= 0.12288820 RMS(Int)= 0.03130890 Iteration 2 RMS(Cart)= 0.07811112 RMS(Int)= 0.00545222 Iteration 3 RMS(Cart)= 0.00793316 RMS(Int)= 0.00007651 Iteration 4 RMS(Cart)= 0.00005884 RMS(Int)= 0.00007093 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78785 0.00427 0.03351 0.00000 0.03346 2.82131 R2 2.74006 -0.00216 0.01263 0.00000 0.01263 2.75268 R3 2.56152 0.01395 0.01144 0.00000 0.01142 2.57295 R4 2.74082 0.00478 0.01979 0.00000 0.01979 2.76061 R5 2.58126 -0.00796 -0.02167 0.00000 -0.02171 2.55955 R6 2.56665 -0.00326 -0.01091 0.00000 -0.01092 2.55574 R7 2.05430 -0.00032 -0.00012 0.00000 -0.00012 2.05418 R8 2.72276 0.00266 0.01499 0.00000 0.01499 2.73774 R9 2.05284 -0.00007 -0.00007 0.00000 -0.00007 2.05277 R10 2.56617 0.00157 -0.00653 0.00000 -0.00653 2.55964 R11 2.05340 -0.00003 0.00007 0.00000 0.00007 2.05347 R12 2.05402 -0.00030 0.00009 0.00000 0.00009 2.05411 R13 2.04929 -0.00252 0.00043 0.00000 0.00045 2.04975 R14 2.05634 -0.00237 -0.00420 0.00000 -0.00420 2.05214 R15 2.07200 -0.00471 -0.02279 0.00000 -0.02279 2.04921 R16 2.04798 0.00241 0.00463 0.00000 0.00463 2.05261 R17 5.68074 0.01705 -0.00372 0.00000 -0.00367 5.67708 R18 5.12501 0.00471 0.07561 0.00000 0.07561 5.20061 R19 2.76714 0.01131 0.01116 0.00000 0.01116 2.77830 R20 2.77620 0.00799 -0.00095 0.00000 -0.00095 2.77525 A1 2.06190 -0.00214 -0.02125 0.00000 -0.02125 2.04065 A2 2.12324 0.00084 0.03227 0.00000 0.03228 2.15551 A3 2.09712 0.00135 -0.01034 0.00000 -0.01034 2.08678 A4 2.04764 0.00033 -0.00202 0.00000 -0.00201 2.04563 A5 2.15170 0.00018 -0.00089 0.00000 -0.00091 2.15079 A6 2.08272 -0.00042 0.00297 0.00000 0.00299 2.08571 A7 2.11972 0.00051 0.00891 0.00000 0.00891 2.12863 A8 2.05744 -0.00043 -0.01126 0.00000 -0.01126 2.04619 A9 2.10546 -0.00009 0.00209 0.00000 0.00209 2.10755 A10 2.10719 -0.00115 -0.00613 0.00000 -0.00613 2.10106 A11 2.10187 0.00013 0.00169 0.00000 0.00169 2.10356 A12 2.07406 0.00102 0.00438 0.00000 0.00439 2.07845 A13 2.10914 0.00087 0.00144 0.00000 0.00144 2.11058 A14 2.07410 -0.00005 0.00190 0.00000 0.00190 2.07601 A15 2.09972 -0.00081 -0.00324 0.00000 -0.00324 2.09648 A16 2.11158 0.00152 0.01600 0.00000 0.01600 2.12758 A17 2.06475 -0.00160 -0.01513 0.00000 -0.01513 2.04961 A18 2.10559 0.00010 -0.00063 0.00000 -0.00063 2.10496 A19 2.14235 -0.00674 -0.00075 0.00000 -0.00066 2.14168 A20 2.11277 0.00274 -0.00869 0.00000 -0.00872 2.10405 A21 2.01689 0.00387 0.01607 0.00000 0.01604 2.03294 A22 2.21410 0.00004 -0.06382 0.00000 -0.06380 2.15031 A23 2.07756 -0.00029 0.02338 0.00000 0.02337 2.10093 A24 1.98884 0.00055 0.04257 0.00000 0.04256 2.03140 A25 1.71268 0.01690 0.08917 0.00000 0.08923 1.80191 A26 2.20643 0.01558 0.11499 0.00000 0.11507 2.32150 A27 2.05448 -0.00737 0.00599 0.00000 0.00599 2.06048 A28 0.78950 -0.00249 -0.00148 0.00000 -0.00151 0.78799 A29 0.96156 0.04085 0.36828 0.00000 0.36810 1.32966 A30 1.64571 0.03630 0.16828 0.00000 0.16864 1.81435 D1 0.15197 0.00035 0.02166 0.00000 0.02165 0.17362 D2 -2.93814 -0.00186 0.02003 0.00000 0.02002 -2.91811 D3 -2.94340 -0.00097 -0.00040 0.00000 -0.00042 -2.94382 D4 0.24968 -0.00317 -0.00203 0.00000 -0.00205 0.24763 D5 -0.11060 -0.00011 -0.01702 0.00000 -0.01701 -0.12761 D6 3.08476 -0.00048 -0.02221 0.00000 -0.02221 3.06255 D7 2.98548 0.00117 0.00532 0.00000 0.00534 2.99082 D8 -0.10234 0.00080 0.00012 0.00000 0.00014 -0.10220 D9 0.11417 -0.00003 -0.00598 0.00000 -0.00600 0.10817 D10 3.08850 -0.00062 0.05565 0.00000 0.05564 -3.13904 D11 -2.98028 -0.00128 -0.02835 0.00000 -0.02838 -3.00866 D12 -0.00595 -0.00187 0.03327 0.00000 0.03326 0.02731 D13 -0.10590 -0.00057 -0.01639 0.00000 -0.01638 -0.12227 D14 3.07150 -0.00053 -0.00900 0.00000 -0.00899 3.06251 D15 2.98633 0.00157 -0.01494 0.00000 -0.01493 2.97140 D16 -0.11946 0.00160 -0.00755 0.00000 -0.00754 -0.12700 D17 0.06964 0.00059 -0.02565 0.00000 -0.02569 0.04395 D18 3.12752 0.00522 0.02130 0.00000 0.02126 -3.13440 D19 -3.01948 -0.00168 -0.02716 0.00000 -0.02721 -3.04669 D20 0.03840 0.00295 0.01978 0.00000 0.01975 0.05815 D21 0.01193 0.00030 0.00160 0.00000 0.00160 0.01353 D22 -3.11769 0.00026 0.00631 0.00000 0.00631 -3.11139 D23 3.11674 0.00026 -0.00631 0.00000 -0.00630 3.11044 D24 -0.01288 0.00022 -0.00160 0.00000 -0.00160 -0.01448 D25 0.03653 0.00007 0.00581 0.00000 0.00580 0.04233 D26 -3.12762 0.00015 0.01196 0.00000 0.01196 -3.11566 D27 -3.11685 0.00010 0.00115 0.00000 0.00114 -3.11570 D28 0.00219 0.00019 0.00730 0.00000 0.00730 0.00950 D29 0.01570 -0.00002 0.00363 0.00000 0.00364 0.01934 D30 3.10227 0.00031 0.00857 0.00000 0.00858 3.11085 D31 -3.10301 -0.00012 -0.00266 0.00000 -0.00266 -3.10567 D32 -0.01644 0.00021 0.00228 0.00000 0.00228 -0.01416 D33 -1.51803 -0.00095 -0.00993 0.00000 -0.00995 -1.52799 D34 1.78232 -0.00036 -0.06709 0.00000 -0.06711 1.71521 D35 1.02988 0.01165 0.10022 0.00000 0.10016 1.13004 D36 -2.03163 0.00726 0.05555 0.00000 0.05548 -1.97616 D37 1.91383 -0.00509 -0.08916 0.00000 -0.08930 1.82453 D38 -0.61945 -0.00866 0.23567 0.00000 0.23599 -0.38346 D39 -1.68297 -0.00516 -0.08663 0.00000 -0.08657 -1.76954 D40 -1.19370 0.00873 0.35880 0.00000 0.35856 -0.83514 D41 -1.67868 0.00495 0.05916 0.00000 0.05934 -1.61934 D42 -2.09773 0.00712 -0.14896 0.00000 -0.14914 -2.24687 Item Value Threshold Converged? Maximum Force 0.040848 0.000450 NO RMS Force 0.007420 0.000300 NO Maximum Displacement 1.178291 0.001800 NO RMS Displacement 0.186952 0.001200 NO Predicted change in Energy=-2.697126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848359 -0.579376 -0.692964 2 6 0 1.059848 0.872695 -0.968148 3 6 0 2.344970 1.446433 -0.576524 4 6 0 3.255962 0.743590 0.134244 5 6 0 2.985825 -0.626527 0.519844 6 6 0 1.843125 -1.245013 0.137230 7 6 0 -0.194602 -1.295519 -1.196132 8 6 0 0.106988 1.673389 -1.502465 9 1 0 2.528996 2.483770 -0.844281 10 1 0 4.192818 1.202487 0.437094 11 1 0 3.723650 -1.161577 1.111571 12 1 0 1.658675 -2.282122 0.405420 13 1 0 -0.895590 -0.884284 -1.914487 14 1 0 -0.895171 1.330352 -1.734660 15 16 0 -2.345565 -0.571500 0.707891 16 8 0 -2.974334 0.417541 -0.179791 17 8 0 -2.954953 -1.904646 0.798208 18 1 0 0.313412 2.723236 -1.689622 19 1 0 -0.303459 -2.350490 -0.962748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492972 0.000000 3 C 2.521370 1.460850 0.000000 4 C 2.868983 2.460662 1.352438 0.000000 5 C 2.458025 2.858527 2.431025 1.448751 0.000000 6 C 1.456658 2.513975 2.829342 2.439397 1.354505 7 C 1.361545 2.515308 3.788356 4.223063 3.675220 8 C 2.505968 1.354454 2.432578 3.668703 4.203219 9 H 3.497185 2.183873 1.087026 2.124669 3.426875 10 H 3.954425 3.449489 2.121668 1.086280 2.192936 11 H 3.444213 3.944533 3.398845 2.191703 1.086649 12 H 2.182292 3.492586 3.916291 3.432170 2.124950 13 H 2.150917 2.793970 4.209942 4.907409 4.588877 14 H 2.787847 2.149206 3.442857 4.590098 4.896355 15 S 3.487637 4.060991 5.265253 5.782356 5.334990 16 O 3.983739 4.135613 5.432404 6.246721 6.091229 17 O 4.294778 5.191557 6.419408 6.784502 6.083085 18 H 3.490952 2.121837 2.645078 3.987993 4.821249 19 H 2.129862 3.499651 4.645425 4.842128 3.998690 6 7 8 9 10 6 C 0.000000 7 C 2.435721 0.000000 8 C 3.770920 2.999869 0.000000 9 H 3.916325 4.671703 2.637431 0.000000 10 H 3.406058 5.306309 4.547268 2.460063 0.000000 11 H 2.119593 4.549300 5.286819 4.305939 2.502766 12 H 1.086988 2.640642 4.657663 5.003292 4.308756 13 H 3.440963 1.084681 2.777881 4.921069 5.981341 14 H 4.199374 2.770561 1.084395 3.721299 5.533579 15 S 4.280700 2.962456 3.992521 5.958629 6.780178 16 O 5.106123 3.419712 3.580666 5.915868 7.236350 17 O 4.888103 3.459474 5.241271 7.213159 7.802263 18 H 4.628651 4.080686 1.086194 2.383434 4.678182 19 H 2.653272 1.085948 4.080609 5.604186 5.899128 11 12 13 14 15 11 H 0.000000 12 H 2.453240 0.000000 13 H 5.529131 3.722927 0.000000 14 H 5.970280 4.914472 2.221925 0.000000 15 S 6.111180 4.364821 3.012827 3.418587 0.000000 16 O 7.001730 5.394018 3.004179 2.752047 1.470215 17 O 6.727115 4.645679 3.555394 4.596013 1.468601 18 H 5.879471 5.590397 3.811358 1.844676 4.865544 19 H 4.683366 2.393017 1.845586 3.807174 3.182144 16 17 18 19 16 O 0.000000 17 O 2.519804 0.000000 18 H 4.290117 6.187795 0.000000 19 H 3.925378 3.214057 5.162516 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 -0.799977 -0.344769 0.668449 2 6 0 -1.359726 0.978373 0.262315 3 6 0 -2.688724 0.983596 -0.344166 4 6 0 -3.334779 -0.161047 -0.662749 5 6 0 -2.724249 -1.446697 -0.392127 6 6 0 -1.522168 -1.530094 0.226525 7 6 0 0.313909 -0.485083 1.438759 8 6 0 -0.675336 2.141335 0.379261 9 1 0 -3.128423 1.951572 -0.570686 10 1 0 -4.310766 -0.129632 -1.138634 11 1 0 -3.253344 -2.351169 -0.679863 12 1 0 -1.082062 -2.497957 0.452555 13 1 0 0.820889 0.358182 1.895275 14 1 0 0.345878 2.195703 0.739926 15 16 0 2.447103 -0.150431 -0.589452 16 8 0 2.736246 1.248347 -0.241102 17 8 0 3.345016 -1.190952 -0.071903 18 1 0 -1.130545 3.079474 0.075130 19 1 0 0.680929 -1.472119 1.703975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8054290 0.5212986 0.4500797 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 641.6123549462 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= 5.05D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000175 -0.000023 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.011559 0.010671 -0.001561 Ang= 1.81 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199399992 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000279346 0.000019703 0.000085981 2 6 0.000101433 -0.000012247 0.000112939 3 6 -0.000145049 0.000088398 -0.000068569 4 6 0.000040244 -0.000111495 0.000053780 5 6 0.000064171 0.000152301 0.000003118 6 6 -0.000263419 -0.000028443 -0.000120037 7 6 -0.000304728 -0.000208562 -0.000045116 8 6 -0.000105944 0.000147170 -0.000281558 9 1 0.000014431 -0.000009628 0.000015633 10 1 -0.000005746 0.000004815 -0.000009870 11 1 -0.000002290 -0.000008666 -0.000013698 12 1 0.000018983 -0.000004015 -0.000014214 13 1 0.000262506 -0.000075410 0.000130142 14 1 0.000128458 -0.000047850 0.000168839 15 16 0.000362039 -0.000004362 0.000257317 16 8 -0.000225414 0.000424291 -0.000220754 17 8 -0.000265255 -0.000400874 0.000021715 18 1 0.000008062 0.000067899 -0.000009294 19 1 0.000038172 0.000006976 -0.000066356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424291 RMS 0.000155678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482587 RMS 0.000106728 Search for a local minimum. Step number 42 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 33 34 36 38 39 40 42 ITU= 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00095 0.00117 0.00316 0.00916 Eigenvalues --- 0.01339 0.01520 0.01673 0.01763 0.01844 Eigenvalues --- 0.01986 0.02052 0.02090 0.02161 0.02208 Eigenvalues --- 0.02261 0.02424 0.02616 0.03374 0.04325 Eigenvalues --- 0.07085 0.15620 0.15873 0.15951 0.15990 Eigenvalues --- 0.16001 0.16039 0.18955 0.21871 0.22072 Eigenvalues --- 0.22717 0.24518 0.30848 0.33839 0.34398 Eigenvalues --- 0.34729 0.34786 0.34899 0.34913 0.35005 Eigenvalues --- 0.35444 0.35826 0.36007 0.36168 0.39772 Eigenvalues --- 0.53195 0.53867 0.54797 0.55206 0.68560 Eigenvalues --- 1.00229 RFO step: Lambda=-9.76726353D-05 EMin= 3.53869353D-05 Quartic linear search produced a step of 0.09528. Iteration 1 RMS(Cart)= 0.08329837 RMS(Int)= 0.02856336 Iteration 2 RMS(Cart)= 0.06424657 RMS(Int)= 0.00564988 Iteration 3 RMS(Cart)= 0.00519657 RMS(Int)= 0.00389983 Iteration 4 RMS(Cart)= 0.00002248 RMS(Int)= 0.00389982 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00389982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82131 0.00015 -0.00005 -0.00210 -0.00032 2.82099 R2 2.75268 -0.00021 -0.00002 -0.00002 -0.00003 2.75266 R3 2.57295 0.00020 -0.00002 -0.00128 0.00008 2.57303 R4 2.76061 -0.00009 -0.00003 -0.00196 -0.00207 2.75853 R5 2.55955 0.00009 0.00002 0.00151 0.00228 2.56183 R6 2.55574 0.00005 0.00001 0.00061 0.00063 2.55637 R7 2.05418 -0.00001 0.00000 0.00014 0.00014 2.05432 R8 2.73774 -0.00006 -0.00002 -0.00159 -0.00152 2.73622 R9 2.05277 -0.00001 0.00000 -0.00004 -0.00004 2.05273 R10 2.55964 0.00010 0.00001 -0.00014 -0.00004 2.55960 R11 2.05347 0.00000 0.00000 0.00006 0.00006 2.05353 R12 2.05411 0.00000 0.00000 0.00019 0.00019 2.05430 R13 2.04975 -0.00020 0.00000 0.00150 0.00107 2.05082 R14 2.05214 -0.00002 0.00001 0.00003 0.00004 2.05218 R15 2.04921 -0.00013 0.00003 0.00106 -0.00001 2.04920 R16 2.05261 0.00007 -0.00001 -0.00084 -0.00085 2.05176 R17 5.67708 0.00013 0.00001 0.01315 0.01276 5.68984 R18 5.20061 0.00004 -0.00010 -0.05621 -0.05738 5.14324 R19 2.77830 0.00048 -0.00001 -0.00212 -0.00213 2.77617 R20 2.77525 0.00047 0.00000 -0.00012 -0.00011 2.77514 A1 2.04065 0.00002 0.00003 0.00212 0.00133 2.04198 A2 2.15551 0.00006 -0.00004 0.00075 0.00228 2.15779 A3 2.08678 -0.00007 0.00001 -0.00274 -0.00347 2.08330 A4 2.04563 0.00002 0.00000 0.00077 0.00065 2.04628 A5 2.15079 0.00006 0.00000 0.00237 0.00198 2.15277 A6 2.08571 -0.00009 0.00000 -0.00273 -0.00231 2.08340 A7 2.12863 -0.00004 -0.00001 0.00285 0.00268 2.13131 A8 2.04619 0.00004 0.00001 -0.00129 -0.00121 2.04498 A9 2.10755 0.00000 0.00000 -0.00114 -0.00110 2.10644 A10 2.10106 0.00000 0.00001 -0.00050 -0.00045 2.10061 A11 2.10356 -0.00001 0.00000 0.00042 0.00040 2.10396 A12 2.07845 0.00001 -0.00001 0.00012 0.00009 2.07854 A13 2.11058 0.00004 0.00000 -0.00084 -0.00068 2.10990 A14 2.07601 -0.00001 0.00000 0.00033 0.00024 2.07625 A15 2.09648 -0.00003 0.00000 0.00057 0.00049 2.09697 A16 2.12758 -0.00003 -0.00002 0.00194 0.00199 2.12957 A17 2.04961 0.00003 0.00002 -0.00052 -0.00058 2.04903 A18 2.10496 0.00001 0.00000 -0.00095 -0.00100 2.10396 A19 2.14168 -0.00019 0.00001 0.00284 0.00238 2.14407 A20 2.10405 0.00010 0.00001 0.00118 0.00171 2.10576 A21 2.03294 0.00009 -0.00002 -0.00415 -0.00421 2.02873 A22 2.15031 -0.00009 0.00009 0.00790 0.00423 2.15453 A23 2.10093 0.00005 -0.00003 -0.00279 -0.00105 2.09989 A24 2.03140 0.00004 -0.00006 -0.00509 -0.00317 2.02823 A25 1.80191 0.00015 -0.00011 -0.06197 -0.05890 1.74301 A26 2.32150 0.00021 -0.00014 -0.20954 -0.20833 2.11317 A27 2.06048 -0.00017 -0.00001 0.00236 0.00235 2.06283 A28 0.78799 0.00007 0.00000 -0.00998 -0.00805 0.77994 A29 1.32966 0.00005 -0.00050 -0.03761 -0.01821 1.31145 A30 1.81435 0.00025 -0.00019 0.17633 0.15757 1.97192 D1 0.17362 0.00000 -0.00003 -0.04500 -0.04506 0.12856 D2 -2.91811 -0.00002 -0.00003 -0.05455 -0.05325 -2.97137 D3 -2.94382 0.00001 0.00000 -0.05115 -0.05262 -2.99644 D4 0.24763 -0.00001 0.00000 -0.06071 -0.06081 0.18682 D5 -0.12761 0.00001 0.00002 0.03194 0.03162 -0.09599 D6 3.06255 0.00002 0.00003 0.02093 0.02060 3.08315 D7 2.99082 0.00000 0.00000 0.03789 0.03893 3.02975 D8 -0.10220 0.00001 0.00000 0.02688 0.02791 -0.07430 D9 0.10817 0.00002 0.00001 -0.01384 -0.01103 0.09714 D10 -3.13904 -0.00005 -0.00007 -0.01557 -0.01257 3.13157 D11 -3.00866 0.00003 0.00003 -0.02021 -0.01883 -3.02749 D12 0.02731 -0.00004 -0.00005 -0.02195 -0.02037 0.00694 D13 -0.12227 0.00001 0.00002 0.03252 0.03299 -0.08929 D14 3.06251 0.00000 0.00001 0.02153 0.02196 3.08447 D15 2.97140 0.00002 0.00002 0.04186 0.04096 3.01236 D16 -0.12700 0.00002 0.00001 0.03086 0.02993 -0.09707 D17 0.04395 0.00006 0.00003 -0.01258 -0.01566 0.02828 D18 -3.13440 0.00002 -0.00003 -0.01223 -0.01541 3.13337 D19 -3.04669 0.00004 0.00003 -0.02244 -0.02410 -3.07080 D20 0.05815 0.00000 -0.00003 -0.02209 -0.02385 0.03429 D21 0.01353 0.00000 0.00000 -0.00437 -0.00479 0.00874 D22 -3.11139 -0.00001 -0.00001 -0.00799 -0.00814 -3.11952 D23 3.11044 0.00001 0.00001 0.00700 0.00662 3.11705 D24 -0.01448 0.00000 0.00000 0.00338 0.00327 -0.01121 D25 0.04233 0.00000 -0.00001 -0.01109 -0.01110 0.03123 D26 -3.11566 -0.00001 -0.00002 -0.00683 -0.00655 -3.12221 D27 -3.11570 0.00001 0.00000 -0.00752 -0.00780 -3.12351 D28 0.00950 0.00000 -0.00001 -0.00326 -0.00325 0.00624 D29 0.01934 0.00000 0.00000 -0.00393 -0.00349 0.01585 D30 3.11085 -0.00001 -0.00001 0.00743 0.00789 3.11874 D31 -3.10567 0.00001 0.00000 -0.00824 -0.00809 -3.11376 D32 -0.01416 0.00000 0.00000 0.00312 0.00329 -0.01087 D33 -1.52799 -0.00003 0.00001 0.10138 0.10660 -1.42139 D34 1.71521 0.00004 0.00009 0.10277 0.10777 1.82297 D35 1.13004 -0.00001 -0.00014 0.06902 0.06381 1.19385 D36 -1.97616 0.00003 -0.00008 0.06865 0.06354 -1.91262 D37 1.82453 0.00007 0.00010 0.06665 0.06087 1.88540 D38 -0.38346 -0.00023 -0.00028 -0.30641 -0.30414 -0.68760 D39 -1.76954 0.00005 0.00012 -0.07270 -0.06779 -1.83734 D40 -0.83514 -0.00015 -0.00050 -0.39961 -0.40138 -1.23652 D41 -1.61934 -0.00009 -0.00006 0.18293 0.16902 -1.45032 D42 -2.24687 -0.00002 0.00018 0.35864 0.37266 -1.87421 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.591348 0.001800 NO RMS Displacement 0.117298 0.001200 NO Predicted change in Energy=-8.095484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850022 -0.592160 -0.686149 2 6 0 1.047907 0.858745 -0.976298 3 6 0 2.314860 1.455753 -0.564853 4 6 0 3.238253 0.766302 0.143659 5 6 0 2.997359 -0.612984 0.512564 6 6 0 1.864954 -1.248297 0.126997 7 6 0 -0.203266 -1.317777 -1.153039 8 6 0 0.100565 1.639673 -1.551199 9 1 0 2.480100 2.498207 -0.825188 10 1 0 4.164076 1.242102 0.454187 11 1 0 3.746542 -1.139759 1.097464 12 1 0 1.699413 -2.290255 0.389062 13 1 0 -0.934695 -0.914659 -1.846051 14 1 0 -0.885675 1.280353 -1.823447 15 16 0 -2.348704 -0.662252 0.779234 16 8 0 -2.700912 0.580829 0.080008 17 8 0 -3.131717 -1.869354 0.485280 18 1 0 0.294512 2.692340 -1.733175 19 1 0 -0.294639 -2.374366 -0.919375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492805 0.000000 3 C 2.520796 1.459753 0.000000 4 C 2.870130 2.461801 1.352770 0.000000 5 C 2.459350 2.860605 2.430289 1.447947 0.000000 6 C 1.456644 2.514846 2.827183 2.438204 1.354483 7 C 1.361588 2.516727 3.792017 4.227158 3.676270 8 C 2.508201 1.355661 2.431010 3.671567 4.210106 9 H 3.496692 2.182166 1.087101 2.124372 3.425879 10 H 3.955735 3.450183 2.122190 1.086260 2.192255 11 H 3.445428 3.946789 3.398485 2.191157 1.086681 12 H 2.181988 3.493546 3.914244 3.430859 2.124419 13 H 2.152810 2.798597 4.221366 4.919153 4.595119 14 H 2.795066 2.152708 3.443581 4.597884 4.911173 15 S 3.519106 4.114886 5.295408 5.801621 5.352936 16 O 3.817333 3.904697 5.132184 5.942401 5.838029 17 O 4.342547 5.200768 6.467173 6.902166 6.256579 18 H 3.491818 2.121919 2.641198 3.987197 4.824302 19 H 2.130940 3.501239 4.648117 4.845118 3.998771 6 7 8 9 10 6 C 0.000000 7 C 2.433280 0.000000 8 C 3.777536 2.999559 0.000000 9 H 3.914251 4.676502 2.631798 0.000000 10 H 3.405158 5.311293 4.548819 2.459751 0.000000 11 H 2.119897 4.549444 5.294696 4.305260 2.502279 12 H 1.087087 2.635142 4.665325 5.001324 4.307708 13 H 3.441260 1.085246 2.771879 4.934637 5.995013 14 H 4.214767 2.768647 1.084389 3.715930 5.539771 15 S 4.303926 2.960793 4.090072 5.989993 6.793270 16 O 4.918846 3.370956 3.410316 5.598089 6.906906 17 O 5.047851 3.400610 5.187307 7.230865 7.931628 18 H 4.631971 4.082325 1.085744 2.374641 4.675603 19 H 2.650805 1.085969 4.082633 5.608032 5.903021 11 12 13 14 15 11 H 0.000000 12 H 2.452797 0.000000 13 H 5.534341 3.718402 0.000000 14 H 5.987162 4.932252 2.195676 0.000000 15 S 6.122198 4.380625 2.992532 3.562038 0.000000 16 O 6.750208 5.263221 3.010932 2.721683 1.469087 17 O 6.943884 4.850384 3.342671 4.505061 1.468541 18 H 5.883368 5.594988 3.812366 1.842471 4.955005 19 H 4.682205 2.386488 1.843677 3.810989 3.167931 16 17 18 19 16 O 0.000000 17 O 2.520562 0.000000 18 H 4.088848 6.121245 0.000000 19 H 3.939808 3.205792 5.165354 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 -0.789710 -0.390015 0.659197 2 6 0 -1.351099 0.952816 0.327363 3 6 0 -2.667005 0.989661 -0.303439 4 6 0 -3.318250 -0.136347 -0.674889 5 6 0 -2.723025 -1.435921 -0.443880 6 6 0 -1.525244 -1.551536 0.177877 7 6 0 0.343410 -0.573694 1.391470 8 6 0 -0.682820 2.113054 0.539654 9 1 0 -3.098521 1.968938 -0.494746 10 1 0 -4.287916 -0.078438 -1.161052 11 1 0 -3.257842 -2.324700 -0.767789 12 1 0 -1.093357 -2.530979 0.367405 13 1 0 0.877553 0.244027 1.864526 14 1 0 0.322472 2.158420 0.943669 15 16 0 2.482752 -0.202096 -0.621345 16 8 0 2.454604 1.260854 -0.490188 17 8 0 3.486365 -0.948461 0.148274 18 1 0 -1.135546 3.063044 0.272446 19 1 0 0.703832 -1.574030 1.612268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8190797 0.5214360 0.4551391 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.6089273074 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= 4.91D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.007518 -0.001511 -0.006978 Ang= -1.19 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) = -858.199576611 A.U. after 16 cycles NFock= 16 Conv=0.76D-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 0.000151246 -0.000169771 -0.000012755 2 6 -0.001051168 0.000305829 -0.000179929 3 6 0.000284316 0.000320207 0.000127232 4 6 -0.000034365 0.000127445 -0.000082120 5 6 -0.000024348 0.000026565 0.000035633 6 6 -0.000063155 0.000022100 -0.000013741 7 6 -0.001021177 -0.000512952 0.000042093 8 6 -0.000001528 -0.000503692 0.000091146 9 1 0.000026406 -0.000053825 0.000046281 10 1 -0.000020764 0.000060444 -0.000037474 11 1 -0.000020858 -0.000040344 -0.000032513 12 1 -0.000008435 0.000037934 -0.000070258 13 1 0.000612792 -0.000218105 0.000377953 14 1 0.000504799 -0.000149687 0.000392219 15 16 0.001709954 -0.000913073 -0.000199603 16 8 -0.000763487 0.002093416 -0.000213472 17 8 -0.000752119 -0.000756713 -0.000057855 18 1 0.000216619 0.000293464 -0.000156449 19 1 0.000255272 0.000030758 -0.000056387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093416 RMS 0.000500491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701933 RMS 0.000363218 Search for a local minimum. Step number 43 out of a maximum of 102 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 39 42 43 DE= -1.77D-04 DEPred=-8.10D-05 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 2.2390D+00 2.2420D+00 Trust test= 2.18D+00 RLast= 7.47D-01 DXMaxT set to 2.24D+00 ITU= 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- -0.15557 0.00003 0.00059 0.00121 0.00455 Eigenvalues --- 0.00922 0.01327 0.01524 0.01662 0.01782 Eigenvalues --- 0.01830 0.01998 0.02052 0.02110 0.02166 Eigenvalues --- 0.02252 0.02262 0.02455 0.02623 0.03569 Eigenvalues --- 0.06032 0.15345 0.15839 0.15929 0.15995 Eigenvalues --- 0.16001 0.16028 0.17946 0.21637 0.22071 Eigenvalues --- 0.22661 0.24381 0.30315 0.33534 0.33848 Eigenvalues --- 0.34693 0.34783 0.34836 0.34912 0.34917 Eigenvalues --- 0.35183 0.35610 0.35806 0.36064 0.39083 Eigenvalues --- 0.51680 0.53176 0.53781 0.54696 0.64507 Eigenvalues --- 0.99038 Eigenvalue 2 is 3.23D-05 Eigenvector: D40 D42 D38 A26 D41 1 -0.53170 0.51972 -0.41176 -0.26899 0.21953 A30 D33 D34 D4 D39 1 0.20400 0.14218 0.14121 -0.08632 -0.08141 Use linear search instead of GDIIS. RFO step: Lambda=-1.55617125D-01 EMin=-1.55569784D-01 I= 1 Eig= -1.56D-01 Dot1= -1.63D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.63D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.78D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12111905 RMS(Int)= 0.02775388 Iteration 2 RMS(Cart)= 0.07982297 RMS(Int)= 0.00512160 Iteration 3 RMS(Cart)= 0.00660098 RMS(Int)= 0.00177618 Iteration 4 RMS(Cart)= 0.00002845 RMS(Int)= 0.00177613 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00177613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82099 0.00040 0.00000 0.00520 0.00475 2.82574 R2 2.75266 -0.00013 0.00000 0.00294 0.00286 2.75552 R3 2.57303 0.00030 0.00000 0.00685 0.00611 2.57913 R4 2.75853 0.00030 0.00000 0.02411 0.02412 2.78266 R5 2.56183 -0.00084 0.00000 -0.04369 -0.04332 2.51851 R6 2.55637 -0.00021 0.00000 -0.00959 -0.00953 2.54684 R7 2.05432 -0.00006 0.00000 -0.00330 -0.00330 2.05103 R8 2.73622 0.00011 0.00000 0.00654 0.00659 2.74281 R9 2.05273 0.00000 0.00000 0.00018 0.00018 2.05292 R10 2.55960 0.00009 0.00000 0.00260 0.00258 2.56218 R11 2.05353 -0.00001 0.00000 -0.00076 -0.00076 2.05277 R12 2.05430 -0.00005 0.00000 -0.00395 -0.00395 2.05035 R13 2.05082 -0.00044 0.00000 -0.01439 -0.01467 2.03614 R14 2.05218 -0.00006 0.00000 -0.00260 -0.00260 2.04958 R15 2.04920 -0.00067 0.00000 -0.03334 -0.03246 2.01674 R16 2.05176 0.00035 0.00000 0.01950 0.01950 2.07126 R17 5.68984 -0.00006 0.00000 -0.03344 -0.03419 5.65565 R18 5.14324 -0.00025 0.00000 -0.08486 -0.08382 5.05942 R19 2.77617 0.00152 0.00000 0.04172 0.04172 2.81790 R20 2.77514 0.00103 0.00000 0.02996 0.02996 2.80510 A1 2.04198 -0.00018 0.00000 -0.01313 -0.01272 2.02926 A2 2.15779 0.00020 0.00000 0.00404 0.00298 2.16077 A3 2.08330 -0.00002 0.00000 0.00916 0.00980 2.09310 A4 2.04628 0.00008 0.00000 0.00657 0.00636 2.05264 A5 2.15277 0.00041 0.00000 0.03610 0.03658 2.18934 A6 2.08340 -0.00049 0.00000 -0.04262 -0.04288 2.04052 A7 2.13131 -0.00004 0.00000 -0.00111 -0.00112 2.13019 A8 2.04498 0.00007 0.00000 0.00785 0.00786 2.05283 A9 2.10644 -0.00003 0.00000 -0.00668 -0.00668 2.09976 A10 2.10061 -0.00003 0.00000 -0.00397 -0.00394 2.09667 A11 2.10396 -0.00006 0.00000 -0.00872 -0.00874 2.09522 A12 2.07854 0.00009 0.00000 0.01270 0.01268 2.09122 A13 2.10990 0.00010 0.00000 0.00319 0.00312 2.11303 A14 2.07625 -0.00001 0.00000 0.00476 0.00480 2.08104 A15 2.09697 -0.00010 0.00000 -0.00796 -0.00793 2.08904 A16 2.12957 0.00007 0.00000 0.00866 0.00846 2.13803 A17 2.04903 -0.00008 0.00000 -0.00948 -0.00937 2.03967 A18 2.10396 0.00001 0.00000 0.00075 0.00084 2.10480 A19 2.14407 -0.00047 0.00000 -0.02142 -0.02271 2.12136 A20 2.10576 0.00006 0.00000 -0.00761 -0.00702 2.09874 A21 2.02873 0.00040 0.00000 0.02828 0.02887 2.05760 A22 2.15453 -0.00013 0.00000 0.02235 0.02413 2.17866 A23 2.09989 -0.00005 0.00000 -0.02153 -0.02239 2.07750 A24 2.02823 0.00018 0.00000 -0.00078 -0.00171 2.02652 A25 1.74301 -0.00028 0.00000 -0.07634 -0.07632 1.66669 A26 2.11317 -0.00020 0.00000 -0.11125 -0.11232 2.00085 A27 2.06283 -0.00018 0.00000 -0.00699 -0.00699 2.05584 A28 0.77994 0.00040 0.00000 0.04036 0.04056 0.82050 A29 1.31145 -0.00170 0.00000 -0.40261 -0.40387 0.90759 A30 1.97192 -0.00112 0.00000 -0.32719 -0.32639 1.64553 D1 0.12856 -0.00001 0.00000 -0.00252 -0.00211 0.12644 D2 -2.97137 0.00001 0.00000 -0.00295 -0.00266 -2.97403 D3 -2.99644 -0.00003 0.00000 -0.00810 -0.00715 -3.00359 D4 0.18682 -0.00002 0.00000 -0.00854 -0.00770 0.17912 D5 -0.09599 0.00000 0.00000 0.00007 -0.00012 -0.09611 D6 3.08315 0.00002 0.00000 0.00183 0.00185 3.08499 D7 3.02975 0.00002 0.00000 0.00537 0.00465 3.03440 D8 -0.07430 0.00005 0.00000 0.00713 0.00662 -0.06768 D9 0.09714 0.00015 0.00000 0.01567 0.01606 0.11320 D10 3.13157 0.00004 0.00000 0.00874 0.00849 3.14006 D11 -3.02749 0.00012 0.00000 0.01017 0.01105 -3.01644 D12 0.00694 0.00001 0.00000 0.00324 0.00348 0.01042 D13 -0.08929 0.00001 0.00000 0.00262 0.00229 -0.08700 D14 3.08447 0.00000 0.00000 0.00059 0.00045 3.08492 D15 3.01236 0.00002 0.00000 0.00494 0.00466 3.01702 D16 -0.09707 0.00001 0.00000 0.00291 0.00283 -0.09424 D17 0.02828 0.00008 0.00000 0.00159 0.00328 0.03156 D18 3.13337 0.00000 0.00000 0.00321 0.00427 3.13765 D19 -3.07080 0.00008 0.00000 -0.00002 0.00163 -3.06916 D20 0.03429 0.00000 0.00000 0.00161 0.00262 0.03692 D21 0.00874 -0.00001 0.00000 -0.00175 -0.00166 0.00708 D22 -3.11952 -0.00001 0.00000 -0.00234 -0.00220 -3.12172 D23 3.11705 0.00000 0.00000 0.00062 0.00049 3.11754 D24 -0.01121 0.00000 0.00000 0.00003 -0.00005 -0.01126 D25 0.03123 0.00000 0.00000 -0.00083 -0.00066 0.03056 D26 -3.12221 -0.00001 0.00000 -0.00178 -0.00180 -3.12401 D27 -3.12351 0.00000 0.00000 -0.00040 -0.00028 -3.12379 D28 0.00624 -0.00001 0.00000 -0.00135 -0.00142 0.00483 D29 0.01585 0.00002 0.00000 0.00199 0.00187 0.01773 D30 3.11874 -0.00001 0.00000 -0.00004 -0.00037 3.11837 D31 -3.11376 0.00003 0.00000 0.00286 0.00293 -3.11083 D32 -0.01087 0.00000 0.00000 0.00084 0.00068 -0.01019 D33 -1.42139 0.00029 0.00000 0.05361 0.05284 -1.36855 D34 1.82297 0.00041 0.00000 0.06215 0.06220 1.88517 D35 1.19385 -0.00035 0.00000 -0.06135 -0.05983 1.13402 D36 -1.91262 -0.00027 0.00000 -0.06249 -0.06038 -1.97300 D37 1.88540 0.00016 0.00000 0.04898 0.05490 1.94029 D38 -0.68760 -0.00010 0.00000 0.03263 0.02617 -0.66143 D39 -1.83734 0.00014 0.00000 0.04575 0.04312 -1.79422 D40 -1.23652 -0.00076 0.00000 -0.14009 -0.13941 -1.37593 D41 -1.45032 -0.00042 0.00000 -0.08842 -0.07918 -1.52950 D42 -1.87421 -0.00021 0.00000 -0.03267 -0.04191 -1.91611 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.833631 0.001800 NO RMS Displacement 0.181187 0.001200 NO Predicted change in Energy=-2.951871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759880 -0.617975 -0.630577 2 6 0 0.964432 0.826640 -0.958016 3 6 0 2.250815 1.436219 -0.581264 4 6 0 3.181987 0.763347 0.123386 5 6 0 2.938181 -0.608844 0.528737 6 6 0 1.794715 -1.248693 0.180309 7 6 0 -0.311569 -1.348613 -1.055896 8 6 0 0.061210 1.625920 -1.525055 9 1 0 2.420714 2.469508 -0.866655 10 1 0 4.112557 1.251030 0.399745 11 1 0 3.691752 -1.132070 1.110433 12 1 0 1.629761 -2.281435 0.469189 13 1 0 -1.031239 -0.943412 -1.747888 14 1 0 -0.930714 1.333917 -1.789181 15 16 0 -1.907566 -0.668147 0.452538 16 8 0 -2.495412 0.692149 0.286376 17 8 0 -2.751558 -1.835369 0.093801 18 1 0 0.322575 2.673221 -1.715327 19 1 0 -0.401569 -2.394957 -0.784973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495316 0.000000 3 C 2.538707 1.472519 0.000000 4 C 2.888444 2.467992 1.347727 0.000000 5 C 2.467607 2.857750 2.426285 1.451433 0.000000 6 C 1.458158 2.508418 2.827857 2.444599 1.355847 7 C 1.364819 2.523783 3.813971 4.249236 3.690419 8 C 2.514617 1.332738 2.391882 3.633268 4.182008 9 H 3.513781 2.197299 1.085357 2.114404 3.419231 10 H 3.974315 3.454607 2.112523 1.086356 2.203390 11 H 3.448374 3.943768 3.396211 2.196981 1.086281 12 H 2.175610 3.484209 3.912814 3.435067 2.124399 13 H 2.135978 2.782028 4.218475 4.915888 4.588164 14 H 2.830257 2.130667 3.404652 4.571407 4.910744 15 S 2.879396 3.531631 4.773807 5.297269 4.846708 16 O 3.626866 3.679282 4.881917 5.680184 5.592428 17 O 3.786419 4.690543 6.015209 6.477742 5.836665 18 H 3.492834 2.096511 2.556244 3.899323 4.759114 19 H 2.128490 3.503512 4.664178 4.862291 4.008736 6 7 8 9 10 6 C 0.000000 7 C 2.444303 0.000000 8 C 3.765196 3.034291 0.000000 9 H 3.913186 4.698854 2.590828 0.000000 10 H 3.416014 5.333846 4.500978 2.439424 0.000000 11 H 2.116006 4.557022 5.266226 4.300672 2.522165 12 H 1.084997 2.639091 4.658840 4.998155 4.318265 13 H 3.434699 1.077481 2.800815 4.933617 5.990537 14 H 4.239897 2.849037 1.067212 3.656869 5.498440 15 S 3.757396 2.299046 3.612436 5.506283 6.318853 16 O 4.709916 3.276519 3.269484 5.353202 6.632529 17 O 4.584787 2.740854 4.744774 6.797561 7.532299 18 H 4.598047 4.124576 1.096063 2.272428 4.567287 19 H 2.658826 1.084591 4.114528 5.624498 5.922340 11 12 13 14 15 11 H 0.000000 12 H 2.446231 0.000000 13 H 5.523788 3.713039 0.000000 14 H 5.987992 4.972629 2.279921 0.000000 15 S 5.656891 3.887886 2.384448 3.160348 0.000000 16 O 6.502910 5.088484 2.992840 2.677327 1.491166 17 O 6.560824 4.419937 2.673369 4.111626 1.484393 18 H 5.815197 5.570409 3.861852 1.835734 4.564855 19 H 4.684306 2.390002 1.852208 3.897812 2.604099 16 17 18 19 16 O 0.000000 17 O 2.547753 0.000000 18 H 3.984032 5.748967 0.000000 19 H 3.881004 2.570570 5.203496 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 -0.568038 -0.444760 0.575942 2 6 0 -1.141636 0.924344 0.395631 3 6 0 -2.513964 1.025648 -0.128550 4 6 0 -3.206933 -0.057301 -0.532759 5 6 0 -2.608610 -1.377178 -0.451554 6 6 0 -1.365380 -1.551512 0.060607 7 6 0 0.623367 -0.693573 1.193499 8 6 0 -0.498724 2.068358 0.628194 9 1 0 -2.950093 2.016283 -0.208747 10 1 0 -4.210971 0.057051 -0.931508 11 1 0 -3.173990 -2.238121 -0.796702 12 1 0 -0.933962 -2.544077 0.137486 13 1 0 1.178528 0.089089 1.683602 14 1 0 0.517119 2.142769 0.946731 15 16 0 2.088730 -0.184325 -0.503260 16 8 0 2.311967 1.253444 -0.829699 17 8 0 3.171754 -0.908840 0.207767 18 1 0 -1.021145 3.016502 0.456575 19 1 0 0.984574 -1.711287 1.294115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8961172 0.6178849 0.5246594 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 668.4036072998 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= 4.95D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.017032 -0.017419 0.004429 Ang= -2.84 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) = -858.179607139 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027083691 0.007695713 -0.006186756 2 6 0.023978438 -0.013123989 0.013213550 3 6 -0.005980028 -0.005108504 -0.001207779 4 6 0.002995717 -0.005692613 0.003392086 5 6 0.002316721 0.006090402 -0.000373562 6 6 -0.010426626 0.001348104 -0.005369404 7 6 0.005510725 0.002801543 -0.002989856 8 6 -0.007733450 0.022504161 -0.009962319 9 1 -0.001292193 0.000775757 -0.000674106 10 1 0.000313403 -0.001467885 0.000713051 11 1 0.000426028 0.000336155 0.000021040 12 1 0.000531764 -0.001448860 0.000560428 13 1 0.002234438 -0.003474128 -0.011791741 14 1 -0.011195021 -0.004117556 -0.003194624 15 16 -0.029591861 0.002072673 0.039412466 16 8 0.007310469 -0.010418041 -0.010215040 17 8 -0.002608585 0.006670411 -0.002511872 18 1 -0.003461298 -0.005799248 0.000620299 19 1 -0.000412333 0.000355902 -0.003455861 ------------------------------------------------------------------- Cartesian Forces: Max 0.039412466 RMS 0.010170651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067955055 RMS 0.012634942 Search for a local minimum. Step number 44 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 44 43 ITU= 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90184. Iteration 1 RMS(Cart)= 0.10654997 RMS(Int)= 0.02400211 Iteration 2 RMS(Cart)= 0.06453932 RMS(Int)= 0.00326663 Iteration 3 RMS(Cart)= 0.00504189 RMS(Int)= 0.00015503 Iteration 4 RMS(Cart)= 0.00002417 RMS(Int)= 0.00015457 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82574 -0.01084 -0.00428 0.00000 -0.00422 2.82151 R2 2.75552 -0.00843 -0.00258 0.00000 -0.00257 2.75295 R3 2.57913 0.00988 -0.00551 0.00000 -0.00543 2.57370 R4 2.78266 -0.00494 -0.02176 0.00000 -0.02176 2.76090 R5 2.51851 0.02689 0.03907 0.00000 0.03904 2.55755 R6 2.54684 0.00547 0.00859 0.00000 0.00859 2.55542 R7 2.05103 0.00071 0.00297 0.00000 0.00297 2.05400 R8 2.74281 -0.00541 -0.00594 0.00000 -0.00595 2.73686 R9 2.05292 -0.00021 -0.00016 0.00000 -0.00016 2.05275 R10 2.56218 0.00230 -0.00232 0.00000 -0.00232 2.55986 R11 2.05277 0.00014 0.00068 0.00000 0.00068 2.05346 R12 2.05035 0.00145 0.00356 0.00000 0.00356 2.05391 R13 2.03614 0.00517 0.01323 0.00000 0.01326 2.04940 R14 2.04958 -0.00117 0.00235 0.00000 0.00235 2.05193 R15 2.01674 0.01472 0.02927 0.00000 0.02919 2.04592 R16 2.07126 -0.00647 -0.01759 0.00000 -0.01759 2.05367 R17 5.65565 0.02649 0.03083 0.00000 0.03090 5.68655 R18 5.05942 0.00546 0.07559 0.00000 0.07549 5.13491 R19 2.81790 -0.01656 -0.03763 0.00000 -0.03763 2.78027 R20 2.80510 -0.00316 -0.02702 0.00000 -0.02702 2.77808 A1 2.02926 0.00582 0.01147 0.00000 0.01143 2.04069 A2 2.16077 -0.00686 -0.00269 0.00000 -0.00258 2.15818 A3 2.09310 0.00105 -0.00884 0.00000 -0.00890 2.08420 A4 2.05264 -0.00167 -0.00573 0.00000 -0.00572 2.04692 A5 2.18934 -0.00900 -0.03299 0.00000 -0.03302 2.15632 A6 2.04052 0.01080 0.03867 0.00000 0.03869 2.07921 A7 2.13019 0.00010 0.00101 0.00000 0.00101 2.13120 A8 2.05283 -0.00159 -0.00709 0.00000 -0.00709 2.04575 A9 2.09976 0.00150 0.00603 0.00000 0.00603 2.10579 A10 2.09667 -0.00136 0.00355 0.00000 0.00355 2.10022 A11 2.09522 0.00237 0.00788 0.00000 0.00788 2.10310 A12 2.09122 -0.00100 -0.01143 0.00000 -0.01143 2.07979 A13 2.11303 -0.00099 -0.00282 0.00000 -0.00281 2.11022 A14 2.08104 -0.00004 -0.00432 0.00000 -0.00433 2.07672 A15 2.08904 0.00103 0.00715 0.00000 0.00715 2.09619 A16 2.13803 -0.00188 -0.00763 0.00000 -0.00761 2.13042 A17 2.03967 0.00170 0.00845 0.00000 0.00844 2.04810 A18 2.10480 0.00019 -0.00076 0.00000 -0.00077 2.10404 A19 2.12136 0.00096 0.02048 0.00000 0.02058 2.14194 A20 2.09874 0.00096 0.00633 0.00000 0.00628 2.10502 A21 2.05760 -0.00230 -0.02604 0.00000 -0.02608 2.03152 A22 2.17866 0.00428 -0.02176 0.00000 -0.02193 2.15673 A23 2.07750 0.00028 0.02019 0.00000 0.02027 2.09778 A24 2.02652 -0.00435 0.00154 0.00000 0.00163 2.02815 A25 1.66669 0.02998 0.06882 0.00000 0.06882 1.73551 A26 2.00085 0.02193 0.10129 0.00000 0.10140 2.10225 A27 2.05584 -0.01878 0.00631 0.00000 0.00631 2.06214 A28 0.82050 -0.01386 -0.03658 0.00000 -0.03659 0.78391 A29 0.90759 0.06796 0.36423 0.00000 0.36438 1.27197 A30 1.64553 0.05748 0.29435 0.00000 0.29434 1.93987 D1 0.12644 0.00004 0.00191 0.00000 0.00187 0.12831 D2 -2.97403 -0.00418 0.00240 0.00000 0.00238 -2.97165 D3 -3.00359 -0.00089 0.00645 0.00000 0.00636 -2.99723 D4 0.17912 -0.00512 0.00694 0.00000 0.00687 0.18599 D5 -0.09611 0.00044 0.00011 0.00000 0.00012 -0.09599 D6 3.08499 -0.00012 -0.00167 0.00000 -0.00167 3.08333 D7 3.03440 0.00128 -0.00420 0.00000 -0.00413 3.03027 D8 -0.06768 0.00072 -0.00597 0.00000 -0.00592 -0.07360 D9 0.11320 -0.00154 -0.01448 0.00000 -0.01451 0.09869 D10 3.14006 -0.00562 -0.00766 0.00000 -0.00763 3.13243 D11 -3.01644 -0.00253 -0.00996 0.00000 -0.01004 -3.02648 D12 0.01042 -0.00662 -0.00314 0.00000 -0.00316 0.00726 D13 -0.08700 -0.00034 -0.00206 0.00000 -0.00203 -0.08903 D14 3.08492 -0.00075 -0.00041 0.00000 -0.00040 3.08453 D15 3.01702 0.00307 -0.00420 0.00000 -0.00418 3.01284 D16 -0.09424 0.00266 -0.00255 0.00000 -0.00255 -0.09679 D17 0.03156 0.00114 -0.00296 0.00000 -0.00311 0.02845 D18 3.13765 0.00831 -0.00385 0.00000 -0.00394 3.13370 D19 -3.06916 -0.00280 -0.00147 0.00000 -0.00162 -3.07078 D20 0.03692 0.00438 -0.00237 0.00000 -0.00245 0.03447 D21 0.00708 0.00069 0.00149 0.00000 0.00148 0.00857 D22 -3.12172 0.00008 0.00198 0.00000 0.00197 -3.11975 D23 3.11754 0.00107 -0.00044 0.00000 -0.00043 3.11711 D24 -0.01126 0.00046 0.00005 0.00000 0.00006 -0.01121 D25 0.03056 -0.00026 0.00060 0.00000 0.00058 0.03115 D26 -3.12401 -0.00048 0.00162 0.00000 0.00162 -3.12238 D27 -3.12379 0.00037 0.00025 0.00000 0.00024 -3.12354 D28 0.00483 0.00016 0.00128 0.00000 0.00128 0.00611 D29 0.01773 -0.00063 -0.00169 0.00000 -0.00168 0.01605 D30 3.11837 -0.00002 0.00033 0.00000 0.00036 3.11873 D31 -3.11083 -0.00041 -0.00264 0.00000 -0.00265 -3.11348 D32 -0.01019 0.00020 -0.00062 0.00000 -0.00060 -0.01079 D33 -1.36855 -0.01197 -0.04765 0.00000 -0.04758 -1.41613 D34 1.88517 -0.00817 -0.05609 0.00000 -0.05609 1.82908 D35 1.13402 0.02054 0.05396 0.00000 0.05384 1.18785 D36 -1.97300 0.01348 0.05445 0.00000 0.05427 -1.91873 D37 1.94029 -0.00318 -0.04951 0.00000 -0.05004 1.89025 D38 -0.66143 -0.02742 -0.02360 0.00000 -0.02306 -0.68449 D39 -1.79422 -0.00005 -0.03889 0.00000 -0.03867 -1.83289 D40 -1.37593 0.00748 0.12573 0.00000 0.12568 -1.25025 D41 -1.52950 -0.00790 0.07141 0.00000 0.07061 -1.45889 D42 -1.91611 0.01208 0.03779 0.00000 0.03859 -1.87752 Item Value Threshold Converged? Maximum Force 0.067955 0.000450 NO RMS Force 0.012635 0.000300 NO Maximum Displacement 0.741716 0.001800 NO RMS Displacement 0.163324 0.001200 NO Predicted change in Energy=-9.857169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840337 -0.594177 -0.681784 2 6 0 1.040111 0.856083 -0.975261 3 6 0 2.308693 1.453705 -0.565280 4 6 0 3.231460 0.765397 0.144206 5 6 0 2.989005 -0.613121 0.516278 6 6 0 1.855718 -1.248335 0.132668 7 6 0 -0.214495 -1.319888 -1.146076 8 6 0 0.098305 1.639396 -1.550673 9 1 0 2.475328 2.495209 -0.827803 10 1 0 4.157572 1.241925 0.452781 11 1 0 3.737500 -1.139944 1.101942 12 1 0 1.689296 -2.289334 0.397124 13 1 0 -0.943727 -0.916285 -1.839948 14 1 0 -0.888362 1.287023 -1.823560 15 16 0 -2.300065 -0.665829 0.750547 16 8 0 -2.683008 0.594784 0.095720 17 8 0 -3.087676 -1.870372 0.450662 18 1 0 0.299520 2.691673 -1.733067 19 1 0 -0.306558 -2.375472 -0.908797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493081 0.000000 3 C 2.522591 1.461005 0.000000 4 C 2.871963 2.462405 1.352272 0.000000 5 C 2.460180 2.860320 2.429890 1.448286 0.000000 6 C 1.456796 2.514219 2.827249 2.438835 1.354618 7 C 1.361945 2.517552 3.794288 4.229403 3.677683 8 C 2.508870 1.353395 2.427199 3.667854 4.207406 9 H 3.498403 2.183650 1.086930 2.123391 3.425220 10 H 3.957596 3.450615 2.121239 1.086270 2.193349 11 H 3.445736 3.946493 3.398255 2.191725 1.086642 12 H 2.181360 3.492639 3.914105 3.431270 2.124413 13 H 2.151274 2.797246 4.221358 4.919056 4.594571 14 H 2.798386 2.150426 3.439798 4.595338 4.911147 15 S 3.452366 4.056034 5.240656 5.745766 5.294518 16 O 3.798960 3.882898 5.108008 5.917127 5.814433 17 O 4.282568 5.148343 6.418911 6.853661 6.205725 18 H 3.492060 2.119466 2.633071 3.978815 4.818147 19 H 2.130708 3.501555 4.649746 4.846798 3.999682 6 7 8 9 10 6 C 0.000000 7 C 2.434356 0.000000 8 C 3.776392 3.003150 0.000000 9 H 3.914147 4.678826 2.627774 0.000000 10 H 3.406230 5.313587 4.544169 2.457756 0.000000 11 H 2.119515 4.550191 5.291960 4.304804 2.504231 12 H 1.086882 2.635472 4.664771 5.001014 4.308744 13 H 3.440692 1.084496 2.775070 4.934842 5.994809 14 H 4.217208 2.776521 1.082657 3.710210 5.535813 15 S 4.241653 2.893886 4.044979 5.940348 6.740124 16 O 4.898825 3.361783 3.396693 5.574311 6.880394 17 O 4.992514 3.332833 5.145317 7.186082 7.885431 18 H 4.628864 4.086734 1.086757 2.364792 4.665219 19 H 2.651514 1.085834 4.085963 5.609723 5.904907 11 12 13 14 15 11 H 0.000000 12 H 2.452143 0.000000 13 H 5.533410 3.717871 0.000000 14 H 5.987264 4.936202 2.204064 0.000000 15 S 6.066338 4.321536 2.934799 3.525984 0.000000 16 O 6.726417 5.246524 3.009192 2.717275 1.471254 17 O 6.894978 4.795608 3.279282 4.469699 1.470097 18 H 5.876927 5.592818 3.817649 1.841818 4.919248 19 H 4.682308 2.386689 1.844520 3.819576 3.106505 16 17 18 19 16 O 0.000000 17 O 2.523239 0.000000 18 H 4.078833 6.087201 0.000000 19 H 3.934335 3.136538 5.169401 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 -0.765970 -0.393322 0.653799 2 6 0 -1.331162 0.951212 0.334302 3 6 0 -2.652286 0.991549 -0.288225 4 6 0 -3.305053 -0.132003 -0.662613 5 6 0 -2.706927 -1.432738 -0.443827 6 6 0 -1.504810 -1.551562 0.169186 7 6 0 0.372832 -0.580957 1.376861 8 6 0 -0.667729 2.111379 0.547724 9 1 0 -3.086182 1.971317 -0.470444 10 1 0 -4.277959 -0.070605 -1.141848 11 1 0 -3.242700 -2.320229 -0.769555 12 1 0 -1.071028 -2.531693 0.349431 13 1 0 0.907154 0.234839 1.851318 14 1 0 0.338414 2.161454 0.944351 15 16 0 2.440056 -0.203121 -0.612713 16 8 0 2.443000 1.265354 -0.522382 17 8 0 3.450955 -0.947149 0.152592 18 1 0 -1.128851 3.060486 0.287716 19 1 0 0.735253 -1.582609 1.587523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8233427 0.5309481 0.4620095 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 644.9154718063 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= 4.91D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001005 -0.001685 0.000220 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.015920 0.015791 -0.004253 Ang= 2.62 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199648960 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.001487578 0.000509210 -0.000011433 2 6 0.001340570 -0.000685268 0.000986960 3 6 -0.000291966 -0.000202980 -0.000017898 4 6 0.000233722 -0.000323098 0.000198121 5 6 0.000048134 0.000448586 -0.000053276 6 6 -0.000673310 0.000106658 -0.000365814 7 6 -0.000890213 -0.000338348 0.000502726 8 6 -0.000721956 0.001580800 -0.000801024 9 1 -0.000101757 0.000026716 -0.000030313 10 1 0.000007038 -0.000089375 0.000033689 11 1 0.000017829 -0.000003135 -0.000019846 12 1 0.000035140 -0.000097846 -0.000008318 13 1 0.000367852 -0.000327733 -0.000248012 14 1 -0.000614118 -0.000614212 0.000048376 15 16 0.000168922 -0.000433326 0.000034348 16 8 -0.000148708 0.000572963 0.000181107 17 8 -0.000346394 0.000174288 -0.000072710 18 1 -0.000088836 -0.000337498 -0.000059450 19 1 0.000170473 0.000033596 -0.000297233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580800 RMS 0.000491302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680322 RMS 0.000299938 Search for a local minimum. Step number 45 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 44 43 45 ITU= 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00081 0.00122 0.00490 0.00964 Eigenvalues --- 0.01334 0.01526 0.01652 0.01767 0.01825 Eigenvalues --- 0.02001 0.02034 0.02052 0.02161 0.02194 Eigenvalues --- 0.02252 0.02469 0.02627 0.03509 0.03860 Eigenvalues --- 0.06732 0.14258 0.15833 0.15935 0.15995 Eigenvalues --- 0.16004 0.16058 0.17232 0.21545 0.22082 Eigenvalues --- 0.22775 0.24289 0.29839 0.32314 0.33864 Eigenvalues --- 0.34694 0.34779 0.34826 0.34914 0.34919 Eigenvalues --- 0.35587 0.35829 0.35973 0.36261 0.39795 Eigenvalues --- 0.49313 0.53250 0.54616 0.56285 0.63372 Eigenvalues --- 0.99052 RFO step: Lambda=-5.80629300D-04 EMin= 3.18769051D-05 Quartic linear search produced a step of -0.11192. Iteration 1 RMS(Cart)= 0.09788738 RMS(Int)= 0.04326796 Iteration 2 RMS(Cart)= 0.08691608 RMS(Int)= 0.01060758 Iteration 3 RMS(Cart)= 0.01507626 RMS(Int)= 0.00541361 Iteration 4 RMS(Cart)= 0.00043718 RMS(Int)= 0.00540901 Iteration 5 RMS(Cart)= 0.00000608 RMS(Int)= 0.00540901 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00540901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82151 -0.00023 -0.00006 -0.00333 0.00029 2.82181 R2 2.75295 -0.00063 -0.00003 -0.00216 -0.00189 2.75106 R3 2.57370 0.00083 -0.00008 -0.00143 0.00202 2.57572 R4 2.76090 -0.00022 -0.00026 -0.00073 -0.00099 2.75991 R5 2.55755 0.00168 0.00048 -0.00095 -0.00017 2.55738 R6 2.55542 0.00026 0.00011 0.00098 0.00077 2.55619 R7 2.05400 0.00002 0.00004 -0.00061 -0.00057 2.05343 R8 2.73686 -0.00035 -0.00007 -0.00277 -0.00317 2.73370 R9 2.05275 -0.00002 0.00000 0.00006 0.00006 2.05281 R10 2.55986 0.00012 -0.00003 0.00154 0.00149 2.56134 R11 2.05346 0.00000 0.00001 -0.00002 -0.00002 2.05344 R12 2.05391 0.00009 0.00004 -0.00045 -0.00041 2.05350 R13 2.04940 0.00006 0.00016 -0.00353 -0.00281 2.04659 R14 2.05193 -0.00011 0.00003 0.00034 0.00037 2.05230 R15 2.04592 0.00057 0.00037 -0.00320 -0.00582 2.04010 R16 2.05367 -0.00033 -0.00021 0.00217 0.00196 2.05563 R17 5.68655 0.00051 0.00037 0.12711 0.12579 5.81234 R18 5.13491 -0.00018 0.00093 -0.15491 -0.15489 4.98001 R19 2.78027 0.00016 -0.00046 0.00468 0.00423 2.78449 R20 2.77808 0.00006 -0.00033 0.00656 0.00623 2.78431 A1 2.04069 0.00020 0.00014 0.00119 -0.00043 2.04026 A2 2.15818 0.00004 -0.00004 -0.00103 0.00458 2.16277 A3 2.08420 -0.00024 -0.00010 -0.00017 -0.00415 2.08005 A4 2.04692 -0.00008 -0.00007 0.00115 0.00121 2.04813 A5 2.15632 -0.00027 -0.00040 0.00681 0.00749 2.16382 A6 2.07921 0.00035 0.00047 -0.00788 -0.00866 2.07054 A7 2.13120 0.00001 0.00001 -0.00017 0.00013 2.13134 A8 2.04575 -0.00011 -0.00009 0.00178 0.00156 2.04730 A9 2.10579 0.00010 0.00007 -0.00148 -0.00156 2.10422 A10 2.10022 -0.00013 0.00004 -0.00015 -0.00015 2.10007 A11 2.10310 0.00016 0.00010 -0.00073 -0.00061 2.10249 A12 2.07979 -0.00003 -0.00014 0.00090 0.00078 2.08057 A13 2.11022 0.00005 -0.00004 0.00007 0.00032 2.11054 A14 2.07672 -0.00003 -0.00005 0.00031 0.00012 2.07684 A15 2.09619 -0.00002 0.00009 -0.00038 -0.00044 2.09575 A16 2.13042 -0.00005 -0.00010 0.00001 0.00084 2.13126 A17 2.04810 0.00005 0.00010 0.00095 0.00058 2.04869 A18 2.10404 0.00000 -0.00001 -0.00090 -0.00136 2.10267 A19 2.14194 -0.00006 0.00024 -0.00364 0.00045 2.14239 A20 2.10502 0.00003 0.00008 0.00114 -0.00046 2.10456 A21 2.03152 0.00000 -0.00031 0.00033 -0.00237 2.02915 A22 2.15673 0.00005 -0.00025 0.00803 0.00267 2.15940 A23 2.09778 0.00005 0.00024 -0.00490 -0.00228 2.09550 A24 2.02815 -0.00010 0.00001 -0.00365 -0.00104 2.02712 A25 1.73551 0.00038 0.00084 -0.11482 -0.11090 1.62461 A26 2.10225 0.00028 0.00122 -0.20246 -0.20024 1.90200 A27 2.06214 -0.00094 0.00008 0.00003 0.00010 2.06225 A28 0.78391 -0.00004 -0.00044 -0.00171 0.00294 0.78685 A29 1.27197 0.00009 0.00442 -0.10052 -0.06460 1.20737 A30 1.93987 0.00039 0.00359 0.07636 0.04807 1.98794 D1 0.12831 -0.00001 0.00003 -0.02009 -0.01991 0.10841 D2 -2.97165 -0.00011 0.00003 -0.02240 -0.02085 -2.99249 D3 -2.99723 -0.00007 0.00009 -0.01875 -0.01974 -3.01697 D4 0.18599 -0.00016 0.00009 -0.02106 -0.02068 0.16532 D5 -0.09599 0.00001 0.00000 0.01406 0.01356 -0.08243 D6 3.08333 0.00002 -0.00002 0.01234 0.01192 3.09524 D7 3.03027 0.00007 -0.00006 0.01277 0.01348 3.04375 D8 -0.07360 0.00007 -0.00008 0.01105 0.01184 -0.06176 D9 0.09869 0.00015 -0.00017 0.00544 0.00832 0.10700 D10 3.13243 -0.00021 -0.00010 -0.01932 -0.01628 3.11615 D11 -3.02648 0.00009 -0.00011 0.00680 0.00846 -3.01802 D12 0.00726 -0.00027 -0.00004 -0.01796 -0.01614 -0.00888 D13 -0.08903 0.00002 -0.00003 0.01466 0.01484 -0.07420 D14 3.08453 0.00000 -0.00001 0.00980 0.01009 3.09461 D15 3.01284 0.00009 -0.00005 0.01722 0.01611 3.02895 D16 -0.09679 0.00007 -0.00003 0.01236 0.01136 -0.08542 D17 0.02845 0.00011 -0.00002 0.00209 -0.00043 0.02802 D18 3.13370 0.00017 -0.00004 -0.01552 -0.01814 3.11556 D19 -3.07078 0.00002 0.00000 -0.00048 -0.00161 -3.07239 D20 0.03447 0.00009 -0.00002 -0.01809 -0.01932 0.01515 D21 0.00857 0.00001 0.00002 -0.00180 -0.00217 0.00640 D22 -3.11975 -0.00001 0.00003 -0.00414 -0.00416 -3.12391 D23 3.11711 0.00002 -0.00001 0.00329 0.00279 3.11990 D24 -0.01121 0.00001 0.00000 0.00095 0.00080 -0.01041 D25 0.03115 -0.00001 0.00001 -0.00550 -0.00537 0.02577 D26 -3.12238 -0.00003 0.00002 -0.00531 -0.00495 -3.12733 D27 -3.12354 0.00001 0.00000 -0.00320 -0.00341 -3.12696 D28 0.00611 -0.00001 0.00001 -0.00301 -0.00299 0.00312 D29 0.01605 -0.00001 -0.00002 -0.00123 -0.00081 0.01524 D30 3.11873 -0.00001 0.00000 0.00058 0.00093 3.11966 D31 -3.11348 0.00001 -0.00003 -0.00143 -0.00124 -3.11471 D32 -0.01079 0.00000 -0.00001 0.00039 0.00050 -0.01029 D33 -1.41613 -0.00023 -0.00059 0.11752 0.12203 -1.29410 D34 1.82908 0.00011 -0.00068 0.14125 0.14554 1.97462 D35 1.18785 0.00016 0.00067 0.02691 0.02369 1.21154 D36 -1.91873 0.00009 0.00068 0.04391 0.04078 -1.87794 D37 1.89025 0.00018 -0.00054 0.07598 0.07358 1.96384 D38 -0.68449 -0.00069 -0.00035 -0.36066 -0.36149 -1.04598 D39 -1.83289 0.00011 -0.00050 -0.04860 -0.04541 -1.87830 D40 -1.25025 -0.00068 0.00154 -0.50156 -0.49330 -1.74355 D41 -1.45889 -0.00052 0.00096 0.12708 0.11582 -1.34307 D42 -1.87752 0.00004 0.00037 0.41991 0.43250 -1.44502 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.721699 0.001800 NO RMS Displacement 0.149577 0.001200 NO Predicted change in Energy=-4.678619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846280 -0.631138 -0.667253 2 6 0 1.007607 0.822800 -0.966905 3 6 0 2.257876 1.457416 -0.558136 4 6 0 3.206034 0.793547 0.141876 5 6 0 3.008745 -0.592515 0.506002 6 6 0 1.890064 -1.259058 0.129975 7 6 0 -0.197919 -1.387488 -1.109280 8 6 0 0.052773 1.585754 -1.547967 9 1 0 2.393163 2.504217 -0.816331 10 1 0 4.119339 1.296776 0.446316 11 1 0 3.778619 -1.101019 1.080014 12 1 0 1.758645 -2.305912 0.390111 13 1 0 -0.945309 -1.010028 -1.796189 14 1 0 -0.923094 1.216518 -1.825151 15 16 0 -2.325138 -0.715018 0.737260 16 8 0 -2.301101 0.710032 0.363325 17 8 0 -3.307843 -1.591005 0.075577 18 1 0 0.229404 2.645992 -1.715260 19 1 0 -0.249191 -2.447433 -0.878303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493236 0.000000 3 C 2.523206 1.460480 0.000000 4 C 2.872779 2.462383 1.352680 0.000000 5 C 2.460543 2.859567 2.428665 1.446610 0.000000 6 C 1.455796 2.513168 2.826308 2.438259 1.355405 7 C 1.363013 2.521693 3.798442 4.231926 3.677473 8 C 2.513945 1.353307 2.420478 3.664181 4.207305 9 H 3.499360 2.183941 1.086627 2.122572 3.423048 10 H 3.958510 3.450322 2.121267 1.086300 2.192351 11 H 3.445627 3.945816 3.397320 2.190283 1.086633 12 H 2.180665 3.492047 3.912933 3.429753 2.124125 13 H 2.151242 2.803721 4.228646 4.923680 4.594447 14 H 2.808068 2.149234 3.432481 4.593234 4.915916 15 S 3.469523 4.046758 5.234648 5.764037 5.340299 16 O 3.573071 3.567881 4.710833 5.512219 5.469136 17 O 4.327803 5.053349 6.377436 6.936936 6.409487 18 H 3.495488 2.118883 2.620371 3.967472 4.811099 19 H 2.131554 3.504542 4.651423 4.845957 3.996394 6 7 8 9 10 6 C 0.000000 7 C 2.431444 0.000000 8 C 3.779430 3.015868 0.000000 9 H 3.912907 4.684537 2.618452 0.000000 10 H 3.406175 5.316377 4.538461 2.455987 0.000000 11 H 2.119950 4.548398 5.292161 4.302713 2.503415 12 H 1.086667 2.630555 4.670248 4.999546 4.307597 13 H 3.436781 1.083011 2.792108 4.945243 6.000069 14 H 4.226684 2.796283 1.079575 3.697762 5.531016 15 S 4.293333 2.896030 4.021228 5.919416 6.757459 16 O 4.636555 3.315348 3.156050 5.162054 6.447729 17 O 5.208780 3.334207 4.901166 7.075861 7.977453 18 H 4.627322 4.101071 1.087792 2.347344 4.650203 19 H 2.646747 1.086030 4.099540 5.612905 5.904046 11 12 13 14 15 11 H 0.000000 12 H 2.451127 0.000000 13 H 5.531394 3.710875 0.000000 14 H 5.993085 4.950417 2.226845 0.000000 15 S 6.125547 4.396447 2.899884 3.501787 0.000000 16 O 6.384085 5.057487 3.075757 2.635310 1.473490 17 O 7.174044 5.126336 3.069627 4.145115 1.473393 18 H 5.869461 5.593972 3.840961 1.839491 4.882308 19 H 4.676653 2.379140 1.842071 3.843852 3.149741 16 17 18 19 16 O 0.000000 17 O 2.528063 0.000000 18 H 3.804197 5.802703 0.000000 19 H 3.965043 3.316430 5.183872 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 -0.754265 -0.470544 0.636911 2 6 0 -1.261238 0.914886 0.406003 3 6 0 -2.578760 1.053476 -0.208756 4 6 0 -3.287957 -0.015317 -0.638250 5 6 0 -2.755292 -1.352233 -0.491269 6 6 0 -1.555434 -1.562550 0.103061 7 6 0 0.387242 -0.758051 1.324008 8 6 0 -0.556757 2.035081 0.689392 9 1 0 -2.966206 2.060753 -0.335394 10 1 0 -4.258669 0.120009 -1.106708 11 1 0 -3.337411 -2.194189 -0.855990 12 1 0 -1.171554 -2.571462 0.227872 13 1 0 0.966385 -0.002416 1.840266 14 1 0 0.447391 2.027414 1.085765 15 16 0 2.470790 -0.261862 -0.625252 16 8 0 2.096752 1.155428 -0.775446 17 8 0 3.559204 -0.598480 0.309055 18 1 0 -0.979053 3.013837 0.472614 19 1 0 0.693576 -1.788221 1.480123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8710487 0.5343988 0.4738466 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 647.6484645268 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.86D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015083 -0.005063 0.000609 Ang= -1.82 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) = -858.200170169 A.U. after 17 cycles NFock= 17 Conv=0.47D-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 0.001542241 0.000874890 -0.000319034 2 6 0.002506393 -0.001205968 0.001653956 3 6 -0.000095699 -0.001129235 0.000271045 4 6 0.000479447 0.000010356 0.000180386 5 6 -0.000133785 -0.000006421 -0.000045359 6 6 -0.000066578 0.000637066 -0.000159252 7 6 -0.000678080 -0.000058584 0.000837095 8 6 -0.001159565 0.002563039 0.000103720 9 1 -0.000266097 0.000162150 -0.000127741 10 1 0.000010603 -0.000136305 0.000094329 11 1 0.000021273 -0.000028438 0.000018621 12 1 -0.000075583 -0.000216317 0.000050941 13 1 -0.000470192 0.000156565 -0.000726883 14 1 -0.002010575 -0.001549207 -0.000980825 15 16 -0.000259019 -0.000574044 -0.003242220 16 8 -0.000887028 -0.000306276 0.001379492 17 8 0.001563721 0.001844239 0.001375685 18 1 -0.000121179 -0.001140305 -0.000282102 19 1 0.000099703 0.000102796 -0.000081854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242220 RMS 0.000992173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003109864 RMS 0.000751051 Search for a local minimum. Step number 46 out of a maximum of 102 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 45 46 DE= -5.21D-04 DEPred=-4.68D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 3.7656D+00 2.5523D+00 Trust test= 1.11D+00 RLast= 8.51D-01 DXMaxT set to 2.55D+00 ITU= 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00052 0.00144 0.00483 0.01035 Eigenvalues --- 0.01308 0.01531 0.01646 0.01729 0.01811 Eigenvalues --- 0.01923 0.02010 0.02051 0.02162 0.02182 Eigenvalues --- 0.02256 0.02441 0.02624 0.03521 0.05431 Eigenvalues --- 0.08608 0.14308 0.15821 0.15949 0.15990 Eigenvalues --- 0.15999 0.16066 0.17390 0.21606 0.22105 Eigenvalues --- 0.22880 0.24249 0.29851 0.32108 0.33872 Eigenvalues --- 0.34706 0.34782 0.34843 0.34914 0.34918 Eigenvalues --- 0.35609 0.35781 0.35989 0.36467 0.39781 Eigenvalues --- 0.49137 0.53259 0.54689 0.55295 0.64728 Eigenvalues --- 0.98869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 RFO step: Lambda=-1.39327087D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14000 -0.14000 Iteration 1 RMS(Cart)= 0.15181129 RMS(Int)= 0.15171475 Iteration 2 RMS(Cart)= 0.11480332 RMS(Int)= 0.10057323 Iteration 3 RMS(Cart)= 0.10108054 RMS(Int)= 0.06174701 Iteration 4 RMS(Cart)= 0.08963715 RMS(Int)= 0.03495147 Iteration 5 RMS(Cart)= 0.03966854 RMS(Int)= 0.02896575 Iteration 6 RMS(Cart)= 0.00311444 RMS(Int)= 0.02889649 Iteration 7 RMS(Cart)= 0.00011512 RMS(Int)= 0.02889645 Iteration 8 RMS(Cart)= 0.00000652 RMS(Int)= 0.02889645 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.02889645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82181 -0.00137 0.00004 -0.01383 0.00981 2.83162 R2 2.75106 -0.00029 -0.00026 -0.01193 -0.00961 2.74145 R3 2.57572 0.00072 0.00028 -0.00259 0.02958 2.60530 R4 2.75991 -0.00016 -0.00014 -0.01581 -0.01674 2.74317 R5 2.55738 0.00311 -0.00002 0.01892 0.01109 2.56847 R6 2.55619 0.00040 0.00011 0.00810 0.00558 2.56178 R7 2.05343 0.00015 -0.00008 -0.00031 -0.00039 2.05303 R8 2.73370 -0.00025 -0.00044 -0.01428 -0.01664 2.71706 R9 2.05281 -0.00003 0.00001 0.00057 0.00058 2.05339 R10 2.56134 -0.00022 0.00021 0.00566 0.00652 2.56786 R11 2.05344 0.00004 0.00000 0.00065 0.00065 2.05409 R12 2.05350 0.00023 -0.00006 0.00061 0.00056 2.05406 R13 2.04659 0.00098 -0.00039 -0.00344 0.01188 2.05847 R14 2.05230 -0.00012 0.00005 0.00314 0.00319 2.05549 R15 2.04010 0.00199 -0.00082 0.00302 -0.02804 2.01206 R16 2.05563 -0.00109 0.00027 -0.00328 -0.00301 2.05262 R17 5.81234 -0.00016 0.01761 0.95409 0.95507 6.76741 R18 4.98001 -0.00059 -0.02168 -0.39114 -0.40920 4.57082 R19 2.78449 -0.00172 0.00059 0.01008 0.01067 2.79517 R20 2.78431 -0.00276 0.00087 0.00772 0.00859 2.79290 A1 2.04026 0.00034 -0.00006 0.00728 -0.00830 2.03195 A2 2.16277 -0.00037 0.00064 -0.00714 0.03837 2.20114 A3 2.08005 0.00004 -0.00058 -0.00028 -0.03015 2.04990 A4 2.04813 -0.00029 0.00017 0.00528 0.01079 2.05892 A5 2.16382 -0.00109 0.00105 -0.01954 -0.02332 2.14050 A6 2.07054 0.00139 -0.00121 0.01349 0.01125 2.08179 A7 2.13134 0.00036 0.00002 -0.01201 -0.01189 2.11945 A8 2.04730 -0.00048 0.00022 0.00760 0.00775 2.05505 A9 2.10422 0.00012 -0.00022 0.00395 0.00352 2.10775 A10 2.10007 -0.00038 -0.00002 0.00403 0.00304 2.10310 A11 2.10249 0.00035 -0.00009 0.00462 0.00502 2.10751 A12 2.08057 0.00003 0.00011 -0.00868 -0.00811 2.07246 A13 2.11054 -0.00021 0.00004 0.00418 0.00691 2.11744 A14 2.07684 0.00012 0.00002 -0.00700 -0.00832 2.06852 A15 2.09575 0.00009 -0.00006 0.00270 0.00126 2.09701 A16 2.13126 0.00018 0.00012 -0.01364 -0.00639 2.12487 A17 2.04869 -0.00013 0.00008 0.01470 0.01094 2.05962 A18 2.10267 -0.00004 -0.00019 -0.00191 -0.00572 2.09696 A19 2.14239 0.00083 0.00006 0.01604 0.05806 2.20045 A20 2.10456 -0.00048 -0.00006 -0.00740 -0.03137 2.07319 A21 2.02915 -0.00036 -0.00033 -0.02606 -0.05440 1.97475 A22 2.15940 0.00046 0.00037 -0.01559 -0.07209 2.08731 A23 2.09550 -0.00010 -0.00032 0.01025 0.03581 2.13131 A24 2.02712 -0.00035 -0.00015 0.00184 0.02987 2.05698 A25 1.62461 -0.00047 -0.01553 -0.38301 -0.37031 1.25430 A26 1.90200 -0.00099 -0.02803 -0.29548 -0.31437 1.58764 A27 2.06225 -0.00050 0.00001 -0.00160 -0.00159 2.06066 A28 0.78685 -0.00073 0.00041 -0.07939 -0.06598 0.72088 A29 1.20737 -0.00215 -0.00904 -0.21339 -0.05965 1.14772 A30 1.98794 -0.00286 0.00673 -0.20808 -0.33398 1.65396 D1 0.10841 0.00003 -0.00279 0.05653 0.05392 0.16233 D2 -2.99249 -0.00011 -0.00292 0.07864 0.08133 -2.91117 D3 -3.01697 -0.00011 -0.00276 0.06683 0.05968 -2.95729 D4 0.16532 -0.00025 -0.00289 0.08893 0.08708 0.25240 D5 -0.08243 -0.00005 0.00190 -0.03756 -0.03705 -0.11947 D6 3.09524 -0.00007 0.00167 -0.01057 -0.01001 3.08524 D7 3.04375 0.00008 0.00189 -0.04741 -0.04164 3.00211 D8 -0.06176 0.00006 0.00166 -0.02042 -0.01459 -0.07636 D9 0.10700 0.00005 0.00116 0.12158 0.13410 0.24110 D10 3.11615 -0.00004 -0.00228 -0.04242 -0.03397 3.08217 D11 -3.01802 -0.00009 0.00118 0.13203 0.13971 -2.87832 D12 -0.00888 -0.00019 -0.00226 -0.03196 -0.02836 -0.03725 D13 -0.07420 -0.00003 0.00208 -0.04323 -0.03992 -0.11412 D14 3.09461 -0.00001 0.00141 -0.02382 -0.02096 3.07365 D15 3.02895 0.00005 0.00226 -0.06491 -0.06722 2.96174 D16 -0.08542 0.00007 0.00159 -0.04550 -0.04826 -0.13368 D17 0.02802 0.00003 -0.00006 0.05886 0.04595 0.07397 D18 3.11556 0.00040 -0.00254 -0.02164 -0.03494 3.08062 D19 -3.07239 -0.00008 -0.00023 0.08142 0.07373 -2.99866 D20 0.01515 0.00029 -0.00270 0.00092 -0.00717 0.00798 D21 0.00640 0.00001 -0.00030 0.00907 0.00672 0.01312 D22 -3.12391 0.00003 -0.00058 0.01252 0.01152 -3.11239 D23 3.11990 -0.00002 0.00039 -0.01092 -0.01275 3.10715 D24 -0.01041 0.00000 0.00011 -0.00747 -0.00795 -0.01836 D25 0.02577 0.00000 -0.00075 0.01214 0.01174 0.03752 D26 -3.12733 0.00000 -0.00069 0.00003 0.00109 -3.12624 D27 -3.12696 -0.00002 -0.00048 0.00881 0.00712 -3.11984 D28 0.00312 -0.00001 -0.00042 -0.00330 -0.00354 -0.00042 D29 0.01524 -0.00001 -0.00011 0.00328 0.00547 0.02071 D30 3.11966 0.00002 0.00013 -0.02421 -0.02180 3.09786 D31 -3.11471 -0.00001 -0.00017 0.01558 0.01636 -3.09835 D32 -0.01029 0.00001 0.00007 -0.01191 -0.01091 -0.02121 D33 -1.29410 -0.00021 0.01708 0.16261 0.19139 -1.10271 D34 1.97462 -0.00011 0.02038 0.31885 0.35030 2.32492 D35 1.21154 0.00025 0.00332 0.05539 0.04763 1.25917 D36 -1.87794 -0.00012 0.00571 0.13274 0.12477 -1.75318 D37 1.96384 0.00062 0.01030 0.21538 0.25173 2.21557 D38 -1.04598 0.00069 -0.05061 -0.65577 -0.74259 -1.78857 D39 -1.87830 -0.00019 -0.00636 -0.10715 -0.09659 -1.97488 D40 -1.74355 -0.00039 -0.06906 -1.02164 -0.99966 -2.74321 D41 -1.34307 -0.00047 0.01621 -0.02155 0.04726 -1.29581 D42 -1.44502 -0.00032 0.06055 0.66838 0.67633 -0.76870 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 2.326435 0.001800 NO RMS Displacement 0.384822 0.001200 NO Predicted change in Energy=-1.235655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870719 -0.755792 -0.696730 2 6 0 0.911891 0.723063 -0.934606 3 6 0 2.104641 1.444725 -0.529940 4 6 0 3.098383 0.836056 0.162693 5 6 0 3.002641 -0.557438 0.503704 6 6 0 1.942857 -1.310282 0.108020 7 6 0 -0.072386 -1.632222 -1.189827 8 6 0 -0.144813 1.414430 -1.437341 9 1 0 2.157711 2.504681 -0.762286 10 1 0 3.974196 1.393527 0.483453 11 1 0 3.811389 -1.009322 1.072251 12 1 0 1.909458 -2.371329 0.341574 13 1 0 -0.790706 -1.422871 -1.981507 14 1 0 -1.066650 0.911430 -1.613036 15 16 0 -2.411034 -0.383351 0.656081 16 8 0 -1.488335 0.767628 0.764350 17 8 0 -3.429346 -0.359909 -0.414805 18 1 0 -0.125410 2.494120 -1.554469 19 1 0 0.043748 -2.694704 -0.987898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498430 0.000000 3 C 2.528371 1.451621 0.000000 4 C 2.869683 2.448996 1.355634 0.000000 5 C 2.454685 2.842473 2.425589 1.437804 0.000000 6 C 1.450711 2.506881 2.832531 2.438236 1.358853 7 C 1.378666 2.565405 3.826552 4.239750 3.671375 8 C 2.507922 1.359173 2.425765 3.662369 4.190749 9 H 3.505900 2.180809 1.086419 2.127148 3.419534 10 H 3.955247 3.440659 2.127164 1.086605 2.179586 11 H 3.441092 3.928832 3.391512 2.177405 1.086977 12 H 2.183349 3.492712 3.919171 3.425326 2.124038 13 H 2.203628 2.932553 4.325874 4.982505 4.616788 14 H 2.715262 2.100089 3.393315 4.528399 4.816357 15 S 3.569133 3.846592 5.013963 5.664280 5.418616 16 O 3.165549 2.941007 3.878546 4.626517 4.689627 17 O 4.327442 4.504370 5.821938 6.661462 6.500240 18 H 3.505698 2.144031 2.669086 4.011318 4.830403 19 H 2.127919 3.526704 4.646707 4.808422 3.943073 6 7 8 9 10 6 C 0.000000 7 C 2.418523 0.000000 8 C 3.764380 3.057547 0.000000 9 H 3.918869 4.719119 2.635519 0.000000 10 H 3.402627 5.322579 4.544901 2.467012 0.000000 11 H 2.124084 4.537478 5.274861 4.295159 2.479289 12 H 1.086961 2.611355 4.660100 5.005558 4.296210 13 H 3.442552 1.089297 2.960333 5.060171 6.059078 14 H 4.117666 2.763664 1.064735 3.695772 5.480677 15 S 4.485080 3.230532 3.570741 5.588016 6.630103 16 O 4.064672 3.403381 2.659107 4.317594 5.505443 17 O 5.480613 3.672686 3.870661 6.288229 7.661190 18 H 4.638435 4.142762 1.086199 2.416673 4.708631 19 H 2.593121 1.087719 4.137939 5.617237 5.858919 11 12 13 14 15 11 H 0.000000 12 H 2.450775 0.000000 13 H 5.538569 3.686077 0.000000 14 H 5.890274 4.842957 2.379261 0.000000 15 S 6.267662 4.766301 3.265416 2.938149 0.000000 16 O 5.598163 4.645082 3.581160 2.418773 1.479138 17 O 7.420331 5.755062 3.247593 2.938433 1.477940 18 H 5.888307 5.604308 3.995973 1.842355 4.288409 19 H 4.613008 2.313642 1.816902 3.824656 3.751130 16 17 18 19 16 O 0.000000 17 O 2.535601 0.000000 18 H 3.196132 4.512240 0.000000 19 H 4.171978 4.223989 5.222406 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 -0.802290 -0.708415 0.609616 2 6 0 -0.975416 0.779901 0.594380 3 6 0 -2.205787 1.316516 0.041716 4 6 0 -3.116055 0.516400 -0.565713 5 6 0 -2.891341 -0.900263 -0.664957 6 6 0 -1.790415 -1.480750 -0.119542 7 6 0 0.188605 -1.404541 1.268597 8 6 0 -0.001365 1.635476 1.002509 9 1 0 -2.355915 2.391379 0.091099 10 1 0 -4.020784 0.933607 -0.999433 11 1 0 -3.635545 -1.509525 -1.171396 12 1 0 -1.659733 -2.558624 -0.170470 13 1 0 0.853496 -1.004690 2.033192 14 1 0 0.950745 1.251903 1.285387 15 16 0 2.491060 -0.275618 -0.696236 16 8 0 1.481733 0.755525 -1.021585 17 8 0 3.458362 0.014231 0.382939 18 1 0 -0.114791 2.713684 0.935961 19 1 0 0.169194 -2.491830 1.244981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8934010 0.5667076 0.5210772 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.5545883004 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= 5.04D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995525 -0.087255 -0.011876 0.034287 Ang= -10.85 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) = -858.192081757 A.U. after 17 cycles NFock= 17 Conv=0.10D-07 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008501703 -0.004524709 -0.005296175 2 6 -0.001266705 -0.003222908 -0.003759354 3 6 0.002813708 -0.002375783 0.001594189 4 6 0.000978609 0.004210573 -0.000643601 5 6 -0.000391873 -0.004877705 0.000830046 6 6 0.004673182 0.002664966 0.002190239 7 6 0.008252627 0.004921951 -0.004444256 8 6 0.009001171 -0.002827374 0.006553952 9 1 -0.000427563 0.000188579 -0.000256463 10 1 -0.000353421 0.000603017 -0.000219561 11 1 -0.000342169 -0.000644059 -0.000023437 12 1 -0.000826564 0.000210006 0.000091463 13 1 0.000274777 0.006914064 0.005163364 14 1 -0.011674923 -0.001828528 -0.008825895 15 16 0.007013914 0.000074592 -0.007320594 16 8 -0.013034023 -0.001084419 0.006347969 17 8 0.003511496 0.001649646 0.005432531 18 1 0.001203343 -0.001011328 -0.001230249 19 1 -0.000903883 0.000959420 0.003815832 ------------------------------------------------------------------- Cartesian Forces: Max 0.013034023 RMS 0.004506766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011041217 RMS 0.003167312 Search for a local minimum. Step number 47 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 47 46 DE= 8.09D-03 DEPred=-1.24D-04 R=-6.55D+01 Trust test=-6.55D+01 RLast= 1.95D+00 DXMaxT set to 1.28D+00 ITU= -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83836. Iteration 1 RMS(Cart)= 0.16376705 RMS(Int)= 0.11243858 Iteration 2 RMS(Cart)= 0.10373710 RMS(Int)= 0.06750705 Iteration 3 RMS(Cart)= 0.09903785 RMS(Int)= 0.02765523 Iteration 4 RMS(Cart)= 0.05838810 RMS(Int)= 0.00391432 Iteration 5 RMS(Cart)= 0.00191653 RMS(Int)= 0.00360400 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00360400 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00360400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83162 -0.00575 -0.00823 0.00000 -0.01096 2.82066 R2 2.74145 0.00332 0.00806 0.00000 0.00777 2.74922 R3 2.60530 -0.01104 -0.02480 0.00000 -0.02831 2.57699 R4 2.74317 0.00237 0.01403 0.00000 0.01411 2.75727 R5 2.56847 -0.00008 -0.00929 0.00000 -0.00857 2.55990 R6 2.56178 -0.00026 -0.00468 0.00000 -0.00439 2.55739 R7 2.05303 0.00022 0.00033 0.00000 0.00033 2.05336 R8 2.71706 0.00351 0.01395 0.00000 0.01418 2.73124 R9 2.05339 -0.00004 -0.00048 0.00000 -0.00048 2.05290 R10 2.56786 -0.00168 -0.00546 0.00000 -0.00552 2.56234 R11 2.05409 0.00000 -0.00054 0.00000 -0.00054 2.05354 R12 2.05406 -0.00016 -0.00047 0.00000 -0.00047 2.05359 R13 2.05847 -0.00061 -0.00996 0.00000 -0.01131 2.04716 R14 2.05549 -0.00033 -0.00267 0.00000 -0.00267 2.05282 R15 2.01206 0.01037 0.02351 0.00000 0.02682 2.03888 R16 2.05262 -0.00085 0.00252 0.00000 0.00252 2.05514 R17 6.76741 -0.00357 -0.80070 0.00000 -0.79981 5.96760 R18 4.57082 0.00665 0.34305 0.00000 0.34407 4.91489 R19 2.79517 -0.00777 -0.00895 0.00000 -0.00895 2.78622 R20 2.79290 -0.00633 -0.00720 0.00000 -0.00720 2.78570 A1 2.03195 0.00016 0.00696 0.00000 0.00867 2.04062 A2 2.20114 -0.00306 -0.03217 0.00000 -0.03718 2.16396 A3 2.04990 0.00289 0.02528 0.00000 0.02858 2.07848 A4 2.05892 -0.00068 -0.00905 0.00000 -0.00955 2.04937 A5 2.14050 -0.00123 0.01955 0.00000 0.01977 2.16027 A6 2.08179 0.00192 -0.00943 0.00000 -0.00908 2.07271 A7 2.11945 0.00190 0.00997 0.00000 0.00991 2.12936 A8 2.05505 -0.00144 -0.00650 0.00000 -0.00647 2.04859 A9 2.10775 -0.00046 -0.00295 0.00000 -0.00291 2.10484 A10 2.10310 -0.00144 -0.00255 0.00000 -0.00245 2.10066 A11 2.10751 -0.00002 -0.00420 0.00000 -0.00425 2.10326 A12 2.07246 0.00146 0.00680 0.00000 0.00675 2.07921 A13 2.11744 -0.00166 -0.00579 0.00000 -0.00608 2.11137 A14 2.06852 0.00158 0.00697 0.00000 0.00712 2.07564 A15 2.09701 0.00008 -0.00105 0.00000 -0.00091 2.09611 A16 2.12487 0.00167 0.00535 0.00000 0.00456 2.12943 A17 2.05962 -0.00149 -0.00917 0.00000 -0.00874 2.05088 A18 2.09696 -0.00019 0.00479 0.00000 0.00520 2.10216 A19 2.20045 -0.00039 -0.04867 0.00000 -0.05275 2.14770 A20 2.07319 -0.00192 0.02630 0.00000 0.02887 2.10206 A21 1.97475 0.00262 0.04560 0.00000 0.04848 2.02323 A22 2.08731 0.00227 0.06044 0.00000 0.06654 2.15385 A23 2.13131 -0.00147 -0.03002 0.00000 -0.03278 2.09852 A24 2.05698 -0.00049 -0.02504 0.00000 -0.02797 2.02901 A25 1.25430 0.00601 0.31046 0.00000 0.30710 1.56140 A26 1.58764 0.00263 0.26355 0.00000 0.26475 1.85238 A27 2.06066 -0.00283 0.00133 0.00000 0.00133 2.06199 A28 0.72088 -0.00575 0.05531 0.00000 0.05421 0.77509 A29 1.14772 -0.00463 0.05001 0.00000 0.03057 1.17829 A30 1.65396 -0.00700 0.27999 0.00000 0.29936 1.95333 D1 0.16233 0.00033 -0.04520 0.00000 -0.04523 0.11710 D2 -2.91117 0.00002 -0.06818 0.00000 -0.06893 -2.98010 D3 -2.95729 0.00085 -0.05003 0.00000 -0.04952 -3.00682 D4 0.25240 0.00054 -0.07301 0.00000 -0.07322 0.17917 D5 -0.11947 -0.00033 0.03106 0.00000 0.03123 -0.08824 D6 3.08524 -0.00033 0.00839 0.00000 0.00851 3.09375 D7 3.00211 -0.00088 0.03491 0.00000 0.03446 3.03658 D8 -0.07636 -0.00088 0.01224 0.00000 0.01174 -0.06462 D9 0.24110 -0.00155 -0.11242 0.00000 -0.11396 0.12714 D10 3.08217 0.00018 0.02848 0.00000 0.02723 3.10940 D11 -2.87832 -0.00099 -0.11712 0.00000 -0.11810 -2.99642 D12 -0.03725 0.00073 0.02378 0.00000 0.02309 -0.01415 D13 -0.11412 -0.00044 0.03347 0.00000 0.03331 -0.08081 D14 3.07365 -0.00022 0.01758 0.00000 0.01738 3.09103 D15 2.96174 -0.00026 0.05635 0.00000 0.05696 3.01869 D16 -0.13368 -0.00005 0.04046 0.00000 0.04103 -0.09265 D17 0.07397 -0.00014 -0.03853 0.00000 -0.03714 0.03683 D18 3.08062 0.00263 0.02929 0.00000 0.03084 3.11146 D19 -2.99866 -0.00035 -0.06181 0.00000 -0.06114 -3.05981 D20 0.00798 0.00243 0.00601 0.00000 0.00684 0.01483 D21 0.01312 0.00008 -0.00563 0.00000 -0.00538 0.00774 D22 -3.11239 0.00017 -0.00966 0.00000 -0.00961 -3.12200 D23 3.10715 -0.00016 0.01069 0.00000 0.01098 3.11813 D24 -0.01836 -0.00008 0.00666 0.00000 0.00674 -0.01161 D25 0.03752 0.00007 -0.00985 0.00000 -0.00989 0.02762 D26 -3.12624 -0.00001 -0.00091 0.00000 -0.00113 -3.12737 D27 -3.11984 -0.00002 -0.00597 0.00000 -0.00582 -3.12566 D28 -0.00042 -0.00011 0.00296 0.00000 0.00295 0.00253 D29 0.02071 -0.00009 -0.00459 0.00000 -0.00487 0.01584 D30 3.09786 -0.00014 0.01828 0.00000 0.01801 3.11587 D31 -3.09835 -0.00002 -0.01372 0.00000 -0.01384 -3.11219 D32 -0.02121 -0.00007 0.00915 0.00000 0.00904 -0.01216 D33 -1.10271 -0.00478 -0.16045 0.00000 -0.16199 -1.26470 D34 2.32492 -0.00577 -0.29368 0.00000 -0.29534 2.02958 D35 1.25917 0.00475 -0.03993 0.00000 -0.03754 1.22163 D36 -1.75318 0.00218 -0.10460 0.00000 -0.10229 -1.85546 D37 2.21557 0.00069 -0.21104 0.00000 -0.21888 1.99668 D38 -1.78857 0.00316 0.62256 0.00000 0.63148 -1.15709 D39 -1.97488 0.00488 0.08097 0.00000 0.07634 -1.89854 D40 -2.74321 0.00951 0.83808 0.00000 0.83254 -1.91067 D41 -1.29581 0.00039 -0.03962 0.00000 -0.04435 -1.34016 D42 -0.76870 -0.00499 -0.56701 0.00000 -0.56228 -1.33097 Item Value Threshold Converged? Maximum Force 0.011041 0.000450 NO RMS Force 0.003167 0.000300 NO Maximum Displacement 1.971767 0.001800 NO RMS Displacement 0.332585 0.001200 NO Predicted change in Energy=-4.074193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846234 -0.647424 -0.667944 2 6 0 1.004782 0.807115 -0.963095 3 6 0 2.253893 1.442804 -0.557440 4 6 0 3.201796 0.778791 0.144004 5 6 0 3.004500 -0.605559 0.509472 6 6 0 1.886816 -1.274310 0.132501 7 6 0 -0.192512 -1.407760 -1.117977 8 6 0 0.041745 1.568755 -1.535379 9 1 0 2.388551 2.489686 -0.815492 10 1 0 4.115309 1.281287 0.449203 11 1 0 3.774945 -1.112333 1.084352 12 1 0 1.758159 -2.321813 0.391602 13 1 0 -0.929751 -1.043032 -1.822973 14 1 0 -0.935508 1.193418 -1.796498 15 16 0 -2.339528 -0.677512 0.719325 16 8 0 -2.168809 0.762448 0.452422 17 8 0 -3.385138 -1.403323 -0.024282 18 1 0 0.208715 2.630838 -1.699181 19 1 0 -0.235245 -2.469637 -0.892936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492628 0.000000 3 C 2.522453 1.459087 0.000000 4 C 2.870892 2.460354 1.353313 0.000000 5 C 2.458896 2.857092 2.428477 1.445309 0.000000 6 C 1.454823 2.512100 2.827273 2.438141 1.355932 7 C 1.363684 2.522533 3.798002 4.230240 3.676004 8 C 2.512190 1.354638 2.421947 3.664736 4.205588 9 H 3.498853 2.183494 1.086594 2.123478 3.422786 10 H 3.956614 3.448885 2.122331 1.086349 2.190369 11 H 3.444419 3.943364 3.396734 2.188402 1.086689 12 H 2.181243 3.491844 3.913920 3.429160 2.124332 13 H 2.155161 2.811557 4.232794 4.925212 4.594563 14 H 2.799453 2.146745 3.430705 4.588545 4.906880 15 S 3.474839 4.027290 5.217795 5.758306 5.348631 16 O 3.511901 3.475250 4.587265 5.379478 5.351431 17 O 4.346285 5.003879 6.339035 6.941011 6.461330 18 H 3.495266 2.121677 2.626358 3.973153 4.813401 19 H 2.130887 3.504240 4.649254 4.841568 3.992178 6 7 8 9 10 6 C 0.000000 7 C 2.430043 0.000000 8 C 3.777450 3.014754 0.000000 9 H 3.913834 4.684386 2.621803 0.000000 10 H 3.405519 5.314542 4.540389 2.457921 0.000000 11 H 2.120681 4.547334 5.290369 4.301864 2.499736 12 H 1.086714 2.630483 4.668603 5.000499 4.306019 13 H 3.436629 1.083313 2.801419 4.950378 6.001489 14 H 4.216186 2.789006 1.078927 3.700278 5.528259 15 S 4.308424 2.918667 3.974904 5.894196 6.750910 16 O 4.549596 3.328919 3.080265 5.035920 6.305501 17 O 5.275862 3.374766 4.781233 7.008354 7.980478 18 H 4.628312 4.099885 1.087534 2.356378 4.658146 19 H 2.642626 1.086303 4.098545 5.611167 5.898991 11 12 13 14 15 11 H 0.000000 12 H 2.451564 0.000000 13 H 5.530958 3.710052 0.000000 14 H 5.983656 4.939683 2.236614 0.000000 15 S 6.140773 4.427433 2.929907 3.435261 0.000000 16 O 6.264371 4.993740 3.157918 2.600848 1.474403 17 O 7.251243 5.241191 3.064967 3.985536 1.474128 18 H 5.871744 5.594721 3.848214 1.839808 4.825753 19 H 4.672640 2.376037 1.839160 3.837286 3.199860 16 17 18 19 16 O 0.000000 17 O 2.529282 0.000000 18 H 3.711186 5.656459 0.000000 19 H 3.999379 3.437064 5.182855 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 -0.757227 -0.498412 0.636782 2 6 0 -1.229027 0.902539 0.430194 3 6 0 -2.542339 1.086420 -0.178357 4 6 0 -3.275695 0.042834 -0.630652 5 6 0 -2.774348 -1.307640 -0.513236 6 6 0 -1.580281 -1.559777 0.077681 7 6 0 0.372142 -0.828590 1.326089 8 6 0 -0.489798 1.997822 0.728427 9 1 0 -2.905754 2.104949 -0.284260 10 1 0 -4.243013 0.209215 -1.096236 11 1 0 -3.376639 -2.127041 -0.896276 12 1 0 -1.222511 -2.580519 0.182730 13 1 0 0.959777 -0.105439 1.878632 14 1 0 0.517821 1.948289 1.110962 15 16 0 2.473531 -0.280323 -0.623830 16 8 0 1.995131 1.095457 -0.852363 17 8 0 3.578259 -0.482730 0.330980 18 1 0 -0.879976 2.993010 0.528198 19 1 0 0.646107 -1.870288 1.467016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8833484 0.5366200 0.4793677 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 648.6537931003 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= 4.87D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006197 -0.001818 0.002727 Ang= -0.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996260 0.079884 0.010225 -0.031318 Ang= 9.91 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.200288084 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778779 0.000767368 -0.000453444 2 6 0.001435706 -0.000920224 0.000887380 3 6 0.000384663 -0.001261859 0.000519059 4 6 0.000510572 0.000668525 -0.000017125 5 6 -0.000208016 -0.000659197 0.000059663 6 6 0.000604772 0.000867964 0.000158913 7 6 -0.000466792 -0.000672331 -0.000053273 8 6 -0.000589418 0.001738700 0.001345570 9 1 -0.000263309 0.000164001 -0.000130582 10 1 -0.000057586 -0.000016147 0.000040005 11 1 -0.000046872 -0.000107879 0.000010979 12 1 -0.000207445 -0.000135366 0.000050234 13 1 -0.000544483 0.000864016 -0.000120425 14 1 -0.002197826 -0.001379488 -0.001586966 15 16 0.000025039 -0.000037076 -0.004121213 16 8 -0.001391960 -0.000888010 0.001575504 17 8 0.002182645 0.001830959 0.001835964 18 1 0.000079142 -0.001076608 -0.000425544 19 1 -0.000027613 0.000252653 0.000425299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121213 RMS 0.001035112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889496 RMS 0.000857623 Search for a local minimum. Step number 48 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 46 48 ITU= 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00116 0.00199 0.00506 0.00965 Eigenvalues --- 0.01207 0.01529 0.01636 0.01746 0.01804 Eigenvalues --- 0.01908 0.01983 0.02052 0.02155 0.02167 Eigenvalues --- 0.02258 0.02342 0.02624 0.03520 0.05372 Eigenvalues --- 0.08439 0.14383 0.15809 0.15900 0.15964 Eigenvalues --- 0.15998 0.16043 0.17358 0.21616 0.22084 Eigenvalues --- 0.22901 0.23897 0.29243 0.31952 0.33659 Eigenvalues --- 0.34559 0.34747 0.34789 0.34910 0.34914 Eigenvalues --- 0.35499 0.35773 0.35991 0.36621 0.39825 Eigenvalues --- 0.48889 0.53074 0.54007 0.54897 0.65438 Eigenvalues --- 0.98595 RFO step: Lambda=-5.43647457D-04 EMin= 5.97801044D-04 Quartic linear search produced a step of -0.04176. Iteration 1 RMS(Cart)= 0.02478965 RMS(Int)= 0.00064915 Iteration 2 RMS(Cart)= 0.00086001 RMS(Int)= 0.00008601 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00008601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82066 -0.00143 0.00005 -0.00454 -0.00456 2.81610 R2 2.74922 0.00017 0.00008 -0.00251 -0.00244 2.74678 R3 2.57699 0.00051 -0.00005 0.00171 0.00168 2.57867 R4 2.75727 0.00024 0.00011 -0.00478 -0.00469 2.75259 R5 2.55990 0.00209 -0.00011 0.00663 0.00646 2.56636 R6 2.55739 0.00012 -0.00005 0.00207 0.00203 2.55942 R7 2.05336 0.00016 0.00000 0.00064 0.00064 2.05400 R8 2.73124 0.00030 0.00010 -0.00259 -0.00245 2.72878 R9 2.05290 -0.00004 0.00000 0.00000 0.00000 2.05290 R10 2.56234 -0.00038 -0.00004 0.00075 0.00073 2.56307 R11 2.05354 0.00002 0.00000 0.00020 0.00020 2.05374 R12 2.05359 0.00017 0.00000 0.00073 0.00072 2.05431 R13 2.04716 0.00088 -0.00002 0.00285 0.00289 2.05006 R14 2.05282 -0.00016 -0.00002 -0.00023 -0.00025 2.05257 R15 2.03888 0.00207 0.00005 0.00450 0.00452 2.04340 R16 2.05514 -0.00098 0.00002 -0.00368 -0.00366 2.05149 R17 5.96760 -0.00070 -0.00648 0.13189 0.12540 6.09300 R18 4.91489 -0.00044 0.00272 0.04587 0.04863 4.96352 R19 2.78622 -0.00242 -0.00007 0.00200 0.00193 2.78814 R20 2.78570 -0.00338 -0.00006 -0.00233 -0.00238 2.78331 A1 2.04062 0.00013 -0.00002 0.00193 0.00192 2.04254 A2 2.16396 -0.00038 -0.00005 -0.00249 -0.00268 2.16128 A3 2.07848 0.00025 0.00007 0.00065 0.00084 2.07932 A4 2.04937 -0.00030 -0.00005 0.00081 0.00081 2.05019 A5 2.16027 -0.00090 0.00015 -0.01116 -0.01127 2.14900 A6 2.07271 0.00121 -0.00009 0.01044 0.01055 2.08326 A7 2.12936 0.00057 0.00008 -0.00060 -0.00057 2.12879 A8 2.04859 -0.00059 -0.00005 -0.00004 -0.00007 2.04852 A9 2.10484 0.00002 -0.00003 0.00062 0.00062 2.10546 A10 2.10066 -0.00050 -0.00002 -0.00022 -0.00024 2.10041 A11 2.10326 0.00026 -0.00003 0.00109 0.00106 2.10432 A12 2.07921 0.00024 0.00006 -0.00088 -0.00082 2.07839 A13 2.11137 -0.00033 -0.00003 0.00004 0.00002 2.11138 A14 2.07564 0.00029 0.00005 -0.00010 -0.00005 2.07559 A15 2.09611 0.00005 -0.00001 0.00006 0.00004 2.09614 A16 2.12943 0.00043 0.00008 -0.00166 -0.00161 2.12782 A17 2.05088 -0.00038 -0.00009 0.00244 0.00236 2.05324 A18 2.10216 -0.00005 0.00002 -0.00077 -0.00074 2.10142 A19 2.14770 0.00062 -0.00022 0.00611 0.00578 2.15348 A20 2.10206 -0.00053 0.00010 -0.00226 -0.00214 2.09992 A21 2.02323 -0.00004 0.00025 -0.00601 -0.00577 2.01746 A22 2.15385 0.00049 0.00023 -0.00515 -0.00523 2.14862 A23 2.09852 -0.00023 -0.00013 0.00334 0.00336 2.10188 A24 2.02901 -0.00023 -0.00008 0.00204 0.00211 2.03112 A25 1.56140 -0.00051 0.00264 -0.02130 -0.01837 1.54303 A26 1.85238 -0.00140 0.00207 -0.03030 -0.02843 1.82396 A27 2.06199 -0.00037 0.00001 -0.00137 -0.00136 2.06063 A28 0.77509 -0.00077 0.00049 -0.02830 -0.02794 0.74715 A29 1.17829 -0.00312 0.00121 -0.05777 -0.05663 1.12165 A30 1.95333 -0.00389 0.00145 -0.08621 -0.08469 1.86864 D1 0.11710 0.00006 -0.00036 -0.00296 -0.00330 0.11380 D2 -2.98010 -0.00002 -0.00052 -0.00577 -0.00620 -2.98630 D3 -3.00682 -0.00012 -0.00042 -0.00912 -0.00953 -3.01635 D4 0.17917 -0.00020 -0.00058 -0.01193 -0.01243 0.16674 D5 -0.08824 -0.00011 0.00024 0.00226 0.00248 -0.08576 D6 3.09375 -0.00014 0.00006 0.00206 0.00211 3.09586 D7 3.03658 0.00006 0.00030 0.00807 0.00837 3.04494 D8 -0.06462 0.00002 0.00012 0.00787 0.00800 -0.05662 D9 0.12714 -0.00010 -0.00084 0.01659 0.01589 0.14303 D10 3.10940 0.00029 0.00028 -0.00074 -0.00039 3.10901 D11 -2.99642 -0.00028 -0.00090 0.01029 0.00953 -2.98689 D12 -0.01415 0.00011 0.00022 -0.00704 -0.00676 -0.02091 D13 -0.08081 -0.00005 0.00028 0.00191 0.00218 -0.07862 D14 3.09103 -0.00001 0.00015 0.00259 0.00274 3.09377 D15 3.01869 -0.00002 0.00043 0.00402 0.00441 3.02310 D16 -0.09265 0.00002 0.00030 0.00470 0.00497 -0.08769 D17 0.03683 -0.00017 -0.00037 0.00358 0.00322 0.04006 D18 3.11146 0.00043 0.00017 0.00785 0.00796 3.11943 D19 -3.05981 -0.00022 -0.00053 0.00097 0.00051 -3.05929 D20 0.01483 0.00038 0.00001 0.00525 0.00525 0.02008 D21 0.00774 -0.00001 -0.00006 0.00030 0.00024 0.00798 D22 -3.12200 0.00004 -0.00008 0.00085 0.00077 -3.12123 D23 3.11813 -0.00005 0.00007 -0.00040 -0.00035 3.11778 D24 -0.01161 0.00000 0.00005 0.00014 0.00018 -0.01143 D25 0.02762 0.00000 -0.00008 -0.00134 -0.00140 0.02622 D26 -3.12737 0.00003 0.00000 -0.00114 -0.00112 -3.12850 D27 -3.12566 -0.00005 -0.00005 -0.00186 -0.00192 -3.12758 D28 0.00253 -0.00002 0.00002 -0.00166 -0.00164 0.00089 D29 0.01584 0.00003 -0.00003 -0.00012 -0.00014 0.01570 D30 3.11587 0.00005 0.00016 0.00016 0.00031 3.11618 D31 -3.11219 0.00000 -0.00011 -0.00032 -0.00042 -3.11261 D32 -0.01216 0.00002 0.00008 -0.00005 0.00003 -0.01213 D33 -1.26470 -0.00005 -0.00123 0.00411 0.00297 -1.26173 D34 2.02958 -0.00038 -0.00230 0.02046 0.01830 2.04788 D35 1.22163 0.00024 -0.00042 0.02962 0.02906 1.25069 D36 -1.85546 -0.00033 -0.00094 0.02545 0.02444 -1.83102 D37 1.99668 0.00085 -0.00137 0.01255 0.01119 2.00788 D38 -1.15709 0.00123 0.00464 -0.00337 0.00107 -1.15602 D39 -1.89854 -0.00008 0.00085 -0.02726 -0.02635 -1.92489 D40 -1.91067 0.00033 0.00698 -0.04239 -0.03524 -1.94591 D41 -1.34016 -0.00018 -0.00012 -0.03239 -0.03246 -1.37262 D42 -1.33097 -0.00049 -0.00476 -0.02097 -0.02579 -1.35676 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.093751 0.001800 NO RMS Displacement 0.025229 0.001200 NO Predicted change in Energy=-2.816781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848708 -0.651563 -0.672384 2 6 0 1.001764 0.802391 -0.961064 3 6 0 2.243394 1.442293 -0.548047 4 6 0 3.192850 0.779155 0.154196 5 6 0 3.001644 -0.607028 0.510707 6 6 0 1.888096 -1.279365 0.126546 7 6 0 -0.191994 -1.410241 -1.123386 8 6 0 0.027755 1.550580 -1.540586 9 1 0 2.372558 2.491734 -0.799863 10 1 0 4.102424 1.284186 0.466875 11 1 0 3.772975 -1.113216 1.085112 12 1 0 1.764518 -2.329280 0.379892 13 1 0 -0.927849 -1.051404 -1.835172 14 1 0 -0.943859 1.154857 -1.802547 15 16 0 -2.291198 -0.654508 0.699686 16 8 0 -2.153278 0.801096 0.502033 17 8 0 -3.356946 -1.355852 -0.036271 18 1 0 0.178543 2.611849 -1.712333 19 1 0 -0.231152 -2.473246 -0.903714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490216 0.000000 3 C 2.518896 1.456606 0.000000 4 C 2.867958 2.458699 1.354386 0.000000 5 C 2.456994 2.855187 2.428090 1.444010 0.000000 6 C 1.453531 2.510416 2.826434 2.437345 1.356320 7 C 1.364572 2.519355 3.794612 4.228810 3.676239 8 C 2.505428 1.358059 2.430208 3.672220 4.207979 9 H 3.495524 2.181500 1.086933 2.125096 3.422816 10 H 3.953694 3.447496 2.123925 1.086347 2.188682 11 H 3.442855 3.941573 3.396682 2.187285 1.086792 12 H 2.181909 3.491034 3.913458 3.428329 2.124558 13 H 2.160580 2.814965 4.234618 4.928355 4.597992 14 H 2.784550 2.148901 3.437292 4.591553 4.901263 15 S 3.426602 3.965381 5.149363 5.694535 5.296428 16 O 3.535731 3.477778 4.565580 5.357476 5.343792 17 O 4.311402 4.950920 6.281348 6.891615 6.425853 18 H 3.490053 2.125143 2.643299 3.991082 4.824207 19 H 2.130292 3.500453 4.645570 4.839532 3.991782 6 7 8 9 10 6 C 0.000000 7 C 2.430274 0.000000 8 C 3.774756 2.998134 0.000000 9 H 3.913326 4.680492 2.632972 0.000000 10 H 3.404535 5.313275 4.550142 2.460739 0.000000 11 H 2.121137 4.548259 5.293086 4.302321 2.497656 12 H 1.087096 2.632948 4.664535 5.000371 4.304707 13 H 3.439455 1.084844 2.787522 4.951604 6.004835 14 H 4.203190 2.757950 1.081321 3.713656 5.534616 15 S 4.264439 2.881212 3.906248 5.822209 6.685143 16 O 4.560922 3.373223 3.080734 5.003637 6.274425 17 O 5.248126 3.346894 4.708133 6.943646 7.928755 18 H 4.630938 4.081833 1.085600 2.379229 4.680649 19 H 2.641591 1.086172 4.082134 5.607239 5.897176 11 12 13 14 15 11 H 0.000000 12 H 2.451540 0.000000 13 H 5.534403 3.713262 0.000000 14 H 5.977563 4.923165 2.206560 0.000000 15 S 6.093699 4.399542 2.905470 3.369020 0.000000 16 O 6.255001 5.016303 3.224277 2.626581 1.475423 17 O 7.221644 5.229737 3.037968 3.904661 1.472866 18 H 5.884024 5.595308 3.828657 1.841399 4.752530 19 H 4.673130 2.377197 1.837019 3.805126 3.181587 16 17 18 19 16 O 0.000000 17 O 2.528046 0.000000 18 H 3.690478 5.572389 0.000000 19 H 4.048705 3.430979 5.165260 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 -0.751991 -0.509413 0.638676 2 6 0 -1.205551 0.896899 0.445502 3 6 0 -2.510443 1.103729 -0.167834 4 6 0 -3.254837 0.073089 -0.634760 5 6 0 -2.771652 -1.283406 -0.526966 6 6 0 -1.583448 -1.555969 0.067579 7 6 0 0.376325 -0.856562 1.323108 8 6 0 -0.443790 1.973552 0.769326 9 1 0 -2.859558 2.128343 -0.266359 10 1 0 -4.216953 0.255112 -1.105239 11 1 0 -3.382367 -2.091713 -0.920393 12 1 0 -1.239581 -2.582660 0.164728 13 1 0 0.969857 -0.149799 1.893276 14 1 0 0.561925 1.890161 1.157705 15 16 0 2.428560 -0.282399 -0.615978 16 8 0 1.996741 1.100407 -0.895712 17 8 0 3.547572 -0.482886 0.320480 18 1 0 -0.809952 2.979831 0.590851 19 1 0 0.637479 -1.902570 1.455150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8758134 0.5445697 0.4870941 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 650.4773962570 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= 4.84D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005826 -0.001239 0.002979 Ang= -0.76 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) = -858.200626927 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187114 0.000293038 -0.000343734 2 6 -0.001960644 -0.000043080 -0.001198229 3 6 0.001180611 -0.000105708 0.000653532 4 6 0.000073108 0.001432114 -0.000433836 5 6 -0.000220821 -0.001137712 0.000196521 6 6 0.000827853 0.000390991 0.000444152 7 6 -0.001074767 -0.001245967 -0.000989763 8 6 0.000772200 -0.000738170 0.002692505 9 1 -0.000146741 -0.000034583 -0.000041035 10 1 -0.000138133 0.000119296 -0.000082996 11 1 -0.000112276 -0.000097998 -0.000039154 12 1 -0.000304849 0.000157662 -0.000059988 13 1 0.000465200 0.000895710 0.000619604 14 1 -0.000524065 -0.000299142 -0.001299621 15 16 0.000243784 0.000838969 -0.001419105 16 8 -0.000249411 -0.001679502 0.000492817 17 8 0.000910872 0.000877425 0.000420026 18 1 0.000253997 0.000173085 -0.000403487 19 1 -0.000183031 0.000203572 0.000791790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692505 RMS 0.000799081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936543 RMS 0.000519442 Search for a local minimum. Step number 49 out of a maximum of 102 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 46 48 49 DE= -3.39D-04 DEPred=-2.82D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1462D+00 5.8090D-01 Trust test= 1.20D+00 RLast= 1.94D-01 DXMaxT set to 1.28D+00 ITU= 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00102 0.00168 0.00598 0.01114 Eigenvalues --- 0.01172 0.01535 0.01620 0.01802 0.01819 Eigenvalues --- 0.01933 0.02032 0.02053 0.02154 0.02181 Eigenvalues --- 0.02335 0.02410 0.02623 0.03630 0.05038 Eigenvalues --- 0.06273 0.15148 0.15834 0.15909 0.15961 Eigenvalues --- 0.15998 0.16070 0.17907 0.21539 0.22087 Eigenvalues --- 0.22794 0.24488 0.29651 0.32491 0.33624 Eigenvalues --- 0.34674 0.34771 0.34833 0.34913 0.34935 Eigenvalues --- 0.35753 0.35848 0.36134 0.36287 0.39972 Eigenvalues --- 0.50789 0.53040 0.54088 0.55043 0.63755 Eigenvalues --- 0.99014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 RFO step: Lambda=-8.43196600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28484 -0.28484 Iteration 1 RMS(Cart)= 0.15723233 RMS(Int)= 0.07634499 Iteration 2 RMS(Cart)= 0.10712809 RMS(Int)= 0.03610412 Iteration 3 RMS(Cart)= 0.07086653 RMS(Int)= 0.01235695 Iteration 4 RMS(Cart)= 0.00710450 RMS(Int)= 0.01109516 Iteration 5 RMS(Cart)= 0.00012046 RMS(Int)= 0.01109499 Iteration 6 RMS(Cart)= 0.00000288 RMS(Int)= 0.01109499 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.01109499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81610 -0.00033 -0.00130 0.00015 -0.00126 2.81484 R2 2.74678 0.00035 -0.00070 -0.00468 -0.00603 2.74075 R3 2.57867 0.00063 0.00048 0.02400 0.02380 2.60247 R4 2.75259 0.00085 -0.00134 -0.00275 -0.00474 2.74784 R5 2.56636 -0.00157 0.00184 0.00763 0.01177 2.57812 R6 2.55942 -0.00064 0.00058 -0.00060 0.00070 2.56012 R7 2.05400 -0.00004 0.00018 0.00100 0.00118 2.05519 R8 2.72878 0.00109 -0.00070 -0.00134 -0.00060 2.72818 R9 2.05290 -0.00008 0.00000 -0.00042 -0.00042 2.05248 R10 2.56307 -0.00017 0.00021 0.00199 0.00293 2.56600 R11 2.05374 -0.00005 0.00006 0.00021 0.00027 2.05401 R12 2.05431 -0.00013 0.00021 0.00066 0.00087 2.05518 R13 2.05006 -0.00030 0.00082 0.00625 0.00413 2.05419 R14 2.05257 -0.00003 -0.00007 -0.00233 -0.00240 2.05017 R15 2.04340 0.00027 0.00129 -0.00382 -0.00116 2.04224 R16 2.05149 0.00027 -0.00104 -0.00612 -0.00716 2.04433 R17 6.09300 -0.00079 0.03572 0.01025 0.04955 6.14255 R18 4.96352 -0.00011 0.01385 0.16066 0.16933 5.13284 R19 2.78814 -0.00194 0.00055 0.00975 0.01030 2.79845 R20 2.78331 -0.00129 -0.00068 -0.00404 -0.00472 2.77859 A1 2.04254 -0.00030 0.00055 -0.00370 -0.00319 2.03934 A2 2.16128 -0.00003 -0.00076 0.00971 -0.00173 2.15954 A3 2.07932 0.00033 0.00024 -0.00513 0.00192 2.08124 A4 2.05019 0.00008 0.00023 0.00546 0.00479 2.05498 A5 2.14900 0.00035 -0.00321 -0.01816 -0.02654 2.12246 A6 2.08326 -0.00043 0.00300 0.01299 0.02184 2.10510 A7 2.12879 0.00028 -0.00016 0.00609 0.00399 2.13277 A8 2.04852 -0.00029 -0.00002 -0.00564 -0.00478 2.04374 A9 2.10546 0.00001 0.00018 0.00013 0.00117 2.10663 A10 2.10041 -0.00033 -0.00007 -0.00622 -0.00608 2.09434 A11 2.10432 -0.00002 0.00030 0.00318 0.00337 2.10769 A12 2.07839 0.00035 -0.00023 0.00300 0.00265 2.08104 A13 2.11138 -0.00011 0.00000 0.00120 0.00134 2.11272 A14 2.07559 0.00020 -0.00001 0.00119 0.00102 2.07660 A15 2.09614 -0.00009 0.00001 -0.00217 -0.00231 2.09383 A16 2.12782 0.00037 -0.00046 0.00674 0.00422 2.13204 A17 2.05324 -0.00049 0.00067 -0.00464 -0.00321 2.05004 A18 2.10142 0.00011 -0.00021 -0.00089 -0.00033 2.10110 A19 2.15348 -0.00044 0.00165 0.00954 -0.00324 2.15023 A20 2.09992 -0.00003 -0.00061 -0.00143 0.00600 2.10592 A21 2.01746 0.00054 -0.00164 -0.01350 -0.01002 2.00744 A22 2.14862 0.00013 -0.00149 -0.01059 -0.01893 2.12969 A23 2.10188 -0.00013 0.00096 0.01094 0.01421 2.11609 A24 2.03112 0.00002 0.00060 0.00370 0.00617 2.03729 A25 1.54303 -0.00064 -0.00523 -0.11396 -0.10728 1.43576 A26 1.82396 -0.00113 -0.00810 -0.48386 -0.48913 1.33483 A27 2.06063 -0.00091 -0.00039 -0.00878 -0.00917 2.05146 A28 0.74715 0.00005 -0.00796 -0.04774 -0.05482 0.69233 A29 1.12165 -0.00176 -0.01613 -0.14620 -0.10932 1.01233 A30 1.86864 -0.00171 -0.02412 -0.20226 -0.26840 1.60024 D1 0.11380 0.00009 -0.00094 -0.10484 -0.10652 0.00727 D2 -2.98630 0.00027 -0.00177 -0.11342 -0.10974 -3.09604 D3 -3.01635 -0.00014 -0.00271 -0.19483 -0.20276 3.06408 D4 0.16674 0.00004 -0.00354 -0.20341 -0.20598 -0.03924 D5 -0.08576 -0.00015 0.00071 0.06703 0.06687 -0.01889 D6 3.09586 -0.00016 0.00060 0.03229 0.03182 3.12769 D7 3.04494 0.00007 0.00238 0.15271 0.15856 -3.07968 D8 -0.05662 0.00005 0.00228 0.11797 0.12352 0.06690 D9 0.14303 0.00012 0.00453 0.07135 0.08644 0.22948 D10 3.10901 0.00067 -0.00011 0.03190 0.04001 -3.13417 D11 -2.98689 -0.00011 0.00271 -0.02043 -0.01194 -2.99883 D12 -0.02091 0.00044 -0.00192 -0.05988 -0.05838 -0.07929 D13 -0.07862 -0.00002 0.00062 0.08315 0.08612 0.00749 D14 3.09377 0.00002 0.00078 0.06169 0.06464 -3.12477 D15 3.02310 -0.00018 0.00126 0.09063 0.08811 3.11121 D16 -0.08769 -0.00014 0.00141 0.06917 0.06663 -0.02106 D17 0.04006 -0.00046 0.00092 -0.09532 -0.10634 -0.06628 D18 3.11943 0.00001 0.00227 -0.01459 -0.02753 3.09190 D19 -3.05929 -0.00028 0.00015 -0.10387 -0.10921 3.11468 D20 0.02008 0.00019 0.00150 -0.02314 -0.03040 -0.01032 D21 0.00798 -0.00007 0.00007 -0.01796 -0.01943 -0.01145 D22 -3.12123 0.00001 0.00022 -0.01447 -0.01492 -3.13615 D23 3.11778 -0.00011 -0.00010 0.00410 0.00270 3.12048 D24 -0.01143 -0.00003 0.00005 0.00759 0.00722 -0.00421 D25 0.02622 0.00002 -0.00040 -0.02577 -0.02641 -0.00019 D26 -3.12850 0.00007 -0.00032 -0.00618 -0.00566 -3.13415 D27 -3.12758 -0.00006 -0.00055 -0.02921 -0.03085 3.12476 D28 0.00089 -0.00001 -0.00047 -0.00962 -0.01010 -0.00921 D29 0.01570 0.00009 -0.00004 -0.00116 0.00013 0.01584 D30 3.11618 0.00009 0.00009 0.03444 0.03612 -3.13088 D31 -3.11261 0.00004 -0.00012 -0.02101 -0.02085 -3.13346 D32 -0.01213 0.00004 0.00001 0.01459 0.01514 0.00301 D33 -1.26173 0.00025 0.00085 0.15698 0.16985 -1.09188 D34 2.04788 -0.00023 0.00521 0.19373 0.21245 2.26033 D35 1.25069 -0.00013 0.00828 0.12933 0.10901 1.35970 D36 -1.83102 -0.00058 0.00696 0.05136 0.03325 -1.79776 D37 2.00788 0.00074 0.00319 0.12977 0.12570 2.13358 D38 -1.15602 0.00056 0.00030 -0.45461 -0.48232 -1.63835 D39 -1.92489 0.00012 -0.00751 -0.13741 -0.15590 -2.08080 D40 -1.94591 -0.00002 -0.01004 -0.68528 -0.65857 -2.60449 D41 -1.37262 0.00008 -0.00924 0.08909 0.10255 -1.27007 D42 -1.35676 0.00020 -0.00735 0.50265 0.47260 -0.88416 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 1.602744 0.001800 NO RMS Displacement 0.296454 0.001200 NO Predicted change in Energy=-2.270497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873326 -0.758195 -0.708648 2 6 0 0.915228 0.714356 -0.929076 3 6 0 2.062610 1.443599 -0.413213 4 6 0 3.075671 0.826307 0.241026 5 6 0 3.031455 -0.600292 0.458056 6 6 0 1.984897 -1.343898 0.015817 7 6 0 -0.191901 -1.554865 -1.065294 8 6 0 -0.103957 1.373369 -1.552163 9 1 0 2.074721 2.520325 -0.565847 10 1 0 3.919459 1.394791 0.621176 11 1 0 3.849756 -1.077514 0.991038 12 1 0 1.957971 -2.416424 0.193963 13 1 0 -0.994820 -1.218705 -1.716408 14 1 0 -0.955480 0.851902 -1.965570 15 16 0 -2.208240 -0.382325 0.625712 16 8 0 -1.474265 0.901704 0.700146 17 8 0 -3.256808 -0.507717 -0.397404 18 1 0 -0.088429 2.448769 -1.668733 19 1 0 -0.172240 -2.622747 -0.874898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489547 0.000000 3 C 2.519837 1.454097 0.000000 4 C 2.874518 2.459510 1.354758 0.000000 5 C 2.458385 2.851466 2.423894 1.443690 0.000000 6 C 1.450340 2.504680 2.821390 2.439322 1.357869 7 C 1.377166 2.528567 3.807731 4.248938 3.690776 8 C 2.492020 1.364285 2.448705 3.691184 4.215107 9 H 3.494630 2.176669 1.087559 2.126651 3.420814 10 H 3.960140 3.448432 2.126083 1.086125 2.189867 11 H 3.442388 3.938158 3.394380 2.187751 1.086934 12 H 2.177357 3.485730 3.908886 3.430273 2.126135 13 H 2.172008 2.829293 4.258410 4.958076 4.617534 14 H 2.741678 2.143079 3.445111 4.595640 4.886562 15 S 3.379030 3.657339 4.759572 5.434012 5.246906 16 O 3.201741 2.898127 3.747359 4.573663 4.755640 17 O 4.149412 4.379728 5.666047 6.502884 6.346861 18 H 3.483010 2.136026 2.685827 4.036223 4.853214 19 H 2.144155 3.510239 4.662926 4.867256 4.016311 6 7 8 9 10 6 C 0.000000 7 C 2.439621 0.000000 8 C 3.769006 2.969735 0.000000 9 H 3.908787 4.689797 2.652352 0.000000 10 H 3.407258 5.333660 4.572935 2.465544 0.000000 11 H 2.121254 4.559753 5.301560 4.303380 2.500790 12 H 1.087554 2.636277 4.654356 4.996242 4.307588 13 H 3.448911 1.087030 2.745808 4.972547 6.036953 14 H 4.170521 2.680686 1.080706 3.731620 5.545360 15 S 4.344996 2.880968 3.500515 5.309327 6.380193 16 O 4.180530 3.285721 2.678265 4.100973 5.416791 17 O 5.324041 3.307001 3.848691 6.133728 7.493721 18 H 4.639042 4.050177 1.081812 2.429135 4.734735 19 H 2.661215 1.084901 4.053677 5.620991 5.926285 11 12 13 14 15 11 H 0.000000 12 H 2.450890 0.000000 13 H 5.551587 3.715242 0.000000 14 H 5.962757 4.881980 2.085915 0.000000 15 S 6.108687 4.656316 2.767209 3.131688 0.000000 16 O 5.687452 4.800670 3.250497 2.716185 1.480875 17 O 7.263311 5.584514 2.713276 3.099003 1.470369 18 H 5.917631 5.597097 3.778119 1.841162 4.215825 19 H 4.695307 2.392243 1.831970 3.725080 3.378849 16 17 18 19 16 O 0.000000 17 O 2.523597 0.000000 18 H 3.150483 4.516162 0.000000 19 H 4.074038 3.770400 5.133954 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 -0.747014 -0.707462 0.625711 2 6 0 -0.926034 0.771129 0.604008 3 6 0 -2.119873 1.299056 -0.036648 4 6 0 -3.056096 0.493927 -0.593985 5 6 0 -2.878964 -0.938747 -0.576350 6 6 0 -1.782280 -1.501909 -0.007192 7 6 0 0.375261 -1.334773 1.119233 8 6 0 0.013387 1.612828 1.123914 9 1 0 -2.232099 2.380541 -0.060729 10 1 0 -3.936902 0.913683 -1.071116 11 1 0 -3.636990 -1.568788 -1.034468 12 1 0 -1.655003 -2.581988 -0.008791 13 1 0 1.127437 -0.825834 1.716599 14 1 0 0.896815 1.245326 1.626330 15 16 0 2.322944 -0.267378 -0.715753 16 8 0 1.479497 0.914729 -1.005941 17 8 0 3.351055 -0.129672 0.326366 18 1 0 -0.101169 2.686911 1.064424 19 1 0 0.456064 -2.416557 1.104249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041727 0.6017025 0.5482115 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 665.2753033452 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996451 -0.077165 -0.017872 0.028502 Ang= -9.66 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) = -858.198133512 A.U. after 17 cycles NFock= 17 Conv=0.78D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007031040 -0.001861364 0.002189537 2 6 -0.002561637 -0.003991014 -0.004435104 3 6 -0.001960680 0.002444829 -0.001662314 4 6 -0.000714580 -0.001593340 0.000373802 5 6 0.000321584 -0.000050869 0.000155431 6 6 0.000554248 -0.000851094 0.000075153 7 6 0.004375232 0.005155600 -0.003456834 8 6 0.007385973 -0.003488392 0.003500736 9 1 0.000347481 -0.000345452 -0.000225138 10 1 -0.000051057 0.000163225 -0.000354642 11 1 -0.000034867 0.000014004 -0.000161211 12 1 0.000194043 0.000361035 -0.000147961 13 1 0.001802703 -0.000133821 0.002366348 14 1 -0.001695541 0.001391023 -0.001181196 15 16 0.010791058 0.000121648 0.001257257 16 8 -0.007857520 -0.000221059 0.002346342 17 8 -0.005127274 0.000947549 -0.002473648 18 1 0.000278457 0.002468186 0.000107314 19 1 0.000983416 -0.000530692 0.001726129 ------------------------------------------------------------------- Cartesian Forces: Max 0.010791058 RMS 0.002956505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007739584 RMS 0.001825111 Search for a local minimum. Step number 50 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 48 50 49 DE= 2.49D-03 DEPred=-2.27D-04 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.27D+00 DXMaxT set to 6.38D-01 ITU= -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68839. Iteration 1 RMS(Cart)= 0.16115639 RMS(Int)= 0.03512557 Iteration 2 RMS(Cart)= 0.07331623 RMS(Int)= 0.00613788 Iteration 3 RMS(Cart)= 0.00725244 RMS(Int)= 0.00228604 Iteration 4 RMS(Cart)= 0.00004866 RMS(Int)= 0.00228583 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00228583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81484 -0.00157 0.00087 0.00000 0.00090 2.81573 R2 2.74075 0.00057 0.00415 0.00000 0.00430 2.74505 R3 2.60247 -0.00774 -0.01638 0.00000 -0.01583 2.58664 R4 2.74784 -0.00149 0.00326 0.00000 0.00340 2.75124 R5 2.57812 -0.00468 -0.00810 0.00000 -0.00889 2.56923 R6 2.56012 0.00044 -0.00048 0.00000 -0.00065 2.55947 R7 2.05519 -0.00031 -0.00081 0.00000 -0.00081 2.05437 R8 2.72818 -0.00036 0.00042 0.00000 0.00010 2.72828 R9 2.05248 -0.00008 0.00029 0.00000 0.00029 2.05277 R10 2.56600 -0.00051 -0.00202 0.00000 -0.00217 2.56384 R11 2.05401 -0.00011 -0.00018 0.00000 -0.00018 2.05382 R12 2.05518 -0.00038 -0.00060 0.00000 -0.00060 2.05458 R13 2.05419 -0.00192 -0.00284 0.00000 -0.00180 2.05239 R14 2.05017 0.00084 0.00165 0.00000 0.00165 2.05182 R15 2.04224 0.00135 0.00080 0.00000 0.00024 2.04248 R16 2.04433 0.00245 0.00493 0.00000 0.00493 2.04926 R17 6.14255 -0.00021 -0.03411 0.00000 -0.03500 6.10755 R18 5.13284 0.00196 -0.11656 0.00000 -0.11539 5.01745 R19 2.79845 -0.00367 -0.00709 0.00000 -0.00709 2.79136 R20 2.77859 0.00530 0.00325 0.00000 0.00325 2.78184 A1 2.03934 0.00027 0.00220 0.00000 0.00216 2.04151 A2 2.15954 0.00046 0.00119 0.00000 0.00353 2.16307 A3 2.08124 -0.00064 -0.00132 0.00000 -0.00276 2.07848 A4 2.05498 0.00064 -0.00330 0.00000 -0.00306 2.05191 A5 2.12246 0.00325 0.01827 0.00000 0.01938 2.14184 A6 2.10510 -0.00390 -0.01504 0.00000 -0.01633 2.08877 A7 2.13277 -0.00084 -0.00274 0.00000 -0.00233 2.13044 A8 2.04374 0.00060 0.00329 0.00000 0.00310 2.04684 A9 2.10663 0.00023 -0.00081 0.00000 -0.00099 2.10564 A10 2.09434 0.00079 0.00418 0.00000 0.00413 2.09847 A11 2.10769 -0.00069 -0.00232 0.00000 -0.00230 2.10539 A12 2.08104 -0.00010 -0.00182 0.00000 -0.00179 2.07925 A13 2.11272 -0.00051 -0.00092 0.00000 -0.00095 2.11177 A14 2.07660 0.00028 -0.00070 0.00000 -0.00067 2.07593 A15 2.09383 0.00024 0.00159 0.00000 0.00162 2.09546 A16 2.13204 -0.00036 -0.00291 0.00000 -0.00245 2.12960 A17 2.05004 0.00030 0.00221 0.00000 0.00204 2.05208 A18 2.10110 0.00005 0.00022 0.00000 0.00004 2.10114 A19 2.15023 0.00035 0.00223 0.00000 0.00584 2.15608 A20 2.10592 -0.00197 -0.00413 0.00000 -0.00607 2.09984 A21 2.00744 0.00160 0.00690 0.00000 0.00549 2.01293 A22 2.12969 -0.00166 0.01303 0.00000 0.01458 2.14427 A23 2.11609 0.00043 -0.00978 0.00000 -0.01018 2.10592 A24 2.03729 0.00123 -0.00424 0.00000 -0.00484 2.03244 A25 1.43576 0.00148 0.07385 0.00000 0.07101 1.50676 A26 1.33483 0.00338 0.33671 0.00000 0.33669 1.67152 A27 2.05146 -0.00190 0.00631 0.00000 0.00631 2.05778 A28 0.69233 0.00082 0.03773 0.00000 0.03777 0.73010 A29 1.01233 -0.00365 0.07525 0.00000 0.06489 1.07722 A30 1.60024 -0.00171 0.18476 0.00000 0.19434 1.79458 D1 0.00727 -0.00008 0.07333 0.00000 0.07353 0.08080 D2 -3.09604 0.00033 0.07554 0.00000 0.07450 -3.02154 D3 3.06408 0.00117 0.13958 0.00000 0.14073 -3.07838 D4 -0.03924 0.00159 0.14179 0.00000 0.14170 0.10247 D5 -0.01889 0.00018 -0.04603 0.00000 -0.04587 -0.06476 D6 3.12769 0.00046 -0.02191 0.00000 -0.02168 3.10601 D7 -3.07968 -0.00107 -0.10915 0.00000 -0.10998 3.09353 D8 0.06690 -0.00079 -0.08503 0.00000 -0.08578 -0.01888 D9 0.22948 -0.00073 -0.05951 0.00000 -0.06165 0.16782 D10 -3.13417 -0.00063 -0.02754 0.00000 -0.02932 3.11969 D11 -2.99883 0.00060 0.00822 0.00000 0.00711 -2.99171 D12 -0.07929 0.00070 0.04019 0.00000 0.03945 -0.03984 D13 0.00749 -0.00005 -0.05928 0.00000 -0.05981 -0.05231 D14 -3.12477 -0.00016 -0.04450 0.00000 -0.04496 3.11346 D15 3.11121 -0.00029 -0.06065 0.00000 -0.05994 3.05127 D16 -0.02106 -0.00041 -0.04587 0.00000 -0.04509 -0.06615 D17 -0.06628 -0.00049 0.07320 0.00000 0.07573 0.00945 D18 3.09190 -0.00023 0.01895 0.00000 0.02214 3.11404 D19 3.11468 -0.00017 0.07518 0.00000 0.07641 -3.09209 D20 -0.01032 0.00009 0.02093 0.00000 0.02283 0.01250 D21 -0.01145 0.00008 0.01338 0.00000 0.01370 0.00224 D22 -3.13615 -0.00017 0.01027 0.00000 0.01042 -3.12572 D23 3.12048 0.00021 -0.00186 0.00000 -0.00162 3.11886 D24 -0.00421 -0.00005 -0.00497 0.00000 -0.00490 -0.00911 D25 -0.00019 0.00001 0.01818 0.00000 0.01825 0.01806 D26 -3.13415 -0.00026 0.00389 0.00000 0.00372 -3.13044 D27 3.12476 0.00026 0.02124 0.00000 0.02147 -3.13695 D28 -0.00921 -0.00001 0.00695 0.00000 0.00694 -0.00226 D29 0.01584 -0.00015 -0.00009 0.00000 -0.00038 0.01545 D30 -3.13088 -0.00044 -0.02487 0.00000 -0.02524 3.12706 D31 -3.13346 0.00012 0.01435 0.00000 0.01430 -3.11916 D32 0.00301 -0.00017 -0.01042 0.00000 -0.01055 -0.00755 D33 -1.09188 -0.00194 -0.11692 0.00000 -0.11965 -1.21153 D34 2.26033 -0.00163 -0.14625 0.00000 -0.14915 2.11118 D35 1.35970 0.00049 -0.07504 0.00000 -0.06903 1.29068 D36 -1.79776 0.00023 -0.02289 0.00000 -0.01760 -1.81537 D37 2.13358 -0.00180 -0.08653 0.00000 -0.08594 2.04764 D38 -1.63835 0.00121 0.33203 0.00000 0.33851 -1.29984 D39 -2.08080 0.00280 0.10732 0.00000 0.11023 -1.97057 D40 -2.60449 0.00654 0.45336 0.00000 0.44822 -2.15627 D41 -1.27007 -0.00205 -0.07059 0.00000 -0.07515 -1.34523 D42 -0.88416 -0.00334 -0.32534 0.00000 -0.32077 -1.20493 Item Value Threshold Converged? Maximum Force 0.007740 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 1.147012 0.001800 NO RMS Displacement 0.213031 0.001200 NO Predicted change in Energy=-1.811808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855222 -0.680725 -0.682996 2 6 0 0.981754 0.778800 -0.954917 3 6 0 2.198074 1.444010 -0.510293 4 6 0 3.162990 0.791483 0.180778 5 6 0 3.009145 -0.608442 0.498485 6 6 0 1.913109 -1.299744 0.096611 7 6 0 -0.196600 -1.448263 -1.105063 8 6 0 -0.001727 1.503001 -1.552206 9 1 0 2.297302 2.503050 -0.734872 10 1 0 4.054878 1.314465 0.513980 11 1 0 3.791598 -1.108724 1.063020 12 1 0 1.813729 -2.357034 0.329745 13 1 0 -0.954093 -1.097991 -1.800102 14 1 0 -0.942865 1.070764 -1.861450 15 16 0 -2.264738 -0.597161 0.676849 16 8 0 -1.948718 0.842844 0.585176 17 8 0 -3.366553 -1.114690 -0.150925 18 1 0 0.115537 2.569271 -1.711211 19 1 0 -0.219089 -2.512476 -0.890929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490021 0.000000 3 C 2.519440 1.455895 0.000000 4 C 2.870417 2.459218 1.354412 0.000000 5 C 2.457745 2.854318 2.426527 1.443744 0.000000 6 C 1.452617 2.508680 2.824487 2.437728 1.356723 7 C 1.368789 2.524058 3.801771 4.237534 3.681504 8 C 2.501708 1.359580 2.434787 3.677624 4.210567 9 H 3.495527 2.179936 1.087128 2.125392 3.421882 10 H 3.956177 3.447997 2.124532 1.086278 2.188920 11 H 3.442973 3.940817 3.395745 2.187301 1.086837 12 H 2.180457 3.489411 3.911690 3.428681 2.124868 13 H 2.166946 2.825630 4.249887 4.944125 4.607648 14 H 2.773010 2.147372 3.439541 4.594207 4.899736 15 S 3.404455 3.885311 5.048998 5.624469 5.276911 16 O 3.433890 3.311141 4.330974 5.127936 5.166638 17 O 4.277243 4.810352 6.135240 6.810173 6.428651 18 H 3.488099 2.127933 2.654313 4.003388 4.832555 19 H 2.133704 3.504086 4.652026 4.848006 3.997163 6 7 8 9 10 6 C 0.000000 7 C 2.432478 0.000000 8 C 3.773668 2.991299 0.000000 9 H 3.911549 4.687159 2.636980 0.000000 10 H 3.405212 5.322503 4.556392 2.461999 0.000000 11 H 2.121122 4.552098 5.296209 4.302354 2.498521 12 H 1.087239 2.631722 4.662348 4.998766 4.305415 13 H 3.443700 1.086078 2.780938 4.967271 6.022019 14 H 4.196415 2.733958 1.080835 3.717432 5.538908 15 S 4.276062 2.859507 3.807964 5.693547 6.604422 16 O 4.443319 3.343052 2.965634 4.746313 6.022513 17 O 5.288700 3.327199 4.487533 6.745983 7.837126 18 H 4.633440 4.074975 1.084419 2.391175 4.695149 19 H 2.644281 1.085776 4.075364 5.613562 5.906441 11 12 13 14 15 11 H 0.000000 12 H 2.451109 0.000000 13 H 5.542487 3.712449 0.000000 14 H 5.976440 4.914259 2.169651 0.000000 15 S 6.090158 4.455505 2.846736 3.312444 0.000000 16 O 6.081790 4.945752 3.231976 2.655121 1.477122 17 O 7.260360 5.348811 2.922332 3.684612 1.472088 18 H 5.893847 5.596234 3.821102 1.840737 4.625456 19 H 4.676970 2.376248 1.835101 3.782244 3.211081 16 17 18 19 16 O 0.000000 17 O 2.526666 0.000000 18 H 3.537668 5.303868 0.000000 19 H 4.053230 3.522491 5.158390 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 -0.745803 -0.556436 0.646676 2 6 0 -1.133705 0.873355 0.487326 3 6 0 -2.412918 1.157735 -0.147001 4 6 0 -3.206942 0.175645 -0.636345 5 6 0 -2.799215 -1.205800 -0.537525 6 6 0 -1.631120 -1.548374 0.061553 7 6 0 0.390316 -0.973236 1.286282 8 6 0 -0.327351 1.900206 0.866572 9 1 0 -2.703458 2.201480 -0.236609 10 1 0 -4.150406 0.415374 -1.118430 11 1 0 -3.447677 -1.976120 -0.946569 12 1 0 -1.340164 -2.592829 0.142466 13 1 0 1.030944 -0.312461 1.862943 14 1 0 0.650846 1.748244 1.300442 15 16 0 2.397735 -0.295769 -0.634157 16 8 0 1.838534 1.031181 -0.963378 17 8 0 3.514411 -0.354482 0.323251 18 1 0 -0.632559 2.929216 0.711809 19 1 0 0.605567 -2.032756 1.386251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8842522 0.5586498 0.5033187 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 654.3167083052 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.014428 -0.004812 0.006186 Ang= -1.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997711 0.062469 0.013094 -0.022343 Ang= 7.76 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.200795857 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002117401 -0.000455526 0.000221953 2 6 -0.002699817 -0.001220686 -0.001781112 3 6 0.000368575 0.000776063 0.000073423 4 6 -0.000190124 0.000644872 -0.000144963 5 6 0.000009611 -0.000818488 0.000195170 6 6 0.000564899 -0.000013854 0.000186517 7 6 0.000513042 0.000751216 -0.001489525 8 6 0.002107357 -0.001621802 0.002919156 9 1 -0.000019043 -0.000155680 -0.000079517 10 1 -0.000113028 0.000122519 -0.000179797 11 1 -0.000100577 -0.000067990 -0.000075986 12 1 -0.000149219 0.000222992 -0.000099304 13 1 0.001312450 0.000697253 0.001270852 14 1 -0.000730955 0.000176594 -0.001331250 15 16 0.002584384 0.002101609 -0.000755239 16 8 -0.001086770 -0.001976091 0.000599575 17 8 -0.000655931 -0.000035340 -0.000322037 18 1 0.000313090 0.000914106 -0.000236944 19 1 0.000089459 -0.000041764 0.001029028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919156 RMS 0.001056885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583766 RMS 0.000689642 Search for a local minimum. Step number 51 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 48 49 51 ITU= 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00130 0.00246 0.00600 0.01126 Eigenvalues --- 0.01275 0.01562 0.01645 0.01789 0.01831 Eigenvalues --- 0.01952 0.02051 0.02065 0.02163 0.02183 Eigenvalues --- 0.02369 0.02511 0.02629 0.03530 0.04947 Eigenvalues --- 0.05992 0.14974 0.15848 0.15901 0.15975 Eigenvalues --- 0.16001 0.16061 0.17709 0.21940 0.22423 Eigenvalues --- 0.22750 0.24663 0.29718 0.32310 0.33641 Eigenvalues --- 0.34635 0.34780 0.34837 0.34913 0.34931 Eigenvalues --- 0.35733 0.35803 0.36147 0.36790 0.39497 Eigenvalues --- 0.50437 0.53230 0.54494 0.59388 0.63244 Eigenvalues --- 0.99189 RFO step: Lambda=-4.35949529D-04 EMin= 9.48472981D-04 Quartic linear search produced a step of -0.10344. Iteration 1 RMS(Cart)= 0.04693377 RMS(Int)= 0.00154190 Iteration 2 RMS(Cart)= 0.00244314 RMS(Int)= 0.00032908 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00032906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81573 -0.00079 0.00004 -0.00926 -0.00932 2.80642 R2 2.74505 0.00025 0.00018 -0.00450 -0.00431 2.74074 R3 2.58664 -0.00232 -0.00082 -0.00141 -0.00223 2.58441 R4 2.75124 0.00029 0.00014 -0.00018 -0.00004 2.75120 R5 2.56923 -0.00258 -0.00030 0.00227 0.00191 2.57114 R6 2.55947 -0.00033 -0.00001 0.00117 0.00115 2.56062 R7 2.05437 -0.00014 -0.00004 -0.00054 -0.00058 2.05380 R8 2.72828 0.00073 0.00005 -0.00054 -0.00050 2.72778 R9 2.05277 -0.00009 0.00001 -0.00040 -0.00038 2.05238 R10 2.56384 -0.00017 -0.00008 0.00108 0.00100 2.56484 R11 2.05382 -0.00008 -0.00001 -0.00028 -0.00029 2.05353 R12 2.05458 -0.00022 -0.00003 -0.00038 -0.00040 2.05418 R13 2.05239 -0.00117 -0.00024 -0.00443 -0.00443 2.04796 R14 2.05182 0.00024 0.00008 0.00032 0.00039 2.05221 R15 2.04248 0.00019 0.00010 0.00573 0.00586 2.04834 R16 2.04926 0.00097 0.00023 0.00126 0.00149 2.05075 R17 6.10755 -0.00074 -0.00150 0.08807 0.08590 6.19345 R18 5.01745 0.00003 -0.00558 0.05973 0.05493 5.07238 R19 2.79136 -0.00249 -0.00033 -0.00211 -0.00245 2.78891 R20 2.78184 0.00068 0.00015 0.00338 0.00354 2.78538 A1 2.04151 -0.00003 0.00011 0.00347 0.00356 2.04506 A2 2.16307 -0.00007 -0.00019 -0.00535 -0.00545 2.15762 A3 2.07848 0.00011 0.00009 0.00173 0.00177 2.08025 A4 2.05191 0.00022 -0.00018 -0.00052 -0.00065 2.05126 A5 2.14184 0.00125 0.00074 0.00770 0.00842 2.15025 A6 2.08877 -0.00147 -0.00057 -0.00743 -0.00805 2.08072 A7 2.13044 -0.00006 -0.00017 -0.00002 -0.00020 2.13025 A8 2.04684 -0.00002 0.00017 -0.00126 -0.00108 2.04577 A9 2.10564 0.00009 -0.00002 0.00132 0.00130 2.10694 A10 2.09847 -0.00003 0.00020 -0.00121 -0.00102 2.09745 A11 2.10539 -0.00021 -0.00011 -0.00014 -0.00024 2.10515 A12 2.07925 0.00024 -0.00009 0.00135 0.00127 2.08051 A13 2.11177 -0.00022 -0.00004 -0.00093 -0.00097 2.11080 A14 2.07593 0.00023 -0.00004 0.00147 0.00143 2.07737 A15 2.09546 -0.00001 0.00007 -0.00055 -0.00047 2.09498 A16 2.12960 0.00013 -0.00018 -0.00088 -0.00106 2.12854 A17 2.05208 -0.00024 0.00012 -0.00050 -0.00039 2.05169 A18 2.10114 0.00011 0.00003 0.00134 0.00136 2.10250 A19 2.15608 -0.00021 -0.00027 -0.00754 -0.00731 2.14876 A20 2.09984 -0.00045 0.00001 0.00043 0.00030 2.10014 A21 2.01293 0.00074 0.00047 0.00599 0.00609 2.01902 A22 2.14427 -0.00035 0.00045 0.01385 0.01441 2.15868 A23 2.10592 0.00002 -0.00042 -0.00576 -0.00628 2.09964 A24 2.03244 0.00035 -0.00014 -0.00746 -0.00772 2.02472 A25 1.50676 -0.00062 0.00375 -0.06346 -0.05958 1.44719 A26 1.67152 -0.00123 0.01577 -0.10133 -0.08476 1.58676 A27 2.05778 -0.00052 0.00030 -0.00752 -0.00723 2.05055 A28 0.73010 0.00018 0.00176 -0.00845 -0.00618 0.72392 A29 1.07722 -0.00208 0.00460 -0.05139 -0.04689 1.03033 A30 1.79458 -0.00189 0.00766 -0.07031 -0.06251 1.73208 D1 0.08080 0.00000 0.00341 0.00099 0.00466 0.08546 D2 -3.02154 0.00024 0.00364 0.00853 0.01252 -3.00901 D3 -3.07838 0.00008 0.00642 -0.00894 -0.00229 -3.08067 D4 0.10247 0.00032 0.00665 -0.00141 0.00558 0.10804 D5 -0.06476 -0.00003 -0.00217 -0.00289 -0.00525 -0.07001 D6 3.10601 0.00000 -0.00105 -0.00120 -0.00234 3.10367 D7 3.09353 -0.00011 -0.00503 0.00662 0.00146 3.09499 D8 -0.01888 -0.00007 -0.00390 0.00831 0.00436 -0.01452 D9 0.16782 -0.00011 -0.00256 0.02215 0.02015 0.18797 D10 3.11969 0.00058 -0.00111 0.01543 0.01487 3.13456 D11 -2.99171 -0.00002 0.00050 0.01203 0.01309 -2.97862 D12 -0.03984 0.00066 0.00196 0.00531 0.00780 -0.03204 D13 -0.05231 0.00004 -0.00272 0.00178 -0.00110 -0.05342 D14 3.11346 -0.00001 -0.00204 -0.00043 -0.00253 3.11093 D15 3.05127 -0.00014 -0.00291 -0.00517 -0.00827 3.04300 D16 -0.06615 -0.00018 -0.00223 -0.00738 -0.00969 -0.07584 D17 0.00945 -0.00048 0.00317 -0.02114 -0.01758 -0.00813 D18 3.11404 -0.00023 0.00056 -0.00042 0.00051 3.11455 D19 -3.09209 -0.00027 0.00339 -0.01361 -0.00975 -3.10184 D20 0.01250 -0.00002 0.00078 0.00711 0.00834 0.02084 D21 0.00224 -0.00004 0.00059 -0.00258 -0.00199 0.00025 D22 -3.12572 -0.00007 0.00046 -0.00296 -0.00245 -3.12817 D23 3.11886 0.00000 -0.00011 -0.00034 -0.00055 3.11831 D24 -0.00911 -0.00003 -0.00024 -0.00072 -0.00101 -0.01012 D25 0.01806 0.00000 0.00084 0.00061 0.00154 0.01960 D26 -3.13044 -0.00002 0.00020 -0.00036 -0.00013 -3.13056 D27 -3.13695 0.00002 0.00097 0.00098 0.00197 -3.13498 D28 -0.00226 0.00001 0.00033 0.00000 0.00031 -0.00196 D29 0.01545 0.00004 0.00003 0.00204 0.00208 0.01753 D30 3.12706 -0.00001 -0.00113 0.00027 -0.00094 3.12612 D31 -3.11916 0.00005 0.00068 0.00302 0.00375 -3.11540 D32 -0.00755 0.00001 -0.00047 0.00125 0.00073 -0.00681 D33 -1.21153 0.00040 -0.00519 0.01919 0.01506 -1.19647 D34 2.11118 -0.00014 -0.00655 0.02607 0.02062 2.13179 D35 1.29068 -0.00034 -0.00414 -0.00977 -0.01308 1.27760 D36 -1.81537 -0.00057 -0.00162 -0.02969 -0.03046 -1.84583 D37 2.04764 0.00089 -0.00411 0.07135 0.06816 2.11579 D38 -1.29984 0.00085 0.01488 -0.01897 -0.00421 -1.30405 D39 -1.97057 0.00079 0.00472 0.01571 0.01995 -1.95061 D40 -2.15627 0.00104 0.02176 -0.05734 -0.03529 -2.19156 D41 -1.34523 -0.00022 -0.00283 -0.03597 -0.03904 -1.38427 D42 -1.20493 -0.00022 -0.01570 0.02151 0.00604 -1.19889 Item Value Threshold Converged? Maximum Force 0.002584 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.259512 0.001800 NO RMS Displacement 0.049021 0.001200 NO Predicted change in Energy=-2.282994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845476 -0.692482 -0.692004 2 6 0 0.959632 0.763496 -0.961435 3 6 0 2.166118 1.439454 -0.506420 4 6 0 3.130986 0.795049 0.193481 5 6 0 2.984046 -0.605290 0.511427 6 6 0 1.895903 -1.304008 0.099270 7 6 0 -0.198910 -1.462847 -1.123458 8 6 0 -0.023909 1.490136 -1.557964 9 1 0 2.257525 2.498661 -0.732051 10 1 0 4.016187 1.325336 0.532262 11 1 0 3.764427 -1.100987 1.082537 12 1 0 1.799990 -2.361755 0.330774 13 1 0 -0.937728 -1.113647 -1.835281 14 1 0 -0.965060 1.068203 -1.891316 15 16 0 -2.150794 -0.594814 0.654975 16 8 0 -1.811390 0.841428 0.645842 17 8 0 -3.307889 -1.025569 -0.150095 18 1 0 0.099323 2.557598 -1.709671 19 1 0 -0.224979 -2.525523 -0.901191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485091 0.000000 3 C 2.514694 1.455873 0.000000 4 C 2.867121 2.459594 1.355023 0.000000 5 C 2.455469 2.853269 2.426107 1.443478 0.000000 6 C 1.450336 2.505248 2.822491 2.437282 1.357252 7 C 1.367611 2.514970 3.794396 4.233277 3.679601 8 C 2.503904 1.360590 2.429924 3.674788 4.209629 9 H 3.489825 2.178977 1.086823 2.126461 3.421780 10 H 3.952698 3.448090 2.124768 1.086075 2.189307 11 H 3.440370 3.939669 3.396058 2.187834 1.086682 12 H 2.177991 3.484709 3.909493 3.428675 2.125981 13 H 2.159694 2.808424 4.232972 4.930865 4.598453 14 H 2.795783 2.159158 3.443841 4.604192 4.916217 15 S 3.286568 3.759326 4.911498 5.481048 5.136857 16 O 3.346886 3.204368 4.184007 4.963251 5.010715 17 O 4.201792 4.697952 6.013988 6.700134 6.340559 18 H 3.486461 2.125745 2.640019 3.989930 4.822734 19 H 2.132997 3.496367 4.646960 4.846340 3.997578 6 7 8 9 10 6 C 0.000000 7 C 2.430748 0.000000 8 C 3.773505 2.989904 0.000000 9 H 3.909239 4.677694 2.627584 0.000000 10 H 3.405369 5.318122 4.551767 2.463345 0.000000 11 H 2.121182 4.550319 5.295059 4.303596 2.500645 12 H 1.087025 2.630291 4.661652 4.996256 4.306596 13 H 3.436305 1.083736 2.773383 4.947274 6.007926 14 H 4.216032 2.753689 1.083935 3.711490 5.545509 15 S 4.145784 2.779597 3.710492 5.561178 6.460162 16 O 4.318061 3.322679 2.910785 4.604463 5.848737 17 O 5.217199 3.287004 4.369826 6.613070 7.722335 18 H 4.627306 4.073888 1.085208 2.370032 4.678307 19 H 2.644081 1.085985 4.073978 5.606591 5.905201 11 12 13 14 15 11 H 0.000000 12 H 2.452284 0.000000 13 H 5.533903 3.707380 0.000000 14 H 5.993099 4.934349 2.182741 0.000000 15 S 5.952215 4.340033 2.818172 3.264228 0.000000 16 O 5.920592 4.837532 3.277434 2.684189 1.475828 17 O 7.179326 5.301609 2.909514 3.592294 1.473959 18 H 5.883422 5.590681 3.816974 1.839620 4.537871 19 H 4.677590 2.375934 1.836826 3.800386 3.139754 16 17 18 19 16 O 0.000000 17 O 2.521646 0.000000 18 H 3.484897 5.184636 0.000000 19 H 4.030678 3.509749 5.157221 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 -0.707258 -0.560028 0.664721 2 6 0 -1.079050 0.868890 0.505159 3 6 0 -2.351934 1.165421 -0.136246 4 6 0 -3.151723 0.190458 -0.632101 5 6 0 -2.754046 -1.193732 -0.534615 6 6 0 -1.591244 -1.544714 0.071057 7 6 0 0.423292 -0.980967 1.308946 8 6 0 -0.268407 1.895820 0.878626 9 1 0 -2.632418 2.211752 -0.224026 10 1 0 -4.091080 0.439038 -1.117255 11 1 0 -3.404868 -1.959632 -0.947778 12 1 0 -1.306218 -2.590513 0.152837 13 1 0 1.049225 -0.321271 1.898432 14 1 0 0.708234 1.757874 1.328133 15 16 0 2.306082 -0.313717 -0.623937 16 8 0 1.731571 0.983788 -1.029502 17 8 0 3.468345 -0.289671 0.282222 18 1 0 -0.577144 2.923606 0.717338 19 1 0 0.639853 -2.041212 1.400290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8787779 0.5829837 0.5256779 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 660.0691528230 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.75D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002845 -0.004769 0.000618 Ang= 0.64 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) = -858.200943154 A.U. after 14 cycles NFock= 14 Conv=0.92D-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 -0.000652655 -0.000031995 0.000193343 2 6 -0.001515457 0.000803365 -0.001794005 3 6 0.000590894 0.000290266 0.000142558 4 6 -0.000436654 0.000528203 -0.000321918 5 6 -0.000013727 -0.000432688 0.000049333 6 6 0.000942104 -0.000002358 0.000415049 7 6 -0.000464027 -0.000668151 -0.001005239 8 6 0.000602648 -0.001526173 0.001419446 9 1 0.000170045 0.000004634 0.000035427 10 1 -0.000035338 0.000116773 -0.000059958 11 1 -0.000008941 -0.000005541 0.000020405 12 1 -0.000027585 0.000108123 -0.000022579 13 1 -0.000152675 0.000562643 0.000254113 14 1 0.001278288 0.000034337 -0.000066857 15 16 -0.001003651 -0.000778443 0.000387536 16 8 0.000442002 0.000693543 0.000125075 17 8 0.000214213 -0.000271377 -0.000283859 18 1 0.000122445 0.000472817 0.000032758 19 1 -0.000051930 0.000102022 0.000479374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794005 RMS 0.000600079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441952 RMS 0.000422250 Search for a local minimum. Step number 52 out of a maximum of 102 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 49 51 52 DE= -1.47D-04 DEPred=-2.28D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.0731D+00 5.9652D-01 Trust test= 6.45D-01 RLast= 1.99D-01 DXMaxT set to 6.38D-01 ITU= 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00130 0.00248 0.00708 0.01092 Eigenvalues --- 0.01416 0.01579 0.01638 0.01777 0.01826 Eigenvalues --- 0.01966 0.02047 0.02057 0.02159 0.02184 Eigenvalues --- 0.02351 0.02516 0.02644 0.03566 0.04892 Eigenvalues --- 0.06562 0.14769 0.15835 0.15899 0.15981 Eigenvalues --- 0.16000 0.16062 0.17622 0.21936 0.22535 Eigenvalues --- 0.22680 0.24608 0.30053 0.32107 0.33887 Eigenvalues --- 0.34601 0.34778 0.34814 0.34912 0.34918 Eigenvalues --- 0.35593 0.35789 0.36090 0.36784 0.39572 Eigenvalues --- 0.50496 0.53239 0.54579 0.58762 0.63580 Eigenvalues --- 0.99436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 RFO step: Lambda=-4.55318516D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70870 0.29130 Iteration 1 RMS(Cart)= 0.05076507 RMS(Int)= 0.00172140 Iteration 2 RMS(Cart)= 0.00206689 RMS(Int)= 0.00011119 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00011117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80642 0.00035 0.00271 -0.00186 0.00095 2.80736 R2 2.74074 0.00085 0.00126 -0.00019 0.00107 2.74181 R3 2.58441 0.00075 0.00065 0.00284 0.00360 2.58801 R4 2.75120 0.00041 0.00001 0.00259 0.00260 2.75380 R5 2.57114 -0.00244 -0.00056 -0.00383 -0.00441 2.56673 R6 2.56062 -0.00063 -0.00034 -0.00117 -0.00151 2.55911 R7 2.05380 0.00001 0.00017 -0.00030 -0.00013 2.05366 R8 2.72778 0.00042 0.00015 0.00183 0.00197 2.72975 R9 2.05238 0.00001 0.00011 -0.00029 -0.00018 2.05221 R10 2.56484 0.00000 -0.00029 0.00066 0.00038 2.56521 R11 2.05353 0.00001 0.00009 -0.00019 -0.00010 2.05343 R12 2.05418 -0.00011 0.00012 -0.00062 -0.00050 2.05368 R13 2.04796 0.00001 0.00129 -0.00296 -0.00168 2.04629 R14 2.05221 0.00000 -0.00012 -0.00036 -0.00047 2.05174 R15 2.04834 -0.00082 -0.00171 -0.00028 -0.00211 2.04624 R16 2.05075 0.00047 -0.00043 0.00202 0.00159 2.05234 R17 6.19345 -0.00027 -0.02502 0.00628 -0.01859 6.17486 R18 5.07238 0.00042 -0.01600 0.08704 0.07082 5.14320 R19 2.78891 0.00120 0.00071 0.00111 0.00182 2.79073 R20 2.78538 0.00007 -0.00103 0.00094 -0.00009 2.78529 A1 2.04506 -0.00055 -0.00104 -0.00131 -0.00239 2.04267 A2 2.15762 -0.00016 0.00159 -0.00279 -0.00111 2.15650 A3 2.08025 0.00071 -0.00052 0.00400 0.00344 2.08369 A4 2.05126 0.00034 0.00019 0.00102 0.00121 2.05247 A5 2.15025 0.00020 -0.00245 0.00249 -0.00002 2.15024 A6 2.08072 -0.00055 0.00234 -0.00397 -0.00160 2.07913 A7 2.13025 -0.00006 0.00006 -0.00019 -0.00013 2.13011 A8 2.04577 0.00020 0.00031 0.00001 0.00033 2.04609 A9 2.10694 -0.00014 -0.00038 0.00016 -0.00022 2.10672 A10 2.09745 0.00012 0.00030 -0.00102 -0.00072 2.09672 A11 2.10515 -0.00020 0.00007 -0.00111 -0.00104 2.10411 A12 2.08051 0.00008 -0.00037 0.00212 0.00175 2.08226 A13 2.11080 0.00004 0.00028 0.00006 0.00035 2.11116 A14 2.07737 -0.00001 -0.00042 0.00118 0.00076 2.07813 A15 2.09498 -0.00003 0.00014 -0.00124 -0.00111 2.09387 A16 2.12854 0.00011 0.00031 0.00072 0.00104 2.12958 A17 2.05169 -0.00008 0.00011 -0.00156 -0.00145 2.05024 A18 2.10250 -0.00002 -0.00040 0.00080 0.00040 2.10290 A19 2.14876 -0.00062 0.00213 -0.00888 -0.00680 2.14196 A20 2.10014 0.00005 -0.00009 0.00147 0.00134 2.10148 A21 2.01902 0.00056 -0.00177 0.00918 0.00745 2.02647 A22 2.15868 0.00017 -0.00420 0.00289 -0.00164 2.15704 A23 2.09964 -0.00019 0.00183 -0.00181 0.00010 2.09973 A24 2.02472 0.00002 0.00225 -0.00065 0.00168 2.02640 A25 1.44719 0.00039 0.01735 -0.00960 0.00764 1.45483 A26 1.58676 0.00088 0.02469 0.00846 0.03282 1.61958 A27 2.05055 0.00057 0.00210 -0.00444 -0.00234 2.04821 A28 0.72392 -0.00015 0.00180 -0.00330 -0.00176 0.72216 A29 1.03033 0.00031 0.01366 -0.04551 -0.03175 0.99858 A30 1.73208 0.00016 0.01821 -0.05688 -0.03873 1.69335 D1 0.08546 -0.00002 -0.00136 0.01002 0.00859 0.09404 D2 -3.00901 0.00010 -0.00365 0.02157 0.01780 -2.99121 D3 -3.08067 0.00013 0.00067 0.00542 0.00603 -3.07464 D4 0.10804 0.00025 -0.00162 0.01697 0.01524 0.12329 D5 -0.07001 0.00003 0.00153 -0.00903 -0.00744 -0.07745 D6 3.10367 0.00003 0.00068 -0.00745 -0.00674 3.09693 D7 3.09499 -0.00010 -0.00042 -0.00454 -0.00493 3.09006 D8 -0.01452 -0.00009 -0.00127 -0.00297 -0.00423 -0.01875 D9 0.18797 0.00002 -0.00587 0.00993 0.00386 0.19183 D10 3.13456 0.00006 -0.00433 0.02217 0.01764 -3.13098 D11 -2.97862 0.00015 -0.00381 0.00517 0.00117 -2.97745 D12 -0.03204 0.00019 -0.00227 0.01740 0.01495 -0.01709 D13 -0.05342 -0.00001 0.00032 -0.00516 -0.00480 -0.05822 D14 3.11093 0.00000 0.00074 -0.00424 -0.00349 3.10744 D15 3.04300 -0.00011 0.00241 -0.01606 -0.01358 3.02942 D16 -0.07584 -0.00010 0.00282 -0.01514 -0.01228 -0.08812 D17 -0.00813 -0.00035 0.00512 -0.02982 -0.02478 -0.03291 D18 3.11455 -0.00004 -0.00015 -0.00157 -0.00177 3.11278 D19 -3.10184 -0.00026 0.00284 -0.01821 -0.01550 -3.11735 D20 0.02084 0.00005 -0.00243 0.01004 0.00750 0.02834 D21 0.00025 0.00000 0.00058 -0.00145 -0.00086 -0.00061 D22 -3.12817 0.00000 0.00071 -0.00015 0.00055 -3.12762 D23 3.11831 -0.00001 0.00016 -0.00240 -0.00220 3.11610 D24 -0.01012 -0.00001 0.00029 -0.00110 -0.00079 -0.01091 D25 0.01960 0.00000 -0.00045 0.00288 0.00241 0.02201 D26 -3.13056 0.00001 0.00004 0.00319 0.00322 -3.12734 D27 -3.13498 0.00000 -0.00057 0.00158 0.00100 -3.13398 D28 -0.00196 0.00001 -0.00009 0.00189 0.00180 -0.00015 D29 0.01753 0.00000 -0.00061 0.00264 0.00204 0.01957 D30 3.12612 -0.00001 0.00027 0.00098 0.00128 3.12741 D31 -3.11540 -0.00001 -0.00109 0.00232 0.00122 -3.11419 D32 -0.00681 -0.00002 -0.00021 0.00066 0.00046 -0.00635 D33 -1.19647 -0.00050 -0.00439 -0.03414 -0.03888 -1.23535 D34 2.13179 -0.00049 -0.00601 -0.04517 -0.05156 2.08023 D35 1.27760 0.00042 0.00381 0.00327 0.00695 1.28455 D36 -1.84583 0.00012 0.00887 -0.02385 -0.01515 -1.86098 D37 2.11579 -0.00046 -0.01985 0.00610 -0.01386 2.10194 D38 -1.30405 -0.00042 0.00123 -0.05048 -0.04939 -1.35344 D39 -1.95061 -0.00027 -0.00581 0.00648 0.00088 -1.94973 D40 -2.19156 -0.00029 0.01028 -0.03320 -0.02270 -2.21426 D41 -1.38427 0.00051 0.01137 0.03878 0.05011 -1.33416 D42 -1.19889 0.00046 -0.00176 0.07349 0.07177 -1.12712 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.308883 0.001800 NO RMS Displacement 0.050971 0.001200 NO Predicted change in Energy=-1.256245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847282 -0.688080 -0.672196 2 6 0 0.966143 0.765759 -0.953632 3 6 0 2.186280 1.438490 -0.526698 4 6 0 3.157826 0.795059 0.163243 5 6 0 3.004725 -0.601298 0.499982 6 6 0 1.905056 -1.296555 0.112656 7 6 0 -0.209248 -1.455276 -1.085389 8 6 0 -0.026002 1.496127 -1.525529 9 1 0 2.281096 2.494663 -0.764479 10 1 0 4.051877 1.323474 0.480741 11 1 0 3.788989 -1.097027 1.065618 12 1 0 1.803873 -2.350205 0.358894 13 1 0 -0.948983 -1.100829 -1.792297 14 1 0 -0.969704 1.075012 -1.848932 15 16 0 -2.220711 -0.636872 0.615915 16 8 0 -1.871986 0.795477 0.703556 17 8 0 -3.300151 -1.015455 -0.313549 18 1 0 0.101276 2.562722 -1.685775 19 1 0 -0.248685 -2.512747 -0.842449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485592 0.000000 3 C 2.517219 1.457249 0.000000 4 C 2.869891 2.460029 1.354224 0.000000 5 C 2.456846 2.852657 2.425832 1.444523 0.000000 6 C 1.450903 2.504329 2.822824 2.438615 1.357452 7 C 1.369515 2.516326 3.797970 4.237957 3.684060 8 C 2.502312 1.358255 2.427999 3.671540 4.205615 9 H 3.492019 2.180365 1.086752 2.125553 3.421619 10 H 3.955382 3.448221 2.123349 1.085981 2.191266 11 H 3.441057 3.939010 3.396026 2.189209 1.086628 12 H 2.177354 3.483352 3.909568 3.429891 2.126176 13 H 2.156747 2.802716 4.228447 4.927922 4.597378 14 H 2.791888 2.155157 3.441026 4.600405 4.911568 15 S 3.327826 3.819278 5.003425 5.584263 5.226843 16 O 3.389403 3.286660 4.289116 5.058749 5.076882 17 O 4.175763 4.667300 6.014001 6.723894 6.370622 18 H 3.485912 2.124407 2.637158 3.985724 4.818566 19 H 2.135308 3.498110 4.651993 4.853588 4.005051 6 7 8 9 10 6 C 0.000000 7 C 2.435320 0.000000 8 C 3.769842 2.989662 0.000000 9 H 3.909489 4.680471 2.626589 0.000000 10 H 3.407180 5.322725 4.547969 2.461284 0.000000 11 H 2.120649 4.554237 5.290808 4.303862 2.504000 12 H 1.086761 2.634295 4.657656 4.996244 4.308629 13 H 3.436960 1.082848 2.768978 4.941395 6.004378 14 H 4.211461 2.750208 1.082821 3.709333 5.541244 15 S 4.208373 2.758659 3.735266 5.654933 6.573172 16 O 4.357959 3.321281 2.977816 4.721276 5.951519 17 O 5.230186 3.216032 4.300813 6.608674 7.755888 18 H 4.624067 4.074457 1.086049 2.367496 4.672984 19 H 2.651405 1.085736 4.072746 5.610707 5.912889 11 12 13 14 15 11 H 0.000000 12 H 2.451652 0.000000 13 H 5.533179 3.710361 0.000000 14 H 5.988114 4.929435 2.176676 0.000000 15 S 6.044043 4.381649 2.762612 3.251312 0.000000 16 O 5.979907 4.850365 3.267597 2.721663 1.476792 17 O 7.222510 5.318345 2.778843 3.486894 1.473912 18 H 5.879044 5.587160 3.812610 1.840354 4.574582 19 H 4.684847 2.383828 1.840148 3.795378 3.087818 16 17 18 19 16 O 0.000000 17 O 2.520641 0.000000 18 H 3.567327 5.124066 0.000000 19 H 3.996196 3.439922 5.156943 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 -0.715470 -0.559170 0.636814 2 6 0 -1.092894 0.870450 0.492869 3 6 0 -2.385808 1.170047 -0.108954 4 6 0 -3.197853 0.198032 -0.588216 5 6 0 -2.793626 -1.186772 -0.513610 6 6 0 -1.613444 -1.540008 0.056539 7 6 0 0.433103 -0.980675 1.252189 8 6 0 -0.269245 1.895106 0.834250 9 1 0 -2.670034 2.216456 -0.181585 10 1 0 -4.150995 0.449728 -1.043763 11 1 0 -3.452696 -1.951513 -0.915555 12 1 0 -1.322945 -2.585277 0.120351 13 1 0 1.065026 -0.317584 1.829722 14 1 0 0.714305 1.755089 1.264976 15 16 0 2.361447 -0.328953 -0.609784 16 8 0 1.780306 0.936454 -1.101652 17 8 0 3.440384 -0.235214 0.389979 18 1 0 -0.583218 2.923909 0.684293 19 1 0 0.663306 -2.039544 1.320193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069369 0.5721189 0.5167022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.4422135754 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= 4.78D-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\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004172 0.001190 0.000385 Ang= 0.50 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) = -858.200926253 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481710 -0.000886729 0.000559138 2 6 -0.000232103 0.000326338 -0.000031245 3 6 -0.000121245 0.000051122 -0.000016178 4 6 -0.000276743 -0.000249892 -0.000059185 5 6 -0.000158332 -0.000103566 -0.000052342 6 6 0.000343363 0.000165110 0.000144677 7 6 0.001331730 0.000939253 0.000206204 8 6 0.000255196 -0.000141818 -0.000643239 9 1 0.000083576 0.000037723 -0.000035743 10 1 0.000104944 -0.000053266 0.000031285 11 1 0.000078213 0.000067802 0.000015665 12 1 0.000123877 -0.000115733 0.000000256 13 1 -0.000171117 -0.000168389 -0.000370665 14 1 0.000059432 0.000074709 0.000368882 15 16 0.000157649 0.001384727 -0.000345384 16 8 0.000250809 -0.000650903 0.000031426 17 8 -0.000510022 -0.000444142 0.000358000 18 1 -0.000124660 -0.000052215 0.000229841 19 1 0.000287144 -0.000180130 -0.000391392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481710 RMS 0.000437217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366999 RMS 0.000323390 Search for a local minimum. Step number 53 out of a maximum of 102 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 49 51 52 53 DE= 1.69D-05 DEPred=-1.26D-04 R=-1.35D-01 Trust test=-1.35D-01 RLast= 1.65D-01 DXMaxT set to 3.19D-01 ITU= -1 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 1 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00120 0.00241 0.01016 0.01055 Eigenvalues --- 0.01571 0.01589 0.01722 0.01796 0.01951 Eigenvalues --- 0.02041 0.02052 0.02070 0.02173 0.02270 Eigenvalues --- 0.02355 0.02635 0.02823 0.03582 0.04931 Eigenvalues --- 0.06565 0.14700 0.15835 0.15911 0.15989 Eigenvalues --- 0.15999 0.16065 0.17685 0.21950 0.22570 Eigenvalues --- 0.22626 0.24444 0.30056 0.32009 0.33892 Eigenvalues --- 0.34635 0.34775 0.34801 0.34910 0.34914 Eigenvalues --- 0.35447 0.35802 0.36066 0.36802 0.39953 Eigenvalues --- 0.50217 0.53238 0.54703 0.58343 0.63352 Eigenvalues --- 0.99429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 RFO step: Lambda=-3.48945798D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42051 0.43569 0.14380 Iteration 1 RMS(Cart)= 0.03313531 RMS(Int)= 0.00096673 Iteration 2 RMS(Cart)= 0.00124357 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80736 0.00025 0.00079 0.00091 0.00171 2.80907 R2 2.74181 0.00029 0.00000 0.00208 0.00208 2.74389 R3 2.58801 -0.00137 -0.00177 -0.00116 -0.00294 2.58507 R4 2.75380 -0.00009 -0.00150 0.00147 -0.00003 2.75377 R5 2.56673 -0.00015 0.00228 -0.00324 -0.00095 2.56578 R6 2.55911 0.00004 0.00071 -0.00103 -0.00032 2.55880 R7 2.05366 0.00005 0.00016 0.00003 0.00019 2.05385 R8 2.72975 -0.00018 -0.00107 0.00135 0.00028 2.73003 R9 2.05221 0.00007 0.00016 0.00007 0.00022 2.05243 R10 2.56521 -0.00031 -0.00036 -0.00057 -0.00093 2.56428 R11 2.05343 0.00003 0.00010 0.00002 0.00012 2.05355 R12 2.05368 0.00010 0.00035 -0.00011 0.00024 2.05392 R13 2.04629 0.00034 0.00161 0.00004 0.00163 2.04791 R14 2.05174 0.00008 0.00022 0.00006 0.00028 2.05202 R15 2.04624 -0.00021 0.00038 -0.00106 -0.00067 2.04556 R16 2.05234 -0.00010 -0.00114 0.00077 -0.00036 2.05197 R17 6.17486 0.00047 -0.00158 -0.00169 -0.00322 6.17164 R18 5.14320 -0.00029 -0.04894 0.02178 -0.02722 5.11598 R19 2.79073 -0.00083 -0.00070 -0.00020 -0.00090 2.78983 R20 2.78529 0.00026 -0.00046 -0.00006 -0.00052 2.78477 A1 2.04267 0.00006 0.00087 -0.00100 -0.00012 2.04255 A2 2.15650 -0.00024 0.00143 -0.00132 0.00009 2.15660 A3 2.08369 0.00018 -0.00225 0.00242 0.00017 2.08387 A4 2.05247 -0.00014 -0.00061 0.00045 -0.00016 2.05232 A5 2.15024 0.00013 -0.00120 0.00044 -0.00073 2.14950 A6 2.07913 0.00002 0.00208 -0.00103 0.00106 2.08019 A7 2.13011 -0.00007 0.00011 -0.00004 0.00006 2.13017 A8 2.04609 0.00010 -0.00003 0.00028 0.00024 2.04633 A9 2.10672 -0.00002 -0.00006 -0.00021 -0.00027 2.10646 A10 2.09672 0.00024 0.00057 0.00031 0.00088 2.09760 A11 2.10411 -0.00002 0.00064 -0.00037 0.00026 2.10437 A12 2.08226 -0.00022 -0.00120 0.00007 -0.00112 2.08114 A13 2.11116 -0.00003 -0.00006 -0.00013 -0.00019 2.11097 A14 2.07813 -0.00009 -0.00065 -0.00014 -0.00078 2.07734 A15 2.09387 0.00012 0.00071 0.00026 0.00097 2.09485 A16 2.12958 -0.00006 -0.00045 0.00061 0.00016 2.12973 A17 2.05024 0.00014 0.00090 -0.00070 0.00019 2.05044 A18 2.10290 -0.00008 -0.00043 0.00010 -0.00032 2.10258 A19 2.14196 0.00037 0.00499 -0.00189 0.00306 2.14501 A20 2.10148 -0.00018 -0.00082 0.00027 -0.00053 2.10095 A21 2.02647 -0.00018 -0.00519 0.00271 -0.00243 2.02404 A22 2.15704 -0.00001 -0.00112 -0.00063 -0.00170 2.15535 A23 2.09973 0.00003 0.00085 0.00006 0.00094 2.10068 A24 2.02640 -0.00001 0.00014 0.00056 0.00074 2.02714 A25 1.45483 -0.00020 0.00414 0.00421 0.00835 1.46317 A26 1.61958 -0.00059 -0.00683 -0.00186 -0.00879 1.61079 A27 2.04821 0.00128 0.00239 0.00221 0.00460 2.05282 A28 0.72216 -0.00015 0.00191 -0.00279 -0.00091 0.72125 A29 0.99858 0.00092 0.02514 0.00721 0.03234 1.03091 A30 1.69335 0.00073 0.03143 0.00664 0.03808 1.73143 D1 0.09404 -0.00007 -0.00564 -0.00271 -0.00836 0.08568 D2 -2.99121 -0.00017 -0.01212 0.00001 -0.01214 -3.00335 D3 -3.07464 0.00013 -0.00316 0.00194 -0.00123 -3.07587 D4 0.12329 0.00003 -0.00964 0.00466 -0.00501 0.11828 D5 -0.07745 0.00009 0.00507 0.00208 0.00716 -0.07029 D6 3.09693 0.00012 0.00424 0.00184 0.00608 3.10302 D7 3.09006 -0.00011 0.00265 -0.00231 0.00033 3.09039 D8 -0.01875 -0.00007 0.00182 -0.00255 -0.00074 -0.01949 D9 0.19183 -0.00038 -0.00513 -0.00781 -0.01299 0.17884 D10 -3.13098 -0.00030 -0.01236 -0.00019 -0.01260 3.13960 D11 -2.97745 -0.00017 -0.00256 -0.00311 -0.00570 -2.98316 D12 -0.01709 -0.00009 -0.00979 0.00451 -0.00531 -0.02240 D13 -0.05822 0.00002 0.00294 0.00181 0.00476 -0.05345 D14 3.10744 -0.00004 0.00239 0.00050 0.00290 3.11033 D15 3.02942 0.00012 0.00906 -0.00074 0.00833 3.03774 D16 -0.08812 0.00006 0.00851 -0.00205 0.00646 -0.08166 D17 -0.03291 0.00026 0.01689 -0.00831 0.00856 -0.02435 D18 3.11278 -0.00008 0.00095 -0.00364 -0.00271 3.11007 D19 -3.11735 0.00016 0.01039 -0.00561 0.00476 -3.11259 D20 0.02834 -0.00018 -0.00555 -0.00094 -0.00651 0.02183 D21 -0.00061 0.00003 0.00079 -0.00022 0.00057 -0.00004 D22 -3.12762 -0.00003 0.00003 -0.00099 -0.00096 -3.12858 D23 3.11610 0.00009 0.00136 0.00114 0.00250 3.11860 D24 -0.01091 0.00003 0.00060 0.00038 0.00098 -0.00993 D25 0.02201 -0.00001 -0.00162 -0.00054 -0.00217 0.01985 D26 -3.12734 -0.00005 -0.00185 -0.00042 -0.00227 -3.12962 D27 -3.13398 0.00005 -0.00086 0.00021 -0.00065 -3.13463 D28 -0.00015 0.00001 -0.00109 0.00033 -0.00076 -0.00091 D29 0.01957 -0.00004 -0.00148 -0.00043 -0.00191 0.01766 D30 3.12741 -0.00007 -0.00061 -0.00019 -0.00080 3.12661 D31 -3.11419 0.00000 -0.00124 -0.00054 -0.00179 -3.11598 D32 -0.00635 -0.00003 -0.00037 -0.00031 -0.00068 -0.00703 D33 -1.23535 0.00059 0.02036 0.00055 0.02080 -1.21454 D34 2.08023 0.00052 0.02692 -0.00655 0.02028 2.10051 D35 1.28455 -0.00014 -0.00215 0.00473 0.00252 1.28706 D36 -1.86098 0.00019 0.01316 0.00024 0.01335 -1.84764 D37 2.10194 0.00020 -0.00177 -0.00065 -0.00255 2.09939 D38 -1.35344 0.00009 0.02923 0.01254 0.04181 -1.31163 D39 -1.94973 0.00005 -0.00338 -0.00214 -0.00552 -1.95526 D40 -2.21426 -0.00023 0.01823 0.00739 0.02559 -2.18867 D41 -1.33416 -0.00071 -0.02342 -0.00862 -0.03207 -1.36623 D42 -1.12712 -0.00066 -0.04246 -0.01766 -0.06010 -1.18722 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.223418 0.001800 NO RMS Displacement 0.033399 0.001200 NO Predicted change in Energy=-9.455945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846900 -0.688294 -0.683897 2 6 0 0.967578 0.767292 -0.960256 3 6 0 2.181200 1.440312 -0.515627 4 6 0 3.146784 0.794990 0.180561 5 6 0 2.995203 -0.604248 0.506495 6 6 0 1.901550 -1.299866 0.104774 7 6 0 -0.202564 -1.454753 -1.111078 8 6 0 -0.016526 1.495873 -1.546946 9 1 0 2.276864 2.497956 -0.746889 10 1 0 4.036510 1.323250 0.510622 11 1 0 3.776568 -1.100654 1.075657 12 1 0 1.802057 -2.355779 0.342417 13 1 0 -0.943056 -1.097854 -1.817279 14 1 0 -0.955840 1.072751 -1.879188 15 16 0 -2.197082 -0.616340 0.649358 16 8 0 -1.865288 0.822179 0.658404 17 8 0 -3.323132 -1.052389 -0.195321 18 1 0 0.108547 2.563428 -1.701118 19 1 0 -0.237317 -2.515415 -0.881009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486495 0.000000 3 C 2.517863 1.457233 0.000000 4 C 2.869997 2.459913 1.354057 0.000000 5 C 2.457499 2.853725 2.426429 1.444672 0.000000 6 C 1.452002 2.505941 2.823416 2.438190 1.356960 7 C 1.367961 2.515843 3.797143 4.236485 3.683153 8 C 2.502188 1.357754 2.428313 3.671791 4.206856 9 H 3.492986 2.180585 1.086851 2.125327 3.422083 10 H 3.955603 3.448321 2.123456 1.086099 2.190795 11 H 3.442241 3.940126 3.396158 2.188901 1.086690 12 H 2.178567 3.485239 3.910281 3.429553 2.125649 13 H 2.157832 2.804243 4.230551 4.929606 4.599289 14 H 2.789243 2.153434 3.440265 4.599048 4.910657 15 S 3.323939 3.810560 4.975576 5.546938 5.194264 16 O 3.382198 3.263158 4.258462 5.034872 5.067755 17 O 4.214313 4.722981 6.050935 6.738984 6.372969 18 H 3.486201 2.124362 2.638687 3.987352 4.820841 19 H 2.133718 3.497744 4.650860 4.851582 4.003363 6 7 8 9 10 6 C 0.000000 7 C 2.435074 0.000000 8 C 3.771387 2.988442 0.000000 9 H 3.910197 4.680182 2.627527 0.000000 10 H 3.406392 5.321368 4.548680 2.461224 0.000000 11 H 2.120847 4.554195 5.292217 4.303577 2.502427 12 H 1.086888 2.634958 4.659631 4.997076 4.307706 13 H 3.439024 1.083709 2.767482 4.944033 6.006409 14 H 4.210713 2.746943 1.082464 3.709944 5.540533 15 S 4.190771 2.789296 3.747002 5.627125 6.529849 16 O 4.358745 3.328684 2.955563 4.684068 5.924874 17 O 5.239141 3.276957 4.387958 6.653505 7.765716 18 H 4.626138 4.073170 1.085856 2.369903 4.675332 19 H 2.650298 1.085883 4.072180 5.610078 5.910802 11 12 13 14 15 11 H 0.000000 12 H 2.451872 0.000000 13 H 5.535697 3.712454 0.000000 14 H 5.987528 4.929133 2.171525 0.000000 15 S 6.008393 4.371838 2.808689 3.284396 0.000000 16 O 5.975109 4.862991 3.265891 2.707260 1.476316 17 O 7.212728 5.315594 2.880551 3.599403 1.473638 18 H 5.881356 5.589509 3.811082 1.840311 4.577290 19 H 4.684161 2.383548 1.839605 3.793095 3.128767 16 17 18 19 16 O 0.000000 17 O 2.523522 0.000000 18 H 3.534871 5.207492 0.000000 19 H 4.019902 3.483226 5.156243 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 -0.716899 -0.556166 0.653631 2 6 0 -1.099999 0.871592 0.497387 3 6 0 -2.381748 1.161399 -0.132424 4 6 0 -3.179982 0.182730 -0.620787 5 6 0 -2.773121 -1.200358 -0.528009 6 6 0 -1.602960 -1.545203 0.066252 7 6 0 0.420343 -0.968537 1.292339 8 6 0 -0.291187 1.901137 0.857046 9 1 0 -2.669779 2.205982 -0.216857 10 1 0 -4.125344 0.426881 -1.096488 11 1 0 -3.423111 -1.969641 -0.936190 12 1 0 -1.311075 -2.589265 0.144108 13 1 0 1.045703 -0.299384 1.871635 14 1 0 0.684913 1.765606 1.304916 15 16 0 2.344494 -0.315951 -0.618667 16 8 0 1.773702 0.977090 -1.044986 17 8 0 3.475851 -0.285329 0.325104 18 1 0 -0.605227 2.927992 0.695702 19 1 0 0.648906 -2.026609 1.378285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880391 0.5732049 0.5172361 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.0605385878 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001753 0.000429 -0.001139 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) = -858.201017988 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 -0.000297402 -0.000205350 0.000134606 2 6 -0.000069259 -0.000042013 0.000067061 3 6 -0.000112934 0.000087861 -0.000103672 4 6 -0.000042607 -0.000152169 0.000043836 5 6 -0.000050268 0.000047631 -0.000044993 6 6 -0.000036255 0.000016074 -0.000006637 7 6 0.000403505 0.000087943 -0.000089914 8 6 0.000095971 0.000092082 -0.000079606 9 1 0.000031979 -0.000016237 -0.000015579 10 1 0.000018876 -0.000011224 -0.000007714 11 1 -0.000000751 0.000007610 -0.000013243 12 1 0.000024861 -0.000029883 0.000003230 13 1 -0.000071480 0.000036324 0.000114093 14 1 -0.000027621 0.000072173 -0.000002176 15 16 0.000056347 0.000436786 0.000066244 16 8 0.000017268 -0.000368632 -0.000045193 17 8 0.000044865 -0.000075627 -0.000070467 18 1 -0.000030531 0.000023972 0.000024873 19 1 0.000045435 -0.000007320 0.000025252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436786 RMS 0.000119385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414361 RMS 0.000082690 Search for a local minimum. Step number 54 out of a maximum of 102 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 49 51 52 53 54 DE= -9.17D-05 DEPred=-9.46D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.3654D-01 3.3687D-01 Trust test= 9.70D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 -1 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 0 ITU= 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00131 0.00275 0.01060 0.01156 Eigenvalues --- 0.01574 0.01614 0.01731 0.01764 0.01895 Eigenvalues --- 0.02045 0.02052 0.02078 0.02175 0.02278 Eigenvalues --- 0.02369 0.02610 0.02804 0.03676 0.05000 Eigenvalues --- 0.06957 0.14660 0.15845 0.15909 0.15952 Eigenvalues --- 0.16000 0.16067 0.17704 0.21950 0.22550 Eigenvalues --- 0.22830 0.24360 0.29896 0.32216 0.33945 Eigenvalues --- 0.34636 0.34775 0.34825 0.34913 0.34918 Eigenvalues --- 0.35482 0.35765 0.36069 0.36839 0.39464 Eigenvalues --- 0.50500 0.53242 0.54623 0.56894 0.63700 Eigenvalues --- 0.99297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 RFO step: Lambda=-1.59598701D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80092 0.06600 0.10707 0.02602 Iteration 1 RMS(Cart)= 0.00377202 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80907 0.00012 -0.00022 0.00055 0.00032 2.80939 R2 2.74389 -0.00008 -0.00044 0.00035 -0.00010 2.74379 R3 2.58507 -0.00041 0.00016 -0.00057 -0.00041 2.58466 R4 2.75377 -0.00009 -0.00034 0.00016 -0.00018 2.75359 R5 2.56578 0.00003 0.00073 -0.00029 0.00044 2.56623 R6 2.55880 0.00005 0.00023 -0.00010 0.00014 2.55894 R7 2.05385 -0.00001 0.00000 0.00003 0.00002 2.05387 R8 2.73003 -0.00009 -0.00031 -0.00010 -0.00041 2.72963 R9 2.05243 0.00001 -0.00001 0.00003 0.00001 2.05244 R10 2.56428 -0.00010 0.00011 -0.00035 -0.00024 2.56404 R11 2.05355 -0.00001 0.00000 -0.00002 -0.00003 2.05352 R12 2.05392 0.00003 0.00003 0.00010 0.00013 2.05405 R13 2.04791 -0.00001 0.00001 0.00016 0.00016 2.04808 R14 2.05202 0.00001 0.00000 -0.00005 -0.00005 2.05197 R15 2.04556 -0.00004 0.00026 -0.00019 0.00008 2.04564 R16 2.05197 0.00002 -0.00018 0.00006 -0.00011 2.05186 R17 6.17164 -0.00003 0.00088 -0.01615 -0.01526 6.15638 R18 5.11598 -0.00003 -0.00543 -0.00259 -0.00804 5.10794 R19 2.78983 -0.00037 0.00000 -0.00059 -0.00059 2.78924 R20 2.78477 0.00003 0.00002 -0.00013 -0.00010 2.78467 A1 2.04255 0.00006 0.00025 -0.00002 0.00023 2.04278 A2 2.15660 0.00006 0.00027 0.00041 0.00067 2.15727 A3 2.08387 -0.00012 -0.00054 -0.00032 -0.00085 2.08302 A4 2.05232 -0.00005 -0.00011 -0.00034 -0.00046 2.05186 A5 2.14950 0.00015 -0.00007 0.00170 0.00163 2.15114 A6 2.08019 -0.00010 0.00021 -0.00125 -0.00104 2.07915 A7 2.13017 -0.00005 0.00001 0.00027 0.00028 2.13046 A8 2.04633 0.00005 -0.00006 0.00007 0.00001 2.04634 A9 2.10646 0.00000 0.00005 -0.00030 -0.00025 2.10621 A10 2.09760 0.00006 -0.00005 0.00019 0.00014 2.09773 A11 2.10437 -0.00002 0.00009 -0.00018 -0.00009 2.10428 A12 2.08114 -0.00004 -0.00004 0.00001 -0.00003 2.08111 A13 2.11097 0.00002 0.00002 -0.00022 -0.00020 2.11076 A14 2.07734 -0.00002 0.00002 0.00017 0.00018 2.07753 A15 2.09485 0.00000 -0.00003 0.00005 0.00002 2.09487 A16 2.12973 -0.00004 -0.00014 0.00035 0.00020 2.12994 A17 2.05044 0.00004 0.00016 -0.00014 0.00003 2.05046 A18 2.10258 0.00000 -0.00002 -0.00021 -0.00023 2.10234 A19 2.14501 0.00002 0.00049 0.00006 0.00052 2.14554 A20 2.10095 -0.00005 -0.00008 -0.00024 -0.00031 2.10064 A21 2.02404 0.00004 -0.00066 0.00111 0.00046 2.02450 A22 2.15535 -0.00011 0.00018 0.00091 0.00112 2.15646 A23 2.10068 0.00008 -0.00004 -0.00045 -0.00049 2.10019 A24 2.02714 0.00004 -0.00017 -0.00046 -0.00064 2.02651 A25 1.46317 -0.00001 -0.00113 0.00762 0.00649 1.46966 A26 1.61079 -0.00010 -0.00041 -0.00352 -0.00394 1.60685 A27 2.05282 0.00016 -0.00042 0.00103 0.00061 2.05343 A28 0.72125 0.00011 0.00058 0.00264 0.00322 0.72447 A29 1.03091 -0.00011 -0.00099 0.00180 0.00077 1.03169 A30 1.73143 0.00000 -0.00080 0.00486 0.00409 1.73551 D1 0.08568 0.00001 0.00040 -0.00311 -0.00271 0.08297 D2 -3.00335 -0.00001 -0.00028 -0.00546 -0.00575 -3.00910 D3 -3.07587 0.00004 -0.00050 0.00103 0.00053 -3.07534 D4 0.11828 0.00002 -0.00118 -0.00133 -0.00251 0.11577 D5 -0.07029 0.00000 -0.00030 0.00246 0.00216 -0.06813 D6 3.10302 0.00002 -0.00025 0.00249 0.00224 3.10525 D7 3.09039 -0.00003 0.00055 -0.00151 -0.00095 3.08944 D8 -0.01949 -0.00001 0.00060 -0.00147 -0.00088 -0.02036 D9 0.17884 -0.00008 0.00155 -0.00920 -0.00766 0.17118 D10 3.13960 0.00001 -0.00023 -0.00275 -0.00298 3.13662 D11 -2.98316 -0.00005 0.00064 -0.00497 -0.00434 -2.98749 D12 -0.02240 0.00004 -0.00113 0.00148 0.00034 -0.02206 D13 -0.05345 -0.00001 -0.00028 0.00202 0.00174 -0.05171 D14 3.11033 -0.00002 -0.00005 -0.00001 -0.00006 3.11028 D15 3.03774 0.00002 0.00037 0.00438 0.00474 3.04249 D16 -0.08166 0.00000 0.00060 0.00234 0.00294 -0.07872 D17 -0.02435 0.00000 0.00205 -0.00096 0.00109 -0.02326 D18 3.11007 -0.00004 0.00076 -0.00110 -0.00034 3.10973 D19 -3.11259 -0.00002 0.00137 -0.00338 -0.00202 -3.11460 D20 0.02183 -0.00007 0.00008 -0.00352 -0.00345 0.01839 D21 -0.00004 0.00001 0.00005 -0.00011 -0.00006 -0.00011 D22 -3.12858 -0.00001 0.00018 -0.00153 -0.00135 -3.12993 D23 3.11860 0.00003 -0.00019 0.00200 0.00181 3.12041 D24 -0.00993 0.00001 -0.00006 0.00058 0.00052 -0.00941 D25 0.01985 0.00000 0.00007 -0.00066 -0.00060 0.01925 D26 -3.12962 -0.00001 0.00003 -0.00119 -0.00116 -3.13078 D27 -3.13463 0.00002 -0.00005 0.00073 0.00068 -3.13396 D28 -0.00091 0.00001 -0.00010 0.00020 0.00011 -0.00081 D29 0.01766 0.00000 0.00006 -0.00058 -0.00053 0.01713 D30 3.12661 -0.00002 0.00001 -0.00062 -0.00060 3.12600 D31 -3.11598 0.00001 0.00010 -0.00005 0.00004 -3.11594 D32 -0.00703 -0.00001 0.00006 -0.00009 -0.00003 -0.00706 D33 -1.21454 0.00015 0.00064 0.00834 0.00896 -1.20558 D34 2.10051 0.00007 0.00229 0.00228 0.00455 2.10506 D35 1.28706 -0.00008 -0.00109 0.00038 -0.00071 1.28635 D36 -1.84764 -0.00004 0.00015 0.00052 0.00066 -1.84698 D37 2.09939 0.00001 0.00058 -0.00334 -0.00280 2.09660 D38 -1.31163 0.00005 -0.00164 0.00011 -0.00150 -1.31313 D39 -1.95526 0.00006 0.00046 0.00058 0.00106 -1.95419 D40 -2.18867 0.00011 -0.00116 0.00311 0.00191 -2.18676 D41 -1.36623 0.00012 0.00073 0.00655 0.00729 -1.35894 D42 -1.18722 0.00011 0.00226 0.00498 0.00722 -1.17999 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013073 0.001800 NO RMS Displacement 0.003768 0.001200 NO Predicted change in Energy=-4.044538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845521 -0.689077 -0.681853 2 6 0 0.965038 0.766831 -0.957938 3 6 0 2.178167 1.440161 -0.512748 4 6 0 3.145007 0.794777 0.181781 5 6 0 2.995479 -0.604972 0.505507 6 6 0 1.902136 -1.300893 0.103899 7 6 0 -0.202381 -1.457069 -1.109416 8 6 0 -0.017138 1.495943 -1.547734 9 1 0 2.273463 2.497936 -0.743615 10 1 0 4.034843 1.323336 0.511090 11 1 0 3.778265 -1.101720 1.072388 12 1 0 1.804448 -2.357518 0.339440 13 1 0 -0.947223 -1.099531 -1.810835 14 1 0 -0.956102 1.074328 -1.883007 15 16 0 -2.195663 -0.610622 0.650302 16 8 0 -1.862497 0.827287 0.651486 17 8 0 -3.317297 -1.052069 -0.197348 18 1 0 0.108883 2.563551 -1.700330 19 1 0 -0.233994 -2.518243 -0.881389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486666 0.000000 3 C 2.517577 1.457138 0.000000 4 C 2.869725 2.460082 1.354130 0.000000 5 C 2.457482 2.854156 2.426399 1.444456 0.000000 6 C 1.451951 2.506219 2.823088 2.437750 1.356832 7 C 1.367743 2.516256 3.796968 4.235918 3.682439 8 C 2.503646 1.357988 2.427688 3.671786 4.207791 9 H 3.492834 2.180513 1.086862 2.125252 3.421937 10 H 3.955338 3.448398 2.123474 1.086107 2.190589 11 H 3.442182 3.940552 3.396193 2.188812 1.086677 12 H 2.178595 3.485592 3.910020 3.429128 2.125453 13 H 2.158009 2.804902 4.231208 4.930037 4.599448 14 H 2.792529 2.154318 3.440216 4.600064 4.913252 15 S 3.321082 3.804450 4.968780 5.542329 5.193163 16 O 3.377945 3.254052 4.249473 5.029589 5.066814 17 O 4.206609 4.714370 6.042418 6.731712 6.367499 18 H 3.487050 2.124229 2.637099 3.986094 4.820548 19 H 2.133311 3.497892 4.650094 4.850163 4.001698 6 7 8 9 10 6 C 0.000000 7 C 2.434239 0.000000 8 C 3.772771 2.991106 0.000000 9 H 3.909894 4.680351 2.626300 0.000000 10 H 3.405998 5.320786 4.548308 2.460982 0.000000 11 H 2.120730 4.553250 5.293200 4.303466 2.502356 12 H 1.086958 2.633886 4.661412 4.996841 4.307298 13 H 3.438837 1.083795 2.769614 4.945053 6.006879 14 H 4.214143 2.752183 1.082507 3.708769 5.541051 15 S 4.191299 2.790385 3.743654 5.619539 6.525242 16 O 4.359067 3.327919 2.947714 4.673707 5.919831 17 O 5.234038 3.270871 4.382575 6.645115 7.758763 18 H 4.626546 4.075714 1.085796 2.367491 4.673508 19 H 2.648733 1.085857 4.074890 5.609668 5.909289 11 12 13 14 15 11 H 0.000000 12 H 2.451570 0.000000 13 H 5.535631 3.711860 0.000000 14 H 5.990307 4.933303 2.175075 0.000000 15 S 6.008922 4.375976 2.802646 3.285303 0.000000 16 O 5.976321 4.866913 3.257818 2.703005 1.476003 17 O 7.208446 5.312684 2.867551 3.596978 1.473584 18 H 5.881031 5.590395 3.813887 1.839932 4.572939 19 H 4.682094 2.381492 1.839920 3.798848 3.135799 16 17 18 19 16 O 0.000000 17 O 2.523677 0.000000 18 H 3.525902 5.202920 0.000000 19 H 4.024214 3.482001 5.158765 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 -0.715063 -0.558854 0.651096 2 6 0 -1.095500 0.870112 0.497810 3 6 0 -2.376659 1.162989 -0.131559 4 6 0 -3.177477 0.186491 -0.620240 5 6 0 -2.774210 -1.197489 -0.528428 6 6 0 -1.604493 -1.545346 0.064659 7 6 0 0.420620 -0.975547 1.289307 8 6 0 -0.287581 1.898968 0.862303 9 1 0 -2.663177 2.208161 -0.213986 10 1 0 -4.122922 0.433238 -1.094455 11 1 0 -3.426674 -1.965066 -0.935836 12 1 0 -1.315540 -2.590314 0.142298 13 1 0 1.051375 -0.308347 1.865158 14 1 0 0.687732 1.763549 1.312022 15 16 0 2.342268 -0.313321 -0.622491 16 8 0 1.771085 0.982690 -1.038050 17 8 0 3.470359 -0.291124 0.325332 18 1 0 -0.601364 2.925972 0.701814 19 1 0 0.644895 -2.034536 1.374901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871075 0.5743420 0.5179655 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2820141725 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001530 -0.000152 0.000339 Ang= -0.18 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) = -858.201019984 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103621 -0.000118466 -0.000169040 2 6 -0.000089035 0.000016477 -0.000062254 3 6 0.000005118 0.000075885 -0.000027750 4 6 -0.000019295 -0.000004524 -0.000012104 5 6 -0.000006821 0.000005303 -0.000009324 6 6 -0.000007308 -0.000080991 0.000042863 7 6 0.000095633 0.000271342 0.000000483 8 6 0.000064220 -0.000132193 0.000101304 9 1 0.000005013 -0.000016453 0.000018455 10 1 0.000006202 0.000001082 0.000005761 11 1 0.000003666 0.000013866 0.000004663 12 1 -0.000007171 0.000020892 0.000000731 13 1 0.000094862 -0.000040593 0.000031838 14 1 0.000036472 -0.000029568 -0.000011543 15 16 0.000098066 -0.000045448 0.000089961 16 8 -0.000029664 0.000006161 -0.000003790 17 8 -0.000106400 0.000007703 -0.000055700 18 1 0.000001700 0.000059547 -0.000002524 19 1 -0.000041636 -0.000010021 0.000057970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271342 RMS 0.000066902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222834 RMS 0.000042829 Search for a local minimum. Step number 55 out of a maximum of 102 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 49 51 52 53 54 55 DE= -2.00D-06 DEPred=-4.04D-06 R= 4.93D-01 Trust test= 4.93D-01 RLast= 2.86D-02 DXMaxT set to 3.37D-01 ITU= 0 1 -1 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 0 ITU= 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00133 0.00291 0.01041 0.01430 Eigenvalues --- 0.01564 0.01630 0.01748 0.01814 0.01968 Eigenvalues --- 0.02049 0.02051 0.02125 0.02181 0.02325 Eigenvalues --- 0.02375 0.02603 0.02741 0.03760 0.04978 Eigenvalues --- 0.07189 0.14738 0.15823 0.15872 0.15927 Eigenvalues --- 0.16000 0.16075 0.18066 0.21915 0.22355 Eigenvalues --- 0.22808 0.24373 0.29854 0.32434 0.33985 Eigenvalues --- 0.34717 0.34780 0.34909 0.34910 0.35051 Eigenvalues --- 0.35528 0.35739 0.36066 0.36783 0.39775 Eigenvalues --- 0.50709 0.53092 0.53271 0.55534 0.64265 Eigenvalues --- 0.98937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-3.99366216D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71491 0.32355 -0.01072 -0.01450 -0.01325 Iteration 1 RMS(Cart)= 0.00284911 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80939 -0.00004 -0.00012 -0.00003 -0.00015 2.80924 R2 2.74379 0.00002 0.00008 -0.00010 -0.00002 2.74377 R3 2.58466 -0.00022 0.00008 -0.00063 -0.00055 2.58411 R4 2.75359 0.00001 0.00012 -0.00013 -0.00001 2.75358 R5 2.56623 -0.00016 -0.00026 0.00002 -0.00024 2.56599 R6 2.55894 0.00000 -0.00008 0.00009 0.00002 2.55895 R7 2.05387 -0.00002 -0.00001 -0.00005 -0.00006 2.05381 R8 2.72963 0.00002 0.00017 -0.00013 0.00005 2.72967 R9 2.05244 0.00001 -0.00001 0.00003 0.00003 2.05247 R10 2.56404 0.00002 0.00006 -0.00004 0.00001 2.56406 R11 2.05352 0.00000 0.00000 -0.00001 0.00000 2.05352 R12 2.05405 -0.00002 -0.00005 0.00001 -0.00004 2.05402 R13 2.04808 -0.00010 -0.00009 -0.00011 -0.00019 2.04788 R14 2.05197 0.00002 0.00002 0.00006 0.00008 2.05205 R15 2.04564 -0.00002 -0.00003 0.00005 0.00002 2.04566 R16 2.05186 0.00006 0.00008 0.00005 0.00014 2.05199 R17 6.15638 -0.00002 0.00485 0.00313 0.00797 6.16435 R18 5.10794 0.00003 0.00394 0.00209 0.00603 5.11397 R19 2.78924 0.00004 0.00015 -0.00029 -0.00013 2.78911 R20 2.78467 0.00011 0.00005 0.00010 0.00015 2.78482 A1 2.04278 0.00002 -0.00009 0.00022 0.00013 2.04291 A2 2.15727 -0.00003 -0.00029 -0.00013 -0.00043 2.15684 A3 2.08302 0.00001 0.00037 -0.00009 0.00028 2.08330 A4 2.05186 0.00004 0.00015 -0.00002 0.00013 2.05199 A5 2.15114 -0.00004 -0.00038 0.00003 -0.00035 2.15079 A6 2.07915 0.00000 0.00019 0.00000 0.00018 2.07933 A7 2.13046 -0.00004 -0.00008 -0.00029 -0.00037 2.13008 A8 2.04634 0.00003 0.00000 0.00025 0.00025 2.04659 A9 2.10621 0.00001 0.00007 0.00003 0.00010 2.10631 A10 2.09773 0.00002 -0.00004 0.00020 0.00016 2.09789 A11 2.10428 0.00000 0.00000 0.00002 0.00002 2.10430 A12 2.08111 -0.00001 0.00003 -0.00022 -0.00018 2.08093 A13 2.11076 0.00002 0.00005 0.00009 0.00014 2.11090 A14 2.07753 -0.00002 -0.00004 -0.00017 -0.00021 2.07731 A15 2.09487 0.00001 0.00000 0.00008 0.00007 2.09494 A16 2.12994 -0.00004 -0.00004 -0.00034 -0.00037 2.12956 A17 2.05046 0.00002 -0.00005 0.00023 0.00018 2.05064 A18 2.10234 0.00003 0.00008 0.00010 0.00018 2.10252 A19 2.14554 0.00004 -0.00032 0.00025 -0.00007 2.14547 A20 2.10064 -0.00002 0.00011 -0.00005 0.00006 2.10070 A21 2.02450 -0.00002 0.00006 -0.00003 0.00003 2.02453 A22 2.15646 0.00000 -0.00024 -0.00018 -0.00043 2.15603 A23 2.10019 0.00000 0.00010 0.00019 0.00029 2.10047 A24 2.02651 0.00000 0.00015 -0.00002 0.00014 2.02665 A25 1.46966 -0.00004 -0.00211 -0.00193 -0.00404 1.46562 A26 1.60685 0.00001 0.00057 0.00127 0.00185 1.60870 A27 2.05343 -0.00011 -0.00016 0.00006 -0.00010 2.05333 A28 0.72447 -0.00007 -0.00108 -0.00026 -0.00134 0.72312 A29 1.03169 0.00008 -0.00048 0.00123 0.00076 1.03245 A30 1.73551 0.00001 -0.00160 0.00101 -0.00060 1.73491 D1 0.08297 0.00002 0.00075 0.00209 0.00284 0.08581 D2 -3.00910 0.00003 0.00183 0.00197 0.00381 -3.00529 D3 -3.07534 -0.00001 -0.00006 0.00179 0.00172 -3.07362 D4 0.11577 0.00001 0.00102 0.00167 0.00270 0.11846 D5 -0.06813 -0.00002 -0.00062 -0.00149 -0.00211 -0.07024 D6 3.10525 -0.00002 -0.00062 -0.00096 -0.00158 3.10367 D7 3.08944 0.00001 0.00017 -0.00120 -0.00104 3.08840 D8 -0.02036 0.00001 0.00016 -0.00067 -0.00051 -0.02087 D9 0.17118 0.00003 0.00206 -0.00013 0.00193 0.17312 D10 3.13662 0.00004 0.00105 0.00105 0.00210 3.13872 D11 -2.98749 0.00001 0.00122 -0.00044 0.00079 -2.98670 D12 -0.02206 0.00001 0.00022 0.00074 0.00096 -0.02110 D13 -0.05171 -0.00001 -0.00046 -0.00145 -0.00191 -0.05362 D14 3.11028 0.00001 0.00000 -0.00108 -0.00108 3.10919 D15 3.04249 -0.00002 -0.00152 -0.00134 -0.00286 3.03963 D16 -0.07872 -0.00001 -0.00106 -0.00097 -0.00203 -0.08075 D17 -0.02326 0.00000 -0.00090 0.00088 -0.00002 -0.02328 D18 3.10973 0.00000 -0.00005 -0.00019 -0.00024 3.10949 D19 -3.11460 0.00002 0.00020 0.00077 0.00097 -3.11363 D20 0.01839 0.00001 0.00105 -0.00030 0.00075 0.01914 D21 -0.00011 -0.00001 -0.00001 0.00012 0.00011 0.00000 D22 -3.12993 0.00001 0.00033 0.00025 0.00058 -3.12935 D23 3.12041 -0.00002 -0.00049 -0.00026 -0.00075 3.11966 D24 -0.00941 -0.00001 -0.00015 -0.00013 -0.00027 -0.00968 D25 0.01925 0.00001 0.00017 0.00058 0.00075 0.02000 D26 -3.13078 0.00001 0.00033 0.00037 0.00070 -3.13008 D27 -3.13396 -0.00001 -0.00016 0.00045 0.00029 -3.13367 D28 -0.00081 0.00000 -0.00001 0.00024 0.00024 -0.00057 D29 0.01713 0.00000 0.00016 0.00016 0.00032 0.01745 D30 3.12600 0.00001 0.00016 -0.00039 -0.00022 3.12578 D31 -3.11594 0.00000 0.00000 0.00037 0.00037 -3.11557 D32 -0.00706 0.00000 0.00000 -0.00018 -0.00017 -0.00724 D33 -1.20558 -0.00007 -0.00263 -0.00093 -0.00355 -1.20913 D34 2.10506 -0.00008 -0.00168 -0.00205 -0.00372 2.10134 D35 1.28635 0.00002 0.00032 -0.00193 -0.00160 1.28475 D36 -1.84698 0.00003 -0.00050 -0.00090 -0.00140 -1.84837 D37 2.09660 0.00001 0.00122 0.00083 0.00206 2.09866 D38 -1.31313 -0.00001 0.00061 0.00119 0.00179 -1.31134 D39 -1.95419 0.00000 -0.00023 0.00058 0.00035 -1.95385 D40 -2.18676 -0.00004 -0.00066 0.00068 0.00003 -2.18673 D41 -1.35894 -0.00003 -0.00244 0.00123 -0.00121 -1.36014 D42 -1.17999 -0.00003 -0.00230 0.00097 -0.00132 -1.18132 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008761 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-8.747051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845601 -0.688276 -0.683077 2 6 0 0.965948 0.767423 -0.959466 3 6 0 2.179687 1.440174 -0.515078 4 6 0 3.145280 0.794523 0.180953 5 6 0 2.993818 -0.604522 0.506924 6 6 0 1.900244 -1.300088 0.105306 7 6 0 -0.202080 -1.455405 -1.111796 8 6 0 -0.016646 1.496856 -1.547875 9 1 0 2.276162 2.497576 -0.747018 10 1 0 4.035516 1.322439 0.510261 11 1 0 3.775524 -1.100965 1.075555 12 1 0 1.801168 -2.356226 0.342352 13 1 0 -0.944691 -1.097970 -1.815471 14 1 0 -0.956215 1.075241 -1.881486 15 16 0 -2.194431 -0.614932 0.651722 16 8 0 -1.862234 0.823122 0.656045 17 8 0 -3.317282 -1.054829 -0.195262 18 1 0 0.109349 2.564484 -1.700857 19 1 0 -0.235765 -2.516186 -0.882051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486585 0.000000 3 C 2.517600 1.457133 0.000000 4 C 2.869453 2.459833 1.354139 0.000000 5 C 2.457225 2.853909 2.426536 1.444481 0.000000 6 C 1.451942 2.506243 2.823473 2.437875 1.356840 7 C 1.367451 2.515643 3.796480 4.235350 3.682122 8 C 2.503227 1.357861 2.427707 3.671497 4.207242 9 H 3.492885 2.180647 1.086831 2.125296 3.422048 10 H 3.955071 3.448245 2.123507 1.086121 2.190507 11 H 3.442027 3.940293 3.396203 2.188698 1.086674 12 H 2.178686 3.485615 3.910386 3.429272 2.125551 13 H 2.157617 2.804100 4.230241 4.929006 4.598790 14 H 2.791544 2.153969 3.440077 4.599426 4.912115 15 S 3.320974 3.807208 4.971700 5.542626 5.190280 16 O 3.377860 3.257544 4.253165 5.030082 5.063758 17 O 4.207365 4.717061 6.045162 6.732484 6.365990 18 H 3.486888 2.124346 2.637507 3.986332 4.820483 19 H 2.133120 3.497456 4.649932 4.849973 4.001740 6 7 8 9 10 6 C 0.000000 7 C 2.434179 0.000000 8 C 3.772316 2.990049 0.000000 9 H 3.910246 4.679829 2.626743 0.000000 10 H 3.406028 5.320217 4.548227 2.461102 0.000000 11 H 2.120780 4.553182 5.292600 4.303412 2.502007 12 H 1.086938 2.634204 4.660863 4.997173 4.307329 13 H 3.438589 1.083692 2.768754 4.944031 6.005820 14 H 4.212943 2.750511 1.082518 3.709220 5.540662 15 S 4.187407 2.790315 3.747082 5.624090 6.525769 16 O 4.355178 3.327620 2.952520 4.679605 5.920644 17 O 5.231928 3.271847 4.385756 6.649107 7.759691 18 H 4.626494 4.074738 1.085868 2.368409 4.674024 19 H 2.648831 1.085898 4.073800 5.609440 5.909097 11 12 13 14 15 11 H 0.000000 12 H 2.451805 0.000000 13 H 5.535203 3.712028 0.000000 14 H 5.989100 4.931895 2.174245 0.000000 15 S 6.004684 4.369512 2.807529 3.287402 0.000000 16 O 5.971802 4.860779 3.262035 2.706197 1.475931 17 O 7.205900 5.308596 2.873347 3.599332 1.473663 18 H 5.880886 5.590201 3.812835 1.840081 4.577196 19 H 4.682469 2.381984 1.839887 3.796877 3.131070 16 17 18 19 16 O 0.000000 17 O 2.523605 0.000000 18 H 3.531922 5.206538 0.000000 19 H 4.020214 3.478935 5.157786 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 -0.714764 -0.555969 0.653379 2 6 0 -1.097896 0.871823 0.496682 3 6 0 -2.379804 1.160923 -0.132900 4 6 0 -3.177775 0.181643 -0.620696 5 6 0 -2.770737 -1.201170 -0.527573 6 6 0 -1.600568 -1.545544 0.066672 7 6 0 0.420849 -0.968388 1.293859 8 6 0 -0.291055 1.902688 0.857390 9 1 0 -2.668877 2.205228 -0.216952 10 1 0 -4.123688 0.425217 -1.095649 11 1 0 -3.420912 -1.970682 -0.934984 12 1 0 -1.308847 -2.589633 0.145491 13 1 0 1.048204 -0.298730 1.870377 14 1 0 0.684994 1.769383 1.306170 15 16 0 2.342530 -0.315283 -0.620940 16 8 0 1.770830 0.978311 -1.043014 17 8 0 3.471261 -0.287646 0.326100 18 1 0 -0.606186 2.928985 0.694553 19 1 0 0.648613 -2.026593 1.380476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8864570 0.5742122 0.5180122 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2510584330 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001558 0.000078 -0.000402 Ang= 0.18 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) = -858.201020648 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000041693 -0.000022426 -0.000001786 2 6 -0.000025086 0.000065338 -0.000056575 3 6 0.000032451 0.000004149 0.000023156 4 6 -0.000006401 0.000035009 -0.000010400 5 6 -0.000001661 -0.000022227 0.000000063 6 6 0.000044176 -0.000012990 0.000014738 7 6 -0.000006582 -0.000026651 -0.000010779 8 6 0.000002398 -0.000050984 0.000036007 9 1 0.000004288 -0.000002548 0.000004281 10 1 0.000000431 0.000001677 -0.000002699 11 1 0.000001074 0.000002149 0.000005855 12 1 -0.000004536 0.000009801 -0.000002506 13 1 -0.000010023 -0.000002548 0.000033448 14 1 0.000014599 0.000005822 0.000006047 15 16 0.000015230 -0.000027163 -0.000047379 16 8 -0.000013737 0.000032530 0.000009596 17 8 -0.000013420 0.000007775 0.000013689 18 1 0.000009531 0.000006752 -0.000003980 19 1 -0.000001040 -0.000003464 -0.000010776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065338 RMS 0.000022132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051023 RMS 0.000014596 Search for a local minimum. Step number 56 out of a maximum of 102 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 49 51 52 53 54 55 56 DE= -6.64D-07 DEPred=-8.75D-07 R= 7.60D-01 Trust test= 7.60D-01 RLast= 1.54D-02 DXMaxT set to 3.37D-01 ITU= 0 0 1 -1 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 0 ITU= 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00131 0.00332 0.01038 0.01410 Eigenvalues --- 0.01523 0.01627 0.01716 0.01800 0.02018 Eigenvalues --- 0.02048 0.02079 0.02128 0.02191 0.02343 Eigenvalues --- 0.02554 0.02626 0.02964 0.04018 0.05087 Eigenvalues --- 0.07191 0.14787 0.15782 0.15852 0.15936 Eigenvalues --- 0.16000 0.16083 0.18331 0.21944 0.22446 Eigenvalues --- 0.22775 0.24354 0.29750 0.32435 0.34041 Eigenvalues --- 0.34677 0.34729 0.34832 0.34911 0.34931 Eigenvalues --- 0.35549 0.35729 0.36037 0.36961 0.39805 Eigenvalues --- 0.49910 0.52560 0.53280 0.55183 0.64139 Eigenvalues --- 0.98763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.06778461D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60412 0.27067 0.14034 -0.00238 -0.01274 Iteration 1 RMS(Cart)= 0.00146904 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80924 0.00005 0.00006 0.00009 0.00015 2.80938 R2 2.74377 0.00004 0.00006 0.00003 0.00009 2.74386 R3 2.58411 0.00003 0.00027 -0.00030 -0.00003 2.58408 R4 2.75358 0.00003 0.00006 0.00007 0.00013 2.75371 R5 2.56599 -0.00004 -0.00003 -0.00009 -0.00012 2.56587 R6 2.55895 -0.00002 -0.00005 -0.00001 -0.00006 2.55889 R7 2.05381 0.00000 0.00002 -0.00004 -0.00002 2.05380 R8 2.72967 0.00002 0.00006 0.00000 0.00006 2.72973 R9 2.05247 0.00000 -0.00001 0.00001 0.00000 2.05247 R10 2.56406 0.00001 0.00002 -0.00002 0.00000 2.56405 R11 2.05352 0.00000 0.00001 0.00000 0.00000 2.05352 R12 2.05402 -0.00001 0.00000 -0.00002 -0.00003 2.05399 R13 2.04788 0.00000 0.00006 -0.00019 -0.00013 2.04776 R14 2.05205 0.00000 -0.00003 0.00004 0.00001 2.05206 R15 2.04566 -0.00001 -0.00006 0.00002 -0.00004 2.04562 R16 2.05199 0.00001 -0.00002 0.00009 0.00007 2.05206 R17 6.16435 -0.00001 -0.00153 -0.00406 -0.00559 6.15876 R18 5.11397 -0.00001 -0.00089 -0.00435 -0.00524 5.10873 R19 2.78911 0.00002 0.00014 -0.00007 0.00007 2.78917 R20 2.78482 0.00000 -0.00006 0.00003 -0.00002 2.78480 A1 2.04291 -0.00002 -0.00011 0.00005 -0.00006 2.04285 A2 2.15684 0.00001 0.00007 -0.00004 0.00004 2.15688 A3 2.08330 0.00002 0.00004 -0.00001 0.00003 2.08332 A4 2.05199 0.00000 0.00002 -0.00001 0.00001 2.05200 A5 2.15079 0.00000 -0.00008 0.00016 0.00008 2.15087 A6 2.07933 0.00000 0.00005 -0.00015 -0.00009 2.07924 A7 2.13008 0.00001 0.00011 -0.00010 0.00002 2.13010 A8 2.04659 0.00000 -0.00009 0.00012 0.00002 2.04662 A9 2.10631 -0.00001 -0.00002 -0.00002 -0.00004 2.10627 A10 2.09789 0.00000 -0.00007 0.00007 -0.00001 2.09789 A11 2.10430 0.00000 -0.00001 -0.00001 -0.00001 2.10429 A12 2.08093 0.00000 0.00008 -0.00006 0.00002 2.08094 A13 2.11090 0.00000 -0.00003 0.00006 0.00003 2.11093 A14 2.07731 -0.00001 0.00006 -0.00009 -0.00003 2.07728 A15 2.09494 0.00000 -0.00003 0.00003 0.00000 2.09494 A16 2.12956 0.00001 0.00014 -0.00011 0.00003 2.12959 A17 2.05064 -0.00001 -0.00009 0.00004 -0.00005 2.05059 A18 2.10252 0.00000 -0.00004 0.00007 0.00003 2.10255 A19 2.14547 -0.00002 -0.00008 0.00003 -0.00005 2.14542 A20 2.10070 0.00002 0.00002 -0.00001 0.00001 2.10071 A21 2.02453 0.00000 -0.00001 0.00009 0.00008 2.02461 A22 2.15603 0.00002 -0.00002 0.00023 0.00021 2.15624 A23 2.10047 -0.00002 -0.00004 -0.00011 -0.00015 2.10032 A24 2.02665 0.00000 0.00006 -0.00011 -0.00005 2.02659 A25 1.46562 0.00003 0.00101 0.00109 0.00211 1.46773 A26 1.60870 0.00002 0.00005 0.00114 0.00119 1.60989 A27 2.05333 -0.00001 0.00000 -0.00014 -0.00014 2.05319 A28 0.72312 0.00001 0.00009 0.00073 0.00082 0.72395 A29 1.03245 -0.00004 -0.00031 -0.00008 -0.00040 1.03205 A30 1.73491 -0.00003 -0.00019 0.00065 0.00046 1.73537 D1 0.08581 -0.00001 -0.00080 0.00051 -0.00030 0.08552 D2 -3.00529 0.00000 -0.00075 0.00050 -0.00024 -3.00553 D3 -3.07362 0.00000 -0.00069 0.00028 -0.00041 -3.07402 D4 0.11846 0.00000 -0.00063 0.00028 -0.00035 0.11811 D5 -0.07024 0.00001 0.00058 -0.00035 0.00023 -0.07001 D6 3.10367 0.00000 0.00035 -0.00034 0.00001 3.10368 D7 3.08840 0.00000 0.00047 -0.00013 0.00034 3.08874 D8 -0.02087 0.00000 0.00025 -0.00013 0.00012 -0.02075 D9 0.17312 0.00000 0.00005 -0.00031 -0.00027 0.17285 D10 3.13872 -0.00001 -0.00042 0.00046 0.00004 3.13876 D11 -2.98670 0.00000 0.00016 -0.00054 -0.00038 -2.98708 D12 -0.02110 -0.00001 -0.00031 0.00024 -0.00008 -0.02118 D13 -0.05362 0.00000 0.00055 -0.00034 0.00021 -0.05341 D14 3.10919 0.00000 0.00044 -0.00028 0.00016 3.10935 D15 3.03963 0.00000 0.00049 -0.00033 0.00016 3.03979 D16 -0.08075 0.00000 0.00038 -0.00026 0.00011 -0.08064 D17 -0.02328 -0.00001 -0.00031 -0.00003 -0.00035 -0.02363 D18 3.10949 0.00001 0.00007 -0.00014 -0.00007 3.10943 D19 -3.11363 -0.00001 -0.00026 -0.00004 -0.00030 -3.11393 D20 0.01914 0.00001 0.00013 -0.00015 -0.00002 0.01912 D21 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00004 D22 -3.12935 0.00000 -0.00007 0.00001 -0.00005 -3.12940 D23 3.11966 0.00000 0.00008 -0.00007 0.00001 3.11967 D24 -0.00968 0.00000 0.00005 -0.00005 0.00000 -0.00969 D25 0.02000 0.00000 -0.00022 0.00019 -0.00004 0.01996 D26 -3.13008 0.00000 -0.00013 0.00023 0.00010 -3.12998 D27 -3.13367 0.00000 -0.00019 0.00017 -0.00002 -3.13370 D28 -0.00057 0.00000 -0.00010 0.00021 0.00012 -0.00045 D29 0.01745 0.00000 -0.00006 0.00000 -0.00006 0.01739 D30 3.12578 0.00000 0.00017 0.00000 0.00016 3.12594 D31 -3.11557 0.00000 -0.00016 -0.00004 -0.00021 -3.11577 D32 -0.00724 0.00000 0.00007 -0.00005 0.00002 -0.00722 D33 -1.20913 0.00000 0.00010 -0.00002 0.00008 -1.20905 D34 2.10134 0.00000 0.00055 -0.00076 -0.00021 2.10114 D35 1.28475 0.00001 0.00085 0.00003 0.00088 1.28563 D36 -1.84837 0.00000 0.00048 0.00013 0.00061 -1.84776 D37 2.09866 -0.00002 -0.00068 -0.00058 -0.00126 2.09740 D38 -1.31134 -0.00003 -0.00052 -0.00042 -0.00094 -1.31227 D39 -1.95385 0.00001 -0.00034 0.00062 0.00028 -1.95356 D40 -2.18673 0.00000 -0.00015 0.00075 0.00060 -2.18613 D41 -1.36014 -0.00003 -0.00028 -0.00138 -0.00166 -1.36181 D42 -1.18132 -0.00002 -0.00037 -0.00132 -0.00169 -1.18301 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004876 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-1.967552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845961 -0.688454 -0.682498 2 6 0 0.966105 0.767340 -0.958888 3 6 0 2.180033 1.440196 -0.514957 4 6 0 3.146060 0.794564 0.180430 5 6 0 2.994945 -0.604589 0.506240 6 6 0 1.901241 -1.300246 0.105136 7 6 0 -0.202043 -1.455568 -1.110400 8 6 0 -0.016697 1.496799 -1.546770 9 1 0 2.276285 2.497641 -0.746749 10 1 0 4.036404 1.322548 0.509340 11 1 0 3.776988 -1.100984 1.074452 12 1 0 1.802360 -2.356388 0.342177 13 1 0 -0.945303 -1.098003 -1.813221 14 1 0 -0.956343 1.075378 -1.880338 15 16 0 -2.196545 -0.614688 0.649486 16 8 0 -1.864567 0.823455 0.653465 17 8 0 -3.319755 -1.054675 -0.196953 18 1 0 0.109372 2.564477 -1.699604 19 1 0 -0.235547 -2.516364 -0.880664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486662 0.000000 3 C 2.517731 1.457200 0.000000 4 C 2.869572 2.459876 1.354108 0.000000 5 C 2.457289 2.853942 2.426535 1.444513 0.000000 6 C 1.451989 2.506299 2.823519 2.437923 1.356839 7 C 1.367434 2.515720 3.796616 4.235461 3.682177 8 C 2.503293 1.357798 2.427646 3.671427 4.207217 9 H 3.493016 2.180715 1.086822 2.125239 3.422030 10 H 3.955191 3.448288 2.123473 1.086123 2.190548 11 H 3.442088 3.940326 3.396186 2.188709 1.086675 12 H 2.178683 3.485652 3.910417 3.429313 2.125553 13 H 2.157520 2.804081 4.230328 4.929067 4.598795 14 H 2.791813 2.154011 3.440089 4.599492 4.912303 15 S 3.322117 3.807784 4.973220 5.545217 5.193476 16 O 3.378997 3.258148 4.254923 5.032989 5.067133 17 O 4.209876 4.718991 6.047576 6.735641 6.369654 18 H 3.486923 2.124230 2.637240 3.986049 4.820297 19 H 2.133116 3.497542 4.650068 4.850096 4.001808 6 7 8 9 10 6 C 0.000000 7 C 2.434226 0.000000 8 C 3.772365 2.990192 0.000000 9 H 3.910282 4.679980 2.626686 0.000000 10 H 3.406075 5.320331 4.548140 2.461021 0.000000 11 H 2.120779 4.553240 5.292572 4.303369 2.502030 12 H 1.086923 2.634215 4.660916 4.997195 4.307373 13 H 3.438576 1.083626 2.768810 4.944153 6.005894 14 H 4.213250 2.750902 1.082497 3.709143 5.540684 15 S 4.190245 2.789681 3.746152 5.625146 6.528566 16 O 4.357990 3.327033 2.951110 4.680828 5.923793 17 O 5.235490 3.273412 4.386596 6.651082 7.762932 18 H 4.626441 4.074912 1.085904 2.368102 4.673693 19 H 2.648888 1.085904 4.073950 5.609588 5.909224 11 12 13 14 15 11 H 0.000000 12 H 2.451820 0.000000 13 H 5.535223 3.711997 0.000000 14 H 5.989303 4.932244 2.174445 0.000000 15 S 6.008342 4.372550 2.804305 3.285488 0.000000 16 O 5.975603 4.863604 3.259077 2.703422 1.475967 17 O 7.209880 5.312360 2.872668 3.599531 1.473652 18 H 5.880680 5.590169 3.813006 1.840063 4.576305 19 H 4.682544 2.382016 1.839881 3.797302 3.131013 16 17 18 19 16 O 0.000000 17 O 2.523520 0.000000 18 H 3.530514 5.207220 0.000000 19 H 4.020155 3.480852 5.157963 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 -0.715560 -0.556892 0.652099 2 6 0 -1.097981 0.871303 0.496611 3 6 0 -2.380192 1.161606 -0.131953 4 6 0 -3.179171 0.183152 -0.619671 5 6 0 -2.772994 -1.200017 -0.527572 6 6 0 -1.602612 -1.545534 0.065587 7 6 0 0.420443 -0.970428 1.291131 8 6 0 -0.290387 1.901475 0.857377 9 1 0 -2.668649 2.206133 -0.215251 10 1 0 -4.125269 0.427635 -1.093790 11 1 0 -3.423964 -1.968844 -0.935009 12 1 0 -1.311478 -2.589839 0.143503 13 1 0 1.048905 -0.301476 1.867137 14 1 0 0.685788 1.767608 1.305664 15 16 0 2.343643 -0.314797 -0.620352 16 8 0 1.772517 0.979577 -1.040933 17 8 0 3.473070 -0.288531 0.325880 18 1 0 -0.605225 2.928017 0.695284 19 1 0 0.647630 -2.028835 1.376861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880476 0.5738089 0.5175407 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.1973181029 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000457 0.000013 0.000125 Ang= -0.05 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) = -858.201020694 A.U. after 9 cycles NFock= 9 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 0.000012487 0.000035453 0.000024322 2 6 0.000038111 0.000004608 0.000003765 3 6 -0.000016288 -0.000014475 0.000004039 4 6 0.000008838 -0.000006056 0.000006310 5 6 0.000006091 0.000004009 0.000000665 6 6 0.000006382 0.000006458 -0.000008809 7 6 -0.000032570 -0.000032339 0.000014417 8 6 -0.000027611 0.000017308 -0.000016000 9 1 -0.000001038 0.000002925 -0.000001156 10 1 0.000000795 -0.000002082 -0.000001086 11 1 0.000001618 0.000000208 0.000002758 12 1 -0.000000783 -0.000000330 -0.000001198 13 1 -0.000010806 -0.000006616 -0.000037793 14 1 0.000013207 -0.000005324 0.000001923 15 16 -0.000002015 0.000005576 0.000040645 16 8 0.000009234 0.000019209 0.000007444 17 8 0.000002480 -0.000017150 -0.000025409 18 1 -0.000003824 -0.000013475 0.000000340 19 1 -0.000004308 0.000002093 -0.000015175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040645 RMS 0.000015333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048896 RMS 0.000010432 Search for a local minimum. Step number 57 out of a maximum of 102 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 49 51 52 53 54 55 56 57 DE= -4.60D-08 DEPred=-1.97D-07 R= 2.34D-01 Trust test= 2.34D-01 RLast= 8.77D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 1 -1 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 0 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00160 0.00351 0.01109 0.01452 Eigenvalues --- 0.01488 0.01628 0.01710 0.01869 0.02034 Eigenvalues --- 0.02047 0.02127 0.02179 0.02320 0.02351 Eigenvalues --- 0.02617 0.02920 0.03006 0.04550 0.05043 Eigenvalues --- 0.07259 0.14845 0.15725 0.15857 0.15946 Eigenvalues --- 0.16000 0.16066 0.18327 0.21945 0.22615 Eigenvalues --- 0.22816 0.24192 0.29091 0.32358 0.34040 Eigenvalues --- 0.34425 0.34724 0.34798 0.34913 0.34918 Eigenvalues --- 0.35525 0.35725 0.36024 0.36955 0.40069 Eigenvalues --- 0.49885 0.52626 0.53302 0.54998 0.63939 Eigenvalues --- 0.98532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-3.03548152D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.42928 0.38518 0.12544 0.05650 0.00359 Iteration 1 RMS(Cart)= 0.00074631 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80938 -0.00001 -0.00008 0.00010 0.00002 2.80940 R2 2.74386 0.00000 -0.00005 0.00007 0.00002 2.74389 R3 2.58408 0.00005 0.00016 -0.00006 0.00010 2.58417 R4 2.75371 -0.00001 -0.00006 0.00003 -0.00003 2.75368 R5 2.56587 0.00002 0.00009 -0.00011 -0.00002 2.56585 R6 2.55889 0.00001 0.00002 -0.00001 0.00001 2.55890 R7 2.05380 0.00000 0.00002 -0.00001 0.00001 2.05380 R8 2.72973 -0.00001 -0.00002 0.00002 0.00000 2.72973 R9 2.05247 0.00000 -0.00001 0.00001 0.00000 2.05247 R10 2.56405 0.00000 0.00002 -0.00001 0.00001 2.56406 R11 2.05352 0.00000 0.00000 0.00000 0.00001 2.05352 R12 2.05399 0.00000 0.00001 -0.00002 0.00000 2.05399 R13 2.04776 0.00001 0.00009 -0.00003 0.00006 2.04782 R14 2.05206 -0.00001 -0.00002 0.00001 -0.00001 2.05205 R15 2.04562 -0.00001 0.00002 -0.00008 -0.00006 2.04556 R16 2.05206 -0.00001 -0.00006 0.00003 -0.00003 2.05203 R17 6.15876 0.00002 0.00264 0.00094 0.00358 6.16234 R18 5.10873 0.00000 0.00245 0.00064 0.00310 5.11182 R19 2.78917 0.00001 0.00003 0.00002 0.00004 2.78922 R20 2.78480 0.00002 -0.00001 0.00004 0.00003 2.78483 A1 2.04285 0.00000 0.00000 -0.00004 -0.00004 2.04281 A2 2.15688 0.00000 0.00002 0.00003 0.00005 2.15693 A3 2.08332 0.00000 -0.00002 0.00001 -0.00001 2.08332 A4 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 A5 2.15087 -0.00002 -0.00008 -0.00006 -0.00014 2.15073 A6 2.07924 0.00002 0.00008 0.00002 0.00010 2.07934 A7 2.13010 0.00001 0.00004 -0.00003 0.00001 2.13011 A8 2.04662 0.00000 -0.00006 0.00005 -0.00001 2.04661 A9 2.10627 0.00000 0.00002 -0.00002 -0.00001 2.10627 A10 2.09789 0.00000 -0.00004 0.00003 -0.00001 2.09788 A11 2.10429 0.00000 0.00001 -0.00001 0.00000 2.10429 A12 2.08094 0.00000 0.00003 -0.00002 0.00001 2.08095 A13 2.11093 -0.00001 -0.00003 0.00002 -0.00001 2.11092 A14 2.07728 0.00000 0.00005 -0.00004 0.00001 2.07729 A15 2.09494 0.00000 -0.00002 0.00002 0.00000 2.09494 A16 2.12959 0.00001 0.00004 -0.00001 0.00003 2.12963 A17 2.05059 0.00000 -0.00001 -0.00001 -0.00002 2.05058 A18 2.10255 0.00000 -0.00003 0.00002 -0.00002 2.10253 A19 2.14542 0.00000 0.00000 0.00007 0.00007 2.14549 A20 2.10071 0.00001 0.00000 0.00001 0.00001 2.10072 A21 2.02461 -0.00001 -0.00007 -0.00004 -0.00011 2.02449 A22 2.15624 0.00000 -0.00010 -0.00012 -0.00022 2.15602 A23 2.10032 0.00000 0.00006 0.00006 0.00012 2.10044 A24 2.02659 0.00000 0.00004 0.00006 0.00010 2.02670 A25 1.46773 -0.00001 -0.00087 0.00004 -0.00084 1.46690 A26 1.60989 0.00000 -0.00075 -0.00027 -0.00103 1.60887 A27 2.05319 0.00002 0.00004 0.00002 0.00007 2.05326 A28 0.72395 -0.00001 -0.00041 -0.00018 -0.00059 0.72336 A29 1.03205 0.00001 -0.00008 -0.00027 -0.00035 1.03170 A30 1.73537 0.00000 -0.00053 -0.00044 -0.00097 1.73440 D1 0.08552 0.00000 -0.00017 -0.00016 -0.00033 0.08519 D2 -3.00553 0.00000 -0.00018 0.00000 -0.00018 -3.00572 D3 -3.07402 0.00000 -0.00012 -0.00007 -0.00019 -3.07421 D4 0.11811 0.00000 -0.00013 0.00008 -0.00005 0.11806 D5 -0.07001 0.00000 0.00010 0.00012 0.00022 -0.06979 D6 3.10368 0.00000 0.00013 0.00003 0.00016 3.10384 D7 3.08874 0.00000 0.00006 0.00004 0.00009 3.08883 D8 -0.02075 0.00000 0.00008 -0.00006 0.00003 -0.02073 D9 0.17285 0.00000 0.00030 -0.00018 0.00012 0.17297 D10 3.13876 -0.00001 -0.00019 0.00006 -0.00013 3.13863 D11 -2.98708 0.00000 0.00035 -0.00010 0.00026 -2.98683 D12 -0.02118 0.00000 -0.00014 0.00014 0.00001 -0.02117 D13 -0.05341 0.00000 0.00012 0.00013 0.00024 -0.05317 D14 3.10935 0.00000 0.00010 0.00007 0.00017 3.10952 D15 3.03979 0.00000 0.00012 -0.00002 0.00010 3.03989 D16 -0.08064 0.00000 0.00011 -0.00008 0.00003 -0.08061 D17 -0.02363 0.00000 0.00011 -0.00024 -0.00014 -0.02377 D18 3.10943 0.00000 0.00011 -0.00017 -0.00006 3.10937 D19 -3.11393 0.00000 0.00009 -0.00009 0.00001 -3.11392 D20 0.01912 0.00000 0.00010 -0.00001 0.00009 0.01921 D21 -0.00004 0.00000 0.00000 -0.00005 -0.00004 -0.00008 D22 -3.12940 0.00000 0.00001 -0.00008 -0.00007 -3.12947 D23 3.11967 0.00000 0.00002 0.00002 0.00003 3.11971 D24 -0.00969 0.00000 0.00002 -0.00002 0.00000 -0.00969 D25 0.01996 0.00000 -0.00007 0.00000 -0.00008 0.01989 D26 -3.12998 0.00000 -0.00011 0.00008 -0.00003 -3.13000 D27 -3.13370 0.00000 -0.00008 0.00003 -0.00005 -3.13374 D28 -0.00045 0.00000 -0.00011 0.00012 0.00000 -0.00045 D29 0.01739 0.00000 0.00002 -0.00004 -0.00002 0.01737 D30 3.12594 0.00000 -0.00001 0.00006 0.00005 3.12599 D31 -3.11577 0.00000 0.00005 -0.00012 -0.00007 -3.11584 D32 -0.00722 0.00000 0.00002 -0.00003 0.00000 -0.00722 D33 -1.20905 0.00000 0.00000 0.00024 0.00024 -1.20881 D34 2.10114 0.00001 0.00046 0.00000 0.00047 2.10160 D35 1.28563 0.00000 -0.00017 0.00039 0.00022 1.28584 D36 -1.84776 0.00000 -0.00018 0.00031 0.00014 -1.84762 D37 2.09740 0.00000 0.00051 -0.00012 0.00039 2.09779 D38 -1.31227 0.00003 0.00014 -0.00016 -0.00002 -1.31229 D39 -1.95356 -0.00002 -0.00027 -0.00030 -0.00057 -1.95413 D40 -2.18613 0.00000 -0.00055 -0.00028 -0.00083 -2.18696 D41 -1.36181 0.00004 0.00085 0.00016 0.00101 -1.36079 D42 -1.18301 0.00002 0.00099 0.00014 0.00113 -1.18188 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002901 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-8.942190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845798 -0.688551 -0.682760 2 6 0 0.965965 0.767256 -0.959118 3 6 0 2.179654 1.440219 -0.514740 4 6 0 3.145607 0.794631 0.180798 5 6 0 2.994610 -0.604591 0.506363 6 6 0 1.901055 -1.300315 0.104951 7 6 0 -0.202112 -1.455770 -1.110869 8 6 0 -0.016810 1.496529 -1.547254 9 1 0 2.275824 2.497709 -0.746379 10 1 0 4.035804 1.322692 0.509981 11 1 0 3.776591 -1.100972 1.074677 12 1 0 1.802250 -2.356495 0.341852 13 1 0 -0.945257 -1.098358 -1.813941 14 1 0 -0.956168 1.074722 -1.881039 15 16 0 -2.195602 -0.614126 0.650384 16 8 0 -1.863352 0.823975 0.655000 17 8 0 -3.318354 -1.053753 -0.196880 18 1 0 0.108991 2.564219 -1.700116 19 1 0 -0.235540 -2.516582 -0.881232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486670 0.000000 3 C 2.517749 1.457186 0.000000 4 C 2.869613 2.459877 1.354113 0.000000 5 C 2.457327 2.853945 2.426531 1.444512 0.000000 6 C 1.452002 2.506289 2.823500 2.437921 1.356844 7 C 1.367485 2.515804 3.796699 4.235555 3.682251 8 C 2.503201 1.357789 2.427697 3.671472 4.207220 9 H 3.493032 2.180701 1.086826 2.125242 3.422028 10 H 3.955233 3.448286 2.123478 1.086122 2.190551 11 H 3.442125 3.940332 3.396189 2.188714 1.086678 12 H 2.178685 3.485644 3.910398 3.429306 2.125548 13 H 2.157635 2.804283 4.230528 4.929255 4.598932 14 H 2.791431 2.153849 3.440020 4.599367 4.912070 15 S 3.321584 3.807126 4.971992 5.543791 5.192218 16 O 3.378880 3.257856 4.253697 5.031441 5.065836 17 O 4.208279 4.717252 6.045578 6.733643 6.367873 18 H 3.486891 2.124278 2.637449 3.986265 4.820446 19 H 2.133162 3.497609 4.650134 4.850174 4.001874 6 7 8 9 10 6 C 0.000000 7 C 2.434275 0.000000 8 C 3.772310 2.990123 0.000000 9 H 3.910268 4.680065 2.626773 0.000000 10 H 3.406077 5.320426 4.548199 2.461023 0.000000 11 H 2.120788 4.553303 5.292582 4.303376 2.502043 12 H 1.086923 2.634230 4.660847 4.997180 4.307371 13 H 3.438666 1.083660 2.768858 4.944365 6.006086 14 H 4.212918 2.750482 1.082463 3.709194 5.540600 15 S 4.189385 2.790049 3.745879 5.623887 6.526974 16 O 4.357284 3.327949 2.951604 4.679533 5.921975 17 O 5.233940 3.272302 4.384933 6.649034 7.760849 18 H 4.626487 4.074838 1.085889 2.368376 4.673947 19 H 2.648943 1.085897 4.073878 5.609656 5.909304 11 12 13 14 15 11 H 0.000000 12 H 2.451814 0.000000 13 H 5.535339 3.712027 0.000000 14 H 5.989066 4.931872 2.174143 0.000000 15 S 6.007007 4.371940 2.805483 3.285804 0.000000 16 O 5.974153 4.863136 3.260970 2.705060 1.475990 17 O 7.208143 5.311116 2.872014 3.598155 1.473668 18 H 5.880849 5.590186 3.812986 1.840081 4.575792 19 H 4.682598 2.382047 1.839838 3.796891 3.131617 16 17 18 19 16 O 0.000000 17 O 2.523606 0.000000 18 H 3.530603 5.205395 0.000000 19 H 4.021082 3.480223 5.157888 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 -0.715230 -0.556964 0.652505 2 6 0 -1.097582 0.871266 0.497088 3 6 0 -2.379457 1.161719 -0.132058 4 6 0 -3.178355 0.183370 -0.620131 5 6 0 -2.772379 -1.199846 -0.527876 6 6 0 -1.602240 -1.545490 0.065701 7 6 0 0.420587 -0.970684 1.291858 8 6 0 -0.289987 1.901249 0.858356 9 1 0 -2.667770 2.206283 -0.215440 10 1 0 -4.124235 0.427974 -1.094620 11 1 0 -3.423276 -1.968602 -0.935573 12 1 0 -1.311246 -2.589828 0.143687 13 1 0 1.048913 -0.301919 1.868294 14 1 0 0.685896 1.766930 1.307063 15 16 0 2.343008 -0.314799 -0.620860 16 8 0 1.771778 0.979382 -1.041974 17 8 0 3.471761 -0.288201 0.326192 18 1 0 -0.604494 2.927892 0.696358 19 1 0 0.647631 -2.029113 1.377602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871967 0.5740305 0.5178035 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2246594557 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000017 0.000012 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) = -858.201020776 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 0.000004208 -0.000000069 -0.000002420 2 6 0.000018848 -0.000001785 0.000014537 3 6 -0.000003156 -0.000008797 -0.000001706 4 6 0.000002650 -0.000001380 0.000001600 5 6 -0.000003204 -0.000000837 -0.000000098 6 6 0.000001291 0.000005474 0.000001940 7 6 0.000010641 0.000004246 0.000006195 8 6 -0.000002971 0.000014349 -0.000004424 9 1 -0.000001480 0.000000719 -0.000001179 10 1 0.000000089 -0.000001301 0.000000300 11 1 0.000000919 0.000000066 -0.000000997 12 1 -0.000000360 -0.000001345 -0.000000813 13 1 -0.000005097 -0.000000379 -0.000001888 14 1 -0.000017940 0.000000412 -0.000007467 15 16 0.000003511 0.000013505 0.000005512 16 8 -0.000004125 -0.000018455 -0.000003899 17 8 -0.000000733 0.000003320 -0.000000986 18 1 -0.000001331 -0.000006361 -0.000001398 19 1 -0.000001758 -0.000001382 -0.000002808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018848 RMS 0.000006256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023690 RMS 0.000004338 Search for a local minimum. Step number 58 out of a maximum of 102 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 49 51 52 53 54 55 56 57 58 DE= -8.20D-08 DEPred=-8.94D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 5.48D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 -1 1 0 0 1 0 0 -1 1 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00158 0.00358 0.01231 0.01446 Eigenvalues --- 0.01510 0.01629 0.01746 0.01868 0.02033 Eigenvalues --- 0.02049 0.02127 0.02181 0.02332 0.02360 Eigenvalues --- 0.02617 0.02929 0.02998 0.04721 0.05188 Eigenvalues --- 0.07431 0.14592 0.15715 0.15836 0.15924 Eigenvalues --- 0.15998 0.16076 0.18450 0.21910 0.22381 Eigenvalues --- 0.22699 0.24560 0.29814 0.32547 0.34152 Eigenvalues --- 0.34586 0.34731 0.34811 0.34911 0.34930 Eigenvalues --- 0.35643 0.35733 0.36062 0.36819 0.40276 Eigenvalues --- 0.50265 0.52096 0.53288 0.55649 0.64900 Eigenvalues --- 0.98253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-3.06116415D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.67083 0.14020 0.12657 0.04860 0.01380 Iteration 1 RMS(Cart)= 0.00007031 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80940 0.00000 -0.00003 0.00001 -0.00002 2.80938 R2 2.74389 0.00000 -0.00002 0.00001 -0.00001 2.74388 R3 2.58417 0.00000 0.00001 -0.00002 -0.00001 2.58417 R4 2.75368 0.00000 -0.00001 -0.00001 -0.00002 2.75366 R5 2.56585 0.00002 0.00004 0.00001 0.00005 2.56590 R6 2.55890 0.00000 0.00001 0.00001 0.00001 2.55891 R7 2.05380 0.00000 0.00000 0.00000 0.00000 2.05381 R8 2.72973 0.00000 -0.00001 0.00000 -0.00001 2.72972 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.56406 0.00000 0.00000 0.00000 0.00000 2.56406 R11 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R12 2.05399 0.00000 0.00001 0.00000 0.00000 2.05399 R13 2.04782 0.00001 0.00001 -0.00001 0.00001 2.04783 R14 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R15 2.04556 0.00002 0.00003 0.00002 0.00005 2.04561 R16 2.05203 -0.00001 -0.00001 -0.00001 -0.00002 2.05202 R17 6.16234 0.00000 -0.00041 0.00007 -0.00034 6.16200 R18 5.11182 0.00000 -0.00029 0.00032 0.00003 5.11185 R19 2.78922 -0.00002 -0.00001 -0.00001 -0.00002 2.78920 R20 2.78483 0.00000 -0.00001 0.00001 -0.00001 2.78482 A1 2.04281 0.00000 0.00001 0.00000 0.00002 2.04282 A2 2.15693 0.00000 -0.00001 -0.00001 -0.00002 2.15691 A3 2.08332 0.00000 -0.00001 0.00001 0.00000 2.08332 A4 2.05203 0.00000 -0.00001 -0.00001 -0.00002 2.05201 A5 2.15073 0.00000 0.00003 -0.00002 0.00001 2.15074 A6 2.07934 0.00001 -0.00001 0.00002 0.00001 2.07935 A7 2.13011 0.00000 0.00001 0.00001 0.00002 2.13013 A8 2.04661 0.00000 -0.00002 0.00000 -0.00002 2.04659 A9 2.10627 0.00000 0.00001 -0.00001 0.00000 2.10627 A10 2.09788 0.00000 -0.00001 0.00000 0.00000 2.09787 A11 2.10429 0.00000 0.00000 0.00000 0.00001 2.10430 A12 2.08095 0.00000 0.00001 -0.00001 0.00000 2.08095 A13 2.11092 0.00000 -0.00001 0.00000 -0.00001 2.11091 A14 2.07729 0.00000 0.00001 -0.00001 0.00000 2.07730 A15 2.09494 0.00000 -0.00001 0.00001 0.00001 2.09495 A16 2.12963 0.00000 0.00000 0.00000 0.00000 2.12963 A17 2.05058 0.00000 0.00000 -0.00001 0.00000 2.05057 A18 2.10253 0.00000 -0.00001 0.00001 0.00000 2.10253 A19 2.14549 0.00000 -0.00002 0.00001 -0.00001 2.14549 A20 2.10072 0.00000 0.00000 0.00003 0.00002 2.10075 A21 2.02449 -0.00001 0.00001 -0.00003 -0.00002 2.02447 A22 2.15602 0.00000 0.00004 0.00004 0.00008 2.15610 A23 2.10044 0.00000 -0.00002 -0.00001 -0.00003 2.10041 A24 2.02670 0.00000 -0.00002 -0.00003 -0.00005 2.02664 A25 1.46690 0.00000 0.00004 0.00003 0.00007 1.46696 A26 1.60887 0.00000 0.00005 -0.00013 -0.00008 1.60879 A27 2.05326 -0.00001 0.00000 -0.00002 -0.00001 2.05324 A28 0.72336 0.00000 0.00008 -0.00004 0.00004 0.72340 A29 1.03170 0.00001 0.00013 -0.00004 0.00009 1.03179 A30 1.73440 0.00000 0.00021 -0.00011 0.00010 1.73451 D1 0.08519 0.00000 0.00002 -0.00004 -0.00002 0.08517 D2 -3.00572 0.00000 -0.00005 -0.00004 -0.00010 -3.00581 D3 -3.07421 0.00000 0.00002 -0.00004 -0.00002 -3.07423 D4 0.11806 0.00000 -0.00005 -0.00005 -0.00010 0.11797 D5 -0.06979 0.00000 -0.00002 0.00003 0.00002 -0.06977 D6 3.10384 0.00000 0.00001 0.00001 0.00003 3.10387 D7 3.08883 0.00000 -0.00002 0.00003 0.00002 3.08885 D8 -0.02073 0.00000 0.00001 0.00001 0.00003 -0.02070 D9 0.17297 0.00000 0.00000 -0.00004 -0.00004 0.17293 D10 3.13863 0.00000 -0.00005 -0.00002 -0.00007 3.13855 D11 -2.98683 0.00000 0.00000 -0.00004 -0.00004 -2.98687 D12 -0.02117 0.00000 -0.00005 -0.00002 -0.00007 -0.02124 D13 -0.05317 0.00000 -0.00002 0.00003 0.00001 -0.05316 D14 3.10952 0.00000 -0.00002 0.00002 0.00000 3.10952 D15 3.03989 0.00000 0.00005 0.00003 0.00008 3.03997 D16 -0.08061 0.00000 0.00006 0.00002 0.00007 -0.08053 D17 -0.02377 0.00000 0.00010 -0.00006 0.00004 -0.02373 D18 3.10937 0.00000 0.00005 0.00002 0.00007 3.10944 D19 -3.11392 0.00000 0.00002 -0.00006 -0.00004 -3.11396 D20 0.01921 0.00000 -0.00003 0.00002 -0.00001 0.01920 D21 -0.00008 0.00000 0.00002 -0.00001 0.00000 -0.00007 D22 -3.12947 0.00000 0.00002 -0.00002 -0.00001 -3.12948 D23 3.11971 0.00000 0.00001 0.00000 0.00001 3.11972 D24 -0.00969 0.00000 0.00001 -0.00001 0.00000 -0.00968 D25 0.01989 0.00000 -0.00001 0.00000 -0.00001 0.01988 D26 -3.13000 0.00000 -0.00004 0.00001 -0.00003 -3.13003 D27 -3.13374 0.00000 -0.00001 0.00001 0.00001 -3.13374 D28 -0.00045 0.00000 -0.00004 0.00002 -0.00002 -0.00047 D29 0.01737 0.00000 0.00001 -0.00001 -0.00001 0.01736 D30 3.12599 0.00000 -0.00002 0.00001 -0.00002 3.12598 D31 -3.11584 0.00000 0.00004 -0.00002 0.00002 -3.11583 D32 -0.00722 0.00000 0.00001 0.00000 0.00001 -0.00721 D33 -1.20881 0.00000 0.00001 0.00003 0.00004 -1.20878 D34 2.10160 0.00000 0.00006 0.00001 0.00006 2.10166 D35 1.28584 0.00000 -0.00013 0.00005 -0.00008 1.28576 D36 -1.84762 0.00000 -0.00008 -0.00002 -0.00011 -1.84773 D37 2.09779 0.00000 0.00002 0.00001 0.00003 2.09782 D38 -1.31229 0.00000 0.00009 -0.00022 -0.00013 -1.31242 D39 -1.95413 0.00001 0.00010 0.00000 0.00010 -1.95403 D40 -2.18696 0.00000 0.00013 -0.00019 -0.00006 -2.18702 D41 -1.36079 0.00000 -0.00004 0.00007 0.00003 -1.36076 D42 -1.18188 0.00000 -0.00007 0.00022 0.00015 -1.18173 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-4.140232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 -DE/DX = 0.0 ! ! R2 R(1,6) 1.452 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3675 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4572 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3578 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4445 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3568 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,16) 3.261 -DE/DX = 0.0 ! ! R18 R(14,16) 2.7051 -DE/DX = 0.0 ! ! R19 R(15,16) 1.476 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4737 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0443 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.5828 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5725 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.2278 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1373 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0465 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.2622 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.6802 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1995 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.5672 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.2297 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.947 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.02 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0313 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.0187 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.4893 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.4663 -DE/DX = 0.0 ! ! A19 A(1,7,13) 122.9278 -DE/DX = 0.0 ! ! A20 A(1,7,19) 120.3625 -DE/DX = 0.0 ! ! A21 A(13,7,19) 115.9949 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.531 -DE/DX = 0.0 ! ! A23 A(2,8,18) 120.3462 -DE/DX = 0.0 ! ! A24 A(14,8,18) 116.1211 -DE/DX = 0.0 ! ! A25 A(7,13,16) 84.047 -DE/DX = 0.0 ! ! A26 A(8,14,16) 92.1812 -DE/DX = 0.0 ! ! A27 A(16,15,17) 117.6431 -DE/DX = 0.0 ! ! A28 A(13,16,14) 41.4455 -DE/DX = 0.0 ! ! A29 A(13,16,15) 59.1123 -DE/DX = 0.0 ! ! A30 A(14,16,15) 99.3739 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.8811 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.215 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.1394 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 6.7645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -3.9984 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.8369 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.9771 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -1.1876 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 9.9104 -DE/DX = 0.0 ! ! D10 D(2,1,7,19) 179.83 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -171.1326 -DE/DX = 0.0 ! ! D12 D(6,1,7,19) -1.2129 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -3.0464 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 178.1625 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 174.1727 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -4.6184 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -1.3618 -DE/DX = 0.0 ! ! D18 D(1,2,8,18) 178.1537 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -178.4147 -DE/DX = 0.0 ! ! D20 D(3,2,8,18) 1.1008 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0045 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.3055 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 178.746 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.5551 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.1394 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.3361 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.5503 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0257 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.9951 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.1062 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -178.5247 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.4136 -DE/DX = 0.0 ! ! D33 D(1,7,13,16) -69.26 -DE/DX = 0.0 ! ! D34 D(19,7,13,16) 120.4128 -DE/DX = 0.0 ! ! D35 D(2,8,14,16) 73.6733 -DE/DX = 0.0 ! ! D36 D(18,8,14,16) -105.861 -DE/DX = 0.0 ! ! D37 D(7,13,16,14) 120.1944 -DE/DX = 0.0 ! ! D38 D(7,13,16,15) -75.1888 -DE/DX = 0.0 ! ! D39 D(8,14,16,13) -111.9635 -DE/DX = 0.0 ! ! D40 D(8,14,16,15) -125.3036 -DE/DX = 0.0 ! ! D41 D(17,15,16,13) -77.9678 -DE/DX = 0.0 ! ! D42 D(17,15,16,14) -67.7167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845798 -0.688551 -0.682760 2 6 0 0.965965 0.767256 -0.959118 3 6 0 2.179654 1.440219 -0.514740 4 6 0 3.145607 0.794631 0.180798 5 6 0 2.994610 -0.604591 0.506363 6 6 0 1.901055 -1.300315 0.104951 7 6 0 -0.202112 -1.455770 -1.110869 8 6 0 -0.016810 1.496529 -1.547254 9 1 0 2.275824 2.497709 -0.746379 10 1 0 4.035804 1.322692 0.509981 11 1 0 3.776591 -1.100972 1.074677 12 1 0 1.802250 -2.356495 0.341852 13 1 0 -0.945257 -1.098358 -1.813941 14 1 0 -0.956168 1.074722 -1.881039 15 16 0 -2.195602 -0.614126 0.650384 16 8 0 -1.863352 0.823975 0.655000 17 8 0 -3.318354 -1.053753 -0.196880 18 1 0 0.108991 2.564219 -1.700116 19 1 0 -0.235540 -2.516582 -0.881232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486670 0.000000 3 C 2.517749 1.457186 0.000000 4 C 2.869613 2.459877 1.354113 0.000000 5 C 2.457327 2.853945 2.426531 1.444512 0.000000 6 C 1.452002 2.506289 2.823500 2.437921 1.356844 7 C 1.367485 2.515804 3.796699 4.235555 3.682251 8 C 2.503201 1.357789 2.427697 3.671472 4.207220 9 H 3.493032 2.180701 1.086826 2.125242 3.422028 10 H 3.955233 3.448286 2.123478 1.086122 2.190551 11 H 3.442125 3.940332 3.396189 2.188714 1.086678 12 H 2.178685 3.485644 3.910398 3.429306 2.125548 13 H 2.157635 2.804283 4.230528 4.929255 4.598932 14 H 2.791431 2.153849 3.440020 4.599367 4.912070 15 S 3.321584 3.807126 4.971992 5.543791 5.192218 16 O 3.378880 3.257856 4.253697 5.031441 5.065836 17 O 4.208279 4.717252 6.045578 6.733643 6.367873 18 H 3.486891 2.124278 2.637449 3.986265 4.820446 19 H 2.133162 3.497609 4.650134 4.850174 4.001874 6 7 8 9 10 6 C 0.000000 7 C 2.434275 0.000000 8 C 3.772310 2.990123 0.000000 9 H 3.910268 4.680065 2.626773 0.000000 10 H 3.406077 5.320426 4.548199 2.461023 0.000000 11 H 2.120788 4.553303 5.292582 4.303376 2.502043 12 H 1.086923 2.634230 4.660847 4.997180 4.307371 13 H 3.438666 1.083660 2.768858 4.944365 6.006086 14 H 4.212918 2.750482 1.082463 3.709194 5.540600 15 S 4.189385 2.790049 3.745879 5.623887 6.526974 16 O 4.357284 3.327949 2.951604 4.679533 5.921975 17 O 5.233940 3.272302 4.384933 6.649034 7.760849 18 H 4.626487 4.074838 1.085889 2.368376 4.673947 19 H 2.648943 1.085897 4.073878 5.609656 5.909304 11 12 13 14 15 11 H 0.000000 12 H 2.451814 0.000000 13 H 5.535339 3.712027 0.000000 14 H 5.989066 4.931872 2.174143 0.000000 15 S 6.007007 4.371940 2.805483 3.285804 0.000000 16 O 5.974153 4.863136 3.260970 2.705060 1.475990 17 O 7.208143 5.311116 2.872014 3.598155 1.473668 18 H 5.880849 5.590186 3.812986 1.840081 4.575792 19 H 4.682598 2.382047 1.839838 3.796891 3.131617 16 17 18 19 16 O 0.000000 17 O 2.523606 0.000000 18 H 3.530603 5.205395 0.000000 19 H 4.021082 3.480223 5.157888 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 -0.715230 -0.556964 0.652505 2 6 0 -1.097582 0.871266 0.497088 3 6 0 -2.379457 1.161719 -0.132058 4 6 0 -3.178355 0.183370 -0.620131 5 6 0 -2.772379 -1.199846 -0.527876 6 6 0 -1.602240 -1.545490 0.065701 7 6 0 0.420587 -0.970684 1.291858 8 6 0 -0.289987 1.901249 0.858356 9 1 0 -2.667770 2.206283 -0.215440 10 1 0 -4.124235 0.427974 -1.094620 11 1 0 -3.423276 -1.968602 -0.935573 12 1 0 -1.311246 -2.589828 0.143687 13 1 0 1.048913 -0.301919 1.868294 14 1 0 0.685896 1.766930 1.307063 15 16 0 2.343008 -0.314799 -0.620860 16 8 0 1.771778 0.979382 -1.041974 17 8 0 3.471761 -0.288201 0.326192 18 1 0 -0.604494 2.927892 0.696358 19 1 0 0.647631 -2.029113 1.377602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871967 0.5740305 0.5178035 ********************************************************************** 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 -- -89.04369 -19.17088 -19.16607 -10.22549 -10.21835 Alpha occ. eigenvalues -- -10.20973 -10.20868 -10.20630 -10.20499 -10.20415 Alpha occ. eigenvalues -- -10.20411 -8.08302 -6.04696 -6.04647 -6.04164 Alpha occ. eigenvalues -- -1.09404 -1.00257 -0.87201 -0.79462 -0.78587 Alpha occ. eigenvalues -- -0.71250 -0.66283 -0.61100 -0.60527 -0.57794 Alpha occ. eigenvalues -- -0.51629 -0.49743 -0.48042 -0.45365 -0.45278 Alpha occ. eigenvalues -- -0.44917 -0.43742 -0.43268 -0.42012 -0.40207 Alpha occ. eigenvalues -- -0.38593 -0.36455 -0.34836 -0.32846 -0.31437 Alpha occ. eigenvalues -- -0.30581 -0.29431 -0.28616 -0.20732 Alpha virt. eigenvalues -- -0.10365 -0.07381 0.01132 0.02926 0.07993 Alpha virt. eigenvalues -- 0.08697 0.09278 0.10747 0.11051 0.14741 Alpha virt. eigenvalues -- 0.15759 0.15987 0.16932 0.18988 0.20200 Alpha virt. eigenvalues -- 0.23251 0.27517 0.28038 0.30868 0.31808 Alpha virt. eigenvalues -- 0.33825 0.35819 0.37815 0.40802 0.43250 Alpha virt. eigenvalues -- 0.47430 0.47592 0.48679 0.50946 0.51622 Alpha virt. eigenvalues -- 0.55282 0.55571 0.57287 0.58095 0.59432 Alpha virt. eigenvalues -- 0.61108 0.62005 0.63316 0.64526 0.64833 Alpha virt. eigenvalues -- 0.64972 0.66420 0.68614 0.69628 0.71843 Alpha virt. eigenvalues -- 0.78855 0.80456 0.80934 0.81911 0.81972 Alpha virt. eigenvalues -- 0.83318 0.83689 0.84455 0.86311 0.89252 Alpha virt. eigenvalues -- 0.92752 0.93414 0.94291 0.96506 0.98220 Alpha virt. eigenvalues -- 0.98626 1.01044 1.02585 1.02817 1.04382 Alpha virt. eigenvalues -- 1.06982 1.09050 1.09807 1.15394 1.16215 Alpha virt. eigenvalues -- 1.18708 1.21474 1.22626 1.25947 1.27883 Alpha virt. eigenvalues -- 1.30054 1.34391 1.38111 1.40987 1.44201 Alpha virt. eigenvalues -- 1.46161 1.47512 1.48836 1.50428 1.61340 Alpha virt. eigenvalues -- 1.65943 1.69904 1.72262 1.75009 1.78245 Alpha virt. eigenvalues -- 1.79151 1.80161 1.81638 1.84714 1.86947 Alpha virt. eigenvalues -- 1.87134 1.88224 1.91297 1.95682 1.96242 Alpha virt. eigenvalues -- 1.96765 2.02196 2.03385 2.04647 2.07426 Alpha virt. eigenvalues -- 2.11868 2.16277 2.19311 2.19461 2.22042 Alpha virt. eigenvalues -- 2.25192 2.28341 2.30614 2.33254 2.34281 Alpha virt. eigenvalues -- 2.36571 2.50099 2.52715 2.59614 2.60505 Alpha virt. eigenvalues -- 2.64598 2.70127 2.70668 2.76790 2.79114 Alpha virt. eigenvalues -- 2.81034 2.82144 2.94952 3.15316 3.35946 Alpha virt. eigenvalues -- 3.64028 3.74643 3.93522 4.05998 4.09794 Alpha virt. eigenvalues -- 4.12674 4.17204 4.24633 4.35093 4.39384 Alpha virt. eigenvalues -- 4.70390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.04369 -19.17088 -19.16607 -10.22549 -10.21835 1 1 C 1S 0.00002 -0.00001 0.00001 0.99253 -0.01999 2 2S 0.00008 -0.00003 0.00005 0.04968 -0.00139 3 2PX 0.00002 0.00000 0.00001 -0.00003 0.00011 4 2PY 0.00000 0.00002 0.00000 0.00004 -0.00031 5 2PZ -0.00001 0.00001 -0.00001 -0.00015 0.00004 6 3S -0.00066 -0.00011 -0.00058 -0.01939 0.00701 7 3PX -0.00039 -0.00057 -0.00053 0.00253 -0.00243 8 3PY 0.00005 -0.00018 -0.00015 -0.00147 0.00368 9 3PZ -0.00013 -0.00035 -0.00017 0.00164 -0.00122 10 4XX 0.00001 -0.00001 0.00000 -0.00899 -0.00009 11 4YY 0.00004 -0.00002 0.00002 -0.00916 -0.00032 12 4ZZ 0.00004 -0.00001 0.00003 -0.00921 -0.00002 13 4XY 0.00000 0.00001 0.00000 -0.00007 0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00004 15 4YZ 0.00000 -0.00001 -0.00001 -0.00002 0.00004 16 2 C 1S 0.00001 0.00001 0.00000 0.01965 0.99184 17 2S 0.00000 0.00000 0.00000 0.00059 0.04965 18 2PX 0.00002 0.00003 0.00000 -0.00006 -0.00005 19 2PY -0.00001 0.00000 -0.00001 0.00032 -0.00014 20 2PZ -0.00001 -0.00003 0.00000 -0.00004 -0.00006 21 3S 0.00009 0.00011 0.00004 0.00634 -0.01910 22 3PX 0.00010 0.00054 0.00016 -0.00026 0.00121 23 3PY 0.00008 0.00022 -0.00010 -0.00454 0.00299 24 3PZ 0.00006 0.00028 0.00005 -0.00028 0.00086 25 4XX 0.00002 0.00006 0.00000 -0.00041 -0.00914 26 4YY 0.00001 0.00002 0.00000 -0.00071 -0.00907 27 4ZZ 0.00002 0.00004 0.00001 -0.00040 -0.00932 28 4XY 0.00000 -0.00001 -0.00001 0.00006 0.00017 29 4XZ 0.00000 -0.00002 0.00000 -0.00003 0.00012 30 4YZ 0.00000 -0.00002 0.00000 0.00003 0.00007 31 3 C 1S 0.00000 -0.00001 0.00000 0.00017 0.01413 32 2S 0.00000 -0.00003 0.00001 0.00005 0.00025 33 2PX -0.00001 -0.00001 0.00001 -0.00003 -0.00024 34 2PY 0.00000 0.00000 0.00000 0.00003 0.00013 35 2PZ 0.00000 0.00001 0.00000 -0.00003 -0.00011 36 3S 0.00003 0.00050 0.00009 -0.00254 0.00706 37 3PX 0.00003 0.00018 0.00001 0.00005 0.00182 38 3PY 0.00000 -0.00019 0.00002 0.00208 -0.00286 39 3PZ -0.00001 0.00002 0.00001 0.00019 0.00069 40 4XX 0.00000 -0.00001 0.00000 0.00004 -0.00059 41 4YY 0.00000 -0.00001 0.00000 0.00002 -0.00035 42 4ZZ 0.00000 -0.00002 0.00001 0.00001 -0.00040 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00015 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 4 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00038 47 2S 0.00000 0.00002 0.00001 -0.00021 0.00010 48 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00004 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 51 3S 0.00001 -0.00027 -0.00005 0.00335 -0.00351 52 3PX -0.00001 -0.00016 -0.00002 0.00167 -0.00181 53 3PY 0.00000 0.00008 0.00002 -0.00023 0.00033 54 3PZ 0.00001 -0.00004 -0.00001 0.00084 -0.00093 55 4XX 0.00000 0.00000 0.00000 -0.00004 0.00005 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 57 4ZZ 0.00000 0.00001 0.00000 -0.00007 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00022 -0.00032 62 2S 0.00000 -0.00001 0.00000 0.00009 -0.00021 63 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00003 64 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 66 3S 0.00005 0.00021 0.00005 -0.00346 0.00327 67 3PX 0.00002 0.00005 0.00001 -0.00129 0.00124 68 3PY -0.00002 0.00014 0.00005 -0.00144 0.00116 69 3PZ 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0.00007 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00049 -0.00156 0.00000 0.00000 177 4YY 0.00000 -0.00039 -0.00506 0.00000 0.00000 178 4ZZ 0.00000 -0.00047 -0.00198 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2PZ 0.61700 172 3S 0.00000 0.80124 173 3PX 0.00000 0.00000 0.24222 174 3PY 0.00000 0.00000 0.00000 0.37847 175 3PZ 0.20057 0.00000 0.00000 0.00000 0.26974 176 4XX 0.00000 -0.00784 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00902 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00852 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 0.00002 -0.00001 0.00004 -0.00006 176 177 178 179 180 176 4XX 0.00341 177 4YY 0.00002 0.00056 178 4ZZ -0.00047 0.00012 0.00318 179 4XY 0.00000 0.00000 0.00000 0.00182 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00135 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00124 182 18 H 1S 0.00000 0.21421 183 2S 0.00000 0.10021 0.12256 184 19 H 1S 0.00000 0.00000 0.00000 0.21263 185 2S 0.00000 0.00000 0.00000 0.09900 0.12060 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71815 3 2PX 0.71173 4 2PY 0.73708 5 2PZ 0.61397 6 3S 0.46510 7 3PX 0.12848 8 3PY 0.12407 9 3PZ 0.29360 10 4XX -0.00351 11 4YY 0.00207 12 4ZZ -0.01638 13 4XY 0.01188 14 4XZ 0.00599 15 4YZ 0.00742 16 2 C 1S 1.99191 17 2S 0.71538 18 2PX 0.72443 19 2PY 0.74769 20 2PZ 0.60675 21 3S 0.45364 22 3PX 0.14986 23 3PY 0.08024 24 3PZ 0.33655 25 4XX -0.00204 26 4YY 0.00485 27 4ZZ -0.01866 28 4XY 0.01071 29 4XZ 0.00591 30 4YZ 0.00667 31 3 C 1S 1.99191 32 2S 0.71269 33 2PX 0.70713 34 2PY 0.76111 35 2PZ 0.60001 36 3S 0.52215 37 3PX 0.25447 38 3PY 0.23081 39 3PZ 0.37195 40 4XX -0.00328 41 4YY 0.01387 42 4ZZ -0.01873 43 4XY 0.00907 44 4XZ 0.00572 45 4YZ 0.00422 46 4 C 1S 1.99189 47 2S 0.70969 48 2PX 0.71847 49 2PY 0.74950 50 2PZ 0.60952 51 3S 0.51712 52 3PX 0.27406 53 3PY 0.17203 54 3PZ 0.38327 55 4XX 0.00473 56 4YY 0.00111 57 4ZZ -0.01751 58 4XY 0.00975 59 4XZ 0.00523 60 4YZ 0.00673 61 5 C 1S 1.99191 62 2S 0.71330 63 2PX 0.72545 64 2PY 0.74362 65 2PZ 0.59775 66 3S 0.52222 67 3PX 0.24755 68 3PY 0.20247 69 3PZ 0.37236 70 4XX -0.00110 71 4YY 0.00516 72 4ZZ -0.01770 73 4XY 0.01217 74 4XZ 0.00529 75 4YZ 0.00647 76 6 C 1S 1.99189 77 2S 0.70990 78 2PX 0.72389 79 2PY 0.73618 80 2PZ 0.61613 81 3S 0.51975 82 3PX 0.24958 83 3PY 0.23843 84 3PZ 0.37535 85 4XX -0.00372 86 4YY 0.01217 87 4ZZ -0.01809 88 4XY 0.01015 89 4XZ 0.00577 90 4YZ 0.00405 91 7 C 1S 1.99196 92 2S 0.69817 93 2PX 0.69706 94 2PY 0.73813 95 2PZ 0.62016 96 3S 0.68095 97 3PX 0.32331 98 3PY 0.33129 99 3PZ 0.41643 100 4XX -0.00437 101 4YY 0.01248 102 4ZZ -0.01504 103 4XY 0.00763 104 4XZ 0.00567 105 4YZ 0.00411 106 8 C 1S 1.99179 107 2S 0.71284 108 2PX 0.72198 109 2PY 0.75821 110 2PZ 0.56069 111 3S 0.62777 112 3PX 0.31157 113 3PY 0.28900 114 3PZ 0.40049 115 4XX 0.00551 116 4YY 0.01168 117 4ZZ -0.01996 118 4XY 0.00728 119 4XZ 0.00501 120 4YZ 0.00345 121 9 H 1S 0.53248 122 2S 0.32784 123 10 H 1S 0.53205 124 2S 0.32789 125 11 H 1S 0.53233 126 2S 0.32579 127 12 H 1S 0.53241 128 2S 0.33019 129 13 H 1S 0.52608 130 2S 0.28960 131 14 H 1S 0.52924 132 2S 0.30013 133 15 S 1S 1.99865 134 2S 1.98947 135 2PX 1.98799 136 2PY 1.98931 137 2PZ 1.98843 138 3S 1.47614 139 3PX 0.79837 140 3PY 0.91996 141 3PZ 0.82086 142 4S 0.45815 143 4PX 0.14969 144 4PY 0.13771 145 4PZ 0.19917 146 5XX 0.02363 147 5YY 0.02812 148 5ZZ 0.01432 149 5XY 0.08249 150 5XZ 0.07430 151 5YZ 0.06584 152 16 O 1S 1.99283 153 2S 0.93893 154 2PX 0.94026 155 2PY 0.95348 156 2PZ 0.92647 157 3S 0.98387 158 3PX 0.61339 159 3PY 0.47541 160 3PZ 0.62472 161 4XX -0.00478 162 4YY 0.00914 163 4ZZ -0.00601 164 4XY 0.00822 165 4XZ 0.00197 166 4YZ 0.00812 167 17 O 1S 1.99283 168 2S 0.93670 169 2PX 0.88040 170 2PY 1.05286 171 2PZ 0.89254 172 3S 0.98411 173 3PX 0.49166 174 3PY 0.69813 175 3PZ 0.53191 176 4XX 0.00785 177 4YY -0.01114 178 4ZZ 0.00344 179 4XY 0.00484 180 4XZ 0.00781 181 4YZ 0.00333 182 18 H 1S 0.52837 183 2S 0.30899 184 19 H 1S 0.52625 185 2S 0.30662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661111 0.412756 -0.015870 -0.033785 -0.014072 0.420035 2 C 0.412756 4.628471 0.412184 -0.015823 -0.033731 -0.012440 3 C -0.015870 0.412184 5.022261 0.574229 -0.023280 -0.059019 4 C -0.033785 -0.015823 0.574229 4.902104 0.447487 -0.025489 5 C -0.014072 -0.033731 -0.023280 0.447487 4.892846 0.572321 6 C 0.420035 -0.012440 -0.059019 -0.025489 0.572321 5.027421 7 C 0.510683 -0.066115 0.011446 -0.000532 0.008134 -0.084356 8 C -0.060238 0.560143 -0.080609 0.008392 -0.000568 0.011725 9 H 0.004390 -0.040901 0.356687 -0.042510 0.004619 0.000333 10 H 0.000743 0.003496 -0.036089 0.358325 -0.041565 0.004332 11 H 0.003619 0.000764 0.004409 -0.041367 0.357171 -0.036796 12 H -0.041523 0.004455 0.000309 0.004549 -0.042413 0.357220 13 H -0.018308 -0.007445 -0.000064 0.000015 -0.000243 0.004446 14 H -0.010810 -0.013027 0.004983 -0.000256 0.000018 -0.000110 15 S -0.007699 -0.000556 0.000079 0.000009 -0.000023 -0.000896 16 O -0.000214 -0.000122 -0.000291 -0.000005 0.000013 -0.000067 17 O 0.000274 0.000084 0.000000 0.000000 0.000000 0.000002 18 H 0.004276 -0.022108 -0.008090 0.000220 0.000021 -0.000187 19 H -0.023714 0.003814 -0.000171 0.000019 0.000193 -0.007045 7 8 9 10 11 12 1 C 0.510683 -0.060238 0.004390 0.000743 0.003619 -0.041523 2 C -0.066115 0.560143 -0.040901 0.003496 0.000764 0.004455 3 C 0.011446 -0.080609 0.356687 -0.036089 0.004409 0.000309 4 C -0.000532 0.008392 -0.042510 0.358325 -0.041367 0.004549 5 C 0.008134 -0.000568 0.004619 -0.041565 0.357171 -0.042413 6 C -0.084356 0.011725 0.000333 0.004332 -0.036796 0.357220 7 C 5.428943 -0.033534 -0.000123 0.000008 -0.000220 -0.009608 8 C -0.033534 5.281503 -0.009573 -0.000221 0.000008 -0.000129 9 H -0.000123 -0.009573 0.586136 -0.005907 -0.000181 0.000017 10 H 0.000008 -0.000221 -0.005907 0.581474 -0.004464 -0.000175 11 H -0.000220 0.000008 -0.000181 -0.004464 0.581239 -0.006057 12 H -0.009608 -0.000129 0.000017 -0.000175 -0.006057 0.588698 13 H 0.348663 0.004981 -0.000007 0.000000 0.000003 0.000047 14 H 0.005766 0.346017 0.000055 0.000003 0.000000 -0.000007 15 S 0.041965 -0.004186 0.000000 0.000000 0.000000 0.000045 16 O -0.004910 0.008239 0.000000 0.000000 0.000000 -0.000001 17 O -0.006210 -0.000032 0.000000 0.000000 0.000000 0.000000 18 H 0.000180 0.355226 0.007279 -0.000017 0.000000 0.000002 19 H 0.357775 0.000176 0.000002 0.000000 -0.000016 0.007177 13 14 15 16 17 18 1 C -0.018308 -0.010810 -0.007699 -0.000214 0.000274 0.004276 2 C -0.007445 -0.013027 -0.000556 -0.000122 0.000084 -0.022108 3 C -0.000064 0.004983 0.000079 -0.000291 0.000000 -0.008090 4 C 0.000015 -0.000256 0.000009 -0.000005 0.000000 0.000220 5 C -0.000243 0.000018 -0.000023 0.000013 0.000000 0.000021 6 C 0.004446 -0.000110 -0.000896 -0.000067 0.000002 -0.000187 7 C 0.348663 0.005766 0.041965 -0.004910 -0.006210 0.000180 8 C 0.004981 0.346017 -0.004186 0.008239 -0.000032 0.355226 9 H -0.000007 0.000055 0.000000 0.000000 0.000000 0.007279 10 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000017 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000047 -0.000007 0.000045 -0.000001 0.000000 0.000002 13 H 0.517282 0.004779 -0.004273 -0.001431 0.002747 -0.000131 14 H 0.004779 0.524691 0.001603 0.002186 0.000121 -0.036559 15 S -0.004273 0.001603 14.710656 0.228590 0.238531 -0.000016 16 O -0.001431 0.002186 0.228590 8.272722 -0.038890 0.000070 17 O 0.002747 0.000121 0.238531 -0.038890 8.280654 -0.000001 18 H -0.000131 -0.036559 -0.000016 0.000070 -0.000001 0.537192 19 H -0.035385 -0.000084 -0.001231 0.000132 -0.000003 0.000002 19 1 C -0.023714 2 C 0.003814 3 C -0.000171 4 C 0.000019 5 C 0.000193 6 C -0.007045 7 C 0.357775 8 C 0.000176 9 H 0.000002 10 H 0.000000 11 H -0.000016 12 H 0.007177 13 H -0.035385 14 H -0.000084 15 S -0.001231 16 O 0.000132 17 O -0.000003 18 H 0.000002 19 H 0.531225 Mulliken charges: 1 1 C 0.208348 2 C 0.186100 3 C -0.163103 4 C -0.135583 5 C -0.126928 6 C -0.171429 7 C -0.507952 8 C -0.387320 9 H 0.139685 10 H 0.140058 11 H 0.141889 12 H 0.137395 13 H 0.184326 14 H 0.170631 15 S 0.797402 16 O -0.466019 17 O -0.477277 18 H 0.162641 19 H 0.167134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208348 2 C 0.186100 3 C -0.023418 4 C 0.004475 5 C 0.014962 6 C -0.034034 7 C -0.156491 8 C -0.054049 15 S 0.797402 16 O -0.466019 17 O -0.477277 Electronic spatial extent (au): = 2197.2007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5056 Y= -1.0236 Z= 0.0892 Tot= 3.6530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4430 YY= -63.7011 ZZ= -70.9212 XY= -2.2255 XZ= 1.3161 YZ= 2.9140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7545 YY= 5.9873 ZZ= -1.2328 XY= -2.2255 XZ= 1.3161 YZ= 2.9140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2172 YYY= 2.6605 ZZZ= -5.9585 XYY= -1.3676 XXY= -1.1891 XXZ= -27.0992 XZZ= 15.8964 YZZ= -1.3304 YYZ= 1.9082 XYZ= 2.7437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2049.3453 YYYY= -518.4444 ZZZZ= -300.7416 XXXY= 10.0724 XXXZ= -2.9605 YYYX= -9.0533 YYYZ= 1.7380 ZZZX= -3.6857 ZZZY= -0.3433 XXYY= -408.2772 XXZZ= -371.5769 YYZZ= -148.9483 XXYZ= 13.3597 YYXZ= 9.5503 ZZXY= -1.2515 N-N= 6.582246594557D+02 E-N=-3.332925854381D+03 KE= 8.524604524908D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.043688 120.980981 2 O -19.170880 29.030442 3 O -19.166067 29.030485 4 O -10.225493 15.882045 5 O -10.218352 15.881114 6 O -10.209730 15.879306 7 O -10.208684 15.880041 8 O -10.206304 15.878064 9 O -10.204987 15.881142 10 O -10.204150 15.883038 11 O -10.204112 15.880814 12 O -8.083019 18.518146 13 O -6.046961 17.500035 14 O -6.046469 17.526232 15 O -6.041644 17.523396 16 O -1.094041 2.748828 17 O -1.002572 2.944445 18 O -0.872015 1.483361 19 O -0.794619 1.562866 20 O -0.785870 1.582414 21 O -0.712497 1.622988 22 O -0.662832 1.455968 23 O -0.610996 2.897412 24 O -0.605272 1.479994 25 O -0.577942 1.488219 26 O -0.516292 1.080510 27 O -0.497432 1.169321 28 O -0.480425 1.376383 29 O -0.453649 2.177790 30 O -0.452778 2.324386 31 O -0.449170 2.097988 32 O -0.437423 1.235416 33 O -0.432681 1.404315 34 O -0.420118 1.168976 35 O -0.402074 1.297175 36 O -0.385927 1.027759 37 O -0.364551 1.494127 38 O -0.348357 1.378832 39 O -0.328459 2.179013 40 O -0.314370 2.329015 41 O -0.305812 1.639720 42 O -0.294312 1.179477 43 O -0.286156 1.933035 44 O -0.207322 1.315211 45 V -0.103653 2.039620 46 V -0.073808 1.819032 47 V 0.011324 1.401163 48 V 0.029262 1.490900 49 V 0.079928 2.095173 50 V 0.086968 0.998806 51 V 0.092778 1.762591 52 V 0.107475 1.296879 53 V 0.110512 1.162721 54 V 0.147409 1.205685 55 V 0.157594 1.508284 56 V 0.159873 1.303295 57 V 0.169325 1.225864 58 V 0.189877 1.251950 59 V 0.202003 1.299290 60 V 0.232508 1.814182 61 V 0.275169 1.786430 62 V 0.280378 1.753252 63 V 0.308684 1.497663 64 V 0.318077 1.612946 65 V 0.338253 1.687769 66 V 0.358192 2.407357 67 V 0.378148 1.962842 68 V 0.408023 2.240593 69 V 0.432498 2.569581 70 V 0.474304 1.788831 71 V 0.475919 2.702813 72 V 0.486789 1.800611 73 V 0.509464 1.963549 74 V 0.516218 2.066339 75 V 0.552818 2.067839 76 V 0.555713 2.080987 77 V 0.572871 2.201741 78 V 0.580954 1.729385 79 V 0.594323 2.130261 80 V 0.611078 2.123438 81 V 0.620046 2.079235 82 V 0.633159 2.379431 83 V 0.645256 2.479885 84 V 0.648327 2.234713 85 V 0.649717 2.345927 86 V 0.664196 2.515761 87 V 0.686141 2.509538 88 V 0.696279 2.351439 89 V 0.718434 2.385620 90 V 0.788553 2.619702 91 V 0.804556 2.335191 92 V 0.809344 2.695572 93 V 0.819106 2.592721 94 V 0.819717 2.793027 95 V 0.833177 2.780520 96 V 0.836888 2.737126 97 V 0.844546 2.626914 98 V 0.863106 2.614073 99 V 0.892519 2.598016 100 V 0.927522 2.653756 101 V 0.934141 2.683193 102 V 0.942908 2.635823 103 V 0.965061 2.675386 104 V 0.982199 2.717268 105 V 0.986263 2.772050 106 V 1.010442 2.810813 107 V 1.025848 2.659768 108 V 1.028169 3.258200 109 V 1.043817 3.074088 110 V 1.069820 2.516492 111 V 1.090498 2.368455 112 V 1.098067 2.685322 113 V 1.153938 2.505602 114 V 1.162147 2.873323 115 V 1.187085 3.377457 116 V 1.214742 3.085827 117 V 1.226263 2.467172 118 V 1.259468 2.651684 119 V 1.278833 2.536915 120 V 1.300538 2.628810 121 V 1.343905 2.599355 122 V 1.381112 2.573876 123 V 1.409865 2.592984 124 V 1.442010 2.584112 125 V 1.461608 2.639165 126 V 1.475122 2.676848 127 V 1.488364 2.717589 128 V 1.504281 2.739121 129 V 1.613399 2.823053 130 V 1.659434 2.834881 131 V 1.699037 2.956874 132 V 1.722617 3.169116 133 V 1.750085 2.950925 134 V 1.782453 2.824543 135 V 1.791508 2.868799 136 V 1.801607 2.881299 137 V 1.816381 2.928052 138 V 1.847140 3.010117 139 V 1.869466 3.217455 140 V 1.871335 3.089320 141 V 1.882244 3.167247 142 V 1.912966 3.373418 143 V 1.956820 3.454660 144 V 1.962422 3.491026 145 V 1.967649 3.450666 146 V 2.021965 3.355703 147 V 2.033853 3.264205 148 V 2.046471 3.336173 149 V 2.074257 3.440709 150 V 2.118683 3.504827 151 V 2.162765 3.573714 152 V 2.193109 3.440486 153 V 2.194610 3.567859 154 V 2.220420 3.635760 155 V 2.251924 3.519046 156 V 2.283412 3.562143 157 V 2.306142 3.760599 158 V 2.332542 3.613370 159 V 2.342807 3.776053 160 V 2.365708 3.817657 161 V 2.500992 4.014813 162 V 2.527147 4.018112 163 V 2.596138 4.111727 164 V 2.605048 3.908831 165 V 2.645978 4.442972 166 V 2.701267 4.659201 167 V 2.706679 4.619554 168 V 2.767896 4.581188 169 V 2.791138 4.980742 170 V 2.810344 4.597132 171 V 2.821438 4.677861 172 V 2.949521 4.797009 173 V 3.153159 4.961023 174 V 3.359464 5.209446 175 V 3.640279 10.016894 176 V 3.746433 10.240943 177 V 3.935223 12.710907 178 V 4.059981 10.188678 179 V 4.097943 10.196093 180 V 4.126737 10.176794 181 V 4.172040 10.084124 182 V 4.246332 10.387733 183 V 4.350933 10.122039 184 V 4.393836 10.160965 185 V 4.703896 10.428411 Total kinetic energy from orbitals= 8.524604524908D+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,0.8457977708,-0 .6885509421,-0.682759657|C,0.9659645511,0.7672556688,-0.9591175674|C,2 .1796537774,1.4402185243,-0.5147395119|C,3.1456068596,0.7946306318,0.1 807975935|C,2.9946101588,-0.6045908899,0.5063633696|C,1.9010550907,-1. 3003145891,0.1049506994|C,-0.2021118021,-1.4557696214,-1.1108686307|C, -0.0168103057,1.4965288336,-1.5472538585|H,2.2758242507,2.4977086178,- 0.746378594|H,4.0358038724,1.322691599,0.5099812689|H,3.7765910831,-1. 1009718261,1.0746772287|H,1.8022499899,-2.3564946912,0.3418522438|H,-0 .9452574506,-1.0983578656,-1.8139405526|H,-0.9561677101,1.0747220068,- 1.8810390623|S,-2.1956016909,-0.6141260999,0.6503835219|O,-1.863352042 3,0.8239750742,0.6549995312|O,-3.3183538655,-1.0537526108,-0.196879602 7|H,0.1089913488,2.5642189447,-1.7001159197|H,-0.235539886,-2.51658176 49,-0.8812315001||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2010208|R MSD=8.518e-009|RMSF=6.256e-006|Dipole=1.4288394,-0.1549454,-0.0022066| Quadrupole=-3.839888,3.2263029,0.6135851,0.5080473,1.2844962,-3.207972 6|PG=C01 [X(C8H8O2S1)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 56 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:40:40 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\chel_reactants_fIRC_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8457977708,-0.6885509421,-0.682759657 C,0,0.9659645511,0.7672556688,-0.9591175674 C,0,2.1796537774,1.4402185243,-0.5147395119 C,0,3.1456068596,0.7946306318,0.1807975935 C,0,2.9946101588,-0.6045908899,0.5063633696 C,0,1.9010550907,-1.3003145891,0.1049506994 C,0,-0.2021118021,-1.4557696214,-1.1108686307 C,0,-0.0168103057,1.4965288336,-1.5472538585 H,0,2.2758242507,2.4977086178,-0.746378594 H,0,4.0358038724,1.322691599,0.5099812689 H,0,3.7765910831,-1.1009718261,1.0746772287 H,0,1.8022499899,-2.3564946912,0.3418522438 H,0,-0.9452574506,-1.0983578656,-1.8139405526 H,0,-0.9561677101,1.0747220068,-1.8810390623 S,0,-2.1956016909,-0.6141260999,0.6503835219 O,0,-1.8633520423,0.8239750742,0.6549995312 O,0,-3.3183538655,-1.0537526108,-0.1968796027 H,0,0.1089913488,2.5642189447,-1.7001159197 H,0,-0.235539886,-2.5165817649,-0.8812315001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.452 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3675 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4572 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3578 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4445 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3568 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(13,16) 3.261 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.7051 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.476 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4737 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.0443 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.5828 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3652 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5725 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.2278 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.1373 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.0465 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.2622 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.6802 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1995 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.5672 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.2297 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.947 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.02 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0313 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.0187 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.4893 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.4663 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 122.9278 calculate D2E/DX2 analytically ! ! A20 A(1,7,19) 120.3625 calculate D2E/DX2 analytically ! ! A21 A(13,7,19) 115.9949 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.531 calculate D2E/DX2 analytically ! ! A23 A(2,8,18) 120.3462 calculate D2E/DX2 analytically ! ! A24 A(14,8,18) 116.1211 calculate D2E/DX2 analytically ! ! A25 A(7,13,16) 84.047 calculate D2E/DX2 analytically ! ! A26 A(8,14,16) 92.1812 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 117.6431 calculate D2E/DX2 analytically ! ! A28 A(13,16,14) 41.4455 calculate D2E/DX2 analytically ! ! A29 A(13,16,15) 59.1123 calculate D2E/DX2 analytically ! ! A30 A(14,16,15) 99.3739 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 4.8811 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.215 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.1394 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 6.7645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -3.9984 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.8369 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.9771 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -1.1876 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 9.9104 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,19) 179.83 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -171.1326 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,19) -1.2129 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -3.0464 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 178.1625 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 174.1727 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -4.6184 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -1.3618 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,18) 178.1537 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -178.4147 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,18) 1.1008 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0045 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.3055 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 178.746 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.5551 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 1.1394 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.3361 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.5503 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0257 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.9951 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.1062 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -178.5247 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.4136 calculate D2E/DX2 analytically ! ! D33 D(1,7,13,16) -69.26 calculate D2E/DX2 analytically ! ! D34 D(19,7,13,16) 120.4128 calculate D2E/DX2 analytically ! ! D35 D(2,8,14,16) 73.6733 calculate D2E/DX2 analytically ! ! D36 D(18,8,14,16) -105.861 calculate D2E/DX2 analytically ! ! D37 D(7,13,16,14) 120.1944 calculate D2E/DX2 analytically ! ! D38 D(7,13,16,15) -75.1888 calculate D2E/DX2 analytically ! ! D39 D(8,14,16,13) -111.9635 calculate D2E/DX2 analytically ! ! D40 D(8,14,16,15) -125.3036 calculate D2E/DX2 analytically ! ! D41 D(17,15,16,13) -77.9678 calculate D2E/DX2 analytically ! ! D42 D(17,15,16,14) -67.7167 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 0.845798 -0.688551 -0.682760 2 6 0 0.965965 0.767256 -0.959118 3 6 0 2.179654 1.440219 -0.514740 4 6 0 3.145607 0.794631 0.180798 5 6 0 2.994610 -0.604591 0.506363 6 6 0 1.901055 -1.300315 0.104951 7 6 0 -0.202112 -1.455770 -1.110869 8 6 0 -0.016810 1.496529 -1.547254 9 1 0 2.275824 2.497709 -0.746379 10 1 0 4.035804 1.322692 0.509981 11 1 0 3.776591 -1.100972 1.074677 12 1 0 1.802250 -2.356495 0.341852 13 1 0 -0.945257 -1.098358 -1.813941 14 1 0 -0.956168 1.074722 -1.881039 15 16 0 -2.195602 -0.614126 0.650384 16 8 0 -1.863352 0.823975 0.655000 17 8 0 -3.318354 -1.053753 -0.196880 18 1 0 0.108991 2.564219 -1.700116 19 1 0 -0.235540 -2.516582 -0.881232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486670 0.000000 3 C 2.517749 1.457186 0.000000 4 C 2.869613 2.459877 1.354113 0.000000 5 C 2.457327 2.853945 2.426531 1.444512 0.000000 6 C 1.452002 2.506289 2.823500 2.437921 1.356844 7 C 1.367485 2.515804 3.796699 4.235555 3.682251 8 C 2.503201 1.357789 2.427697 3.671472 4.207220 9 H 3.493032 2.180701 1.086826 2.125242 3.422028 10 H 3.955233 3.448286 2.123478 1.086122 2.190551 11 H 3.442125 3.940332 3.396189 2.188714 1.086678 12 H 2.178685 3.485644 3.910398 3.429306 2.125548 13 H 2.157635 2.804283 4.230528 4.929255 4.598932 14 H 2.791431 2.153849 3.440020 4.599367 4.912070 15 S 3.321584 3.807126 4.971992 5.543791 5.192218 16 O 3.378880 3.257856 4.253697 5.031441 5.065836 17 O 4.208279 4.717252 6.045578 6.733643 6.367873 18 H 3.486891 2.124278 2.637449 3.986265 4.820446 19 H 2.133162 3.497609 4.650134 4.850174 4.001874 6 7 8 9 10 6 C 0.000000 7 C 2.434275 0.000000 8 C 3.772310 2.990123 0.000000 9 H 3.910268 4.680065 2.626773 0.000000 10 H 3.406077 5.320426 4.548199 2.461023 0.000000 11 H 2.120788 4.553303 5.292582 4.303376 2.502043 12 H 1.086923 2.634230 4.660847 4.997180 4.307371 13 H 3.438666 1.083660 2.768858 4.944365 6.006086 14 H 4.212918 2.750482 1.082463 3.709194 5.540600 15 S 4.189385 2.790049 3.745879 5.623887 6.526974 16 O 4.357284 3.327949 2.951604 4.679533 5.921975 17 O 5.233940 3.272302 4.384933 6.649034 7.760849 18 H 4.626487 4.074838 1.085889 2.368376 4.673947 19 H 2.648943 1.085897 4.073878 5.609656 5.909304 11 12 13 14 15 11 H 0.000000 12 H 2.451814 0.000000 13 H 5.535339 3.712027 0.000000 14 H 5.989066 4.931872 2.174143 0.000000 15 S 6.007007 4.371940 2.805483 3.285804 0.000000 16 O 5.974153 4.863136 3.260970 2.705060 1.475990 17 O 7.208143 5.311116 2.872014 3.598155 1.473668 18 H 5.880849 5.590186 3.812986 1.840081 4.575792 19 H 4.682598 2.382047 1.839838 3.796891 3.131617 16 17 18 19 16 O 0.000000 17 O 2.523606 0.000000 18 H 3.530603 5.205395 0.000000 19 H 4.021082 3.480223 5.157888 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 -0.715230 -0.556964 0.652505 2 6 0 -1.097582 0.871266 0.497088 3 6 0 -2.379457 1.161719 -0.132058 4 6 0 -3.178355 0.183370 -0.620131 5 6 0 -2.772379 -1.199846 -0.527876 6 6 0 -1.602240 -1.545490 0.065701 7 6 0 0.420587 -0.970684 1.291858 8 6 0 -0.289987 1.901249 0.858356 9 1 0 -2.667770 2.206283 -0.215440 10 1 0 -4.124235 0.427974 -1.094620 11 1 0 -3.423276 -1.968602 -0.935573 12 1 0 -1.311246 -2.589828 0.143687 13 1 0 1.048913 -0.301919 1.868294 14 1 0 0.685896 1.766930 1.307063 15 16 0 2.343008 -0.314799 -0.620860 16 8 0 1.771778 0.979382 -1.041974 17 8 0 3.471761 -0.288201 0.326192 18 1 0 -0.604494 2.927892 0.696358 19 1 0 0.647631 -2.029113 1.377602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8871967 0.5740305 0.5178035 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.351589013140 -1.052509352556 1.233055905115 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 -1.351589013140 -1.052509352556 1.233055905115 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 -1.351589013140 -1.052509352556 1.233055905115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.351589013140 -1.052509352556 1.233055905115 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.074128668658 1.646453201563 0.939359787924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.074128668658 1.646453201563 0.939359787924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.074128668658 1.646453201563 0.939359787924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.074128668658 1.646453201563 0.939359787924 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.496521907984 2.195330915919 -0.249554096039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.496521907984 2.195330915919 -0.249554096039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.496521907984 2.195330915919 -0.249554096039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.496521907984 2.195330915919 -0.249554096039 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -6.006220064429 0.346518232331 -1.171878588726 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -6.006220064429 0.346518232331 -1.171878588726 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -6.006220064429 0.346518232331 -1.171878588726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -6.006220064429 0.346518232331 -1.171878588726 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.239036359842 -2.267381032702 -0.997541200340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -5.239036359842 -2.267381032702 -0.997541200340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -5.239036359842 -2.267381032702 -0.997541200340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.239036359842 -2.267381032702 -0.997541200340 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.027795631017 -2.920552775617 0.124156343488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.027795631017 -2.920552775617 0.124156343488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.027795631017 -2.920552775617 0.124156343488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.027795631017 -2.920552775617 0.124156343488 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 0.794794194768 -1.834326467231 2.441257255025 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 26 SP 3 bf 92 - 95 0.794794194768 -1.834326467231 2.441257255025 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 27 SP 1 bf 96 - 99 0.794794194768 -1.834326467231 2.441257255025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 0.794794194768 -1.834326467231 2.441257255025 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -0.547995236417 3.592839492337 1.622057998067 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 C8 Shell 30 SP 3 bf 107 - 110 -0.547995236417 3.592839492337 1.622057998067 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 C8 Shell 31 SP 1 bf 111 - 114 -0.547995236417 3.592839492337 1.622057998067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -0.547995236417 3.592839492337 1.622057998067 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -5.041354036106 4.169270905841 -0.407121688286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -5.041354036106 4.169270905841 -0.407121688286 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -7.793675023418 0.808754124241 -2.068532751104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -7.793675023418 0.808754124241 -2.068532751104 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -6.469053270042 -3.720118293024 -1.767977490380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -6.469053270042 -3.720118293024 -1.767977490380 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -2.477895853926 -4.894065377751 0.271528470410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -2.477895853926 -4.894065377751 0.271528470410 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 1.982157926095 -0.570543676255 3.530563837077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 1.982157926095 -0.570543676255 3.530563837077 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 1.296155039769 3.339014366858 2.469991798196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 1.296155039769 3.339014366858 2.469991798196 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 4.427642775174 -0.594883762520 -1.173255244556 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 S15 Shell 46 SP 6 bf 134 - 137 4.427642775174 -0.594883762520 -1.173255244556 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 S15 Shell 47 SP 3 bf 138 - 141 4.427642775174 -0.594883762520 -1.173255244556 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 S15 Shell 48 SP 1 bf 142 - 145 4.427642775174 -0.594883762520 -1.173255244556 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 4.427642775174 -0.594883762520 -1.173255244556 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 3.348174379895 1.850764310397 -1.969046038949 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 O16 Shell 51 SP 3 bf 153 - 156 3.348174379895 1.850764310397 -1.969046038949 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 O16 Shell 52 SP 1 bf 157 - 160 3.348174379895 1.850764310397 -1.969046038949 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 3.348174379895 1.850764310397 -1.969046038949 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 6.560677941666 -0.544620883028 0.616412766682 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 O17 Shell 55 SP 3 bf 168 - 171 6.560677941666 -0.544620883028 0.616412766682 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 O17 Shell 56 SP 1 bf 172 - 175 6.560677941666 -0.544620883028 0.616412766682 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 6.560677941666 -0.544620883028 0.616412766682 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -1.142327257454 5.532914745734 1.315926356050 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 -1.142327257454 5.532914745734 1.315926356050 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.223845620116 -3.834467298536 2.603291131987 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 1.223845620116 -3.834467298536 2.603291131987 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.2246594557 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_reactants_fIRC_B3LYP.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) = -858.201020776 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10122885D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.47D+02 1.63D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 5.53D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 8.48D-01 1.68D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.48D-03 1.78D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.21D-05 7.11D-04. 46 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.41D-08 2.59D-05. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.30D-11 4.91D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 9.01D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 341 with 60 vectors. Isotropic polarizability for W= 0.000000 123.44 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 -- -89.04369 -19.17088 -19.16607 -10.22549 -10.21835 Alpha occ. eigenvalues -- -10.20973 -10.20868 -10.20630 -10.20499 -10.20415 Alpha occ. eigenvalues -- -10.20411 -8.08302 -6.04696 -6.04647 -6.04164 Alpha occ. eigenvalues -- -1.09404 -1.00257 -0.87201 -0.79462 -0.78587 Alpha occ. eigenvalues -- -0.71250 -0.66283 -0.61100 -0.60527 -0.57794 Alpha occ. eigenvalues -- -0.51629 -0.49743 -0.48042 -0.45365 -0.45278 Alpha occ. eigenvalues -- -0.44917 -0.43742 -0.43268 -0.42012 -0.40207 Alpha occ. eigenvalues -- -0.38593 -0.36455 -0.34836 -0.32846 -0.31437 Alpha occ. eigenvalues -- -0.30581 -0.29431 -0.28616 -0.20732 Alpha virt. eigenvalues -- -0.10365 -0.07381 0.01132 0.02926 0.07993 Alpha virt. eigenvalues -- 0.08697 0.09278 0.10747 0.11051 0.14741 Alpha virt. eigenvalues -- 0.15759 0.15987 0.16932 0.18988 0.20200 Alpha virt. eigenvalues -- 0.23251 0.27517 0.28038 0.30868 0.31808 Alpha virt. eigenvalues -- 0.33825 0.35819 0.37815 0.40802 0.43250 Alpha virt. eigenvalues -- 0.47430 0.47592 0.48679 0.50946 0.51622 Alpha virt. eigenvalues -- 0.55282 0.55571 0.57287 0.58095 0.59432 Alpha virt. eigenvalues -- 0.61108 0.62005 0.63316 0.64526 0.64833 Alpha virt. eigenvalues -- 0.64972 0.66420 0.68614 0.69628 0.71843 Alpha virt. eigenvalues -- 0.78855 0.80456 0.80934 0.81911 0.81972 Alpha virt. eigenvalues -- 0.83318 0.83689 0.84455 0.86311 0.89252 Alpha virt. eigenvalues -- 0.92752 0.93414 0.94291 0.96506 0.98220 Alpha virt. eigenvalues -- 0.98626 1.01044 1.02585 1.02817 1.04382 Alpha virt. eigenvalues -- 1.06982 1.09050 1.09807 1.15394 1.16215 Alpha virt. eigenvalues -- 1.18708 1.21474 1.22626 1.25947 1.27883 Alpha virt. eigenvalues -- 1.30054 1.34391 1.38111 1.40987 1.44201 Alpha virt. eigenvalues -- 1.46161 1.47512 1.48836 1.50428 1.61340 Alpha virt. eigenvalues -- 1.65943 1.69904 1.72262 1.75009 1.78245 Alpha virt. eigenvalues -- 1.79151 1.80161 1.81638 1.84714 1.86947 Alpha virt. eigenvalues -- 1.87134 1.88224 1.91297 1.95682 1.96242 Alpha virt. eigenvalues -- 1.96765 2.02196 2.03385 2.04647 2.07426 Alpha virt. eigenvalues -- 2.11868 2.16277 2.19311 2.19461 2.22042 Alpha virt. eigenvalues -- 2.25192 2.28341 2.30614 2.33254 2.34281 Alpha virt. eigenvalues -- 2.36571 2.50099 2.52715 2.59614 2.60505 Alpha virt. eigenvalues -- 2.64598 2.70127 2.70668 2.76790 2.79114 Alpha virt. eigenvalues -- 2.81034 2.82144 2.94952 3.15316 3.35946 Alpha virt. eigenvalues -- 3.64028 3.74643 3.93522 4.05998 4.09794 Alpha virt. eigenvalues -- 4.12674 4.17204 4.24633 4.35093 4.39384 Alpha virt. eigenvalues -- 4.70390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.04369 -19.17088 -19.16607 -10.22549 -10.21835 1 1 C 1S 0.00002 -0.00001 0.00001 0.99253 -0.01999 2 2S 0.00008 -0.00003 0.00005 0.04968 -0.00139 3 2PX 0.00002 0.00000 0.00001 -0.00003 0.00011 4 2PY 0.00000 0.00002 0.00000 0.00004 -0.00031 5 2PZ -0.00001 0.00001 -0.00001 -0.00015 0.00004 6 3S -0.00066 -0.00011 -0.00058 -0.01939 0.00701 7 3PX -0.00039 -0.00057 -0.00053 0.00253 -0.00243 8 3PY 0.00005 -0.00018 -0.00015 -0.00147 0.00368 9 3PZ -0.00013 -0.00035 -0.00017 0.00164 -0.00122 10 4XX 0.00001 -0.00001 0.00000 -0.00899 -0.00009 11 4YY 0.00004 -0.00002 0.00002 -0.00916 -0.00032 12 4ZZ 0.00004 -0.00001 0.00003 -0.00921 -0.00002 13 4XY 0.00000 0.00001 0.00000 -0.00007 0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00004 15 4YZ 0.00000 -0.00001 -0.00001 -0.00002 0.00004 16 2 C 1S 0.00001 0.00001 0.00000 0.01965 0.99184 17 2S 0.00000 0.00000 0.00000 0.00059 0.04965 18 2PX 0.00002 0.00003 0.00000 -0.00006 -0.00005 19 2PY -0.00001 0.00000 -0.00001 0.00032 -0.00014 20 2PZ -0.00001 -0.00003 0.00000 -0.00004 -0.00006 21 3S 0.00009 0.00011 0.00004 0.00634 -0.01910 22 3PX 0.00010 0.00054 0.00016 -0.00026 0.00121 23 3PY 0.00008 0.00022 -0.00010 -0.00454 0.00299 24 3PZ 0.00006 0.00028 0.00005 -0.00028 0.00086 25 4XX 0.00002 0.00006 0.00000 -0.00041 -0.00914 26 4YY 0.00001 0.00002 0.00000 -0.00071 -0.00907 27 4ZZ 0.00002 0.00004 0.00001 -0.00040 -0.00932 28 4XY 0.00000 -0.00001 -0.00001 0.00006 0.00017 29 4XZ 0.00000 -0.00002 0.00000 -0.00003 0.00012 30 4YZ 0.00000 -0.00002 0.00000 0.00003 0.00007 31 3 C 1S 0.00000 -0.00001 0.00000 0.00017 0.01413 32 2S 0.00000 -0.00003 0.00001 0.00005 0.00025 33 2PX -0.00001 -0.00001 0.00001 -0.00003 -0.00024 34 2PY 0.00000 0.00000 0.00000 0.00003 0.00013 35 2PZ 0.00000 0.00001 0.00000 -0.00003 -0.00011 36 3S 0.00003 0.00050 0.00009 -0.00254 0.00706 37 3PX 0.00003 0.00018 0.00001 0.00005 0.00182 38 3PY 0.00000 -0.00019 0.00002 0.00208 -0.00286 39 3PZ -0.00001 0.00002 0.00001 0.00019 0.00069 40 4XX 0.00000 -0.00001 0.00000 0.00004 -0.00059 41 4YY 0.00000 -0.00001 0.00000 0.00002 -0.00035 42 4ZZ 0.00000 -0.00002 0.00001 0.00001 -0.00040 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00015 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 4 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00038 47 2S 0.00000 0.00002 0.00001 -0.00021 0.00010 48 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00004 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 51 3S 0.00001 -0.00027 -0.00005 0.00335 -0.00351 52 3PX -0.00001 -0.00016 -0.00002 0.00167 -0.00181 53 3PY 0.00000 0.00008 0.00002 -0.00023 0.00033 54 3PZ 0.00001 -0.00004 -0.00001 0.00084 -0.00093 55 4XX 0.00000 0.00000 0.00000 -0.00004 0.00005 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 57 4ZZ 0.00000 0.00001 0.00000 -0.00007 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00022 -0.00032 62 2S 0.00000 -0.00001 0.00000 0.00009 -0.00021 63 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00003 64 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 66 3S 0.00005 0.00021 0.00005 -0.00346 0.00327 67 3PX 0.00002 0.00005 0.00001 -0.00129 0.00124 68 3PY -0.00002 0.00014 0.00005 -0.00144 0.00116 69 3PZ -0.00001 0.00002 -0.00001 -0.00074 0.00075 70 4XX 0.00000 0.00000 0.00000 0.00005 -0.00003 71 4YY 0.00000 0.00000 0.00000 0.00003 -0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00006 73 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00003 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00863 -0.00028 77 2S 0.00000 0.00002 0.00001 -0.00005 0.00003 78 2PX 0.00001 -0.00001 0.00001 -0.00013 -0.00002 79 2PY 0.00000 -0.00001 0.00000 -0.00025 -0.00003 80 2PZ -0.00001 0.00000 -0.00001 -0.00009 0.00000 81 3S -0.00006 -0.00043 -0.00022 0.00741 -0.00270 82 3PX 0.00005 -0.00006 -0.00003 0.00025 0.00105 83 3PY -0.00004 -0.00023 -0.00017 0.00360 -0.00175 84 3PZ 0.00004 -0.00005 -0.00002 0.00037 0.00039 85 4XX 0.00002 -0.00001 0.00001 -0.00040 0.00004 86 4YY 0.00000 -0.00001 0.00000 -0.00043 0.00005 87 4ZZ 0.00001 0.00000 0.00001 -0.00035 0.00003 88 4XY 0.00000 0.00000 0.00000 -0.00015 0.00002 89 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00003 90 4YZ 0.00000 0.00000 -0.00001 -0.00010 0.00000 91 7 C 1S -0.00002 -0.00003 -0.00004 0.01575 -0.00051 92 2S -0.00004 -0.00013 -0.00016 0.00050 -0.00009 93 2PX -0.00003 -0.00003 -0.00004 0.00038 -0.00003 94 2PY -0.00002 -0.00003 -0.00004 -0.00009 -0.00001 95 2PZ 0.00001 0.00003 0.00002 0.00012 -0.00004 96 3S 0.00072 0.00091 0.00115 0.00232 0.00079 97 3PX -0.00020 -0.00008 0.00005 -0.00110 -0.00047 98 3PY 0.00021 0.00040 0.00041 0.00034 -0.00038 99 3PZ -0.00007 -0.00029 -0.00025 -0.00027 -0.00023 100 4XX -0.00005 -0.00004 -0.00004 -0.00044 0.00010 101 4YY -0.00005 -0.00006 -0.00007 -0.00029 0.00006 102 4ZZ -0.00005 -0.00005 -0.00006 -0.00025 0.00002 103 4XY 0.00000 0.00001 0.00001 0.00005 0.00001 104 4XZ 0.00003 0.00001 0.00000 -0.00015 0.00008 105 4YZ 0.00000 -0.00003 -0.00002 0.00004 0.00001 106 8 C 1S 0.00000 0.00005 0.00000 0.00039 0.03747 107 2S 0.00001 0.00012 0.00001 -0.00008 0.00142 108 2PX 0.00001 0.00009 0.00001 -0.00004 0.00026 109 2PY -0.00002 -0.00003 0.00001 0.00001 0.00030 110 2PZ -0.00001 -0.00008 0.00001 -0.00002 0.00009 111 3S -0.00009 -0.00110 -0.00020 0.00110 0.00273 112 3PX 0.00005 -0.00021 -0.00015 -0.00056 -0.00055 113 3PY 0.00013 0.00039 0.00000 -0.00001 -0.00103 114 3PZ 0.00007 0.00017 -0.00009 -0.00020 -0.00025 115 4XX 0.00000 0.00009 0.00001 0.00008 -0.00063 116 4YY 0.00001 0.00011 0.00001 0.00004 -0.00066 117 4ZZ 0.00001 0.00013 0.00001 -0.00002 -0.00048 118 4XY -0.00001 -0.00001 0.00001 0.00003 -0.00011 119 4XZ 0.00000 -0.00002 0.00000 0.00006 -0.00008 120 4YZ -0.00001 -0.00002 0.00001 0.00001 -0.00004 121 9 H 1S 0.00000 0.00000 0.00000 -0.00008 0.00002 122 2S 0.00001 0.00003 -0.00003 -0.00046 0.00062 123 10 H 1S 0.00000 -0.00001 0.00000 0.00004 -0.00006 124 2S 0.00000 -0.00004 -0.00001 0.00046 -0.00039 125 11 H 1S 0.00000 0.00001 0.00000 -0.00006 0.00004 126 2S -0.00001 0.00003 0.00000 -0.00039 0.00044 127 12 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00008 128 2S -0.00001 -0.00004 -0.00006 0.00062 -0.00046 129 13 H 1S -0.00004 -0.00010 -0.00003 -0.00002 0.00001 130 2S -0.00017 0.00006 -0.00026 -0.00012 0.00023 131 14 H 1S 0.00004 0.00012 -0.00003 0.00002 -0.00007 132 2S -0.00015 0.00021 0.00031 0.00005 -0.00020 133 15 S 1S 0.99612 0.00001 0.00001 -0.00001 0.00000 134 2S 0.01485 -0.00006 -0.00006 -0.00004 0.00000 135 2PX 0.00001 0.00002 0.00000 -0.00004 -0.00001 136 2PY 0.00007 0.00000 0.00002 -0.00002 0.00000 137 2PZ 0.00004 0.00001 -0.00001 0.00001 0.00000 138 3S -0.02420 0.00056 0.00060 -0.00021 -0.00008 139 3PX 0.00005 -0.00022 0.00015 0.00025 0.00008 140 3PY -0.00001 0.00018 -0.00013 0.00013 0.00001 141 3PZ -0.00006 -0.00011 0.00022 -0.00008 -0.00001 142 4S 0.00278 -0.00225 -0.00238 0.00098 0.00020 143 4PX -0.00013 0.00054 -0.00092 -0.00084 -0.00008 144 4PY 0.00000 -0.00130 -0.00028 0.00032 0.00014 145 4PZ 0.00008 0.00003 -0.00118 0.00010 0.00003 146 5XX 0.00856 -0.00011 -0.00001 -0.00008 -0.00002 147 5YY 0.00857 0.00003 -0.00018 -0.00002 0.00005 148 5ZZ 0.00856 -0.00009 -0.00003 -0.00009 0.00001 149 5XY -0.00003 -0.00007 0.00003 -0.00006 0.00001 150 5XZ 0.00003 -0.00005 0.00004 0.00001 0.00000 151 5YZ -0.00002 -0.00008 0.00001 -0.00003 -0.00002 152 16 O 1S 0.00004 0.99281 0.00034 0.00004 -0.00001 153 2S 0.00011 0.02593 -0.00010 0.00019 -0.00001 154 2PX -0.00003 0.00039 -0.00002 0.00002 0.00007 155 2PY 0.00008 -0.00076 -0.00003 -0.00001 0.00000 156 2PZ -0.00003 0.00026 -0.00004 0.00000 -0.00001 157 3S -0.00016 0.01119 0.00067 -0.00103 0.00003 158 3PX 0.00007 0.00005 0.00023 -0.00004 -0.00019 159 3PY -0.00012 -0.00026 -0.00008 0.00022 0.00002 160 3PZ 0.00005 0.00024 0.00028 -0.00009 0.00000 161 4XX 0.00009 -0.00793 -0.00008 0.00012 -0.00004 162 4YY -0.00009 -0.00795 -0.00005 0.00010 -0.00006 163 4ZZ 0.00011 -0.00792 -0.00007 0.00010 -0.00007 164 4XY 0.00010 0.00001 -0.00002 0.00000 0.00002 165 4XZ -0.00004 0.00000 -0.00002 -0.00001 -0.00001 166 4YZ 0.00008 0.00000 -0.00003 0.00000 -0.00001 167 17 O 1S 0.00004 -0.00039 0.99281 0.00000 0.00000 168 2S 0.00011 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0.00207 12 4ZZ -0.01638 13 4XY 0.01188 14 4XZ 0.00599 15 4YZ 0.00742 16 2 C 1S 1.99191 17 2S 0.71538 18 2PX 0.72443 19 2PY 0.74769 20 2PZ 0.60675 21 3S 0.45364 22 3PX 0.14986 23 3PY 0.08024 24 3PZ 0.33655 25 4XX -0.00204 26 4YY 0.00485 27 4ZZ -0.01866 28 4XY 0.01071 29 4XZ 0.00591 30 4YZ 0.00667 31 3 C 1S 1.99191 32 2S 0.71269 33 2PX 0.70713 34 2PY 0.76111 35 2PZ 0.60001 36 3S 0.52215 37 3PX 0.25447 38 3PY 0.23081 39 3PZ 0.37195 40 4XX -0.00328 41 4YY 0.01387 42 4ZZ -0.01873 43 4XY 0.00907 44 4XZ 0.00572 45 4YZ 0.00422 46 4 C 1S 1.99189 47 2S 0.70969 48 2PX 0.71847 49 2PY 0.74950 50 2PZ 0.60952 51 3S 0.51712 52 3PX 0.27406 53 3PY 0.17203 54 3PZ 0.38327 55 4XX 0.00473 56 4YY 0.00111 57 4ZZ -0.01751 58 4XY 0.00975 59 4XZ 0.00523 60 4YZ 0.00673 61 5 C 1S 1.99191 62 2S 0.71330 63 2PX 0.72545 64 2PY 0.74362 65 2PZ 0.59775 66 3S 0.52222 67 3PX 0.24755 68 3PY 0.20247 69 3PZ 0.37236 70 4XX -0.00110 71 4YY 0.00516 72 4ZZ -0.01770 73 4XY 0.01217 74 4XZ 0.00529 75 4YZ 0.00647 76 6 C 1S 1.99189 77 2S 0.70990 78 2PX 0.72388 79 2PY 0.73618 80 2PZ 0.61613 81 3S 0.51975 82 3PX 0.24958 83 3PY 0.23843 84 3PZ 0.37535 85 4XX -0.00372 86 4YY 0.01217 87 4ZZ -0.01809 88 4XY 0.01015 89 4XZ 0.00577 90 4YZ 0.00405 91 7 C 1S 1.99196 92 2S 0.69817 93 2PX 0.69706 94 2PY 0.73813 95 2PZ 0.62016 96 3S 0.68095 97 3PX 0.32331 98 3PY 0.33129 99 3PZ 0.41643 100 4XX -0.00437 101 4YY 0.01248 102 4ZZ -0.01504 103 4XY 0.00763 104 4XZ 0.00567 105 4YZ 0.00411 106 8 C 1S 1.99179 107 2S 0.71284 108 2PX 0.72198 109 2PY 0.75821 110 2PZ 0.56069 111 3S 0.62777 112 3PX 0.31157 113 3PY 0.28900 114 3PZ 0.40049 115 4XX 0.00551 116 4YY 0.01168 117 4ZZ -0.01996 118 4XY 0.00728 119 4XZ 0.00501 120 4YZ 0.00345 121 9 H 1S 0.53248 122 2S 0.32784 123 10 H 1S 0.53205 124 2S 0.32789 125 11 H 1S 0.53232 126 2S 0.32579 127 12 H 1S 0.53241 128 2S 0.33019 129 13 H 1S 0.52608 130 2S 0.28960 131 14 H 1S 0.52924 132 2S 0.30013 133 15 S 1S 1.99865 134 2S 1.98947 135 2PX 1.98799 136 2PY 1.98931 137 2PZ 1.98843 138 3S 1.47614 139 3PX 0.79837 140 3PY 0.91996 141 3PZ 0.82086 142 4S 0.45815 143 4PX 0.14969 144 4PY 0.13771 145 4PZ 0.19918 146 5XX 0.02363 147 5YY 0.02812 148 5ZZ 0.01432 149 5XY 0.08249 150 5XZ 0.07430 151 5YZ 0.06584 152 16 O 1S 1.99283 153 2S 0.93893 154 2PX 0.94026 155 2PY 0.95348 156 2PZ 0.92647 157 3S 0.98387 158 3PX 0.61339 159 3PY 0.47541 160 3PZ 0.62472 161 4XX -0.00478 162 4YY 0.00914 163 4ZZ -0.00601 164 4XY 0.00822 165 4XZ 0.00197 166 4YZ 0.00812 167 17 O 1S 1.99283 168 2S 0.93670 169 2PX 0.88040 170 2PY 1.05286 171 2PZ 0.89254 172 3S 0.98411 173 3PX 0.49166 174 3PY 0.69813 175 3PZ 0.53191 176 4XX 0.00785 177 4YY -0.01114 178 4ZZ 0.00344 179 4XY 0.00484 180 4XZ 0.00781 181 4YZ 0.00333 182 18 H 1S 0.52837 183 2S 0.30899 184 19 H 1S 0.52625 185 2S 0.30662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661112 0.412755 -0.015870 -0.033785 -0.014072 0.420035 2 C 0.412755 4.628472 0.412184 -0.015823 -0.033731 -0.012440 3 C -0.015870 0.412184 5.022260 0.574229 -0.023280 -0.059019 4 C -0.033785 -0.015823 0.574229 4.902104 0.447487 -0.025489 5 C -0.014072 -0.033731 -0.023280 0.447487 4.892848 0.572321 6 C 0.420035 -0.012440 -0.059019 -0.025489 0.572321 5.027419 7 C 0.510683 -0.066115 0.011446 -0.000532 0.008134 -0.084356 8 C -0.060238 0.560143 -0.080609 0.008392 -0.000568 0.011725 9 H 0.004390 -0.040901 0.356687 -0.042510 0.004619 0.000333 10 H 0.000743 0.003496 -0.036089 0.358325 -0.041565 0.004332 11 H 0.003619 0.000764 0.004409 -0.041367 0.357171 -0.036796 12 H -0.041523 0.004455 0.000309 0.004549 -0.042413 0.357220 13 H -0.018308 -0.007445 -0.000064 0.000015 -0.000243 0.004446 14 H -0.010810 -0.013027 0.004983 -0.000256 0.000018 -0.000110 15 S -0.007699 -0.000556 0.000079 0.000009 -0.000023 -0.000896 16 O -0.000214 -0.000122 -0.000291 -0.000005 0.000013 -0.000067 17 O 0.000274 0.000084 0.000000 0.000000 0.000000 0.000002 18 H 0.004276 -0.022108 -0.008090 0.000220 0.000021 -0.000187 19 H -0.023714 0.003814 -0.000171 0.000019 0.000193 -0.007045 7 8 9 10 11 12 1 C 0.510683 -0.060238 0.004390 0.000743 0.003619 -0.041523 2 C -0.066115 0.560143 -0.040901 0.003496 0.000764 0.004455 3 C 0.011446 -0.080609 0.356687 -0.036089 0.004409 0.000309 4 C -0.000532 0.008392 -0.042510 0.358325 -0.041367 0.004549 5 C 0.008134 -0.000568 0.004619 -0.041565 0.357171 -0.042413 6 C -0.084356 0.011725 0.000333 0.004332 -0.036796 0.357220 7 C 5.428943 -0.033534 -0.000123 0.000008 -0.000220 -0.009608 8 C -0.033534 5.281502 -0.009573 -0.000221 0.000008 -0.000129 9 H -0.000123 -0.009573 0.586136 -0.005907 -0.000181 0.000017 10 H 0.000008 -0.000221 -0.005907 0.581474 -0.004464 -0.000175 11 H -0.000220 0.000008 -0.000181 -0.004464 0.581238 -0.006057 12 H -0.009608 -0.000129 0.000017 -0.000175 -0.006057 0.588698 13 H 0.348663 0.004981 -0.000007 0.000000 0.000003 0.000047 14 H 0.005766 0.346017 0.000055 0.000003 0.000000 -0.000007 15 S 0.041965 -0.004186 0.000000 0.000000 0.000000 0.000045 16 O -0.004910 0.008239 0.000000 0.000000 0.000000 -0.000001 17 O -0.006210 -0.000032 0.000000 0.000000 0.000000 0.000000 18 H 0.000180 0.355226 0.007279 -0.000017 0.000000 0.000002 19 H 0.357775 0.000176 0.000002 0.000000 -0.000016 0.007177 13 14 15 16 17 18 1 C -0.018308 -0.010810 -0.007699 -0.000214 0.000274 0.004276 2 C -0.007445 -0.013027 -0.000556 -0.000122 0.000084 -0.022108 3 C -0.000064 0.004983 0.000079 -0.000291 0.000000 -0.008090 4 C 0.000015 -0.000256 0.000009 -0.000005 0.000000 0.000220 5 C -0.000243 0.000018 -0.000023 0.000013 0.000000 0.000021 6 C 0.004446 -0.000110 -0.000896 -0.000067 0.000002 -0.000187 7 C 0.348663 0.005766 0.041965 -0.004910 -0.006210 0.000180 8 C 0.004981 0.346017 -0.004186 0.008239 -0.000032 0.355226 9 H -0.000007 0.000055 0.000000 0.000000 0.000000 0.007279 10 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000017 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000047 -0.000007 0.000045 -0.000001 0.000000 0.000002 13 H 0.517282 0.004779 -0.004273 -0.001431 0.002747 -0.000131 14 H 0.004779 0.524691 0.001603 0.002186 0.000121 -0.036559 15 S -0.004273 0.001603 14.710657 0.228590 0.238531 -0.000016 16 O -0.001431 0.002186 0.228590 8.272722 -0.038890 0.000070 17 O 0.002747 0.000121 0.238531 -0.038890 8.280653 -0.000001 18 H -0.000131 -0.036559 -0.000016 0.000070 -0.000001 0.537192 19 H -0.035385 -0.000084 -0.001231 0.000132 -0.000003 0.000002 19 1 C -0.023714 2 C 0.003814 3 C -0.000171 4 C 0.000019 5 C 0.000193 6 C -0.007045 7 C 0.357775 8 C 0.000176 9 H 0.000002 10 H 0.000000 11 H -0.000016 12 H 0.007177 13 H -0.035385 14 H -0.000084 15 S -0.001231 16 O 0.000132 17 O -0.000003 18 H 0.000002 19 H 0.531225 Mulliken charges: 1 1 C 0.208347 2 C 0.186100 3 C -0.163103 4 C -0.135583 5 C -0.126929 6 C -0.171427 7 C -0.507952 8 C -0.387319 9 H 0.139685 10 H 0.140058 11 H 0.141889 12 H 0.137395 13 H 0.184326 14 H 0.170631 15 S 0.797402 16 O -0.466019 17 O -0.477276 18 H 0.162641 19 H 0.167135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208347 2 C 0.186100 3 C -0.023417 4 C 0.004475 5 C 0.014960 6 C -0.034032 7 C -0.156491 8 C -0.054048 15 S 0.797402 16 O -0.466019 17 O -0.477276 APT charges: 1 1 C 0.242584 2 C -0.012304 3 C -0.010664 4 C -0.036801 5 C 0.154052 6 C -0.147927 7 C -0.405950 8 C -0.072741 9 H 0.019748 10 H 0.016287 11 H 0.016720 12 H 0.019672 13 H 0.055488 14 H 0.047519 15 S 1.092948 16 O -0.404136 17 O -0.671346 18 H 0.042181 19 H 0.054669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.242584 2 C -0.012304 3 C 0.009084 4 C -0.020514 5 C 0.170772 6 C -0.128255 7 C -0.295792 8 C 0.016960 15 S 1.092948 16 O -0.404136 17 O -0.671346 Electronic spatial extent (au): = 2197.2007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5056 Y= -1.0236 Z= 0.0892 Tot= 3.6530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4430 YY= -63.7011 ZZ= -70.9212 XY= -2.2255 XZ= 1.3161 YZ= 2.9140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7545 YY= 5.9873 ZZ= -1.2328 XY= -2.2255 XZ= 1.3161 YZ= 2.9140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2171 YYY= 2.6606 ZZZ= -5.9585 XYY= -1.3676 XXY= -1.1891 XXZ= -27.0991 XZZ= 15.8964 YZZ= -1.3304 YYZ= 1.9082 XYZ= 2.7437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2049.3451 YYYY= -518.4443 ZZZZ= -300.7416 XXXY= 10.0723 XXXZ= -2.9605 YYYX= -9.0532 YYYZ= 1.7381 ZZZX= -3.6857 ZZZY= -0.3433 XXYY= -408.2772 XXZZ= -371.5769 YYZZ= -148.9483 XXYZ= 13.3596 YYXZ= 9.5503 ZZXY= -1.2515 N-N= 6.582246594557D+02 E-N=-3.332925857633D+03 KE= 8.524604518171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.043688 120.980981 2 O -19.170880 29.030442 3 O -19.166067 29.030485 4 O -10.225493 15.882045 5 O -10.218352 15.881114 6 O -10.209730 15.879306 7 O -10.208684 15.880041 8 O -10.206304 15.878064 9 O -10.204987 15.881141 10 O -10.204150 15.883038 11 O -10.204113 15.880814 12 O -8.083019 18.518146 13 O -6.046962 17.500035 14 O -6.046470 17.526232 15 O -6.041645 17.523396 16 O -1.094041 2.748828 17 O -1.002572 2.944445 18 O -0.872015 1.483361 19 O -0.794619 1.562866 20 O -0.785870 1.582414 21 O -0.712497 1.622988 22 O -0.662832 1.455968 23 O -0.610996 2.897408 24 O -0.605272 1.479998 25 O -0.577942 1.488219 26 O -0.516292 1.080510 27 O -0.497432 1.169321 28 O -0.480425 1.376383 29 O -0.453649 2.177760 30 O -0.452778 2.324416 31 O -0.449170 2.097988 32 O -0.437423 1.235416 33 O -0.432681 1.404316 34 O -0.420118 1.168977 35 O -0.402074 1.297175 36 O -0.385927 1.027759 37 O -0.364551 1.494127 38 O -0.348357 1.378832 39 O -0.328459 2.179012 40 O -0.314370 2.329014 41 O -0.305812 1.639716 42 O -0.294312 1.179478 43 O -0.286156 1.933039 44 O -0.207322 1.315211 45 V -0.103654 2.039619 46 V -0.073808 1.819033 47 V 0.011324 1.401164 48 V 0.029262 1.490900 49 V 0.079928 2.095173 50 V 0.086968 0.998805 51 V 0.092778 1.762592 52 V 0.107475 1.296880 53 V 0.110512 1.162720 54 V 0.147409 1.205685 55 V 0.157594 1.508288 56 V 0.159873 1.303292 57 V 0.169325 1.225864 58 V 0.189877 1.251950 59 V 0.202003 1.299290 60 V 0.232508 1.814182 61 V 0.275169 1.786429 62 V 0.280378 1.753253 63 V 0.308684 1.497663 64 V 0.318076 1.612946 65 V 0.338253 1.687769 66 V 0.358192 2.407357 67 V 0.378148 1.962842 68 V 0.408023 2.240592 69 V 0.432498 2.569581 70 V 0.474304 1.788831 71 V 0.475919 2.702813 72 V 0.486789 1.800611 73 V 0.509464 1.963549 74 V 0.516218 2.066339 75 V 0.552818 2.067837 76 V 0.555713 2.080989 77 V 0.572871 2.201740 78 V 0.580954 1.729386 79 V 0.594323 2.130261 80 V 0.611078 2.123437 81 V 0.620046 2.079235 82 V 0.633159 2.379431 83 V 0.645256 2.479885 84 V 0.648327 2.234714 85 V 0.649717 2.345926 86 V 0.664196 2.515761 87 V 0.686140 2.509538 88 V 0.696279 2.351439 89 V 0.718434 2.385620 90 V 0.788553 2.619702 91 V 0.804556 2.335190 92 V 0.809344 2.695572 93 V 0.819106 2.592720 94 V 0.819717 2.793028 95 V 0.833177 2.780520 96 V 0.836888 2.737126 97 V 0.844546 2.626914 98 V 0.863106 2.614073 99 V 0.892519 2.598016 100 V 0.927522 2.653755 101 V 0.934141 2.683193 102 V 0.942908 2.635823 103 V 0.965061 2.675385 104 V 0.982199 2.717266 105 V 0.986263 2.772052 106 V 1.010442 2.810812 107 V 1.025848 2.659766 108 V 1.028169 3.258201 109 V 1.043817 3.074088 110 V 1.069820 2.516492 111 V 1.090498 2.368455 112 V 1.098067 2.685322 113 V 1.153938 2.505602 114 V 1.162147 2.873323 115 V 1.187085 3.377456 116 V 1.214742 3.085828 117 V 1.226263 2.467172 118 V 1.259468 2.651684 119 V 1.278833 2.536915 120 V 1.300538 2.628811 121 V 1.343905 2.599355 122 V 1.381112 2.573876 123 V 1.409865 2.592984 124 V 1.442010 2.584112 125 V 1.461607 2.639165 126 V 1.475122 2.676848 127 V 1.488364 2.717589 128 V 1.504281 2.739121 129 V 1.613399 2.823053 130 V 1.659434 2.834881 131 V 1.699037 2.956874 132 V 1.722617 3.169116 133 V 1.750085 2.950925 134 V 1.782453 2.824543 135 V 1.791508 2.868798 136 V 1.801607 2.881299 137 V 1.816381 2.928052 138 V 1.847140 3.010117 139 V 1.869466 3.217456 140 V 1.871335 3.089319 141 V 1.882244 3.167247 142 V 1.912966 3.373418 143 V 1.956820 3.454660 144 V 1.962421 3.491026 145 V 1.967648 3.450666 146 V 2.021965 3.355703 147 V 2.033853 3.264205 148 V 2.046471 3.336173 149 V 2.074257 3.440709 150 V 2.118683 3.504827 151 V 2.162765 3.573714 152 V 2.193109 3.440485 153 V 2.194610 3.567860 154 V 2.220420 3.635760 155 V 2.251924 3.519046 156 V 2.283412 3.562143 157 V 2.306142 3.760599 158 V 2.332542 3.613370 159 V 2.342807 3.776053 160 V 2.365708 3.817657 161 V 2.500992 4.014813 162 V 2.527147 4.018112 163 V 2.596138 4.111728 164 V 2.605048 3.908831 165 V 2.645977 4.442972 166 V 2.701267 4.659192 167 V 2.706679 4.619564 168 V 2.767896 4.581188 169 V 2.791138 4.980742 170 V 2.810344 4.597133 171 V 2.821438 4.677862 172 V 2.949521 4.797009 173 V 3.153159 4.961023 174 V 3.359464 5.209446 175 V 3.640279 10.016894 176 V 3.746433 10.240943 177 V 3.935223 12.710907 178 V 4.059980 10.188678 179 V 4.097943 10.196093 180 V 4.126737 10.176794 181 V 4.172040 10.084124 182 V 4.246331 10.387733 183 V 4.350933 10.122039 184 V 4.393836 10.160965 185 V 4.703896 10.428411 Total kinetic energy from orbitals= 8.524604518171D+02 Exact polarizability: 179.605 -6.358 120.314 17.027 2.031 70.390 Approx polarizability: 318.101 -24.975 233.688 47.039 -5.209 124.735 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7157 -1.7966 -0.3922 -0.0035 -0.0002 0.0019 Low frequencies --- 33.4745 46.5805 67.4500 Diagonal vibrational polarizability: 89.7258125 16.1213274 28.2761787 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 33.4734 46.5790 67.4497 Red. masses -- 9.3979 5.9526 4.7058 Frc consts -- 0.0062 0.0076 0.0126 IR Inten -- 1.1438 0.2508 0.5375 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 -0.03 0.01 -0.12 0.06 0.09 0.01 2 6 0.11 -0.06 0.02 -0.08 0.01 -0.04 -0.05 0.07 0.09 3 6 0.11 0.05 0.07 -0.19 -0.01 0.17 -0.11 0.00 0.16 4 6 0.05 0.11 0.04 -0.21 -0.01 0.22 0.02 -0.03 0.03 5 6 -0.02 0.09 -0.05 -0.13 0.00 0.05 0.19 0.00 -0.17 6 6 -0.03 0.00 -0.08 -0.04 0.01 -0.12 0.20 0.06 -0.16 7 6 -0.01 -0.17 -0.02 -0.02 0.01 -0.14 0.02 0.13 0.10 8 6 0.20 -0.12 0.00 -0.03 0.01 -0.17 -0.10 0.11 0.07 9 1 0.16 0.07 0.13 -0.24 -0.01 0.27 -0.22 -0.02 0.28 10 1 0.05 0.19 0.07 -0.29 -0.02 0.37 -0.01 -0.08 0.05 11 1 -0.07 0.14 -0.08 -0.14 0.00 0.07 0.30 -0.02 -0.30 12 1 -0.09 -0.02 -0.14 0.02 0.02 -0.23 0.32 0.08 -0.28 13 1 0.00 -0.23 0.04 -0.06 0.01 -0.09 -0.08 0.15 0.19 14 1 0.21 -0.19 -0.04 0.06 0.01 -0.36 -0.03 0.15 -0.06 15 16 0.00 -0.03 0.07 0.16 -0.01 0.03 -0.07 -0.10 0.02 16 8 -0.24 -0.24 -0.28 0.22 -0.02 -0.08 -0.02 -0.12 -0.12 17 8 -0.10 0.45 0.18 0.05 0.01 0.16 -0.03 -0.04 -0.02 18 1 0.26 -0.09 0.04 -0.08 0.01 -0.08 -0.19 0.09 0.16 19 1 -0.06 -0.18 -0.08 0.01 0.01 -0.18 0.09 0.15 0.06 4 5 6 A A A Frequencies -- 92.7432 116.8806 142.2262 Red. masses -- 7.4758 13.1471 4.1822 Frc consts -- 0.0379 0.1058 0.0498 IR Inten -- 10.7751 4.7825 7.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 -0.13 -0.02 0.02 -0.08 -0.05 -0.05 0.09 2 6 0.12 0.00 -0.11 -0.03 0.01 -0.08 0.03 -0.04 0.01 3 6 0.05 -0.02 0.04 -0.07 0.02 0.02 -0.01 -0.02 0.09 4 6 0.01 -0.03 0.13 -0.09 0.03 0.05 0.00 0.00 0.03 5 6 0.06 -0.02 0.05 -0.05 0.04 -0.05 0.04 0.00 -0.09 6 6 0.13 0.00 -0.08 -0.01 0.04 -0.12 0.01 -0.03 -0.06 7 6 0.20 0.04 -0.21 -0.03 0.02 -0.05 -0.19 -0.07 0.30 8 6 0.18 0.00 -0.25 0.03 0.01 -0.18 0.16 -0.06 -0.22 9 1 0.02 -0.02 0.07 -0.09 0.02 0.08 -0.02 -0.01 0.15 10 1 -0.06 -0.05 0.25 -0.13 0.03 0.13 -0.01 0.02 0.06 11 1 0.04 -0.03 0.10 -0.04 0.04 -0.06 0.08 0.03 -0.20 12 1 0.17 0.01 -0.13 0.02 0.04 -0.18 0.02 -0.03 -0.11 13 1 0.14 0.03 -0.14 -0.12 0.02 0.06 -0.24 -0.07 0.36 14 1 0.22 0.01 -0.33 0.05 0.01 -0.23 0.23 -0.09 -0.38 15 16 -0.20 0.02 0.08 0.03 -0.07 0.19 -0.03 0.07 -0.02 16 8 -0.11 0.10 0.17 -0.32 -0.16 0.37 0.06 0.11 -0.01 17 8 -0.22 -0.11 0.12 0.49 0.13 -0.36 0.00 -0.02 -0.05 18 1 0.18 0.00 -0.27 0.04 0.01 -0.20 0.21 -0.06 -0.27 19 1 0.23 0.04 -0.22 -0.05 0.02 -0.03 -0.18 -0.07 0.29 7 8 9 A A A Frequencies -- 223.6269 254.7015 376.5627 Red. masses -- 16.0543 3.7443 2.6618 Frc consts -- 0.4730 0.1431 0.2224 IR Inten -- 46.9104 3.8048 2.9759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 -0.07 -0.01 0.14 -0.05 0.00 -0.03 2 6 0.02 -0.06 -0.02 -0.09 -0.02 0.16 -0.05 -0.03 -0.02 3 6 0.05 -0.01 -0.07 -0.09 -0.01 0.16 -0.04 0.02 -0.01 4 6 -0.01 0.00 -0.01 0.07 0.02 -0.16 -0.02 0.00 -0.01 5 6 -0.08 -0.01 0.06 0.06 0.03 -0.13 -0.02 -0.01 -0.01 6 6 -0.04 -0.04 -0.02 -0.10 0.00 0.18 -0.02 -0.04 -0.01 7 6 0.04 -0.04 -0.11 0.12 0.01 -0.16 0.02 0.26 0.01 8 6 0.01 -0.09 0.10 0.04 -0.02 -0.13 0.13 -0.21 0.08 9 1 0.11 0.00 -0.12 -0.13 -0.01 0.25 -0.03 0.03 -0.01 10 1 0.01 0.03 -0.01 0.16 0.04 -0.33 -0.02 -0.02 -0.01 11 1 -0.15 0.00 0.15 0.14 0.04 -0.28 -0.03 0.01 -0.02 12 1 -0.08 -0.05 0.00 -0.16 -0.01 0.27 -0.02 -0.04 -0.02 13 1 -0.09 -0.08 0.08 0.18 0.00 -0.22 -0.15 0.46 -0.05 14 1 -0.02 -0.13 0.15 0.11 -0.01 -0.29 0.10 -0.46 0.05 15 16 -0.32 0.04 0.36 0.00 0.00 0.02 0.01 0.00 -0.01 16 8 0.43 0.13 -0.39 0.02 0.00 -0.01 -0.01 0.00 0.00 17 8 0.21 0.04 -0.26 0.02 0.01 0.00 0.00 0.00 0.01 18 1 0.02 -0.08 0.18 0.08 -0.02 -0.24 0.34 -0.12 0.22 19 1 0.11 -0.04 -0.19 0.17 0.02 -0.25 0.24 0.33 0.19 10 11 12 A A A Frequencies -- 421.0191 447.6147 455.1739 Red. masses -- 2.5242 2.3063 2.8772 Frc consts -- 0.2636 0.2723 0.3512 IR Inten -- 1.2723 1.9850 4.8375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 0.02 -0.07 -0.02 0.18 0.00 -0.01 0.10 2 6 -0.05 0.15 0.01 0.00 -0.03 -0.04 -0.15 -0.05 0.20 3 6 -0.08 0.02 -0.05 0.04 0.01 -0.13 0.00 0.02 -0.09 4 6 0.00 -0.11 0.01 -0.12 0.01 0.14 -0.03 0.04 -0.05 5 6 0.05 -0.09 0.02 0.06 0.04 -0.11 -0.05 0.05 0.16 6 6 0.06 0.06 0.03 -0.01 0.02 0.02 0.12 0.05 -0.15 7 6 -0.10 -0.08 -0.08 0.07 0.00 -0.02 0.07 -0.02 0.02 8 6 0.15 -0.02 0.06 -0.02 -0.03 -0.01 -0.03 -0.06 -0.06 9 1 -0.20 -0.02 -0.14 0.09 0.02 -0.14 0.22 0.06 -0.40 10 1 -0.02 -0.18 -0.01 -0.22 -0.02 0.34 0.10 0.02 -0.33 11 1 0.11 -0.14 0.01 0.24 0.05 -0.41 -0.06 0.01 0.24 12 1 0.20 0.11 0.07 0.08 0.03 -0.22 0.19 0.06 -0.38 13 1 0.07 -0.33 0.03 0.20 0.01 -0.18 -0.04 -0.09 0.22 14 1 0.08 -0.34 0.10 -0.21 -0.03 0.39 0.01 -0.09 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 16 8 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 18 1 0.46 0.08 0.10 0.13 -0.03 -0.34 0.08 -0.06 -0.24 19 1 -0.32 -0.15 -0.29 0.06 0.00 0.00 0.20 -0.01 -0.25 13 14 15 A A A Frequencies -- 496.7849 501.6828 594.4121 Red. masses -- 7.3168 6.3383 6.4074 Frc consts -- 1.0639 0.9399 1.3338 IR Inten -- 15.6439 17.9243 1.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 -0.02 0.17 0.01 -0.02 -0.14 -0.07 -0.06 2 6 -0.07 -0.07 -0.15 -0.04 -0.06 -0.18 -0.15 -0.02 -0.08 3 6 -0.16 0.04 -0.02 -0.15 0.04 -0.02 -0.01 0.31 -0.01 4 6 -0.12 0.07 -0.10 -0.12 0.06 -0.09 0.23 0.10 0.15 5 6 0.09 0.14 0.04 0.10 0.13 0.02 0.26 0.06 0.12 6 6 0.08 0.11 0.09 0.06 0.11 0.12 0.13 -0.28 0.07 7 6 0.11 -0.10 0.10 0.10 -0.10 0.09 -0.15 -0.01 -0.10 8 6 -0.08 -0.15 -0.01 -0.07 -0.15 -0.01 -0.15 -0.08 -0.07 9 1 -0.14 0.06 0.17 -0.17 0.06 0.24 0.01 0.31 -0.04 10 1 -0.18 -0.07 -0.06 -0.21 -0.08 0.02 0.17 -0.19 0.11 11 1 0.13 0.04 0.19 0.14 0.03 0.15 0.09 0.27 0.00 12 1 -0.11 0.07 0.19 -0.14 0.06 0.26 0.14 -0.27 0.06 13 1 0.22 -0.22 0.13 0.17 -0.25 0.18 -0.13 -0.04 -0.10 14 1 -0.06 -0.33 -0.10 -0.09 -0.33 -0.01 -0.14 -0.06 -0.09 15 16 -0.06 -0.15 -0.07 0.05 0.14 0.06 0.00 0.00 0.00 16 8 0.22 0.04 0.20 -0.19 -0.03 -0.17 0.00 0.00 0.00 17 8 -0.10 0.27 -0.06 0.08 -0.24 0.06 0.00 0.00 0.00 18 1 -0.01 -0.10 0.22 0.00 -0.09 0.24 -0.18 -0.09 -0.05 19 1 -0.12 -0.14 0.16 -0.07 -0.15 0.03 -0.17 -0.02 -0.14 16 17 18 A A A Frequencies -- 654.0359 710.9129 735.3783 Red. masses -- 1.1184 1.1547 4.0370 Frc consts -- 0.2819 0.3438 1.2863 IR Inten -- 10.9837 6.1209 1.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.16 -0.07 2 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.18 0.02 3 6 -0.02 0.00 0.04 0.04 0.00 -0.06 0.17 -0.17 0.07 4 6 0.04 0.01 -0.06 -0.01 0.00 0.03 0.06 -0.01 0.05 5 6 -0.01 0.00 0.02 0.03 0.01 -0.06 0.05 0.05 0.02 6 6 0.02 -0.01 -0.05 -0.01 0.00 0.02 0.04 0.23 0.06 7 6 -0.01 0.01 0.01 0.00 0.02 0.01 -0.16 0.09 -0.09 8 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.10 -0.17 -0.05 9 1 -0.16 -0.02 0.32 -0.02 -0.01 0.07 0.32 -0.13 0.08 10 1 -0.06 -0.01 0.12 -0.13 -0.01 0.25 0.11 0.14 0.03 11 1 -0.14 -0.01 0.25 -0.08 -0.01 0.15 0.16 -0.06 0.05 12 1 -0.08 -0.02 0.13 -0.18 -0.02 0.33 0.16 0.28 0.14 13 1 -0.03 0.01 0.03 -0.30 -0.08 0.45 -0.08 -0.04 -0.05 14 1 -0.25 0.01 0.54 0.05 0.01 -0.13 -0.11 0.00 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.26 -0.01 -0.56 -0.06 0.00 0.07 -0.26 -0.25 -0.20 19 1 0.03 0.01 -0.03 0.32 0.04 -0.55 -0.46 0.03 -0.06 19 20 21 A A A Frequencies -- 756.2161 811.3837 857.4275 Red. masses -- 2.9854 1.2994 1.4607 Frc consts -- 1.0059 0.5040 0.6327 IR Inten -- 0.5815 20.3582 0.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.23 0.03 0.00 -0.05 0.04 0.00 -0.07 2 6 0.11 -0.02 -0.22 0.03 0.00 -0.07 -0.02 0.00 0.06 3 6 0.00 -0.02 0.06 -0.04 -0.01 0.08 0.03 0.00 -0.07 4 6 0.08 0.01 -0.11 -0.02 0.00 0.04 0.02 0.01 -0.07 5 6 -0.06 -0.01 0.11 -0.02 0.00 0.02 -0.03 0.00 0.07 6 6 0.04 0.03 -0.06 -0.03 -0.01 0.06 -0.05 -0.01 0.10 7 6 -0.01 0.02 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 8 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 9 1 -0.17 -0.03 0.41 0.15 0.02 -0.28 -0.21 -0.02 0.40 10 1 -0.01 0.02 0.06 0.24 0.04 -0.46 -0.17 -0.03 0.30 11 1 -0.02 -0.01 0.06 0.17 0.04 -0.34 0.21 0.03 -0.38 12 1 0.22 0.06 -0.35 0.08 0.01 -0.16 0.28 0.04 -0.50 13 1 0.03 -0.06 0.03 -0.20 -0.06 0.32 -0.18 -0.01 0.20 14 1 0.00 0.01 -0.03 -0.15 -0.01 0.32 0.06 0.02 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.02 0.39 0.07 0.01 -0.13 0.04 -0.01 -0.11 19 1 0.20 0.03 -0.43 0.20 0.02 -0.33 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 874.7475 901.8684 930.5963 Red. masses -- 3.6742 1.3290 1.4139 Frc consts -- 1.6565 0.6369 0.7214 IR Inten -- 1.0838 103.1266 41.1229 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.02 -0.04 -0.01 0.06 -0.01 0.00 0.02 2 6 -0.12 0.03 -0.05 0.01 0.00 -0.03 0.03 0.00 -0.08 3 6 0.06 0.10 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.22 -0.03 0.10 0.00 -0.01 0.01 -0.01 0.00 0.02 5 6 -0.17 -0.16 -0.10 0.00 0.00 -0.01 -0.01 -0.01 0.00 6 6 -0.10 0.05 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 7 6 0.14 0.02 0.09 0.09 0.00 -0.11 0.00 0.00 0.00 8 6 -0.13 -0.07 -0.07 0.00 0.01 0.01 -0.07 0.00 0.15 9 1 -0.06 0.06 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 10 1 0.22 0.18 0.21 0.02 -0.01 -0.04 0.08 0.02 -0.14 11 1 -0.30 -0.01 -0.17 -0.05 0.00 0.08 0.01 0.00 -0.02 12 1 0.04 0.08 -0.04 -0.01 0.00 0.02 -0.03 0.00 0.06 13 1 0.35 -0.26 0.20 -0.46 -0.07 0.59 0.04 -0.01 -0.03 14 1 -0.18 -0.42 -0.07 0.00 0.01 0.01 0.28 -0.01 -0.61 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.02 0.08 0.01 0.01 -0.01 0.29 -0.02 -0.63 19 1 -0.14 -0.06 -0.02 -0.35 -0.05 0.52 0.01 0.00 -0.04 25 26 27 A A A Frequencies -- 973.6987 976.2563 978.4257 Red. masses -- 1.8673 1.3438 1.9116 Frc consts -- 1.0431 0.7546 1.0782 IR Inten -- 0.7055 2.5953 1.8611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 2 6 -0.04 0.04 -0.03 -0.02 0.01 0.02 0.04 -0.04 0.02 3 6 0.01 -0.05 0.00 0.06 -0.03 -0.08 -0.06 0.16 -0.06 4 6 0.11 -0.09 0.04 -0.04 0.00 0.06 0.02 -0.03 0.04 5 6 0.02 0.09 0.03 -0.03 0.02 0.07 -0.04 -0.10 -0.01 6 6 -0.02 0.14 -0.01 0.04 -0.03 -0.07 0.00 0.13 -0.01 7 6 -0.02 -0.11 -0.02 0.01 0.02 -0.01 0.00 -0.06 0.00 8 6 -0.05 0.04 -0.02 -0.01 0.02 -0.03 0.06 -0.08 0.02 9 1 -0.14 -0.10 -0.07 -0.22 -0.06 0.52 -0.24 0.13 0.11 10 1 0.10 -0.14 0.05 0.21 0.08 -0.41 0.10 -0.12 -0.18 11 1 0.07 0.09 -0.03 0.18 0.08 -0.37 0.11 -0.18 -0.11 12 1 -0.14 0.11 -0.02 -0.24 -0.08 0.36 0.05 0.16 0.22 13 1 -0.35 0.35 -0.19 0.06 -0.06 0.03 -0.17 0.17 -0.08 14 1 -0.08 -0.31 -0.05 -0.05 -0.12 0.02 0.11 0.47 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.16 0.12 0.05 0.06 0.15 -0.42 -0.25 -0.14 19 1 0.50 0.03 0.24 -0.12 -0.01 0.02 0.23 0.00 0.12 28 29 30 A A A Frequencies -- 998.2752 1037.2652 1093.0862 Red. masses -- 1.2950 1.7723 16.9596 Frc consts -- 0.7604 1.1235 11.9392 IR Inten -- 0.3600 6.8346 157.7049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 2 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 3 6 0.03 0.00 -0.05 0.05 0.04 0.03 -0.02 -0.01 -0.01 4 6 -0.04 -0.01 0.07 -0.09 0.12 -0.04 0.02 -0.01 0.01 5 6 0.05 0.01 -0.08 -0.01 -0.15 -0.02 0.01 0.02 0.01 6 6 -0.04 0.00 0.07 0.07 0.00 0.03 -0.03 0.01 -0.02 7 6 -0.01 0.00 0.00 -0.02 -0.06 -0.03 0.01 0.02 -0.04 8 6 0.00 0.00 -0.01 -0.05 0.03 -0.03 0.00 -0.03 -0.01 9 1 -0.18 -0.03 0.34 0.32 0.13 0.17 -0.08 -0.03 -0.07 10 1 0.23 0.04 -0.43 -0.05 0.39 0.01 0.01 -0.05 0.01 11 1 -0.27 -0.04 0.53 0.17 -0.35 0.05 0.00 0.04 0.00 12 1 0.23 0.04 -0.41 0.32 0.08 0.20 -0.13 -0.02 -0.05 13 1 0.00 0.02 -0.02 -0.22 0.18 -0.09 -0.03 -0.02 0.05 14 1 -0.02 -0.03 0.02 -0.09 -0.27 -0.04 0.00 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.11 0.31 0.12 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.24 -0.59 0.18 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.46 -0.04 -0.39 18 1 0.01 0.01 0.04 0.21 0.13 0.10 -0.03 -0.04 -0.03 19 1 0.04 0.00 -0.01 0.24 0.01 0.14 -0.14 0.00 0.04 31 32 33 A A A Frequencies -- 1194.6975 1201.8948 1281.6801 Red. masses -- 1.3604 1.0967 1.8022 Frc consts -- 1.1440 0.9334 1.7443 IR Inten -- 2.3345 1.2860 17.4999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.00 -0.05 -0.01 0.03 0.15 0.03 2 6 -0.04 0.06 -0.02 -0.02 0.03 -0.01 -0.10 0.11 -0.05 3 6 -0.01 -0.09 -0.01 0.00 0.00 0.00 0.04 -0.04 0.02 4 6 0.01 0.04 0.01 0.02 0.02 0.01 -0.01 -0.02 -0.01 5 6 -0.01 0.03 0.00 0.03 -0.01 0.02 0.02 -0.01 0.01 6 6 0.05 -0.06 0.02 -0.02 0.02 -0.01 -0.02 -0.05 -0.01 7 6 0.01 -0.05 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 8 6 0.03 -0.05 0.01 0.01 -0.01 0.00 0.03 -0.06 0.02 9 1 -0.39 -0.21 -0.21 -0.28 -0.09 -0.15 0.51 0.11 0.28 10 1 0.10 0.58 0.10 0.10 0.46 0.09 -0.02 -0.08 -0.02 11 1 -0.24 0.27 -0.11 0.43 -0.44 0.19 0.06 -0.05 0.03 12 1 0.28 0.01 0.16 -0.39 -0.10 -0.23 -0.47 -0.20 -0.28 13 1 -0.08 0.07 -0.04 0.05 -0.04 0.03 -0.12 0.10 -0.04 14 1 0.04 0.13 0.02 0.01 0.04 0.01 0.05 0.17 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 18 1 -0.19 -0.13 -0.08 -0.04 -0.02 -0.02 -0.22 -0.15 -0.09 19 1 0.17 -0.01 0.10 -0.10 0.00 -0.06 0.24 -0.01 0.15 34 35 36 A A A Frequencies -- 1287.6949 1334.8926 1387.6960 Red. masses -- 15.2495 2.5526 1.4478 Frc consts -- 14.8981 2.6799 1.6426 IR Inten -- 129.8911 22.7460 2.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.03 0.14 0.17 0.10 -0.06 0.06 -0.03 2 6 0.04 -0.06 0.02 0.19 -0.07 0.08 0.04 0.06 0.02 3 6 -0.01 0.02 -0.01 -0.05 0.03 -0.02 0.08 -0.01 0.04 4 6 0.00 0.01 0.00 0.00 0.05 0.00 -0.02 0.06 0.00 5 6 -0.02 0.01 -0.01 0.02 -0.05 0.01 -0.01 0.05 0.00 6 6 0.01 0.03 0.01 -0.02 -0.06 -0.01 -0.06 -0.06 -0.04 7 6 0.00 0.03 0.02 -0.08 -0.02 -0.06 0.03 -0.02 0.01 8 6 -0.01 0.04 0.00 -0.08 -0.02 -0.04 -0.02 -0.03 -0.01 9 1 -0.26 -0.05 -0.13 -0.38 -0.06 -0.21 -0.29 -0.13 -0.16 10 1 0.01 0.06 0.01 -0.03 -0.07 -0.02 -0.10 -0.44 -0.09 11 1 0.00 -0.01 0.01 -0.12 0.09 -0.05 0.31 -0.29 0.13 12 1 0.24 0.10 0.14 -0.40 -0.19 -0.23 0.25 0.04 0.14 13 1 0.12 -0.05 -0.01 -0.34 0.29 -0.16 0.15 -0.18 0.09 14 1 -0.02 -0.05 0.00 -0.13 -0.38 -0.06 -0.06 -0.27 -0.03 15 16 0.30 -0.21 0.24 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.19 0.42 -0.14 -0.01 0.02 0.00 0.00 0.00 0.00 17 8 -0.42 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.09 0.07 0.01 0.00 0.01 -0.25 -0.13 -0.12 19 1 -0.12 0.00 -0.12 -0.04 0.00 -0.06 0.27 0.04 0.19 37 38 39 A A A Frequencies -- 1456.3759 1472.9572 1503.4465 Red. masses -- 2.1228 1.4318 1.7018 Frc consts -- 2.6528 1.8303 2.2664 IR Inten -- 7.9214 8.1577 6.3299 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.16 0.05 0.07 0.05 0.05 -0.06 0.02 -0.04 2 6 -0.04 0.18 -0.02 -0.08 -0.06 -0.04 -0.06 -0.06 -0.03 3 6 0.11 -0.01 0.06 0.03 -0.02 0.01 0.10 0.00 0.05 4 6 -0.04 0.04 -0.02 0.03 0.05 0.02 -0.04 0.11 -0.01 5 6 -0.04 -0.04 -0.02 -0.04 0.05 -0.02 0.02 -0.11 0.00 6 6 0.07 0.04 0.04 -0.05 -0.06 -0.03 0.08 0.06 0.05 7 6 -0.01 0.03 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 8 6 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 -0.14 -0.08 -0.08 -0.13 -0.08 -0.07 -0.37 -0.15 -0.19 10 1 -0.11 -0.33 -0.09 -0.01 -0.23 -0.03 -0.12 -0.30 -0.09 11 1 -0.15 0.06 -0.07 0.23 -0.24 0.10 -0.25 0.16 -0.12 12 1 -0.03 0.00 -0.02 0.24 0.03 0.14 -0.38 -0.09 -0.22 13 1 -0.23 0.31 -0.14 -0.22 0.30 -0.12 0.14 -0.19 0.08 14 1 -0.03 -0.21 -0.01 0.08 0.49 0.03 0.05 0.32 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.34 -0.18 -0.15 0.38 0.14 0.18 0.28 0.12 0.13 19 1 -0.45 -0.08 -0.32 -0.23 -0.08 -0.18 0.20 0.04 0.15 40 41 42 A A A Frequencies -- 1590.9932 1610.9126 1641.9910 Red. masses -- 7.2433 2.5028 3.4121 Frc consts -- 10.8025 3.8266 5.4202 IR Inten -- 37.1112 68.0903 0.9116 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 0.19 -0.09 0.10 0.10 0.01 0.06 2 6 -0.01 0.09 0.00 0.01 0.09 0.00 -0.17 -0.20 -0.08 3 6 -0.20 -0.24 -0.12 -0.01 -0.01 0.00 -0.05 -0.05 -0.03 4 6 0.11 0.35 0.09 0.01 -0.01 0.01 0.08 0.10 0.05 5 6 0.30 -0.24 0.14 -0.06 0.04 -0.03 -0.09 0.02 -0.05 6 6 -0.30 0.10 -0.15 0.02 -0.01 0.01 0.07 -0.01 0.03 7 6 0.00 0.04 -0.01 -0.19 0.08 -0.12 -0.09 0.02 -0.05 8 6 0.02 -0.01 0.01 -0.05 -0.08 -0.02 0.17 0.21 0.08 9 1 0.28 -0.12 0.12 0.05 0.01 0.03 -0.01 -0.05 -0.01 10 1 0.03 -0.24 0.00 0.01 -0.05 0.00 0.04 -0.20 0.01 11 1 -0.15 0.28 -0.05 0.04 -0.08 0.01 0.07 -0.18 0.02 12 1 0.18 0.29 0.13 0.08 0.00 0.05 -0.03 -0.05 -0.02 13 1 0.06 -0.08 0.07 0.21 -0.55 0.15 0.01 -0.12 -0.01 14 1 0.03 0.04 0.01 0.01 0.32 -0.01 0.10 -0.56 0.05 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.04 -0.03 0.21 0.02 0.10 -0.52 -0.03 -0.24 19 1 -0.03 0.02 -0.01 0.39 0.25 0.32 0.13 0.09 0.10 43 44 45 A A A Frequencies -- 1704.7233 3181.8049 3184.7907 Red. masses -- 5.3721 1.0692 1.0750 Frc consts -- 9.1982 6.3778 6.4243 IR Inten -- 12.4797 0.9869 0.6024 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.14 -0.11 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.22 0.18 0.12 0.00 -0.01 0.00 -0.01 0.03 0.00 4 6 -0.17 -0.20 -0.10 -0.01 0.00 -0.01 0.02 -0.01 0.01 5 6 0.23 -0.06 0.11 0.02 0.02 0.01 -0.02 -0.03 -0.01 6 6 -0.25 0.01 -0.13 0.01 -0.04 0.00 -0.01 0.04 0.00 7 6 -0.06 0.02 -0.04 -0.04 0.03 -0.03 -0.03 0.02 -0.02 8 6 0.06 0.08 0.03 0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.33 0.03 -0.16 -0.05 0.17 -0.01 0.09 -0.32 0.03 10 1 -0.10 0.37 -0.02 0.16 -0.04 0.08 -0.28 0.07 -0.14 11 1 -0.13 0.35 -0.03 -0.20 -0.24 -0.13 0.27 0.32 0.17 12 1 0.22 0.19 0.14 -0.13 0.45 -0.03 0.11 -0.41 0.03 13 1 0.00 -0.09 0.01 0.25 0.29 0.23 0.22 0.24 0.20 14 1 0.05 -0.14 0.02 -0.09 0.02 -0.04 -0.04 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 0.01 -0.07 0.04 -0.13 0.02 0.01 -0.03 0.01 19 1 0.08 0.06 0.06 0.12 -0.59 0.04 0.10 -0.49 0.03 46 47 48 A A A Frequencies -- 3188.1036 3192.3404 3201.9597 Red. masses -- 1.0785 1.0695 1.0950 Frc consts -- 6.4583 6.4214 6.6142 IR Inten -- 0.1961 2.4771 29.6528 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 6 0.01 -0.05 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 4 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.03 0.00 0.02 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 -0.02 6 6 -0.01 0.03 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.04 0.01 0.02 0.05 0.01 0.00 0.00 0.00 9 1 -0.16 0.58 -0.05 0.11 -0.40 0.03 -0.11 0.40 -0.03 10 1 0.24 -0.07 0.12 -0.26 0.07 -0.13 -0.34 0.08 -0.17 11 1 0.11 0.13 0.07 -0.04 -0.05 -0.03 0.37 0.43 0.23 12 1 0.11 -0.40 0.03 -0.07 0.25 -0.02 -0.14 0.51 -0.04 13 1 0.01 0.01 0.01 -0.07 -0.08 -0.06 -0.02 -0.02 -0.02 14 1 -0.28 0.05 -0.13 -0.38 0.06 -0.17 0.04 0.00 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.47 0.08 0.20 -0.63 0.10 -0.01 0.05 -0.01 19 1 0.00 0.01 0.00 -0.04 0.17 -0.01 -0.01 0.03 0.00 49 50 51 A A A Frequencies -- 3213.5623 3269.2078 3282.0832 Red. masses -- 1.0976 1.1156 1.1136 Frc consts -- 6.6781 7.0249 7.0677 IR Inten -- 24.8008 4.8224 2.3142 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 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 -0.09 -0.03 -0.01 -0.02 -0.01 8 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.08 0.05 -0.04 9 1 0.10 -0.36 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.64 -0.17 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.30 0.36 0.19 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.23 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.45 0.48 0.41 0.11 0.12 0.10 14 1 -0.02 0.00 -0.01 -0.16 0.02 -0.07 0.75 -0.11 0.34 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.01 -0.04 0.12 -0.02 0.14 -0.48 0.07 19 1 0.00 0.02 0.00 -0.13 0.56 -0.05 -0.02 0.11 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 956.307973143.981613485.37876 X 0.99988 0.00012 0.01571 Y -0.00037 0.99987 0.01584 Z -0.01570 -0.01585 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09057 0.02755 0.02485 Rotational constants (GHZ): 1.88720 0.57403 0.51780 Zero-point vibrational energy 370509.3 (Joules/Mol) 88.55384 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.16 67.02 97.05 133.44 168.16 (Kelvin) 204.63 321.75 366.46 541.79 605.75 644.02 654.89 714.76 721.81 855.23 941.01 1022.84 1058.04 1088.02 1167.40 1233.65 1258.56 1297.59 1338.92 1400.93 1404.61 1407.73 1436.29 1492.39 1572.71 1718.90 1729.26 1844.05 1852.70 1920.61 1996.58 2095.40 2119.25 2163.12 2289.08 2317.74 2362.46 2452.71 4577.90 4582.20 4586.96 4593.06 4606.90 4623.59 4703.66 4722.18 Zero-point correction= 0.141120 (Hartree/Particle) Thermal correction to Energy= 0.152386 Thermal correction to Enthalpy= 0.153330 Thermal correction to Gibbs Free Energy= 0.102018 Sum of electronic and zero-point Energies= -858.059901 Sum of electronic and thermal Energies= -858.048635 Sum of electronic and thermal Enthalpies= -858.047691 Sum of electronic and thermal Free Energies= -858.099003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.624 39.975 107.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.728 Vibrational 93.846 34.013 36.004 Vibration 1 0.594 1.983 5.612 Vibration 2 0.595 1.979 4.958 Vibration 3 0.598 1.970 4.226 Vibration 4 0.602 1.954 3.601 Vibration 5 0.608 1.935 3.151 Vibration 6 0.616 1.911 2.774 Vibration 7 0.649 1.805 1.930 Vibration 8 0.665 1.755 1.698 Vibration 9 0.747 1.520 1.053 Vibration 10 0.784 1.425 0.889 Vibration 11 0.807 1.366 0.803 Vibration 12 0.814 1.349 0.780 Vibration 13 0.852 1.257 0.666 Vibration 14 0.857 1.246 0.654 Vibration 15 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.118918D-46 -46.924754 -108.048239 Total V=0 0.967352D+18 17.985585 41.413339 Vib (Bot) 0.119873D-60 -60.921278 -140.276427 Vib (Bot) 1 0.618400D+01 0.791269 1.821965 Vib (Bot) 2 0.443954D+01 0.647338 1.490550 Vib (Bot) 3 0.305877D+01 0.485546 1.118011 Vib (Bot) 4 0.221585D+01 0.345541 0.795638 Vib (Bot) 5 0.174968D+01 0.242958 0.559431 Vib (Bot) 6 0.142880D+01 0.154971 0.356835 Vib (Bot) 7 0.883172D+00 -0.053955 -0.124236 Vib (Bot) 8 0.764556D+00 -0.116591 -0.268460 Vib (Bot) 9 0.481298D+00 -0.317586 -0.731269 Vib (Bot) 10 0.416733D+00 -0.380142 -0.875309 Vib (Bot) 11 0.383854D+00 -0.415834 -0.957492 Vib (Bot) 12 0.375165D+00 -0.425778 -0.980390 Vib (Bot) 13 0.331776D+00 -0.479154 -1.103294 Vib (Bot) 14 0.327114D+00 -0.485301 -1.117446 Vib (Bot) 15 0.252648D+00 -0.597483 -1.375756 Vib (V=0) 0.975125D+04 3.989060 9.185151 Vib (V=0) 1 0.670418D+01 0.826346 1.902731 Vib (V=0) 2 0.496760D+01 0.696147 1.602938 Vib (V=0) 3 0.359936D+01 0.556225 1.280757 Vib (V=0) 4 0.277157D+01 0.442725 1.019412 Vib (V=0) 5 0.231972D+01 0.365435 0.841445 Vib (V=0) 6 0.201376D+01 0.304008 0.700004 Vib (V=0) 7 0.151489D+01 0.180380 0.415340 Vib (V=0) 8 0.141353D+01 0.150307 0.346094 Vib (V=0) 9 0.119401D+01 0.077007 0.177316 Vib (V=0) 10 0.115090D+01 0.061036 0.140541 Vib (V=0) 11 0.113035D+01 0.053214 0.122529 Vib (V=0) 12 0.112510D+01 0.051191 0.117871 Vib (V=0) 13 0.110006D+01 0.041418 0.095367 Vib (V=0) 14 0.109750D+01 0.040404 0.093033 Vib (V=0) 15 0.106021D+01 0.025390 0.058464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.115880D+07 6.064010 13.962900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004333 -0.000000107 -0.000002333 2 6 0.000018832 -0.000001676 0.000014502 3 6 -0.000003164 -0.000008732 -0.000001728 4 6 0.000002697 -0.000001283 0.000001590 5 6 -0.000003254 -0.000000929 -0.000000098 6 6 0.000001260 0.000005385 0.000001944 7 6 0.000010544 0.000004140 0.000006137 8 6 -0.000003019 0.000014397 -0.000004446 9 1 -0.000001483 0.000000700 -0.000001175 10 1 0.000000108 -0.000001304 0.000000311 11 1 0.000000961 0.000000057 -0.000000971 12 1 -0.000000358 -0.000001297 -0.000000823 13 1 -0.000005100 -0.000000362 -0.000001891 14 1 -0.000017922 0.000000406 -0.000007458 15 16 0.000003445 0.000013542 0.000005515 16 8 -0.000004097 -0.000018456 -0.000003898 17 8 -0.000000706 0.000003294 -0.000000985 18 1 -0.000001327 -0.000006402 -0.000001390 19 1 -0.000001750 -0.000001372 -0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018832 RMS 0.000006249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023715 RMS 0.000004337 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 --- 0.00157 0.00182 0.00412 0.01152 0.01292 Eigenvalues --- 0.01395 0.01469 0.01704 0.02026 0.02093 Eigenvalues --- 0.02202 0.02301 0.02402 0.02570 0.02703 Eigenvalues --- 0.02856 0.02964 0.03211 0.04456 0.05194 Eigenvalues --- 0.08388 0.11107 0.11185 0.11485 0.11916 Eigenvalues --- 0.12521 0.12664 0.16351 0.17714 0.18759 Eigenvalues --- 0.19054 0.20346 0.27042 0.31175 0.32417 Eigenvalues --- 0.35162 0.35881 0.36059 0.36098 0.36295 Eigenvalues --- 0.36372 0.36640 0.36759 0.36962 0.37228 Eigenvalues --- 0.51366 0.53198 0.54479 0.55037 0.57471 Eigenvalues --- 0.58686 Angle between quadratic step and forces= 65.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80940 0.00000 0.00000 0.00000 0.00000 2.80939 R2 2.74389 0.00000 0.00000 0.00000 0.00000 2.74389 R3 2.58417 0.00000 0.00000 -0.00001 -0.00001 2.58416 R4 2.75368 0.00000 0.00000 -0.00002 -0.00002 2.75366 R5 2.56585 0.00002 0.00000 0.00004 0.00004 2.56589 R6 2.55890 0.00000 0.00000 0.00001 0.00001 2.55891 R7 2.05380 0.00000 0.00000 0.00000 0.00000 2.05381 R8 2.72973 0.00000 0.00000 0.00000 0.00000 2.72973 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.56406 0.00000 0.00000 -0.00001 -0.00001 2.56405 R11 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R12 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R13 2.04782 0.00001 0.00000 0.00001 0.00001 2.04783 R14 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R15 2.04556 0.00002 0.00000 0.00005 0.00005 2.04561 R16 2.05203 -0.00001 0.00000 -0.00001 -0.00001 2.05202 R17 6.16234 0.00000 0.00000 -0.00018 -0.00018 6.16216 R18 5.11182 0.00000 0.00000 0.00001 0.00001 5.11184 R19 2.78922 -0.00002 0.00000 -0.00004 -0.00004 2.78918 R20 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 A1 2.04281 0.00000 0.00000 0.00001 0.00001 2.04282 A2 2.15693 0.00000 0.00000 -0.00001 -0.00001 2.15692 A3 2.08332 0.00000 0.00000 -0.00001 -0.00001 2.08331 A4 2.05203 0.00000 0.00000 -0.00002 -0.00002 2.05201 A5 2.15073 0.00000 0.00000 0.00001 0.00001 2.15074 A6 2.07934 0.00001 0.00000 0.00002 0.00002 2.07935 A7 2.13011 0.00000 0.00000 0.00002 0.00002 2.13013 A8 2.04661 0.00000 0.00000 -0.00002 -0.00002 2.04659 A9 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A10 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A11 2.10429 0.00000 0.00000 0.00001 0.00001 2.10430 A12 2.08095 0.00000 0.00000 -0.00001 -0.00001 2.08094 A13 2.11092 0.00000 0.00000 -0.00001 -0.00001 2.11091 A14 2.07729 0.00000 0.00000 0.00000 0.00000 2.07729 A15 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A16 2.12963 0.00000 0.00000 0.00000 0.00000 2.12963 A17 2.05058 0.00000 0.00000 -0.00001 -0.00001 2.05056 A18 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A19 2.14549 0.00000 0.00000 0.00001 0.00001 2.14551 A20 2.10072 0.00000 0.00000 0.00003 0.00003 2.10075 A21 2.02449 -0.00001 0.00000 -0.00004 -0.00003 2.02446 A22 2.15602 0.00000 0.00000 0.00007 0.00007 2.15610 A23 2.10044 0.00000 0.00000 -0.00003 -0.00003 2.10041 A24 2.02670 0.00000 0.00000 -0.00005 -0.00005 2.02665 A25 1.46690 0.00000 0.00000 0.00005 0.00005 1.46695 A26 1.60887 0.00000 0.00000 -0.00002 -0.00002 1.60885 A27 2.05326 -0.00001 0.00000 -0.00002 -0.00002 2.05324 A28 0.72336 0.00000 0.00000 0.00004 0.00004 0.72340 A29 1.03170 0.00001 0.00000 0.00006 0.00006 1.03177 A30 1.73440 0.00000 0.00000 0.00008 0.00008 1.73448 D1 0.08519 0.00000 0.00000 0.00003 0.00003 0.08522 D2 -3.00572 0.00000 0.00000 -0.00005 -0.00005 -3.00577 D3 -3.07421 0.00000 0.00000 0.00004 0.00004 -3.07417 D4 0.11806 0.00000 0.00000 -0.00004 -0.00004 0.11803 D5 -0.06979 0.00000 0.00000 -0.00002 -0.00002 -0.06980 D6 3.10384 0.00000 0.00000 0.00001 0.00001 3.10385 D7 3.08883 0.00000 0.00000 -0.00003 -0.00003 3.08880 D8 -0.02073 0.00000 0.00000 -0.00001 -0.00001 -0.02073 D9 0.17297 0.00000 0.00000 -0.00007 -0.00007 0.17290 D10 3.13863 0.00000 0.00000 -0.00006 -0.00006 3.13857 D11 -2.98683 0.00000 0.00000 -0.00006 -0.00006 -2.98688 D12 -0.02117 0.00000 0.00000 -0.00004 -0.00004 -0.02121 D13 -0.05317 0.00000 0.00000 -0.00003 -0.00003 -0.05320 D14 3.10952 0.00000 0.00000 -0.00002 -0.00002 3.10950 D15 3.03989 0.00000 0.00000 0.00005 0.00005 3.03994 D16 -0.08061 0.00000 0.00000 0.00006 0.00006 -0.08055 D17 -0.02377 0.00000 0.00000 0.00007 0.00007 -0.02370 D18 3.10937 0.00000 0.00000 0.00009 0.00009 3.10946 D19 -3.11392 0.00000 0.00000 -0.00001 -0.00001 -3.11394 D20 0.01921 0.00000 0.00000 0.00001 0.00001 0.01922 D21 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D22 -3.12947 0.00000 0.00000 0.00000 0.00000 -3.12947 D23 3.11971 0.00000 0.00000 0.00001 0.00001 3.11971 D24 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D25 0.01989 0.00000 0.00000 0.00000 0.00000 0.01989 D26 -3.13000 0.00000 0.00000 -0.00002 -0.00002 -3.13003 D27 -3.13374 0.00000 0.00000 0.00001 0.00001 -3.13373 D28 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D29 0.01737 0.00000 0.00000 0.00000 0.00000 0.01737 D30 3.12599 0.00000 0.00000 -0.00003 -0.00003 3.12597 D31 -3.11584 0.00000 0.00000 0.00003 0.00003 -3.11582 D32 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D33 -1.20881 0.00000 0.00000 0.00005 0.00005 -1.20877 D34 2.10160 0.00000 0.00000 0.00003 0.00003 2.10163 D35 1.28584 0.00000 0.00000 -0.00009 -0.00009 1.28575 D36 -1.84762 0.00000 0.00000 -0.00012 -0.00012 -1.84774 D37 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 D38 -1.31229 0.00000 0.00000 -0.00013 -0.00013 -1.31242 D39 -1.95413 0.00001 0.00000 0.00010 0.00010 -1.95403 D40 -2.18696 0.00000 0.00000 -0.00002 -0.00002 -2.18699 D41 -1.36079 0.00000 0.00000 0.00002 0.00002 -1.36078 D42 -1.18188 0.00000 0.00000 0.00011 0.00011 -1.18177 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-3.627885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 -DE/DX = 0.0 ! ! R2 R(1,6) 1.452 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3675 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4572 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3578 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4445 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3568 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,16) 3.261 -DE/DX = 0.0 ! ! R18 R(14,16) 2.7051 -DE/DX = 0.0 ! ! R19 R(15,16) 1.476 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4737 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0443 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.5828 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5725 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.2278 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1373 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0465 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.2622 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.6802 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1995 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.5672 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.2297 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.947 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.02 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0313 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.0187 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.4893 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.4663 -DE/DX = 0.0 ! ! A19 A(1,7,13) 122.9278 -DE/DX = 0.0 ! ! A20 A(1,7,19) 120.3625 -DE/DX = 0.0 ! ! A21 A(13,7,19) 115.9949 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.531 -DE/DX = 0.0 ! ! A23 A(2,8,18) 120.3462 -DE/DX = 0.0 ! ! A24 A(14,8,18) 116.1211 -DE/DX = 0.0 ! ! A25 A(7,13,16) 84.047 -DE/DX = 0.0 ! ! A26 A(8,14,16) 92.1812 -DE/DX = 0.0 ! ! A27 A(16,15,17) 117.6431 -DE/DX = 0.0 ! ! A28 A(13,16,14) 41.4455 -DE/DX = 0.0 ! ! A29 A(13,16,15) 59.1123 -DE/DX = 0.0 ! ! A30 A(14,16,15) 99.3739 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.8811 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.215 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.1394 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 6.7645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -3.9984 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.8369 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.9771 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -1.1876 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 9.9104 -DE/DX = 0.0 ! ! D10 D(2,1,7,19) 179.83 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -171.1326 -DE/DX = 0.0 ! ! D12 D(6,1,7,19) -1.2129 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -3.0464 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 178.1625 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 174.1727 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -4.6184 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -1.3618 -DE/DX = 0.0 ! ! D18 D(1,2,8,18) 178.1537 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -178.4147 -DE/DX = 0.0 ! ! D20 D(3,2,8,18) 1.1008 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0045 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.3055 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 178.746 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.5551 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.1394 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.3361 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.5503 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0257 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.9951 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.1062 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -178.5247 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.4136 -DE/DX = 0.0 ! ! D33 D(1,7,13,16) -69.26 -DE/DX = 0.0 ! ! D34 D(19,7,13,16) 120.4128 -DE/DX = 0.0 ! ! D35 D(2,8,14,16) 73.6733 -DE/DX = 0.0 ! ! D36 D(18,8,14,16) -105.861 -DE/DX = 0.0 ! ! D37 D(7,13,16,14) 120.1944 -DE/DX = 0.0 ! ! D38 D(7,13,16,15) -75.1888 -DE/DX = 0.0 ! ! D39 D(8,14,16,13) -111.9635 -DE/DX = 0.0 ! ! D40 D(8,14,16,15) -125.3036 -DE/DX = 0.0 ! ! D41 D(17,15,16,13) -77.9678 -DE/DX = 0.0 ! ! 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5,0.00000148,-0.00000070,0.00000117,-0.00000011,0.00000130,-0.00000031 ,-0.00000096,-0.00000006,0.00000097,0.00000036,0.00000130,0.00000082,0 .00000510,0.00000036,0.00000189,0.00001792,-0.00000041,0.00000746,-0.0 0000345,-0.00001354,-0.00000551,0.00000410,0.00001846,0.00000390,0.000 00071,-0.00000329,0.00000098,0.00000133,0.00000640,0.00000139,0.000001 75,0.00000137,0.00000280|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 7 minutes 41.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:48:21 2016.