Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9012. 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\pex3_roducts_chel_B3LYP_opt.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 0.74302 -0.70969 -0.10627 C 0.74341 0.7096 -0.10412 C 1.94645 1.40877 -0.17326 C 3.15305 0.69737 -0.2424 C 3.15266 -0.69839 -0.24451 C 1.94566 -1.40932 -0.17753 C -0.60076 -1.34872 -0.01755 C -0.60001 1.34911 -0.01346 H 1.95214 2.49717 -0.17164 H 4.0953 1.24179 -0.29381 H 4.09461 -1.24317 -0.29757 H 1.95075 -2.49772 -0.17921 H -0.81753 -1.96857 -0.91246 H -0.81644 1.97178 -0.90649 S -1.74745 0.00024 0.1629 O -2.667 0.00219 -0.95388 O -2.28133 -0.00165 1.50709 H -0.65659 2.06332 0.83415 H -0.65774 -2.06548 0.82789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,18) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4466 estimate D2E/DX2 ! ! R20 R(15,17) 1.4463 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3952 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4691 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3953 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4691 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3953 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.417 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4708 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4708 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3953 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4169 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5594 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1853 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6218 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2843 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2844 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1852 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6218 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2843 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0928 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2845 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5703 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4091 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3347 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4091 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3347 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5216 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5216 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1114 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3643 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5069 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5947 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.3918 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -125.4139 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9072 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.1063 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 54.0842 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1115 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9827 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3643 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5068 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5947 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.3918 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 125.4139 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9071 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.1064 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -54.0843 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1119 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8341 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0374 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9457 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9457 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1119 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9834 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8341 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0374 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.6999 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 118.8677 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -109.3616 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.8153 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -2.6474 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 129.1233 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 126.2913 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -119.5409 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 12.2298 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.6999 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -118.8677 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 109.3616 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.8153 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 2.6474 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -129.1232 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -126.2913 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 119.5409 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -12.2298 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743018 -0.709691 -0.106266 2 6 0 0.743412 0.709596 -0.104115 3 6 0 1.946446 1.408765 -0.173263 4 6 0 3.153048 0.697373 -0.242397 5 6 0 3.152660 -0.698388 -0.244511 6 6 0 1.945663 -1.409315 -0.177532 7 6 0 -0.600761 -1.348724 -0.017549 8 6 0 -0.600011 1.349105 -0.013461 9 1 0 1.952136 2.497171 -0.171644 10 1 0 4.095305 1.241788 -0.293806 11 1 0 4.094614 -1.243168 -0.297570 12 1 0 1.950747 -2.497724 -0.179211 13 1 0 -0.817530 -1.968570 -0.912456 14 1 0 -0.816435 1.971781 -0.906485 15 16 0 -1.747454 0.000239 0.162902 16 8 0 -2.666996 0.002187 -0.953875 17 8 0 -2.281329 -0.001649 1.507086 18 1 0 -0.656589 2.063325 0.834145 19 1 0 -0.657737 -2.065478 0.827889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419289 0.000000 3 C 2.437331 1.393165 0.000000 4 C 2.794030 2.413631 1.402407 0.000000 5 C 2.413631 2.794030 2.429017 1.395763 0.000000 6 C 1.393165 2.437331 2.818083 2.429016 1.402407 7 C 1.490629 2.459873 3.757161 4.281139 3.816100 8 C 2.459874 1.490629 2.552164 3.816100 4.281139 9 H 3.427857 2.158935 1.088422 2.164825 3.414405 10 H 3.883461 3.399176 2.158705 1.089440 2.157613 11 H 3.399175 3.883461 3.415088 2.157612 1.089439 12 H 2.158933 3.427856 3.906496 3.414406 2.164825 13 H 2.161025 3.203518 4.426326 4.829257 4.221602 14 H 3.203519 2.161026 2.913437 4.221602 4.829257 15 S 2.603633 2.603632 3.967600 4.966405 4.966405 16 O 3.585165 3.585164 4.885864 5.904439 5.904439 17 O 3.500129 3.500128 4.763079 5.751676 5.751676 18 H 3.245441 2.161693 2.866899 4.187852 4.827104 19 H 2.161693 3.245441 4.455832 4.827105 4.187852 6 7 8 9 10 6 C 0.000000 7 C 2.552164 0.000000 8 C 3.757161 2.697832 0.000000 9 H 3.906496 4.618651 2.802951 0.000000 10 H 3.415088 5.370299 4.704902 2.486782 0.000000 11 H 2.158704 4.704902 5.370298 4.312332 2.484959 12 H 1.088422 2.802950 4.618651 4.994901 4.312332 13 H 2.913437 1.109980 3.444194 5.306854 5.901277 14 H 4.426327 3.444195 1.109980 2.912218 5.003344 15 S 3.967600 1.779654 1.779654 4.475886 5.990648 16 O 4.885864 2.640264 2.640264 5.307844 6.906592 17 O 4.763079 2.638832 2.638831 5.194657 6.741721 18 H 4.455832 3.517183 1.109841 2.829360 4.952544 19 H 2.866900 1.109841 3.517183 5.350539 5.898103 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003344 2.912217 0.000000 14 H 5.901278 5.306854 3.940356 0.000000 15 S 5.990647 4.475886 2.428449 2.428449 0.000000 16 O 6.906592 5.307844 2.702984 2.702984 1.446635 17 O 6.741721 5.194656 3.444658 3.444658 1.446325 18 H 5.898102 5.350538 4.396896 1.750350 2.428349 19 H 4.952544 2.829360 1.750350 4.396896 2.428349 16 17 18 19 16 O 0.000000 17 O 2.491000 0.000000 18 H 3.389254 2.712332 0.000000 19 H 3.389254 2.712333 4.128808 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 0.697959 -0.709645 -0.040526 2 6 0 0.697959 0.709644 -0.040525 3 6 0 1.902443 1.409042 -0.009403 4 6 0 3.110693 0.697881 0.024196 5 6 0 3.110693 -0.697881 0.024197 6 6 0 1.902444 -1.409041 -0.009402 7 6 0 -0.648426 -1.348916 -0.064069 8 6 0 -0.648426 1.348916 -0.064068 9 1 0 1.907814 2.497451 -0.008980 10 1 0 4.053856 1.242480 0.051318 11 1 0 4.053856 -1.242479 0.051319 12 1 0 1.907814 -2.497450 -0.008979 13 1 0 -0.789131 -1.970177 -0.973076 14 1 0 -0.789132 1.970178 -0.973074 15 16 0 -1.806429 0.000000 0.017312 16 8 0 -2.628869 0.000000 -1.172791 17 8 0 -2.451376 0.000000 1.311878 18 1 0 -0.776141 2.064404 0.774689 19 1 0 -0.776141 -2.064404 0.774688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268158 0.6763930 0.6005361 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.318951707166 -1.341034120635 -0.076583286603 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 1.318951707166 -1.341034120635 -0.076583286603 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 1.318951707166 -1.341034120635 -0.076583286603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.318951707166 -1.341034120635 -0.076583286603 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.318950499310 1.341032796876 -0.076581959715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.318950499310 1.341032796876 -0.076581959715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.318950499310 1.341032796876 -0.076581959715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.318950499310 1.341032796876 -0.076581959715 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.595096827025 2.662703223244 -0.017768405174 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 3.595096827025 2.662703223244 -0.017768405174 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 3.595096827025 2.662703223244 -0.017768405174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.595096827025 2.662703223244 -0.017768405174 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.878358691182 1.318804742593 0.045724507948 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.878358691182 1.318804742593 0.045724507948 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.878358691182 1.318804742593 0.045724507948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.878358691182 1.318804742593 0.045724507948 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 5.878358665659 -1.318804421574 0.045725651765 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 5.878358665659 -1.318804421574 0.045725651765 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 5.878358665659 -1.318804421574 0.045725651765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 5.878358665659 -1.318804421574 0.045725651765 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.595097619333 -2.662702513250 -0.017767495534 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 3.595097619333 -2.662702513250 -0.017767495534 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 3.595097619333 -2.662702513250 -0.017767495534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.595097619333 -2.662702513250 -0.017767495534 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.225347984383 -2.549082028131 -0.121072822963 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 -1.225347984383 -2.549082028131 -0.121072822963 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 -1.225347984383 -2.549082028131 -0.121072822963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.225347984383 -2.549082028131 -0.121072822963 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -1.225348152623 2.549081985195 -0.121071437372 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 -1.225348152623 2.549081985195 -0.121071437372 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 -1.225348152623 2.549081985195 -0.121071437372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -1.225348152623 2.549081985195 -0.121071437372 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 3.605246302716 4.719497669166 -0.016969266696 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 3.605246302716 4.719497669166 -0.016969266696 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 7.660677815404 2.347946621060 0.096977007113 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 7.660677815404 2.347946621060 0.096977007113 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 7.660677405446 -2.347945239791 0.096978404863 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 7.660677405446 -2.347945239791 0.096978404863 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 3.605245562955 -4.719497139842 -0.016968645870 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 3.605245562955 -4.719497139842 -0.016968645870 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -1.491241676722 -3.723095795490 -1.838846247153 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 -1.491241676722 -3.723095795490 -1.838846247153 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -1.491242752757 3.723097298714 -1.838843884269 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 -1.491242752757 3.723097298714 -1.838843884269 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 -3.413656818576 -0.000000225473 0.032715359219 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 -3.413656818576 -0.000000225473 0.032715359219 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 -3.413656818576 -0.000000225473 0.032715359219 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 -3.413656818576 -0.000000225473 0.032715359219 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 -3.413656818576 -0.000000225473 0.032715359219 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 -4.967843080770 0.000000565632 -2.216253010540 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 -4.967843080770 0.000000565632 -2.216253010540 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 -4.967843080770 0.000000565632 -2.216253010540 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 -4.967843080770 0.000000565632 -2.216253010540 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 -4.632428679789 -0.000000148306 2.479090457141 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 -4.632428679789 -0.000000148306 2.479090457141 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 -4.632428679789 -0.000000148306 2.479090457141 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 -4.632428679789 -0.000000148306 2.479090457141 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -1.466693280704 3.901157526971 1.463950149927 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 -1.466693280704 3.901157526971 1.463950149927 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -1.466693430670 -3.901158657755 1.463948647680 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 -1.466693430670 -3.901158657755 1.463948647680 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 715.8547229250 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.19D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.236362930 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.09136 -19.13308 -19.13199 -10.23281 -10.23280 Alpha occ. eigenvalues -- -10.22543 -10.22496 -10.21248 -10.21248 -10.21078 Alpha occ. eigenvalues -- -10.21024 -8.12236 -6.08631 -6.08584 -6.08569 Alpha occ. eigenvalues -- -1.10959 -0.99910 -0.89587 -0.82910 -0.79560 Alpha occ. eigenvalues -- -0.73578 -0.72928 -0.62410 -0.60668 -0.60666 Alpha occ. eigenvalues -- -0.52922 -0.50093 -0.49006 -0.48630 -0.46682 Alpha occ. eigenvalues -- -0.44952 -0.44881 -0.43540 -0.42924 -0.42580 Alpha occ. eigenvalues -- -0.37982 -0.36896 -0.36382 -0.32659 -0.31079 Alpha occ. eigenvalues -- -0.29397 -0.28972 -0.26712 -0.26019 Alpha virt. eigenvalues -- -0.03254 -0.02100 0.04579 0.07439 0.09063 Alpha virt. eigenvalues -- 0.09264 0.09953 0.10377 0.11529 0.11769 Alpha virt. eigenvalues -- 0.13790 0.16766 0.17073 0.18261 0.19171 Alpha virt. eigenvalues -- 0.22249 0.24321 0.28877 0.30316 0.31530 Alpha virt. eigenvalues -- 0.33054 0.37218 0.41480 0.43883 0.44596 Alpha virt. eigenvalues -- 0.47758 0.48614 0.50845 0.51101 0.51775 Alpha virt. eigenvalues -- 0.54490 0.56202 0.56534 0.57302 0.58769 Alpha virt. eigenvalues -- 0.59086 0.59744 0.59941 0.62845 0.62973 Alpha virt. eigenvalues -- 0.66179 0.66895 0.74042 0.74845 0.78168 Alpha virt. eigenvalues -- 0.79337 0.81254 0.81808 0.82757 0.82778 Alpha virt. eigenvalues -- 0.83362 0.84901 0.87317 0.87320 0.89816 Alpha virt. eigenvalues -- 0.90519 0.91553 0.92281 0.93096 0.95134 Alpha virt. eigenvalues -- 0.97561 1.01426 1.04350 1.05365 1.08285 Alpha virt. eigenvalues -- 1.08695 1.12376 1.14947 1.15198 1.20727 Alpha virt. eigenvalues -- 1.21294 1.22667 1.24044 1.28355 1.35207 Alpha virt. eigenvalues -- 1.39431 1.41748 1.43188 1.43714 1.47287 Alpha virt. eigenvalues -- 1.47862 1.48536 1.53444 1.64207 1.69125 Alpha virt. eigenvalues -- 1.74156 1.76451 1.77606 1.81890 1.82046 Alpha virt. eigenvalues -- 1.83548 1.83789 1.85553 1.87610 1.87694 Alpha virt. eigenvalues -- 1.90199 1.90506 1.92739 1.97014 2.01140 Alpha virt. eigenvalues -- 2.01693 2.02859 2.06698 2.09776 2.13530 Alpha virt. eigenvalues -- 2.15590 2.15929 2.19323 2.20727 2.21231 Alpha virt. eigenvalues -- 2.24198 2.25725 2.32636 2.32834 2.32904 Alpha virt. eigenvalues -- 2.35991 2.40937 2.43461 2.57750 2.62898 Alpha virt. eigenvalues -- 2.63931 2.72226 2.73708 2.76554 2.76799 Alpha virt. eigenvalues -- 2.78253 2.85459 2.91777 3.06928 3.38551 Alpha virt. eigenvalues -- 3.87820 3.90127 3.96248 4.07011 4.09656 Alpha virt. eigenvalues -- 4.15713 4.20170 4.31223 4.38073 4.38631 Alpha virt. eigenvalues -- 4.69873 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.09136 -19.13308 -19.13199 -10.23281 -10.23280 1 1 C 1S 0.00001 -0.00002 -0.00001 0.01354 -0.01259 2 2S 0.00003 -0.00007 -0.00002 0.00041 -0.00059 3 2PX 0.00004 0.00004 0.00002 0.00014 -0.00010 4 2PY -0.00001 0.00000 0.00001 0.00010 -0.00015 5 2PZ 0.00000 -0.00004 0.00004 0.00002 0.00000 6 3S -0.00076 0.00029 0.00011 0.00450 -0.00320 7 3PX 0.00007 -0.00043 -0.00023 -0.00286 0.00097 8 3PY 0.00029 -0.00005 -0.00006 -0.00148 0.00231 9 3PZ 0.00000 0.00002 -0.00003 -0.00012 -0.00001 10 4XX -0.00001 -0.00002 -0.00002 -0.00023 0.00038 11 4YY 0.00001 -0.00003 -0.00001 -0.00020 0.00032 12 4ZZ 0.00000 -0.00005 -0.00002 -0.00024 0.00016 13 4XY -0.00001 0.00002 0.00002 -0.00008 0.00011 14 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 16 2 C 1S 0.00001 -0.00002 -0.00001 0.01337 0.01277 17 2S 0.00003 -0.00007 -0.00002 0.00040 0.00060 18 2PX 0.00004 0.00004 0.00002 0.00014 0.00010 19 2PY 0.00001 0.00000 -0.00001 -0.00010 -0.00015 20 2PZ 0.00000 -0.00004 0.00004 0.00002 0.00000 21 3S -0.00076 0.00029 0.00011 0.00446 0.00326 22 3PX 0.00007 -0.00043 -0.00023 -0.00285 -0.00101 23 3PY -0.00029 0.00005 0.00006 0.00145 0.00233 24 3PZ 0.00000 0.00002 -0.00003 -0.00012 0.00001 25 4XX -0.00001 -0.00002 -0.00002 -0.00023 -0.00038 26 4YY 0.00001 -0.00003 -0.00001 -0.00020 -0.00032 27 4ZZ 0.00000 -0.00005 -0.00002 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0.00000 0.00000 -0.00036 0.00000 171 2PZ -0.00003 -0.00086 0.00013 0.00000 -0.00422 172 3S -0.00116 0.00110 0.00111 0.00000 -0.00933 173 3PX -0.00017 -0.00120 0.00105 0.00000 -0.00129 174 3PY 0.00000 0.00000 0.00000 -0.00453 0.00000 175 3PZ -0.00431 -0.00687 0.00109 0.00000 -0.02240 176 4XX 0.00000 0.00011 -0.00001 0.00000 0.00030 177 4YY 0.00000 0.00000 -0.00001 0.00000 0.00010 178 4ZZ 0.00001 -0.00030 -0.00004 0.00000 0.00005 179 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XZ 0.00000 -0.00003 0.00000 0.00000 -0.00003 181 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 182 18 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00001 183 2S -0.00003 -0.00013 0.00086 0.00059 -0.00036 184 19 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00001 185 2S -0.00003 -0.00013 0.00086 0.00059 -0.00036 161 162 163 164 165 161 4XX 0.00340 162 4YY 0.00009 0.00042 163 4ZZ -0.00042 0.00004 0.00326 164 4XY 0.00000 0.00000 0.00000 0.00120 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 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 0.00012 0.00000 -0.00036 0.00000 0.00002 173 3PX 0.00001 0.00001 0.00005 0.00000 0.00001 174 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 175 3PZ 0.00028 0.00007 -0.00009 0.00000 0.00002 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00002 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 0.00002 0.00000 -0.00001 0.00000 0.00001 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00002 0.00000 -0.00001 0.00000 0.00001 166 167 168 169 170 166 4YZ 0.00232 167 17 O 1S 0.00000 2.07924 168 2S 0.00000 -0.04334 0.51809 169 2PX 0.00000 0.00000 0.00000 0.68029 170 2PY 0.00000 0.00000 0.00000 0.00000 0.72862 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.04184 0.45658 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 0.21944 0.00000 174 3PY -0.00007 0.00000 0.00000 0.00000 0.25767 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00044 -0.00364 0.00000 0.00000 177 4YY 0.00000 -0.00042 -0.00441 0.00000 0.00000 178 4ZZ 0.00000 -0.00049 -0.00188 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 0.00001 -0.00002 0.00026 -0.00032 -0.00003 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00001 -0.00002 0.00026 -0.00032 -0.00003 171 172 173 174 175 171 2PZ 0.58555 172 3S 0.00000 0.80096 173 3PX 0.00000 0.00000 0.28534 174 3PY 0.00000 0.00000 0.00000 0.36544 175 3PZ 0.16283 0.00000 0.00000 0.00000 0.18925 176 4XX 0.00000 -0.01064 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00692 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.01028 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 -0.00001 -0.00017 -0.00024 0.00000 183 2S -0.00002 0.00264 -0.00166 -0.00027 0.00005 184 19 H 1S 0.00000 -0.00001 -0.00017 -0.00024 0.00000 185 2S -0.00002 0.00264 -0.00166 -0.00027 0.00005 176 177 178 179 180 176 4XX 0.00266 177 4YY 0.00012 0.00041 178 4ZZ -0.00031 0.00002 0.00339 179 4XY 0.00000 0.00000 0.00000 0.00077 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00195 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 -0.00010 -0.00001 -0.00003 -0.00001 -0.00001 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00010 -0.00001 -0.00003 -0.00001 -0.00001 181 182 183 184 185 181 4YZ 0.00275 182 18 H 1S 0.00000 0.20834 183 2S -0.00001 0.09224 0.11271 184 19 H 1S 0.00000 0.00000 0.00000 0.20834 185 2S -0.00001 0.00000 0.00010 0.09224 0.11271 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.71320 3 2PX 0.74195 4 2PY 0.74987 5 2PZ 0.58648 6 3S 0.43701 7 3PX 0.10740 8 3PY 0.14116 9 3PZ 0.40732 10 4XX 0.00497 11 4YY 0.00162 12 4ZZ -0.02386 13 4XY 0.01254 14 4XZ 0.00573 15 4YZ 0.00618 16 2 C 1S 1.99193 17 2S 0.71320 18 2PX 0.74195 19 2PY 0.74987 20 2PZ 0.58648 21 3S 0.43701 22 3PX 0.10740 23 3PY 0.14116 24 3PZ 0.40732 25 4XX 0.00497 26 4YY 0.00162 27 4ZZ -0.02386 28 4XY 0.01254 29 4XZ 0.00573 30 4YZ 0.00618 31 3 C 1S 1.99189 32 2S 0.70899 33 2PX 0.75763 34 2PY 0.75044 35 2PZ 0.57115 36 3S 0.53089 37 3PX 0.19629 38 3PY 0.23432 39 3PZ 0.42630 40 4XX 0.00103 41 4YY 0.01478 42 4ZZ -0.02450 43 4XY 0.01065 44 4XZ 0.00612 45 4YZ 0.00204 46 4 C 1S 1.99189 47 2S 0.71139 48 2PX 0.75171 49 2PY 0.75868 50 2PZ 0.56122 51 3S 0.52134 52 3PX 0.22176 53 3PY 0.17842 54 3PZ 0.42226 55 4XX 0.00947 56 4YY 0.00270 57 4ZZ -0.02437 58 4XY 0.01364 59 4XZ 0.00302 60 4YZ 0.00511 61 5 C 1S 1.99189 62 2S 0.71139 63 2PX 0.75171 64 2PY 0.75868 65 2PZ 0.56122 66 3S 0.52134 67 3PX 0.22176 68 3PY 0.17842 69 3PZ 0.42226 70 4XX 0.00947 71 4YY 0.00270 72 4ZZ -0.02437 73 4XY 0.01364 74 4XZ 0.00302 75 4YZ 0.00511 76 6 C 1S 1.99189 77 2S 0.70899 78 2PX 0.75763 79 2PY 0.75044 80 2PZ 0.57115 81 3S 0.53089 82 3PX 0.19629 83 3PY 0.23432 84 3PZ 0.42630 85 4XX 0.00103 86 4YY 0.01478 87 4ZZ -0.02450 88 4XY 0.01065 89 4XZ 0.00612 90 4YZ 0.00204 91 7 C 1S 1.99223 92 2S 0.67839 93 2PX 0.69552 94 2PY 0.69588 95 2PZ 0.74378 96 3S 0.68986 97 3PX 0.30664 98 3PY 0.34126 99 3PZ 0.40967 100 4XX -0.00393 101 4YY 0.00521 102 4ZZ 0.00480 103 4XY 0.01015 104 4XZ 0.00448 105 4YZ 0.01087 106 8 C 1S 1.99223 107 2S 0.67839 108 2PX 0.69552 109 2PY 0.69588 110 2PZ 0.74378 111 3S 0.68986 112 3PX 0.30664 113 3PY 0.34126 114 3PZ 0.40967 115 4XX -0.00393 116 4YY 0.00521 117 4ZZ 0.00480 118 4XY 0.01015 119 4XZ 0.00448 120 4YZ 0.01087 121 9 H 1S 0.53123 122 2S 0.32963 123 10 H 1S 0.53136 124 2S 0.32834 125 11 H 1S 0.53136 126 2S 0.32834 127 12 H 1S 0.53123 128 2S 0.32963 129 13 H 1S 0.51241 130 2S 0.26782 131 14 H 1S 0.51241 132 2S 0.26782 133 15 S 1S 1.99860 134 2S 1.98824 135 2PX 1.98867 136 2PY 1.98891 137 2PZ 1.98864 138 3S 1.34718 139 3PX 0.89587 140 3PY 0.92997 141 3PZ 0.85505 142 4S -0.05716 143 4PX 0.17460 144 4PY 0.15624 145 4PZ 0.08960 146 5XX 0.03866 147 5YY 0.01176 148 5ZZ 0.09731 149 5XY 0.13176 150 5XZ 0.14087 151 5YZ 0.09997 152 16 O 1S 1.99259 153 2S 0.92153 154 2PX 0.95248 155 2PY 1.02385 156 2PZ 0.89607 157 3S 0.99603 158 3PX 0.56028 159 3PY 0.68250 160 3PZ 0.47483 161 4XX -0.00086 162 4YY -0.01040 163 4ZZ 0.00695 164 4XY 0.00322 165 4XZ 0.00862 166 4YZ 0.00642 167 17 O 1S 1.99258 168 2S 0.92180 169 2PX 0.96987 170 2PY 1.02481 171 2PZ 0.87731 172 3S 0.99719 173 3PX 0.59233 174 3PY 0.68089 175 3PZ 0.43981 176 4XX -0.00418 177 4YY -0.01047 178 4ZZ 0.01022 179 4XY 0.00208 180 4XZ 0.00866 181 4YZ 0.00756 182 18 H 1S 0.51217 183 2S 0.26776 184 19 H 1S 0.51217 185 2S 0.26776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749836 0.570271 -0.024788 -0.040350 -0.018952 0.504987 2 C 0.570271 4.749837 0.504987 -0.018952 -0.040350 -0.024788 3 C -0.024788 0.504987 4.995896 0.522876 -0.027804 -0.053048 4 C -0.040350 -0.018952 0.522876 4.858328 0.546647 -0.027804 5 C -0.018952 -0.040350 -0.027804 0.546647 4.858328 0.522876 6 C 0.504987 -0.024788 -0.053048 -0.027804 0.522876 4.995896 7 C 0.287567 -0.041988 0.013498 0.000061 0.006450 -0.064672 8 C -0.041988 0.287567 -0.064672 0.006450 0.000061 0.013498 9 H 0.004512 -0.043373 0.357738 -0.041026 0.004240 0.000665 10 H 0.001081 0.003499 -0.038741 0.357776 -0.040008 0.004201 11 H 0.003499 0.001081 0.004201 -0.040008 0.357776 -0.038741 12 H -0.043373 0.004512 0.000665 0.004240 -0.041026 0.357738 13 H -0.023441 -0.000991 -0.000226 0.000035 -0.000012 -0.004072 14 H -0.000991 -0.023441 -0.004072 -0.000012 0.000035 -0.000226 15 S -0.021283 -0.021283 -0.003966 -0.000089 -0.000089 -0.003966 16 O -0.000046 -0.000046 -0.000083 0.000000 0.000000 -0.000083 17 O -0.000789 -0.000789 -0.000113 0.000001 0.000001 -0.000113 18 H -0.000444 -0.021798 -0.004082 0.000034 0.000037 -0.000233 19 H -0.021798 -0.000444 -0.000233 0.000037 0.000034 -0.004082 7 8 9 10 11 12 1 C 0.287567 -0.041988 0.004512 0.001081 0.003499 -0.043373 2 C -0.041988 0.287567 -0.043373 0.003499 0.001081 0.004512 3 C 0.013498 -0.064672 0.357738 -0.038741 0.004201 0.000665 4 C 0.000061 0.006450 -0.041026 0.357776 -0.040008 0.004240 5 C 0.006450 0.000061 0.004240 -0.040008 0.357776 -0.041026 6 C -0.064672 0.013498 0.000665 0.004201 -0.038741 0.357738 7 C 5.783790 -0.109840 -0.000219 0.000009 -0.000191 -0.007798 8 C -0.109840 5.783790 -0.007798 -0.000191 0.000009 -0.000219 9 H -0.000219 -0.007798 0.588478 -0.004855 -0.000174 0.000019 10 H 0.000009 -0.000191 -0.004855 0.582313 -0.005216 -0.000174 11 H -0.000191 0.000009 -0.000174 -0.005216 0.582313 -0.004855 12 H -0.007798 -0.000219 0.000019 -0.000174 -0.004855 0.588478 13 H 0.335966 0.001871 0.000002 0.000000 -0.000001 0.001082 14 H 0.001871 0.335967 0.001082 -0.000001 0.000000 0.000002 15 S 0.152209 0.152209 0.000095 0.000002 0.000002 0.000095 16 O -0.056601 -0.056601 0.000000 0.000000 0.000000 0.000000 17 O -0.056738 -0.056738 -0.000001 0.000000 0.000000 -0.000001 18 H 0.002425 0.339027 0.001470 -0.000002 0.000000 0.000002 19 H 0.339026 0.002425 0.000002 0.000000 -0.000002 0.001470 13 14 15 16 17 18 1 C -0.023441 -0.000991 -0.021283 -0.000046 -0.000789 -0.000444 2 C -0.000991 -0.023441 -0.021283 -0.000046 -0.000789 -0.021798 3 C -0.000226 -0.004072 -0.003966 -0.000083 -0.000113 -0.004082 4 C 0.000035 -0.000012 -0.000089 0.000000 0.000001 0.000034 5 C -0.000012 0.000035 -0.000089 0.000000 0.000001 0.000037 6 C -0.004072 -0.000226 -0.003966 -0.000083 -0.000113 -0.000233 7 C 0.335966 0.001871 0.152209 -0.056601 -0.056738 0.002425 8 C 0.001871 0.335967 0.152209 -0.056601 -0.056738 0.339027 9 H 0.000002 0.001082 0.000095 0.000000 -0.000001 0.001470 10 H 0.000000 -0.000001 0.000002 0.000000 0.000000 -0.000002 11 H -0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 12 H 0.001082 0.000002 0.000095 0.000000 -0.000001 0.000002 13 H 0.509423 0.000185 -0.008508 -0.000103 0.001291 -0.000092 14 H 0.000185 0.509423 -0.008508 -0.000103 0.001291 -0.032171 15 S -0.008508 -0.008508 13.680070 0.483246 0.486635 -0.011063 16 O -0.000103 -0.000103 0.483246 8.194623 -0.052340 0.001128 17 O 0.001291 0.001291 0.486635 -0.052340 8.188784 0.000048 18 H -0.000092 -0.032171 -0.011063 0.001128 0.000048 0.505538 19 H -0.032171 -0.000092 -0.011063 0.001128 0.000048 0.000104 19 1 C -0.021798 2 C -0.000444 3 C -0.000233 4 C 0.000037 5 C 0.000034 6 C -0.004082 7 C 0.339026 8 C 0.002425 9 H 0.000002 10 H 0.000000 11 H -0.000002 12 H 0.001470 13 H -0.032171 14 H -0.000092 15 S -0.011063 16 O 0.001128 17 O 0.000048 18 H 0.000104 19 H 0.505538 Mulliken charges: 1 1 C 0.116491 2 C 0.116490 3 C -0.178031 4 C -0.128245 5 C -0.128245 6 C -0.178031 7 C -0.584826 8 C -0.584825 9 H 0.139141 10 H 0.140307 11 H 0.140307 12 H 0.139141 13 H 0.219761 14 H 0.219761 15 S 1.135253 16 O -0.514119 17 O -0.510475 18 H 0.220072 19 H 0.220072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116491 2 C 0.116490 3 C -0.038890 4 C 0.012062 5 C 0.012063 6 C -0.038890 7 C -0.144992 8 C -0.144992 15 S 1.135253 16 O -0.514119 17 O -0.510475 Electronic spatial extent (au): = 1895.5196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2802 Y= 0.0000 Z= -0.3047 Tot= 5.2890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8362 YY= -58.5478 ZZ= -76.9964 XY= 0.0000 XZ= 0.3962 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0428 YY= 13.2457 ZZ= -5.2029 XY= 0.0000 XZ= 0.3962 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.5055 YYY= 0.0000 ZZZ= -1.3391 XYY= -5.6054 XXY= 0.0000 XXZ= 1.8532 XZZ= -0.4377 YZZ= 0.0000 YYZ= 0.0551 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1778.7128 YYYY= -440.7480 ZZZZ= -195.4846 XXXY= 0.0000 XXXZ= -1.7324 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3501 ZZZY= 0.0000 XXYY= -347.1705 XXZZ= -384.1670 YYZZ= -110.1224 XXYZ= 0.0000 YYXZ= 0.2780 ZZXY= 0.0000 N-N= 7.158547229250D+02 E-N=-3.447172640486D+03 KE= 8.526459880733D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.091359 120.980724 2 O -19.133077 29.026779 3 O -19.131990 29.026858 4 O -10.232808 15.883974 5 O -10.232803 15.881159 6 O -10.225433 15.876307 7 O -10.224965 15.885726 8 O -10.212483 15.878625 9 O -10.212479 15.880006 10 O -10.210780 15.876936 11 O -10.210243 15.887701 12 O -8.122364 18.519541 13 O -6.086314 17.504029 14 O -6.085841 17.512238 15 O -6.085689 17.521368 16 O -1.109595 2.692256 17 O -0.999102 2.937588 18 O -0.895870 1.533151 19 O -0.829099 1.626324 20 O -0.795604 1.525141 21 O -0.735781 1.580227 22 O -0.729276 1.894195 23 O -0.624102 1.378039 24 O -0.606680 1.542446 25 O -0.606657 2.097211 26 O -0.529217 1.083939 27 O -0.500931 1.670422 28 O -0.490059 1.880215 29 O -0.486300 1.474771 30 O -0.466815 1.374407 31 O -0.449523 1.006375 32 O -0.448813 1.790355 33 O -0.435398 1.308740 34 O -0.429244 1.483004 35 O -0.425804 2.241725 36 O -0.379823 1.475676 37 O -0.368963 1.040772 38 O -0.363816 1.436512 39 O -0.326593 2.150704 40 O -0.310789 2.219994 41 O -0.293971 2.309669 42 O -0.289723 2.063345 43 O -0.267118 1.179782 44 O -0.260191 1.184037 45 V -0.032542 1.294777 46 V -0.021000 1.405505 47 V 0.045786 1.642175 48 V 0.074386 1.757821 49 V 0.090629 1.234460 50 V 0.092638 1.908118 51 V 0.099530 2.266525 52 V 0.103770 1.265600 53 V 0.115293 1.887594 54 V 0.117693 1.764642 55 V 0.137903 1.035124 56 V 0.167664 1.447489 57 V 0.170733 1.262272 58 V 0.182608 1.476239 59 V 0.191712 1.451420 60 V 0.222493 1.762341 61 V 0.243208 2.121338 62 V 0.288768 1.482030 63 V 0.303160 1.682331 64 V 0.315297 1.762142 65 V 0.330537 2.122928 66 V 0.372182 2.579984 67 V 0.414804 2.297545 68 V 0.438831 2.934931 69 V 0.445957 1.860984 70 V 0.477581 2.017730 71 V 0.486145 1.910234 72 V 0.508446 2.010406 73 V 0.511013 1.988299 74 V 0.517754 2.340345 75 V 0.544904 2.224835 76 V 0.562019 1.889799 77 V 0.565342 2.500279 78 V 0.573022 2.312915 79 V 0.587688 2.027918 80 V 0.590862 2.182649 81 V 0.597438 2.080317 82 V 0.599411 2.111892 83 V 0.628451 2.072651 84 V 0.629726 2.376697 85 V 0.661791 2.276255 86 V 0.668954 2.246214 87 V 0.740419 2.495588 88 V 0.748452 2.301910 89 V 0.781678 2.753279 90 V 0.793369 2.499251 91 V 0.812536 2.925869 92 V 0.818081 2.639081 93 V 0.827567 2.356076 94 V 0.827777 2.584519 95 V 0.833624 2.568238 96 V 0.849010 2.403279 97 V 0.873170 2.409678 98 V 0.873200 2.637317 99 V 0.898158 2.465194 100 V 0.905192 2.583198 101 V 0.915529 2.305004 102 V 0.922812 2.416015 103 V 0.930957 2.723957 104 V 0.951342 2.739707 105 V 0.975615 2.481558 106 V 1.014262 2.589824 107 V 1.043502 3.322090 108 V 1.053647 3.176781 109 V 1.082852 3.420991 110 V 1.086945 2.229758 111 V 1.123759 2.509485 112 V 1.149471 2.572319 113 V 1.151976 2.686669 114 V 1.207266 3.132376 115 V 1.212938 3.065583 116 V 1.226668 2.560055 117 V 1.240443 3.879315 118 V 1.283554 3.547723 119 V 1.352066 2.439014 120 V 1.394308 2.676215 121 V 1.417477 2.550680 122 V 1.431878 2.626795 123 V 1.437142 2.700019 124 V 1.472869 2.699626 125 V 1.478616 2.675961 126 V 1.485364 2.791098 127 V 1.534441 2.966480 128 V 1.642073 2.738442 129 V 1.691253 2.976540 130 V 1.741564 3.110818 131 V 1.764515 3.004530 132 V 1.776056 2.892671 133 V 1.818897 3.039322 134 V 1.820465 3.088898 135 V 1.835481 2.903946 136 V 1.837886 3.003261 137 V 1.855532 3.125325 138 V 1.876097 3.167315 139 V 1.876939 3.145742 140 V 1.901995 3.369865 141 V 1.905063 3.306476 142 V 1.927388 3.219056 143 V 1.970137 3.403031 144 V 2.011404 3.293260 145 V 2.016926 3.527776 146 V 2.028595 3.373592 147 V 2.066980 3.679812 148 V 2.097757 3.506249 149 V 2.135304 3.464296 150 V 2.155902 3.688111 151 V 2.159290 3.615329 152 V 2.193228 3.426969 153 V 2.207267 3.521255 154 V 2.212309 3.812870 155 V 2.241982 3.554724 156 V 2.257246 3.741550 157 V 2.326358 3.709928 158 V 2.328336 3.803131 159 V 2.329043 3.792462 160 V 2.359911 3.744721 161 V 2.409373 3.930403 162 V 2.434606 3.759066 163 V 2.577502 4.100042 164 V 2.628976 4.336184 165 V 2.639314 3.953586 166 V 2.722257 4.401964 167 V 2.737079 4.594487 168 V 2.765539 4.658142 169 V 2.767995 4.560818 170 V 2.782534 4.767339 171 V 2.854587 5.172007 172 V 2.917772 4.606819 173 V 3.069284 4.991757 174 V 3.385512 5.261967 175 V 3.878196 11.123409 176 V 3.901270 10.684218 177 V 3.962476 11.870104 178 V 4.070106 10.216515 179 V 4.096560 10.214831 180 V 4.157130 10.409709 181 V 4.201698 10.257114 182 V 4.312231 10.507129 183 V 4.380729 10.471968 184 V 4.386313 10.155094 185 V 4.698730 10.432226 Total kinetic energy from orbitals= 8.526459880733D+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 0.010422081 0.014255883 0.000023445 2 6 0.010414977 -0.014261033 -0.000020134 3 6 0.006269613 -0.004126944 -0.000381144 4 6 -0.002055833 0.004625707 -0.000126157 5 6 -0.002058271 -0.004623784 -0.000140256 6 6 0.006271873 0.004123918 -0.000368755 7 6 0.016545933 -0.035249088 -0.003920343 8 6 0.016565368 0.035251334 -0.003813645 9 1 -0.000048068 -0.001021803 0.000147759 10 1 -0.001710151 -0.001204416 0.000085417 11 1 -0.001709233 0.001204919 0.000089074 12 1 -0.000047368 0.001021416 0.000150865 13 1 -0.004269635 0.011391959 0.003450046 14 1 -0.004275882 -0.011400063 0.003415503 15 16 -0.019152432 0.000005017 0.000295071 16 8 -0.015568056 0.000041876 -0.024804944 17 8 -0.006094052 -0.000042314 0.029007302 18 1 -0.004753714 -0.011787177 -0.001562324 19 1 -0.004747150 0.011794594 -0.001526781 ------------------------------------------------------------------- Cartesian Forces: Max 0.035251334 RMS 0.010771126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029207839 RMS 0.006102333 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08607 0.09184 0.09351 Eigenvalues --- 0.10596 0.13483 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24647 0.27371 0.27455 0.32131 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97599 RFO step: Lambda=-1.29709375D-02 EMin= 7.03045313D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03032383 RMS(Int)= 0.00088764 Iteration 2 RMS(Cart)= 0.00081015 RMS(Int)= 0.00056001 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00056001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 -0.00976 0.00000 -0.02559 -0.02599 2.65608 R2 2.63270 0.00172 0.00000 0.00346 0.00343 2.63613 R3 2.81688 0.01390 0.00000 0.03842 0.03828 2.85517 R4 2.63270 0.00172 0.00000 0.00346 0.00343 2.63613 R5 2.81688 0.01390 0.00000 0.03842 0.03828 2.85517 R6 2.65017 -0.00543 0.00000 -0.01155 -0.01152 2.63865 R7 2.05682 -0.00102 0.00000 -0.00282 -0.00282 2.05400 R8 2.63761 -0.00091 0.00000 -0.00165 -0.00159 2.63602 R9 2.05874 -0.00209 0.00000 -0.00576 -0.00576 2.05298 R10 2.65016 -0.00543 0.00000 -0.01155 -0.01152 2.63865 R11 2.05874 -0.00208 0.00000 -0.00576 -0.00576 2.05298 R12 2.05682 -0.00102 0.00000 -0.00282 -0.00282 2.05400 R13 2.09756 -0.00831 0.00000 -0.02451 -0.02451 2.07305 R14 3.36306 0.01849 0.00000 0.06708 0.06733 3.43039 R15 2.09730 -0.00854 0.00000 -0.02517 -0.02517 2.07212 R16 2.09756 -0.00831 0.00000 -0.02451 -0.02451 2.07305 R17 3.36306 0.01849 0.00000 0.06708 0.06733 3.43039 R18 2.09730 -0.00854 0.00000 -0.02517 -0.02517 2.07212 R19 2.73374 0.02905 0.00000 0.02941 0.02941 2.76315 R20 2.73316 0.02921 0.00000 0.02953 0.02953 2.76269 A1 2.09673 -0.00081 0.00000 -0.00294 -0.00282 2.09391 A2 2.01403 -0.00050 0.00000 -0.00407 -0.00465 2.00938 A3 2.17240 0.00131 0.00000 0.00705 0.00750 2.17989 A4 2.09673 -0.00081 0.00000 -0.00294 -0.00282 2.09391 A5 2.01403 -0.00050 0.00000 -0.00407 -0.00465 2.00938 A6 2.17239 0.00131 0.00000 0.00705 0.00750 2.17989 A7 2.08384 0.00197 0.00000 0.00780 0.00769 2.09153 A8 2.10167 -0.00104 0.00000 -0.00420 -0.00415 2.09753 A9 2.09767 -0.00093 0.00000 -0.00359 -0.00354 2.09413 A10 2.10261 -0.00116 0.00000 -0.00485 -0.00486 2.09775 A11 2.08631 0.00077 0.00000 0.00354 0.00355 2.08985 A12 2.09427 0.00039 0.00000 0.00131 0.00131 2.09558 A13 2.10261 -0.00116 0.00000 -0.00485 -0.00486 2.09775 A14 2.09427 0.00039 0.00000 0.00131 0.00131 2.09558 A15 2.08631 0.00077 0.00000 0.00354 0.00355 2.08985 A16 2.08384 0.00197 0.00000 0.00780 0.00769 2.09153 A17 2.10167 -0.00104 0.00000 -0.00420 -0.00415 2.09753 A18 2.09767 -0.00093 0.00000 -0.00359 -0.00354 2.09413 A19 1.94708 0.00096 0.00000 0.02366 0.02394 1.97102 A20 1.83583 0.00697 0.00000 0.03007 0.03066 1.86649 A21 1.94817 0.00087 0.00000 0.02089 0.02117 1.96933 A22 1.95973 -0.00756 0.00000 -0.06341 -0.06407 1.89566 A23 1.81676 0.00602 0.00000 0.05143 0.04831 1.86508 A24 1.95973 -0.00773 0.00000 -0.06483 -0.06549 1.89424 A25 1.94708 0.00096 0.00000 0.02365 0.02393 1.97102 A26 1.83583 0.00697 0.00000 0.03007 0.03066 1.86649 A27 1.94817 0.00087 0.00000 0.02089 0.02117 1.96933 A28 1.95973 -0.00756 0.00000 -0.06341 -0.06407 1.89566 A29 1.81676 0.00602 0.00000 0.05143 0.04831 1.86508 A30 1.95973 -0.00773 0.00000 -0.06483 -0.06549 1.89424 A31 1.72038 -0.01295 0.00000 -0.05245 -0.05249 1.66789 A32 1.90955 0.00268 0.00000 0.00339 0.00304 1.91259 A33 1.90825 0.00184 0.00000 -0.00370 -0.00437 1.90388 A34 1.90955 0.00268 0.00000 0.00339 0.00304 1.91259 A35 1.90825 0.00184 0.00000 -0.00370 -0.00437 1.90388 A36 2.07469 0.00129 0.00000 0.03650 0.03652 2.11121 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13324 -0.00019 0.00000 -0.00486 -0.00485 -3.13809 D3 3.13324 0.00019 0.00000 0.00486 0.00485 3.13809 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00194 -0.00011 0.00000 -0.00337 -0.00337 -0.00142 D6 3.14129 -0.00002 0.00000 -0.00086 -0.00086 3.14043 D7 -3.13050 -0.00031 0.00000 -0.00864 -0.00865 -3.13915 D8 0.00885 -0.00022 0.00000 -0.00613 -0.00615 0.00270 D9 2.06987 -0.00445 0.00000 -0.04844 -0.04878 2.02109 D10 -0.05920 -0.00024 0.00000 -0.00388 -0.00393 -0.06313 D11 -2.18889 0.00422 0.00000 0.04395 0.04427 -2.14462 D12 -1.08048 -0.00426 0.00000 -0.04340 -0.04371 -1.12420 D13 3.07363 -0.00005 0.00000 0.00116 0.00113 3.07476 D14 0.94395 0.00441 0.00000 0.04900 0.04933 0.99328 D15 -0.00195 0.00011 0.00000 0.00337 0.00337 0.00142 D16 -3.14129 0.00002 0.00000 0.00086 0.00086 -3.14043 D17 3.13050 0.00031 0.00000 0.00864 0.00865 3.13915 D18 -0.00885 0.00022 0.00000 0.00613 0.00615 -0.00270 D19 -2.06987 0.00445 0.00000 0.04844 0.04878 -2.02109 D20 0.05920 0.00024 0.00000 0.00388 0.00393 0.06313 D21 2.18889 -0.00422 0.00000 -0.04395 -0.04427 2.14462 D22 1.08048 0.00426 0.00000 0.04340 0.04372 1.12420 D23 -3.07364 0.00005 0.00000 -0.00116 -0.00113 -3.07476 D24 -0.94395 -0.00441 0.00000 -0.04899 -0.04933 -0.99328 D25 0.00195 -0.00011 0.00000 -0.00338 -0.00338 -0.00142 D26 -3.13870 -0.00007 0.00000 -0.00209 -0.00209 -3.14079 D27 3.14130 -0.00003 0.00000 -0.00088 -0.00088 3.14043 D28 0.00065 0.00002 0.00000 0.00041 0.00041 0.00106 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14065 0.00004 0.00000 0.00130 0.00129 -3.13936 D31 3.14065 -0.00004 0.00000 -0.00130 -0.00129 3.13936 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00195 0.00011 0.00000 0.00338 0.00338 0.00142 D34 -3.14130 0.00003 0.00000 0.00089 0.00088 -3.14043 D35 3.13870 0.00007 0.00000 0.00209 0.00209 3.14079 D36 -0.00065 -0.00002 0.00000 -0.00041 -0.00041 -0.00106 D37 0.08203 -0.00027 0.00000 0.00304 0.00308 0.08510 D38 2.07463 -0.00231 0.00000 -0.01591 -0.01583 2.05880 D39 -1.90872 0.00294 0.00000 0.03201 0.03181 -1.87691 D40 -2.03881 -0.00164 0.00000 -0.00920 -0.00828 -2.04709 D41 -0.04621 -0.00368 0.00000 -0.02814 -0.02719 -0.07340 D42 2.25363 0.00157 0.00000 0.01977 0.02045 2.27408 D43 2.20420 0.00091 0.00000 0.01106 0.01028 2.21448 D44 -2.08638 -0.00114 0.00000 -0.00788 -0.00863 -2.09501 D45 0.21345 0.00412 0.00000 0.04003 0.03902 0.25247 D46 -0.08203 0.00027 0.00000 -0.00304 -0.00308 -0.08510 D47 -2.07463 0.00231 0.00000 0.01591 0.01583 -2.05880 D48 1.90872 -0.00294 0.00000 -0.03201 -0.03182 1.87691 D49 2.03881 0.00164 0.00000 0.00920 0.00828 2.04710 D50 0.04621 0.00368 0.00000 0.02814 0.02719 0.07340 D51 -2.25363 -0.00157 0.00000 -0.01977 -0.02046 -2.27408 D52 -2.20420 -0.00091 0.00000 -0.01106 -0.01028 -2.21448 D53 2.08638 0.00114 0.00000 0.00788 0.00863 2.09501 D54 -0.21345 -0.00412 0.00000 -0.04003 -0.03902 -0.25247 Item Value Threshold Converged? Maximum Force 0.029208 0.000450 NO RMS Force 0.006102 0.000300 NO Maximum Displacement 0.102579 0.001800 NO RMS Displacement 0.030670 0.001200 NO Predicted change in Energy=-6.949487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769044 -0.702824 -0.104640 2 6 0 0.769435 0.702711 -0.102510 3 6 0 1.975979 1.399383 -0.172235 4 6 0 3.180505 0.696950 -0.245708 5 6 0 3.180117 -0.697971 -0.247821 6 6 0 1.975201 -1.399952 -0.176476 7 6 0 -0.596386 -1.344182 -0.020710 8 6 0 -0.595638 1.344571 -0.016636 9 1 0 1.980271 2.486303 -0.169727 10 1 0 4.119283 1.241081 -0.299191 11 1 0 4.118592 -1.242459 -0.302953 12 1 0 1.978888 -2.486878 -0.177262 13 1 0 -0.852850 -1.922364 -0.917015 14 1 0 -0.851780 1.925609 -0.911184 15 16 0 -1.801737 0.000249 0.166073 16 8 0 -2.714615 0.002234 -0.976150 17 8 0 -2.311440 -0.001685 1.536295 18 1 0 -0.694769 2.020673 0.840929 19 1 0 -0.695893 -2.022825 0.834802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405536 0.000000 3 C 2.424982 1.394978 0.000000 4 C 2.791847 2.415325 1.396313 0.000000 5 C 2.415325 2.791847 2.419618 1.394923 0.000000 6 C 1.394978 2.424982 2.799338 2.419618 1.396313 7 C 1.510888 2.462098 3.763931 4.299041 3.838117 8 C 2.462099 1.510888 2.576904 3.838117 4.299041 9 H 3.412014 2.156814 1.086932 2.155950 3.403723 10 H 3.878236 3.398530 2.152888 1.086390 2.155132 11 H 3.398530 3.878236 3.403998 2.155132 1.086390 12 H 2.156813 3.412014 3.886265 3.403723 2.155950 13 H 2.185812 3.191590 4.426169 4.855864 4.267527 14 H 3.191590 2.185812 2.969711 4.267527 4.855864 15 S 2.678901 2.678901 4.042668 5.047542 5.047543 16 O 3.659579 3.659579 4.959837 5.980687 5.980687 17 O 3.560006 3.560006 4.823280 5.815934 5.815933 18 H 3.233309 2.184260 2.923252 4.236834 4.857071 19 H 2.184261 3.233309 4.456965 4.857071 4.236835 6 7 8 9 10 6 C 0.000000 7 C 2.576904 0.000000 8 C 3.763931 2.688756 0.000000 9 H 3.886265 4.618873 2.821754 0.000000 10 H 3.403998 5.385041 4.724513 2.478449 0.000000 11 H 2.152888 4.724514 5.385041 4.300446 2.483543 12 H 1.086932 2.821755 4.618873 4.973188 4.300446 13 H 2.969712 1.097010 3.398485 5.293521 5.925470 14 H 4.426170 3.398486 1.097010 2.980713 5.055154 15 S 4.042668 1.815284 1.815284 4.538370 6.067504 16 O 4.959837 2.685628 2.685628 5.372418 6.978192 17 O 4.823280 2.677307 2.677307 5.245892 6.802034 18 H 4.456964 3.474817 1.096521 2.897253 5.008266 19 H 2.923252 1.096521 3.474817 5.338836 5.926630 11 12 13 14 15 11 H 0.000000 12 H 2.478450 0.000000 13 H 5.055154 2.980713 0.000000 14 H 5.925470 5.293521 3.847978 0.000000 15 S 6.067504 4.538370 2.402063 2.402063 0.000000 16 O 6.978193 5.372418 2.678384 2.678385 1.462199 17 O 6.802034 5.245891 3.440235 3.440236 1.461954 18 H 5.926630 5.338836 4.320057 1.761701 2.400608 19 H 5.008266 2.897253 1.761701 4.320058 2.400608 16 17 18 19 16 O 0.000000 17 O 2.544591 0.000000 18 H 3.384620 2.680875 0.000000 19 H 3.384619 2.680875 4.043503 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 0.729271 -0.702768 -0.037420 2 6 0 0.729271 0.702768 -0.037420 3 6 0 1.937324 1.399669 -0.007398 4 6 0 3.143887 0.697461 0.020865 5 6 0 3.143887 -0.697461 0.020865 6 6 0 1.937324 -1.399669 -0.007398 7 6 0 -0.638307 -1.344378 -0.066615 8 6 0 -0.638306 1.344378 -0.066615 9 1 0 1.941227 2.486594 -0.006208 10 1 0 4.083774 1.241771 0.044986 11 1 0 4.083774 -1.241771 0.044986 12 1 0 1.941227 -2.486594 -0.006207 13 1 0 -0.819079 -1.923988 -0.980291 14 1 0 -0.819079 1.923989 -0.980290 15 16 0 -1.855234 0.000000 0.016985 16 8 0 -2.669725 0.000000 -1.197359 17 8 0 -2.477379 0.000000 1.339953 18 1 0 -0.808677 2.021751 0.778665 19 1 0 -0.808677 -2.021752 0.778664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5247907 0.6559436 0.5871844 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.8667933938 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000227 0.000000 Ang= -0.03 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) = -858.243880535 A.U. after 12 cycles NFock= 12 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 -0.003398479 0.003613606 0.000604176 2 6 -0.003400347 -0.003613456 0.000593122 3 6 0.001357891 0.001039652 -0.000175313 4 6 -0.001111476 0.002319304 0.000046208 5 6 -0.001112751 -0.002318774 0.000039170 6 6 0.001357277 -0.001039976 -0.000178511 7 6 0.008997284 -0.015744228 -0.001782145 8 6 0.009005925 0.015744527 -0.001734415 9 1 -0.000167163 0.000077452 0.000105539 10 1 -0.000103949 0.000044924 -0.000021406 11 1 -0.000103983 -0.000044814 -0.000021537 12 1 -0.000167173 -0.000077658 0.000105309 13 1 -0.001014392 0.003257031 -0.000637310 14 1 -0.001016196 -0.003254531 -0.000647182 15 16 0.003152261 0.000000252 -0.000769244 16 8 -0.006161824 0.000011423 -0.006390472 17 8 -0.003849854 -0.000012013 0.008650504 18 1 -0.001132330 -0.002888281 0.001102384 19 1 -0.001130722 0.002885560 0.001111123 ------------------------------------------------------------------- Cartesian Forces: Max 0.015744527 RMS 0.004099575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009449361 RMS 0.001872662 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.52D-03 DEPred=-6.95D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1242D-01 Trust test= 1.08D+00 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01190 0.01427 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02140 Eigenvalues --- 0.03196 0.04772 0.05686 0.06247 0.06867 Eigenvalues --- 0.07878 0.07939 0.08497 0.08504 0.10199 Eigenvalues --- 0.10906 0.13001 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.22000 0.22546 0.24092 0.24143 Eigenvalues --- 0.24658 0.25645 0.27356 0.32152 0.32536 Eigenvalues --- 0.32602 0.32613 0.32617 0.34752 0.34877 Eigenvalues --- 0.34958 0.34996 0.35177 0.39265 0.41728 Eigenvalues --- 0.44415 0.45709 0.46112 0.46669 0.91588 Eigenvalues --- 0.97530 RFO step: Lambda=-1.61085561D-03 EMin= 7.05656541D-03 Quartic linear search produced a step of 0.20413. Iteration 1 RMS(Cart)= 0.00944750 RMS(Int)= 0.00030856 Iteration 2 RMS(Cart)= 0.00021703 RMS(Int)= 0.00023475 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65608 0.00116 -0.00530 0.00622 0.00087 2.65695 R2 2.63613 0.00064 0.00070 0.00148 0.00218 2.63831 R3 2.85517 -0.00166 0.00781 -0.00966 -0.00186 2.85330 R4 2.63613 0.00064 0.00070 0.00148 0.00218 2.63831 R5 2.85517 -0.00166 0.00781 -0.00966 -0.00186 2.85330 R6 2.63865 -0.00116 -0.00235 -0.00213 -0.00447 2.63417 R7 2.05400 0.00008 -0.00057 0.00054 -0.00004 2.05397 R8 2.63602 0.00215 -0.00032 0.00542 0.00510 2.64112 R9 2.05298 -0.00007 -0.00118 0.00033 -0.00084 2.05214 R10 2.63865 -0.00116 -0.00235 -0.00213 -0.00447 2.63417 R11 2.05298 -0.00007 -0.00118 0.00033 -0.00084 2.05214 R12 2.05400 0.00008 -0.00057 0.00054 -0.00004 2.05397 R13 2.07305 -0.00096 -0.00500 -0.00113 -0.00613 2.06691 R14 3.43039 0.00691 0.01374 0.02307 0.03684 3.46723 R15 2.07212 -0.00082 -0.00514 -0.00054 -0.00568 2.06644 R16 2.07305 -0.00096 -0.00500 -0.00113 -0.00613 2.06691 R17 3.43039 0.00691 0.01374 0.02307 0.03684 3.46723 R18 2.07212 -0.00082 -0.00514 -0.00054 -0.00568 2.06644 R19 2.76315 0.00884 0.00600 0.00814 0.01415 2.77730 R20 2.76269 0.00945 0.00603 0.00887 0.01490 2.77759 A1 2.09391 0.00007 -0.00058 0.00047 -0.00010 2.09381 A2 2.00938 0.00260 -0.00095 0.01549 0.01448 2.02386 A3 2.17989 -0.00268 0.00153 -0.01595 -0.01438 2.16551 A4 2.09391 0.00007 -0.00058 0.00047 -0.00010 2.09381 A5 2.00938 0.00260 -0.00095 0.01549 0.01448 2.02386 A6 2.17989 -0.00268 0.00153 -0.01595 -0.01438 2.16551 A7 2.09153 -0.00032 0.00157 -0.00191 -0.00035 2.09118 A8 2.09753 -0.00002 -0.00085 -0.00034 -0.00119 2.09634 A9 2.09413 0.00034 -0.00072 0.00225 0.00153 2.09567 A10 2.09775 0.00025 -0.00099 0.00144 0.00044 2.09819 A11 2.08985 -0.00022 0.00072 -0.00152 -0.00080 2.08906 A12 2.09558 -0.00003 0.00027 0.00009 0.00036 2.09594 A13 2.09775 0.00025 -0.00099 0.00144 0.00044 2.09819 A14 2.09558 -0.00003 0.00027 0.00009 0.00036 2.09594 A15 2.08985 -0.00022 0.00072 -0.00152 -0.00080 2.08906 A16 2.09153 -0.00032 0.00157 -0.00191 -0.00035 2.09118 A17 2.09753 -0.00002 -0.00085 -0.00034 -0.00118 2.09634 A18 2.09413 0.00034 -0.00072 0.00225 0.00153 2.09567 A19 1.97102 0.00153 0.00489 0.00884 0.01312 1.98414 A20 1.86649 -0.00326 0.00626 -0.02568 -0.01938 1.84711 A21 1.96933 0.00164 0.00432 0.01038 0.01409 1.98342 A22 1.89566 -0.00064 -0.01308 -0.01146 -0.02461 1.87105 A23 1.86508 0.00131 0.00986 0.02835 0.03694 1.90202 A24 1.89424 -0.00074 -0.01337 -0.01242 -0.02586 1.86838 A25 1.97102 0.00153 0.00489 0.00884 0.01312 1.98414 A26 1.86649 -0.00326 0.00626 -0.02568 -0.01938 1.84711 A27 1.96933 0.00164 0.00432 0.01038 0.01409 1.98342 A28 1.89566 -0.00064 -0.01308 -0.01146 -0.02461 1.87105 A29 1.86508 0.00131 0.00986 0.02835 0.03694 1.90202 A30 1.89424 -0.00074 -0.01337 -0.01242 -0.02586 1.86838 A31 1.66789 0.00129 -0.01071 0.01906 0.00830 1.67619 A32 1.91259 -0.00017 0.00062 -0.00051 0.00004 1.91263 A33 1.90388 -0.00011 -0.00089 0.00078 -0.00025 1.90363 A34 1.91259 -0.00017 0.00062 -0.00051 0.00004 1.91263 A35 1.90388 -0.00011 -0.00089 0.00078 -0.00025 1.90363 A36 2.11121 -0.00035 0.00746 -0.01234 -0.00488 2.10632 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13809 -0.00006 -0.00099 -0.00422 -0.00527 3.13983 D3 3.13809 0.00006 0.00099 0.00422 0.00527 -3.13983 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00142 -0.00002 -0.00069 -0.00002 -0.00072 -0.00214 D6 3.14043 -0.00002 -0.00018 -0.00056 -0.00074 3.13969 D7 -3.13915 -0.00010 -0.00177 -0.00475 -0.00650 3.13754 D8 0.00270 -0.00010 -0.00125 -0.00529 -0.00653 -0.00382 D9 2.02109 -0.00212 -0.00996 -0.03348 -0.04382 1.97727 D10 -0.06313 -0.00009 -0.00080 -0.00764 -0.00847 -0.07160 D11 -2.14462 0.00200 0.00904 0.01838 0.02779 -2.11683 D12 -1.12420 -0.00205 -0.00892 -0.02897 -0.03827 -1.16247 D13 3.07476 -0.00002 0.00023 -0.00314 -0.00292 3.07184 D14 0.99328 0.00207 0.01007 0.02288 0.03334 1.02661 D15 0.00142 0.00002 0.00069 0.00002 0.00072 0.00214 D16 -3.14043 0.00002 0.00018 0.00056 0.00074 -3.13969 D17 3.13915 0.00010 0.00177 0.00475 0.00650 -3.13754 D18 -0.00270 0.00010 0.00125 0.00529 0.00652 0.00382 D19 -2.02109 0.00212 0.00996 0.03348 0.04382 -1.97727 D20 0.06313 0.00009 0.00080 0.00764 0.00847 0.07160 D21 2.14462 -0.00200 -0.00904 -0.01838 -0.02779 2.11683 D22 1.12420 0.00205 0.00892 0.02897 0.03827 1.16247 D23 -3.07476 0.00002 -0.00023 0.00314 0.00293 -3.07184 D24 -0.99328 -0.00207 -0.01007 -0.02288 -0.03334 -1.02661 D25 -0.00142 -0.00002 -0.00069 -0.00002 -0.00072 -0.00214 D26 -3.14079 -0.00002 -0.00043 -0.00066 -0.00109 3.14131 D27 3.14043 -0.00002 -0.00018 -0.00056 -0.00074 3.13968 D28 0.00106 -0.00002 0.00008 -0.00120 -0.00111 -0.00005 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13936 0.00000 0.00026 -0.00064 -0.00037 -3.13973 D31 3.13936 0.00000 -0.00026 0.00064 0.00037 3.13973 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00142 0.00002 0.00069 0.00002 0.00072 0.00214 D34 -3.14043 0.00002 0.00018 0.00056 0.00074 -3.13968 D35 3.14079 0.00002 0.00043 0.00066 0.00109 -3.14131 D36 -0.00106 0.00002 -0.00008 0.00120 0.00111 0.00005 D37 0.08510 0.00007 0.00063 0.01059 0.01121 0.09631 D38 2.05880 0.00040 -0.00323 0.01807 0.01484 2.07364 D39 -1.87691 -0.00031 0.00649 0.00164 0.00809 -1.86882 D40 -2.04709 0.00052 -0.00169 0.02167 0.02006 -2.02703 D41 -0.07340 0.00084 -0.00555 0.02915 0.02370 -0.04970 D42 2.27408 0.00013 0.00418 0.01272 0.01694 2.29102 D43 2.21448 -0.00029 0.00210 0.00092 0.00295 2.21743 D44 -2.09501 0.00004 -0.00176 0.00840 0.00658 -2.08843 D45 0.25247 -0.00067 0.00796 -0.00803 -0.00017 0.25230 D46 -0.08510 -0.00007 -0.00063 -0.01059 -0.01121 -0.09631 D47 -2.05880 -0.00040 0.00323 -0.01807 -0.01484 -2.07364 D48 1.87691 0.00031 -0.00649 -0.00164 -0.00809 1.86882 D49 2.04710 -0.00052 0.00169 -0.02167 -0.02006 2.02703 D50 0.07340 -0.00084 0.00555 -0.02915 -0.02370 0.04970 D51 -2.27408 -0.00013 -0.00418 -0.01272 -0.01694 -2.29102 D52 -2.21448 0.00029 -0.00210 -0.00092 -0.00295 -2.21743 D53 2.09501 -0.00004 0.00176 -0.00840 -0.00658 2.08843 D54 -0.25247 0.00067 -0.00796 0.00803 0.00017 -0.25230 Item Value Threshold Converged? Maximum Force 0.009449 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.036938 0.001800 NO RMS Displacement 0.009401 0.001200 NO Predicted change in Energy=-1.034540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769909 -0.703058 -0.102847 2 6 0 0.770300 0.702938 -0.100717 3 6 0 1.977936 1.400070 -0.170033 4 6 0 3.180085 0.698296 -0.243760 5 6 0 3.179696 -0.699322 -0.245877 6 6 0 1.977157 -1.400647 -0.174276 7 6 0 -0.585680 -1.363716 -0.027255 8 6 0 -0.584921 1.364118 -0.023122 9 1 0 1.981086 2.486973 -0.166757 10 1 0 4.118245 1.242540 -0.297866 11 1 0 4.117554 -1.243921 -0.301634 12 1 0 1.979703 -2.487557 -0.174294 13 1 0 -0.859044 -1.910645 -0.934150 14 1 0 -0.857981 1.913944 -0.928356 15 16 0 -1.796963 0.000242 0.169766 16 8 0 -2.726191 0.002226 -0.968876 17 8 0 -2.302067 -0.001708 1.550088 18 1 0 -0.702746 2.022507 0.841989 19 1 0 -0.703871 -2.024658 0.835857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405997 0.000000 3 C 2.426311 1.396131 0.000000 4 C 2.791522 2.414031 1.393945 0.000000 5 C 2.414031 2.791522 2.420212 1.397620 0.000000 6 C 1.396131 2.426311 2.800720 2.420212 1.393945 7 C 1.509902 2.472880 3.772402 4.298808 3.829787 8 C 2.472880 1.509902 2.567316 3.829787 4.298808 9 H 3.412818 2.157115 1.086913 2.154737 3.405203 10 H 3.877465 3.396877 2.149902 1.085944 2.157407 11 H 3.396877 3.877465 3.403817 2.157407 1.085944 12 H 2.157115 3.412818 3.887630 3.405203 2.154737 13 H 2.191534 3.190641 4.426417 4.857754 4.272289 14 H 3.190641 2.191534 2.980193 4.272288 4.857755 15 S 2.675403 2.675403 4.040401 5.042746 5.042746 16 O 3.670170 3.670170 4.972015 5.991194 5.991194 17 O 3.558247 3.558247 4.821019 5.810498 5.810498 18 H 3.238847 2.190849 2.932179 4.243673 4.864686 19 H 2.190849 3.238847 4.464601 4.864686 4.243673 6 7 8 9 10 6 C 0.000000 7 C 2.567316 0.000000 8 C 3.772402 2.727837 0.000000 9 H 3.887630 4.629854 2.804608 0.000000 10 H 3.403817 5.384488 4.712753 2.476541 0.000000 11 H 2.149902 4.712753 5.384488 4.301425 2.486464 12 H 1.086913 2.804608 4.629854 4.974536 4.301425 13 H 2.980193 1.093764 3.410159 5.290961 5.926284 14 H 4.426417 3.410159 1.093764 2.994778 5.060744 15 S 4.040401 1.834777 1.834777 4.535496 6.062316 16 O 4.972015 2.708180 2.708180 5.382919 6.988200 17 O 4.821019 2.699826 2.699825 5.242756 6.795844 18 H 4.464601 3.497970 1.093515 2.904522 5.014935 19 H 2.932179 1.093515 3.497970 5.345002 5.934031 11 12 13 14 15 11 H 0.000000 12 H 2.476541 0.000000 13 H 5.060744 2.994778 0.000000 14 H 5.926284 5.290962 3.824593 0.000000 15 S 6.062316 4.535496 2.397877 2.397877 0.000000 16 O 6.988200 5.382919 2.673297 2.673297 1.469685 17 O 6.795844 5.242756 3.449317 3.449317 1.469837 18 H 5.934031 5.345002 4.318424 1.780450 2.395569 19 H 5.014935 2.904522 1.780450 4.318424 2.395569 16 17 18 19 16 O 0.000000 17 O 2.554423 0.000000 18 H 3.384538 2.675197 0.000000 19 H 3.384538 2.675198 4.047171 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 0.728062 -0.702999 -0.037731 2 6 0 0.728062 0.702999 -0.037731 3 6 0 1.937157 1.400360 -0.006813 4 6 0 3.141365 0.698810 0.021394 5 6 0 3.141365 -0.698810 0.021394 6 6 0 1.937158 -1.400360 -0.006813 7 6 0 -0.628999 -1.363918 -0.074831 8 6 0 -0.628999 1.363918 -0.074831 9 1 0 1.939859 2.487268 -0.004952 10 1 0 4.080680 1.243232 0.045151 11 1 0 4.080681 -1.243232 0.045151 12 1 0 1.939859 -2.487268 -0.004952 13 1 0 -0.825430 -1.912297 -1.000582 14 1 0 -0.825430 1.912297 -1.000582 15 16 0 -1.852726 0.000000 0.018043 16 8 0 -2.683409 0.000000 -1.194368 17 8 0 -2.471568 0.000000 1.351256 18 1 0 -0.818905 2.023585 0.776374 19 1 0 -0.818905 -2.023585 0.776374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5024892 0.6558023 0.5865041 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 708.3498278622 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000447 0.000000 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245052879 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.002392249 0.001220062 0.000130609 2 6 -0.002392976 -0.001219158 0.000126949 3 6 0.000460144 0.000352802 -0.000003968 4 6 0.000142208 0.000077816 0.000012148 5 6 0.000142147 -0.000077966 0.000011925 6 6 0.000459943 -0.000352988 -0.000005029 7 6 0.002576588 -0.001827525 -0.000245400 8 6 0.002577604 0.001826828 -0.000239838 9 1 -0.000174755 0.000004211 0.000047214 10 1 0.000314428 -0.000012252 -0.000025349 11 1 0.000314407 0.000012169 -0.000025315 12 1 -0.000174763 -0.000004260 0.000047201 13 1 0.000050425 0.000234272 -0.000760803 14 1 0.000050290 -0.000231992 -0.000761513 15 16 -0.001053673 0.000000157 0.000124247 16 8 -0.000730135 0.000001093 -0.000599257 17 8 -0.000205414 -0.000001466 0.000993224 18 1 0.000017915 0.000079197 0.000586585 19 1 0.000017865 -0.000081000 0.000586369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577604 RMS 0.000843401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794694 RMS 0.000430934 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-03 DEPred=-1.03D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7839D-01 Trust test= 1.13D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.01199 0.01426 0.01627 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03322 0.04984 0.05347 0.06398 0.06749 Eigenvalues --- 0.07779 0.08053 0.08193 0.08601 0.10120 Eigenvalues --- 0.10702 0.13023 0.15989 0.16000 0.16000 Eigenvalues --- 0.16011 0.21776 0.22000 0.22718 0.24119 Eigenvalues --- 0.24665 0.25693 0.27367 0.32191 0.32602 Eigenvalues --- 0.32609 0.32617 0.32665 0.34801 0.34877 Eigenvalues --- 0.34988 0.34996 0.35712 0.39289 0.41734 Eigenvalues --- 0.44459 0.45924 0.46112 0.46622 0.91341 Eigenvalues --- 0.97530 RFO step: Lambda=-7.51958957D-05 EMin= 6.94009608D-03 Quartic linear search produced a step of 0.19426. Iteration 1 RMS(Cart)= 0.00869436 RMS(Int)= 0.00006026 Iteration 2 RMS(Cart)= 0.00005665 RMS(Int)= 0.00003923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65695 -0.00065 0.00017 -0.00286 -0.00268 2.65427 R2 2.63831 0.00084 0.00042 0.00187 0.00229 2.64060 R3 2.85330 -0.00141 -0.00036 -0.00385 -0.00421 2.84909 R4 2.63831 0.00084 0.00042 0.00187 0.00229 2.64060 R5 2.85330 -0.00141 -0.00036 -0.00385 -0.00421 2.84909 R6 2.63417 0.00038 -0.00087 0.00134 0.00048 2.63465 R7 2.05397 0.00000 -0.00001 -0.00006 -0.00006 2.05391 R8 2.64112 0.00003 0.00099 -0.00066 0.00033 2.64145 R9 2.05214 0.00027 -0.00016 0.00087 0.00071 2.05285 R10 2.63417 0.00038 -0.00087 0.00134 0.00048 2.63465 R11 2.05214 0.00027 -0.00016 0.00087 0.00071 2.05285 R12 2.05397 0.00000 -0.00001 -0.00006 -0.00006 2.05391 R13 2.06691 0.00050 -0.00119 0.00206 0.00087 2.06778 R14 3.46723 0.00179 0.00716 0.00436 0.01150 3.47873 R15 2.06644 0.00051 -0.00110 0.00200 0.00090 2.06734 R16 2.06691 0.00050 -0.00119 0.00206 0.00087 2.06778 R17 3.46723 0.00179 0.00716 0.00436 0.01150 3.47873 R18 2.06644 0.00051 -0.00110 0.00200 0.00090 2.06734 R19 2.77730 0.00093 0.00275 -0.00014 0.00260 2.77991 R20 2.77759 0.00100 0.00289 -0.00016 0.00274 2.78033 A1 2.09381 -0.00012 -0.00002 -0.00069 -0.00071 2.09310 A2 2.02386 0.00079 0.00281 0.00140 0.00422 2.02808 A3 2.16551 -0.00067 -0.00279 -0.00071 -0.00351 2.16200 A4 2.09381 -0.00012 -0.00002 -0.00069 -0.00071 2.09310 A5 2.02386 0.00079 0.00281 0.00140 0.00422 2.02808 A6 2.16551 -0.00067 -0.00279 -0.00071 -0.00351 2.16200 A7 2.09118 0.00029 -0.00007 0.00176 0.00169 2.09287 A8 2.09634 -0.00033 -0.00023 -0.00204 -0.00227 2.09407 A9 2.09567 0.00004 0.00030 0.00028 0.00058 2.09624 A10 2.09819 -0.00017 0.00009 -0.00106 -0.00098 2.09721 A11 2.08906 0.00026 -0.00016 0.00192 0.00177 2.09082 A12 2.09594 -0.00009 0.00007 -0.00086 -0.00079 2.09515 A13 2.09819 -0.00017 0.00009 -0.00106 -0.00098 2.09721 A14 2.09594 -0.00009 0.00007 -0.00086 -0.00079 2.09515 A15 2.08906 0.00026 -0.00016 0.00192 0.00177 2.09082 A16 2.09118 0.00029 -0.00007 0.00176 0.00169 2.09287 A17 2.09634 -0.00033 -0.00023 -0.00204 -0.00227 2.09407 A18 2.09567 0.00004 0.00030 0.00028 0.00058 2.09624 A19 1.98414 0.00007 0.00255 -0.00229 0.00011 1.98425 A20 1.84711 -0.00069 -0.00376 -0.00101 -0.00483 1.84228 A21 1.98342 0.00011 0.00274 -0.00191 0.00069 1.98411 A22 1.87105 0.00017 -0.00478 0.00217 -0.00258 1.86847 A23 1.90202 0.00019 0.00718 0.00180 0.00885 1.91087 A24 1.86838 0.00013 -0.00502 0.00164 -0.00337 1.86501 A25 1.98414 0.00007 0.00255 -0.00229 0.00011 1.98425 A26 1.84711 -0.00069 -0.00376 -0.00101 -0.00483 1.84228 A27 1.98342 0.00011 0.00274 -0.00191 0.00069 1.98411 A28 1.87105 0.00017 -0.00478 0.00217 -0.00258 1.86847 A29 1.90202 0.00019 0.00718 0.00180 0.00885 1.91087 A30 1.86838 0.00013 -0.00502 0.00164 -0.00337 1.86501 A31 1.67619 -0.00022 0.00161 -0.00238 -0.00081 1.67538 A32 1.91263 0.00008 0.00001 0.00049 0.00051 1.91314 A33 1.90363 0.00003 -0.00005 -0.00046 -0.00051 1.90312 A34 1.91263 0.00008 0.00001 0.00049 0.00051 1.91314 A35 1.90363 0.00003 -0.00005 -0.00046 -0.00051 1.90312 A36 2.10632 -0.00005 -0.00095 0.00147 0.00051 2.10683 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13983 0.00000 -0.00102 0.00034 -0.00070 3.13913 D3 -3.13983 0.00000 0.00102 -0.00034 0.00070 -3.13913 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00214 0.00000 -0.00014 0.00044 0.00030 -0.00184 D6 3.13969 -0.00002 -0.00014 -0.00076 -0.00090 3.13879 D7 3.13754 0.00001 -0.00126 0.00081 -0.00045 3.13709 D8 -0.00382 -0.00001 -0.00127 -0.00038 -0.00165 -0.00547 D9 1.97727 -0.00026 -0.00851 -0.00789 -0.01648 1.96080 D10 -0.07160 -0.00007 -0.00165 -0.00864 -0.01031 -0.08191 D11 -2.11683 0.00015 0.00540 -0.00896 -0.00351 -2.12033 D12 -1.16247 -0.00026 -0.00744 -0.00825 -0.01575 -1.17822 D13 3.07184 -0.00007 -0.00057 -0.00900 -0.00958 3.06226 D14 1.02661 0.00015 0.00648 -0.00932 -0.00278 1.02383 D15 0.00214 0.00000 0.00014 -0.00044 -0.00030 0.00184 D16 -3.13969 0.00002 0.00014 0.00076 0.00090 -3.13879 D17 -3.13754 -0.00001 0.00126 -0.00081 0.00045 -3.13709 D18 0.00382 0.00001 0.00127 0.00038 0.00165 0.00547 D19 -1.97727 0.00026 0.00851 0.00789 0.01648 -1.96080 D20 0.07160 0.00007 0.00165 0.00864 0.01031 0.08191 D21 2.11683 -0.00015 -0.00540 0.00896 0.00351 2.12033 D22 1.16247 0.00026 0.00744 0.00825 0.01575 1.17822 D23 -3.07184 0.00007 0.00057 0.00900 0.00958 -3.06226 D24 -1.02661 -0.00015 -0.00648 0.00932 0.00278 -1.02383 D25 -0.00214 0.00000 -0.00014 0.00044 0.00030 -0.00184 D26 3.14131 0.00001 -0.00021 0.00046 0.00025 3.14156 D27 3.13968 -0.00002 -0.00014 -0.00075 -0.00090 3.13878 D28 -0.00005 -0.00002 -0.00022 -0.00074 -0.00095 -0.00101 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13973 0.00000 -0.00007 0.00001 -0.00006 -3.13978 D31 3.13973 0.00000 0.00007 -0.00001 0.00006 3.13978 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00214 0.00000 0.00014 -0.00044 -0.00030 0.00184 D34 -3.13968 0.00002 0.00014 0.00075 0.00090 -3.13878 D35 -3.14131 -0.00001 0.00021 -0.00046 -0.00025 -3.14156 D36 0.00005 0.00002 0.00022 0.00074 0.00095 0.00101 D37 0.09631 0.00004 0.00218 0.01145 0.01361 0.10992 D38 2.07364 0.00006 0.00288 0.01108 0.01395 2.08760 D39 -1.86882 0.00009 0.00157 0.01307 0.01464 -1.85418 D40 -2.02703 0.00024 0.00390 0.01353 0.01740 -2.00963 D41 -0.04970 0.00026 0.00460 0.01317 0.01774 -0.03196 D42 2.29102 0.00029 0.00329 0.01515 0.01843 2.30945 D43 2.21743 -0.00013 0.00057 0.00953 0.01012 2.22755 D44 -2.08843 -0.00011 0.00128 0.00917 0.01046 -2.07796 D45 0.25230 -0.00008 -0.00003 0.01115 0.01115 0.26345 D46 -0.09631 -0.00004 -0.00218 -0.01145 -0.01361 -0.10992 D47 -2.07364 -0.00006 -0.00288 -0.01108 -0.01395 -2.08760 D48 1.86882 -0.00009 -0.00157 -0.01307 -0.01464 1.85418 D49 2.02703 -0.00024 -0.00390 -0.01353 -0.01740 2.00963 D50 0.04970 -0.00026 -0.00460 -0.01317 -0.01774 0.03196 D51 -2.29102 -0.00029 -0.00329 -0.01515 -0.01843 -2.30945 D52 -2.21743 0.00013 -0.00057 -0.00953 -0.01012 -2.22755 D53 2.08843 0.00011 -0.00128 -0.00917 -0.01046 2.07796 D54 -0.25230 0.00008 0.00003 -0.01115 -0.01115 -0.26345 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.033434 0.001800 NO RMS Displacement 0.008709 0.001200 NO Predicted change in Energy=-6.595350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767266 -0.702344 -0.105272 2 6 0 0.767656 0.702234 -0.103144 3 6 0 1.977025 1.399106 -0.169239 4 6 0 3.180291 0.698377 -0.239357 5 6 0 3.179902 -0.699416 -0.241475 6 6 0 1.976247 -1.399685 -0.173480 7 6 0 -0.583791 -1.367730 -0.034603 8 6 0 -0.583030 1.368153 -0.030458 9 1 0 1.978531 2.485976 -0.165014 10 1 0 4.119364 1.242063 -0.290705 11 1 0 4.118673 -1.243466 -0.294471 12 1 0 1.977148 -2.486564 -0.172548 13 1 0 -0.858993 -1.902185 -0.948903 14 1 0 -0.857934 1.905529 -0.943133 15 16 0 -1.797303 0.000231 0.177180 16 8 0 -2.741135 0.002203 -0.951184 17 8 0 -2.285430 -0.001736 1.565132 18 1 0 -0.700576 2.030386 0.832356 19 1 0 -0.701705 -2.032509 0.826200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404579 0.000000 3 C 2.425634 1.397345 0.000000 4 C 2.793329 2.416480 1.394197 0.000000 5 C 2.416480 2.793329 2.419901 1.397794 0.000000 6 C 1.397345 2.425634 2.798794 2.419902 1.394197 7 C 1.507675 2.473025 3.772437 4.298724 3.828162 8 C 2.473025 1.507675 2.564001 3.828162 4.298724 9 H 3.411176 2.156799 1.086880 2.155288 3.405270 10 H 3.879648 3.400080 2.151518 1.086320 2.157395 11 H 3.400080 3.879648 3.403751 2.157395 1.086320 12 H 2.156799 3.411176 3.885671 3.405270 2.155288 13 H 2.189988 3.185010 4.421470 4.856150 4.273146 14 H 3.185010 2.189988 2.982008 4.273146 4.856150 15 S 2.674024 2.674024 4.040101 5.043546 5.043546 16 O 3.677068 3.677068 4.982350 6.004552 6.004552 17 O 3.549655 3.549655 4.810294 5.798313 5.798313 18 H 3.240605 2.189716 2.927671 4.240748 4.864467 19 H 2.189716 3.240605 4.465700 4.864467 4.240748 6 7 8 9 10 6 C 0.000000 7 C 2.564001 0.000000 8 C 3.772437 2.735886 0.000000 9 H 3.885671 4.629638 2.798076 0.000000 10 H 3.403751 5.384819 4.711278 2.479170 0.000000 11 H 2.151518 4.711278 5.384819 4.301826 2.485532 12 H 1.086880 2.798076 4.629638 4.972546 4.301826 13 H 2.982008 1.094222 3.408050 5.284125 5.924825 14 H 4.421470 3.408050 1.094222 2.997986 5.063531 15 S 4.040101 1.840865 1.840865 4.533536 6.063663 16 O 4.982350 2.714953 2.714954 5.390959 7.002852 17 O 4.810294 2.705673 2.705673 5.231011 6.783255 18 H 4.465700 3.508910 1.093992 2.894809 5.011441 19 H 2.927671 1.093992 3.508910 5.346296 5.934055 11 12 13 14 15 11 H 0.000000 12 H 2.479170 0.000000 13 H 5.063531 2.997986 0.000000 14 H 5.924826 5.284125 3.807719 0.000000 15 S 6.063663 4.533536 2.401599 2.401599 0.000000 16 O 7.002852 5.390959 2.677529 2.677529 1.471064 17 O 6.783255 5.231011 3.459306 3.459306 1.471286 18 H 5.934055 5.346296 4.320080 1.786817 2.398665 19 H 5.011441 2.894809 1.786817 4.320080 2.398665 16 17 18 19 16 O 0.000000 17 O 2.557250 0.000000 18 H 3.385029 2.679224 0.000000 19 H 3.385029 2.679224 4.062899 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 0.726030 -0.702290 -0.043175 2 6 0 0.726030 0.702290 -0.043175 3 6 0 1.936559 1.399397 -0.008027 4 6 0 3.141553 0.698897 0.024740 5 6 0 3.141553 -0.698897 0.024740 6 6 0 1.936559 -1.399397 -0.008027 7 6 0 -0.626070 -1.367943 -0.085772 8 6 0 -0.626070 1.367943 -0.085772 9 1 0 1.937540 2.486273 -0.005356 10 1 0 4.081529 1.242766 0.052003 11 1 0 4.081529 -1.242766 0.052003 12 1 0 1.937540 -2.486273 -0.005356 13 1 0 -0.823040 -1.903859 -1.019216 14 1 0 -0.823040 1.903859 -1.019216 15 16 0 -1.853332 0.000000 0.020734 16 8 0 -2.698558 0.000000 -1.183268 17 8 0 -2.456865 0.000000 1.362535 18 1 0 -0.816120 2.031450 0.763026 19 1 0 -0.816120 -2.031450 0.763026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4984284 0.6556562 0.5863857 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.9784485549 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000737 0.000000 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) = -858.245136641 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000372992 -0.000007999 -0.000038776 2 6 -0.000373007 0.000008299 -0.000038749 3 6 0.000342968 0.000028231 0.000112017 4 6 -0.000176257 0.000223211 -0.000005372 5 6 -0.000176382 -0.000223104 -0.000006051 6 6 0.000342959 -0.000028741 0.000111932 7 6 0.000386485 0.000127851 0.000113558 8 6 0.000386412 -0.000128398 0.000113174 9 1 -0.000051572 0.000036418 0.000009359 10 1 -0.000009161 0.000006519 0.000001088 11 1 -0.000009164 -0.000006514 0.000001068 12 1 -0.000051596 -0.000036420 0.000009249 13 1 0.000055375 -0.000026239 -0.000105559 14 1 0.000055387 0.000026531 -0.000105479 15 16 -0.000872932 0.000000210 -0.000001930 16 8 0.000197205 -0.000000979 0.000618985 17 8 0.000364170 0.000000689 -0.000511857 18 1 -0.000018873 0.000276585 -0.000137911 19 1 -0.000019026 -0.000276150 -0.000138747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872932 RMS 0.000224430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604253 RMS 0.000119622 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.38D-05 DEPred=-6.60D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 8.4853D-01 2.3099D-01 Trust test= 1.27D+00 RLast= 7.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00451 0.01202 0.01424 0.01628 0.02083 Eigenvalues --- 0.02100 0.02104 0.02119 0.02135 0.02138 Eigenvalues --- 0.03347 0.05039 0.06219 0.06428 0.06750 Eigenvalues --- 0.07738 0.08013 0.08130 0.08591 0.10188 Eigenvalues --- 0.10672 0.13001 0.15940 0.16000 0.16000 Eigenvalues --- 0.16048 0.21631 0.22000 0.22709 0.24119 Eigenvalues --- 0.24665 0.25760 0.27362 0.32195 0.32600 Eigenvalues --- 0.32602 0.32617 0.32644 0.34243 0.34877 Eigenvalues --- 0.34990 0.34996 0.35005 0.39280 0.41726 Eigenvalues --- 0.44419 0.46112 0.46177 0.46720 0.94957 Eigenvalues --- 0.97530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.85789223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30735 -0.30735 Iteration 1 RMS(Cart)= 0.01157662 RMS(Int)= 0.00007129 Iteration 2 RMS(Cart)= 0.00008706 RMS(Int)= 0.00001587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65427 0.00004 -0.00082 0.00020 -0.00062 2.65365 R2 2.64060 0.00014 0.00071 0.00027 0.00097 2.64157 R3 2.84909 -0.00027 -0.00129 -0.00061 -0.00190 2.84719 R4 2.64060 0.00014 0.00071 0.00027 0.00097 2.64157 R5 2.84909 -0.00027 -0.00129 -0.00061 -0.00190 2.84719 R6 2.63465 -0.00018 0.00015 -0.00065 -0.00050 2.63415 R7 2.05391 0.00004 -0.00002 0.00012 0.00010 2.05401 R8 2.64145 0.00019 0.00010 0.00062 0.00073 2.64218 R9 2.05285 0.00000 0.00022 -0.00010 0.00011 2.05296 R10 2.63465 -0.00018 0.00015 -0.00065 -0.00050 2.63415 R11 2.05285 0.00000 0.00022 -0.00010 0.00011 2.05296 R12 2.05391 0.00004 -0.00002 0.00012 0.00010 2.05401 R13 2.06778 0.00009 0.00027 0.00005 0.00032 2.06810 R14 3.47873 0.00029 0.00354 0.00157 0.00510 3.48383 R15 2.06734 0.00006 0.00028 -0.00005 0.00023 2.06758 R16 2.06778 0.00009 0.00027 0.00005 0.00032 2.06810 R17 3.47873 0.00029 0.00354 0.00157 0.00510 3.48383 R18 2.06734 0.00006 0.00028 -0.00005 0.00023 2.06758 R19 2.77991 -0.00060 0.00080 -0.00055 0.00025 2.78016 R20 2.78033 -0.00060 0.00084 -0.00054 0.00030 2.78062 A1 2.09310 0.00000 -0.00022 0.00012 -0.00010 2.09301 A2 2.02808 0.00010 0.00130 0.00013 0.00139 2.02947 A3 2.16200 -0.00010 -0.00108 -0.00025 -0.00129 2.16071 A4 2.09310 0.00000 -0.00022 0.00012 -0.00010 2.09301 A5 2.02808 0.00010 0.00130 0.00013 0.00139 2.02947 A6 2.16200 -0.00010 -0.00108 -0.00025 -0.00129 2.16071 A7 2.09287 -0.00003 0.00052 -0.00035 0.00016 2.09303 A8 2.09407 -0.00004 -0.00070 -0.00019 -0.00088 2.09319 A9 2.09624 0.00007 0.00018 0.00054 0.00072 2.09696 A10 2.09721 0.00003 -0.00030 0.00023 -0.00007 2.09715 A11 2.09082 -0.00003 0.00054 -0.00028 0.00026 2.09108 A12 2.09515 -0.00001 -0.00024 0.00005 -0.00019 2.09496 A13 2.09721 0.00003 -0.00030 0.00023 -0.00007 2.09715 A14 2.09515 -0.00001 -0.00024 0.00005 -0.00019 2.09496 A15 2.09082 -0.00003 0.00054 -0.00028 0.00026 2.09108 A16 2.09287 -0.00003 0.00052 -0.00035 0.00016 2.09303 A17 2.09407 -0.00004 -0.00070 -0.00019 -0.00088 2.09319 A18 2.09624 0.00007 0.00018 0.00054 0.00072 2.09696 A19 1.98425 0.00002 0.00003 0.00036 0.00039 1.98464 A20 1.84228 -0.00009 -0.00148 -0.00082 -0.00238 1.83991 A21 1.98411 -0.00001 0.00021 0.00025 0.00048 1.98459 A22 1.86847 0.00008 -0.00079 0.00057 -0.00020 1.86826 A23 1.91087 -0.00009 0.00272 -0.00090 0.00180 1.91267 A24 1.86501 0.00011 -0.00104 0.00063 -0.00040 1.86461 A25 1.98425 0.00002 0.00003 0.00036 0.00039 1.98464 A26 1.84228 -0.00009 -0.00148 -0.00082 -0.00238 1.83991 A27 1.98411 -0.00001 0.00021 0.00025 0.00048 1.98459 A28 1.86847 0.00008 -0.00079 0.00057 -0.00020 1.86826 A29 1.91087 -0.00009 0.00272 -0.00090 0.00180 1.91267 A30 1.86501 0.00011 -0.00104 0.00063 -0.00040 1.86461 A31 1.67538 -0.00004 -0.00025 -0.00086 -0.00119 1.67418 A32 1.91314 0.00006 0.00016 0.00098 0.00116 1.91430 A33 1.90312 -0.00003 -0.00016 -0.00054 -0.00069 1.90243 A34 1.91314 0.00006 0.00016 0.00098 0.00116 1.91430 A35 1.90312 -0.00003 -0.00016 -0.00054 -0.00069 1.90243 A36 2.10683 -0.00003 0.00016 -0.00016 -0.00002 2.10681 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13913 0.00002 -0.00022 0.00029 0.00007 3.13919 D3 -3.13913 -0.00002 0.00022 -0.00029 -0.00007 -3.13919 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00184 -0.00001 0.00009 -0.00070 -0.00061 -0.00245 D6 3.13879 -0.00001 -0.00028 -0.00035 -0.00063 3.13816 D7 3.13709 0.00000 -0.00014 -0.00039 -0.00053 3.13656 D8 -0.00547 0.00001 -0.00051 -0.00004 -0.00055 -0.00602 D9 1.96080 0.00000 -0.00506 -0.01024 -0.01532 1.94548 D10 -0.08191 -0.00004 -0.00317 -0.01059 -0.01377 -0.09568 D11 -2.12033 -0.00012 -0.00108 -0.01097 -0.01205 -2.13238 D12 -1.17822 -0.00002 -0.00484 -0.01054 -0.01539 -1.19361 D13 3.06226 -0.00006 -0.00294 -0.01089 -0.01384 3.04841 D14 1.02383 -0.00014 -0.00085 -0.01127 -0.01212 1.01172 D15 0.00184 0.00001 -0.00009 0.00070 0.00061 0.00245 D16 -3.13879 0.00001 0.00028 0.00035 0.00063 -3.13816 D17 -3.13709 0.00000 0.00014 0.00039 0.00053 -3.13656 D18 0.00547 -0.00001 0.00051 0.00004 0.00055 0.00602 D19 -1.96080 0.00000 0.00506 0.01024 0.01532 -1.94548 D20 0.08191 0.00004 0.00317 0.01059 0.01377 0.09568 D21 2.12033 0.00012 0.00108 0.01097 0.01205 2.13238 D22 1.17822 0.00002 0.00484 0.01054 0.01539 1.19361 D23 -3.06226 0.00006 0.00294 0.01089 0.01384 -3.04841 D24 -1.02383 0.00014 0.00085 0.01127 0.01212 -1.01172 D25 -0.00184 -0.00001 0.00009 -0.00071 -0.00061 -0.00245 D26 3.14156 -0.00001 0.00008 -0.00031 -0.00024 3.14132 D27 3.13878 -0.00001 -0.00028 -0.00036 -0.00063 3.13815 D28 -0.00101 0.00000 -0.00029 0.00004 -0.00026 -0.00126 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13978 0.00001 -0.00002 0.00039 0.00038 -3.13941 D31 3.13978 -0.00001 0.00002 -0.00039 -0.00038 3.13941 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00184 0.00001 -0.00009 0.00071 0.00061 0.00245 D34 -3.13878 0.00001 0.00028 0.00036 0.00063 -3.13815 D35 -3.14156 0.00001 -0.00008 0.00031 0.00024 -3.14132 D36 0.00101 0.00000 0.00029 -0.00004 0.00026 0.00126 D37 0.10992 0.00005 0.00418 0.01418 0.01835 0.12828 D38 2.08760 0.00012 0.00429 0.01514 0.01941 2.10701 D39 -1.85418 0.00010 0.00450 0.01527 0.01977 -1.83441 D40 -2.00963 0.00004 0.00535 0.01391 0.01925 -1.99038 D41 -0.03196 0.00011 0.00545 0.01487 0.02032 -0.01164 D42 2.30945 0.00009 0.00566 0.01500 0.02067 2.33012 D43 2.22755 0.00005 0.00311 0.01436 0.01746 2.24501 D44 -2.07796 0.00012 0.00322 0.01532 0.01853 -2.05944 D45 0.26345 0.00010 0.00343 0.01545 0.01888 0.28233 D46 -0.10992 -0.00005 -0.00418 -0.01418 -0.01835 -0.12828 D47 -2.08760 -0.00012 -0.00429 -0.01514 -0.01942 -2.10701 D48 1.85418 -0.00010 -0.00450 -0.01527 -0.01977 1.83441 D49 2.00963 -0.00004 -0.00535 -0.01391 -0.01925 1.99038 D50 0.03196 -0.00011 -0.00545 -0.01487 -0.02032 0.01164 D51 -2.30945 -0.00009 -0.00566 -0.01500 -0.02067 -2.33012 D52 -2.22755 -0.00005 -0.00311 -0.01436 -0.01746 -2.24501 D53 2.07796 -0.00012 -0.00322 -0.01532 -0.01853 2.05944 D54 -0.26345 -0.00010 -0.00343 -0.01545 -0.01888 -0.28233 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.048949 0.001800 NO RMS Displacement 0.011588 0.001200 NO Predicted change in Energy=-2.231569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766018 -0.702175 -0.109021 2 6 0 0.766408 0.702076 -0.106894 3 6 0 1.976573 1.399081 -0.167707 4 6 0 3.179908 0.698561 -0.233269 5 6 0 3.179519 -0.699618 -0.235387 6 6 0 1.975795 -1.399665 -0.171948 7 6 0 -0.583511 -1.368986 -0.044283 8 6 0 -0.582749 1.369438 -0.040134 9 1 0 1.977247 2.486004 -0.162840 10 1 0 4.119345 1.242093 -0.280726 11 1 0 4.118654 -1.243526 -0.284492 12 1 0 1.975864 -2.486598 -0.170374 13 1 0 -0.861008 -1.891176 -0.965155 14 1 0 -0.859956 1.894571 -0.959419 15 16 0 -1.796183 0.000216 0.186889 16 8 0 -2.759250 0.002169 -0.925281 17 8 0 -2.260594 -0.001770 1.583120 18 1 0 -0.699369 2.041288 0.815496 19 1 0 -0.700505 -2.043360 0.809307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404253 0.000000 3 C 2.425730 1.397860 0.000000 4 C 2.793629 2.416809 1.393931 0.000000 5 C 2.416809 2.793629 2.419959 1.398181 0.000000 6 C 1.397860 2.425730 2.798749 2.419959 1.393931 7 C 1.506670 2.472954 3.772460 4.298114 3.826874 8 C 2.472954 1.506670 2.562671 3.826875 4.298114 9 H 3.410932 2.156770 1.086934 2.155530 3.405718 10 H 3.880008 3.400591 2.151486 1.086380 2.157677 11 H 3.400591 3.880008 3.403752 2.157677 1.086380 12 H 2.156770 3.410932 3.885680 3.405718 2.155530 13 H 2.189498 3.179631 4.417418 4.855038 4.275305 14 H 3.179631 2.189498 2.986337 4.275305 4.855039 15 S 2.673161 2.673161 4.039337 5.042390 5.042390 16 O 3.686447 3.686447 4.995328 6.019754 6.019754 17 O 3.537554 3.537554 4.793888 5.778304 5.778304 18 H 3.244793 2.189245 2.922291 4.236935 4.864432 19 H 2.189245 3.244793 4.468971 4.864432 4.236935 6 7 8 9 10 6 C 0.000000 7 C 2.562671 0.000000 8 C 3.772460 2.738427 0.000000 9 H 3.885680 4.629523 2.795596 0.000000 10 H 3.403752 5.384282 4.709968 2.479879 0.000000 11 H 2.151486 4.709968 5.384282 4.302305 2.485622 12 H 1.086934 2.795596 4.629523 4.972608 4.302305 13 H 2.986337 1.094392 3.400691 5.278173 5.923659 14 H 4.417418 3.400691 1.094392 3.005669 5.067523 15 S 4.039337 1.843564 1.843564 4.532132 6.062540 16 O 4.995328 2.718468 2.718468 5.402329 7.019112 17 O 4.793888 2.707458 2.707458 5.215045 6.762007 18 H 4.468971 3.518894 1.094114 2.884300 5.006039 19 H 2.922291 1.094114 3.518894 5.350754 5.934082 11 12 13 14 15 11 H 0.000000 12 H 2.479879 0.000000 13 H 5.067523 3.005669 0.000000 14 H 5.923659 5.278173 3.785752 0.000000 15 S 6.062540 4.532132 2.403981 2.403981 0.000000 16 O 7.019112 5.402329 2.681356 2.681356 1.471198 17 O 6.762007 5.215045 3.467334 3.467334 1.471443 18 H 5.934082 5.350754 4.319852 1.788194 2.400858 19 H 5.006039 2.884300 1.788194 4.319852 2.400858 16 17 18 19 16 O 0.000000 17 O 2.557489 0.000000 18 H 3.381038 2.683422 0.000000 19 H 3.381038 2.683422 4.084653 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 0.725009 -0.702127 -0.050878 2 6 0 0.725009 0.702127 -0.050878 3 6 0 1.935848 1.399375 -0.009313 4 6 0 3.140493 0.699090 0.029082 5 6 0 3.140493 -0.699090 0.029082 6 6 0 1.935848 -1.399375 -0.009313 7 6 0 -0.625024 -1.369214 -0.100467 8 6 0 -0.625024 1.369214 -0.100467 9 1 0 1.935943 2.486304 -0.006073 10 1 0 4.080474 1.242811 0.061098 11 1 0 4.080474 -1.242811 0.061098 12 1 0 1.935943 -2.486304 -0.006073 13 1 0 -0.822883 -1.892876 -1.040851 14 1 0 -0.822883 1.892876 -1.040851 15 16 0 -1.853198 0.000000 0.024323 16 8 0 -2.717888 0.000000 -1.165944 17 8 0 -2.435013 0.000000 1.375853 18 1 0 -0.814303 2.042327 0.741066 19 1 0 -0.814303 -2.042327 0.741066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4966989 0.6559357 0.5865837 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.8991946240 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001033 0.000000 Ang= -0.12 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) = -858.245176649 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000400520 -0.000319212 -0.000076200 2 6 0.000400697 0.000319227 -0.000075234 3 6 0.000026532 -0.000093101 0.000130666 4 6 -0.000061906 0.000015321 -0.000011701 5 6 -0.000061912 -0.000015247 -0.000011748 6 6 0.000026586 0.000092685 0.000130947 7 6 -0.000550874 0.000840035 0.000238095 8 6 -0.000551330 -0.000840453 0.000235542 9 1 0.000017703 -0.000003784 0.000005230 10 1 -0.000047464 -0.000007850 0.000005744 11 1 -0.000047455 0.000007857 0.000005768 12 1 0.000017704 0.000003758 0.000005241 13 1 0.000043870 -0.000020334 0.000032326 14 1 0.000043883 0.000020210 0.000032388 15 16 -0.000347542 0.000000304 -0.000125592 16 8 0.000349021 -0.000001270 0.000769571 17 8 0.000460574 0.000000904 -0.000685883 18 1 -0.000059229 0.000269632 -0.000302171 19 1 -0.000059378 -0.000268680 -0.000302990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840453 RMS 0.000284375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809719 RMS 0.000151433 Search for a local minimum. Step number 5 out of a maximum of 114 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= -4.00D-05 DEPred=-2.23D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 8.4853D-01 2.8511D-01 Trust test= 1.79D+00 RLast= 9.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00055 0.01204 0.01419 0.01629 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02139 Eigenvalues --- 0.03355 0.05059 0.06425 0.06438 0.06714 Eigenvalues --- 0.07718 0.07809 0.08106 0.08578 0.10214 Eigenvalues --- 0.10642 0.12984 0.16000 0.16000 0.16037 Eigenvalues --- 0.16095 0.22000 0.22764 0.24107 0.24664 Eigenvalues --- 0.25668 0.27351 0.28848 0.32189 0.32602 Eigenvalues --- 0.32605 0.32617 0.32695 0.34873 0.34877 Eigenvalues --- 0.34996 0.35010 0.39158 0.41726 0.44206 Eigenvalues --- 0.44963 0.46112 0.46624 0.59082 0.95244 Eigenvalues --- 0.97534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.01217241D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39587 1.88522 -1.28109 Iteration 1 RMS(Cart)= 0.03554432 RMS(Int)= 0.00067479 Iteration 2 RMS(Cart)= 0.00082754 RMS(Int)= 0.00015611 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65365 0.00008 -0.00306 0.00087 -0.00216 2.65149 R2 2.64157 -0.00010 0.00235 0.00105 0.00337 2.64494 R3 2.84719 0.00023 -0.00424 -0.00287 -0.00707 2.84013 R4 2.64157 -0.00010 0.00235 0.00105 0.00337 2.64494 R5 2.84719 0.00023 -0.00424 -0.00287 -0.00707 2.84013 R6 2.63415 -0.00010 0.00091 -0.00221 -0.00126 2.63288 R7 2.05401 0.00000 -0.00014 0.00049 0.00035 2.05436 R8 2.64218 -0.00001 -0.00002 0.00230 0.00235 2.64452 R9 2.05296 -0.00005 0.00084 -0.00028 0.00056 2.05352 R10 2.63415 -0.00010 0.00091 -0.00221 -0.00126 2.63288 R11 2.05296 -0.00005 0.00084 -0.00028 0.00056 2.05352 R12 2.05401 0.00000 -0.00014 0.00049 0.00035 2.05436 R13 2.06810 -0.00003 0.00091 0.00058 0.00150 2.06960 R14 3.48383 -0.00045 0.01166 0.00532 0.01690 3.50073 R15 2.06758 -0.00006 0.00101 0.00023 0.00124 2.06882 R16 2.06810 -0.00003 0.00091 0.00058 0.00150 2.06960 R17 3.48383 -0.00045 0.01166 0.00532 0.01690 3.50073 R18 2.06758 -0.00006 0.00101 0.00023 0.00124 2.06882 R19 2.78016 -0.00081 0.00318 -0.00233 0.00085 2.78102 R20 2.78062 -0.00080 0.00333 -0.00234 0.00099 2.78161 A1 2.09301 0.00001 -0.00085 0.00045 -0.00035 2.09265 A2 2.02947 -0.00020 0.00456 0.00047 0.00467 2.03414 A3 2.16071 0.00018 -0.00371 -0.00092 -0.00432 2.15639 A4 2.09301 0.00001 -0.00085 0.00045 -0.00035 2.09265 A5 2.02947 -0.00020 0.00456 0.00047 0.00467 2.03414 A6 2.16071 0.00018 -0.00371 -0.00092 -0.00432 2.15639 A7 2.09303 -0.00004 0.00206 -0.00131 0.00068 2.09371 A8 2.09319 0.00004 -0.00237 -0.00075 -0.00308 2.09012 A9 2.09696 0.00000 0.00031 0.00206 0.00240 2.09936 A10 2.09715 0.00003 -0.00121 0.00086 -0.00033 2.09682 A11 2.09108 -0.00003 0.00211 -0.00102 0.00108 2.09215 A12 2.09496 0.00000 -0.00090 0.00016 -0.00075 2.09421 A13 2.09715 0.00003 -0.00121 0.00086 -0.00033 2.09682 A14 2.09496 0.00000 -0.00090 0.00016 -0.00075 2.09421 A15 2.09108 -0.00003 0.00211 -0.00102 0.00108 2.09215 A16 2.09303 -0.00004 0.00206 -0.00131 0.00068 2.09371 A17 2.09319 0.00004 -0.00237 -0.00075 -0.00308 2.09012 A18 2.09696 0.00000 0.00031 0.00206 0.00240 2.09936 A19 1.98464 -0.00002 -0.00009 0.00086 0.00081 1.98546 A20 1.83991 0.00020 -0.00475 -0.00355 -0.00897 1.83093 A21 1.98459 -0.00007 0.00060 0.00059 0.00134 1.98593 A22 1.86826 -0.00002 -0.00319 0.00306 0.00012 1.86838 A23 1.91267 -0.00011 0.01025 -0.00378 0.00637 1.91904 A24 1.86461 0.00003 -0.00408 0.00331 -0.00066 1.86395 A25 1.98464 -0.00002 -0.00009 0.00086 0.00081 1.98546 A26 1.83991 0.00020 -0.00475 -0.00355 -0.00897 1.83093 A27 1.98459 -0.00007 0.00060 0.00059 0.00134 1.98593 A28 1.86826 -0.00002 -0.00319 0.00306 0.00012 1.86838 A29 1.91267 -0.00011 0.01025 -0.00378 0.00637 1.91904 A30 1.86461 0.00003 -0.00408 0.00331 -0.00066 1.86395 A31 1.67418 -0.00002 -0.00032 -0.00306 -0.00416 1.67002 A32 1.91430 0.00005 -0.00005 0.00355 0.00376 1.91807 A33 1.90243 -0.00003 -0.00024 -0.00185 -0.00198 1.90045 A34 1.91430 0.00005 -0.00005 0.00355 0.00376 1.91807 A35 1.90243 -0.00003 -0.00024 -0.00185 -0.00198 1.90045 A36 2.10681 -0.00001 0.00067 -0.00085 -0.00031 2.10651 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13919 0.00002 -0.00094 0.00116 0.00018 3.13937 D3 -3.13919 -0.00002 0.00094 -0.00116 -0.00018 -3.13937 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00245 -0.00001 0.00075 -0.00253 -0.00177 -0.00421 D6 3.13816 -0.00001 -0.00077 -0.00126 -0.00201 3.13615 D7 3.13656 0.00001 -0.00025 -0.00128 -0.00156 3.13499 D8 -0.00602 0.00001 -0.00178 0.00000 -0.00181 -0.00783 D9 1.94548 0.00005 -0.01185 -0.03527 -0.04728 1.89820 D10 -0.09568 -0.00005 -0.00488 -0.03720 -0.04220 -0.13789 D11 -2.13238 -0.00018 0.00278 -0.03929 -0.03648 -2.16886 D12 -1.19361 0.00003 -0.01088 -0.03648 -0.04747 -1.24108 D13 3.04841 -0.00007 -0.00391 -0.03841 -0.04240 3.00602 D14 1.01172 -0.00019 0.00376 -0.04050 -0.03667 0.97504 D15 0.00245 0.00001 -0.00075 0.00253 0.00177 0.00421 D16 -3.13816 0.00001 0.00077 0.00126 0.00201 -3.13615 D17 -3.13656 -0.00001 0.00025 0.00128 0.00156 -3.13499 D18 0.00602 -0.00001 0.00178 0.00000 0.00181 0.00783 D19 -1.94548 -0.00005 0.01186 0.03527 0.04728 -1.89820 D20 0.09568 0.00005 0.00488 0.03720 0.04221 0.13789 D21 2.13238 0.00018 -0.00278 0.03929 0.03648 2.16886 D22 1.19361 -0.00003 0.01088 0.03648 0.04747 1.24108 D23 -3.04841 0.00007 0.00391 0.03841 0.04240 -3.00602 D24 -1.01172 0.00019 -0.00376 0.04050 0.03667 -0.97504 D25 -0.00245 -0.00001 0.00076 -0.00254 -0.00177 -0.00422 D26 3.14132 0.00000 0.00046 -0.00115 -0.00068 3.14064 D27 3.13815 -0.00001 -0.00077 -0.00126 -0.00202 3.13613 D28 -0.00126 0.00000 -0.00107 0.00013 -0.00093 -0.00219 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13941 0.00001 -0.00030 0.00140 0.00109 -3.13832 D31 3.13941 -0.00001 0.00030 -0.00140 -0.00109 3.13832 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00245 0.00001 -0.00076 0.00254 0.00177 0.00422 D34 -3.13815 0.00001 0.00077 0.00126 0.00202 -3.13613 D35 -3.14132 0.00000 -0.00046 0.00115 0.00068 -3.14064 D36 0.00126 0.00000 0.00107 -0.00013 0.00093 0.00219 D37 0.12828 0.00007 0.00635 0.04974 0.05596 0.18424 D38 2.10701 0.00013 0.00615 0.05325 0.05928 2.16629 D39 -1.83441 0.00013 0.00681 0.05350 0.06033 -1.77408 D40 -1.99038 0.00000 0.01066 0.04905 0.05966 -1.93072 D41 -0.01164 0.00005 0.01046 0.05256 0.06297 0.05133 D42 2.33012 0.00005 0.01111 0.05281 0.06402 2.39415 D43 2.24501 0.00012 0.00242 0.05025 0.05255 2.29756 D44 -2.05944 0.00017 0.00221 0.05375 0.05586 -2.00358 D45 0.28233 0.00017 0.00287 0.05400 0.05691 0.33925 D46 -0.12828 -0.00007 -0.00635 -0.04974 -0.05596 -0.18424 D47 -2.10701 -0.00013 -0.00615 -0.05325 -0.05928 -2.16629 D48 1.83441 -0.00013 -0.00681 -0.05350 -0.06033 1.77408 D49 1.99038 0.00000 -0.01066 -0.04905 -0.05966 1.93072 D50 0.01164 -0.00005 -0.01046 -0.05256 -0.06297 -0.05133 D51 -2.33012 -0.00005 -0.01112 -0.05281 -0.06402 -2.39415 D52 -2.24501 -0.00012 -0.00242 -0.05025 -0.05255 -2.29756 D53 2.05944 -0.00017 -0.00221 -0.05375 -0.05586 2.00357 D54 -0.28233 -0.00017 -0.00287 -0.05400 -0.05691 -0.33925 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.154500 0.001800 NO RMS Displacement 0.035674 0.001200 NO Predicted change in Energy=-3.522280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761287 -0.701584 -0.120697 2 6 0 0.761677 0.701523 -0.118571 3 6 0 1.974359 1.398963 -0.163044 4 6 0 3.178024 0.699153 -0.214399 5 6 0 3.177635 -0.700267 -0.216519 6 6 0 1.973581 -1.399560 -0.167284 7 6 0 -0.582530 -1.372997 -0.074251 8 6 0 -0.581767 1.373540 -0.070090 9 1 0 1.972104 2.486058 -0.156157 10 1 0 4.118669 1.242110 -0.249784 11 1 0 4.117978 -1.243637 -0.253550 12 1 0 1.970722 -2.486669 -0.163692 13 1 0 -0.866654 -1.857053 -1.014671 14 1 0 -0.865620 1.860601 -1.009039 15 16 0 -1.791457 0.000170 0.216761 16 8 0 -2.812020 0.002060 -0.843523 17 8 0 -2.182339 -0.001871 1.635878 18 1 0 -0.695145 2.074227 0.763400 19 1 0 -0.696299 -2.076143 0.757112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403109 0.000000 3 C 2.426033 1.399642 0.000000 4 C 2.794899 2.418247 1.393263 0.000000 5 C 2.418247 2.794899 2.420227 1.399422 0.000000 6 C 1.399642 2.426033 2.798527 2.420227 1.393262 7 C 1.502930 2.472346 3.772179 4.295953 3.822519 8 C 2.472346 1.502930 2.557942 3.822519 4.295953 9 H 3.410043 2.156643 1.087119 2.156540 3.407289 10 H 3.881575 3.402770 2.151788 1.086677 2.158583 11 H 3.402770 3.881574 3.403914 2.158583 1.086677 12 H 2.156643 3.410043 3.885634 3.407289 2.156540 13 H 2.187348 3.162400 4.404346 4.851190 4.281527 14 H 3.162400 2.187348 2.999050 4.281527 4.851190 15 S 2.668865 2.668865 4.035127 5.036886 5.036886 16 O 3.712966 3.712966 5.032277 6.063197 6.063197 17 O 3.498584 3.498583 4.740949 5.713882 5.713882 18 H 3.256984 2.187354 2.905259 4.224732 4.863793 19 H 2.187354 3.256984 4.478333 4.863793 4.224732 6 7 8 9 10 6 C 0.000000 7 C 2.557942 0.000000 8 C 3.772179 2.746540 0.000000 9 H 3.885634 4.628733 2.786998 0.000000 10 H 3.403914 5.382459 4.705705 2.482723 0.000000 11 H 2.151788 4.705705 5.382459 4.304054 2.485749 12 H 1.087119 2.786998 4.628733 4.972733 4.304054 13 H 2.999050 1.095183 3.377888 5.259107 5.919739 14 H 4.404346 3.377887 1.095183 3.028413 5.079581 15 S 4.035127 1.852507 1.852507 4.525826 6.057200 16 O 5.032278 2.730053 2.730052 5.434202 7.065741 17 O 4.740949 2.713654 2.713653 5.163388 6.693722 18 H 4.478333 3.549323 1.094771 2.851212 4.989165 19 H 2.905260 1.094771 3.549323 5.363591 5.933680 11 12 13 14 15 11 H 0.000000 12 H 2.482723 0.000000 13 H 5.079581 3.028412 0.000000 14 H 5.919739 5.259107 3.717658 0.000000 15 S 6.057200 4.525826 2.412668 2.412667 0.000000 16 O 7.065741 5.434203 2.696302 2.696301 1.471650 17 O 6.693722 5.163389 3.492583 3.492583 1.471966 18 H 5.933680 5.363592 4.318091 1.793387 2.408823 19 H 4.989165 2.851212 1.793387 4.318091 2.408823 16 17 18 19 16 O 0.000000 17 O 2.558113 0.000000 18 H 3.370049 2.698730 0.000000 19 H 3.370050 2.698731 4.150375 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 0.720743 -0.701555 -0.074734 2 6 0 0.720743 0.701554 -0.074734 3 6 0 1.932527 1.399263 -0.013258 4 6 0 3.136136 0.699711 0.042712 5 6 0 3.136136 -0.699711 0.042712 6 6 0 1.932527 -1.399263 -0.013258 7 6 0 -0.621844 -1.373270 -0.145840 8 6 0 -0.621844 1.373270 -0.145840 9 1 0 1.929518 2.486367 -0.008264 10 1 0 4.076162 1.242875 0.089509 11 1 0 4.076163 -1.242874 0.089509 12 1 0 1.929518 -2.486366 -0.008264 13 1 0 -0.821935 -1.858829 -1.106892 14 1 0 -0.821936 1.858829 -1.106893 15 16 0 -1.851907 0.000000 0.035420 16 8 0 -2.775082 0.000000 -1.110662 17 8 0 -2.366303 0.000000 1.414580 18 1 0 -0.808319 2.075187 0.673343 19 1 0 -0.808319 -2.075188 0.673344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4908154 0.6572604 0.5875907 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.7137770169 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003163 0.000000 Ang= 0.36 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245210811 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.003332112 -0.001391910 -0.000232353 2 6 0.003332960 0.001390879 -0.000228166 3 6 -0.000917146 -0.000580805 0.000191939 4 6 0.000207841 -0.000573671 -0.000026715 5 6 0.000208178 0.000573687 -0.000024977 6 6 -0.000916837 0.000580630 0.000193690 7 6 -0.003688178 0.002971283 0.000794696 8 6 -0.003689784 -0.002971702 0.000785643 9 1 0.000259465 -0.000138339 -0.000012365 10 1 -0.000248295 -0.000064677 0.000022396 11 1 -0.000248235 0.000064725 0.000022594 12 1 0.000259554 0.000138238 -0.000011946 13 1 -0.000061923 0.000042663 0.000656468 14 1 -0.000061928 -0.000044630 0.000656341 15 16 0.000998993 0.000001009 -0.000729131 16 8 0.000906210 -0.000002140 0.001198135 17 8 0.000764794 0.000001692 -0.001307529 18 1 -0.000218861 0.000112740 -0.000974178 19 1 -0.000218920 -0.000109671 -0.000974541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689784 RMS 0.001219513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775376 RMS 0.000645185 Search for a local minimum. Step number 6 out of a maximum of 114 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= -3.42D-05 DEPred=-3.52D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7324D-01 Trust test= 9.70D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.01210 0.01420 0.01630 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02139 Eigenvalues --- 0.03384 0.05137 0.05486 0.06473 0.06703 Eigenvalues --- 0.07647 0.07875 0.08016 0.08531 0.10222 Eigenvalues --- 0.10621 0.12924 0.16000 0.16000 0.16037 Eigenvalues --- 0.16109 0.22000 0.22785 0.24058 0.24658 Eigenvalues --- 0.24924 0.25904 0.27306 0.32162 0.32602 Eigenvalues --- 0.32606 0.32617 0.32720 0.34857 0.34877 Eigenvalues --- 0.34996 0.35011 0.39204 0.41724 0.41762 Eigenvalues --- 0.44486 0.46111 0.46465 0.49854 0.90242 Eigenvalues --- 0.97535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.13782620D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10414 -0.47892 0.00000 0.37477 Iteration 1 RMS(Cart)= 0.06738209 RMS(Int)= 0.00235391 Iteration 2 RMS(Cart)= 0.00289611 RMS(Int)= 0.00039483 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00039483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65149 0.00025 0.00101 -0.00300 -0.00199 2.64950 R2 2.64494 -0.00097 -0.00087 0.00274 0.00178 2.64672 R3 2.84013 0.00217 0.00155 -0.00471 -0.00308 2.83705 R4 2.64494 -0.00097 -0.00087 0.00275 0.00178 2.64672 R5 2.84013 0.00217 0.00155 -0.00471 -0.00308 2.83705 R6 2.63288 -0.00004 -0.00012 -0.00018 -0.00021 2.63268 R7 2.05436 -0.00014 0.00002 0.00002 0.00005 2.05440 R8 2.64452 -0.00064 -0.00015 0.00084 0.00087 2.64539 R9 2.05352 -0.00025 -0.00025 0.00067 0.00041 2.05394 R10 2.63288 -0.00004 -0.00012 -0.00018 -0.00021 2.63268 R11 2.05352 -0.00025 -0.00025 0.00066 0.00041 2.05394 R12 2.05436 -0.00014 0.00002 0.00002 0.00005 2.05440 R13 2.06960 -0.00057 -0.00029 0.00250 0.00221 2.07181 R14 3.50073 -0.00278 -0.00446 0.00688 0.00229 3.50302 R15 2.06882 -0.00065 -0.00029 0.00174 0.00145 2.07026 R16 2.06960 -0.00057 -0.00029 0.00250 0.00221 2.07181 R17 3.50073 -0.00278 -0.00446 0.00688 0.00229 3.50302 R18 2.06882 -0.00065 -0.00029 0.00174 0.00145 2.07026 R19 2.78102 -0.00149 -0.00098 -0.00333 -0.00431 2.77671 R20 2.78161 -0.00146 -0.00103 -0.00314 -0.00417 2.77744 A1 2.09265 0.00006 0.00027 -0.00026 0.00015 2.09281 A2 2.03414 -0.00127 -0.00161 -0.00218 -0.00482 2.02932 A3 2.15639 0.00121 0.00135 0.00244 0.00466 2.16106 A4 2.09265 0.00006 0.00027 -0.00026 0.00015 2.09281 A5 2.03414 -0.00127 -0.00161 -0.00218 -0.00482 2.02932 A6 2.15639 0.00121 0.00135 0.00244 0.00466 2.16106 A7 2.09371 -0.00011 -0.00062 0.00071 -0.00013 2.09358 A8 2.09012 0.00032 0.00086 -0.00257 -0.00160 2.08851 A9 2.09936 -0.00021 -0.00024 0.00186 0.00173 2.10109 A10 2.09682 0.00005 0.00036 -0.00046 -0.00004 2.09678 A11 2.09215 -0.00010 -0.00065 0.00181 0.00113 2.09328 A12 2.09421 0.00004 0.00029 -0.00136 -0.00110 2.09311 A13 2.09682 0.00005 0.00036 -0.00046 -0.00004 2.09678 A14 2.09421 0.00004 0.00029 -0.00136 -0.00110 2.09311 A15 2.09215 -0.00010 -0.00065 0.00181 0.00113 2.09328 A16 2.09371 -0.00011 -0.00062 0.00071 -0.00013 2.09358 A17 2.09012 0.00032 0.00086 -0.00257 -0.00160 2.08851 A18 2.09936 -0.00021 -0.00024 0.00186 0.00173 2.10109 A19 1.98546 -0.00011 -0.00011 0.00016 0.00046 1.98592 A20 1.83093 0.00130 0.00177 -0.00677 -0.00660 1.82433 A21 1.98593 -0.00025 -0.00030 0.00039 0.00060 1.98654 A22 1.86838 -0.00047 0.00106 0.00456 0.00607 1.87445 A23 1.91904 -0.00015 -0.00333 -0.00227 -0.00584 1.91320 A24 1.86395 -0.00029 0.00134 0.00444 0.00631 1.87026 A25 1.98546 -0.00011 -0.00011 0.00016 0.00046 1.98592 A26 1.83093 0.00130 0.00177 -0.00677 -0.00660 1.82433 A27 1.98593 -0.00025 -0.00030 0.00039 0.00060 1.98654 A28 1.86838 -0.00047 0.00106 0.00456 0.00607 1.87445 A29 1.91904 -0.00015 -0.00333 -0.00227 -0.00584 1.91320 A30 1.86395 -0.00029 0.00134 0.00444 0.00631 1.87026 A31 1.67002 -0.00007 0.00032 -0.01212 -0.01382 1.65621 A32 1.91807 0.00003 -0.00023 0.00730 0.00766 1.92572 A33 1.90045 -0.00005 0.00024 -0.00366 -0.00305 1.89740 A34 1.91807 0.00003 -0.00023 0.00730 0.00766 1.92572 A35 1.90045 -0.00005 0.00024 -0.00366 -0.00305 1.89740 A36 2.10651 0.00008 -0.00022 0.00164 0.00110 2.10760 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13937 0.00003 0.00026 0.00147 0.00175 3.14112 D3 -3.13937 -0.00003 -0.00026 -0.00147 -0.00175 -3.14112 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00421 -0.00001 -0.00007 -0.00210 -0.00218 -0.00639 D6 3.13615 -0.00001 0.00036 -0.00358 -0.00323 3.13292 D7 3.13499 0.00002 0.00021 -0.00053 -0.00031 3.13469 D8 -0.00783 0.00002 0.00064 -0.00200 -0.00135 -0.00918 D9 1.89820 0.00019 0.00699 -0.08254 -0.07574 1.82246 D10 -0.13789 -0.00001 0.00463 -0.08390 -0.07918 -0.21707 D11 -2.16886 -0.00034 0.00203 -0.08524 -0.08299 -2.25185 D12 -1.24108 0.00015 0.00673 -0.08407 -0.07756 -1.31864 D13 3.00602 -0.00004 0.00436 -0.08543 -0.08100 2.92502 D14 0.97504 -0.00038 0.00176 -0.08677 -0.08481 0.89024 D15 0.00421 0.00001 0.00007 0.00210 0.00218 0.00639 D16 -3.13615 0.00001 -0.00036 0.00358 0.00322 -3.13292 D17 -3.13499 -0.00002 -0.00021 0.00053 0.00031 -3.13469 D18 0.00783 -0.00002 -0.00064 0.00201 0.00135 0.00918 D19 -1.89820 -0.00019 -0.00699 0.08254 0.07574 -1.82246 D20 0.13789 0.00001 -0.00463 0.08390 0.07918 0.21707 D21 2.16886 0.00034 -0.00203 0.08524 0.08299 2.25185 D22 1.24108 -0.00015 -0.00673 0.08407 0.07756 1.31864 D23 -3.00602 0.00004 -0.00436 0.08543 0.08100 -2.92502 D24 -0.97504 0.00038 -0.00176 0.08677 0.08481 -0.89024 D25 -0.00422 -0.00001 -0.00007 -0.00211 -0.00218 -0.00641 D26 3.14064 0.00001 -0.00007 0.00011 0.00003 3.14067 D27 3.13613 -0.00001 0.00036 -0.00360 -0.00324 3.13289 D28 -0.00219 0.00000 0.00036 -0.00138 -0.00102 -0.00321 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13832 0.00001 -0.00001 0.00222 0.00221 -3.13611 D31 3.13832 -0.00001 0.00001 -0.00222 -0.00221 3.13611 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00422 0.00001 0.00007 0.00211 0.00218 0.00641 D34 -3.13613 0.00001 -0.00036 0.00360 0.00324 -3.13289 D35 -3.14064 -0.00001 0.00007 -0.00011 -0.00003 -3.14067 D36 0.00219 0.00000 -0.00036 0.00138 0.00102 0.00321 D37 0.18424 0.00012 -0.00615 0.11163 0.10536 0.28960 D38 2.16629 0.00014 -0.00633 0.11627 0.10967 2.27596 D39 -1.77408 0.00022 -0.00661 0.12148 0.11497 -1.65911 D40 -1.93072 -0.00020 -0.00752 0.11269 0.10526 -1.82546 D41 0.05133 -0.00019 -0.00771 0.11733 0.10958 0.16091 D42 2.39415 -0.00010 -0.00799 0.12254 0.11488 2.50902 D43 2.29756 0.00036 -0.00486 0.11079 0.10575 2.40331 D44 -2.00358 0.00037 -0.00505 0.11543 0.11007 -1.89351 D45 0.33925 0.00045 -0.00533 0.12064 0.11536 0.45461 D46 -0.18424 -0.00012 0.00615 -0.11163 -0.10536 -0.28960 D47 -2.16629 -0.00014 0.00633 -0.11627 -0.10967 -2.27596 D48 1.77408 -0.00022 0.00661 -0.12148 -0.11497 1.65911 D49 1.93072 0.00020 0.00752 -0.11269 -0.10526 1.82546 D50 -0.05133 0.00019 0.00771 -0.11733 -0.10958 -0.16091 D51 -2.39415 0.00010 0.00799 -0.12254 -0.11488 -2.50902 D52 -2.29756 -0.00036 0.00487 -0.11079 -0.10575 -2.40331 D53 2.00357 -0.00037 0.00505 -0.11543 -0.11006 1.89351 D54 -0.33925 -0.00045 0.00533 -0.12064 -0.11536 -0.45461 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.308261 0.001800 NO RMS Displacement 0.067599 0.001200 NO Predicted change in Energy=-1.331349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756829 -0.701021 -0.143573 2 6 0 0.757218 0.701032 -0.141449 3 6 0 1.971377 1.399081 -0.154941 4 6 0 3.175818 0.699328 -0.178154 5 6 0 3.175429 -0.700550 -0.180275 6 6 0 1.970599 -1.399701 -0.159181 7 6 0 -0.589494 -1.365181 -0.129086 8 6 0 -0.588735 1.365894 -0.124948 9 1 0 1.967125 2.486171 -0.145047 10 1 0 4.117870 1.241319 -0.189485 11 1 0 4.117179 -1.243028 -0.193249 12 1 0 1.965742 -2.486813 -0.152582 13 1 0 -0.886687 -1.783358 -1.098002 14 1 0 -0.885694 1.787170 -1.092592 15 16 0 -1.777153 0.000080 0.273149 16 8 0 -2.895095 0.001836 -0.680398 17 8 0 -2.024934 -0.002046 1.721868 18 1 0 -0.697002 2.126411 0.656136 19 1 0 -0.698185 -2.128001 0.649691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402055 0.000000 3 C 2.426044 1.400584 0.000000 4 C 2.795297 2.418879 1.393152 0.000000 5 C 2.418879 2.795297 2.420503 1.399880 0.000000 6 C 1.400584 2.426044 2.798786 2.420503 1.393152 7 C 1.501301 2.466379 3.768273 4.294437 3.823480 8 C 2.466379 1.501301 2.560503 3.823480 4.294436 9 H 3.409254 2.156527 1.087143 2.157508 3.408289 10 H 3.882189 3.404144 2.152559 1.086896 2.158503 11 H 3.404144 3.882189 3.403921 2.158503 1.086896 12 H 2.156526 3.409254 3.885899 3.408289 2.157508 13 H 2.187128 3.128836 4.380162 4.849103 4.302962 14 H 3.128836 2.187128 3.031940 4.302962 4.849103 15 S 2.662003 2.662003 4.023921 5.022404 5.022404 16 O 3.757491 3.757491 5.090280 6.131454 6.131454 17 O 3.421497 3.421497 4.632070 5.581204 5.581204 18 H 3.278343 2.186917 2.882205 4.210860 4.866931 19 H 2.186917 3.278343 4.496033 4.866931 4.210861 6 7 8 9 10 6 C 0.000000 7 C 2.560503 0.000000 8 C 3.768273 2.731079 0.000000 9 H 3.885899 4.622712 2.790671 0.000000 10 H 3.403921 5.381149 4.708695 2.485424 0.000000 11 H 2.152559 4.708695 5.381149 4.304879 2.484350 12 H 1.087143 2.790671 4.622712 4.972990 4.304879 13 H 3.031940 1.096355 3.309592 5.223145 5.917741 14 H 4.380161 3.309592 1.096355 3.086263 5.113629 15 S 4.023921 1.853716 1.853716 4.513884 6.042019 16 O 5.090280 2.736508 2.736508 5.486320 7.138556 17 O 4.632070 2.710103 2.710103 5.060941 6.552348 18 H 4.496033 3.580412 1.095537 2.805155 4.968043 19 H 2.882205 1.095537 3.580412 5.387585 5.937249 11 12 13 14 15 11 H 0.000000 12 H 2.485424 0.000000 13 H 5.113629 3.086263 0.000000 14 H 5.917741 5.223144 3.570532 0.000000 15 S 6.042019 4.513884 2.419429 2.419429 0.000000 16 O 7.138556 5.486320 2.719377 2.719377 1.469371 17 O 6.552348 5.060941 3.524251 3.524251 1.469758 18 H 5.937249 5.387585 4.289438 1.791296 2.415510 19 H 4.968044 2.805155 1.791296 4.289438 2.415510 16 17 18 19 16 O 0.000000 17 O 2.555011 0.000000 18 H 3.336429 2.725714 0.000000 19 H 3.336429 2.725714 4.254418 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 0.714791 -0.701028 -0.120202 2 6 0 0.714790 0.701027 -0.120201 3 6 0 1.924804 1.399393 -0.021267 4 6 0 3.126241 0.699940 0.069225 5 6 0 3.126241 -0.699940 0.069225 6 6 0 1.924805 -1.399393 -0.021267 7 6 0 -0.626907 -1.365539 -0.230545 8 6 0 -0.626907 1.365539 -0.230545 9 1 0 1.919499 2.486495 -0.013482 10 1 0 4.065157 1.242175 0.145128 11 1 0 4.065157 -1.242175 0.145128 12 1 0 1.919499 -2.486495 -0.013482 13 1 0 -0.832217 -1.785266 -1.222347 14 1 0 -0.832217 1.785266 -1.222347 15 16 0 -1.847136 0.000000 0.056872 16 8 0 -2.871099 0.000000 -0.996954 17 8 0 -2.229187 0.000000 1.476106 18 1 0 -0.807780 2.127209 0.535839 19 1 0 -0.807781 -2.127209 0.535840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4939654 0.6607726 0.5910635 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 708.5147029776 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= 4.13D-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\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 -0.005985 0.000000 Ang= -0.69 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) = -858.245506247 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.004759484 -0.002135305 -0.000348220 2 6 0.004760838 0.002133836 -0.000341817 3 6 -0.001836239 -0.000674794 0.000247481 4 6 0.000286361 -0.000830613 -0.000034301 5 6 0.000286858 0.000830641 -0.000031799 6 6 -0.001835879 0.000674894 0.000249503 7 6 -0.004426123 0.001284374 0.001214174 8 6 -0.004426864 -0.001285615 0.001210240 9 1 0.000422807 -0.000157577 -0.000011953 10 1 -0.000443529 -0.000037975 0.000011562 11 1 -0.000443468 0.000038151 0.000011684 12 1 0.000422921 0.000157396 -0.000011473 13 1 -0.000211123 0.000779045 0.000943271 14 1 -0.000211548 -0.000781794 0.000940913 15 16 0.004060782 0.000002552 -0.002451327 16 8 -0.000590090 0.000000351 -0.000119122 17 8 0.000157734 -0.000001020 0.000651951 18 1 -0.000366629 -0.000592611 -0.001066261 19 1 -0.000366294 0.000596063 -0.001064504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760838 RMS 0.001566447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356543 RMS 0.000793576 Search for a local minimum. Step number 7 out of a maximum of 114 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 6 7 DE= -2.95D-04 DEPred=-1.33D-04 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 1.4270D+00 1.6341D+00 Trust test= 2.22D+00 RLast= 5.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.01218 0.01423 0.01629 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02139 Eigenvalues --- 0.03381 0.04808 0.05414 0.06476 0.06775 Eigenvalues --- 0.07573 0.07929 0.07980 0.08374 0.10335 Eigenvalues --- 0.10712 0.12780 0.16000 0.16000 0.16025 Eigenvalues --- 0.16211 0.20447 0.22000 0.22818 0.23884 Eigenvalues --- 0.24641 0.26152 0.27167 0.32048 0.32602 Eigenvalues --- 0.32608 0.32617 0.32804 0.34816 0.34877 Eigenvalues --- 0.34996 0.35007 0.37749 0.39634 0.41722 Eigenvalues --- 0.44715 0.46111 0.46286 0.50344 0.97527 Eigenvalues --- 1.03042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.50428464D-04. DidBck=F Rises=F En-DIIS coefs: 0.84955 0.00000 0.00000 0.00000 0.15045 Iteration 1 RMS(Cart)= 0.13922969 RMS(Int)= 0.14443170 Iteration 2 RMS(Cart)= 0.14261028 RMS(Int)= 0.04833459 Iteration 3 RMS(Cart)= 0.05728743 RMS(Int)= 0.01067864 Iteration 4 RMS(Cart)= 0.00224172 RMS(Int)= 0.01047135 Iteration 5 RMS(Cart)= 0.00000680 RMS(Int)= 0.01047134 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01047134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 0.00119 0.00112 -0.00168 0.00011 2.64961 R2 2.64672 -0.00185 -0.00127 0.00073 -0.00296 2.64377 R3 2.83705 0.00288 0.00245 -0.00337 0.00119 2.83823 R4 2.64672 -0.00185 -0.00127 0.00073 -0.00296 2.64377 R5 2.83705 0.00288 0.00245 -0.00337 0.00119 2.83823 R6 2.63268 -0.00006 0.00023 -0.00010 0.00255 2.63522 R7 2.05440 -0.00016 -0.00007 -0.00031 -0.00038 2.05403 R8 2.64539 -0.00072 -0.00064 0.00224 0.00638 2.65177 R9 2.05394 -0.00040 -0.00027 0.00034 0.00007 2.05401 R10 2.63268 -0.00006 0.00023 -0.00010 0.00255 2.63522 R11 2.05394 -0.00040 -0.00027 0.00034 0.00007 2.05401 R12 2.05440 -0.00016 -0.00007 -0.00031 -0.00038 2.05403 R13 2.07181 -0.00107 -0.00074 0.00541 0.00467 2.07648 R14 3.50302 -0.00336 -0.00538 -0.00692 -0.01609 3.48693 R15 2.07026 -0.00114 -0.00057 0.00159 0.00102 2.07128 R16 2.07181 -0.00107 -0.00074 0.00541 0.00467 2.07648 R17 3.50302 -0.00336 -0.00538 -0.00692 -0.01609 3.48692 R18 2.07026 -0.00114 -0.00057 0.00159 0.00102 2.07128 R19 2.77671 0.00053 0.00009 -0.01615 -0.01606 2.76065 R20 2.77744 0.00062 0.00002 -0.01531 -0.01529 2.76215 A1 2.09281 0.00016 0.00015 0.00267 0.00650 2.09930 A2 2.02932 -0.00144 -0.00082 -0.03420 -0.06175 1.96757 A3 2.16106 0.00129 0.00067 0.03154 0.05513 2.21619 A4 2.09281 0.00016 0.00015 0.00267 0.00650 2.09930 A5 2.02932 -0.00144 -0.00082 -0.03420 -0.06175 1.96757 A6 2.16106 0.00129 0.00067 0.03154 0.05513 2.21619 A7 2.09358 -0.00034 -0.00036 -0.00476 -0.01062 2.08296 A8 2.08851 0.00061 0.00118 -0.00114 0.00279 2.09130 A9 2.10109 -0.00026 -0.00082 0.00589 0.00782 2.10891 A10 2.09678 0.00018 0.00021 0.00201 0.00394 2.10072 A11 2.09328 -0.00029 -0.00064 0.00199 0.00047 2.09375 A12 2.09311 0.00010 0.00043 -0.00406 -0.00453 2.08857 A13 2.09678 0.00018 0.00021 0.00201 0.00394 2.10072 A14 2.09311 0.00010 0.00043 -0.00406 -0.00453 2.08857 A15 2.09328 -0.00029 -0.00064 0.00199 0.00047 2.09375 A16 2.09358 -0.00034 -0.00036 -0.00476 -0.01062 2.08296 A17 2.08851 0.00061 0.00118 -0.00114 0.00279 2.09130 A18 2.10109 -0.00026 -0.00082 0.00589 0.00782 2.10891 A19 1.98592 0.00003 -0.00027 0.00381 0.01054 1.99646 A20 1.82433 0.00119 0.00343 -0.04114 -0.07759 1.74674 A21 1.98654 -0.00010 -0.00047 0.01326 0.02738 2.01392 A22 1.87445 -0.00088 -0.00051 0.01500 0.02198 1.89644 A23 1.91320 0.00011 -0.00168 -0.01975 -0.02749 1.88571 A24 1.87026 -0.00039 -0.00028 0.03085 0.04711 1.91737 A25 1.98592 0.00003 -0.00027 0.00381 0.01054 1.99646 A26 1.82433 0.00119 0.00343 -0.04114 -0.07759 1.74674 A27 1.98654 -0.00010 -0.00047 0.01326 0.02738 2.01392 A28 1.87445 -0.00088 -0.00051 0.01500 0.02198 1.89644 A29 1.91320 0.00011 -0.00168 -0.01975 -0.02749 1.88571 A30 1.87026 -0.00039 -0.00028 0.03085 0.04711 1.91737 A31 1.65621 0.00056 0.00301 -0.07112 -0.12080 1.53541 A32 1.92572 -0.00011 -0.00197 0.04063 0.05725 1.98298 A33 1.89740 -0.00016 0.00094 -0.01559 -0.00865 1.88875 A34 1.92572 -0.00011 -0.00197 0.04063 0.05725 1.98298 A35 1.89740 -0.00016 0.00094 -0.01559 -0.00865 1.88875 A36 2.10760 0.00009 -0.00019 0.00322 -0.00600 2.10160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14112 0.00006 -0.00019 0.01428 0.01615 -3.12592 D3 -3.14112 -0.00006 0.00019 -0.01428 -0.01615 3.12592 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00639 -0.00003 0.00064 -0.01446 -0.01482 -0.02122 D6 3.13292 -0.00002 0.00102 -0.01747 -0.01749 3.11543 D7 3.13469 0.00003 0.00043 0.00093 0.00379 3.13847 D8 -0.00918 0.00005 0.00081 -0.00208 0.00112 -0.00806 D9 1.82246 -0.00014 0.02329 -0.39462 -0.37383 1.44863 D10 -0.21707 0.00016 0.02189 -0.38897 -0.35777 -0.57484 D11 -2.25185 -0.00005 0.02032 -0.40732 -0.37885 -2.63070 D12 -1.31864 -0.00021 0.02350 -0.40951 -0.39127 -1.70990 D13 2.92502 0.00009 0.02209 -0.40386 -0.37521 2.54981 D14 0.89024 -0.00012 0.02052 -0.42221 -0.39628 0.49395 D15 0.00639 0.00003 -0.00064 0.01446 0.01482 0.02121 D16 -3.13292 0.00002 -0.00102 0.01747 0.01749 -3.11543 D17 -3.13469 -0.00003 -0.00043 -0.00093 -0.00379 -3.13847 D18 0.00918 -0.00005 -0.00081 0.00208 -0.00112 0.00806 D19 -1.82246 0.00014 -0.02329 0.39462 0.37383 -1.44863 D20 0.21707 -0.00016 -0.02189 0.38897 0.35777 0.57484 D21 2.25185 0.00005 -0.02032 0.40732 0.37885 2.63070 D22 1.31864 0.00021 -0.02350 0.40951 0.39127 1.70990 D23 -2.92502 -0.00009 -0.02209 0.40386 0.37521 -2.54981 D24 -0.89024 0.00012 -0.02052 0.42221 0.39628 -0.49395 D25 -0.00641 -0.00003 0.00064 -0.01450 -0.01483 -0.02123 D26 3.14067 -0.00001 0.00010 -0.00236 -0.00257 3.13811 D27 3.13289 -0.00002 0.00102 -0.01754 -0.01753 3.11536 D28 -0.00321 0.00000 0.00048 -0.00540 -0.00527 -0.00848 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13611 0.00002 -0.00054 0.01212 0.01221 -3.12390 D31 3.13611 -0.00002 0.00054 -0.01212 -0.01221 3.12390 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00641 0.00003 -0.00064 0.01450 0.01483 0.02123 D34 -3.13289 0.00002 -0.00102 0.01754 0.01753 -3.11536 D35 -3.14067 0.00001 -0.00010 0.00236 0.00257 -3.13811 D36 0.00321 0.00000 -0.00048 0.00540 0.00527 0.00848 D37 0.28960 0.00009 -0.02908 0.51903 0.48154 0.77114 D38 2.27596 0.00018 -0.03044 0.54254 0.50165 2.77761 D39 -1.65911 0.00007 -0.03155 0.56773 0.53617 -1.12294 D40 -1.82546 -0.00014 -0.03033 0.52875 0.49909 -1.32637 D41 0.16091 -0.00004 -0.03169 0.55226 0.51919 0.68010 D42 2.50902 -0.00016 -0.03280 0.57745 0.55372 3.06274 D43 2.40331 0.00039 -0.02797 0.52816 0.49395 2.89726 D44 -1.89351 0.00048 -0.02933 0.55168 0.51406 -1.37945 D45 0.45461 0.00037 -0.03044 0.57687 0.54858 1.00319 D46 -0.28960 -0.00009 0.02908 -0.51903 -0.48154 -0.77114 D47 -2.27596 -0.00018 0.03044 -0.54254 -0.50165 -2.77761 D48 1.65911 -0.00007 0.03155 -0.56774 -0.53617 1.12294 D49 1.82546 0.00014 0.03033 -0.52875 -0.49909 1.32637 D50 -0.16091 0.00004 0.03169 -0.55226 -0.51919 -0.68010 D51 -2.50902 0.00016 0.03280 -0.57746 -0.55372 -3.06274 D52 -2.40331 -0.00039 0.02797 -0.52816 -0.49395 -2.89726 D53 1.89351 -0.00048 0.02933 -0.55168 -0.51406 1.37945 D54 -0.45461 -0.00037 0.03044 -0.57687 -0.54858 -1.00319 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 1.624656 0.001800 NO RMS Displacement 0.326545 0.001200 NO Predicted change in Energy=-6.613257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738968 -0.700889 -0.246198 2 6 0 0.739358 0.701221 -0.244074 3 6 0 1.940254 1.406134 -0.109148 4 6 0 3.138469 0.700762 -0.002560 5 6 0 3.138079 -0.702495 -0.004686 6 6 0 1.939472 -1.406875 -0.113410 7 6 0 -0.640150 -1.280715 -0.378961 8 6 0 -0.639437 1.282213 -0.375078 9 1 0 1.929338 2.492730 -0.083933 10 1 0 4.077649 1.238327 0.099387 11 1 0 4.076960 -1.240889 0.095631 12 1 0 1.927952 -2.493536 -0.091488 13 1 0 -1.009096 -1.341908 -1.412186 14 1 0 -1.008349 1.346742 -1.408113 15 16 0 -1.616917 -0.000341 0.521781 16 8 0 -3.037083 0.000573 0.179333 17 8 0 -1.193087 -0.002579 1.920651 18 1 0 -0.784459 2.259814 0.098890 19 1 0 -0.785716 -2.259667 0.092043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402111 0.000000 3 C 2.429283 1.399020 0.000000 4 C 2.789550 2.411237 1.394500 0.000000 5 C 2.411237 2.789550 2.427347 1.403259 0.000000 6 C 1.399020 2.429282 2.813012 2.427347 1.394500 7 C 1.501929 2.418534 3.735028 4.283210 3.840499 8 C 2.418534 1.501929 2.596321 3.840499 4.283210 9 H 3.412113 2.156665 1.086944 2.163278 3.417133 10 H 3.876439 3.398623 2.154090 1.086935 2.158799 11 H 3.398623 3.876439 3.407958 2.158799 1.086935 12 H 2.156665 3.412112 3.899730 3.417133 2.163278 13 H 2.196853 2.931886 4.236544 4.833409 4.425943 14 H 2.931886 2.196853 3.222591 4.425942 4.833409 15 S 2.575025 2.575025 3.876816 4.835305 4.835305 16 O 3.864155 3.864155 5.180030 6.217781 6.217781 17 O 2.985919 2.985918 3.990285 4.791222 4.791222 18 H 3.347489 2.206548 2.862885 4.222594 4.916534 19 H 2.206549 3.347488 4.572688 4.916535 4.222595 6 7 8 9 10 6 C 0.000000 7 C 2.596321 0.000000 8 C 3.735028 2.562931 0.000000 9 H 3.899729 4.574735 2.854597 0.000000 10 H 3.407958 5.369545 4.741092 2.494469 0.000000 11 H 2.154090 4.741092 5.369545 4.310967 2.479219 12 H 1.086944 2.854597 4.574734 4.986273 4.310967 13 H 3.222592 1.098826 2.845743 5.010300 5.900631 14 H 4.236544 2.845742 1.098826 3.420051 5.305816 15 S 3.876817 1.845201 1.845201 4.377010 5.843013 16 O 5.180030 2.774649 2.774650 5.562868 7.222039 17 O 3.990285 2.688417 2.688418 4.471517 5.712925 18 H 4.572688 3.575544 1.096075 2.729902 4.968252 19 H 2.862885 1.096075 3.575544 5.476108 5.990687 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 H 5.305817 3.420050 0.000000 14 H 5.900631 5.010299 2.688653 0.000000 15 S 5.843013 4.377010 2.430942 2.430941 0.000000 16 O 7.222039 5.562868 2.906530 2.906530 1.460871 17 O 5.712925 4.471516 3.596590 3.596590 1.461668 18 H 5.990687 5.476108 3.912316 1.776199 2.445429 19 H 4.968253 2.729903 1.776200 3.912316 2.445429 16 17 18 19 16 O 0.000000 17 O 2.536242 0.000000 18 H 3.191389 2.933294 0.000000 19 H 3.191388 2.933293 4.519486 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 0.658806 -0.701056 -0.325539 2 6 0 0.658805 0.701056 -0.325538 3 6 0 1.835435 1.406506 -0.051420 4 6 0 3.012873 0.701629 0.196410 5 6 0 3.012873 -0.701629 0.196410 6 6 0 1.835435 -1.406506 -0.051420 7 6 0 -0.695076 -1.281465 -0.618659 8 6 0 -0.695076 1.281465 -0.618659 9 1 0 1.821523 2.493136 -0.029334 10 1 0 3.933496 1.239609 0.407261 11 1 0 3.933497 -1.239609 0.407261 12 1 0 1.821523 -2.493136 -0.029334 13 1 0 -0.939961 -1.344326 -1.688005 14 1 0 -0.939960 1.344326 -1.688004 15 16 0 -1.771110 0.000000 0.159007 16 8 0 -3.141156 0.000000 -0.348063 17 8 0 -1.514713 0.000000 1.598012 18 1 0 -0.894921 2.259743 -0.166536 19 1 0 -0.894922 -2.259743 -0.166535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4970815 0.7030473 0.6344389 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 717.9655176144 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= 4.17D-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\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999604 0.000000 -0.028157 0.000000 Ang= -3.23 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) = -858.238892395 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006304037 -0.004294730 -0.006426271 2 6 0.006306759 0.004310882 -0.006413320 3 6 -0.004871603 -0.000842134 -0.000350198 4 6 0.000666307 -0.004011272 0.000695426 5 6 0.000668582 0.004008899 0.000707551 6 6 -0.004871177 0.000845641 -0.000347682 7 6 -0.001294840 -0.012564312 0.008328796 8 6 -0.001287957 0.012539704 0.008366795 9 1 0.000833555 -0.000142784 -0.000338981 10 1 -0.000521379 0.000043086 -0.000193956 11 1 -0.000521371 -0.000042257 -0.000194070 12 1 0.000833691 0.000143382 -0.000338533 13 1 -0.000858754 0.003202722 0.001960676 14 1 -0.000860537 -0.003208183 0.001950976 15 16 0.005011377 0.000017983 -0.012871868 16 8 -0.007185465 0.000009336 -0.004820341 17 8 -0.001477396 -0.000012573 0.008601124 18 1 0.001562609 -0.001707121 0.000839377 19 1 0.001563559 0.001703731 0.000844498 ------------------------------------------------------------------- Cartesian Forces: Max 0.012871868 RMS 0.004444318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008115403 RMS 0.002201289 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.61D-03 DEPred=-6.61D-04 R=-1.00D+01 Trust test=-1.00D+01 RLast= 2.57D+00 DXMaxT set to 7.14D-01 ITU= -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 -0.76414. Iteration 1 RMS(Cart)= 0.14818087 RMS(Int)= 0.08491461 Iteration 2 RMS(Cart)= 0.10829752 RMS(Int)= 0.00720358 Iteration 3 RMS(Cart)= 0.00782903 RMS(Int)= 0.00193966 Iteration 4 RMS(Cart)= 0.00003446 RMS(Int)= 0.00193936 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00193936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64961 0.00692 -0.00008 0.00000 -0.00008 2.64953 R2 2.64377 -0.00426 0.00226 0.00000 0.00270 2.64646 R3 2.83823 0.00334 -0.00091 0.00000 -0.00129 2.83695 R4 2.64377 -0.00426 0.00226 0.00000 0.00270 2.64646 R5 2.83823 0.00334 -0.00091 0.00000 -0.00129 2.83695 R6 2.63522 0.00057 -0.00195 0.00000 -0.00239 2.63283 R7 2.05403 -0.00016 0.00029 0.00000 0.00029 2.05431 R8 2.65177 -0.00317 -0.00488 0.00000 -0.00576 2.64601 R9 2.05401 -0.00045 -0.00006 0.00000 -0.00006 2.05395 R10 2.63522 0.00057 -0.00195 0.00000 -0.00239 2.63283 R11 2.05401 -0.00045 -0.00006 0.00000 -0.00006 2.05395 R12 2.05403 -0.00016 0.00029 0.00000 0.00029 2.05431 R13 2.07648 -0.00173 -0.00357 0.00000 -0.00357 2.07291 R14 3.48693 0.00100 0.01230 0.00000 0.01294 3.49986 R15 2.07128 -0.00137 -0.00078 0.00000 -0.00078 2.07050 R16 2.07648 -0.00173 -0.00357 0.00000 -0.00357 2.07291 R17 3.48692 0.00100 0.01230 0.00000 0.01294 3.49986 R18 2.07128 -0.00137 -0.00078 0.00000 -0.00078 2.07050 R19 2.76065 0.00812 0.01227 0.00000 0.01227 2.77292 R20 2.76215 0.00780 0.01168 0.00000 0.01168 2.77383 A1 2.09930 -0.00031 -0.00496 0.00000 -0.00566 2.09364 A2 1.96757 0.00010 0.04719 0.00000 0.05217 2.01973 A3 2.21619 0.00020 -0.04213 0.00000 -0.04639 2.16980 A4 2.09930 -0.00031 -0.00496 0.00000 -0.00566 2.09364 A5 1.96757 0.00010 0.04719 0.00000 0.05217 2.01973 A6 2.21619 0.00020 -0.04213 0.00000 -0.04639 2.16980 A7 2.08296 -0.00053 0.00811 0.00000 0.00914 2.09210 A8 2.09130 0.00108 -0.00213 0.00000 -0.00264 2.08866 A9 2.10891 -0.00055 -0.00597 0.00000 -0.00649 2.10243 A10 2.10072 0.00084 -0.00301 0.00000 -0.00332 2.09740 A11 2.09375 -0.00073 -0.00036 0.00000 -0.00020 2.09356 A12 2.08857 -0.00011 0.00346 0.00000 0.00362 2.09220 A13 2.10072 0.00084 -0.00301 0.00000 -0.00332 2.09740 A14 2.08857 -0.00011 0.00346 0.00000 0.00362 2.09220 A15 2.09375 -0.00073 -0.00036 0.00000 -0.00020 2.09356 A16 2.08296 -0.00053 0.00811 0.00000 0.00914 2.09210 A17 2.09130 0.00108 -0.00213 0.00000 -0.00264 2.08866 A18 2.10891 -0.00055 -0.00597 0.00000 -0.00649 2.10243 A19 1.99646 -0.00234 -0.00806 0.00000 -0.00984 1.98662 A20 1.74674 0.00137 0.05929 0.00000 0.06706 1.81381 A21 2.01392 0.00155 -0.02093 0.00000 -0.02338 1.99054 A22 1.89644 -0.00405 -0.01680 0.00000 -0.01863 1.87781 A23 1.88571 0.00168 0.02101 0.00000 0.02224 1.90795 A24 1.91737 0.00142 -0.03600 0.00000 -0.03889 1.87848 A25 1.99646 -0.00234 -0.00806 0.00000 -0.00984 1.98662 A26 1.74674 0.00137 0.05929 0.00000 0.06706 1.81381 A27 2.01392 0.00155 -0.02093 0.00000 -0.02338 1.99054 A28 1.89644 -0.00405 -0.01680 0.00000 -0.01863 1.87781 A29 1.88571 0.00168 0.02101 0.00000 0.02224 1.90795 A30 1.91737 0.00142 -0.03600 0.00000 -0.03889 1.87848 A31 1.53541 0.00344 0.09230 0.00000 0.10218 1.63759 A32 1.98298 -0.00066 -0.04375 0.00000 -0.04688 1.93610 A33 1.88875 -0.00072 0.00661 0.00000 0.00506 1.89381 A34 1.98298 -0.00066 -0.04375 0.00000 -0.04688 1.93610 A35 1.88875 -0.00072 0.00661 0.00000 0.00506 1.89381 A36 2.10160 0.00015 0.00459 0.00000 0.00640 2.10800 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12592 0.00078 -0.01234 0.00000 -0.01251 -3.13843 D3 3.12592 -0.00078 0.01234 0.00000 0.01251 3.13843 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02122 0.00002 0.01133 0.00000 0.01145 -0.00976 D6 3.11543 -0.00002 0.01336 0.00000 0.01349 3.12892 D7 3.13847 0.00093 -0.00289 0.00000 -0.00319 3.13528 D8 -0.00806 0.00089 -0.00086 0.00000 -0.00115 -0.00921 D9 1.44863 -0.00090 0.28565 0.00000 0.28633 1.73496 D10 -0.57484 0.00403 0.27339 0.00000 0.27242 -0.30241 D11 -2.63070 0.00077 0.28949 0.00000 0.28813 -2.34257 D12 -1.70990 -0.00175 0.29898 0.00000 0.29995 -1.40995 D13 2.54981 0.00318 0.28671 0.00000 0.28605 2.83586 D14 0.49395 -0.00008 0.30282 0.00000 0.30175 0.79570 D15 0.02121 -0.00002 -0.01133 0.00000 -0.01145 0.00976 D16 -3.11543 0.00002 -0.01336 0.00000 -0.01349 -3.12892 D17 -3.13847 -0.00093 0.00289 0.00000 0.00319 -3.13528 D18 0.00806 -0.00089 0.00086 0.00000 0.00115 0.00921 D19 -1.44863 0.00090 -0.28566 0.00000 -0.28633 -1.73496 D20 0.57484 -0.00403 -0.27339 0.00000 -0.27242 0.30242 D21 2.63070 -0.00077 -0.28949 0.00000 -0.28813 2.34257 D22 1.70990 0.00175 -0.29898 0.00000 -0.29995 1.40995 D23 -2.54981 -0.00318 -0.28671 0.00000 -0.28605 -2.83586 D24 -0.49395 0.00008 -0.30282 0.00000 -0.30175 -0.79570 D25 -0.02123 0.00001 0.01133 0.00000 0.01145 -0.00978 D26 3.13811 -0.00007 0.00196 0.00000 0.00200 3.14011 D27 3.11536 -0.00003 0.01339 0.00000 0.01352 3.12888 D28 -0.00848 -0.00011 0.00403 0.00000 0.00407 -0.00442 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.12390 -0.00007 -0.00933 0.00000 -0.00940 -3.13330 D31 3.12390 0.00007 0.00933 0.00000 0.00940 3.13330 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02123 -0.00001 -0.01133 0.00000 -0.01145 0.00978 D34 -3.11536 0.00003 -0.01339 0.00000 -0.01352 -3.12888 D35 -3.13811 0.00007 -0.00196 0.00000 -0.00200 -3.14010 D36 0.00848 0.00011 -0.00403 0.00000 -0.00407 0.00442 D37 0.77114 -0.00447 -0.36796 0.00000 -0.36748 0.40366 D38 2.77761 -0.00371 -0.38333 0.00000 -0.38190 2.39571 D39 -1.12294 -0.00482 -0.40971 0.00000 -0.41019 -1.53313 D40 -1.32637 -0.00088 -0.38137 0.00000 -0.38199 -1.70836 D41 0.68010 -0.00011 -0.39674 0.00000 -0.39641 0.28369 D42 3.06274 -0.00123 -0.42311 0.00000 -0.42470 2.63803 D43 2.89726 -0.00135 -0.37745 0.00000 -0.37673 2.52053 D44 -1.37945 -0.00058 -0.39281 0.00000 -0.39115 -1.77060 D45 1.00319 -0.00169 -0.41919 0.00000 -0.41945 0.58374 D46 -0.77114 0.00447 0.36796 0.00000 0.36748 -0.40366 D47 -2.77761 0.00371 0.38333 0.00000 0.38190 -2.39571 D48 1.12294 0.00482 0.40971 0.00000 0.41019 1.53313 D49 1.32637 0.00088 0.38137 0.00000 0.38199 1.70836 D50 -0.68010 0.00011 0.39674 0.00000 0.39641 -0.28369 D51 -3.06274 0.00123 0.42311 0.00000 0.42470 -2.63803 D52 -2.89726 0.00135 0.37745 0.00000 0.37673 -2.52053 D53 1.37945 0.00058 0.39281 0.00000 0.39115 1.77060 D54 -1.00319 0.00169 0.41919 0.00000 0.41945 -0.58374 Item Value Threshold Converged? Maximum Force 0.008115 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 1.273743 0.001800 NO RMS Displacement 0.252330 0.001200 NO Predicted change in Energy=-4.317152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753345 -0.700990 -0.168758 2 6 0 0.753735 0.701080 -0.166634 3 6 0 1.967091 1.400020 -0.144156 4 6 0 3.171336 0.699430 -0.135748 5 6 0 3.170947 -0.700778 -0.137870 6 6 0 1.966312 -1.400670 -0.148399 7 6 0 -0.599181 -1.352139 -0.189338 8 6 0 -0.598429 1.353040 -0.185239 9 1 0 1.961800 2.487019 -0.130640 10 1 0 4.113842 1.240529 -0.119707 11 1 0 4.113152 -1.242447 -0.123469 12 1 0 1.960417 -2.487702 -0.138178 13 1 0 -0.912920 -1.690602 -1.184467 14 1 0 -0.911979 1.694691 -1.179338 15 16 0 -1.752713 -0.000015 0.331431 16 8 0 -2.965422 0.001574 -0.494703 17 8 0 -1.841921 -0.002210 1.796566 18 1 0 -0.707998 2.174425 0.531559 19 1 0 -0.709207 -2.175631 0.524969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402071 0.000000 3 C 2.426526 1.400449 0.000000 4 C 2.794449 2.417799 1.393235 0.000000 5 C 2.417799 2.794449 2.421294 1.400210 0.000000 6 C 1.400448 2.426526 2.800694 2.421294 1.393235 7 C 1.501248 2.458984 3.763266 4.292855 3.826327 8 C 2.458984 1.501248 2.566278 3.826327 4.292855 9 H 3.409578 2.156455 1.087096 2.158351 3.409419 10 H 3.881346 3.403459 2.152807 1.086906 2.158253 11 H 3.403459 3.881346 3.404209 2.158253 1.086905 12 H 2.156455 3.409578 3.887733 3.409419 2.158351 13 H 2.188021 3.087696 4.350708 4.846980 4.330484 14 H 3.087696 2.188021 3.073675 4.330483 4.846980 15 S 2.649883 2.649883 4.002901 4.995371 4.995371 16 O 3.798561 3.798561 5.138892 6.186732 6.186732 17 O 3.329594 3.329594 4.499025 5.418384 5.418384 18 H 3.300603 2.189722 2.865727 4.203586 4.874540 19 H 2.189722 3.300603 4.516147 4.874540 4.203587 6 7 8 9 10 6 C 0.000000 7 C 2.566279 0.000000 8 C 3.763266 2.705182 0.000000 9 H 3.887733 4.615323 2.800654 0.000000 10 H 3.404209 5.379532 4.714070 2.486995 0.000000 11 H 2.152807 4.714070 5.379532 4.305495 2.482978 12 H 1.087096 2.800654 4.615323 4.974727 4.305495 13 H 3.073675 1.096938 3.218869 5.179488 5.915538 14 H 4.350708 3.218869 1.096938 3.160088 5.156352 15 S 4.002901 1.852047 1.852047 4.494047 6.013231 16 O 5.138893 2.743152 2.743152 5.530596 7.196639 17 O 4.499025 2.703798 2.703799 4.937477 6.378685 18 H 4.516147 3.601137 1.095664 2.768401 4.954438 19 H 2.865727 1.095664 3.601137 5.413355 5.945382 11 12 13 14 15 11 H 0.000000 12 H 2.486995 0.000000 13 H 5.156352 3.160088 0.000000 14 H 5.915538 5.179487 3.385297 0.000000 15 S 6.013231 4.494047 2.421009 2.421009 0.000000 16 O 7.196639 5.530596 2.748090 2.748090 1.467366 17 O 6.378685 4.937477 3.549686 3.549686 1.467850 18 H 5.945382 5.413355 4.233814 1.788554 2.420675 19 H 4.954438 2.768401 1.788554 4.233813 2.420675 16 17 18 19 16 O 0.000000 17 O 2.551897 0.000000 18 H 3.297038 2.761116 0.000000 19 H 3.297038 2.761116 4.350062 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 0.706443 -0.701036 -0.170020 2 6 0 0.706443 0.701036 -0.170020 3 6 0 1.911627 1.400347 -0.029478 4 6 0 3.109305 0.700105 0.098314 5 6 0 3.109305 -0.700105 0.098314 6 6 0 1.911627 -1.400347 -0.029478 7 6 0 -0.637430 -1.352591 -0.322423 8 6 0 -0.637430 1.352591 -0.322423 9 1 0 1.904895 2.487364 -0.018217 10 1 0 4.045604 1.241489 0.206074 11 1 0 4.045604 -1.241489 0.206074 12 1 0 1.904894 -2.487364 -0.018217 13 1 0 -0.851808 -1.692649 -1.343048 14 1 0 -0.851808 1.692649 -1.343048 15 16 0 -1.836730 0.000000 0.080383 16 8 0 -2.962378 0.000000 -0.860935 17 8 0 -2.069497 0.000000 1.529659 18 1 0 -0.817018 2.175031 0.378876 19 1 0 -0.817019 -2.175031 0.378876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4978060 0.6668974 0.5971541 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.9292633138 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= 4.13D-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\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 -0.006640 0.000000 Ang= -0.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.000000 0.021716 0.000000 Ang= 2.49 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) = -858.245720177 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.004951633 -0.002535890 -0.000594845 2 6 0.004953247 0.002535075 -0.000587234 3 6 -0.002521447 -0.000651314 0.000171239 4 6 0.000467088 -0.001259361 0.000022265 5 6 0.000467827 0.001259124 0.000026062 6 6 -0.002521106 0.000652005 0.000173186 7 6 -0.004156273 -0.000349901 0.001665446 8 6 -0.004156126 0.000347135 0.001666464 9 1 0.000487532 -0.000148909 -0.000031219 10 1 -0.000471373 -0.000002437 -0.000014773 11 1 -0.000471334 0.000002705 -0.000014755 12 1 0.000487649 0.000148754 -0.000030762 13 1 -0.000301945 0.001139244 0.000963085 14 1 -0.000302571 -0.001142000 0.000959637 15 16 0.005765837 0.000004327 -0.003950935 16 8 -0.001847867 0.000002344 -0.001198373 17 8 -0.000331856 -0.000003487 0.002376584 18 1 -0.000249742 -0.001012911 -0.000802050 19 1 -0.000249174 0.001015498 -0.000799022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005765837 RMS 0.001819533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003117431 RMS 0.000862952 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.01232 0.01437 0.01627 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02140 Eigenvalues --- 0.03388 0.04866 0.05696 0.06493 0.06862 Eigenvalues --- 0.07455 0.07851 0.07909 0.08169 0.10162 Eigenvalues --- 0.10834 0.12586 0.15999 0.16000 0.16026 Eigenvalues --- 0.16214 0.20333 0.21999 0.22794 0.23600 Eigenvalues --- 0.24625 0.26011 0.26949 0.31880 0.32602 Eigenvalues --- 0.32609 0.32617 0.32807 0.34813 0.34877 Eigenvalues --- 0.34996 0.35007 0.37598 0.39628 0.41726 Eigenvalues --- 0.44707 0.46111 0.46337 0.50267 0.97527 Eigenvalues --- 1.03879 RFO step: Lambda=-2.51521359D-04 EMin= 9.33795774D-04 Quartic linear search produced a step of -0.01052. Iteration 1 RMS(Cart)= 0.00443631 RMS(Int)= 0.00001709 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64953 0.00183 0.00000 0.00393 0.00394 2.65347 R2 2.64646 -0.00231 0.00000 -0.00450 -0.00450 2.64197 R3 2.83695 0.00279 0.00000 0.00742 0.00743 2.84437 R4 2.64646 -0.00231 0.00000 -0.00450 -0.00450 2.64197 R5 2.83695 0.00279 0.00000 0.00742 0.00743 2.84437 R6 2.63283 0.00015 0.00000 0.00139 0.00138 2.63422 R7 2.05431 -0.00015 0.00000 -0.00039 -0.00039 2.05392 R8 2.64601 -0.00096 -0.00001 -0.00278 -0.00280 2.64322 R9 2.05395 -0.00041 0.00000 -0.00072 -0.00072 2.05324 R10 2.63283 0.00015 0.00000 0.00139 0.00139 2.63422 R11 2.05395 -0.00041 0.00000 -0.00072 -0.00072 2.05324 R12 2.05431 -0.00015 0.00000 -0.00039 -0.00039 2.05392 R13 2.07291 -0.00114 -0.00001 -0.00151 -0.00152 2.07139 R14 3.49986 -0.00312 0.00003 -0.01766 -0.01763 3.48223 R15 2.07050 -0.00126 0.00000 -0.00193 -0.00193 2.06857 R16 2.07291 -0.00114 -0.00001 -0.00151 -0.00152 2.07139 R17 3.49986 -0.00312 0.00003 -0.01766 -0.01763 3.48223 R18 2.07050 -0.00126 0.00000 -0.00193 -0.00193 2.06857 R19 2.77292 0.00220 0.00004 -0.00098 -0.00094 2.77198 R20 2.77383 0.00239 0.00004 -0.00090 -0.00087 2.77297 A1 2.09364 0.00016 -0.00001 0.00047 0.00046 2.09410 A2 2.01973 -0.00126 0.00010 -0.00624 -0.00611 2.01362 A3 2.16980 0.00110 -0.00009 0.00575 0.00563 2.17544 A4 2.09364 0.00016 -0.00001 0.00047 0.00046 2.09410 A5 2.01973 -0.00126 0.00010 -0.00624 -0.00611 2.01362 A6 2.16980 0.00110 -0.00009 0.00575 0.00564 2.17544 A7 2.09210 -0.00040 0.00002 -0.00113 -0.00111 2.09099 A8 2.08866 0.00070 0.00000 0.00350 0.00350 2.09215 A9 2.10243 -0.00030 -0.00001 -0.00237 -0.00239 2.10004 A10 2.09740 0.00024 -0.00001 0.00066 0.00065 2.09805 A11 2.09356 -0.00036 0.00000 -0.00134 -0.00134 2.09221 A12 2.09220 0.00012 0.00001 0.00068 0.00069 2.09289 A13 2.09740 0.00024 -0.00001 0.00066 0.00065 2.09805 A14 2.09220 0.00012 0.00001 0.00068 0.00069 2.09289 A15 2.09356 -0.00036 0.00000 -0.00134 -0.00134 2.09221 A16 2.09210 -0.00040 0.00002 -0.00113 -0.00111 2.09099 A17 2.08866 0.00070 0.00000 0.00350 0.00350 2.09215 A18 2.10243 -0.00030 -0.00001 -0.00237 -0.00239 2.10004 A19 1.98662 0.00001 -0.00001 -0.00176 -0.00177 1.98486 A20 1.81381 0.00088 0.00011 0.00649 0.00661 1.82042 A21 1.99054 0.00006 -0.00004 0.00126 0.00118 1.99172 A22 1.87781 -0.00110 -0.00004 -0.00320 -0.00323 1.87458 A23 1.90795 0.00032 0.00006 -0.00612 -0.00606 1.90189 A24 1.87848 -0.00027 -0.00009 0.00418 0.00405 1.88253 A25 1.98662 0.00001 -0.00001 -0.00176 -0.00177 1.98486 A26 1.81381 0.00088 0.00011 0.00649 0.00661 1.82042 A27 1.99054 0.00006 -0.00004 0.00126 0.00118 1.99172 A28 1.87781 -0.00110 -0.00004 -0.00320 -0.00323 1.87458 A29 1.90795 0.00032 0.00006 -0.00612 -0.00606 1.90189 A30 1.87848 -0.00027 -0.00009 0.00418 0.00405 1.88254 A31 1.63759 0.00099 0.00020 0.00179 0.00200 1.63959 A32 1.93610 -0.00030 -0.00011 -0.00079 -0.00090 1.93520 A33 1.89381 -0.00012 0.00004 0.00098 0.00101 1.89482 A34 1.93610 -0.00030 -0.00011 -0.00079 -0.00090 1.93520 A35 1.89381 -0.00012 0.00004 0.00098 0.00101 1.89482 A36 2.10800 0.00007 0.00000 -0.00137 -0.00137 2.10663 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13843 0.00010 -0.00004 0.00384 0.00378 -3.13465 D3 3.13843 -0.00010 0.00004 -0.00384 -0.00378 3.13465 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00976 -0.00003 0.00004 -0.00016 -0.00012 -0.00989 D6 3.12892 -0.00002 0.00004 -0.00004 0.00000 3.12892 D7 3.13528 0.00009 -0.00001 0.00405 0.00405 3.13933 D8 -0.00921 0.00010 0.00000 0.00417 0.00417 -0.00504 D9 1.73496 -0.00036 0.00092 0.00248 0.00339 1.73835 D10 -0.30241 0.00041 0.00090 0.00318 0.00406 -0.29835 D11 -2.34257 0.00015 0.00095 -0.00655 -0.00561 -2.34819 D12 -1.40995 -0.00046 0.00096 -0.00156 -0.00060 -1.41055 D13 2.83586 0.00030 0.00094 -0.00086 0.00008 2.83593 D14 0.79570 0.00005 0.00099 -0.01059 -0.00960 0.78610 D15 0.00976 0.00003 -0.00004 0.00016 0.00012 0.00989 D16 -3.12892 0.00002 -0.00004 0.00004 0.00000 -3.12892 D17 -3.13528 -0.00009 0.00001 -0.00405 -0.00405 -3.13933 D18 0.00921 -0.00010 0.00000 -0.00417 -0.00417 0.00504 D19 -1.73496 0.00036 -0.00092 -0.00248 -0.00339 -1.73835 D20 0.30242 -0.00041 -0.00090 -0.00318 -0.00406 0.29835 D21 2.34257 -0.00015 -0.00095 0.00655 0.00561 2.34819 D22 1.40995 0.00046 -0.00096 0.00156 0.00060 1.41055 D23 -2.83586 -0.00030 -0.00094 0.00086 -0.00008 -2.83593 D24 -0.79570 -0.00005 -0.00099 0.01059 0.00960 -0.78610 D25 -0.00978 -0.00003 0.00004 -0.00016 -0.00012 -0.00991 D26 3.14011 -0.00002 0.00001 -0.00008 -0.00008 3.14003 D27 3.12888 -0.00001 0.00004 -0.00003 0.00001 3.12889 D28 -0.00442 -0.00001 0.00001 0.00004 0.00006 -0.00436 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13330 0.00001 -0.00003 0.00009 0.00006 -3.13325 D31 3.13330 -0.00001 0.00003 -0.00009 -0.00006 3.13325 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00978 0.00003 -0.00004 0.00016 0.00012 0.00991 D34 -3.12888 0.00001 -0.00004 0.00003 -0.00001 -3.12889 D35 -3.14010 0.00002 -0.00001 0.00008 0.00008 -3.14003 D36 0.00442 0.00001 -0.00001 -0.00004 -0.00006 0.00436 D37 0.40366 -0.00008 -0.00120 -0.00266 -0.00388 0.39978 D38 2.39571 -0.00003 -0.00126 -0.00292 -0.00418 2.39153 D39 -1.53313 -0.00030 -0.00133 -0.00460 -0.00594 -1.53907 D40 -1.70836 -0.00002 -0.00123 -0.00247 -0.00371 -1.71207 D41 0.28369 0.00002 -0.00129 -0.00272 -0.00402 0.27968 D42 2.63803 -0.00025 -0.00136 -0.00441 -0.00577 2.63226 D43 2.52053 0.00032 -0.00123 0.00420 0.00298 2.52351 D44 -1.77060 0.00036 -0.00129 0.00395 0.00267 -1.76794 D45 0.58374 0.00009 -0.00136 0.00226 0.00091 0.58465 D46 -0.40366 0.00008 0.00120 0.00266 0.00388 -0.39978 D47 -2.39571 0.00003 0.00126 0.00292 0.00418 -2.39153 D48 1.53313 0.00030 0.00133 0.00460 0.00594 1.53907 D49 1.70836 0.00002 0.00123 0.00247 0.00371 1.71207 D50 -0.28369 -0.00002 0.00129 0.00272 0.00402 -0.27968 D51 -2.63803 0.00025 0.00136 0.00441 0.00577 -2.63226 D52 -2.52053 -0.00032 0.00123 -0.00420 -0.00298 -2.52351 D53 1.77060 -0.00036 0.00129 -0.00395 -0.00267 1.76794 D54 -0.58374 -0.00009 0.00136 -0.00226 -0.00091 -0.58465 Item Value Threshold Converged? Maximum Force 0.003117 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.011450 0.001800 NO RMS Displacement 0.004437 0.001200 NO Predicted change in Energy=-1.259507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757362 -0.702033 -0.169560 2 6 0 0.757753 0.702122 -0.167432 3 6 0 1.968725 1.400432 -0.144873 4 6 0 3.173148 0.698691 -0.136504 5 6 0 3.172759 -0.700038 -0.138623 6 6 0 1.967946 -1.401080 -0.149118 7 6 0 -0.602732 -1.346591 -0.185241 8 6 0 -0.601983 1.347482 -0.181160 9 1 0 1.966734 2.487234 -0.131327 10 1 0 4.114950 1.240253 -0.120450 11 1 0 4.114260 -1.242170 -0.124211 12 1 0 1.965351 -2.487917 -0.138864 13 1 0 -0.918865 -1.685183 -1.178683 14 1 0 -0.917927 1.689258 -1.173570 15 16 0 -1.750597 -0.000012 0.329281 16 8 0 -2.960028 0.001581 -0.500762 17 8 0 -1.846847 -0.002204 1.793511 18 1 0 -0.713297 2.171279 0.531024 19 1 0 -0.714505 -2.172481 0.524443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404156 0.000000 3 C 2.426595 1.398070 0.000000 4 C 2.792694 2.415596 1.393968 0.000000 5 C 2.415596 2.792694 2.421097 1.398730 0.000000 6 C 1.398070 2.426595 2.801516 2.421097 1.393968 7 C 1.505177 2.459362 3.762998 4.294511 3.830736 8 C 2.459362 1.505177 2.571509 3.830736 4.294511 9 H 3.411080 2.156285 1.086888 2.157394 3.407822 10 H 3.879212 3.400378 2.152333 1.086526 2.157031 11 H 3.400378 3.879212 3.403982 2.157031 1.086526 12 H 2.156285 3.411079 3.888355 3.407822 2.157394 13 H 2.189670 3.087540 4.350628 4.849079 4.335162 14 H 3.087540 2.189670 3.078051 4.335162 4.849079 15 S 2.651704 2.651704 4.002426 4.994838 4.994838 16 O 3.797862 3.797862 5.135761 6.183405 6.183405 17 O 3.335463 3.335463 4.503700 5.423704 5.423704 18 H 3.302965 2.193228 2.871286 4.209343 4.877943 19 H 2.193229 3.302965 4.518120 4.877943 4.209343 6 7 8 9 10 6 C 0.000000 7 C 2.571509 0.000000 8 C 3.762998 2.694076 0.000000 9 H 3.888355 4.615547 2.810663 0.000000 10 H 3.403982 5.380751 4.718542 2.483930 0.000000 11 H 2.152333 4.718542 5.380751 4.303530 2.482426 12 H 1.086888 2.810663 4.615547 4.975157 4.303530 13 H 3.078051 1.096135 3.208196 5.180030 5.917545 14 H 4.350627 3.208196 1.096135 3.169276 5.161446 15 S 4.002426 1.842716 1.842716 4.496343 6.012084 16 O 5.135761 2.733856 2.733856 5.530636 7.192653 17 O 4.503699 2.696416 2.696417 4.944260 6.383571 18 H 4.518120 3.591751 1.094641 2.778688 4.960161 19 H 2.871286 1.094641 3.591751 5.415904 5.948637 11 12 13 14 15 11 H 0.000000 12 H 2.483931 0.000000 13 H 5.161446 3.169276 0.000000 14 H 5.917545 5.180030 3.374446 0.000000 15 S 6.012084 4.496343 2.409468 2.409468 0.000000 16 O 7.192653 5.530636 2.733331 2.733331 1.466867 17 O 6.383570 4.944259 3.539422 3.539422 1.467392 18 H 5.948637 5.415904 4.223465 1.783216 2.414787 19 H 4.960162 2.778688 1.783216 4.223465 2.414787 16 17 18 19 16 O 0.000000 17 O 2.550073 0.000000 18 H 3.289372 2.757324 0.000000 19 H 3.289372 2.757323 4.343765 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 0.709547 -0.702078 -0.169818 2 6 0 0.709547 0.702078 -0.169818 3 6 0 1.912390 1.400758 -0.029760 4 6 0 3.110285 0.699365 0.097683 5 6 0 3.110285 -0.699365 0.097683 6 6 0 1.912390 -1.400758 -0.029761 7 6 0 -0.642380 -1.347038 -0.317729 8 6 0 -0.642379 1.347038 -0.317729 9 1 0 1.908942 2.487579 -0.018142 10 1 0 4.045910 1.241213 0.205129 11 1 0 4.045910 -1.241213 0.205128 12 1 0 1.908942 -2.487579 -0.018142 13 1 0 -0.859587 -1.687223 -1.336849 14 1 0 -0.859587 1.687223 -1.336849 15 16 0 -1.835316 0.000000 0.079754 16 8 0 -2.957579 0.000000 -0.864823 17 8 0 -2.074603 0.000000 1.527504 18 1 0 -0.823060 2.171883 0.378852 19 1 0 -0.823061 -2.171882 0.378852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5039616 0.6667523 0.5972311 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 710.3494762433 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000159 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.245871451 A.U. after 10 cycles NFock= 10 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 0.001696244 -0.000971825 -0.000113427 2 6 0.001696890 0.000971250 -0.000110515 3 6 -0.001460778 -0.000080129 0.000068098 4 6 0.000317469 -0.000665184 -0.000019696 5 6 0.000317856 0.000665102 -0.000017694 6 6 -0.001460741 0.000080657 0.000068326 7 6 -0.001092298 -0.001939570 0.000181572 8 6 -0.001091284 0.001939656 0.000187457 9 1 0.000230768 -0.000006513 -0.000005454 10 1 -0.000208058 0.000069352 -0.000005287 11 1 -0.000208084 -0.000069236 -0.000005492 12 1 0.000230789 0.000006415 -0.000005431 13 1 -0.000110244 0.000982311 0.000226589 14 1 -0.000110798 -0.000982935 0.000223614 15 16 0.004139059 0.000001852 -0.002097723 16 8 -0.002269990 0.000003191 -0.001647864 17 8 -0.000333411 -0.000004452 0.003045692 18 1 -0.000141905 -0.000753059 0.000012485 19 1 -0.000141484 0.000753117 0.000014750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139059 RMS 0.001069888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061372 RMS 0.000513706 Search for a local minimum. Step number 10 out of a maximum of 114 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 DE= -1.51D-04 DEPred=-1.26D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.2000D+00 1.3167D-01 Trust test= 1.20D+00 RLast= 4.39D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01228 0.01440 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02142 Eigenvalues --- 0.03364 0.05131 0.06326 0.06467 0.06875 Eigenvalues --- 0.07497 0.07978 0.07978 0.08193 0.10160 Eigenvalues --- 0.10766 0.12623 0.15414 0.15999 0.16000 Eigenvalues --- 0.16059 0.17880 0.21999 0.22784 0.23595 Eigenvalues --- 0.24620 0.26119 0.26958 0.31873 0.32600 Eigenvalues --- 0.32602 0.32617 0.32833 0.34270 0.34877 Eigenvalues --- 0.34996 0.35008 0.35137 0.39328 0.41730 Eigenvalues --- 0.44705 0.45769 0.46111 0.47634 0.96950 Eigenvalues --- 0.97540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.19166973D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25023 -0.25023 Iteration 1 RMS(Cart)= 0.00623217 RMS(Int)= 0.00002581 Iteration 2 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65347 0.00115 0.00099 0.00170 0.00268 2.65616 R2 2.64197 -0.00115 -0.00112 -0.00154 -0.00267 2.63930 R3 2.84437 0.00075 0.00186 0.00106 0.00292 2.84729 R4 2.64197 -0.00115 -0.00112 -0.00154 -0.00267 2.63930 R5 2.84437 0.00075 0.00186 0.00106 0.00292 2.84729 R6 2.63422 0.00024 0.00035 0.00059 0.00093 2.63515 R7 2.05392 -0.00001 -0.00010 0.00001 -0.00009 2.05384 R8 2.64322 -0.00031 -0.00070 -0.00054 -0.00124 2.64198 R9 2.05324 -0.00015 -0.00018 -0.00020 -0.00038 2.05286 R10 2.63422 0.00024 0.00035 0.00059 0.00093 2.63515 R11 2.05324 -0.00015 -0.00018 -0.00020 -0.00038 2.05286 R12 2.05392 -0.00001 -0.00010 0.00001 -0.00009 2.05384 R13 2.07139 -0.00048 -0.00038 -0.00085 -0.00123 2.07017 R14 3.48223 -0.00082 -0.00441 -0.00025 -0.00466 3.47757 R15 2.06857 -0.00054 -0.00048 -0.00118 -0.00166 2.06691 R16 2.07139 -0.00048 -0.00038 -0.00085 -0.00123 2.07017 R17 3.48223 -0.00082 -0.00441 -0.00025 -0.00466 3.47757 R18 2.06857 -0.00054 -0.00048 -0.00118 -0.00166 2.06691 R19 2.77198 0.00280 -0.00024 0.00273 0.00249 2.77447 R20 2.77297 0.00306 -0.00022 0.00303 0.00281 2.77578 A1 2.09410 0.00012 0.00011 0.00025 0.00036 2.09447 A2 2.01362 -0.00021 -0.00153 -0.00014 -0.00167 2.01195 A3 2.17544 0.00009 0.00141 -0.00011 0.00130 2.17674 A4 2.09410 0.00012 0.00011 0.00025 0.00036 2.09447 A5 2.01362 -0.00021 -0.00153 -0.00014 -0.00167 2.01195 A6 2.17544 0.00009 0.00141 -0.00011 0.00130 2.17674 A7 2.09099 -0.00025 -0.00028 -0.00053 -0.00081 2.09018 A8 2.09215 0.00036 0.00087 0.00116 0.00204 2.09419 A9 2.10004 -0.00011 -0.00060 -0.00063 -0.00123 2.09881 A10 2.09805 0.00013 0.00016 0.00027 0.00044 2.09849 A11 2.09221 -0.00023 -0.00034 -0.00081 -0.00114 2.09107 A12 2.09289 0.00010 0.00017 0.00053 0.00071 2.09360 A13 2.09805 0.00013 0.00016 0.00027 0.00044 2.09849 A14 2.09289 0.00010 0.00017 0.00053 0.00071 2.09360 A15 2.09221 -0.00023 -0.00034 -0.00081 -0.00114 2.09107 A16 2.09099 -0.00025 -0.00028 -0.00053 -0.00081 2.09018 A17 2.09215 0.00036 0.00087 0.00116 0.00204 2.09419 A18 2.10004 -0.00011 -0.00060 -0.00063 -0.00123 2.09881 A19 1.98486 0.00009 -0.00044 -0.00043 -0.00089 1.98397 A20 1.82042 -0.00017 0.00165 -0.00303 -0.00140 1.81902 A21 1.99172 0.00021 0.00029 0.00267 0.00295 1.99467 A22 1.87458 -0.00044 -0.00081 -0.00460 -0.00542 1.86917 A23 1.90189 0.00036 -0.00152 0.00590 0.00438 1.90628 A24 1.88253 -0.00015 0.00101 -0.00164 -0.00063 1.88191 A25 1.98486 0.00009 -0.00044 -0.00043 -0.00089 1.98397 A26 1.82042 -0.00017 0.00165 -0.00303 -0.00140 1.81902 A27 1.99172 0.00021 0.00029 0.00267 0.00295 1.99467 A28 1.87458 -0.00044 -0.00081 -0.00460 -0.00542 1.86917 A29 1.90189 0.00036 -0.00152 0.00590 0.00438 1.90628 A30 1.88254 -0.00015 0.00101 -0.00164 -0.00063 1.88191 A31 1.63959 0.00081 0.00050 0.00094 0.00143 1.64102 A32 1.93520 -0.00031 -0.00022 -0.00095 -0.00117 1.93403 A33 1.89482 -0.00007 0.00025 0.00062 0.00088 1.89570 A34 1.93520 -0.00031 -0.00022 -0.00095 -0.00117 1.93403 A35 1.89482 -0.00007 0.00025 0.00062 0.00088 1.89570 A36 2.10663 0.00011 -0.00034 -0.00002 -0.00037 2.10627 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13465 0.00002 0.00095 0.00010 0.00104 -3.13361 D3 3.13465 -0.00002 -0.00095 -0.00010 -0.00104 3.13361 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00989 -0.00002 -0.00003 -0.00073 -0.00076 -0.01065 D6 3.12892 0.00000 0.00000 -0.00015 -0.00015 3.12878 D7 3.13933 0.00000 0.00101 -0.00062 0.00040 3.13973 D8 -0.00504 0.00002 0.00104 -0.00004 0.00101 -0.00403 D9 1.73835 -0.00044 0.00085 -0.01415 -0.01330 1.72505 D10 -0.29835 0.00015 0.00102 -0.00651 -0.00548 -0.30383 D11 -2.34819 0.00033 -0.00140 -0.00397 -0.00537 -2.35355 D12 -1.41055 -0.00046 -0.00015 -0.01425 -0.01440 -1.42495 D13 2.83593 0.00013 0.00002 -0.00661 -0.00659 2.82935 D14 0.78610 0.00031 -0.00240 -0.00407 -0.00647 0.77963 D15 0.00989 0.00002 0.00003 0.00073 0.00076 0.01065 D16 -3.12892 0.00000 0.00000 0.00015 0.00015 -3.12878 D17 -3.13933 0.00000 -0.00101 0.00062 -0.00040 -3.13973 D18 0.00504 -0.00002 -0.00104 0.00004 -0.00101 0.00403 D19 -1.73835 0.00044 -0.00085 0.01415 0.01330 -1.72505 D20 0.29835 -0.00015 -0.00102 0.00650 0.00548 0.30383 D21 2.34819 -0.00033 0.00140 0.00397 0.00537 2.35355 D22 1.41055 0.00046 0.00015 0.01425 0.01440 1.42495 D23 -2.83593 -0.00013 -0.00002 0.00661 0.00659 -2.82935 D24 -0.78610 -0.00031 0.00240 0.00407 0.00647 -0.77963 D25 -0.00991 -0.00002 -0.00003 -0.00073 -0.00076 -0.01067 D26 3.14003 -0.00002 -0.00002 -0.00044 -0.00046 3.13957 D27 3.12889 0.00000 0.00000 -0.00014 -0.00014 3.12874 D28 -0.00436 0.00000 0.00001 0.00014 0.00016 -0.00420 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13325 0.00001 0.00001 0.00029 0.00031 -3.13294 D31 3.13325 -0.00001 -0.00001 -0.00029 -0.00031 3.13294 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00991 0.00002 0.00003 0.00073 0.00076 0.01067 D34 -3.12889 0.00000 0.00000 0.00014 0.00015 -3.12874 D35 -3.14003 0.00002 0.00002 0.00044 0.00046 -3.13957 D36 0.00436 0.00000 -0.00001 -0.00014 -0.00016 0.00420 D37 0.39978 0.00002 -0.00097 0.00918 0.00821 0.40800 D38 2.39153 -0.00003 -0.00105 0.00832 0.00728 2.39881 D39 -1.53907 -0.00021 -0.00149 0.00802 0.00654 -1.53253 D40 -1.71207 0.00022 -0.00093 0.01349 0.01256 -1.69951 D41 0.27968 0.00016 -0.00100 0.01263 0.01162 0.29130 D42 2.63226 -0.00001 -0.00144 0.01233 0.01089 2.64315 D43 2.52351 0.00010 0.00074 0.00984 0.01059 2.53409 D44 -1.76794 0.00004 0.00067 0.00898 0.00965 -1.75828 D45 0.58465 -0.00013 0.00023 0.00868 0.00891 0.59357 D46 -0.39978 -0.00002 0.00097 -0.00918 -0.00821 -0.40800 D47 -2.39153 0.00003 0.00105 -0.00833 -0.00728 -2.39881 D48 1.53907 0.00021 0.00149 -0.00802 -0.00654 1.53253 D49 1.71207 -0.00022 0.00093 -0.01349 -0.01256 1.69951 D50 -0.27968 -0.00016 0.00100 -0.01263 -0.01162 -0.29130 D51 -2.63226 0.00001 0.00144 -0.01233 -0.01089 -2.64315 D52 -2.52351 -0.00010 -0.00074 -0.00984 -0.01059 -2.53409 D53 1.76794 -0.00004 -0.00067 -0.00898 -0.00965 1.75828 D54 -0.58465 0.00013 -0.00023 -0.00868 -0.00891 -0.59357 Item Value Threshold Converged? Maximum Force 0.003061 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.026264 0.001800 NO RMS Displacement 0.006232 0.001200 NO Predicted change in Energy=-3.865356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758696 -0.702741 -0.171294 2 6 0 0.759087 0.702835 -0.169165 3 6 0 1.968531 1.400875 -0.143955 4 6 0 3.173060 0.698358 -0.133849 5 6 0 3.172672 -0.699713 -0.135967 6 6 0 1.967752 -1.401527 -0.148201 7 6 0 -0.603856 -1.345678 -0.188597 8 6 0 -0.603107 1.346579 -0.184517 9 1 0 1.968333 2.487632 -0.130251 10 1 0 4.114279 1.240483 -0.116153 11 1 0 4.113589 -1.242412 -0.119915 12 1 0 1.966950 -2.488319 -0.137790 13 1 0 -0.923967 -1.671285 -1.184386 14 1 0 -0.923037 1.675380 -1.179316 15 16 0 -1.745411 -0.000020 0.333487 16 8 0 -2.961008 0.001565 -0.489852 17 8 0 -1.833298 -0.002217 1.799733 18 1 0 -0.717925 2.173405 0.522228 19 1 0 -0.719133 -2.174578 0.515640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405577 0.000000 3 C 2.426860 1.396658 0.000000 4 C 2.791708 2.414236 1.394461 0.000000 5 C 2.414236 2.791708 2.421258 1.398073 0.000000 6 C 1.396658 2.426860 2.802406 2.421258 1.394461 7 C 1.506723 2.460567 3.763339 4.294901 3.831736 8 C 2.460567 1.506723 2.572532 3.831736 4.294901 9 H 3.412240 2.156222 1.086843 2.157054 3.407291 10 H 3.878027 3.398410 2.151913 1.086326 2.156705 11 H 3.398410 3.878027 3.404235 2.156705 1.086326 12 H 2.156222 3.412240 3.889200 3.407291 2.157054 13 H 2.189929 3.082173 4.345943 4.848142 4.338846 14 H 3.082173 2.189929 3.083584 4.338846 4.848142 15 S 2.649373 2.649372 3.997978 4.989739 4.989739 16 O 3.799174 3.799174 5.135959 6.183773 6.183773 17 O 3.330784 3.330784 4.494497 5.412317 5.412317 18 H 3.306599 2.195943 2.873612 4.212596 4.881063 19 H 2.195943 3.306599 4.521336 4.881063 4.212596 6 7 8 9 10 6 C 0.000000 7 C 2.572532 0.000000 8 C 3.763339 2.692260 0.000000 9 H 3.889200 4.616689 2.813761 0.000000 10 H 3.404235 5.380917 4.719074 2.482068 0.000000 11 H 2.151913 4.719074 5.380917 4.302959 2.482898 12 H 1.086843 2.813761 4.616689 4.975957 4.302959 13 H 3.083584 1.095486 3.195339 5.174282 5.916371 14 H 4.345943 3.195339 1.095486 3.181244 5.166624 15 S 3.997978 1.840249 1.840249 4.493925 6.006413 16 O 5.135959 2.731664 2.731664 5.532472 7.192653 17 O 4.494497 2.696270 2.696270 4.937266 6.370918 18 H 4.521336 3.591967 1.093761 2.782166 4.962667 19 H 2.873613 1.093761 3.591967 5.419950 5.951779 11 12 13 14 15 11 H 0.000000 12 H 2.482068 0.000000 13 H 5.166624 3.181244 0.000000 14 H 5.916371 5.174282 3.346670 0.000000 15 S 6.006413 4.493925 2.402465 2.402465 0.000000 16 O 7.192653 5.532472 2.725865 2.725865 1.468184 17 O 6.370918 4.937265 3.538028 3.538028 1.468879 18 H 5.951779 5.419950 4.211488 1.784755 2.411458 19 H 4.962667 2.782166 1.784755 4.211488 2.411458 16 17 18 19 16 O 0.000000 17 O 2.552243 0.000000 18 H 3.282167 2.758516 0.000000 19 H 3.282166 2.758516 4.347988 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 0.709434 -0.702788 -0.173216 2 6 0 0.709434 0.702788 -0.173216 3 6 0 1.910440 1.401203 -0.030197 4 6 0 3.108219 0.699037 0.099459 5 6 0 3.108219 -0.699037 0.099459 6 6 0 1.910440 -1.401203 -0.030197 7 6 0 -0.644722 -1.346130 -0.323515 8 6 0 -0.644722 1.346130 -0.323515 9 1 0 1.908756 2.487979 -0.018247 10 1 0 4.043060 1.241449 0.208847 11 1 0 4.043060 -1.241449 0.208847 12 1 0 1.908755 -2.487979 -0.018247 13 1 0 -0.865258 -1.673335 -1.345469 14 1 0 -0.865258 1.673335 -1.345469 15 16 0 -1.832280 0.000000 0.081646 16 8 0 -2.960965 0.000000 -0.857309 17 8 0 -2.064012 0.000000 1.532131 18 1 0 -0.828628 2.173994 0.367233 19 1 0 -0.828628 -2.173994 0.367233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5027229 0.6676113 0.5981129 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 710.5206722483 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000433 0.000000 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245922480 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000350427 -0.000374957 0.000011763 2 6 0.000350658 0.000374725 0.000012890 3 6 -0.000661573 0.000053536 -0.000005107 4 6 0.000249010 -0.000407901 -0.000000360 5 6 0.000249239 0.000407767 0.000000872 6 6 -0.000661609 -0.000053166 -0.000005271 7 6 -0.000180447 -0.000840210 -0.000065096 8 6 -0.000180003 0.000840516 -0.000062548 9 1 0.000076787 0.000009156 0.000005192 10 1 -0.000035401 0.000056438 -0.000001995 11 1 -0.000035433 -0.000056414 -0.000002165 12 1 0.000076787 -0.000009211 0.000005165 13 1 -0.000005162 0.000353061 -0.000025440 14 1 -0.000005358 -0.000352977 -0.000026512 15 16 0.001746268 0.000000581 -0.000734624 16 8 -0.001228979 0.000001611 -0.000825359 17 8 -0.000177757 -0.000002149 0.001463220 18 1 0.000036212 -0.000213720 0.000127364 19 1 0.000036335 0.000213313 0.000128009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746268 RMS 0.000453096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480164 RMS 0.000225223 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -5.10D-05 DEPred=-3.87D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 1.2000D+00 1.6553D-01 Trust test= 1.32D+00 RLast= 5.52D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.01230 0.01441 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02142 Eigenvalues --- 0.03376 0.05052 0.05672 0.06484 0.06875 Eigenvalues --- 0.07483 0.07953 0.07969 0.08209 0.10105 Eigenvalues --- 0.10678 0.12628 0.15171 0.15999 0.16000 Eigenvalues --- 0.16046 0.18969 0.21999 0.22788 0.23574 Eigenvalues --- 0.24618 0.25840 0.26944 0.31861 0.32591 Eigenvalues --- 0.32602 0.32617 0.32788 0.33704 0.34877 Eigenvalues --- 0.34996 0.35010 0.35051 0.39214 0.41733 Eigenvalues --- 0.43849 0.45481 0.46111 0.47998 0.85610 Eigenvalues --- 0.97554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.35593153D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60501 -0.74782 0.14281 Iteration 1 RMS(Cart)= 0.00100593 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65616 0.00044 0.00106 0.00033 0.00139 2.65754 R2 2.63930 -0.00038 -0.00097 -0.00021 -0.00118 2.63812 R3 2.84729 0.00006 0.00071 0.00003 0.00074 2.84803 R4 2.63930 -0.00038 -0.00097 -0.00021 -0.00118 2.63812 R5 2.84729 0.00006 0.00071 0.00003 0.00074 2.84803 R6 2.63515 0.00027 0.00037 0.00057 0.00094 2.63609 R7 2.05384 0.00001 0.00000 -0.00001 0.00000 2.05383 R8 2.64198 -0.00018 -0.00035 -0.00046 -0.00081 2.64117 R9 2.05286 0.00000 -0.00013 0.00010 -0.00003 2.05283 R10 2.63515 0.00027 0.00037 0.00057 0.00094 2.63609 R11 2.05286 0.00000 -0.00013 0.00010 -0.00003 2.05283 R12 2.05384 0.00001 0.00000 -0.00001 0.00000 2.05383 R13 2.07017 -0.00008 -0.00053 0.00005 -0.00047 2.06970 R14 3.47757 -0.00005 -0.00030 0.00020 -0.00010 3.47746 R15 2.06691 -0.00008 -0.00073 0.00018 -0.00055 2.06636 R16 2.07017 -0.00008 -0.00053 0.00005 -0.00047 2.06970 R17 3.47757 -0.00005 -0.00030 0.00020 -0.00010 3.47746 R18 2.06691 -0.00008 -0.00073 0.00018 -0.00055 2.06636 R19 2.77447 0.00148 0.00164 0.00078 0.00243 2.77689 R20 2.77578 0.00147 0.00182 0.00059 0.00242 2.77820 A1 2.09447 0.00003 0.00015 -0.00011 0.00004 2.09451 A2 2.01195 0.00002 -0.00014 0.00044 0.00029 2.01224 A3 2.17674 -0.00005 -0.00002 -0.00032 -0.00033 2.17641 A4 2.09447 0.00003 0.00015 -0.00011 0.00004 2.09451 A5 2.01195 0.00002 -0.00014 0.00044 0.00029 2.01224 A6 2.17674 -0.00005 -0.00002 -0.00032 -0.00033 2.17641 A7 2.09018 -0.00005 -0.00033 0.00023 -0.00010 2.09008 A8 2.09419 0.00011 0.00073 0.00010 0.00084 2.09503 A9 2.09881 -0.00005 -0.00040 -0.00033 -0.00074 2.09807 A10 2.09849 0.00002 0.00017 -0.00011 0.00006 2.09854 A11 2.09107 -0.00008 -0.00050 -0.00012 -0.00062 2.09045 A12 2.09360 0.00006 0.00033 0.00024 0.00056 2.09416 A13 2.09849 0.00002 0.00017 -0.00011 0.00006 2.09854 A14 2.09360 0.00006 0.00033 0.00024 0.00057 2.09416 A15 2.09107 -0.00008 -0.00050 -0.00012 -0.00062 2.09045 A16 2.09018 -0.00005 -0.00033 0.00023 -0.00010 2.09008 A17 2.09419 0.00011 0.00073 0.00010 0.00084 2.09503 A18 2.09881 -0.00005 -0.00040 -0.00033 -0.00074 2.09807 A19 1.98397 0.00002 -0.00028 -0.00033 -0.00063 1.98334 A20 1.81902 -0.00015 -0.00179 0.00074 -0.00106 1.81796 A21 1.99467 0.00004 0.00162 -0.00113 0.00049 1.99516 A22 1.86917 -0.00010 -0.00282 0.00001 -0.00281 1.86635 A23 1.90628 0.00016 0.00352 0.00053 0.00405 1.91032 A24 1.88191 0.00000 -0.00096 0.00029 -0.00066 1.88125 A25 1.98397 0.00002 -0.00028 -0.00033 -0.00063 1.98334 A26 1.81902 -0.00015 -0.00179 0.00074 -0.00106 1.81796 A27 1.99467 0.00004 0.00162 -0.00113 0.00049 1.99516 A28 1.86917 -0.00010 -0.00282 0.00001 -0.00281 1.86635 A29 1.90628 0.00016 0.00352 0.00053 0.00405 1.91032 A30 1.88191 0.00000 -0.00096 0.00029 -0.00066 1.88125 A31 1.64102 0.00028 0.00058 0.00098 0.00155 1.64257 A32 1.93403 -0.00009 -0.00058 -0.00024 -0.00082 1.93321 A33 1.89570 -0.00002 0.00039 0.00020 0.00059 1.89628 A34 1.93403 -0.00009 -0.00058 -0.00024 -0.00082 1.93321 A35 1.89570 -0.00002 0.00039 0.00020 0.00059 1.89628 A36 2.10627 0.00001 -0.00003 -0.00053 -0.00056 2.10571 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13361 0.00000 0.00009 -0.00017 -0.00008 -3.13369 D3 3.13361 0.00000 -0.00009 0.00017 0.00008 3.13369 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01065 0.00000 -0.00044 0.00042 -0.00002 -0.01066 D6 3.12878 0.00000 -0.00009 0.00005 -0.00004 3.12873 D7 3.13973 -0.00001 -0.00034 0.00023 -0.00011 3.13962 D8 -0.00403 0.00000 0.00002 -0.00015 -0.00013 -0.00416 D9 1.72505 -0.00016 -0.00853 0.00436 -0.00417 1.72089 D10 -0.30383 0.00004 -0.00390 0.00406 0.00017 -0.30366 D11 -2.35355 0.00011 -0.00245 0.00383 0.00139 -2.35216 D12 -1.42495 -0.00016 -0.00863 0.00455 -0.00408 -1.42903 D13 2.82935 0.00004 -0.00400 0.00425 0.00025 2.82960 D14 0.77963 0.00012 -0.00254 0.00402 0.00148 0.78111 D15 0.01065 0.00000 0.00044 -0.00042 0.00002 0.01066 D16 -3.12878 0.00000 0.00009 -0.00005 0.00004 -3.12873 D17 -3.13973 0.00001 0.00034 -0.00023 0.00011 -3.13962 D18 0.00403 0.00000 -0.00002 0.00015 0.00013 0.00416 D19 -1.72505 0.00016 0.00853 -0.00436 0.00417 -1.72089 D20 0.30383 -0.00004 0.00390 -0.00406 -0.00017 0.30366 D21 2.35355 -0.00011 0.00245 -0.00383 -0.00139 2.35216 D22 1.42495 0.00016 0.00863 -0.00455 0.00408 1.42903 D23 -2.82935 -0.00004 0.00400 -0.00425 -0.00025 -2.82960 D24 -0.77963 -0.00012 0.00254 -0.00402 -0.00148 -0.78111 D25 -0.01067 0.00000 -0.00044 0.00042 -0.00002 -0.01069 D26 3.13957 0.00000 -0.00027 0.00020 -0.00007 3.13950 D27 3.12874 0.00000 -0.00009 0.00005 -0.00004 3.12871 D28 -0.00420 0.00000 0.00009 -0.00017 -0.00009 -0.00429 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13294 0.00000 0.00018 -0.00022 -0.00004 -3.13298 D31 3.13294 0.00000 -0.00018 0.00022 0.00004 3.13298 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01067 0.00000 0.00044 -0.00042 0.00002 0.01069 D34 -3.12874 0.00000 0.00009 -0.00005 0.00004 -3.12871 D35 -3.13957 0.00000 0.00027 -0.00020 0.00007 -3.13950 D36 0.00420 0.00000 -0.00009 0.00017 0.00009 0.00429 D37 0.40800 0.00001 0.00552 -0.00546 0.00007 0.40806 D38 2.39881 0.00001 0.00500 -0.00535 -0.00034 2.39846 D39 -1.53253 -0.00008 0.00480 -0.00610 -0.00129 -1.53382 D40 -1.69951 0.00011 0.00813 -0.00546 0.00266 -1.69685 D41 0.29130 0.00010 0.00761 -0.00535 0.00226 0.29356 D42 2.64315 0.00002 0.00741 -0.00610 0.00131 2.64446 D43 2.53409 -0.00002 0.00598 -0.00624 -0.00026 2.53383 D44 -1.75828 -0.00003 0.00546 -0.00612 -0.00067 -1.75895 D45 0.59357 -0.00011 0.00526 -0.00688 -0.00162 0.59195 D46 -0.40800 -0.00001 -0.00552 0.00546 -0.00007 -0.40806 D47 -2.39881 -0.00001 -0.00500 0.00535 0.00034 -2.39846 D48 1.53253 0.00008 -0.00480 0.00610 0.00129 1.53382 D49 1.69951 -0.00011 -0.00813 0.00546 -0.00266 1.69685 D50 -0.29130 -0.00010 -0.00761 0.00535 -0.00226 -0.29356 D51 -2.64315 -0.00002 -0.00741 0.00610 -0.00131 -2.64446 D52 -2.53409 0.00002 -0.00598 0.00624 0.00026 -2.53383 D53 1.75828 0.00003 -0.00546 0.00612 0.00067 1.75895 D54 -0.59357 0.00011 -0.00526 0.00688 0.00162 -0.59195 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.005695 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-8.345657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758995 -0.703108 -0.171175 2 6 0 0.759386 0.703201 -0.169044 3 6 0 1.968260 1.400982 -0.143931 4 6 0 3.173180 0.698145 -0.133929 5 6 0 3.172792 -0.699500 -0.136047 6 6 0 1.967481 -1.401633 -0.148177 7 6 0 -0.603722 -1.346609 -0.188491 8 6 0 -0.602973 1.347510 -0.184409 9 1 0 1.968923 2.487735 -0.130177 10 1 0 4.114081 1.240794 -0.116361 11 1 0 4.113391 -1.242723 -0.120124 12 1 0 1.967540 -2.488423 -0.137716 13 1 0 -0.924821 -1.668272 -1.184970 14 1 0 -0.923892 1.672369 -1.179909 15 16 0 -1.744162 -0.000020 0.333437 16 8 0 -2.960366 0.001567 -0.491294 17 8 0 -1.833753 -0.002219 1.800863 18 1 0 -0.718462 2.173323 0.522961 19 1 0 -0.719671 -2.174498 0.516374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406311 0.000000 3 C 2.426985 1.396031 0.000000 4 C 2.791628 2.414055 1.394960 0.000000 5 C 2.414055 2.791628 2.421359 1.397647 0.000000 6 C 1.396031 2.426985 2.802618 2.421359 1.394960 7 C 1.507114 2.461740 3.763818 4.295228 3.831913 8 C 2.461740 1.507114 2.572107 3.831913 4.295228 9 H 3.412782 2.156166 1.086841 2.157054 3.407022 10 H 3.877932 3.397905 2.151969 1.086311 2.156653 11 H 3.397905 3.877932 3.404603 2.156653 1.086311 12 H 2.156166 3.412782 3.889409 3.407022 2.157054 13 H 2.189648 3.080997 4.344421 4.847497 4.339261 14 H 3.080997 2.189648 3.084063 4.339261 4.847497 15 S 2.648539 2.648539 3.996593 4.988599 4.988599 16 O 3.799038 3.799038 5.135209 6.183309 6.183309 17 O 3.332044 3.332044 4.495163 5.413253 5.413253 18 H 3.307349 2.196398 2.873975 4.213376 4.881522 19 H 2.196398 3.307349 4.521617 4.881522 4.213376 6 7 8 9 10 6 C 0.000000 7 C 2.572107 0.000000 8 C 3.763818 2.694122 0.000000 9 H 3.889409 4.617802 2.813841 0.000000 10 H 3.404603 5.381219 4.718751 2.481281 0.000000 11 H 2.151969 4.718751 5.381219 4.302924 2.483519 12 H 1.086841 2.813841 4.617802 4.976164 4.302924 13 H 3.084063 1.095236 3.193689 5.172884 5.915668 14 H 4.344421 3.193689 1.095236 3.183573 5.167066 15 S 3.996593 1.840194 1.840194 4.493424 6.005077 16 O 5.135209 2.731857 2.731857 5.532569 7.191944 17 O 4.495163 2.697757 2.697757 4.938535 6.371621 18 H 4.521617 3.592945 1.093470 2.783430 4.963045 19 H 2.873975 1.093470 3.592945 5.420607 5.952288 11 12 13 14 15 11 H 0.000000 12 H 2.481281 0.000000 13 H 5.167066 3.183573 0.000000 14 H 5.915668 5.172884 3.340644 0.000000 15 S 6.005077 4.493424 2.399988 2.399988 0.000000 16 O 7.191944 5.532569 2.722681 2.722681 1.469468 17 O 6.371621 4.938535 3.537949 3.537949 1.470159 18 H 5.952288 5.420607 4.209211 1.786875 2.410684 19 H 4.963045 2.783430 1.786875 4.209211 2.410684 16 17 18 19 16 O 0.000000 17 O 2.554066 0.000000 18 H 3.281976 2.758602 0.000000 19 H 3.281976 2.758602 4.347826 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 0.709460 -0.703155 -0.173077 2 6 0 0.709460 0.703155 -0.173077 3 6 0 1.909907 1.401309 -0.030206 4 6 0 3.108086 0.698823 0.099387 5 6 0 3.108086 -0.698823 0.099387 6 6 0 1.909907 -1.401309 -0.030206 7 6 0 -0.644858 -1.347061 -0.323409 8 6 0 -0.644858 1.347061 -0.323409 9 1 0 1.909075 2.488082 -0.018122 10 1 0 4.042623 1.241760 0.208619 11 1 0 4.042623 -1.241760 0.208619 12 1 0 1.909075 -2.488082 -0.018122 13 1 0 -0.866307 -1.670322 -1.346153 14 1 0 -0.866307 1.670322 -1.346153 15 16 0 -1.831292 0.000000 0.081702 16 8 0 -2.960442 0.000000 -0.858699 17 8 0 -2.064840 0.000000 1.533192 18 1 0 -0.829496 2.173913 0.367896 19 1 0 -0.829496 -2.173913 0.367896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5009148 0.6676819 0.5981963 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 710.4359545638 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000025 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) = -858.245931570 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000021176 -0.000056334 0.000020817 2 6 -0.000021149 0.000056272 0.000020993 3 6 -0.000096819 0.000010074 0.000004527 4 6 0.000058528 -0.000108752 -0.000002049 5 6 0.000058589 0.000108722 -0.000001719 6 6 -0.000096824 -0.000010027 0.000004497 7 6 0.000023142 0.000058510 -0.000045987 8 6 0.000023106 -0.000058376 -0.000046162 9 1 0.000006109 0.000005036 0.000001778 10 1 0.000000299 0.000016965 0.000000067 11 1 0.000000289 -0.000016964 0.000000016 12 1 0.000006105 -0.000005045 0.000001762 13 1 0.000013433 -0.000026753 -0.000030460 14 1 0.000013446 0.000026838 -0.000030377 15 16 0.000099911 -0.000000131 0.000052487 16 8 -0.000116806 0.000000170 -0.000085474 17 8 0.000005834 -0.000000137 0.000096339 18 1 0.000021999 0.000023997 0.000019509 19 1 0.000021985 -0.000024065 0.000019436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116806 RMS 0.000045883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144415 RMS 0.000024689 Search for a local minimum. Step number 12 out of a maximum of 114 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 DE= -9.09D-06 DEPred=-8.35D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.2000D+00 4.2130D-02 Trust test= 1.09D+00 RLast= 1.40D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01230 0.01441 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02142 Eigenvalues --- 0.03385 0.05228 0.05364 0.06496 0.06869 Eigenvalues --- 0.07477 0.07935 0.08032 0.08227 0.10122 Eigenvalues --- 0.10683 0.12638 0.15043 0.15999 0.16000 Eigenvalues --- 0.16038 0.18683 0.21999 0.22790 0.23578 Eigenvalues --- 0.24618 0.25796 0.26947 0.31864 0.32592 Eigenvalues --- 0.32602 0.32617 0.32836 0.33928 0.34877 Eigenvalues --- 0.34996 0.35011 0.35090 0.39058 0.41734 Eigenvalues --- 0.42401 0.45405 0.46111 0.48206 0.79525 Eigenvalues --- 0.97575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.05518055D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86003 0.25657 -0.15548 0.03888 Iteration 1 RMS(Cart)= 0.00192869 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65754 0.00001 -0.00003 0.00012 0.00009 2.65763 R2 2.63812 -0.00003 0.00003 -0.00016 -0.00013 2.63799 R3 2.84803 -0.00006 -0.00005 -0.00006 -0.00011 2.84792 R4 2.63812 -0.00003 0.00003 -0.00016 -0.00013 2.63799 R5 2.84803 -0.00006 -0.00005 -0.00006 -0.00011 2.84792 R6 2.63609 0.00007 -0.00008 0.00023 0.00015 2.63624 R7 2.05383 0.00001 0.00001 0.00000 0.00001 2.05384 R8 2.64117 -0.00006 0.00008 -0.00020 -0.00012 2.64105 R9 2.05283 0.00001 -0.00001 0.00003 0.00001 2.05284 R10 2.63609 0.00007 -0.00008 0.00023 0.00015 2.63624 R11 2.05283 0.00001 -0.00001 0.00003 0.00001 2.05284 R12 2.05383 0.00001 0.00001 0.00000 0.00001 2.05384 R13 2.06970 0.00003 -0.00002 0.00009 0.00007 2.06977 R14 3.47746 0.00003 0.00016 -0.00009 0.00007 3.47753 R15 2.06636 0.00003 -0.00004 0.00008 0.00004 2.06640 R16 2.06970 0.00003 -0.00002 0.00009 0.00007 2.06977 R17 3.47746 0.00003 0.00016 -0.00009 0.00007 3.47753 R18 2.06636 0.00003 -0.00004 0.00008 0.00004 2.06640 R19 2.77689 0.00014 -0.00001 0.00016 0.00015 2.77704 R20 2.77820 0.00010 0.00002 0.00009 0.00011 2.77831 A1 2.09451 0.00000 0.00002 0.00000 0.00002 2.09453 A2 2.01224 0.00001 0.00000 -0.00022 -0.00022 2.01202 A3 2.17641 -0.00001 -0.00002 0.00021 0.00020 2.17660 A4 2.09451 0.00000 0.00002 0.00000 0.00002 2.09453 A5 2.01224 0.00001 0.00000 -0.00022 -0.00022 2.01202 A6 2.17641 -0.00001 -0.00002 0.00021 0.00020 2.17660 A7 2.09008 0.00001 -0.00004 0.00001 -0.00003 2.09005 A8 2.09503 0.00000 -0.00002 0.00008 0.00007 2.09509 A9 2.09807 -0.00001 0.00005 -0.00009 -0.00003 2.09804 A10 2.09854 -0.00001 0.00002 -0.00001 0.00001 2.09855 A11 2.09045 -0.00001 0.00001 -0.00010 -0.00009 2.09035 A12 2.09416 0.00002 -0.00002 0.00011 0.00009 2.09425 A13 2.09854 -0.00001 0.00002 -0.00001 0.00001 2.09855 A14 2.09416 0.00002 -0.00002 0.00011 0.00009 2.09425 A15 2.09045 -0.00001 0.00001 -0.00010 -0.00009 2.09035 A16 2.09008 0.00001 -0.00004 0.00001 -0.00003 2.09005 A17 2.09503 0.00000 -0.00002 0.00008 0.00007 2.09509 A18 2.09807 -0.00001 0.00005 -0.00009 -0.00003 2.09804 A19 1.98334 0.00000 0.00005 -0.00004 0.00001 1.98336 A20 1.81796 -0.00001 -0.00027 -0.00016 -0.00043 1.81753 A21 1.99516 -0.00002 0.00023 -0.00031 -0.00008 1.99508 A22 1.86635 0.00003 -0.00011 0.00030 0.00019 1.86654 A23 1.91032 0.00000 0.00018 -0.00010 0.00008 1.91040 A24 1.88125 0.00001 -0.00014 0.00038 0.00025 1.88149 A25 1.98334 0.00000 0.00005 -0.00004 0.00001 1.98336 A26 1.81796 -0.00001 -0.00027 -0.00016 -0.00043 1.81753 A27 1.99516 -0.00002 0.00023 -0.00031 -0.00008 1.99508 A28 1.86635 0.00003 -0.00011 0.00030 0.00019 1.86654 A29 1.91032 0.00000 0.00018 -0.00010 0.00008 1.91040 A30 1.88125 0.00001 -0.00014 0.00038 0.00025 1.88149 A31 1.64257 -0.00001 -0.00013 -0.00039 -0.00052 1.64205 A32 1.93321 0.00000 0.00001 0.00020 0.00021 1.93342 A33 1.89628 0.00000 -0.00002 -0.00002 -0.00004 1.89625 A34 1.93321 0.00000 0.00001 0.00020 0.00021 1.93342 A35 1.89628 0.00000 -0.00002 -0.00002 -0.00004 1.89625 A36 2.10571 0.00001 0.00009 -0.00005 0.00004 2.10575 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13369 0.00000 -0.00001 0.00015 0.00013 -3.13355 D3 3.13369 0.00000 0.00001 -0.00015 -0.00013 3.13355 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01066 0.00000 -0.00008 -0.00009 -0.00017 -0.01084 D6 3.12873 0.00000 -0.00001 -0.00012 -0.00013 3.12861 D7 3.13962 0.00000 -0.00010 0.00007 -0.00002 3.13960 D8 -0.00416 0.00000 -0.00003 0.00004 0.00002 -0.00414 D9 1.72089 0.00001 -0.00110 -0.00115 -0.00225 1.71864 D10 -0.30366 -0.00002 -0.00082 -0.00140 -0.00222 -0.30588 D11 -2.35216 -0.00001 -0.00060 -0.00160 -0.00220 -2.35436 D12 -1.42903 0.00001 -0.00109 -0.00130 -0.00239 -1.43142 D13 2.82960 -0.00001 -0.00081 -0.00155 -0.00236 2.82724 D14 0.78111 -0.00001 -0.00059 -0.00175 -0.00234 0.77877 D15 0.01066 0.00000 0.00008 0.00009 0.00017 0.01084 D16 -3.12873 0.00000 0.00001 0.00012 0.00013 -3.12861 D17 -3.13962 0.00000 0.00010 -0.00007 0.00002 -3.13960 D18 0.00416 0.00000 0.00003 -0.00004 -0.00002 0.00414 D19 -1.72089 -0.00001 0.00110 0.00115 0.00225 -1.71864 D20 0.30366 0.00002 0.00082 0.00140 0.00222 0.30588 D21 2.35216 0.00001 0.00060 0.00160 0.00220 2.35436 D22 1.42903 -0.00001 0.00109 0.00130 0.00239 1.43142 D23 -2.82960 0.00001 0.00081 0.00155 0.00236 -2.82724 D24 -0.78111 0.00001 0.00059 0.00175 0.00234 -0.77877 D25 -0.01069 0.00000 -0.00008 -0.00009 -0.00017 -0.01086 D26 3.13950 0.00000 -0.00004 -0.00005 -0.00009 3.13941 D27 3.12871 0.00000 -0.00001 -0.00012 -0.00013 3.12858 D28 -0.00429 0.00000 0.00003 -0.00007 -0.00005 -0.00434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13298 0.00000 0.00004 0.00004 0.00008 -3.13289 D31 3.13298 0.00000 -0.00004 -0.00004 -0.00008 3.13289 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01069 0.00000 0.00008 0.00009 0.00017 0.01086 D34 -3.12871 0.00000 0.00001 0.00012 0.00013 -3.12858 D35 -3.13950 0.00000 0.00004 0.00005 0.00009 -3.13941 D36 0.00429 0.00000 -0.00003 0.00007 0.00005 0.00434 D37 0.40806 0.00002 0.00110 0.00188 0.00298 0.41105 D38 2.39846 0.00001 0.00106 0.00198 0.00303 2.40150 D39 -1.53382 0.00002 0.00117 0.00206 0.00324 -1.53058 D40 -1.69685 0.00001 0.00124 0.00186 0.00310 -1.69375 D41 0.29356 0.00000 0.00120 0.00195 0.00315 0.29670 D42 2.64446 0.00001 0.00131 0.00204 0.00335 2.64780 D43 2.53383 -0.00001 0.00116 0.00163 0.00278 2.53662 D44 -1.75895 -0.00001 0.00112 0.00172 0.00283 -1.75612 D45 0.59195 -0.00001 0.00123 0.00180 0.00303 0.59498 D46 -0.40806 -0.00002 -0.00110 -0.00188 -0.00298 -0.41105 D47 -2.39846 -0.00001 -0.00106 -0.00198 -0.00304 -2.40150 D48 1.53382 -0.00002 -0.00117 -0.00206 -0.00324 1.53058 D49 1.69685 -0.00001 -0.00124 -0.00186 -0.00310 1.69375 D50 -0.29356 0.00000 -0.00120 -0.00195 -0.00315 -0.29670 D51 -2.64446 -0.00001 -0.00131 -0.00204 -0.00335 -2.64780 D52 -2.53383 0.00001 -0.00116 -0.00163 -0.00278 -2.53662 D53 1.75895 0.00001 -0.00112 -0.00172 -0.00283 1.75612 D54 -0.59195 0.00001 -0.00123 -0.00180 -0.00303 -0.59498 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009237 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-2.457216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758837 -0.703130 -0.171845 2 6 0 0.759228 0.703226 -0.169715 3 6 0 1.968008 1.400999 -0.143655 4 6 0 3.172986 0.698112 -0.132914 5 6 0 3.172597 -0.699469 -0.135032 6 6 0 1.967229 -1.401651 -0.147902 7 6 0 -0.603958 -1.346306 -0.190050 8 6 0 -0.603209 1.347212 -0.185969 9 1 0 1.968707 2.487755 -0.129779 10 1 0 4.113834 1.240844 -0.114691 11 1 0 4.113144 -1.242778 -0.118454 12 1 0 1.967323 -2.488444 -0.137319 13 1 0 -0.925451 -1.665893 -1.187111 14 1 0 -0.924524 1.669997 -1.182057 15 16 0 -1.743386 -0.000023 0.334996 16 8 0 -2.961931 0.001561 -0.486412 17 8 0 -1.828865 -0.002223 1.802726 18 1 0 -0.718577 2.174412 0.519828 19 1 0 -0.719787 -2.175577 0.513237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406358 0.000000 3 C 2.426983 1.395963 0.000000 4 C 2.791614 2.414043 1.395040 0.000000 5 C 2.414043 2.791614 2.421379 1.397583 0.000000 6 C 1.395963 2.426983 2.802653 2.421379 1.395040 7 C 1.507056 2.461559 3.763621 4.295138 3.831944 8 C 2.461559 1.507056 2.572127 3.831944 4.295138 9 H 3.412814 2.156148 1.086845 2.157110 3.407019 10 H 3.877926 3.397859 2.151990 1.086318 2.156654 11 H 3.397859 3.877926 3.404673 2.156654 1.086318 12 H 2.156148 3.412814 3.889448 3.407019 2.157110 13 H 2.189636 3.079930 4.343585 4.847374 4.339913 14 H 3.079930 2.189636 3.085024 4.339913 4.847374 15 S 2.648088 2.648088 3.995799 4.987689 4.987689 16 O 3.799955 3.799955 5.136167 6.184444 6.184444 17 O 3.329625 3.329625 4.491511 5.408852 5.408852 18 H 3.307781 2.196307 2.873346 4.213051 4.881524 19 H 2.196307 3.307781 4.521906 4.881524 4.213051 6 7 8 9 10 6 C 0.000000 7 C 2.572127 0.000000 8 C 3.763621 2.693521 0.000000 9 H 3.889448 4.617603 2.814027 0.000000 10 H 3.404673 5.381133 4.718781 2.481247 0.000000 11 H 2.151990 4.718781 5.381133 4.302978 2.483625 12 H 1.086845 2.814027 4.617603 4.976205 4.302978 13 H 3.085024 1.095274 3.191383 5.171740 5.915539 14 H 4.343585 3.191383 1.095274 3.185404 5.168026 15 S 3.995799 1.840230 1.840230 4.492737 6.004082 16 O 5.136167 2.732144 2.732144 5.533492 7.193084 17 O 4.491511 2.697798 2.697798 4.935191 6.366897 18 H 4.521906 3.593399 1.093490 2.782385 4.962496 19 H 2.873346 1.093490 3.593399 5.421082 5.952320 11 12 13 14 15 11 H 0.000000 12 H 2.481247 0.000000 13 H 5.168026 3.185404 0.000000 14 H 5.915539 5.171740 3.335895 0.000000 15 S 6.004082 4.492737 2.400198 2.400198 0.000000 16 O 7.193084 5.533493 2.723717 2.723717 1.469546 17 O 6.366897 4.935191 3.538797 3.538797 1.470218 18 H 5.952320 5.421082 4.207658 1.786970 2.410925 19 H 4.962496 2.782385 1.786970 4.207658 2.410925 16 17 18 19 16 O 0.000000 17 O 2.554213 0.000000 18 H 3.281225 2.759765 0.000000 19 H 3.281225 2.759765 4.349994 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 0.709164 -0.703179 -0.174374 2 6 0 0.709164 0.703179 -0.174374 3 6 0 1.909402 1.401326 -0.030391 4 6 0 3.107546 0.698791 0.100124 5 6 0 3.107546 -0.698791 0.100124 6 6 0 1.909402 -1.401326 -0.030391 7 6 0 -0.645121 -1.346760 -0.325803 8 6 0 -0.645121 1.346760 -0.325803 9 1 0 1.908592 2.488103 -0.018182 10 1 0 4.041950 1.241813 0.210144 11 1 0 4.041950 -1.241813 0.210144 12 1 0 1.908592 -2.488103 -0.018182 13 1 0 -0.866751 -1.667947 -1.349202 14 1 0 -0.866751 1.667947 -1.349202 15 16 0 -1.830917 0.000000 0.082332 16 8 0 -2.962583 0.000000 -0.855164 17 8 0 -2.060621 0.000000 1.534495 18 1 0 -0.829588 2.174997 0.363918 19 1 0 -0.829588 -2.174997 0.363918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008009 0.6678819 0.5983981 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 710.4686088867 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.245931768 A.U. after 8 cycles NFock= 8 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 -0.000006716 -0.000030453 -0.000002263 2 6 -0.000006702 0.000030463 -0.000002171 3 6 -0.000041772 0.000002642 -0.000000887 4 6 0.000028064 -0.000053090 0.000001954 5 6 0.000028093 0.000053067 0.000002114 6 6 -0.000041774 -0.000002614 -0.000000894 7 6 0.000016471 0.000029491 -0.000000823 8 6 0.000016456 -0.000029500 -0.000000913 9 1 0.000003435 0.000001210 0.000000220 10 1 -0.000000234 0.000007603 0.000000228 11 1 -0.000000238 -0.000007603 0.000000205 12 1 0.000003434 -0.000001213 0.000000216 13 1 0.000001771 -0.000013935 -0.000007485 14 1 0.000001780 0.000013957 -0.000007442 15 16 0.000016837 -0.000000029 0.000021233 16 8 -0.000035092 0.000000051 -0.000029132 17 8 -0.000000786 -0.000000026 0.000015235 18 1 0.000008489 0.000013580 0.000005322 19 1 0.000008482 -0.000013602 0.000005281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053090 RMS 0.000018368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045157 RMS 0.000008846 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.98D-07 DEPred=-2.46D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.53D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.01231 0.01446 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02147 Eigenvalues --- 0.03386 0.05171 0.05407 0.06497 0.06837 Eigenvalues --- 0.07473 0.07858 0.07932 0.08221 0.10123 Eigenvalues --- 0.10678 0.12632 0.14772 0.15951 0.15999 Eigenvalues --- 0.16000 0.17812 0.21999 0.22780 0.23570 Eigenvalues --- 0.24617 0.25864 0.26940 0.31859 0.32592 Eigenvalues --- 0.32602 0.32617 0.32811 0.33692 0.34877 Eigenvalues --- 0.34996 0.35003 0.35033 0.37254 0.39852 Eigenvalues --- 0.41734 0.45302 0.46111 0.47484 0.76341 Eigenvalues --- 0.97475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.53578816D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03579 0.07953 -0.19800 0.10075 -0.01807 Iteration 1 RMS(Cart)= 0.00049689 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.00001 0.00001 0.00001 0.00003 2.65766 R2 2.63799 -0.00001 0.00000 -0.00004 -0.00004 2.63795 R3 2.84792 -0.00002 -0.00003 -0.00004 -0.00007 2.84786 R4 2.63799 -0.00001 0.00000 -0.00004 -0.00004 2.63795 R5 2.84792 -0.00002 -0.00003 -0.00004 -0.00007 2.84786 R6 2.63624 0.00003 0.00006 0.00001 0.00008 2.63632 R7 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R8 2.64105 -0.00003 -0.00005 -0.00004 -0.00009 2.64096 R9 2.05284 0.00000 0.00002 -0.00001 0.00001 2.05285 R10 2.63624 0.00003 0.00006 0.00001 0.00008 2.63632 R11 2.05284 0.00000 0.00002 -0.00001 0.00001 2.05285 R12 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R13 2.06977 0.00001 0.00002 0.00001 0.00003 2.06979 R14 3.47753 0.00001 0.00006 0.00000 0.00005 3.47759 R15 2.06640 0.00001 0.00004 0.00000 0.00004 2.06644 R16 2.06977 0.00001 0.00002 0.00001 0.00003 2.06979 R17 3.47753 0.00001 0.00006 0.00000 0.00005 3.47759 R18 2.06640 0.00001 0.00004 0.00000 0.00004 2.06644 R19 2.77704 0.00005 0.00006 0.00002 0.00008 2.77712 R20 2.77831 0.00002 0.00003 0.00000 0.00004 2.77835 A1 2.09453 0.00000 -0.00002 0.00000 -0.00001 2.09452 A2 2.01202 0.00000 0.00005 0.00001 0.00007 2.01208 A3 2.17660 0.00000 -0.00004 -0.00001 -0.00005 2.17655 A4 2.09453 0.00000 -0.00002 0.00000 -0.00001 2.09452 A5 2.01202 0.00000 0.00005 0.00001 0.00007 2.01208 A6 2.17660 0.00000 -0.00004 -0.00001 -0.00005 2.17655 A7 2.09005 0.00001 0.00003 -0.00001 0.00003 2.09008 A8 2.09509 0.00000 -0.00001 0.00003 0.00002 2.09511 A9 2.09804 -0.00001 -0.00003 -0.00002 -0.00005 2.09799 A10 2.09855 0.00000 -0.00002 0.00000 -0.00001 2.09854 A11 2.09035 -0.00001 0.00000 -0.00005 -0.00006 2.09030 A12 2.09425 0.00001 0.00002 0.00005 0.00007 2.09432 A13 2.09855 0.00000 -0.00002 0.00000 -0.00001 2.09854 A14 2.09425 0.00001 0.00002 0.00005 0.00007 2.09432 A15 2.09035 -0.00001 0.00000 -0.00005 -0.00006 2.09030 A16 2.09005 0.00001 0.00003 -0.00001 0.00003 2.09008 A17 2.09509 0.00000 -0.00001 0.00003 0.00002 2.09511 A18 2.09804 -0.00001 -0.00003 -0.00002 -0.00005 2.09799 A19 1.98336 0.00000 -0.00003 0.00004 0.00001 1.98336 A20 1.81753 0.00000 0.00010 0.00001 0.00011 1.81764 A21 1.99508 -0.00001 -0.00017 0.00001 -0.00016 1.99493 A22 1.86654 0.00001 0.00007 0.00005 0.00012 1.86666 A23 1.91040 0.00000 0.00000 -0.00005 -0.00005 1.91034 A24 1.88149 0.00001 0.00006 -0.00006 0.00000 1.88149 A25 1.98336 0.00000 -0.00003 0.00004 0.00001 1.98336 A26 1.81753 0.00000 0.00010 0.00001 0.00011 1.81764 A27 1.99508 -0.00001 -0.00017 0.00001 -0.00016 1.99493 A28 1.86654 0.00001 0.00007 0.00005 0.00012 1.86666 A29 1.91040 0.00000 0.00000 -0.00005 -0.00005 1.91034 A30 1.88149 0.00001 0.00006 -0.00006 0.00000 1.88149 A31 1.64205 -0.00001 0.00008 0.00002 0.00010 1.64214 A32 1.93342 0.00000 -0.00001 -0.00006 -0.00007 1.93336 A33 1.89625 0.00000 0.00001 0.00000 0.00001 1.89626 A34 1.93342 0.00000 -0.00001 -0.00006 -0.00007 1.93336 A35 1.89625 0.00000 0.00001 0.00000 0.00001 1.89626 A36 2.10575 0.00000 -0.00006 0.00009 0.00004 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13355 0.00000 -0.00002 0.00005 0.00003 -3.13353 D3 3.13355 0.00000 0.00002 -0.00005 -0.00003 3.13353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01084 0.00000 0.00005 -0.00004 0.00001 -0.01082 D6 3.12861 0.00000 0.00000 0.00000 0.00001 3.12861 D7 3.13960 0.00000 0.00003 0.00001 0.00004 3.13964 D8 -0.00414 0.00000 -0.00002 0.00006 0.00003 -0.00411 D9 1.71864 0.00001 0.00060 0.00015 0.00075 1.71939 D10 -0.30588 0.00000 0.00047 0.00007 0.00054 -0.30535 D11 -2.35436 -0.00001 0.00042 0.00013 0.00055 -2.35381 D12 -1.43142 0.00001 0.00062 0.00010 0.00073 -1.43070 D13 2.82724 0.00000 0.00049 0.00002 0.00051 2.82775 D14 0.77877 -0.00001 0.00045 0.00007 0.00052 0.77929 D15 0.01084 0.00000 -0.00005 0.00004 -0.00001 0.01082 D16 -3.12861 0.00000 0.00000 0.00000 -0.00001 -3.12861 D17 -3.13960 0.00000 -0.00003 -0.00001 -0.00004 -3.13964 D18 0.00414 0.00000 0.00002 -0.00006 -0.00003 0.00411 D19 -1.71864 -0.00001 -0.00060 -0.00015 -0.00075 -1.71939 D20 0.30588 0.00000 -0.00047 -0.00007 -0.00054 0.30535 D21 2.35436 0.00001 -0.00042 -0.00013 -0.00055 2.35381 D22 1.43142 -0.00001 -0.00062 -0.00010 -0.00073 1.43070 D23 -2.82724 0.00000 -0.00049 -0.00002 -0.00051 -2.82775 D24 -0.77877 0.00001 -0.00045 -0.00007 -0.00052 -0.77929 D25 -0.01086 0.00000 0.00005 -0.00004 0.00001 -0.01085 D26 3.13941 0.00000 0.00003 -0.00003 0.00000 3.13941 D27 3.12858 0.00000 0.00000 0.00000 0.00001 3.12858 D28 -0.00434 0.00000 -0.00002 0.00001 -0.00001 -0.00434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13289 0.00000 -0.00003 0.00001 -0.00002 -3.13291 D31 3.13289 0.00000 0.00003 -0.00001 0.00002 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01086 0.00000 -0.00005 0.00004 -0.00001 0.01085 D34 -3.12858 0.00000 0.00000 0.00000 -0.00001 -3.12858 D35 -3.13941 0.00000 -0.00003 0.00003 0.00000 -3.13941 D36 0.00434 0.00000 0.00002 -0.00001 0.00001 0.00434 D37 0.41105 0.00000 -0.00063 -0.00010 -0.00073 0.41031 D38 2.40150 0.00000 -0.00061 -0.00017 -0.00078 2.40072 D39 -1.53058 0.00000 -0.00068 -0.00010 -0.00078 -1.53136 D40 -1.69375 0.00000 -0.00069 -0.00017 -0.00085 -1.69460 D41 0.29670 0.00000 -0.00066 -0.00024 -0.00090 0.29580 D42 2.64780 0.00000 -0.00073 -0.00017 -0.00090 2.64690 D43 2.53662 0.00000 -0.00075 -0.00010 -0.00086 2.53576 D44 -1.75612 0.00000 -0.00073 -0.00018 -0.00090 -1.75702 D45 0.59498 0.00000 -0.00080 -0.00010 -0.00090 0.59408 D46 -0.41105 0.00000 0.00063 0.00010 0.00073 -0.41031 D47 -2.40150 0.00000 0.00061 0.00017 0.00078 -2.40072 D48 1.53058 0.00000 0.00068 0.00010 0.00078 1.53136 D49 1.69375 0.00000 0.00069 0.00017 0.00085 1.69460 D50 -0.29670 0.00000 0.00066 0.00024 0.00090 -0.29580 D51 -2.64780 0.00000 0.00073 0.00017 0.00090 -2.64690 D52 -2.53662 0.00000 0.00075 0.00010 0.00086 -2.53576 D53 1.75612 0.00000 0.00073 0.00018 0.00090 1.75702 D54 -0.59498 0.00000 0.00080 0.00010 0.00090 -0.59408 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002345 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.515473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758830 -0.703137 -0.171737 2 6 0 0.759220 0.703233 -0.169606 3 6 0 1.967994 1.400978 -0.143730 4 6 0 3.173019 0.698088 -0.133157 5 6 0 3.172630 -0.699445 -0.135274 6 6 0 1.967215 -1.401629 -0.147976 7 6 0 -0.603895 -1.346388 -0.189699 8 6 0 -0.603146 1.347292 -0.185618 9 1 0 1.968732 2.487737 -0.129859 10 1 0 4.113835 1.240891 -0.115080 11 1 0 4.113145 -1.242823 -0.118843 12 1 0 1.967349 -2.488426 -0.137398 13 1 0 -0.925237 -1.666681 -1.186598 14 1 0 -0.924309 1.670783 -1.181542 15 16 0 -1.743605 -0.000022 0.334623 16 8 0 -2.961615 0.001562 -0.487653 17 8 0 -1.830050 -0.002222 1.802317 18 1 0 -0.718348 2.174143 0.520650 19 1 0 -0.719557 -2.175311 0.514060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406372 0.000000 3 C 2.426966 1.395941 0.000000 4 C 2.791636 2.414079 1.395081 0.000000 5 C 2.414079 2.791636 2.421363 1.397536 0.000000 6 C 1.395941 2.426966 2.802610 2.421363 1.395081 7 C 1.507021 2.461591 3.763608 4.295132 3.831924 8 C 2.461591 1.507021 2.572042 3.831924 4.295132 9 H 3.412814 2.156143 1.086848 2.157118 3.406983 10 H 3.877953 3.397866 2.151995 1.086323 2.156660 11 H 3.397866 3.877953 3.404699 2.156660 1.086323 12 H 2.156143 3.412814 3.889409 3.406983 2.157118 13 H 2.189621 3.080286 4.343833 4.847429 4.339740 14 H 3.080286 2.189621 3.084682 4.339740 4.847429 15 S 2.648198 2.648198 3.995947 4.987922 4.987922 16 O 3.799751 3.799751 5.135921 6.184217 6.184217 17 O 3.330235 3.330235 4.492349 5.409916 5.409916 18 H 3.307597 2.196187 2.873259 4.212949 4.881338 19 H 2.196187 3.307597 4.521665 4.881338 4.212949 6 7 8 9 10 6 C 0.000000 7 C 2.572042 0.000000 8 C 3.763608 2.693683 0.000000 9 H 3.889409 4.617630 2.813945 0.000000 10 H 3.404699 5.381130 4.718709 2.481191 0.000000 11 H 2.151995 4.718709 5.381130 4.302988 2.483717 12 H 1.086848 2.813945 4.617630 4.976169 4.302988 13 H 3.084682 1.095288 3.192137 5.172132 5.915604 14 H 4.343833 3.192137 1.095288 3.184829 5.167693 15 S 3.995947 1.840259 1.840259 4.492899 6.004307 16 O 5.135921 2.732139 2.732139 5.533299 7.192825 17 O 4.492349 2.697844 2.697844 4.935985 6.368007 18 H 4.521665 3.593304 1.093512 2.782427 4.962369 19 H 2.873259 1.093512 3.593304 5.420844 5.952137 11 12 13 14 15 11 H 0.000000 12 H 2.481191 0.000000 13 H 5.167693 3.184829 0.000000 14 H 5.915604 5.172132 3.337468 0.000000 15 S 6.004307 4.492899 2.400332 2.400332 0.000000 16 O 7.192825 5.533299 2.723673 2.723673 1.469588 17 O 6.368007 4.935985 3.538746 3.538746 1.470239 18 H 5.952137 5.420844 4.208257 1.786966 2.410965 19 H 4.962369 2.782427 1.786966 4.208257 2.410965 16 17 18 19 16 O 0.000000 17 O 2.554293 0.000000 18 H 3.281620 2.759550 0.000000 19 H 3.281620 2.759550 4.349460 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 0.709219 -0.703186 -0.174107 2 6 0 0.709219 0.703186 -0.174107 3 6 0 1.909475 1.401305 -0.030351 4 6 0 3.107687 0.698768 0.099956 5 6 0 3.107687 -0.698768 0.099956 6 6 0 1.909475 -1.401305 -0.030351 7 6 0 -0.645026 -1.346841 -0.325236 8 6 0 -0.645026 1.346841 -0.325236 9 1 0 1.908705 2.488085 -0.018143 10 1 0 4.042077 1.241859 0.209791 11 1 0 4.042077 -1.241859 0.209791 12 1 0 1.908705 -2.488085 -0.018143 13 1 0 -0.866559 -1.668734 -1.348448 14 1 0 -0.866559 1.668734 -1.348448 15 16 0 -1.831015 0.000000 0.082196 16 8 0 -2.962098 0.000000 -0.856067 17 8 0 -2.061622 0.000000 1.534237 18 1 0 -0.829347 2.174730 0.364978 19 1 0 -0.829347 -2.174730 0.364978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007647 0.6678324 0.5983516 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 710.4555682262 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000041 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) = -858.245931797 A.U. after 7 cycles NFock= 7 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 -0.000000535 -0.000006775 0.000000869 2 6 -0.000000531 0.000006772 0.000000890 3 6 -0.000006215 0.000000325 -0.000000701 4 6 0.000005580 -0.000008362 0.000000696 5 6 0.000005585 0.000008357 0.000000721 6 6 -0.000006215 -0.000000319 -0.000000702 7 6 0.000006873 0.000001443 -0.000000710 8 6 0.000006873 -0.000001444 -0.000000714 9 1 0.000001063 -0.000000362 0.000000188 10 1 -0.000000594 0.000001692 0.000000564 11 1 -0.000000595 -0.000001693 0.000000559 12 1 0.000001063 0.000000361 0.000000189 13 1 -0.000001470 -0.000001343 0.000001674 14 1 -0.000001469 0.000001339 0.000001678 15 16 -0.000006109 -0.000000004 0.000002616 16 8 -0.000001479 -0.000000002 0.000001694 17 8 0.000000934 0.000000012 -0.000007598 18 1 -0.000001378 0.000001752 -0.000000954 19 1 -0.000001380 -0.000001749 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008362 RMS 0.000003292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007319 RMS 0.000001520 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.86D-08 DEPred=-2.52D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.19D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.01231 0.01442 0.01625 0.02084 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02145 Eigenvalues --- 0.03386 0.05057 0.05299 0.06497 0.06870 Eigenvalues --- 0.07474 0.07933 0.07980 0.08222 0.10177 Eigenvalues --- 0.10569 0.12633 0.14405 0.15829 0.15999 Eigenvalues --- 0.16000 0.17694 0.21999 0.22703 0.23572 Eigenvalues --- 0.24617 0.25699 0.26942 0.31860 0.32541 Eigenvalues --- 0.32602 0.32617 0.32744 0.33738 0.34877 Eigenvalues --- 0.34973 0.34996 0.35014 0.35157 0.39794 Eigenvalues --- 0.41734 0.45233 0.46111 0.47094 0.78916 Eigenvalues --- 0.97067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.91857941D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03793 -0.02266 -0.01701 0.00176 -0.00003 Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 0.00000 0.00000 0.00001 0.00001 2.65767 R2 2.63795 0.00000 0.00000 0.00000 0.00000 2.63794 R3 2.84786 0.00000 -0.00001 0.00000 -0.00001 2.84785 R4 2.63795 0.00000 0.00000 0.00000 0.00000 2.63794 R5 2.84786 0.00000 -0.00001 0.00000 -0.00001 2.84785 R6 2.63632 0.00001 0.00000 0.00001 0.00001 2.63634 R7 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64096 0.00000 0.00000 -0.00001 -0.00001 2.64095 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63632 0.00001 0.00000 0.00001 0.00001 2.63634 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R14 3.47759 0.00000 0.00000 0.00001 0.00002 3.47760 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R17 3.47759 0.00000 0.00000 0.00001 0.00002 3.47760 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R20 2.77835 -0.00001 0.00000 -0.00001 -0.00001 2.77834 A1 2.09452 0.00000 0.00000 0.00000 -0.00001 2.09451 A2 2.01208 0.00000 0.00000 0.00000 0.00000 2.01208 A3 2.17655 0.00000 0.00000 0.00000 0.00001 2.17656 A4 2.09452 0.00000 0.00000 0.00000 -0.00001 2.09451 A5 2.01208 0.00000 0.00000 0.00000 0.00000 2.01208 A6 2.17655 0.00000 0.00000 0.00000 0.00001 2.17656 A7 2.09008 0.00000 0.00000 0.00001 0.00001 2.09009 A8 2.09511 0.00000 0.00000 0.00000 0.00000 2.09512 A9 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A10 2.09854 0.00000 0.00000 0.00000 0.00000 2.09853 A11 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09028 A12 2.09432 0.00000 0.00000 0.00001 0.00002 2.09434 A13 2.09854 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09432 0.00000 0.00000 0.00001 0.00002 2.09434 A15 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09028 A16 2.09008 0.00000 0.00000 0.00001 0.00001 2.09009 A17 2.09511 0.00000 0.00000 0.00000 0.00000 2.09512 A18 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A19 1.98336 0.00000 0.00000 0.00002 0.00002 1.98338 A20 1.81764 0.00000 0.00000 0.00000 0.00000 1.81764 A21 1.99493 0.00000 -0.00001 0.00001 0.00001 1.99493 A22 1.86666 0.00000 0.00001 -0.00001 0.00000 1.86666 A23 1.91034 0.00000 -0.00001 -0.00001 -0.00002 1.91032 A24 1.88149 0.00000 0.00000 0.00000 0.00000 1.88150 A25 1.98336 0.00000 0.00000 0.00002 0.00002 1.98338 A26 1.81764 0.00000 0.00000 0.00000 0.00000 1.81764 A27 1.99493 0.00000 -0.00001 0.00001 0.00001 1.99493 A28 1.86666 0.00000 0.00001 -0.00001 0.00000 1.86666 A29 1.91034 0.00000 -0.00001 -0.00001 -0.00002 1.91032 A30 1.88149 0.00000 0.00000 0.00000 0.00000 1.88150 A31 1.64214 0.00000 -0.00001 0.00000 -0.00001 1.64213 A32 1.93336 0.00000 0.00000 0.00002 0.00002 1.93338 A33 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89624 A34 1.93336 0.00000 0.00000 0.00002 0.00002 1.93338 A35 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89624 A36 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D3 3.13353 0.00000 0.00000 0.00000 0.00000 3.13352 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01082 0.00000 0.00000 0.00001 0.00001 -0.01081 D6 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D7 3.13964 0.00000 0.00000 0.00002 0.00002 3.13966 D8 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D9 1.71939 0.00000 0.00000 -0.00001 -0.00001 1.71938 D10 -0.30535 0.00000 -0.00001 0.00000 -0.00002 -0.30536 D11 -2.35381 0.00000 -0.00002 -0.00001 -0.00002 -2.35383 D12 -1.43070 0.00000 0.00000 -0.00001 -0.00002 -1.43071 D13 2.82775 0.00000 -0.00002 0.00000 -0.00002 2.82773 D14 0.77929 0.00000 -0.00002 -0.00001 -0.00003 0.77926 D15 0.01082 0.00000 0.00000 -0.00001 -0.00001 0.01081 D16 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861 D17 -3.13964 0.00000 0.00000 -0.00002 -0.00002 -3.13966 D18 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D19 -1.71939 0.00000 0.00000 0.00001 0.00001 -1.71938 D20 0.30535 0.00000 0.00001 0.00000 0.00002 0.30536 D21 2.35381 0.00000 0.00002 0.00001 0.00002 2.35383 D22 1.43070 0.00000 0.00000 0.00001 0.00002 1.43071 D23 -2.82775 0.00000 0.00002 0.00000 0.00002 -2.82773 D24 -0.77929 0.00000 0.00002 0.00001 0.00003 -0.77926 D25 -0.01085 0.00000 0.00000 0.00001 0.00001 -0.01084 D26 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D27 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D28 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D31 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01085 0.00000 0.00000 -0.00001 -0.00001 0.01084 D34 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D35 -3.13941 0.00000 0.00000 -0.00001 -0.00001 -3.13942 D36 0.00434 0.00000 0.00000 0.00000 0.00000 0.00435 D37 0.41031 0.00000 0.00002 0.00000 0.00002 0.41033 D38 2.40072 0.00000 0.00002 0.00003 0.00004 2.40077 D39 -1.53136 0.00000 0.00002 0.00002 0.00004 -1.53132 D40 -1.69460 0.00000 0.00001 -0.00001 0.00000 -1.69460 D41 0.29580 0.00000 0.00001 0.00002 0.00003 0.29583 D42 2.64690 0.00000 0.00002 0.00001 0.00002 2.64693 D43 2.53576 0.00000 0.00001 0.00002 0.00003 2.53579 D44 -1.75702 0.00000 0.00001 0.00004 0.00005 -1.75697 D45 0.59408 0.00000 0.00002 0.00003 0.00005 0.59413 D46 -0.41031 0.00000 -0.00002 0.00000 -0.00002 -0.41033 D47 -2.40072 0.00000 -0.00002 -0.00003 -0.00004 -2.40077 D48 1.53136 0.00000 -0.00002 -0.00002 -0.00004 1.53132 D49 1.69460 0.00000 -0.00001 0.00001 0.00000 1.69460 D50 -0.29580 0.00000 -0.00001 -0.00002 -0.00003 -0.29583 D51 -2.64690 0.00000 -0.00002 -0.00001 -0.00002 -2.64693 D52 -2.53576 0.00000 -0.00001 -0.00002 -0.00003 -2.53579 D53 1.75702 0.00000 -0.00001 -0.00004 -0.00005 1.75697 D54 -0.59408 0.00000 -0.00002 -0.00003 -0.00005 -0.59413 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-6.225841D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,8) 1.507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8403 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8403 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4696 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0071 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.2839 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0071 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.2839 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7072 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7528 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0412 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2059 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2373 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7652 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9957 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2373 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9957 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7652 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7528 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0412 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2059 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6383 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.1431 -DE/DX = 0.0 ! ! A21 A(1,7,19) 114.301 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.952 -DE/DX = 0.0 ! ! A23 A(13,7,19) 109.4547 -DE/DX = 0.0 ! ! A24 A(15,7,19) 107.8016 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6383 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.1431 -DE/DX = 0.0 ! ! A27 A(2,8,18) 114.301 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.952 -DE/DX = 0.0 ! ! A29 A(14,8,18) 109.4547 -DE/DX = 0.0 ! ! A30 A(15,8,18) 107.8016 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.0878 -DE/DX = 0.0 ! ! A32 A(7,15,16) 110.7731 -DE/DX = 0.0 ! ! A33 A(7,15,17) 108.6474 -DE/DX = 0.0 ! ! A34 A(8,15,16) 110.7731 -DE/DX = 0.0 ! ! A35 A(8,15,17) 108.6474 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6525 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5378 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6202 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2562 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8881 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2354 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.514 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.495 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -134.8633 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.9728 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0182 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 44.6499 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6202 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2562 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8881 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.2354 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.514 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.495 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 134.8633 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.9728 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0182 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -44.6499 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6216 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8749 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2546 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2489 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5024 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5024 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6216 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2546 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8749 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2489 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.5092 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 137.5512 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -87.7407 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.0937 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 16.9482 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 151.6564 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 145.2884 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -100.6697 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 34.0384 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.5092 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -137.5512 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 87.7407 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.0937 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -16.9482 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -151.6564 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -145.2884 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 100.6697 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -34.0384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758830 -0.703137 -0.171737 2 6 0 0.759220 0.703233 -0.169606 3 6 0 1.967994 1.400978 -0.143730 4 6 0 3.173019 0.698088 -0.133157 5 6 0 3.172630 -0.699445 -0.135274 6 6 0 1.967215 -1.401629 -0.147976 7 6 0 -0.603895 -1.346388 -0.189699 8 6 0 -0.603146 1.347292 -0.185618 9 1 0 1.968732 2.487737 -0.129859 10 1 0 4.113835 1.240891 -0.115080 11 1 0 4.113145 -1.242823 -0.118843 12 1 0 1.967349 -2.488426 -0.137398 13 1 0 -0.925237 -1.666681 -1.186598 14 1 0 -0.924309 1.670783 -1.181542 15 16 0 -1.743605 -0.000022 0.334623 16 8 0 -2.961615 0.001562 -0.487653 17 8 0 -1.830050 -0.002222 1.802317 18 1 0 -0.718348 2.174143 0.520650 19 1 0 -0.719557 -2.175311 0.514060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406372 0.000000 3 C 2.426966 1.395941 0.000000 4 C 2.791636 2.414079 1.395081 0.000000 5 C 2.414079 2.791636 2.421363 1.397536 0.000000 6 C 1.395941 2.426966 2.802610 2.421363 1.395081 7 C 1.507021 2.461591 3.763608 4.295132 3.831924 8 C 2.461591 1.507021 2.572042 3.831924 4.295132 9 H 3.412814 2.156143 1.086848 2.157118 3.406983 10 H 3.877953 3.397866 2.151995 1.086323 2.156660 11 H 3.397866 3.877953 3.404699 2.156660 1.086323 12 H 2.156143 3.412814 3.889409 3.406983 2.157118 13 H 2.189621 3.080286 4.343833 4.847429 4.339740 14 H 3.080286 2.189621 3.084682 4.339740 4.847429 15 S 2.648198 2.648198 3.995947 4.987922 4.987922 16 O 3.799751 3.799751 5.135921 6.184217 6.184217 17 O 3.330235 3.330235 4.492349 5.409916 5.409916 18 H 3.307597 2.196187 2.873259 4.212949 4.881338 19 H 2.196187 3.307597 4.521665 4.881338 4.212949 6 7 8 9 10 6 C 0.000000 7 C 2.572042 0.000000 8 C 3.763608 2.693683 0.000000 9 H 3.889409 4.617630 2.813945 0.000000 10 H 3.404699 5.381130 4.718709 2.481191 0.000000 11 H 2.151995 4.718709 5.381130 4.302988 2.483717 12 H 1.086848 2.813945 4.617630 4.976169 4.302988 13 H 3.084682 1.095288 3.192137 5.172132 5.915604 14 H 4.343833 3.192137 1.095288 3.184829 5.167693 15 S 3.995947 1.840259 1.840259 4.492899 6.004307 16 O 5.135921 2.732139 2.732139 5.533299 7.192825 17 O 4.492349 2.697844 2.697844 4.935985 6.368007 18 H 4.521665 3.593304 1.093512 2.782427 4.962369 19 H 2.873259 1.093512 3.593304 5.420844 5.952137 11 12 13 14 15 11 H 0.000000 12 H 2.481191 0.000000 13 H 5.167693 3.184829 0.000000 14 H 5.915604 5.172132 3.337468 0.000000 15 S 6.004307 4.492899 2.400332 2.400332 0.000000 16 O 7.192825 5.533299 2.723673 2.723673 1.469588 17 O 6.368007 4.935985 3.538746 3.538746 1.470239 18 H 5.952137 5.420844 4.208257 1.786966 2.410965 19 H 4.962369 2.782427 1.786966 4.208257 2.410965 16 17 18 19 16 O 0.000000 17 O 2.554293 0.000000 18 H 3.281620 2.759550 0.000000 19 H 3.281620 2.759550 4.349460 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 0.709219 -0.703186 -0.174107 2 6 0 0.709219 0.703186 -0.174107 3 6 0 1.909475 1.401305 -0.030351 4 6 0 3.107687 0.698768 0.099956 5 6 0 3.107687 -0.698768 0.099956 6 6 0 1.909475 -1.401305 -0.030351 7 6 0 -0.645026 -1.346841 -0.325236 8 6 0 -0.645026 1.346841 -0.325236 9 1 0 1.908705 2.488085 -0.018143 10 1 0 4.042077 1.241859 0.209791 11 1 0 4.042077 -1.241859 0.209791 12 1 0 1.908705 -2.488085 -0.018143 13 1 0 -0.866559 -1.668734 -1.348448 14 1 0 -0.866559 1.668734 -1.348448 15 16 0 -1.831015 0.000000 0.082196 16 8 0 -2.962098 0.000000 -0.856067 17 8 0 -2.061622 0.000000 1.534237 18 1 0 -0.829347 2.174730 0.364978 19 1 0 -0.829347 -2.174730 0.364978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007647 0.6678324 0.5983516 ********************************************************************** 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 -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22445 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60430 -0.60363 Alpha occ. eigenvalues -- -0.52902 -0.49751 -0.49337 -0.48295 -0.46547 Alpha occ. eigenvalues -- -0.45038 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32328 -0.31128 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02316 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08928 0.09562 0.09974 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17208 0.18821 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31824 0.36238 0.40717 0.42896 0.47511 Alpha virt. eigenvalues -- 0.47835 0.48745 0.49817 0.50118 0.51487 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56929 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60506 0.61417 0.62689 Alpha virt. eigenvalues -- 0.66373 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79269 0.81318 0.81798 0.81931 0.83887 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86189 0.86338 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93412 0.93796 0.94813 0.95282 Alpha virt. eigenvalues -- 0.98667 1.01053 1.03304 1.05498 1.06982 Alpha virt. eigenvalues -- 1.08544 1.12501 1.13936 1.15119 1.18578 Alpha virt. eigenvalues -- 1.19232 1.21225 1.21668 1.22639 1.37002 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45547 1.46083 Alpha virt. eigenvalues -- 1.48277 1.48511 1.56870 1.64610 1.68948 Alpha virt. eigenvalues -- 1.74311 1.78200 1.78623 1.79734 1.81469 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83569 1.87079 1.87754 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90798 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03864 2.05773 2.06213 2.07085 2.10596 Alpha virt. eigenvalues -- 2.13058 2.14752 2.16629 2.20001 2.21372 Alpha virt. eigenvalues -- 2.24834 2.25895 2.29883 2.31067 2.31796 Alpha virt. eigenvalues -- 2.36675 2.40850 2.45342 2.57608 2.62670 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76662 Alpha virt. eigenvalues -- 2.76965 2.83565 2.91474 3.07114 3.39117 Alpha virt. eigenvalues -- 3.85643 3.92705 3.98207 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16195 4.20363 4.29582 4.37399 4.39024 Alpha virt. eigenvalues -- 4.70035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 1 1 C 1S 0.00001 0.00002 -0.00003 0.00914 0.00867 2 2S 0.00003 0.00005 -0.00011 0.00029 0.00040 3 2PX 0.00003 -0.00004 0.00006 0.00015 0.00010 4 2PY -0.00001 0.00003 -0.00002 0.00007 0.00015 5 2PZ 0.00000 0.00003 -0.00002 0.00010 0.00000 6 3S -0.00060 -0.00003 0.00032 0.00312 0.00327 7 3PX 0.00007 0.00032 -0.00053 -0.00265 -0.00156 8 3PY 0.00022 -0.00020 0.00007 -0.00092 -0.00232 9 3PZ -0.00002 0.00000 0.00000 -0.00050 -0.00015 10 4XX -0.00001 0.00003 -0.00004 -0.00023 -0.00033 11 4YY 0.00001 0.00003 -0.00004 -0.00014 -0.00031 12 4ZZ 0.00000 0.00003 -0.00006 -0.00018 -0.00013 13 4XY -0.00001 0.00000 0.00002 -0.00007 -0.00013 14 4XZ -0.00001 -0.00001 -0.00001 0.00001 -0.00002 15 4YZ 0.00001 -0.00001 0.00003 -0.00003 0.00000 16 2 C 1S 0.00001 0.00002 -0.00003 0.00914 -0.00866 17 2S 0.00003 0.00005 -0.00011 0.00029 -0.00040 18 2PX 0.00003 -0.00004 0.00006 0.00015 -0.00010 19 2PY 0.00001 -0.00003 0.00002 -0.00007 0.00015 20 2PZ 0.00000 0.00003 -0.00002 0.00010 0.00000 21 3S -0.00060 -0.00003 0.00032 0.00312 -0.00327 22 3PX 0.00007 0.00032 -0.00053 -0.00265 0.00156 23 3PY -0.00022 0.00020 -0.00007 0.00092 -0.00232 24 3PZ -0.00002 0.00000 0.00000 -0.00050 0.00015 25 4XX -0.00001 0.00003 -0.00004 -0.00023 0.00033 26 4YY 0.00001 0.00003 -0.00004 -0.00014 0.00031 27 4ZZ 0.00000 0.00003 -0.00006 -0.00018 0.00013 28 4XY 0.00001 0.00000 -0.00002 0.00007 -0.00013 29 4XZ -0.00001 -0.00001 -0.00001 0.00001 0.00002 30 4YZ -0.00001 0.00001 -0.00003 0.00003 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00004 -0.00010 32 2S -0.00002 0.00001 -0.00002 -0.00012 -0.00012 33 2PX 0.00000 0.00003 -0.00002 0.00004 -0.00004 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 35 2PZ 0.00001 -0.00001 0.00001 -0.00002 -0.00001 36 3S 0.00021 -0.00034 0.00031 0.00074 0.00189 37 3PX -0.00023 -0.00011 -0.00004 -0.00020 -0.00026 38 3PY -0.00002 0.00017 -0.00020 -0.00077 -0.00059 39 3PZ -0.00003 0.00004 -0.00007 0.00010 0.00001 40 4XX 0.00000 -0.00002 0.00001 -0.00004 0.00004 41 4YY -0.00001 0.00000 0.00001 0.00005 -0.00006 42 4ZZ -0.00001 -0.00001 0.00000 -0.00008 -0.00002 43 4XY 0.00001 0.00001 0.00001 0.00004 -0.00005 44 4XZ 0.00000 -0.00001 0.00001 -0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00005 47 2S 0.00000 -0.00001 0.00000 -0.00009 0.00015 48 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0.004235 0.000621 4 C -0.000135 0.006915 -0.042715 0.358329 -0.040511 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040511 0.358329 -0.042715 6 C -0.057940 0.013602 0.000621 0.004235 -0.038686 0.356702 7 C 5.804161 -0.111788 -0.000196 0.000009 -0.000180 -0.008380 8 C -0.111788 5.804161 -0.008380 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008380 0.588677 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581823 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581823 -0.005079 12 H -0.008380 -0.000196 0.000019 -0.000179 -0.005079 0.588677 13 H 0.329676 0.000913 0.000002 0.000000 0.000001 0.000385 14 H 0.000913 0.329676 0.000385 0.000001 0.000000 0.000002 15 S 0.142018 0.142018 0.000126 0.000002 0.000002 0.000126 16 O -0.049698 -0.049698 0.000000 0.000000 0.000000 0.000000 17 O -0.053027 -0.053027 -0.000002 0.000000 0.000000 -0.000002 18 H 0.003362 0.344107 0.002090 -0.000004 0.000000 0.000002 19 H 0.344107 0.003362 0.000002 0.000000 -0.000004 0.002090 13 14 15 16 17 18 1 C -0.025079 -0.002317 -0.019223 0.001388 -0.000854 0.000118 2 C -0.002317 -0.025079 -0.019223 0.001388 -0.000854 -0.018894 3 C -0.000221 -0.002734 -0.001688 -0.000034 -0.000176 -0.002380 4 C 0.000030 -0.000058 -0.000149 0.000000 0.000002 0.000056 5 C -0.000058 0.000030 -0.000149 0.000000 0.000002 0.000029 6 C -0.002734 -0.000221 -0.001688 -0.000034 -0.000176 -0.000236 7 C 0.329676 0.000913 0.142018 -0.049698 -0.053027 0.003362 8 C 0.000913 0.329676 0.142018 -0.049698 -0.053027 0.344107 9 H 0.000002 0.000385 0.000126 0.000000 -0.000002 0.002090 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 -0.000004 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 12 H 0.000385 0.000002 0.000126 0.000000 -0.000002 0.000002 13 H 0.512669 0.000646 -0.007664 0.001481 0.001577 -0.000122 14 H 0.000646 0.512669 -0.007664 0.001481 0.001577 -0.024452 15 S -0.007664 -0.007664 13.792252 0.437215 0.448017 -0.014151 16 O 0.001481 0.001481 0.437215 8.219988 -0.043591 0.000637 17 O 0.001577 0.001577 0.448017 -0.043591 8.218191 0.001143 18 H -0.000122 -0.024452 -0.014151 0.000637 0.001143 0.492231 19 H -0.024452 -0.000122 -0.014151 0.000637 0.001143 0.000000 19 1 C -0.018894 2 C 0.000118 3 C -0.000236 4 C 0.000029 5 C 0.000056 6 C -0.002380 7 C 0.344107 8 C 0.003362 9 H 0.000002 10 H 0.000000 11 H -0.000004 12 H 0.002090 13 H -0.024452 14 H -0.000122 15 S -0.014151 16 O 0.000637 17 O 0.001143 18 H 0.000000 19 H 0.492231 Mulliken charges: 1 1 C 0.126917 2 C 0.126917 3 C -0.178291 4 C -0.127610 5 C -0.127610 6 C -0.178291 7 C -0.574508 8 C -0.574508 9 H 0.139567 10 H 0.140757 11 H 0.140757 12 H 0.139567 13 H 0.215268 14 H 0.215268 15 S 1.123978 16 O -0.521160 17 O -0.519942 18 H 0.216463 19 H 0.216463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126917 2 C 0.126917 3 C -0.038724 4 C 0.013146 5 C 0.013146 6 C -0.038724 7 C -0.142777 8 C -0.142777 15 S 1.123978 16 O -0.521160 17 O -0.519942 Electronic spatial extent (au): = 1908.0733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9874 Y= 0.0000 Z= -1.5066 Tot= 5.2100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1489 YY= -59.5830 ZZ= -76.3917 XY= 0.0000 XZ= 2.0462 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4410 YY= 12.1249 ZZ= -4.6839 XY= 0.0000 XZ= 2.0462 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.1258 YYY= 0.0000 ZZZ= -6.1875 XYY= -5.5024 XXY= 0.0000 XXZ= 7.2405 XZZ= -2.8196 YZZ= 0.0000 YYZ= 1.0763 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6333 YYYY= -438.9838 ZZZZ= -206.4184 XXXY= 0.0000 XXXZ= -6.3468 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.8963 ZZZY= 0.0000 XXYY= -347.0902 XXZZ= -378.5807 YYZZ= -112.8979 XXYZ= 0.0000 YYXZ= 0.9692 ZZXY= 0.0000 N-N= 7.104555682262D+02 E-N=-3.436332472128D+03 KE= 8.524609810359D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.089936 120.980982 2 O -19.140477 29.028003 3 O -19.138742 29.027944 4 O -10.234721 15.884085 5 O -10.234721 15.882485 6 O -10.224967 15.876349 7 O -10.224453 15.886076 8 O -10.211624 15.878568 9 O -10.211622 15.879867 10 O -10.209615 15.876535 11 O -10.209082 15.887296 12 O -8.120281 18.521031 13 O -6.084359 17.505397 14 O -6.083646 17.524136 15 O -6.083536 17.515616 16 O -1.095803 2.674079 17 O -0.993252 2.913687 18 O -0.892315 1.514342 19 O -0.825121 1.605036 20 O -0.789500 1.528426 21 O -0.732675 1.557228 22 O -0.728430 1.870888 23 O -0.623390 1.455995 24 O -0.604303 1.524182 25 O -0.603634 2.183480 26 O -0.529022 1.052623 27 O -0.497511 1.528589 28 O -0.493367 1.600549 29 O -0.482953 1.676152 30 O -0.465473 1.302864 31 O -0.450385 1.165418 32 O -0.448563 1.852500 33 O -0.433427 1.660680 34 O -0.430644 1.352113 35 O -0.424948 2.072143 36 O -0.377542 1.475106 37 O -0.372611 1.034571 38 O -0.362598 1.428375 39 O -0.323277 2.136310 40 O -0.311275 2.238264 41 O -0.295921 2.327721 42 O -0.286279 1.911730 43 O -0.266627 1.249524 44 O -0.263007 1.183546 45 V -0.027207 1.332073 46 V -0.023156 1.431339 47 V 0.054724 1.668506 48 V 0.065597 3.016644 49 V 0.075150 2.596788 50 V 0.089282 1.705340 51 V 0.095617 1.335120 52 V 0.099743 1.215736 53 V 0.111902 1.184907 54 V 0.117992 1.243785 55 V 0.139424 1.072909 56 V 0.165951 1.297908 57 V 0.170391 1.211068 58 V 0.172079 1.470421 59 V 0.188207 1.400393 60 V 0.225741 1.796467 61 V 0.228579 2.159804 62 V 0.295605 1.521641 63 V 0.301202 1.672714 64 V 0.309220 1.635690 65 V 0.318244 1.910550 66 V 0.362382 2.484582 67 V 0.407168 2.205100 68 V 0.428961 2.676352 69 V 0.475111 2.033730 70 V 0.478354 2.067605 71 V 0.487447 2.180086 72 V 0.498170 2.036568 73 V 0.501179 2.246180 74 V 0.514866 1.919634 75 V 0.552046 1.976286 76 V 0.560706 2.071684 77 V 0.562942 2.453227 78 V 0.569287 2.236839 79 V 0.588311 1.788596 80 V 0.598111 2.219601 81 V 0.601295 2.230314 82 V 0.605060 2.209059 83 V 0.614174 2.221518 84 V 0.626894 2.348870 85 V 0.663729 2.302370 86 V 0.670407 2.221114 87 V 0.739774 2.566635 88 V 0.742001 2.342023 89 V 0.776563 2.641572 90 V 0.792692 2.485641 91 V 0.813184 2.862107 92 V 0.817984 2.683412 93 V 0.819308 2.641779 94 V 0.838871 2.337547 95 V 0.839970 2.712312 96 V 0.851026 2.503745 97 V 0.861888 2.292924 98 V 0.863382 2.524863 99 V 0.883197 2.626956 100 V 0.909715 2.577732 101 V 0.934115 2.644033 102 V 0.937964 2.683088 103 V 0.948133 2.541126 104 V 0.952820 2.489654 105 V 0.986668 2.356358 106 V 1.010527 2.594350 107 V 1.033037 3.325740 108 V 1.054984 3.044929 109 V 1.069818 3.495068 110 V 1.085444 2.225231 111 V 1.125007 2.723682 112 V 1.139362 2.441477 113 V 1.151193 2.980608 114 V 1.185784 2.835174 115 V 1.192322 4.078869 116 V 1.212255 3.426989 117 V 1.216682 2.551758 118 V 1.226392 2.581168 119 V 1.370020 2.486018 120 V 1.401665 2.592757 121 V 1.418205 2.586184 122 V 1.432330 2.617947 123 V 1.455465 2.699188 124 V 1.460827 2.690803 125 V 1.482775 2.687465 126 V 1.485107 2.758851 127 V 1.568704 3.013574 128 V 1.646103 2.792972 129 V 1.689476 3.030724 130 V 1.743109 3.082972 131 V 1.782004 2.917677 132 V 1.786231 2.963563 133 V 1.797337 3.083130 134 V 1.814691 3.040248 135 V 1.822660 3.049319 136 V 1.823339 2.894086 137 V 1.835690 2.938810 138 V 1.870789 3.235088 139 V 1.877542 3.145475 140 V 1.894617 3.180645 141 V 1.901772 3.366704 142 V 1.907982 3.236462 143 V 1.955657 3.307161 144 V 2.007146 3.503799 145 V 2.038636 3.546786 146 V 2.057732 3.393341 147 V 2.062135 3.456016 148 V 2.070846 3.475853 149 V 2.105964 3.600274 150 V 2.130583 3.548601 151 V 2.147521 3.557215 152 V 2.166294 3.504284 153 V 2.200015 3.778438 154 V 2.213721 3.508346 155 V 2.248339 3.568309 156 V 2.258947 3.698630 157 V 2.298831 3.671967 158 V 2.310675 3.720546 159 V 2.317957 3.706365 160 V 2.366753 3.781269 161 V 2.408503 3.913450 162 V 2.453425 3.796045 163 V 2.576080 4.118182 164 V 2.626698 4.328355 165 V 2.643224 3.956453 166 V 2.722550 4.411673 167 V 2.733267 4.600770 168 V 2.740471 4.823083 169 V 2.766616 4.604147 170 V 2.769652 4.564160 171 V 2.835648 5.143573 172 V 2.914738 4.585865 173 V 3.071137 4.994895 174 V 3.391175 5.280935 175 V 3.856434 10.878166 176 V 3.927048 11.398712 177 V 3.982068 11.245222 178 V 4.073544 10.221458 179 V 4.094730 10.218308 180 V 4.161947 10.484001 181 V 4.203629 10.242510 182 V 4.295815 10.577856 183 V 4.373995 10.344681 184 V 4.390238 10.164711 185 V 4.700354 10.435355 Total kinetic energy from orbitals= 8.524609810360D+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,0.7588295371,-0 .7031372815,-0.1717368019|C,0.7592204881,0.7032327379,-0.1696060113|C, 1.9679938855,1.4009777124,-0.1437295837|C,3.1730187887,0.698088426,-0. 1331569854|C,3.1726302943,-0.6994454411,-0.1352743936|C,1.9672148008,- 1.4016293972,-0.1479758174|C,-0.6038953003,-1.3463876313,-0.1896989441 |C,-0.6031464962,1.3472920977,-0.1856177577|H,1.9687322771,2.487737131 8,-0.1298587167|H,4.113835335,1.2408911155,-0.1150797707|H,4.113144897 9,-1.2428233982,-0.1188428546|H,1.9673489758,-2.4884261012,-0.13739810 76|H,-0.9252367549,-1.666680995,-1.1865982303|H,-0.9243089858,1.670783 3838,-1.1815416499|S,-1.7436051028,-0.0000221447,0.3346232603|O,-2.961 6145776,0.0015622756,-0.4876528131|O,-1.8300501542,-0.0022218153,1.802 316731|H,-0.7183479135,2.1741434326,0.5206496443|H,-0.719556995,-2.175 3111129,0.5140598024||Version=EM64W-G09RevD.01|State=1-A|HF=-858.24593 18|RMSD=6.729e-009|RMSF=3.292e-006|Dipole=1.8942491,0.00066,-0.7831516 |Quadrupole=-5.214036,9.0145078,-3.8004717,0.0013906,1.6927432,0.01894 6|PG=C01 [X(C8H8O2S1)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 13 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 11:03:29 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\pex3_roducts_chel_B3LYP_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7588295371,-0.7031372815,-0.1717368019 C,0,0.7592204881,0.7032327379,-0.1696060113 C,0,1.9679938855,1.4009777124,-0.1437295837 C,0,3.1730187887,0.698088426,-0.1331569854 C,0,3.1726302943,-0.6994454411,-0.1352743936 C,0,1.9672148008,-1.4016293972,-0.1479758174 C,0,-0.6038953003,-1.3463876313,-0.1896989441 C,0,-0.6031464962,1.3472920977,-0.1856177577 H,0,1.9687322771,2.4877371318,-0.1298587167 H,0,4.113835335,1.2408911155,-0.1150797707 H,0,4.1131448979,-1.2428233982,-0.1188428546 H,0,1.9673489758,-2.4884261012,-0.1373981076 H,0,-0.9252367549,-1.666680995,-1.1865982303 H,0,-0.9243089858,1.6707833838,-1.1815416499 S,0,-1.7436051028,-0.0000221447,0.3346232603 O,0,-2.9616145776,0.0015622756,-0.4876528131 O,0,-1.8300501542,-0.0022218153,1.802316731 H,0,-0.7183479135,2.1741434326,0.5206496443 H,0,-0.719556995,-2.1753111129,0.5140598024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.507 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3959 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.507 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.8403 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.8403 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4696 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4702 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0071 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.2839 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.7072 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0071 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.2839 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.7072 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7528 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0412 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.2059 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2373 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.7652 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9957 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2373 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9957 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.7652 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7528 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0412 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.2059 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 113.6383 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 104.1431 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 114.301 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.952 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 109.4547 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 107.8016 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 113.6383 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 104.1431 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 114.301 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 106.952 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 109.4547 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 107.8016 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 94.0878 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.7731 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 108.6474 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.7731 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 108.6474 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 120.6525 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5378 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5378 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6202 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2562 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8881 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.2354 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 98.514 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -17.495 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -134.8633 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -81.9728 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 162.0182 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 44.6499 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.6202 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.2562 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.8881 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.2354 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -98.514 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 17.495 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 134.8633 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 81.9728 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -162.0182 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -44.6499 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.6216 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.8749 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.2546 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.2489 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.5024 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.5024 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6216 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.2546 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.8749 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.2489 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 23.5092 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 137.5512 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -87.7407 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -97.0937 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 16.9482 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 151.6564 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 145.2884 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -100.6697 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 34.0384 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -23.5092 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -137.5512 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 87.7407 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 97.0937 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -16.9482 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -151.6564 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -145.2884 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 100.6697 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -34.0384 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 0.758830 -0.703137 -0.171737 2 6 0 0.759220 0.703233 -0.169606 3 6 0 1.967994 1.400978 -0.143730 4 6 0 3.173019 0.698088 -0.133157 5 6 0 3.172630 -0.699445 -0.135274 6 6 0 1.967215 -1.401629 -0.147976 7 6 0 -0.603895 -1.346388 -0.189699 8 6 0 -0.603146 1.347292 -0.185618 9 1 0 1.968732 2.487737 -0.129859 10 1 0 4.113835 1.240891 -0.115080 11 1 0 4.113145 -1.242823 -0.118843 12 1 0 1.967349 -2.488426 -0.137398 13 1 0 -0.925237 -1.666681 -1.186598 14 1 0 -0.924309 1.670783 -1.181542 15 16 0 -1.743605 -0.000022 0.334623 16 8 0 -2.961615 0.001562 -0.487653 17 8 0 -1.830050 -0.002222 1.802317 18 1 0 -0.718348 2.174143 0.520650 19 1 0 -0.719557 -2.175311 0.514060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406372 0.000000 3 C 2.426966 1.395941 0.000000 4 C 2.791636 2.414079 1.395081 0.000000 5 C 2.414079 2.791636 2.421363 1.397536 0.000000 6 C 1.395941 2.426966 2.802610 2.421363 1.395081 7 C 1.507021 2.461591 3.763608 4.295132 3.831924 8 C 2.461591 1.507021 2.572042 3.831924 4.295132 9 H 3.412814 2.156143 1.086848 2.157118 3.406983 10 H 3.877953 3.397866 2.151995 1.086323 2.156660 11 H 3.397866 3.877953 3.404699 2.156660 1.086323 12 H 2.156143 3.412814 3.889409 3.406983 2.157118 13 H 2.189621 3.080286 4.343833 4.847429 4.339740 14 H 3.080286 2.189621 3.084682 4.339740 4.847429 15 S 2.648198 2.648198 3.995947 4.987922 4.987922 16 O 3.799751 3.799751 5.135921 6.184217 6.184217 17 O 3.330235 3.330235 4.492349 5.409916 5.409916 18 H 3.307597 2.196187 2.873259 4.212949 4.881338 19 H 2.196187 3.307597 4.521665 4.881338 4.212949 6 7 8 9 10 6 C 0.000000 7 C 2.572042 0.000000 8 C 3.763608 2.693683 0.000000 9 H 3.889409 4.617630 2.813945 0.000000 10 H 3.404699 5.381130 4.718709 2.481191 0.000000 11 H 2.151995 4.718709 5.381130 4.302988 2.483717 12 H 1.086848 2.813945 4.617630 4.976169 4.302988 13 H 3.084682 1.095288 3.192137 5.172132 5.915604 14 H 4.343833 3.192137 1.095288 3.184829 5.167693 15 S 3.995947 1.840259 1.840259 4.492899 6.004307 16 O 5.135921 2.732139 2.732139 5.533299 7.192825 17 O 4.492349 2.697844 2.697844 4.935985 6.368007 18 H 4.521665 3.593304 1.093512 2.782427 4.962369 19 H 2.873259 1.093512 3.593304 5.420844 5.952137 11 12 13 14 15 11 H 0.000000 12 H 2.481191 0.000000 13 H 5.167693 3.184829 0.000000 14 H 5.915604 5.172132 3.337468 0.000000 15 S 6.004307 4.492899 2.400332 2.400332 0.000000 16 O 7.192825 5.533299 2.723673 2.723673 1.469588 17 O 6.368007 4.935985 3.538746 3.538746 1.470239 18 H 5.952137 5.420844 4.208257 1.786966 2.410965 19 H 4.962369 2.782427 1.786966 4.208257 2.410965 16 17 18 19 16 O 0.000000 17 O 2.554293 0.000000 18 H 3.281620 2.759550 0.000000 19 H 3.281620 2.759550 4.349460 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 0.709219 -0.703186 -0.174107 2 6 0 0.709219 0.703186 -0.174107 3 6 0 1.909475 1.401305 -0.030351 4 6 0 3.107687 0.698768 0.099956 5 6 0 3.107687 -0.698768 0.099956 6 6 0 1.909475 -1.401305 -0.030351 7 6 0 -0.645026 -1.346841 -0.325236 8 6 0 -0.645026 1.346841 -0.325236 9 1 0 1.908705 2.488085 -0.018143 10 1 0 4.042077 1.241859 0.209791 11 1 0 4.042077 -1.241859 0.209791 12 1 0 1.908705 -2.488085 -0.018143 13 1 0 -0.866559 -1.668734 -1.348448 14 1 0 -0.866559 1.668734 -1.348448 15 16 0 -1.831015 0.000000 0.082196 16 8 0 -2.962098 0.000000 -0.856067 17 8 0 -2.061622 0.000000 1.534237 18 1 0 -0.829347 2.174730 0.364978 19 1 0 -0.829347 -2.174730 0.364978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007647 0.6678324 0.5983516 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.340229519874 -1.328828667052 -0.329013839743 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 1.340229519874 -1.328828667052 -0.329013839743 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 1.340229519874 -1.328828667052 -0.329013839743 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.340229519874 -1.328828667052 -0.329013839743 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.340229517747 1.328828664187 -0.329013841216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.340229517747 1.328828664187 -0.329013841216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.340229517747 1.328828664187 -0.329013841216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.340229517747 1.328828664187 -0.329013841216 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.608384672918 2.648083090228 -0.057355565616 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 3.608384672918 2.648083090228 -0.057355565616 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 3.608384672918 2.648083090228 -0.057355565616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.608384672918 2.648083090228 -0.057355565616 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.872676726697 1.320479705306 0.188888717652 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.872676726697 1.320479705306 0.188888717652 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.872676726697 1.320479705306 0.188888717652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.872676726697 1.320479705306 0.188888717652 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 5.872676730323 -1.320479698342 0.188888709288 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 5.872676730323 -1.320479698342 0.188888709288 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 5.872676730323 -1.320479698342 0.188888709288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 5.872676730323 -1.320479698342 0.188888709288 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.608384679034 -2.648083088373 -0.057355571692 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 3.608384679034 -2.648083088373 -0.057355571692 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 3.608384679034 -2.648083088373 -0.057355571692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.608384679034 -2.648083088373 -0.057355571692 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.218923061581 -2.545161512683 -0.614606180288 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 -1.218923061581 -2.545161512683 -0.614606180288 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 -1.218923061581 -2.545161512683 -0.614606180288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.218923061581 -2.545161512683 -0.614606180288 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -1.218923066051 2.545161503878 -0.614606195597 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 -1.218923066051 2.545161503878 -0.614606195597 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 -1.218923066051 2.545161503878 -0.614606195597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -1.218923066051 2.545161503878 -0.614606195597 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 3.606929483041 4.701798430642 -0.034286121981 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 3.606929483041 4.701798430642 -0.034286121981 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 7.638418928384 2.346772900911 0.396447910031 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 7.638418928384 2.346772900911 0.396447910031 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 7.638418934827 -2.346772890657 0.396447895481 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 7.638418934827 -2.346772890657 0.396447895481 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 3.606929495458 -4.701798428737 -0.034286131754 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 3.606929495458 -4.701798428737 -0.034286131754 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -1.637559894022 -3.153450583765 -2.548198242468 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 -1.637559894022 -3.153450583765 -2.548198242468 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -1.637559894968 3.153450553020 -2.548198265356 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 -1.637559894968 3.153450553020 -2.548198265356 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 -3.460117121805 0.000000000000 0.155328697886 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 -3.460117121805 0.000000000000 0.155328697886 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 -3.460117121805 0.000000000000 0.155328697886 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 -3.460117121805 0.000000000000 0.155328697886 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 -3.460117121805 0.000000000000 0.155328697886 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 -5.597554003918 0.000000000000 -1.617733010813 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 -5.597554003918 0.000000000000 -1.617733010813 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 -5.597554003918 0.000000000000 -1.617733010813 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 -5.597554003918 0.000000000000 -1.617733010813 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 -3.895900929609 0.000000000000 2.899287949219 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 -3.895900929609 0.000000000000 2.899287949219 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 -3.895900929609 0.000000000000 2.899287949219 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 -3.895900929609 0.000000000000 2.899287949219 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -1.567238981831 4.109643837106 0.689708426346 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 -1.567238981831 4.109643837106 0.689708426346 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -1.567238967556 -4.109643832644 0.689708459543 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 -1.567238967556 -4.109643832644 0.689708459543 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4555682262 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\pex3_roducts_chel_B3LYP_opt.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) = -858.245931797 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0068 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 0.10866383D+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=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.35D+02 6.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 1.93D+01 1.20D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.87D-01 9.10D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-03 9.20D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.14D-06 3.17D-04. 50 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.07D-09 8.55D-06. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.55D-12 2.18D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 97.36 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 -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22445 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60430 -0.60363 Alpha occ. eigenvalues -- -0.52902 -0.49751 -0.49337 -0.48295 -0.46547 Alpha occ. eigenvalues -- -0.45038 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32328 -0.31128 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02316 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08928 0.09562 0.09974 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17208 0.18821 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31824 0.36238 0.40717 0.42896 0.47511 Alpha virt. eigenvalues -- 0.47835 0.48745 0.49817 0.50118 0.51487 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56929 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60506 0.61417 0.62689 Alpha virt. eigenvalues -- 0.66373 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79269 0.81318 0.81798 0.81931 0.83887 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86189 0.86338 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93796 0.94813 0.95282 Alpha virt. eigenvalues -- 0.98667 1.01053 1.03304 1.05498 1.06982 Alpha virt. eigenvalues -- 1.08544 1.12501 1.13936 1.15119 1.18578 Alpha virt. eigenvalues -- 1.19232 1.21225 1.21668 1.22639 1.37002 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45547 1.46083 Alpha virt. eigenvalues -- 1.48277 1.48511 1.56870 1.64610 1.68948 Alpha virt. eigenvalues -- 1.74311 1.78200 1.78623 1.79734 1.81469 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83569 1.87079 1.87754 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90798 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03864 2.05773 2.06213 2.07085 2.10596 Alpha virt. eigenvalues -- 2.13058 2.14752 2.16629 2.20001 2.21372 Alpha virt. eigenvalues -- 2.24834 2.25895 2.29883 2.31067 2.31796 Alpha virt. eigenvalues -- 2.36675 2.40850 2.45342 2.57608 2.62670 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76662 Alpha virt. eigenvalues -- 2.76965 2.83565 2.91474 3.07114 3.39117 Alpha virt. eigenvalues -- 3.85643 3.92705 3.98207 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16195 4.20363 4.29582 4.37399 4.39024 Alpha virt. eigenvalues -- 4.70035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 1 1 C 1S 0.00001 0.00002 -0.00003 0.00914 -0.00866 2 2S 0.00003 0.00005 -0.00011 0.00029 -0.00040 3 2PX 0.00003 -0.00004 0.00006 0.00015 -0.00010 4 2PY -0.00001 0.00003 -0.00002 0.00007 -0.00015 5 2PZ 0.00000 0.00003 -0.00002 0.00010 0.00000 6 3S -0.00060 -0.00003 0.00032 0.00312 -0.00327 7 3PX 0.00007 0.00032 -0.00053 -0.00265 0.00156 8 3PY 0.00022 -0.00020 0.00007 -0.00092 0.00232 9 3PZ -0.00002 0.00000 0.00000 -0.00050 0.00015 10 4XX -0.00001 0.00003 -0.00004 -0.00023 0.00033 11 4YY 0.00001 0.00003 -0.00004 -0.00014 0.00031 12 4ZZ 0.00000 0.00003 -0.00006 -0.00018 0.00013 13 4XY -0.00001 0.00000 0.00002 -0.00007 0.00013 14 4XZ -0.00001 -0.00001 -0.00001 0.00001 0.00002 15 4YZ 0.00001 -0.00001 0.00003 -0.00003 0.00000 16 2 C 1S 0.00001 0.00002 -0.00003 0.00914 0.00867 17 2S 0.00003 0.00005 -0.00011 0.00029 0.00040 18 2PX 0.00003 -0.00004 0.00006 0.00015 0.00010 19 2PY 0.00001 -0.00003 0.00002 -0.00007 -0.00015 20 2PZ 0.00000 0.00003 -0.00002 0.00010 0.00000 21 3S -0.00060 -0.00003 0.00032 0.00312 0.00327 22 3PX 0.00007 0.00032 -0.00053 -0.00265 -0.00156 23 3PY -0.00022 0.00020 -0.00007 0.00092 0.00232 24 3PZ -0.00002 0.00000 0.00000 -0.00050 -0.00015 25 4XX -0.00001 0.00003 -0.00004 -0.00023 -0.00033 26 4YY 0.00001 0.00003 -0.00004 -0.00014 -0.00031 27 4ZZ 0.00000 0.00003 -0.00006 -0.00018 -0.00013 28 4XY 0.00001 0.00000 -0.00002 0.00007 0.00013 29 4XZ -0.00001 -0.00001 -0.00001 0.00001 -0.00002 30 4YZ -0.00001 0.00001 -0.00003 0.00003 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00004 0.00010 32 2S -0.00002 0.00001 -0.00002 -0.00012 0.00012 33 2PX 0.00000 0.00003 -0.00002 0.00004 0.00004 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 35 2PZ 0.00001 -0.00001 0.00001 -0.00002 0.00001 36 3S 0.00021 -0.00034 0.00031 0.00074 -0.00189 37 3PX -0.00023 -0.00011 -0.00004 -0.00020 0.00026 38 3PY -0.00002 0.00017 -0.00020 -0.00077 0.00059 39 3PZ -0.00003 0.00004 -0.00007 0.00010 -0.00001 40 4XX 0.00000 -0.00002 0.00001 -0.00004 -0.00004 41 4YY -0.00001 0.00000 0.00001 0.00005 0.00006 42 4ZZ -0.00001 -0.00001 0.00000 -0.00008 0.00002 43 4XY 0.00001 0.00001 0.00001 0.00004 0.00005 44 4XZ 0.00000 -0.00001 0.00001 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00005 47 2S 0.00000 -0.00001 0.00000 -0.00009 -0.00015 48 2PX 0.00000 -0.00001 0.00001 0.00005 0.00001 49 2PY -0.00001 0.00001 0.00000 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S 0.00010 0.00021 -0.00007 -0.00003 0.00158 52 3PX 0.00002 -0.00008 0.00003 -0.00017 -0.00105 53 3PY 0.00008 0.00005 0.00000 -0.00004 -0.00053 54 3PZ 0.00001 -0.00002 0.00002 -0.00005 -0.00009 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 -0.00005 -0.00005 58 4XY 0.00000 -0.00001 0.00000 -0.00001 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00005 62 2S 0.00000 -0.00001 0.00000 -0.00009 0.00015 63 2PX 0.00000 -0.00001 0.00001 0.00005 -0.00001 64 2PY 0.00001 -0.00001 0.00000 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 3S 0.00010 0.00021 -0.00007 -0.00003 -0.00158 67 3PX 0.00002 -0.00008 0.00003 -0.00017 0.00105 68 3PY -0.00008 -0.00005 0.00000 0.00004 -0.00053 69 3PZ 0.00001 -0.00002 0.00002 -0.00005 0.00009 70 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 -0.00005 0.00005 73 4XY 0.00000 0.00001 0.00000 0.00001 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00004 -0.00010 77 2S -0.00002 0.00001 -0.00002 -0.00012 -0.00012 78 2PX 0.00000 0.00003 -0.00002 0.00004 -0.00004 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 80 2PZ 0.00001 -0.00001 0.00001 -0.00002 -0.00001 81 3S 0.00021 -0.00034 0.00031 0.00074 0.00189 82 3PX -0.00023 -0.00011 -0.00004 -0.00020 -0.00026 83 3PY 0.00002 -0.00017 0.00020 0.00077 0.00059 84 3PZ -0.00003 0.00004 -0.00007 0.00010 0.00001 85 4XX 0.00000 -0.00002 0.00001 -0.00004 0.00004 86 4YY -0.00001 0.00000 0.00001 0.00005 -0.00006 87 4ZZ -0.00001 -0.00001 0.00000 -0.00008 -0.00002 88 4XY -0.00001 -0.00001 -0.00001 -0.00004 0.00005 89 4XZ 0.00000 -0.00001 0.00001 -0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 91 7 C 1S -0.00003 -0.00002 -0.00001 0.70222 -0.70205 92 2S -0.00004 -0.00013 -0.00007 0.03620 -0.03573 93 2PX -0.00006 0.00004 -0.00003 -0.00010 0.00009 94 2PY 0.00009 -0.00001 0.00006 0.00027 -0.00031 95 2PZ 0.00002 0.00007 -0.00002 0.00011 0.00000 96 3S 0.00085 0.00082 0.00042 -0.01695 0.01308 97 3PX 0.00001 -0.00050 -0.00036 0.00011 0.00100 98 3PY 0.00005 0.00045 -0.00010 -0.00288 0.00093 99 3PZ 0.00006 -0.00057 0.00052 -0.00088 -0.00013 100 4XX -0.00003 0.00000 -0.00001 -0.00644 0.00650 101 4YY -0.00005 0.00001 0.00001 -0.00639 0.00644 102 4ZZ -0.00005 -0.00003 0.00001 -0.00623 0.00630 103 4XY 0.00001 -0.00003 -0.00002 0.00011 -0.00004 104 4XZ 0.00000 0.00003 -0.00005 0.00002 0.00000 105 4YZ 0.00000 -0.00002 0.00003 -0.00009 0.00004 106 8 C 1S -0.00003 -0.00002 -0.00001 0.70213 0.70214 107 2S -0.00004 -0.00013 -0.00007 0.03619 0.03573 108 2PX -0.00006 0.00004 -0.00003 -0.00010 -0.00009 109 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0.00000 0.00000 -0.00020 181 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 182 18 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00001 183 2S -0.00003 -0.00014 0.00065 0.00037 -0.00037 184 19 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00001 185 2S -0.00003 -0.00014 0.00065 0.00037 -0.00037 161 162 163 164 165 161 4XX 0.00400 162 4YY 0.00005 0.00046 163 4ZZ -0.00043 0.00011 0.00252 164 4XY 0.00000 0.00000 0.00000 0.00204 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00139 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 0.00012 -0.00001 -0.00027 0.00000 -0.00003 173 3PX 0.00007 0.00005 0.00018 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 175 3PZ 0.00016 0.00001 -0.00020 0.00000 -0.00005 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00001 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 0.00002 0.00000 -0.00001 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00132 167 17 O 1S 0.00000 2.07993 168 2S 0.00000 -0.04357 0.51929 169 2PX 0.00000 0.00000 0.00000 0.71441 170 2PY 0.00000 0.00000 0.00000 0.00000 0.72618 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.04292 0.46604 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 0.24179 0.00000 174 3PY -0.00003 0.00000 0.00000 0.00000 0.25780 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00040 -0.00499 0.00000 0.00000 177 4YY 0.00000 -0.00040 -0.00502 0.00000 0.00000 178 4ZZ 0.00000 -0.00050 -0.00127 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 -0.00001 0.00022 -0.00021 0.00021 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00001 0.00022 -0.00021 0.00021 171 172 173 174 175 171 2PZ 0.54104 172 3S 0.00000 0.82207 173 3PX 0.00000 0.00000 0.32676 174 3PY 0.00000 0.00000 0.00000 0.36674 175 3PZ 0.14171 0.00000 0.00000 0.00000 0.15365 176 4XX 0.00000 -0.00976 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00809 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.01199 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 -0.00003 -0.00006 -0.00017 -0.00005 183 2S -0.00009 0.00158 -0.00118 0.00133 -0.00035 184 19 H 1S 0.00000 -0.00003 -0.00006 -0.00017 -0.00005 185 2S -0.00009 0.00158 -0.00118 0.00133 -0.00035 176 177 178 179 180 176 4XX 0.00101 177 4YY 0.00015 0.00043 178 4ZZ -0.00003 0.00000 0.00334 179 4XY 0.00000 0.00000 0.00000 0.00012 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00289 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 -0.00003 0.00002 -0.00003 0.00000 -0.00002 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00003 0.00002 -0.00003 0.00000 -0.00002 181 182 183 184 185 181 4YZ 0.00322 182 18 H 1S 0.00000 0.20964 183 2S 0.00001 0.08909 0.10442 184 19 H 1S 0.00000 0.00000 0.00000 0.20964 185 2S 0.00001 0.00000 0.00000 0.08909 0.10442 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71259 3 2PX 0.73433 4 2PY 0.75312 5 2PZ 0.59059 6 3S 0.44226 7 3PX 0.11032 8 3PY 0.13470 9 3PZ 0.39611 10 4XX 0.00468 11 4YY 0.00174 12 4ZZ -0.02346 13 4XY 0.01253 14 4XZ 0.00545 15 4YZ 0.00618 16 2 C 1S 1.99194 17 2S 0.71259 18 2PX 0.73433 19 2PY 0.75312 20 2PZ 0.59059 21 3S 0.44226 22 3PX 0.11032 23 3PY 0.13470 24 3PZ 0.39611 25 4XX 0.00468 26 4YY 0.00174 27 4ZZ -0.02346 28 4XY 0.01253 29 4XZ 0.00545 30 4YZ 0.00618 31 3 C 1S 1.99189 32 2S 0.70984 33 2PX 0.75655 34 2PY 0.75257 35 2PZ 0.57169 36 3S 0.52947 37 3PX 0.19700 38 3PY 0.23464 39 3PZ 0.42437 40 4XX 0.00072 41 4YY 0.01476 42 4ZZ -0.02418 43 4XY 0.01061 44 4XZ 0.00620 45 4YZ 0.00215 46 4 C 1S 1.99189 47 2S 0.71166 48 2PX 0.75260 49 2PY 0.75943 50 2PZ 0.56363 51 3S 0.51925 52 3PX 0.22206 53 3PY 0.17859 54 3PZ 0.41877 55 4XX 0.00918 56 4YY 0.00259 57 4ZZ -0.02404 58 4XY 0.01359 59 4XZ 0.00322 60 4YZ 0.00518 61 5 C 1S 1.99189 62 2S 0.71166 63 2PX 0.75260 64 2PY 0.75943 65 2PZ 0.56363 66 3S 0.51925 67 3PX 0.22206 68 3PY 0.17859 69 3PZ 0.41877 70 4XX 0.00918 71 4YY 0.00259 72 4ZZ -0.02404 73 4XY 0.01359 74 4XZ 0.00322 75 4YZ 0.00518 76 6 C 1S 1.99189 77 2S 0.70984 78 2PX 0.75655 79 2PY 0.75257 80 2PZ 0.57169 81 3S 0.52947 82 3PX 0.19700 83 3PY 0.23464 84 3PZ 0.42437 85 4XX 0.00072 86 4YY 0.01476 87 4ZZ -0.02418 88 4XY 0.01061 89 4XZ 0.00620 90 4YZ 0.00215 91 7 C 1S 1.99223 92 2S 0.67914 93 2PX 0.67873 94 2PY 0.68997 95 2PZ 0.74225 96 3S 0.69973 97 3PX 0.31786 98 3PY 0.35327 99 3PZ 0.39097 100 4XX -0.00360 101 4YY 0.00273 102 4ZZ 0.00834 103 4XY 0.00926 104 4XZ 0.00539 105 4YZ 0.00823 106 8 C 1S 1.99223 107 2S 0.67914 108 2PX 0.67873 109 2PY 0.68997 110 2PZ 0.74225 111 3S 0.69973 112 3PX 0.31786 113 3PY 0.35327 114 3PZ 0.39097 115 4XX -0.00360 116 4YY 0.00273 117 4ZZ 0.00834 118 4XY 0.00926 119 4XZ 0.00539 120 4YZ 0.00823 121 9 H 1S 0.53190 122 2S 0.32854 123 10 H 1S 0.53240 124 2S 0.32684 125 11 H 1S 0.53240 126 2S 0.32684 127 12 H 1S 0.53190 128 2S 0.32854 129 13 H 1S 0.51854 130 2S 0.26619 131 14 H 1S 0.51854 132 2S 0.26619 133 15 S 1S 1.99861 134 2S 1.98858 135 2PX 1.98868 136 2PY 1.98898 137 2PZ 1.98848 138 3S 1.35815 139 3PX 0.88674 140 3PY 0.92850 141 3PZ 0.84879 142 4S -0.01084 143 4PX 0.17049 144 4PY 0.17415 145 4PZ 0.09270 146 5XX 0.04128 147 5YY 0.00504 148 5ZZ 0.08179 149 5XY 0.11552 150 5XZ 0.13588 151 5YZ 0.09451 152 16 O 1S 1.99264 153 2S 0.92465 154 2PX 0.90570 155 2PY 1.01437 156 2PZ 0.92986 157 3S 1.00884 158 3PX 0.49631 159 3PY 0.68456 160 3PZ 0.55286 161 4XX 0.00532 162 4YY -0.01118 163 4ZZ -0.00072 164 4XY 0.00551 165 4XZ 0.00869 166 4YZ 0.00375 167 17 O 1S 1.99264 168 2S 0.92365 169 2PX 1.00461 170 2PY 1.02031 171 2PZ 0.82477 172 3S 1.01879 173 3PX 0.65163 174 3PY 0.68338 175 3PZ 0.39048 176 4XX -0.01096 177 4YY -0.01183 178 4ZZ 0.01467 179 4XY 0.00041 180 4XZ 0.00868 181 4YZ 0.00872 182 18 H 1S 0.51814 183 2S 0.26539 184 19 H 1S 0.51814 185 2S 0.26539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784381 0.549041 -0.018659 -0.044120 -0.017184 0.504732 2 C 0.549041 4.784381 0.504732 -0.017184 -0.044120 -0.018659 3 C -0.018659 0.504732 4.981288 0.523064 -0.026196 -0.057002 4 C -0.044120 -0.017184 0.523064 4.862623 0.543247 -0.026196 5 C -0.017184 -0.044120 -0.026196 0.543247 4.862623 0.523064 6 C 0.504732 -0.018659 -0.057002 -0.026196 0.523064 4.981288 7 C 0.263233 -0.052146 0.013602 -0.000135 0.006915 -0.057940 8 C -0.052146 0.263233 -0.057940 0.006915 -0.000135 0.013602 9 H 0.005113 -0.041136 0.356702 -0.042715 0.004382 0.000621 10 H 0.001073 0.003618 -0.038686 0.358329 -0.040511 0.004235 11 H 0.003618 0.001073 0.004235 -0.040511 0.358329 -0.038686 12 H -0.041136 0.005113 0.000621 0.004382 -0.042715 0.356702 13 H -0.025079 -0.002317 -0.000221 0.000030 -0.000058 -0.002734 14 H -0.002317 -0.025079 -0.002734 -0.000058 0.000030 -0.000221 15 S -0.019223 -0.019223 -0.001688 -0.000149 -0.000149 -0.001688 16 O 0.001388 0.001388 -0.000034 0.000000 0.000000 -0.000034 17 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 18 H 0.000118 -0.018894 -0.002380 0.000056 0.000029 -0.000236 19 H -0.018894 0.000118 -0.000236 0.000029 0.000056 -0.002380 7 8 9 10 11 12 1 C 0.263233 -0.052146 0.005113 0.001073 0.003618 -0.041136 2 C -0.052146 0.263233 -0.041136 0.003618 0.001073 0.005113 3 C 0.013602 -0.057940 0.356702 -0.038686 0.004235 0.000621 4 C -0.000135 0.006915 -0.042715 0.358329 -0.040511 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040511 0.358329 -0.042715 6 C -0.057940 0.013602 0.000621 0.004235 -0.038686 0.356702 7 C 5.804162 -0.111788 -0.000196 0.000009 -0.000180 -0.008380 8 C -0.111788 5.804162 -0.008380 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008380 0.588678 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581823 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581823 -0.005079 12 H -0.008380 -0.000196 0.000019 -0.000179 -0.005079 0.588678 13 H 0.329676 0.000913 0.000002 0.000000 0.000001 0.000385 14 H 0.000913 0.329676 0.000385 0.000001 0.000000 0.000002 15 S 0.142018 0.142018 0.000126 0.000002 0.000002 0.000126 16 O -0.049698 -0.049698 0.000000 0.000000 0.000000 0.000000 17 O -0.053027 -0.053027 -0.000002 0.000000 0.000000 -0.000002 18 H 0.003362 0.344107 0.002090 -0.000004 0.000000 0.000002 19 H 0.344107 0.003362 0.000002 0.000000 -0.000004 0.002090 13 14 15 16 17 18 1 C -0.025079 -0.002317 -0.019223 0.001388 -0.000854 0.000118 2 C -0.002317 -0.025079 -0.019223 0.001388 -0.000854 -0.018894 3 C -0.000221 -0.002734 -0.001688 -0.000034 -0.000176 -0.002380 4 C 0.000030 -0.000058 -0.000149 0.000000 0.000002 0.000056 5 C -0.000058 0.000030 -0.000149 0.000000 0.000002 0.000029 6 C -0.002734 -0.000221 -0.001688 -0.000034 -0.000176 -0.000236 7 C 0.329676 0.000913 0.142018 -0.049698 -0.053027 0.003362 8 C 0.000913 0.329676 0.142018 -0.049698 -0.053027 0.344107 9 H 0.000002 0.000385 0.000126 0.000000 -0.000002 0.002090 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 -0.000004 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 12 H 0.000385 0.000002 0.000126 0.000000 -0.000002 0.000002 13 H 0.512669 0.000646 -0.007664 0.001481 0.001577 -0.000122 14 H 0.000646 0.512669 -0.007664 0.001481 0.001577 -0.024452 15 S -0.007664 -0.007664 13.792254 0.437215 0.448017 -0.014151 16 O 0.001481 0.001481 0.437215 8.219987 -0.043591 0.000637 17 O 0.001577 0.001577 0.448017 -0.043591 8.218190 0.001143 18 H -0.000122 -0.024452 -0.014151 0.000637 0.001143 0.492230 19 H -0.024452 -0.000122 -0.014151 0.000637 0.001143 0.000000 19 1 C -0.018894 2 C 0.000118 3 C -0.000236 4 C 0.000029 5 C 0.000056 6 C -0.002380 7 C 0.344107 8 C 0.003362 9 H 0.000002 10 H 0.000000 11 H -0.000004 12 H 0.002090 13 H -0.024452 14 H -0.000122 15 S -0.014151 16 O 0.000637 17 O 0.001143 18 H 0.000000 19 H 0.492230 Mulliken charges: 1 1 C 0.126916 2 C 0.126916 3 C -0.178291 4 C -0.127610 5 C -0.127610 6 C -0.178291 7 C -0.574509 8 C -0.574509 9 H 0.139567 10 H 0.140757 11 H 0.140757 12 H 0.139567 13 H 0.215268 14 H 0.215268 15 S 1.123977 16 O -0.521160 17 O -0.519941 18 H 0.216463 19 H 0.216463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126916 2 C 0.126916 3 C -0.038724 4 C 0.013147 5 C 0.013147 6 C -0.038724 7 C -0.142778 8 C -0.142778 15 S 1.123977 16 O -0.521160 17 O -0.519941 APT charges: 1 1 C 0.005753 2 C 0.005753 3 C -0.012048 4 C -0.021605 5 C -0.021605 6 C -0.012048 7 C -0.105460 8 C -0.105460 9 H 0.026341 10 H 0.020237 11 H 0.020237 12 H 0.026341 13 H -0.007086 14 H -0.007086 15 S 1.687670 16 O -0.789734 17 O -0.742917 18 H 0.016358 19 H 0.016358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005753 2 C 0.005753 3 C 0.014293 4 C -0.001368 5 C -0.001368 6 C 0.014293 7 C -0.096189 8 C -0.096189 15 S 1.687670 16 O -0.789734 17 O -0.742917 Electronic spatial extent (au): = 1908.0733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9874 Y= 0.0000 Z= -1.5066 Tot= 5.2100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1488 YY= -59.5830 ZZ= -76.3917 XY= 0.0000 XZ= 2.0462 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4410 YY= 12.1248 ZZ= -4.6839 XY= 0.0000 XZ= 2.0462 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.1258 YYY= 0.0000 ZZZ= -6.1875 XYY= -5.5024 XXY= 0.0000 XXZ= 7.2405 XZZ= -2.8196 YZZ= 0.0000 YYZ= 1.0763 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6330 YYYY= -438.9838 ZZZZ= -206.4184 XXXY= 0.0000 XXXZ= -6.3468 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.8963 ZZZY= 0.0000 XXYY= -347.0902 XXZZ= -378.5807 YYZZ= -112.8979 XXYZ= 0.0000 YYXZ= 0.9692 ZZXY= 0.0000 N-N= 7.104555682262D+02 E-N=-3.436332475368D+03 KE= 8.524609789312D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.089936 120.980982 2 O -19.140477 29.028003 3 O -19.138742 29.027944 4 O -10.234721 15.884085 5 O -10.234721 15.882485 6 O -10.224967 15.876349 7 O -10.224454 15.886076 8 O -10.211624 15.878569 9 O -10.211622 15.879868 10 O -10.209615 15.876535 11 O -10.209082 15.887296 12 O -8.120281 18.521031 13 O -6.084359 17.505397 14 O -6.083646 17.524136 15 O -6.083536 17.515616 16 O -1.095803 2.674079 17 O -0.993252 2.913687 18 O -0.892315 1.514342 19 O -0.825121 1.605036 20 O -0.789500 1.528425 21 O -0.732675 1.557228 22 O -0.728430 1.870888 23 O -0.623390 1.455994 24 O -0.604303 1.524182 25 O -0.603634 2.183481 26 O -0.529022 1.052623 27 O -0.497511 1.528585 28 O -0.493367 1.600549 29 O -0.482954 1.676155 30 O -0.465473 1.302864 31 O -0.450385 1.165419 32 O -0.448563 1.852499 33 O -0.433427 1.660680 34 O -0.430645 1.352113 35 O -0.424948 2.072145 36 O -0.377542 1.475106 37 O -0.372611 1.034571 38 O -0.362598 1.428374 39 O -0.323277 2.136310 40 O -0.311275 2.238263 41 O -0.295920 2.327721 42 O -0.286279 1.911731 43 O -0.266627 1.249523 44 O -0.263007 1.183546 45 V -0.027207 1.332072 46 V -0.023156 1.431339 47 V 0.054724 1.668506 48 V 0.065597 3.016645 49 V 0.075150 2.596789 50 V 0.089282 1.705342 51 V 0.095617 1.335114 52 V 0.099743 1.215738 53 V 0.111902 1.184906 54 V 0.117991 1.243785 55 V 0.139423 1.072909 56 V 0.165951 1.297908 57 V 0.170391 1.211068 58 V 0.172079 1.470422 59 V 0.188207 1.400394 60 V 0.225741 1.796467 61 V 0.228579 2.159804 62 V 0.295605 1.521641 63 V 0.301202 1.672714 64 V 0.309220 1.635690 65 V 0.318244 1.910550 66 V 0.362382 2.484582 67 V 0.407168 2.205100 68 V 0.428961 2.676352 69 V 0.475111 2.033729 70 V 0.478354 2.067605 71 V 0.487447 2.180086 72 V 0.498170 2.036569 73 V 0.501179 2.246179 74 V 0.514866 1.919634 75 V 0.552046 1.976286 76 V 0.560706 2.071683 77 V 0.562942 2.453226 78 V 0.569287 2.236841 79 V 0.588312 1.788596 80 V 0.598111 2.219602 81 V 0.601295 2.230313 82 V 0.605060 2.209058 83 V 0.614174 2.221519 84 V 0.626893 2.348870 85 V 0.663729 2.302370 86 V 0.670407 2.221114 87 V 0.739774 2.566635 88 V 0.742001 2.342023 89 V 0.776563 2.641572 90 V 0.792692 2.485641 91 V 0.813184 2.862104 92 V 0.817984 2.683415 93 V 0.819308 2.641779 94 V 0.838871 2.337547 95 V 0.839970 2.712312 96 V 0.851026 2.503745 97 V 0.861887 2.292923 98 V 0.863382 2.524863 99 V 0.883197 2.626956 100 V 0.909715 2.577732 101 V 0.934115 2.644035 102 V 0.937964 2.683087 103 V 0.948133 2.541124 104 V 0.952820 2.489654 105 V 0.986667 2.356358 106 V 1.010527 2.594350 107 V 1.033037 3.325740 108 V 1.054984 3.044930 109 V 1.069818 3.495069 110 V 1.085444 2.225231 111 V 1.125007 2.723681 112 V 1.139362 2.441477 113 V 1.151193 2.980607 114 V 1.185784 2.835175 115 V 1.192322 4.078870 116 V 1.212255 3.426989 117 V 1.216682 2.551758 118 V 1.226392 2.581167 119 V 1.370020 2.486018 120 V 1.401665 2.592757 121 V 1.418205 2.586184 122 V 1.432330 2.617947 123 V 1.455465 2.699188 124 V 1.460827 2.690803 125 V 1.482775 2.687465 126 V 1.485107 2.758850 127 V 1.568704 3.013574 128 V 1.646103 2.792972 129 V 1.689476 3.030724 130 V 1.743109 3.082972 131 V 1.782004 2.917677 132 V 1.786231 2.963563 133 V 1.797337 3.083130 134 V 1.814691 3.040247 135 V 1.822660 3.049318 136 V 1.823339 2.894087 137 V 1.835690 2.938810 138 V 1.870789 3.235088 139 V 1.877542 3.145475 140 V 1.894617 3.180645 141 V 1.901772 3.366704 142 V 1.907982 3.236462 143 V 1.955656 3.307161 144 V 2.007146 3.503798 145 V 2.038636 3.546787 146 V 2.057732 3.393341 147 V 2.062135 3.456016 148 V 2.070846 3.475853 149 V 2.105964 3.600274 150 V 2.130583 3.548601 151 V 2.147521 3.557215 152 V 2.166294 3.504284 153 V 2.200014 3.778438 154 V 2.213721 3.508346 155 V 2.248339 3.568309 156 V 2.258947 3.698630 157 V 2.298831 3.671968 158 V 2.310675 3.720546 159 V 2.317957 3.706365 160 V 2.366753 3.781269 161 V 2.408503 3.913450 162 V 2.453425 3.796045 163 V 2.576080 4.118182 164 V 2.626698 4.328355 165 V 2.643224 3.956453 166 V 2.722550 4.411673 167 V 2.733267 4.600770 168 V 2.740471 4.823083 169 V 2.766616 4.604147 170 V 2.769652 4.564160 171 V 2.835648 5.143573 172 V 2.914738 4.585865 173 V 3.071137 4.994895 174 V 3.391175 5.280935 175 V 3.856434 10.878167 176 V 3.927048 11.398713 177 V 3.982068 11.245219 178 V 4.073544 10.221458 179 V 4.094730 10.218308 180 V 4.161947 10.484001 181 V 4.203629 10.242510 182 V 4.295815 10.577857 183 V 4.373995 10.344681 184 V 4.390238 10.164711 185 V 4.700354 10.435355 Total kinetic energy from orbitals= 8.524609789312D+02 Exact polarizability: 130.929 0.000 102.674 6.132 0.000 58.478 Approx polarizability: 193.483 0.000 175.788 13.914 0.000 102.427 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 --- -2.6701 -0.0026 0.0026 0.0031 1.5996 2.9200 Low frequencies --- 57.0471 147.4643 238.1252 Diagonal vibrational polarizability: 17.0851277 7.5036713 34.5459401 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 -- 57.0470 147.4643 238.1252 Red. masses -- 5.4480 4.2618 4.0638 Frc consts -- 0.0104 0.0546 0.1358 IR Inten -- 3.8883 0.3036 6.6945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.01 -0.02 -0.05 -0.02 0.00 0.25 2 6 -0.02 0.00 -0.11 -0.01 -0.02 0.05 -0.02 0.00 0.25 3 6 -0.04 0.00 0.03 -0.03 -0.01 0.23 -0.01 0.00 0.14 4 6 -0.05 0.00 0.18 -0.02 0.00 0.15 0.02 0.00 -0.15 5 6 -0.05 0.00 0.18 0.02 0.00 -0.15 0.02 0.00 -0.15 6 6 -0.04 0.00 0.03 0.03 -0.01 -0.23 -0.01 0.00 0.14 7 6 -0.02 0.02 -0.21 0.00 -0.03 0.10 0.00 0.03 -0.06 8 6 -0.02 -0.02 -0.21 0.00 -0.03 -0.10 0.00 -0.03 -0.06 9 1 -0.04 0.00 0.04 -0.06 -0.01 0.39 -0.01 0.00 0.13 10 1 -0.07 0.00 0.30 -0.04 0.00 0.29 0.05 0.00 -0.39 11 1 -0.07 0.00 0.30 0.04 0.00 -0.29 0.05 0.00 -0.39 12 1 -0.04 0.00 0.04 0.06 -0.01 -0.39 -0.01 0.00 0.13 13 1 -0.03 0.19 -0.26 -0.09 -0.17 0.17 0.22 0.19 -0.16 14 1 -0.03 -0.19 -0.26 0.09 -0.17 -0.17 0.22 -0.19 -0.16 15 16 0.03 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.07 16 8 -0.15 0.00 0.20 0.00 -0.15 0.00 -0.09 0.00 0.02 17 8 0.30 0.00 0.03 0.00 0.24 0.00 0.12 0.00 -0.06 18 1 -0.02 0.08 -0.34 -0.06 0.06 -0.23 -0.16 0.08 -0.23 19 1 -0.02 -0.08 -0.34 0.06 0.06 0.23 -0.16 -0.08 -0.23 4 5 6 A A A Frequencies -- 246.5994 301.4335 315.3445 Red. masses -- 4.8772 3.9231 3.4470 Frc consts -- 0.1747 0.2100 0.2020 IR Inten -- 2.2552 2.6261 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.02 -0.08 0.00 0.01 0.02 -0.15 -0.02 2 6 -0.02 -0.12 -0.02 -0.08 0.00 0.01 -0.02 -0.15 0.02 3 6 -0.10 -0.01 0.03 -0.10 0.01 0.00 -0.10 -0.04 -0.03 4 6 -0.05 0.10 0.04 -0.11 0.00 0.00 -0.04 0.08 -0.04 5 6 0.05 0.10 -0.04 -0.11 0.00 0.00 0.04 0.08 0.04 6 6 0.10 -0.01 -0.03 -0.10 -0.01 0.00 0.10 -0.04 0.03 7 6 -0.02 -0.14 0.13 -0.04 -0.07 0.12 -0.02 -0.07 -0.16 8 6 0.02 -0.14 -0.13 -0.04 0.07 0.12 0.02 -0.07 0.16 9 1 -0.22 -0.01 0.04 -0.11 0.01 0.01 -0.23 -0.04 -0.04 10 1 -0.09 0.17 0.07 -0.11 -0.01 0.00 -0.08 0.16 -0.08 11 1 0.09 0.17 -0.07 -0.11 0.01 0.00 0.08 0.16 0.08 12 1 0.22 -0.01 -0.04 -0.11 -0.01 0.01 0.23 -0.04 0.04 13 1 -0.03 -0.35 0.20 -0.02 -0.38 0.22 -0.04 0.21 -0.24 14 1 0.03 -0.35 -0.20 -0.02 0.38 0.22 0.04 0.21 0.24 15 16 0.00 0.00 0.00 0.08 0.00 -0.07 0.00 0.01 0.00 16 8 0.00 0.37 0.00 0.09 0.00 -0.08 0.00 0.01 0.00 17 8 0.00 -0.10 0.00 0.29 0.00 -0.04 0.00 0.22 0.00 18 1 0.02 0.01 -0.31 -0.05 -0.16 0.39 0.12 -0.22 0.37 19 1 -0.02 0.01 0.31 -0.05 0.16 0.39 -0.12 -0.22 -0.37 7 8 9 A A A Frequencies -- 350.1445 431.7736 460.5785 Red. masses -- 4.2882 2.8903 5.3892 Frc consts -- 0.3098 0.3175 0.6736 IR Inten -- 1.0710 3.6796 27.2420 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.02 0.00 -0.17 -0.02 -0.15 0.06 2 6 0.06 0.00 -0.01 0.02 0.00 -0.17 0.02 -0.15 -0.06 3 6 0.10 -0.02 -0.04 -0.02 -0.01 0.21 -0.07 -0.06 -0.02 4 6 0.11 0.00 0.04 0.02 0.00 -0.09 -0.03 0.07 0.05 5 6 0.11 0.00 0.04 0.02 0.00 -0.09 0.03 0.07 -0.05 6 6 0.10 0.02 -0.04 -0.02 0.01 0.21 0.07 -0.06 0.02 7 6 0.02 -0.04 0.10 0.01 -0.03 -0.01 -0.15 0.13 0.05 8 6 0.02 0.04 0.10 0.01 0.03 -0.01 0.15 0.13 -0.05 9 1 0.11 -0.02 -0.07 -0.06 -0.01 0.57 -0.21 -0.06 -0.02 10 1 0.09 0.02 0.09 0.02 0.00 -0.12 -0.08 0.13 0.12 11 1 0.09 -0.02 0.09 0.02 0.00 -0.12 0.08 0.13 -0.12 12 1 0.11 0.02 -0.07 -0.06 0.01 0.57 0.21 -0.06 0.02 13 1 0.09 -0.39 0.19 -0.11 -0.16 0.06 -0.15 0.14 0.04 14 1 0.09 0.39 0.19 -0.11 0.16 0.06 0.15 0.14 -0.04 15 16 -0.09 0.00 -0.12 0.01 0.00 0.00 0.00 0.19 0.00 16 8 -0.30 0.00 0.12 -0.01 0.00 0.03 0.00 -0.20 0.00 17 8 0.03 0.00 -0.10 -0.04 0.00 -0.01 0.00 -0.22 0.00 18 1 0.02 -0.18 0.36 0.12 -0.06 0.12 0.42 0.20 -0.06 19 1 0.02 0.18 0.36 0.12 0.06 0.12 -0.42 0.20 0.06 10 11 12 A A A Frequencies -- 506.0934 527.0084 561.3819 Red. masses -- 3.1201 11.3726 6.3881 Frc consts -- 0.4708 1.8610 1.1861 IR Inten -- 1.2090 41.8199 4.9850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.20 0.01 0.00 0.06 -0.20 -0.03 0.02 2 6 -0.01 0.02 -0.20 0.01 0.00 0.06 0.20 -0.03 -0.02 3 6 -0.01 -0.01 -0.08 -0.11 0.11 -0.03 0.19 0.11 -0.02 4 6 -0.04 -0.03 0.20 -0.22 0.00 -0.01 0.18 0.16 0.08 5 6 0.04 -0.03 -0.20 -0.22 0.00 -0.01 -0.18 0.16 -0.08 6 6 0.01 -0.01 0.08 -0.11 -0.11 -0.03 -0.19 0.11 0.02 7 6 0.05 0.01 0.01 0.16 -0.06 -0.01 -0.25 -0.11 -0.02 8 6 -0.05 0.01 -0.01 0.16 0.06 -0.01 0.25 -0.11 0.02 9 1 0.03 -0.01 -0.06 -0.14 0.11 -0.14 0.02 0.11 -0.04 10 1 -0.08 -0.02 0.44 -0.16 -0.10 -0.05 0.28 -0.02 0.17 11 1 0.08 -0.02 -0.44 -0.16 0.10 -0.05 -0.28 -0.02 -0.17 12 1 -0.03 -0.01 0.06 -0.14 -0.11 -0.14 -0.02 0.11 0.04 13 1 0.24 0.24 -0.11 0.23 -0.15 0.00 -0.25 -0.03 -0.04 14 1 -0.24 0.24 0.11 0.23 0.15 0.00 0.25 -0.03 0.04 15 16 0.00 -0.03 0.00 0.30 0.00 -0.09 0.00 -0.10 0.00 16 8 0.00 0.04 0.00 -0.03 0.00 0.41 0.00 -0.01 0.00 17 8 0.00 0.03 0.00 -0.32 0.00 -0.23 0.00 0.03 0.00 18 1 0.05 -0.15 0.21 0.10 -0.02 0.06 0.23 -0.15 0.06 19 1 -0.05 -0.15 -0.21 0.10 0.02 0.06 -0.23 -0.15 -0.06 13 14 15 A A A Frequencies -- 623.3784 686.8981 713.2023 Red. masses -- 6.3306 4.0765 3.3553 Frc consts -- 1.4494 1.1332 1.0056 IR Inten -- 3.6490 5.2369 1.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.02 0.02 0.01 -0.03 -0.02 0.00 0.20 2 6 0.18 0.00 -0.02 0.02 -0.01 -0.03 0.02 0.00 -0.20 3 6 -0.01 0.28 0.00 0.03 0.02 0.00 -0.02 -0.01 0.16 4 6 -0.20 0.02 -0.03 0.05 0.01 -0.01 0.03 0.01 -0.17 5 6 -0.20 -0.02 -0.03 0.05 -0.01 -0.01 -0.03 0.01 0.17 6 6 -0.01 -0.28 0.00 0.03 -0.02 0.00 0.02 -0.01 -0.16 7 6 0.15 0.17 0.06 -0.18 0.28 0.07 -0.02 0.03 0.09 8 6 0.15 -0.17 0.06 -0.18 -0.28 0.07 0.02 0.03 -0.09 9 1 -0.04 0.28 0.09 0.03 0.02 0.15 -0.05 -0.01 0.36 10 1 -0.08 -0.20 0.06 0.03 0.01 0.13 0.04 0.00 -0.25 11 1 -0.08 0.20 0.06 0.03 -0.01 0.13 -0.04 0.00 0.25 12 1 -0.04 -0.28 0.09 0.03 -0.02 0.15 0.05 -0.01 -0.36 13 1 0.19 0.13 0.06 -0.22 0.24 0.09 0.15 0.31 -0.04 14 1 0.19 -0.13 0.06 -0.22 -0.24 0.09 -0.15 0.31 0.04 15 16 -0.12 0.00 0.01 0.08 0.00 -0.04 0.00 -0.05 0.00 16 8 -0.07 0.00 -0.11 0.03 0.00 0.07 0.00 0.02 0.00 17 8 0.08 0.00 0.06 -0.01 0.00 -0.09 0.00 0.00 0.00 18 1 0.26 -0.12 0.03 -0.33 -0.32 0.07 0.16 -0.15 0.18 19 1 0.26 0.12 0.03 -0.33 0.32 0.07 -0.16 -0.15 -0.18 16 17 18 A A A Frequencies -- 761.7412 781.9027 790.0814 Red. masses -- 1.2547 3.5600 4.8609 Frc consts -- 0.4290 1.2823 1.7878 IR Inten -- 35.5088 4.2113 26.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.03 -0.10 0.03 -0.04 -0.04 0.09 2 6 0.01 0.01 -0.03 0.03 0.10 0.03 0.04 -0.04 -0.09 3 6 0.01 0.04 0.05 0.09 0.21 -0.01 0.08 0.01 0.03 4 6 0.00 0.00 0.06 0.02 0.02 -0.03 0.13 0.04 -0.02 5 6 0.00 0.00 0.06 0.02 -0.02 -0.03 -0.13 0.04 0.02 6 6 0.01 -0.04 0.05 0.09 -0.21 -0.01 -0.08 0.01 -0.03 7 6 -0.03 0.00 -0.02 -0.15 -0.16 -0.03 0.18 -0.19 -0.07 8 6 -0.03 0.00 -0.02 -0.15 0.16 -0.03 -0.18 -0.19 0.07 9 1 0.08 0.05 -0.38 0.17 0.22 0.19 0.01 0.02 0.18 10 1 0.08 -0.02 -0.55 0.08 -0.14 0.27 0.20 -0.09 0.04 11 1 0.08 0.02 -0.55 0.08 0.14 0.27 -0.20 -0.09 -0.04 12 1 0.08 -0.05 -0.38 0.17 -0.22 0.19 -0.01 0.02 -0.18 13 1 -0.11 -0.07 0.02 -0.19 -0.09 -0.05 0.39 -0.28 -0.09 14 1 -0.11 0.07 0.02 -0.19 0.09 -0.05 -0.39 -0.28 0.09 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.21 0.00 16 8 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.07 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 18 1 -0.02 -0.07 0.06 -0.33 0.13 -0.04 -0.17 -0.13 0.01 19 1 -0.02 0.07 0.06 -0.33 -0.13 -0.04 0.17 -0.13 -0.01 19 20 21 A A A Frequencies -- 864.0197 882.1625 922.3792 Red. masses -- 3.3526 1.5385 1.6922 Frc consts -- 1.4746 0.7054 0.8483 IR Inten -- 1.6405 3.8628 4.4993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.06 0.01 -0.02 0.00 0.01 0.00 -0.09 2 6 0.03 0.08 -0.06 -0.01 -0.02 0.00 -0.01 0.00 0.09 3 6 -0.04 0.13 -0.04 0.01 -0.05 -0.09 0.01 0.03 -0.05 4 6 -0.16 -0.10 -0.06 0.05 0.03 -0.05 -0.01 -0.01 -0.02 5 6 0.16 -0.10 0.06 -0.05 0.03 0.05 0.01 -0.01 0.02 6 6 0.04 0.13 0.04 -0.01 -0.05 0.09 -0.01 0.03 0.05 7 6 -0.11 -0.11 -0.09 0.02 0.06 -0.03 0.00 -0.05 0.11 8 6 0.11 -0.11 0.09 -0.02 0.06 0.03 0.00 -0.05 -0.11 9 1 0.10 0.12 0.40 -0.12 -0.06 0.55 0.00 0.03 0.23 10 1 -0.24 -0.02 0.16 0.02 0.02 0.32 -0.02 -0.03 0.17 11 1 0.24 -0.02 -0.16 -0.02 0.02 -0.32 0.02 -0.03 -0.17 12 1 -0.10 0.12 -0.40 0.12 -0.06 -0.55 0.00 0.03 -0.23 13 1 -0.09 -0.29 -0.03 -0.01 -0.10 0.03 -0.13 0.40 0.00 14 1 0.09 -0.29 0.03 0.01 -0.10 -0.03 0.13 0.40 0.00 15 16 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 16 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 1 0.16 0.04 -0.09 -0.04 0.17 -0.11 -0.13 -0.37 0.24 19 1 -0.16 0.04 0.09 0.04 0.17 0.11 0.13 -0.37 -0.24 22 23 24 A A A Frequencies -- 924.4516 958.6037 992.6713 Red. masses -- 1.5974 1.4719 1.2734 Frc consts -- 0.8043 0.7969 0.7393 IR Inten -- 2.3796 1.7934 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 2 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.01 0.00 -0.09 -0.01 0.00 0.05 4 6 -0.01 0.00 0.05 0.00 0.00 0.06 0.01 0.00 -0.10 5 6 -0.01 0.00 0.05 0.00 0.00 0.06 -0.01 0.00 0.10 6 6 0.00 0.00 -0.05 0.01 0.00 -0.09 0.01 0.00 -0.05 7 6 0.00 -0.04 0.12 0.00 0.02 -0.07 0.00 0.00 0.00 8 6 0.00 0.04 0.12 0.00 -0.02 -0.07 0.00 0.00 0.00 9 1 -0.03 -0.01 0.27 -0.07 0.00 0.51 0.04 0.00 -0.36 10 1 0.03 0.00 -0.32 0.04 0.00 -0.32 -0.07 0.00 0.59 11 1 0.03 0.00 -0.32 0.04 0.00 -0.32 0.07 0.00 -0.59 12 1 -0.03 0.01 0.27 -0.07 0.00 0.51 -0.04 0.00 0.36 13 1 0.02 0.37 -0.02 0.07 -0.23 -0.01 0.01 -0.01 0.00 14 1 0.02 -0.37 -0.02 0.07 0.23 -0.01 -0.01 -0.01 0.00 15 16 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 -0.06 -0.02 0.00 0.04 0.00 0.00 0.00 18 1 -0.05 0.32 -0.23 -0.03 -0.18 0.12 0.01 0.00 0.00 19 1 -0.05 -0.32 -0.23 -0.03 0.18 0.12 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1061.9231 1101.7593 1118.5889 Red. masses -- 2.2985 3.4456 1.6488 Frc consts -- 1.5271 2.4643 1.2155 IR Inten -- 4.8094 125.9731 2.5186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.03 0.01 0.04 0.01 -0.07 -0.05 2 6 -0.04 -0.02 0.00 -0.03 -0.01 0.04 -0.01 -0.07 0.05 3 6 -0.09 0.10 -0.01 0.04 0.01 -0.01 -0.02 0.12 -0.01 4 6 0.14 0.14 0.01 -0.02 -0.02 0.00 0.01 -0.05 0.00 5 6 0.14 -0.14 0.01 -0.02 0.02 0.00 -0.01 -0.05 0.00 6 6 -0.09 -0.10 -0.01 0.04 -0.01 -0.01 0.02 0.12 0.01 7 6 0.01 0.00 0.00 -0.03 0.02 -0.03 0.05 0.02 0.02 8 6 0.01 0.00 0.00 -0.03 -0.02 -0.03 -0.05 0.02 -0.02 9 1 -0.54 0.11 -0.06 0.18 0.01 0.08 -0.16 0.13 0.01 10 1 0.05 0.33 0.01 0.03 -0.09 0.00 0.18 -0.33 0.04 11 1 0.05 -0.33 0.01 0.03 0.09 0.00 -0.18 -0.33 -0.04 12 1 -0.54 -0.11 -0.06 0.18 -0.01 0.08 0.16 0.13 -0.01 13 1 0.01 0.00 0.00 -0.16 -0.10 0.04 0.27 0.03 -0.03 14 1 0.01 0.00 0.00 -0.16 0.10 0.04 -0.27 0.03 0.03 15 16 -0.01 0.00 0.00 -0.13 0.00 0.05 0.00 -0.02 0.00 16 8 0.02 0.00 0.01 0.18 0.00 0.13 0.00 0.01 0.00 17 8 0.01 0.00 -0.03 0.06 0.00 -0.25 0.00 0.01 0.00 18 1 0.16 0.04 -0.01 0.57 0.10 0.00 0.45 0.11 0.00 19 1 0.16 -0.04 -0.01 0.57 -0.10 0.00 -0.45 0.11 0.00 28 29 30 A A A Frequencies -- 1139.7311 1142.2031 1192.7147 Red. masses -- 1.3530 1.4536 1.7244 Frc consts -- 1.0355 1.1174 1.4453 IR Inten -- 75.1489 0.0601 0.3998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.05 -0.07 0.05 0.11 0.08 0.04 2 6 0.01 0.00 -0.05 0.05 -0.07 -0.05 -0.11 0.08 -0.04 3 6 -0.01 0.00 0.01 -0.02 0.07 0.01 -0.05 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.07 0.01 0.01 5 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.07 0.01 -0.01 6 6 -0.01 0.00 0.01 0.02 0.07 -0.01 0.05 -0.02 0.00 7 6 -0.01 0.00 0.01 0.02 0.04 -0.02 0.02 -0.06 -0.02 8 6 -0.01 0.00 0.01 -0.02 0.04 0.02 -0.02 -0.06 0.02 9 1 -0.03 0.00 -0.06 -0.24 0.08 -0.06 -0.08 -0.01 -0.03 10 1 0.00 0.01 0.00 0.10 -0.22 0.00 0.19 -0.19 0.02 11 1 0.00 -0.01 0.00 -0.10 -0.22 0.00 -0.19 -0.19 -0.02 12 1 -0.03 0.00 -0.06 0.24 0.08 0.06 0.08 -0.01 0.03 13 1 0.56 -0.10 -0.08 -0.34 0.01 0.06 -0.54 0.11 0.04 14 1 0.56 0.10 -0.08 0.34 0.01 -0.06 0.54 0.11 -0.04 15 16 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.09 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.39 -0.05 -0.03 -0.49 -0.01 -0.03 0.28 0.06 -0.04 19 1 -0.39 0.05 -0.03 0.49 -0.01 0.03 -0.28 0.06 0.04 31 32 33 A A A Frequencies -- 1196.3998 1224.6910 1229.9627 Red. masses -- 1.1111 1.6155 1.6301 Frc consts -- 0.9370 1.4276 1.4529 IR Inten -- 0.5550 3.4378 26.1853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.04 -0.08 0.01 0.11 0.00 0.02 2 6 -0.02 0.01 0.00 0.04 -0.08 -0.01 0.11 0.00 0.02 3 6 0.03 0.01 0.00 0.06 0.03 0.01 -0.01 -0.04 0.00 4 6 -0.02 0.05 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 5 6 -0.02 -0.05 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 6 6 0.03 -0.01 0.00 -0.06 0.03 -0.01 -0.01 0.04 0.00 7 6 0.00 0.01 0.00 0.11 0.00 -0.01 0.05 -0.04 -0.02 8 6 0.00 -0.01 0.00 -0.11 0.00 0.01 0.05 0.04 -0.02 9 1 0.36 0.01 0.04 0.45 0.03 0.04 -0.24 -0.05 -0.01 10 1 -0.29 0.52 -0.03 -0.14 0.19 -0.02 -0.16 0.21 -0.01 11 1 -0.29 -0.52 -0.03 0.14 0.19 0.02 -0.16 -0.21 -0.01 12 1 0.36 -0.01 0.04 -0.45 0.03 -0.04 -0.24 0.05 -0.01 13 1 0.05 -0.01 0.00 -0.35 0.15 0.05 -0.40 0.08 0.04 14 1 0.05 0.01 0.00 0.35 0.15 -0.05 -0.40 -0.08 0.04 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.07 18 1 0.03 0.01 -0.01 0.20 0.13 -0.07 -0.40 -0.12 0.06 19 1 0.03 -0.01 -0.01 -0.20 0.13 0.07 -0.40 0.12 0.06 34 35 36 A A A Frequencies -- 1270.5302 1329.2657 1331.2817 Red. masses -- 3.1811 9.8935 1.4929 Frc consts -- 3.0255 10.2997 1.5589 IR Inten -- 18.2216 172.9272 0.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.14 0.01 -0.01 0.02 -0.02 -0.10 0.06 -0.01 2 6 0.16 -0.14 0.01 -0.01 -0.02 -0.02 0.10 0.06 0.01 3 6 0.07 -0.05 0.01 0.01 0.00 0.00 0.04 -0.02 0.00 4 6 -0.08 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.08 -0.04 -0.01 -0.01 -0.01 0.00 0.01 -0.04 0.00 6 6 0.07 0.05 0.01 0.01 0.00 0.00 -0.04 -0.02 0.00 7 6 -0.18 -0.03 0.00 -0.05 0.01 -0.03 0.06 -0.02 0.00 8 6 -0.18 0.03 0.00 -0.05 -0.01 -0.03 -0.06 -0.02 0.00 9 1 -0.35 -0.06 -0.05 0.01 0.00 -0.01 -0.57 -0.03 -0.07 10 1 -0.13 0.11 -0.02 0.02 -0.02 0.00 -0.18 0.24 -0.02 11 1 -0.13 -0.11 -0.02 0.02 0.02 0.00 0.18 0.24 0.02 12 1 -0.35 0.06 -0.05 0.01 0.00 -0.01 0.57 -0.03 0.07 13 1 0.21 -0.16 -0.04 0.47 -0.19 -0.07 -0.09 0.11 0.00 14 1 0.21 0.16 -0.04 0.47 0.19 -0.07 0.09 0.11 0.00 15 16 0.02 0.00 -0.02 0.14 0.00 0.35 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 0.00 17 8 -0.01 0.00 0.05 0.05 0.00 -0.37 0.00 0.00 0.00 18 1 0.32 0.24 -0.10 -0.08 -0.07 0.05 0.19 0.07 -0.04 19 1 0.32 -0.24 -0.10 -0.08 0.07 0.05 -0.19 0.07 0.04 37 38 39 A A A Frequencies -- 1353.8437 1474.6797 1482.0396 Red. masses -- 5.2095 1.1154 1.1319 Frc consts -- 5.6257 1.4291 1.4649 IR Inten -- 0.0746 4.2397 1.2750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.23 -0.02 -0.02 0.00 -0.01 0.02 0.02 0.00 2 6 -0.17 -0.23 -0.02 0.02 0.00 0.01 0.02 -0.02 0.00 3 6 0.22 0.01 0.03 -0.01 -0.02 0.00 -0.02 0.01 0.00 4 6 -0.10 0.21 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 5 6 -0.10 -0.21 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 6 6 0.22 -0.01 0.03 0.01 -0.02 0.00 -0.02 -0.01 0.00 7 6 0.08 -0.03 0.00 -0.02 -0.05 -0.01 -0.03 -0.06 -0.01 8 6 0.08 0.03 0.00 0.02 -0.05 0.01 -0.03 0.06 -0.01 9 1 -0.03 0.01 0.00 0.04 -0.02 0.00 0.05 0.01 0.01 10 1 0.19 -0.28 0.02 0.05 -0.11 0.01 0.00 0.01 0.00 11 1 0.19 0.28 0.02 -0.05 -0.11 -0.01 0.00 -0.01 0.00 12 1 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.05 -0.01 0.01 13 1 -0.15 0.19 -0.02 0.14 0.44 -0.19 0.13 0.45 -0.19 14 1 -0.15 -0.19 -0.02 -0.14 0.44 0.19 0.13 -0.45 -0.19 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.13 0.08 -0.14 0.26 -0.38 0.14 -0.26 0.39 19 1 -0.33 0.13 0.08 0.14 0.26 0.38 0.14 0.26 0.39 40 41 42 A A A Frequencies -- 1506.3746 1530.4954 1636.1686 Red. masses -- 2.2978 2.4251 5.8848 Frc consts -- 3.0720 3.3469 9.2820 IR Inten -- 7.5551 18.9302 0.7002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.02 0.08 0.15 0.01 0.09 -0.27 0.01 2 6 0.13 0.05 0.02 0.08 -0.15 0.01 0.09 0.27 0.01 3 6 -0.02 -0.09 0.00 -0.17 0.00 -0.02 -0.03 -0.16 0.00 4 6 -0.13 0.11 -0.01 0.05 0.07 0.01 -0.08 0.33 -0.01 5 6 0.13 0.11 0.01 0.05 -0.07 0.01 -0.08 -0.33 -0.01 6 6 0.02 -0.09 0.00 -0.17 0.00 -0.02 -0.03 0.16 0.00 7 6 0.05 0.01 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 8 6 -0.05 0.01 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 9 1 0.08 -0.12 0.01 0.56 0.00 0.07 0.10 -0.17 0.01 10 1 0.24 -0.55 0.02 0.19 -0.16 0.02 0.31 -0.33 0.03 11 1 -0.24 -0.55 -0.02 0.19 0.16 0.02 0.31 0.33 0.03 12 1 -0.08 -0.12 -0.01 0.56 0.00 0.07 0.10 0.17 0.01 13 1 -0.07 -0.12 0.07 -0.09 -0.09 0.04 0.07 0.05 -0.03 14 1 0.07 -0.12 -0.07 -0.09 0.09 0.04 0.07 -0.05 -0.03 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 0.13 -0.07 0.13 -0.13 0.07 -0.09 0.14 -0.04 0.07 19 1 -0.13 -0.07 -0.13 -0.13 -0.07 -0.09 0.14 0.04 0.07 43 44 45 A A A Frequencies -- 1665.6186 3080.9498 3081.7617 Red. masses -- 6.1334 1.0593 1.0595 Frc consts -- 10.0254 5.9245 5.9286 IR Inten -- 0.0736 2.3405 5.3727 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.25 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.19 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 -0.01 0.02 0.04 0.03 -0.02 -0.04 -0.03 8 6 0.03 0.00 0.01 -0.02 0.04 -0.03 -0.02 0.04 -0.03 9 1 -0.44 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.44 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.01 0.00 -0.12 -0.16 -0.56 0.12 0.17 0.56 14 1 0.01 -0.01 0.00 0.12 -0.16 0.56 0.12 -0.17 0.56 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 -0.06 -0.01 -0.01 0.06 -0.28 -0.25 0.06 -0.28 -0.25 19 1 0.06 -0.01 0.01 -0.06 -0.28 0.25 0.06 0.28 -0.25 46 47 48 A A A Frequencies -- 3143.1411 3143.2185 3186.2616 Red. masses -- 1.1066 1.1057 1.0859 Frc consts -- 6.4411 6.4364 6.4954 IR Inten -- 0.5501 0.0780 2.1856 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 6 0.00 0.03 -0.06 0.00 0.03 -0.06 0.00 0.00 0.00 8 6 0.00 -0.03 -0.06 0.00 0.03 0.06 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.50 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.25 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.25 0.05 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.50 -0.01 13 1 0.08 0.11 0.34 0.08 0.11 0.35 0.00 0.00 0.00 14 1 0.08 -0.11 0.34 -0.08 0.11 -0.35 0.00 0.00 0.00 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 -0.10 0.45 0.38 0.10 -0.45 -0.38 0.00 0.01 0.01 19 1 -0.10 -0.45 0.38 -0.10 -0.45 0.38 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 3191.9086 3202.1203 3213.8553 Red. masses -- 1.0892 1.0932 1.0974 Frc consts -- 6.5383 6.6043 6.6786 IR Inten -- 1.9439 22.5901 20.0973 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 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.03 -0.01 5 6 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.05 0.03 -0.01 6 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.64 0.01 0.00 0.50 0.01 0.00 0.29 0.00 10 1 -0.25 -0.15 -0.03 0.43 0.25 0.05 0.55 0.32 0.06 11 1 -0.25 0.15 -0.03 -0.43 0.25 -0.05 0.55 -0.32 0.06 12 1 0.00 -0.64 0.01 0.00 0.50 -0.01 0.00 -0.29 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 721.675742702.386293016.18835 X 0.99999 0.00000 0.00505 Y 0.00000 1.00000 0.00000 Z -0.00505 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12002 0.03205 0.02872 Rotational constants (GHZ): 2.50076 0.66783 0.59835 Zero-point vibrational energy 384455.7 (Joules/Mol) 91.88712 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.08 212.17 342.61 354.80 433.70 (Kelvin) 453.71 503.78 621.23 662.67 728.15 758.25 807.70 896.90 988.29 1026.14 1095.97 1124.98 1136.75 1243.13 1269.23 1327.10 1330.08 1379.22 1428.23 1527.87 1585.18 1609.40 1639.82 1643.37 1716.05 1721.35 1762.06 1769.64 1828.01 1912.51 1915.41 1947.88 2121.73 2132.32 2167.33 2202.04 2354.08 2396.45 4432.79 4433.96 4522.27 4522.38 4584.31 4592.44 4607.13 4624.02 Zero-point correction= 0.146431 (Hartree/Particle) Thermal correction to Energy= 0.155227 Thermal correction to Enthalpy= 0.156171 Thermal correction to Gibbs Free Energy= 0.112160 Sum of electronic and zero-point Energies= -858.099500 Sum of electronic and thermal Energies= -858.090705 Sum of electronic and thermal Enthalpies= -858.089761 Sum of electronic and thermal Free Energies= -858.133771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.406 35.180 92.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.154 Vibrational 95.629 29.218 21.209 Vibration 1 0.596 1.975 4.557 Vibration 2 0.617 1.905 2.705 Vibration 3 0.656 1.782 1.817 Vibration 4 0.661 1.768 1.755 Vibration 5 0.693 1.671 1.409 Vibration 6 0.703 1.644 1.334 Vibration 7 0.727 1.575 1.166 Vibration 8 0.793 1.401 0.853 Vibration 9 0.818 1.337 0.764 Vibration 10 0.861 1.236 0.643 Vibration 11 0.882 1.190 0.594 Vibration 12 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.256992D-51 -51.590081 -118.790552 Total V=0 0.580181D+16 15.763564 36.296947 Vib (Bot) 0.345768D-65 -65.461216 -150.730020 Vib (Bot) 1 0.362108D+01 0.558839 1.286773 Vib (Bot) 2 0.137604D+01 0.138630 0.319207 Vib (Bot) 3 0.824137D+00 -0.084001 -0.193418 Vib (Bot) 4 0.792721D+00 -0.100880 -0.232285 Vib (Bot) 5 0.630398D+00 -0.200385 -0.461404 Vib (Bot) 6 0.597768D+00 -0.223468 -0.514553 Vib (Bot) 7 0.526875D+00 -0.278293 -0.640792 Vib (Bot) 8 0.402983D+00 -0.394713 -0.908861 Vib (Bot) 9 0.369115D+00 -0.432838 -0.996646 Vib (Bot) 10 0.322988D+00 -0.490813 -1.130139 Vib (Bot) 11 0.304311D+00 -0.516683 -1.189707 Vib (Bot) 12 0.276484D+00 -0.558330 -1.285602 Vib (V=0) 0.780601D+02 1.892429 4.357479 Vib (V=0) 1 0.415544D+01 0.618617 1.424419 Vib (V=0) 2 0.196406D+01 0.293155 0.675015 Vib (V=0) 3 0.146395D+01 0.165527 0.381139 Vib (V=0) 4 0.143723D+01 0.157527 0.362720 Vib (V=0) 5 0.130461D+01 0.115482 0.265906 Vib (V=0) 6 0.127931D+01 0.106976 0.246322 Vib (V=0) 7 0.122636D+01 0.088618 0.204049 Vib (V=0) 8 0.114218D+01 0.057735 0.132939 Vib (V=0) 9 0.112149D+01 0.049794 0.114656 Vib (V=0) 10 0.109525D+01 0.039513 0.090982 Vib (V=0) 11 0.108532D+01 0.035560 0.081879 Vib (V=0) 12 0.107135D+01 0.029932 0.068922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.868201D+06 5.938620 13.674179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000493 -0.000006845 0.000000868 2 6 -0.000000489 0.000006843 0.000000889 3 6 -0.000006068 0.000000272 -0.000000700 4 6 0.000005522 -0.000008492 0.000000696 5 6 0.000005526 0.000008486 0.000000722 6 6 -0.000006068 -0.000000267 -0.000000701 7 6 0.000006890 0.000001408 -0.000000754 8 6 0.000006890 -0.000001409 -0.000000758 9 1 0.000001039 -0.000000343 0.000000187 10 1 -0.000000629 0.000001687 0.000000561 11 1 -0.000000630 -0.000001688 0.000000556 12 1 0.000001039 0.000000342 0.000000188 13 1 -0.000001481 -0.000001348 0.000001642 14 1 -0.000001481 0.000001344 0.000001646 15 16 -0.000006232 -0.000000003 0.000002735 16 8 -0.000001506 -0.000000002 0.000001632 17 8 0.000000940 0.000000011 -0.000007565 18 1 -0.000001385 0.000001770 -0.000000920 19 1 -0.000001386 -0.000001767 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008492 RMS 0.000003300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007287 RMS 0.000001521 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 --- 0.00146 0.00690 0.01100 0.01673 0.01753 Eigenvalues --- 0.01971 0.02164 0.02494 0.02750 0.02766 Eigenvalues --- 0.02930 0.03249 0.04519 0.04570 0.05598 Eigenvalues --- 0.05827 0.06438 0.06612 0.07797 0.10254 Eigenvalues --- 0.11129 0.11487 0.11679 0.12422 0.12572 Eigenvalues --- 0.12661 0.15414 0.16277 0.17728 0.19258 Eigenvalues --- 0.19293 0.20862 0.23006 0.27754 0.27813 Eigenvalues --- 0.31031 0.33957 0.33974 0.34786 0.34816 Eigenvalues --- 0.35847 0.35988 0.36090 0.36320 0.38610 Eigenvalues --- 0.41914 0.46008 0.47478 0.51029 0.58457 Eigenvalues --- 0.59823 Angle between quadratic step and forces= 60.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002631 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 2.65766 0.00000 0.00000 0.00002 0.00002 2.65768 R2 2.63795 0.00000 0.00000 -0.00001 -0.00001 2.63794 R3 2.84786 0.00000 0.00000 -0.00001 -0.00001 2.84785 R4 2.63795 0.00000 0.00000 -0.00001 -0.00001 2.63794 R5 2.84786 0.00000 0.00000 -0.00001 -0.00001 2.84785 R6 2.63632 0.00001 0.00000 0.00002 0.00002 2.63634 R7 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64096 -0.00001 0.00000 -0.00002 -0.00002 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63632 0.00001 0.00000 0.00002 0.00002 2.63634 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R14 3.47759 0.00000 0.00000 0.00002 0.00002 3.47761 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R17 3.47759 0.00000 0.00000 0.00002 0.00002 3.47761 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R20 2.77835 -0.00001 0.00000 -0.00001 -0.00001 2.77834 A1 2.09452 0.00000 0.00000 -0.00001 -0.00001 2.09451 A2 2.01208 0.00000 0.00000 0.00000 0.00000 2.01208 A3 2.17655 0.00000 0.00000 0.00001 0.00001 2.17656 A4 2.09452 0.00000 0.00000 -0.00001 -0.00001 2.09451 A5 2.01208 0.00000 0.00000 0.00000 0.00000 2.01208 A6 2.17655 0.00000 0.00000 0.00001 0.00001 2.17656 A7 2.09008 0.00000 0.00000 0.00001 0.00001 2.09009 A8 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A9 2.09799 0.00000 0.00000 -0.00002 -0.00002 2.09797 A10 2.09854 0.00000 0.00000 0.00000 0.00000 2.09853 A11 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09028 A12 2.09432 0.00000 0.00000 0.00002 0.00002 2.09434 A13 2.09854 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09432 0.00000 0.00000 0.00002 0.00002 2.09434 A15 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09028 A16 2.09008 0.00000 0.00000 0.00001 0.00001 2.09009 A17 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A18 2.09799 0.00000 0.00000 -0.00002 -0.00002 2.09797 A19 1.98336 0.00000 0.00000 0.00002 0.00002 1.98338 A20 1.81764 0.00000 0.00000 0.00000 0.00000 1.81764 A21 1.99493 0.00000 0.00000 0.00001 0.00001 1.99494 A22 1.86666 0.00000 0.00000 -0.00001 -0.00001 1.86666 A23 1.91034 0.00000 0.00000 -0.00003 -0.00003 1.91032 A24 1.88149 0.00000 0.00000 0.00000 0.00000 1.88149 A25 1.98336 0.00000 0.00000 0.00002 0.00002 1.98338 A26 1.81764 0.00000 0.00000 0.00000 0.00000 1.81764 A27 1.99493 0.00000 0.00000 0.00001 0.00001 1.99494 A28 1.86666 0.00000 0.00000 -0.00001 -0.00001 1.86666 A29 1.91034 0.00000 0.00000 -0.00003 -0.00003 1.91032 A30 1.88149 0.00000 0.00000 0.00000 0.00000 1.88149 A31 1.64214 0.00000 0.00000 -0.00001 -0.00001 1.64213 A32 1.93336 0.00000 0.00000 0.00002 0.00002 1.93338 A33 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89624 A34 1.93336 0.00000 0.00000 0.00002 0.00002 1.93338 A35 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89624 A36 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13353 0.00000 0.00000 0.00001 0.00001 -3.13352 D3 3.13353 0.00000 0.00000 -0.00001 -0.00001 3.13352 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01082 0.00000 0.00000 0.00001 0.00001 -0.01081 D6 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D7 3.13964 0.00000 0.00000 0.00002 0.00002 3.13966 D8 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00410 D9 1.71939 0.00000 0.00000 -0.00001 -0.00001 1.71938 D10 -0.30535 0.00000 0.00000 -0.00002 -0.00002 -0.30536 D11 -2.35381 0.00000 0.00000 -0.00002 -0.00002 -2.35383 D12 -1.43070 0.00000 0.00000 -0.00002 -0.00002 -1.43072 D13 2.82775 0.00000 0.00000 -0.00002 -0.00002 2.82773 D14 0.77929 0.00000 0.00000 -0.00003 -0.00003 0.77926 D15 0.01082 0.00000 0.00000 -0.00001 -0.00001 0.01081 D16 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861 D17 -3.13964 0.00000 0.00000 -0.00002 -0.00002 -3.13966 D18 0.00411 0.00000 0.00000 -0.00001 -0.00001 0.00410 D19 -1.71939 0.00000 0.00000 0.00001 0.00001 -1.71938 D20 0.30535 0.00000 0.00000 0.00002 0.00002 0.30536 D21 2.35381 0.00000 0.00000 0.00002 0.00002 2.35383 D22 1.43070 0.00000 0.00000 0.00002 0.00002 1.43072 D23 -2.82775 0.00000 0.00000 0.00002 0.00002 -2.82773 D24 -0.77929 0.00000 0.00000 0.00003 0.00003 -0.77926 D25 -0.01085 0.00000 0.00000 0.00001 0.00001 -0.01084 D26 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D27 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D28 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D31 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01085 0.00000 0.00000 -0.00001 -0.00001 0.01084 D34 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D35 -3.13941 0.00000 0.00000 -0.00001 -0.00001 -3.13942 D36 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D37 0.41031 0.00000 0.00000 0.00002 0.00002 0.41034 D38 2.40072 0.00000 0.00000 0.00004 0.00004 2.40076 D39 -1.53136 0.00000 0.00000 0.00004 0.00004 -1.53132 D40 -1.69460 0.00000 0.00000 0.00000 0.00000 -1.69460 D41 0.29580 0.00000 0.00000 0.00002 0.00002 0.29582 D42 2.64690 0.00000 0.00000 0.00002 0.00002 2.64692 D43 2.53576 0.00000 0.00000 0.00004 0.00004 2.53580 D44 -1.75702 0.00000 0.00000 0.00006 0.00006 -1.75696 D45 0.59408 0.00000 0.00000 0.00005 0.00005 0.59414 D46 -0.41031 0.00000 0.00000 -0.00002 -0.00002 -0.41034 D47 -2.40072 0.00000 0.00000 -0.00004 -0.00004 -2.40076 D48 1.53136 0.00000 0.00000 -0.00004 -0.00004 1.53132 D49 1.69460 0.00000 0.00000 0.00000 0.00000 1.69460 D50 -0.29580 0.00000 0.00000 -0.00002 -0.00002 -0.29582 D51 -2.64690 0.00000 0.00000 -0.00002 -0.00002 -2.64692 D52 -2.53576 0.00000 0.00000 -0.00004 -0.00004 -2.53580 D53 1.75702 0.00000 0.00000 -0.00006 -0.00006 1.75696 D54 -0.59408 0.00000 0.00000 -0.00005 -0.00005 -0.59414 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-7.843684D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,8) 1.507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8403 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8403 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4696 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0071 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.2839 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0071 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.2839 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7072 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7528 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0412 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2059 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2373 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7652 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9957 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2373 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9957 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7652 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7528 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0412 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2059 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6383 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.1431 -DE/DX = 0.0 ! ! A21 A(1,7,19) 114.301 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.952 -DE/DX = 0.0 ! ! A23 A(13,7,19) 109.4547 -DE/DX = 0.0 ! ! A24 A(15,7,19) 107.8016 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6383 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.1431 -DE/DX = 0.0 ! ! A27 A(2,8,18) 114.301 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.952 -DE/DX = 0.0 ! ! A29 A(14,8,18) 109.4547 -DE/DX = 0.0 ! ! A30 A(15,8,18) 107.8016 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.0878 -DE/DX = 0.0 ! ! A32 A(7,15,16) 110.7731 -DE/DX = 0.0 ! ! A33 A(7,15,17) 108.6474 -DE/DX = 0.0 ! ! A34 A(8,15,16) 110.7731 -DE/DX = 0.0 ! ! A35 A(8,15,17) 108.6474 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6525 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5378 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6202 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2562 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8881 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2354 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.514 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.495 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -134.8633 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.9728 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0182 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 44.6499 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6202 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2562 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8881 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.2354 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.514 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.495 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 134.8633 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.9728 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0182 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -44.6499 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6216 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8749 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2546 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2489 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5024 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5024 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6216 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2546 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8749 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2489 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.5092 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 137.5512 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -87.7407 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.0937 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 16.9482 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 151.6564 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 145.2884 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -100.6697 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 34.0384 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.5092 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -137.5512 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 87.7407 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.0937 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -16.9482 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -151.6564 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -145.2884 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 100.6697 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 11:11:32 2016.