Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10604. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product m in.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- exo product min --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.79672 -0.45672 1.21945 C -3.44295 -0.48932 0.994 C -2.75596 0.67567 0.55475 C -3.48872 1.87375 0.35264 C -4.88981 1.87921 0.59391 C -5.52767 0.73913 1.01749 H -1.16484 -0.08674 -0.41865 H -5.33043 -1.35657 1.55918 H -2.86681 -1.41399 1.14821 C -1.35458 0.67035 0.31328 C -2.8009 3.03838 -0.08653 H -5.44888 2.8132 0.43402 H -6.61151 0.73983 1.20508 H -2.9794 3.8017 0.64174 S -0.71624 1.80961 -0.11046 O -1.44712 3.00576 -0.31227 O -0.50223 2.31805 1.33806 H -3.26387 3.35094 -0.99915 H -0.88037 0.36419 1.22229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(15,17) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A32 A(10,15,17) 92.7493 estimate D2E/DX2 ! ! A33 A(16,15,17) 85.8354 estimate D2E/DX2 ! ! A34 A(11,16,15) 120.3669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 86.7901 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -150.712 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -35.7077 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -122.5059 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -0.0078 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -90.7598 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.796718 -0.456720 1.219450 2 6 0 -3.442949 -0.489323 0.993998 3 6 0 -2.755956 0.675673 0.554749 4 6 0 -3.488723 1.873750 0.352636 5 6 0 -4.889810 1.879205 0.593907 6 6 0 -5.527670 0.739129 1.017492 7 1 0 -1.164835 -0.086742 -0.418646 8 1 0 -5.330427 -1.356570 1.559176 9 1 0 -2.866807 -1.413990 1.148213 10 6 0 -1.354583 0.670345 0.313280 11 6 0 -2.800902 3.038376 -0.086533 12 1 0 -5.448878 2.813196 0.434018 13 1 0 -6.611509 0.739830 1.205081 14 1 0 -2.979395 3.801700 0.641735 15 16 0 -0.716239 1.809614 -0.110455 16 8 0 -1.447120 3.005765 -0.312272 17 8 0 -0.502226 2.318051 1.338058 18 1 0 -3.263865 3.350945 -0.999148 19 1 0 -0.880373 0.364193 1.222288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 4.853373 3.733614 2.426677 2.811625 4.233162 16 O 5.055174 4.231468 2.809645 2.427284 3.733954 17 O 5.114302 4.080144 2.896597 3.176102 4.471827 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 S 5.056488 1.972912 5.839788 4.074409 1.372941 16 O 4.853535 3.107185 6.132892 4.866494 2.419517 17 O 5.277390 3.050915 6.071512 4.422150 2.119343 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 S 2.419968 4.868418 6.134271 3.107422 0.000000 16 O 1.372861 4.075304 5.840183 1.972691 1.416225 17 O 2.798613 5.052902 6.311244 2.970261 1.550000 18 H 1.070000 2.667850 4.783646 1.725283 3.107390 19 H 3.542978 5.243112 5.743459 4.069323 1.972912 16 17 18 19 16 O 0.000000 17 O 2.022217 0.000000 18 H 1.972691 3.762453 0.000000 19 H 3.107085 1.993478 4.420011 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 -2.859514 -0.883215 0.063870 2 6 0 -1.615759 -1.450025 -0.064119 3 6 0 -0.453414 -0.633393 -0.128809 4 6 0 -0.596024 0.776557 -0.058898 5 6 0 -1.895998 1.336707 0.073714 6 6 0 -3.001412 0.523964 0.133472 7 1 0 0.844000 -1.786663 -1.152099 8 1 0 -3.760156 -1.512753 0.114046 9 1 0 -1.495853 -2.542425 -0.119020 10 6 0 0.846903 -1.193512 -0.261558 11 6 0 0.566902 1.592490 -0.123550 12 1 0 -1.995813 2.431089 0.126855 13 1 0 -4.008612 0.953993 0.236038 14 1 0 0.583069 2.187010 0.765936 15 16 0 1.952455 -0.381655 -0.321638 16 8 0 1.810717 1.025728 -0.251816 17 8 0 2.091390 -0.330940 1.221289 18 1 0 0.438077 2.257555 -0.951796 19 1 0 0.989049 -1.857059 0.565727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4350454 0.8207309 0.6674188 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.403698874920 -1.669034829727 0.120696546231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.053341142627 -2.740149732045 -0.121167001136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.856828991856 -1.196939655859 -0.243413668350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.126321776009 1.467480636041 -0.111300207526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.582916609579 2.526010656349 0.139299628445 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.671846606913 0.990148281395 0.252224815989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.594929084770 -3.376303620492 -2.177152133798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.105664476512 -2.858688186748 0.215516320113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.826752785340 -4.804487896836 -0.224914485722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.600414290169 -2.255411668335 -0.494272676112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.071289150593 3.009369155698 -0.233475148969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.771539360369 4.594092949701 0.239721652466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.575178653169 1.802785864486 0.446047109552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.101841626864 4.132849294513 1.447408873251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.689604822611 -0.721224336437 -0.607808226786 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.421759623799 1.938345316721 -0.475862652149 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.952154581247 -0.625385921071 2.307901957466 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.827845429115 4.266161123231 -1.798633680226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.869031699353 -3.509332371157 1.069069798966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.5711918301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.201922077642 A.U. after 22 cycles NFock= 21 Conv=0.77D-08 -V/T= 1.0058 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32507 -1.14764 -1.11658 -1.04095 -0.98856 Alpha occ. eigenvalues -- -0.91599 -0.90728 -0.82649 -0.80127 -0.69898 Alpha occ. eigenvalues -- -0.67828 -0.65161 -0.64021 -0.60080 -0.59278 Alpha occ. eigenvalues -- -0.57199 -0.54979 -0.54145 -0.51269 -0.49840 Alpha occ. eigenvalues -- -0.47175 -0.46583 -0.44223 -0.43097 -0.37461 Alpha occ. eigenvalues -- -0.35942 -0.35641 -0.33338 -0.29486 Alpha virt. eigenvalues -- -0.00639 -0.00325 0.03306 0.05807 0.07907 Alpha virt. eigenvalues -- 0.09351 0.10573 0.12185 0.14238 0.15158 Alpha virt. eigenvalues -- 0.15413 0.15928 0.16257 0.16553 0.17865 Alpha virt. eigenvalues -- 0.19075 0.19307 0.19575 0.20008 0.20963 Alpha virt. eigenvalues -- 0.21016 0.21393 0.21945 0.29599 0.30738 Alpha virt. eigenvalues -- 0.31308 0.33239 0.34370 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32507 -1.14764 -1.11658 -1.04095 -0.98856 1 1 C 1S 0.00186 -0.08201 0.28676 -0.37504 -0.11032 2 1PX 0.00764 -0.04094 0.09446 -0.05431 -0.09898 3 1PY 0.00137 -0.00932 0.06696 -0.05586 0.12910 4 1PZ -0.00055 0.00333 -0.00624 0.00300 0.01482 5 2 C 1S 0.03371 -0.15445 0.27985 -0.23771 -0.37135 6 1PX 0.03547 -0.05044 -0.01806 0.12160 -0.06151 7 1PY 0.01279 -0.03706 0.11884 -0.05693 -0.00966 8 1PZ -0.00219 0.00342 0.00423 -0.01289 0.00980 9 3 C 1S 0.18968 -0.25077 0.29225 0.07297 -0.29746 10 1PX 0.11448 -0.04748 -0.12199 0.14646 0.03600 11 1PY 0.01023 0.06862 0.09533 0.07132 0.15989 12 1PZ -0.00730 0.00785 0.00767 -0.01594 0.01970 13 4 C 1S 0.11955 -0.03601 0.43029 0.24562 0.17831 14 1PX 0.07478 0.06256 -0.04624 0.17614 -0.10019 15 1PY -0.04014 0.08821 -0.01050 0.08904 0.17379 16 1PZ -0.00742 -0.00211 -0.00230 -0.01701 0.02136 17 5 C 1S 0.01060 -0.05153 0.35549 -0.08245 0.39483 18 1PX 0.01685 0.00797 0.04760 0.15358 -0.00666 19 1PY -0.00838 0.03620 -0.11182 0.08573 -0.01108 20 1PZ -0.00166 0.00088 -0.01056 -0.01011 -0.00001 21 6 C 1S 0.00041 -0.06576 0.30035 -0.32406 0.24158 22 1PX 0.00504 -0.02706 0.11756 -0.03777 0.07069 23 1PY -0.00162 0.01567 -0.03338 0.08352 0.11923 24 1PZ -0.00048 0.00307 -0.01220 0.00717 -0.00135 25 7 H 1S 0.13549 -0.18026 -0.02574 0.06672 -0.08463 26 8 H 1S -0.00108 -0.02093 0.07871 -0.13288 -0.04594 27 9 H 1S 0.01510 -0.05949 0.07324 -0.07296 -0.16650 28 10 C 1S 0.40369 -0.40751 -0.07009 0.14173 -0.11327 29 1PX 0.08334 -0.00228 -0.13253 -0.05650 0.20395 30 1PY 0.13038 0.01507 0.01439 0.00739 0.03805 31 1PZ 0.01554 -0.00278 -0.00599 -0.01985 0.04461 32 11 C 1S 0.15812 0.22795 0.29933 0.41427 0.05383 33 1PX 0.06272 0.16260 -0.06301 -0.08674 -0.16279 34 1PY -0.10749 -0.05734 -0.04329 -0.00411 0.03492 35 1PZ -0.00758 -0.02062 -0.00451 -0.00473 0.03009 36 12 H 1S 0.00268 -0.00686 0.11168 -0.00070 0.17289 37 13 H 1S -0.00131 -0.01620 0.08274 -0.11354 0.09987 38 14 H 1S 0.04495 0.07927 0.12115 0.17560 0.04771 39 15 S 1S 0.56790 -0.06838 -0.18228 -0.14917 0.17432 40 1PX -0.20985 0.09471 -0.00476 -0.09153 0.04633 41 1PY 0.08017 0.33758 0.04814 -0.13611 -0.05447 42 1PZ 0.11201 -0.01717 -0.05950 -0.07328 0.15453 43 1D 0 -0.02833 -0.01497 -0.00322 -0.00096 0.03443 44 1D+1 0.00423 -0.00117 -0.00315 -0.00332 0.00393 45 1D-1 0.00166 0.00319 0.00015 -0.00137 0.00077 46 1D+2 -0.02752 -0.05358 0.00891 0.04174 0.00517 47 1D-2 0.01863 -0.04883 -0.02018 0.00123 0.00812 48 16 O 1S 0.39756 0.62095 0.06251 -0.17003 -0.21815 49 1PX -0.09416 -0.11579 -0.11605 -0.18966 0.06334 50 1PY -0.19749 -0.03864 0.09463 0.19209 -0.07179 51 1PZ 0.01318 -0.00137 -0.00157 0.00445 0.04090 52 17 O 1S 0.17318 -0.04267 -0.11373 -0.13695 0.29654 53 1PX -0.05124 0.02351 0.00552 -0.01535 -0.00495 54 1PY -0.00391 0.05971 0.01500 -0.01921 -0.01430 55 1PZ -0.16677 0.02819 0.07959 0.08292 -0.13941 56 18 H 1S 0.04378 0.08359 0.12900 0.18775 0.03694 57 19 H 1S 0.14785 -0.17999 -0.04044 0.04397 -0.02900 6 7 8 9 10 O O O O O Eigenvalues -- -0.91599 -0.90728 -0.82649 -0.80127 -0.69898 1 1 C 1S 0.11768 0.37105 -0.25451 -0.09237 0.12234 2 1PX 0.10010 -0.08182 0.02157 0.19137 0.05037 3 1PY -0.15315 0.02121 0.09623 -0.22952 -0.03508 4 1PZ -0.01327 0.00702 0.00511 -0.02635 -0.00344 5 2 C 1S 0.26568 0.00733 0.02423 0.32644 -0.15527 6 1PX -0.05736 -0.21682 0.23798 -0.04101 -0.18990 7 1PY 0.00616 -0.05581 -0.01320 -0.15223 0.15386 8 1PZ 0.01106 0.01682 -0.01307 -0.00693 0.02980 9 3 C 1S 0.04933 -0.31592 0.15914 -0.22835 -0.08727 10 1PX -0.13862 0.07852 0.00648 -0.13817 -0.04326 11 1PY 0.02851 -0.10709 -0.20472 -0.22558 0.21805 12 1PZ 0.04260 -0.00605 0.01926 -0.00423 0.03060 13 4 C 1S 0.11008 -0.26099 -0.21836 -0.08646 0.13608 14 1PX 0.09049 0.14313 -0.06542 -0.18941 -0.26211 15 1PY 0.00824 0.16796 -0.06286 0.28613 -0.12296 16 1PZ 0.00750 -0.00275 0.02234 0.02331 0.02532 17 5 C 1S -0.22187 -0.15731 0.13727 0.31909 0.08938 18 1PX 0.15759 -0.12693 -0.20070 0.08461 0.21550 19 1PY 0.01954 0.02509 0.00987 0.15605 -0.13194 20 1PZ -0.00817 0.01264 0.02175 -0.00363 -0.02114 21 6 C 1S -0.28441 0.21662 0.16358 -0.23123 -0.20919 22 1PX -0.02285 -0.10537 0.03069 0.15586 0.21239 23 1PY -0.11752 -0.14710 0.19027 0.17321 -0.14835 24 1PZ -0.00118 0.00247 0.00643 -0.00622 -0.02199 25 7 H 1S -0.16080 0.08467 0.02820 0.10384 0.07074 26 8 H 1S 0.05467 0.19621 -0.15395 -0.05670 0.04222 27 9 H 1S 0.11107 0.02290 0.03394 0.23278 -0.17893 28 10 C 1S -0.22788 0.13431 0.07536 0.05277 0.09957 29 1PX 0.00452 0.16019 -0.20390 0.15810 0.19830 30 1PY 0.03085 -0.07962 -0.14063 -0.16202 -0.12309 31 1PZ 0.12842 -0.01317 0.12068 -0.05782 0.02660 32 11 C 1S 0.14668 0.31412 0.01252 0.04025 -0.16997 33 1PX -0.09391 0.11769 0.26310 -0.01845 0.25527 34 1PY 0.02083 0.10275 0.06167 0.13783 -0.09684 35 1PZ 0.04245 -0.01179 0.01473 -0.00771 -0.01237 36 12 H 1S -0.09658 -0.04692 0.07899 0.22859 -0.05389 37 13 H 1S -0.14023 0.11900 0.09896 -0.14654 -0.25448 38 14 H 1S 0.08734 0.16076 0.03360 0.06208 -0.11563 39 15 S 1S 0.02155 -0.00280 -0.24141 0.10453 -0.11407 40 1PX 0.11621 -0.07004 0.05065 0.03592 -0.04559 41 1PY 0.01239 -0.19238 -0.04481 -0.04252 -0.19926 42 1PZ 0.28539 0.00318 0.19658 -0.06327 0.02944 43 1D 0 0.07258 0.01039 0.04909 -0.01602 0.00324 44 1D+1 0.00188 0.00028 -0.00338 0.00428 -0.00266 45 1D-1 0.00250 -0.00148 0.00011 -0.00139 -0.00604 46 1D+2 0.01610 0.02844 0.02155 -0.02983 0.01304 47 1D-2 -0.01964 0.01323 -0.01126 0.02046 0.02327 48 16 O 1S -0.17810 -0.05787 0.16499 0.07948 0.20207 49 1PX 0.00129 -0.21051 -0.10924 0.07334 -0.11667 50 1PY 0.01328 0.23895 0.29892 -0.00508 0.32276 51 1PZ 0.10254 0.02662 0.10141 -0.03772 0.02850 52 17 O 1S 0.55322 0.01268 0.40295 -0.11452 0.08093 53 1PX -0.00083 -0.01982 -0.00858 0.01991 -0.01993 54 1PY -0.00024 -0.04655 -0.02586 -0.02001 -0.08600 55 1PZ -0.16956 0.00425 -0.01561 -0.00372 0.05023 56 18 H 1S 0.06133 0.16933 0.00429 0.07768 -0.13287 57 19 H 1S -0.04242 0.08552 0.12545 0.06385 0.11414 11 12 13 14 15 O O O O O Eigenvalues -- -0.67828 -0.65161 -0.64021 -0.60080 -0.59278 1 1 C 1S -0.18939 -0.05896 0.02880 -0.01461 0.14961 2 1PX 0.27413 0.04934 -0.03695 -0.03735 0.00426 3 1PY 0.08139 0.27352 -0.13900 0.00159 -0.01111 4 1PZ -0.02182 -0.01184 -0.04350 0.02621 -0.00310 5 2 C 1S 0.15954 -0.03813 0.00889 0.01313 -0.12500 6 1PX 0.04506 0.17364 -0.09521 0.04296 -0.04516 7 1PY 0.10808 0.19938 -0.08973 -0.03820 0.27355 8 1PZ -0.00560 -0.04681 -0.07728 0.05641 0.01457 9 3 C 1S -0.00210 0.01516 0.00238 0.00355 0.16563 10 1PX -0.25500 -0.22382 0.08390 -0.00946 0.14380 11 1PY 0.10120 -0.08199 0.06936 -0.00764 -0.11811 12 1PZ 0.01211 -0.08431 -0.20005 0.13478 -0.02028 13 4 C 1S -0.12076 0.01618 -0.00311 0.03324 -0.25859 14 1PX 0.01786 -0.09994 0.02786 -0.00623 -0.12630 15 1PY -0.18839 0.05340 -0.04064 0.01316 -0.03623 16 1PZ -0.02386 -0.08047 -0.19708 -0.09463 -0.00834 17 5 C 1S -0.06559 -0.15813 0.07275 -0.01655 0.11811 18 1PX -0.20416 0.10755 -0.06585 0.02418 -0.04274 19 1PY -0.14795 -0.19926 0.10054 0.00754 0.16053 20 1PZ 0.00608 -0.05268 -0.06965 -0.04260 0.00041 21 6 C 1S 0.07357 0.06742 -0.03456 0.01626 -0.14383 22 1PX 0.12093 0.00932 -0.01289 -0.06282 0.19789 23 1PY 0.12487 -0.18993 0.10050 0.00240 -0.10279 24 1PZ -0.00779 -0.02657 -0.03485 -0.00553 -0.02514 25 7 H 1S -0.14796 0.22264 0.13826 -0.27111 -0.16023 26 8 H 1S -0.26096 -0.15590 0.08419 0.01379 0.07806 27 9 H 1S 0.00739 -0.12754 0.05567 0.03417 -0.25996 28 10 C 1S -0.17090 0.01391 -0.02039 -0.00831 0.01594 29 1PX 0.32549 0.06725 -0.07788 0.06588 -0.21746 30 1PY 0.25342 -0.26370 0.13952 -0.04698 0.34701 31 1PZ -0.04759 -0.23381 -0.37508 0.53082 0.06185 32 11 C 1S 0.06955 0.10041 -0.05405 -0.01435 0.03524 33 1PX 0.18925 -0.10974 0.03144 -0.06834 0.09087 34 1PY 0.00447 0.26580 -0.11354 0.00432 0.37273 35 1PZ -0.05527 -0.14803 -0.36430 -0.43804 -0.05463 36 12 H 1S -0.11252 -0.20725 0.09961 -0.00646 0.17860 37 13 H 1S -0.00602 -0.02291 0.01442 0.04751 -0.22630 38 14 H 1S 0.00584 0.06383 -0.25360 -0.24255 0.13048 39 15 S 1S 0.22261 0.09051 -0.03043 -0.00474 0.07926 40 1PX -0.10397 0.18175 -0.07251 0.00860 -0.03953 41 1PY -0.15864 0.01033 0.00244 -0.02347 0.06806 42 1PZ -0.04870 -0.09758 -0.14505 0.02776 0.00894 43 1D 0 0.01208 0.00237 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H 1S 0.00000 0.00000 0.82545 39 15 S 1S 0.00000 0.00000 0.00000 1.71197 40 1PX 0.00000 0.00000 0.00000 0.00000 0.92174 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.69191 42 1PZ 0.00000 0.91941 43 1D 0 0.00000 0.00000 0.11125 44 1D+1 0.00000 0.00000 0.00000 0.04744 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06149 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.07222 47 1D-2 0.00000 0.07535 48 16 O 1S 0.00000 0.00000 1.75217 49 1PX 0.00000 0.00000 0.00000 1.40941 50 1PY 0.00000 0.00000 0.00000 0.00000 1.48129 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.85623 52 17 O 1S 0.00000 1.91383 53 1PX 0.00000 0.00000 1.84560 54 1PY 0.00000 0.00000 0.00000 1.81095 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36108 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86065 57 19 H 1S 0.00000 0.68084 Gross orbital populations: 1 1 1 C 1S 1.10480 2 1PX 1.02983 3 1PY 1.00124 4 1PZ 0.98308 5 2 C 1S 1.10816 6 1PX 0.98196 7 1PY 1.07020 8 1PZ 1.03585 9 3 C 1S 1.05872 10 1PX 0.88039 11 1PY 0.94221 12 1PZ 0.99668 13 4 C 1S 1.09457 14 1PX 0.98243 15 1PY 0.98590 16 1PZ 1.02783 17 5 C 1S 1.10380 18 1PX 0.96130 19 1PY 1.06673 20 1PZ 1.00352 21 6 C 1S 1.10557 22 1PX 1.05168 23 1PY 0.98843 24 1PZ 1.00355 25 7 H 1S 0.75949 26 8 H 1S 0.84970 27 9 H 1S 0.84464 28 10 C 1S 1.08411 29 1PX 1.19797 30 1PY 1.28093 31 1PZ 1.25518 32 11 C 1S 1.05225 33 1PX 0.82576 34 1PY 1.02166 35 1PZ 1.15665 36 12 H 1S 0.84634 37 13 H 1S 0.84660 38 14 H 1S 0.82545 39 15 S 1S 1.71197 40 1PX 0.92174 41 1PY 0.69191 42 1PZ 0.91941 43 1D 0 0.11125 44 1D+1 0.04744 45 1D-1 0.06149 46 1D+2 0.07222 47 1D-2 0.07535 48 16 O 1S 1.75217 49 1PX 1.40941 50 1PY 1.48129 51 1PZ 1.85623 52 17 O 1S 1.91383 53 1PX 1.84560 54 1PY 1.81095 55 1PZ 1.36108 56 18 H 1S 0.86065 57 19 H 1S 0.68084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118954 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.196174 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.878011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.090729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.135354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149238 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.759488 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849697 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844641 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.818179 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.056330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825454 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.612769 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.499099 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.931452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860652 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.680838 Mulliken charges: 1 1 C -0.118954 2 C -0.196174 3 C 0.121989 4 C -0.090729 5 C -0.135354 6 C -0.149238 7 H 0.240512 8 H 0.150303 9 H 0.155359 10 C -0.818179 11 C -0.056330 12 H 0.153659 13 H 0.153399 14 H 0.174546 15 S 1.387231 16 O -0.499099 17 O -0.931452 18 H 0.139348 19 H 0.319162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031348 2 C -0.040815 3 C 0.121989 4 C -0.090729 5 C 0.018305 6 C 0.004161 10 C -0.258504 11 C 0.257565 15 S 1.387231 16 O -0.499099 17 O -0.931452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0976 Y= -0.9617 Z= -5.3738 Tot= 6.8259 N-N= 3.545711918301D+02 E-N=-6.354458996913D+02 KE=-3.502018718935D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.325072 -1.126764 2 O -1.147636 -1.023923 3 O -1.116581 -1.094356 4 O -1.040945 -0.994718 5 O -0.988558 -0.940204 6 O -0.915987 -0.848455 7 O -0.907280 -0.861178 8 O -0.826488 -0.738658 9 O -0.801272 -0.776911 10 O -0.698976 -0.630881 11 O -0.678276 -0.604939 12 O -0.651612 -0.595577 13 O -0.640215 -0.585991 14 O -0.600795 -0.556890 15 O -0.592778 -0.579541 16 O -0.571988 -0.513296 17 O -0.549787 -0.459429 18 O -0.541454 -0.517307 19 O -0.512687 -0.450684 20 O -0.498397 -0.453418 21 O -0.471746 -0.428327 22 O -0.465828 -0.435199 23 O -0.442233 -0.401724 24 O -0.430967 -0.349811 25 O -0.374613 -0.373560 26 O -0.359416 -0.292928 27 O -0.356407 -0.365457 28 O -0.333377 -0.263315 29 O -0.294856 -0.246652 30 V -0.006390 -0.290065 31 V -0.003250 -0.286441 32 V 0.033056 -0.128471 33 V 0.058071 -0.158757 34 V 0.079065 -0.245467 35 V 0.093515 -0.096580 36 V 0.105732 -0.193574 37 V 0.121851 -0.186579 38 V 0.142378 -0.118677 39 V 0.151579 -0.215220 40 V 0.154130 -0.250585 41 V 0.159276 -0.195625 42 V 0.162570 -0.209464 43 V 0.165535 -0.183776 44 V 0.178651 -0.197464 45 V 0.190752 -0.251632 46 V 0.193069 -0.251167 47 V 0.195753 -0.254997 48 V 0.200078 -0.248776 49 V 0.209633 -0.232156 50 V 0.210164 -0.230745 51 V 0.213927 -0.213012 52 V 0.219455 -0.237223 53 V 0.295985 -0.116591 54 V 0.307382 -0.110625 55 V 0.313084 -0.106105 56 V 0.332392 -0.038012 57 V 0.343698 -0.067764 Total kinetic energy from orbitals=-3.502018718935D+01 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 -0.017797994 0.000893357 0.002560439 2 6 0.018394851 0.000198462 -0.004058769 3 6 -0.104637201 -0.004097874 0.021698045 4 6 -0.025038857 -0.079044879 0.026021455 5 6 0.011312577 0.013942939 -0.006508050 6 6 -0.007786601 -0.014745875 0.005149513 7 1 0.005486560 -0.054945945 -0.025822616 8 1 0.002512227 0.004093769 -0.001340897 9 1 -0.003481785 0.004265858 0.000026577 10 6 -0.157490878 -0.333484351 0.044348406 11 6 -0.040041807 0.064915525 -0.010019977 12 1 0.002074597 -0.004303571 0.001213370 13 1 0.005018554 0.000125052 -0.000679159 14 1 0.000746453 0.028060258 0.019973733 15 16 0.325129839 0.237520784 -0.045973893 16 8 -0.092211589 0.148052246 -0.105513093 17 8 0.065227747 0.009813575 0.052388584 18 1 -0.007788819 0.015440879 -0.027939057 19 1 0.020372126 -0.036700211 0.054475390 ------------------------------------------------------------------- Cartesian Forces: Max 0.333484351 RMS 0.082498704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.459975008 RMS 0.057533895 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02371 Eigenvalues --- 0.04834 0.05366 0.06328 0.08098 0.08314 Eigenvalues --- 0.09521 0.12391 0.12799 0.13072 0.13315 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19353 Eigenvalues --- 0.22000 0.22491 0.23221 0.23905 0.24543 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38213 Eigenvalues --- 0.39838 0.40420 0.41566 0.42256 0.42752 Eigenvalues --- 0.48484 0.49242 0.49801 0.62244 1.07905 Eigenvalues --- 1.34781 RFO step: Lambda=-2.76555702D-01 EMin= 1.80443402D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.05849484 RMS(Int)= 0.00145480 Iteration 2 RMS(Cart)= 0.00111964 RMS(Int)= 0.00049253 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00049252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00778 0.00000 0.00816 0.00820 2.60242 R2 2.67590 -0.01256 0.00000 -0.00845 -0.00837 2.66753 R3 2.07869 -0.00498 0.00000 -0.00509 -0.00509 2.07360 R4 2.68721 -0.00360 0.00000 -0.00375 -0.00378 2.68343 R5 2.07933 -0.00540 0.00000 -0.00552 -0.00552 2.07381 R6 2.68127 0.03091 0.00000 0.01048 0.01016 2.69144 R7 2.68725 0.09798 0.00000 0.09179 0.09177 2.77902 R8 2.68666 -0.00322 0.00000 -0.00500 -0.00504 2.68162 R9 2.68735 0.11018 0.00000 0.08083 0.08061 2.76796 R10 2.59524 0.00972 0.00000 0.00832 0.00836 2.60360 R11 2.07909 -0.00488 0.00000 -0.00499 -0.00499 2.07411 R12 2.07861 -0.00506 0.00000 -0.00517 -0.00517 2.07344 R13 2.02201 0.05751 0.00000 0.05550 0.05550 2.07751 R14 2.59448 0.45998 0.00000 0.17873 0.17895 2.77344 R15 2.02201 0.06581 0.00000 0.06350 0.06350 2.08551 R16 2.02201 0.03349 0.00000 0.03232 0.03232 2.05432 R17 2.59433 0.07060 0.00000 0.05347 0.05349 2.64782 R18 2.02201 0.03171 0.00000 0.03060 0.03060 2.05261 R19 2.67628 0.22063 0.00000 0.10558 0.10581 2.78209 R20 2.92908 0.06118 0.00000 0.04261 0.04261 2.97169 A1 2.10096 -0.00245 0.00000 -0.00242 -0.00241 2.09855 A2 2.10570 0.00115 0.00000 0.00111 0.00110 2.10680 A3 2.07652 0.00130 0.00000 0.00132 0.00131 2.07783 A4 2.10330 0.00614 0.00000 0.00385 0.00374 2.10704 A5 2.10981 -0.00399 0.00000 -0.00325 -0.00320 2.10661 A6 2.07008 -0.00214 0.00000 -0.00059 -0.00054 2.06954 A7 2.07862 -0.00021 0.00000 -0.00056 -0.00050 2.07811 A8 2.12407 -0.02614 0.00000 -0.01588 -0.01548 2.10860 A9 2.08050 0.02635 0.00000 0.01644 0.01597 2.09647 A10 2.08061 -0.01532 0.00000 -0.00579 -0.00565 2.07496 A11 2.07798 0.06164 0.00000 0.02972 0.02903 2.10701 A12 2.12459 -0.04632 0.00000 -0.02393 -0.02341 2.10118 A13 2.10235 0.01169 0.00000 0.00633 0.00621 2.10857 A14 2.07073 -0.00527 0.00000 -0.00234 -0.00228 2.06845 A15 2.11010 -0.00642 0.00000 -0.00399 -0.00393 2.10617 A16 2.10053 0.00016 0.00000 -0.00140 -0.00140 2.09913 A17 2.07699 0.00000 0.00000 0.00081 0.00081 2.07780 A18 2.10566 -0.00016 0.00000 0.00059 0.00059 2.10625 A19 1.86875 -0.00096 0.00000 -0.01210 -0.01235 1.85640 A20 2.10307 -0.03553 0.00000 -0.01592 -0.01592 2.08715 A21 1.86875 0.00246 0.00000 -0.00832 -0.00791 1.86084 A22 1.86875 0.02925 0.00000 0.03401 0.03420 1.90295 A23 1.87557 -0.01227 0.00000 -0.01714 -0.01756 1.85802 A24 1.86875 0.01770 0.00000 0.01786 0.01751 1.88626 A25 1.86853 0.00928 0.00000 0.02396 0.02425 1.89279 A26 2.10398 0.01445 0.00000 -0.02134 -0.02187 2.08210 A27 1.86853 -0.00187 0.00000 0.01004 0.00988 1.87842 A28 1.86853 -0.01245 0.00000 -0.00559 -0.00560 1.86294 A29 1.87543 -0.00202 0.00000 -0.00445 -0.00466 1.87076 A30 1.86853 -0.00880 0.00000 -0.00175 -0.00127 1.86727 A31 2.10005 -0.08780 0.00000 -0.04708 -0.04647 2.05357 A32 1.61878 0.03999 0.00000 0.06596 0.06826 1.68704 A33 1.49811 0.03678 0.00000 0.06218 0.06447 1.56258 A34 2.10080 0.02090 0.00000 0.03818 0.03803 2.13883 D1 -0.00019 0.00097 0.00000 0.00179 0.00185 0.00166 D2 -3.14154 -0.00052 0.00000 -0.00094 -0.00085 3.14080 D3 3.14151 0.00108 0.00000 0.00201 0.00202 -3.13966 D4 0.00016 -0.00041 0.00000 -0.00072 -0.00067 -0.00052 D5 -0.00005 0.00080 0.00000 0.00142 0.00140 0.00135 D6 -3.14148 -0.00027 0.00000 -0.00044 -0.00047 3.14123 D7 3.14144 0.00069 0.00000 0.00120 0.00123 -3.14052 D8 0.00001 -0.00038 0.00000 -0.00066 -0.00064 -0.00064 D9 0.00030 -0.00234 0.00000 -0.00427 -0.00431 -0.00401 D10 -3.14138 -0.00048 0.00000 -0.00060 -0.00036 3.14145 D11 -3.14153 -0.00089 0.00000 -0.00160 -0.00167 3.13998 D12 -0.00002 0.00097 0.00000 0.00207 0.00228 0.00226 D13 -0.00017 0.00197 0.00000 0.00359 0.00356 0.00339 D14 3.14150 0.00688 0.00000 0.01226 0.01255 -3.12913 D15 3.14150 0.00016 0.00000 0.00001 -0.00037 3.14114 D16 -0.00001 0.00507 0.00000 0.00868 0.00863 0.00861 D17 1.00361 -0.00311 0.00000 -0.00756 -0.00738 0.99623 D18 -3.14158 0.01001 0.00000 0.01665 0.01679 -3.12479 D19 -1.00359 0.01029 0.00000 0.02203 0.02213 -0.98146 D20 -2.13806 -0.00125 0.00000 -0.00388 -0.00339 -2.14145 D21 -0.00007 0.01187 0.00000 0.02033 0.02079 0.02071 D22 2.13792 0.01215 0.00000 0.02570 0.02613 2.16405 D23 -0.00007 -0.00024 0.00000 -0.00046 -0.00040 -0.00047 D24 -3.14138 0.00064 0.00000 0.00100 0.00103 -3.14035 D25 3.14145 -0.00528 0.00000 -0.00938 -0.00936 3.13208 D26 0.00014 -0.00440 0.00000 -0.00791 -0.00793 -0.00780 D27 -2.13815 -0.00482 0.00000 -0.00376 -0.00394 -2.14210 D28 0.00003 -0.00296 0.00000 -0.00580 -0.00646 -0.00643 D29 2.13820 -0.00606 0.00000 -0.01501 -0.01554 2.12267 D30 1.00352 0.00022 0.00000 0.00514 0.00519 1.00870 D31 -3.14149 0.00208 0.00000 0.00311 0.00267 -3.13882 D32 -1.00331 -0.00102 0.00000 -0.00611 -0.00641 -1.00972 D33 0.00018 -0.00116 0.00000 -0.00207 -0.00211 -0.00193 D34 -3.14158 -0.00006 0.00000 -0.00018 -0.00020 3.14140 D35 3.14149 -0.00206 0.00000 -0.00356 -0.00357 3.13792 D36 -0.00027 -0.00096 0.00000 -0.00167 -0.00166 -0.00194 D37 0.00015 -0.03070 0.00000 -0.05188 -0.05041 -0.05026 D38 1.51477 0.03390 0.00000 0.05791 0.05765 1.57242 D39 2.13814 -0.03214 0.00000 -0.04989 -0.04891 2.08923 D40 -2.63042 0.03246 0.00000 0.05989 0.05915 -2.57127 D41 -2.13784 -0.02364 0.00000 -0.04463 -0.04326 -2.18111 D42 -0.62322 0.04096 0.00000 0.06516 0.06479 -0.55843 D43 0.00005 -0.01569 0.00000 -0.02544 -0.02591 -0.02586 D44 2.13823 -0.00336 0.00000 -0.01325 -0.01373 2.12449 D45 -2.13813 -0.01592 0.00000 -0.02191 -0.02236 -2.16049 D46 -0.00014 0.03285 0.00000 0.05483 0.05417 0.05404 D47 -1.58406 -0.04076 0.00000 -0.06108 -0.05969 -1.64374 Item Value Threshold Converged? Maximum Force 0.459975 0.000450 NO RMS Force 0.057534 0.000300 NO Maximum Displacement 0.396173 0.001800 NO RMS Displacement 0.058643 0.001200 NO Predicted change in Energy=-1.352061D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.825755 -0.470221 1.217743 2 6 0 -3.467279 -0.501068 0.993881 3 6 0 -2.776339 0.662415 0.563375 4 6 0 -3.508965 1.866720 0.359935 5 6 0 -4.907847 1.866705 0.598344 6 6 0 -5.552022 0.723800 1.019101 7 1 0 -1.151747 -0.155411 -0.423595 8 1 0 -5.359152 -1.368962 1.552151 9 1 0 -2.895116 -1.424976 1.146633 10 6 0 -1.325698 0.631736 0.323904 11 6 0 -2.835492 3.083930 -0.098653 12 1 0 -5.466595 2.797784 0.438496 13 1 0 -6.633725 0.726287 1.202960 14 1 0 -3.015984 3.871698 0.628418 15 16 0 -0.635270 1.855428 -0.100187 16 8 0 -1.453840 3.057293 -0.330165 17 8 0 -0.292580 2.380608 1.341917 18 1 0 -3.307085 3.390560 -1.027842 19 1 0 -0.858494 0.282103 1.260611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377143 0.000000 3 C 2.431289 1.420009 0.000000 4 C 2.816214 2.451538 1.424246 0.000000 5 C 2.419012 2.799649 2.448440 1.419052 0.000000 6 C 1.411598 2.418075 2.813515 2.432046 1.377764 7 H 4.036264 2.736860 2.069360 3.203031 4.386524 8 H 1.097304 2.155015 3.431485 3.913337 3.403376 9 H 2.154989 1.097411 2.170599 3.439617 3.897034 10 C 3.776725 2.513659 1.470594 2.508612 3.798980 11 C 4.280892 3.800657 2.511078 1.464742 2.502418 12 H 3.420199 3.897196 3.436986 2.169186 1.097569 13 H 2.168088 3.402424 3.910571 3.431531 2.155173 14 H 4.740763 4.411157 3.218875 2.082079 2.756818 15 S 4.970487 3.843218 2.539246 2.910320 4.329316 16 O 5.119491 4.297553 2.877996 2.473306 3.769587 17 O 5.356521 4.301616 3.118874 3.401984 4.702944 18 H 4.717482 4.388370 3.202567 2.070934 2.743911 19 H 4.038191 2.736835 2.075791 3.216710 4.398502 6 7 8 9 10 6 C 0.000000 7 H 4.713470 0.000000 8 H 2.168177 4.804012 0.000000 9 H 3.419452 2.667723 2.497810 0.000000 10 C 4.284109 1.099369 4.666919 2.714778 0.000000 11 C 3.768173 3.665230 5.377942 4.678090 2.910547 12 H 2.155415 5.299290 4.314342 4.994564 4.674604 13 H 1.097220 5.785771 2.477204 4.313734 5.381154 14 H 4.061205 4.560671 5.814485 5.323337 3.667036 15 S 5.167962 2.101146 5.953316 4.174028 1.467639 16 O 4.905182 3.228228 6.195669 4.934465 2.515463 17 O 5.523672 3.207272 6.306633 4.614521 2.272056 18 H 4.042441 4.193388 5.789680 5.299759 3.655710 19 H 4.720448 1.764643 4.802805 2.659876 1.103605 11 12 13 14 15 11 C 0.000000 12 H 2.700576 0.000000 13 H 4.656098 2.497539 0.000000 14 H 1.087100 2.682322 4.828225 0.000000 15 S 2.519959 4.951758 6.241362 3.203749 0.000000 16 O 1.401167 4.093945 5.883474 2.005600 1.472218 17 O 3.006044 5.268835 6.554861 3.185806 1.572550 18 H 1.086193 2.676754 4.810547 1.749122 3.218038 19 H 3.688679 5.314049 5.792574 4.235519 2.092116 16 17 18 19 16 O 0.000000 17 O 2.145293 0.000000 18 H 2.008068 3.965223 0.000000 19 H 3.253718 2.174992 4.571118 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 -2.911395 -0.894983 0.074813 2 6 0 -1.662391 -1.457002 -0.068873 3 6 0 -0.502289 -0.640517 -0.131641 4 6 0 -0.646382 0.773998 -0.048806 5 6 0 -1.946573 1.323167 0.098255 6 6 0 -3.054674 0.506745 0.159892 7 1 0 0.798246 -1.841016 -1.203861 8 1 0 -3.807541 -1.526227 0.125108 9 1 0 -1.542182 -2.545802 -0.135022 10 6 0 0.832428 -1.238594 -0.284877 11 6 0 0.524164 1.651178 -0.125266 12 1 0 -2.050643 2.414029 0.160282 13 1 0 -4.058980 0.933693 0.273800 14 1 0 0.556096 2.261390 0.773850 15 16 0 2.015112 -0.370505 -0.325426 16 8 0 1.797010 1.084553 -0.273823 17 8 0 2.294455 -0.370439 1.222114 18 1 0 0.376483 2.324259 -0.964889 19 1 0 0.957684 -1.949115 0.550237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3490491 0.7763897 0.6329940 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0207580467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004520 -0.005263 -0.003190 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.665607729501E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0019 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 -0.013773965 0.001241678 0.001854714 2 6 0.018478505 0.003073576 -0.004240177 3 6 -0.052811267 0.008205276 0.008550093 4 6 -0.001792662 -0.049760933 0.014091655 5 6 0.012255923 0.012394139 -0.005897486 6 6 -0.005918967 -0.011551148 0.003853597 7 1 0.002519324 -0.028221715 -0.010554428 8 1 0.002215615 0.002799638 -0.000989324 9 1 -0.002744830 0.002977246 0.000077400 10 6 -0.119175495 -0.210817197 0.032167605 11 6 -0.026828530 0.028920909 -0.001536740 12 1 0.001142509 -0.003180236 0.001070626 13 1 0.003694355 0.000498631 -0.000551154 14 1 0.002490256 0.015367013 0.011720431 15 16 0.223780003 0.160352856 0.014618843 16 8 -0.083164507 0.090639265 -0.065698470 17 8 0.033060238 -0.011561753 -0.007535242 18 1 -0.001882478 0.008558634 -0.017172176 19 1 0.008455974 -0.019935879 0.026170232 ------------------------------------------------------------------- Cartesian Forces: Max 0.223780003 RMS 0.054216102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.282987759 RMS 0.034783662 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-01 DEPred=-1.35D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0338D+00 Trust test= 1.00D+00 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10545829 RMS(Int)= 0.01600945 Iteration 2 RMS(Cart)= 0.02006840 RMS(Int)= 0.00241878 Iteration 3 RMS(Cart)= 0.00020367 RMS(Int)= 0.00241497 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00241497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60242 0.00643 0.01641 0.00000 0.01664 2.61906 R2 2.66753 -0.00926 -0.01674 0.00000 -0.01628 2.65125 R3 2.07360 -0.00367 -0.01017 0.00000 -0.01017 2.06343 R4 2.68343 -0.00735 -0.00757 0.00000 -0.00779 2.67564 R5 2.07381 -0.00393 -0.01104 0.00000 -0.01104 2.06277 R6 2.69144 0.00452 0.02033 0.00000 0.01884 2.71027 R7 2.77902 0.03761 0.18353 0.00000 0.18321 2.96223 R8 2.68162 -0.00624 -0.01008 0.00000 -0.01030 2.67132 R9 2.76796 0.04926 0.16123 0.00000 0.16045 2.92841 R10 2.60360 0.00709 0.01672 0.00000 0.01695 2.62054 R11 2.07411 -0.00344 -0.00997 0.00000 -0.00997 2.06413 R12 2.07344 -0.00373 -0.01033 0.00000 -0.01033 2.06311 R13 2.07751 0.02778 0.11100 0.00000 0.11100 2.18851 R14 2.77344 0.28299 0.35791 0.00000 0.35869 3.13212 R15 2.08551 0.03211 0.12701 0.00000 0.12701 2.21252 R16 2.05432 0.01856 0.06463 0.00000 0.06463 2.11895 R17 2.64782 0.02916 0.10698 0.00000 0.10726 2.75508 R18 2.05261 0.01792 0.06120 0.00000 0.06120 2.11381 R19 2.78209 0.14518 0.21162 0.00000 0.21256 2.99465 R20 2.97169 -0.00357 0.08523 0.00000 0.08523 3.05692 A1 2.09855 -0.00296 -0.00482 0.00000 -0.00474 2.09381 A2 2.10680 0.00099 0.00220 0.00000 0.00216 2.10896 A3 2.07783 0.00197 0.00262 0.00000 0.00258 2.08041 A4 2.10704 0.00327 0.00748 0.00000 0.00687 2.11391 A5 2.10661 -0.00258 -0.00640 0.00000 -0.00610 2.10051 A6 2.06954 -0.00069 -0.00109 0.00000 -0.00079 2.06875 A7 2.07811 0.00171 -0.00101 0.00000 -0.00060 2.07751 A8 2.10860 -0.02058 -0.03095 0.00000 -0.02853 2.08006 A9 2.09647 0.01886 0.03194 0.00000 0.02906 2.12553 A10 2.07496 -0.00648 -0.01130 0.00000 -0.01067 2.06429 A11 2.10701 0.03752 0.05805 0.00000 0.05441 2.16142 A12 2.10118 -0.03106 -0.04682 0.00000 -0.04405 2.05713 A13 2.10857 0.00631 0.01243 0.00000 0.01180 2.12037 A14 2.06845 -0.00233 -0.00456 0.00000 -0.00425 2.06420 A15 2.10617 -0.00397 -0.00787 0.00000 -0.00756 2.09861 A16 2.09913 -0.00185 -0.00280 0.00000 -0.00273 2.09640 A17 2.07780 0.00141 0.00162 0.00000 0.00158 2.07938 A18 2.10625 0.00044 0.00118 0.00000 0.00114 2.10739 A19 1.85640 -0.00159 -0.02469 0.00000 -0.02601 1.83039 A20 2.08715 -0.01679 -0.03183 0.00000 -0.03244 2.05471 A21 1.86084 0.00133 -0.01581 0.00000 -0.01289 1.84795 A22 1.90295 0.01635 0.06840 0.00000 0.06957 1.97252 A23 1.85802 -0.00742 -0.03511 0.00000 -0.03755 1.82047 A24 1.88626 0.00806 0.03502 0.00000 0.03308 1.91934 A25 1.89279 0.00630 0.04850 0.00000 0.05000 1.94278 A26 2.08210 0.00837 -0.04375 0.00000 -0.04651 2.03559 A27 1.87842 0.00030 0.01977 0.00000 0.01874 1.89716 A28 1.86294 -0.00903 -0.01120 0.00000 -0.01128 1.85166 A29 1.87076 -0.00015 -0.00933 0.00000 -0.01057 1.86019 A30 1.86727 -0.00661 -0.00254 0.00000 0.00031 1.86757 A31 2.05357 -0.06445 -0.09295 0.00000 -0.08802 1.96556 A32 1.68704 0.02238 0.13652 0.00000 0.14665 1.83369 A33 1.56258 0.03078 0.12893 0.00000 0.13766 1.70023 A34 2.13883 0.01561 0.07606 0.00000 0.07379 2.21262 D1 0.00166 0.00065 0.00369 0.00000 0.00401 0.00566 D2 3.14080 -0.00018 -0.00169 0.00000 -0.00115 3.13965 D3 -3.13966 0.00066 0.00404 0.00000 0.00406 -3.13560 D4 -0.00052 -0.00017 -0.00135 0.00000 -0.00109 -0.00161 D5 0.00135 0.00042 0.00280 0.00000 0.00268 0.00404 D6 3.14123 -0.00014 -0.00094 0.00000 -0.00112 3.14011 D7 -3.14052 0.00041 0.00246 0.00000 0.00263 -3.13788 D8 -0.00064 -0.00016 -0.00128 0.00000 -0.00117 -0.00181 D9 -0.00401 -0.00142 -0.00862 0.00000 -0.00884 -0.01285 D10 3.14145 0.00014 -0.00071 0.00000 0.00073 -3.14100 D11 3.13998 -0.00060 -0.00335 0.00000 -0.00377 3.13621 D12 0.00226 0.00096 0.00456 0.00000 0.00580 0.00806 D13 0.00339 0.00110 0.00711 0.00000 0.00695 0.01034 D14 -3.12913 0.00439 0.02510 0.00000 0.02673 -3.10241 D15 3.14114 -0.00054 -0.00074 0.00000 -0.00301 3.13813 D16 0.00861 0.00276 0.01725 0.00000 0.01677 0.02538 D17 0.99623 -0.00195 -0.01476 0.00000 -0.01372 0.98251 D18 -3.12479 0.00662 0.03358 0.00000 0.03421 -3.09058 D19 -0.98146 0.00660 0.04427 0.00000 0.04482 -0.93663 D20 -2.14145 -0.00034 -0.00678 0.00000 -0.00381 -2.14526 D21 0.02071 0.00823 0.04157 0.00000 0.04412 0.06483 D22 2.16405 0.00821 0.05226 0.00000 0.05473 2.21878 D23 -0.00047 -0.00005 -0.00080 0.00000 -0.00047 -0.00094 D24 -3.14035 0.00030 0.00206 0.00000 0.00218 -3.13818 D25 3.13208 -0.00297 -0.01873 0.00000 -0.01853 3.11355 D26 -0.00780 -0.00262 -0.01587 0.00000 -0.01589 -0.02369 D27 -2.14210 -0.00225 -0.00788 0.00000 -0.00881 -2.15090 D28 -0.00643 -0.00282 -0.01292 0.00000 -0.01686 -0.02330 D29 2.12267 -0.00546 -0.03107 0.00000 -0.03405 2.08862 D30 1.00870 0.00097 0.01038 0.00000 0.01072 1.01943 D31 -3.13882 0.00039 0.00534 0.00000 0.00267 -3.13615 D32 -1.00972 -0.00225 -0.01282 0.00000 -0.01452 -1.02424 D33 -0.00193 -0.00072 -0.00422 0.00000 -0.00442 -0.00635 D34 3.14140 -0.00015 -0.00041 0.00000 -0.00056 3.14085 D35 3.13792 -0.00108 -0.00714 0.00000 -0.00712 3.13080 D36 -0.00194 -0.00051 -0.00333 0.00000 -0.00325 -0.00519 D37 -0.05026 -0.01664 -0.10082 0.00000 -0.09282 -0.14308 D38 1.57242 0.02098 0.11529 0.00000 0.11515 1.68756 D39 2.08923 -0.01719 -0.09781 0.00000 -0.09303 1.99620 D40 -2.57127 0.02043 0.11830 0.00000 0.11493 -2.45634 D41 -2.18111 -0.01306 -0.08653 0.00000 -0.07948 -2.26059 D42 -0.55843 0.02456 0.12958 0.00000 0.12848 -0.42994 D43 -0.02586 -0.01012 -0.05182 0.00000 -0.05438 -0.08024 D44 2.12449 -0.00332 -0.02746 0.00000 -0.03006 2.09444 D45 -2.16049 -0.01086 -0.04472 0.00000 -0.04724 -2.20774 D46 0.05404 0.01806 0.10835 0.00000 0.10555 0.15959 D47 -1.64374 -0.01969 -0.11937 0.00000 -0.11240 -1.75614 Item Value Threshold Converged? Maximum Force 0.282988 0.000450 NO RMS Force 0.034784 0.000300 NO Maximum Displacement 0.794422 0.001800 NO RMS Displacement 0.117276 0.001200 NO Predicted change in Energy=-5.682808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.883225 -0.496656 1.213138 2 6 0 -3.514990 -0.524152 0.993987 3 6 0 -2.816359 0.636608 0.582541 4 6 0 -3.547905 1.852895 0.376498 5 6 0 -4.942536 1.842761 0.607083 6 6 0 -5.599955 0.694004 1.020828 7 1 0 -1.131688 -0.290187 -0.433985 8 1 0 -5.416486 -1.393227 1.535762 9 1 0 -2.950898 -1.446641 1.143444 10 6 0 -1.268822 0.553904 0.346987 11 6 0 -2.905551 3.172615 -0.120622 12 1 0 -5.500102 2.768284 0.446999 13 1 0 -6.677542 0.700059 1.196021 14 1 0 -3.089874 4.012141 0.599473 15 16 0 -0.475352 1.950413 -0.062039 16 8 0 -1.466980 3.150955 -0.356412 17 8 0 0.127810 2.514105 1.329090 18 1 0 -3.390658 3.466675 -1.084685 19 1 0 -0.817872 0.111873 1.332917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385948 0.000000 3 C 2.440056 1.415888 0.000000 4 C 2.829035 2.456162 1.434214 0.000000 5 C 2.417373 2.791032 2.444593 1.413601 0.000000 6 C 1.402982 2.414893 2.818475 2.443174 1.386732 7 H 4.102399 2.788184 2.174946 3.329834 4.489527 8 H 1.091922 2.159746 3.433588 3.920816 3.399808 9 H 2.154348 1.091569 2.161629 3.439704 3.882586 10 C 3.862357 2.574118 1.567544 2.623446 3.901919 11 C 4.376489 3.908946 2.633197 1.549647 2.539168 12 H 3.409889 3.883298 3.429999 2.157308 1.092291 13 H 2.156849 3.397242 3.910131 3.434425 2.159366 14 H 4.891006 4.573218 3.386639 2.218525 2.852828 15 S 5.200343 4.059318 2.760776 3.105223 4.518301 16 O 5.238252 4.418635 3.004063 2.559759 3.836559 17 O 5.847101 4.755343 3.570779 3.854285 5.165308 18 H 4.818272 4.501448 3.334478 2.182674 2.812028 19 H 4.112390 2.791746 2.198264 3.376238 4.531630 6 7 8 9 10 6 C 0.000000 7 H 4.801096 0.000000 8 H 2.157626 4.843150 0.000000 9 H 3.408064 2.671178 2.497177 0.000000 10 C 4.385476 1.158108 4.733669 2.732381 0.000000 11 C 3.834871 3.903304 5.467661 4.789305 3.123329 12 H 2.154504 5.404944 4.302391 4.974844 4.776736 13 H 1.091753 5.864641 2.467293 4.301043 5.476904 14 H 4.181875 4.838653 5.958839 5.487579 3.916552 15 S 5.386346 2.364194 6.176383 4.372814 1.657448 16 O 5.001488 3.458308 6.310984 5.058604 2.697908 17 O 6.017897 3.543843 6.785954 5.020002 2.599518 18 H 4.123334 4.431745 5.881273 5.412820 3.877641 19 H 4.827484 1.839042 4.842905 2.648522 1.170814 11 12 13 14 15 11 C 0.000000 12 H 2.686517 0.000000 13 H 4.698404 2.494986 0.000000 14 H 1.121301 2.716546 4.919057 0.000000 15 S 2.720859 5.116263 6.450835 3.394708 0.000000 16 O 1.457928 4.130131 5.963799 2.071025 1.584702 17 O 3.425869 5.702287 7.044238 3.623526 1.617650 18 H 1.118578 2.698808 4.864093 1.795659 3.441491 19 H 3.979865 5.455699 5.890709 4.572967 2.333121 16 17 18 19 16 O 0.000000 17 O 2.406210 0.000000 18 H 2.081009 4.371877 0.000000 19 H 3.537116 2.581675 4.870187 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 -3.013686 -0.919909 0.097646 2 6 0 -1.754306 -1.472682 -0.073395 3 6 0 -0.598873 -0.656491 -0.132922 4 6 0 -0.745723 0.766412 -0.029238 5 6 0 -2.045678 1.294748 0.141770 6 6 0 -3.159337 0.471108 0.208164 7 1 0 0.702788 -1.948078 -1.302483 8 1 0 -3.901079 -1.554135 0.148487 9 1 0 -1.633568 -2.554228 -0.158273 10 6 0 0.803158 -1.329759 -0.328409 11 6 0 0.434597 1.765421 -0.130398 12 1 0 -2.157764 2.378633 0.217463 13 1 0 -4.157798 0.892189 0.341172 14 1 0 0.499197 2.413700 0.782224 15 16 0 2.138263 -0.347649 -0.318892 16 8 0 1.762387 1.191821 -0.313452 17 8 0 2.708927 -0.428594 1.192592 18 1 0 0.251824 2.449994 -0.995944 19 1 0 0.892757 -2.134585 0.517188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2049312 0.6966987 0.5700337 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9722589416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.006901 -0.009814 -0.006406 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.286785617052E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 0.9992 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 -0.006094384 0.001726070 0.000534204 2 6 0.018218199 0.008308065 -0.004313547 3 6 0.014337188 0.021650359 -0.007661648 4 6 0.024800882 -0.007304411 -0.002901990 5 6 0.013440181 0.009444861 -0.004780282 6 6 -0.002283562 -0.005385101 0.001443938 7 1 0.000348096 0.015571122 0.013025871 8 1 0.001638146 0.000260940 -0.000313645 9 1 -0.001311591 0.000452330 0.000222811 10 6 -0.072972458 -0.077122134 0.027246208 11 6 -0.004339252 -0.018347313 0.010241255 12 1 -0.000715350 -0.001011021 0.000803394 13 1 0.001066595 0.001268923 -0.000292875 14 1 0.005683892 -0.007492312 -0.001498668 15 16 0.095854730 0.069592601 0.071817384 16 8 -0.062226188 0.022472888 -0.018074599 17 8 -0.026199125 -0.038378616 -0.070117713 18 1 0.009190101 -0.002806751 0.002037081 19 1 -0.008436099 0.007099500 -0.017417177 ------------------------------------------------------------------- Cartesian Forces: Max 0.095854730 RMS 0.028616367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083441278 RMS 0.014158036 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01816 0.01827 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02199 0.02287 0.02381 Eigenvalues --- 0.04783 0.05482 0.06555 0.07964 0.08497 Eigenvalues --- 0.10195 0.12134 0.12536 0.12970 0.13275 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.18759 Eigenvalues --- 0.22000 0.22506 0.23189 0.23870 0.24483 Eigenvalues --- 0.24890 0.33639 0.33657 0.33677 0.33686 Eigenvalues --- 0.37037 0.37230 0.37230 0.37262 0.38817 Eigenvalues --- 0.39841 0.40675 0.42036 0.42311 0.44188 Eigenvalues --- 0.48480 0.49705 0.50171 0.63142 0.65675 Eigenvalues --- 1.17078 RFO step: Lambda=-3.66622063D-02 EMin= 1.80579609D-02 Quartic linear search produced a step of 0.06199. Iteration 1 RMS(Cart)= 0.03612400 RMS(Int)= 0.00106806 Iteration 2 RMS(Cart)= 0.00109252 RMS(Int)= 0.00044196 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00044195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61906 0.00296 0.00103 0.00897 0.01001 2.62907 R2 2.65125 -0.00364 -0.00101 -0.00497 -0.00597 2.64528 R3 2.06343 -0.00111 -0.00063 -0.00383 -0.00446 2.05898 R4 2.67564 -0.01402 -0.00048 -0.03422 -0.03470 2.64094 R5 2.06277 -0.00103 -0.00068 -0.00368 -0.00436 2.05840 R6 2.71027 -0.02865 0.00117 -0.07480 -0.07373 2.63654 R7 2.96223 -0.04452 0.01136 -0.08541 -0.07412 2.88811 R8 2.67132 -0.01042 -0.00064 -0.02658 -0.02722 2.64410 R9 2.92841 -0.03128 0.00995 -0.06584 -0.05592 2.87249 R10 2.62054 0.00220 0.00105 0.00728 0.00833 2.62888 R11 2.06413 -0.00061 -0.00062 -0.00243 -0.00305 2.06108 R12 2.06311 -0.00109 -0.00064 -0.00380 -0.00444 2.05868 R13 2.18851 -0.02009 0.00688 -0.04209 -0.03521 2.15330 R14 3.13212 0.06272 0.02224 0.07862 0.10090 3.23303 R15 2.21252 -0.02060 0.00787 -0.04203 -0.03415 2.17837 R16 2.11895 -0.00751 0.00401 -0.01401 -0.01001 2.10894 R17 2.75508 -0.02889 0.00665 -0.04637 -0.03965 2.71543 R18 2.11381 -0.00648 0.00379 -0.01170 -0.00790 2.10590 R19 2.99465 0.03706 0.01318 0.05396 0.06720 3.06185 R20 3.05692 -0.08344 0.00528 -0.12315 -0.11787 2.93905 A1 2.09381 -0.00354 -0.00029 -0.00659 -0.00696 2.08686 A2 2.10896 0.00045 0.00013 -0.00364 -0.00348 2.10548 A3 2.08041 0.00308 0.00016 0.01024 0.01043 2.09085 A4 2.11391 -0.00093 0.00043 -0.00692 -0.00657 2.10734 A5 2.10051 -0.00051 -0.00038 -0.00188 -0.00222 2.09829 A6 2.06875 0.00144 -0.00005 0.00878 0.00877 2.07752 A7 2.07751 0.00555 -0.00004 0.01561 0.01571 2.09323 A8 2.08006 -0.01382 -0.00177 -0.03446 -0.03596 2.04411 A9 2.12553 0.00826 0.00180 0.01885 0.02024 2.14576 A10 2.06429 0.00377 -0.00066 0.01441 0.01388 2.07817 A11 2.16142 0.01057 0.00337 0.01623 0.01918 2.18060 A12 2.05713 -0.01436 -0.00273 -0.03070 -0.03316 2.02397 A13 2.12037 -0.00070 0.00073 -0.00694 -0.00628 2.11409 A14 2.06420 0.00168 -0.00026 0.01058 0.01035 2.07455 A15 2.09861 -0.00097 -0.00047 -0.00363 -0.00406 2.09455 A16 2.09640 -0.00416 -0.00017 -0.00959 -0.00982 2.08658 A17 2.07938 0.00338 0.00010 0.01168 0.01181 2.09120 A18 2.10739 0.00078 0.00007 -0.00209 -0.00198 2.10540 A19 1.83039 0.00118 -0.00161 0.00986 0.00781 1.83820 A20 2.05471 0.00029 -0.00201 0.00905 0.00683 2.06155 A21 1.84795 0.00053 -0.00080 -0.00696 -0.00713 1.84083 A22 1.97252 -0.00111 0.00431 -0.00960 -0.00493 1.96759 A23 1.82047 -0.00016 -0.00233 -0.00417 -0.00659 1.81387 A24 1.91934 -0.00065 0.00205 0.00059 0.00230 1.92164 A25 1.94278 -0.00145 0.00310 0.00495 0.00801 1.95080 A26 2.03559 0.00868 -0.00288 0.00190 -0.00122 2.03437 A27 1.89716 0.00107 0.00116 0.02214 0.02287 1.92003 A28 1.85166 -0.00554 -0.00070 -0.02145 -0.02234 1.82932 A29 1.86019 0.00403 -0.00066 0.03240 0.03101 1.89120 A30 1.86757 -0.00727 0.00002 -0.03882 -0.03838 1.82919 A31 1.96556 -0.02710 -0.00546 -0.06522 -0.07010 1.89546 A32 1.83369 -0.00538 0.00909 -0.01301 -0.00189 1.83180 A33 1.70023 0.01662 0.00853 0.08531 0.09398 1.79422 A34 2.21262 -0.00109 0.00457 0.01361 0.01768 2.23030 D1 0.00566 0.00012 0.00025 -0.00028 0.00004 0.00570 D2 3.13965 -0.00003 -0.00007 -0.00271 -0.00269 3.13696 D3 -3.13560 0.00015 0.00025 0.00177 0.00202 -3.13357 D4 -0.00161 0.00000 -0.00007 -0.00066 -0.00070 -0.00231 D5 0.00404 0.00008 0.00017 0.00108 0.00123 0.00527 D6 3.14011 0.00009 -0.00007 0.00330 0.00318 -3.13989 D7 -3.13788 0.00005 0.00016 -0.00094 -0.00074 -3.13863 D8 -0.00181 0.00006 -0.00007 0.00128 0.00121 -0.00060 D9 -0.01285 -0.00037 -0.00055 -0.00193 -0.00258 -0.01543 D10 -3.14100 0.00024 0.00005 -0.00232 -0.00204 3.14014 D11 3.13621 -0.00021 -0.00023 0.00050 0.00015 3.13637 D12 0.00806 0.00040 0.00036 0.00011 0.00070 0.00876 D13 0.01034 0.00033 0.00043 0.00312 0.00361 0.01395 D14 -3.10241 0.00128 0.00166 0.00604 0.00810 -3.09431 D15 3.13813 -0.00047 -0.00019 0.00309 0.00258 3.14071 D16 0.02538 0.00047 0.00104 0.00601 0.00707 0.03246 D17 0.98251 0.00185 -0.00085 0.01552 0.01492 0.99744 D18 -3.09058 0.00158 0.00212 0.01758 0.02003 -3.07056 D19 -0.93663 0.00136 0.00278 0.01889 0.02191 -0.91472 D20 -2.14526 0.00251 -0.00024 0.01516 0.01554 -2.12971 D21 0.06483 0.00224 0.00274 0.01722 0.02065 0.08548 D22 2.21878 0.00202 0.00339 0.01854 0.02253 2.24131 D23 -0.00094 -0.00005 -0.00003 -0.00212 -0.00209 -0.00303 D24 -3.13818 -0.00015 0.00013 -0.00435 -0.00417 3.14083 D25 3.11355 -0.00054 -0.00115 -0.00413 -0.00539 3.10816 D26 -0.02369 -0.00064 -0.00098 -0.00635 -0.00747 -0.03116 D27 -2.15090 0.00101 -0.00055 0.02012 0.01952 -2.13139 D28 -0.02330 -0.00103 -0.00105 -0.00344 -0.00508 -0.02837 D29 2.08862 -0.00372 -0.00211 -0.03582 -0.03860 2.05002 D30 1.01943 0.00168 0.00066 0.02234 0.02319 1.04262 D31 -3.13615 -0.00037 0.00017 -0.00122 -0.00140 -3.13755 D32 -1.02424 -0.00305 -0.00090 -0.03359 -0.03492 -1.05916 D33 -0.00635 -0.00013 -0.00027 0.00010 -0.00026 -0.00661 D34 3.14085 -0.00016 -0.00003 -0.00220 -0.00227 3.13858 D35 3.13080 -0.00002 -0.00044 0.00240 0.00188 3.13269 D36 -0.00519 -0.00005 -0.00020 0.00010 -0.00013 -0.00531 D37 -0.14308 -0.00133 -0.00575 -0.03215 -0.03664 -0.17972 D38 1.68756 0.00454 0.00714 0.03413 0.04180 1.72937 D39 1.99620 -0.00042 -0.00577 -0.01927 -0.02428 1.97192 D40 -2.45634 0.00545 0.00713 0.04701 0.05416 -2.40218 D41 -2.26059 -0.00173 -0.00493 -0.02997 -0.03401 -2.29460 D42 -0.42994 0.00415 0.00797 0.03631 0.04443 -0.38551 D43 -0.08024 -0.00195 -0.00337 -0.02640 -0.03019 -0.11043 D44 2.09444 -0.00230 -0.00186 -0.03589 -0.03831 2.05612 D45 -2.20774 -0.00351 -0.00293 -0.02625 -0.02952 -2.23725 D46 0.15959 0.00092 0.00654 0.03919 0.04465 0.20424 D47 -1.75614 0.00663 -0.00697 0.03080 0.02593 -1.73021 Item Value Threshold Converged? Maximum Force 0.083441 0.000450 NO RMS Force 0.014158 0.000300 NO Maximum Displacement 0.143162 0.001800 NO RMS Displacement 0.035876 0.001200 NO Predicted change in Energy=-1.981842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.863066 -0.486727 1.207251 2 6 0 -3.489673 -0.497969 0.985387 3 6 0 -2.821893 0.661106 0.580801 4 6 0 -3.537145 1.841650 0.377555 5 6 0 -4.918415 1.846684 0.600770 6 6 0 -5.583973 0.697870 1.016144 7 1 0 -1.177623 -0.267560 -0.413396 8 1 0 -5.380767 -1.389539 1.529840 9 1 0 -2.917568 -1.412736 1.135000 10 6 0 -1.312879 0.555607 0.362820 11 6 0 -2.938158 3.148234 -0.117043 12 1 0 -5.474093 2.771584 0.441534 13 1 0 -6.659288 0.711655 1.190238 14 1 0 -3.110615 3.981995 0.604461 15 16 0 -0.453195 1.981854 -0.029292 16 8 0 -1.521145 3.155894 -0.355423 17 8 0 0.177037 2.452296 1.312491 18 1 0 -3.392896 3.430289 -1.094559 19 1 0 -0.893629 0.094238 1.332449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391243 0.000000 3 C 2.424118 1.397524 0.000000 4 C 2.804961 2.417753 1.395199 0.000000 5 C 2.411575 2.772478 2.408610 1.399199 0.000000 6 C 1.399821 2.411860 2.796419 2.430131 1.391143 7 H 4.031999 2.712058 2.134121 3.262164 4.414984 8 H 1.089563 2.160454 3.413745 3.894521 3.398542 9 H 2.155846 1.089260 2.148746 3.398327 3.861685 10 C 3.795174 2.497207 1.528322 2.569334 3.837107 11 C 4.321108 3.848937 2.585790 1.520057 2.476026 12 H 3.402392 3.863118 3.392297 2.149567 1.090676 13 H 2.159357 3.398766 3.885816 3.418351 2.160186 14 H 4.837760 4.512081 3.333501 2.194195 2.797804 15 S 5.202874 4.049605 2.779806 3.113829 4.511479 16 O 5.184503 4.361604 2.965203 2.515700 3.764276 17 O 5.835372 4.717608 3.568937 3.878420 5.180438 18 H 4.775222 4.445981 3.286526 2.170645 2.776536 19 H 4.013679 2.685257 2.145813 3.309599 4.450317 6 7 8 9 10 6 C 0.000000 7 H 4.731972 0.000000 8 H 2.159271 4.764601 0.000000 9 H 3.402719 2.595452 2.494751 0.000000 10 C 4.323113 1.139478 4.657600 2.654367 0.000000 11 C 3.780044 3.854213 5.410171 4.729745 3.097340 12 H 2.154656 5.331694 4.302101 4.952298 4.715130 13 H 1.089404 5.794752 2.482934 4.303087 5.412306 14 H 4.131884 4.778201 5.904516 5.424193 3.876903 15 S 5.391330 2.394201 6.170750 4.353385 1.710845 16 O 4.942636 3.441134 6.253948 5.004372 2.705687 17 O 6.029516 3.494483 6.759891 4.954448 2.592133 18 H 4.089254 4.364115 5.836938 5.352734 3.835911 19 H 4.739593 1.805416 4.730218 2.531064 1.152741 11 12 13 14 15 11 C 0.000000 12 H 2.623898 0.000000 13 H 4.636023 2.491697 0.000000 14 H 1.116005 2.660389 4.861208 0.000000 15 S 2.746486 5.104388 6.451066 3.385866 0.000000 16 O 1.436944 4.050757 5.896091 2.032298 1.620263 17 O 3.497476 5.726760 7.055502 3.694582 1.555278 18 H 1.114396 2.669243 4.824996 1.808517 3.445954 19 H 3.950698 5.379829 5.800366 4.534275 2.368843 16 17 18 19 16 O 0.000000 17 O 2.482098 0.000000 18 H 2.031025 4.415290 0.000000 19 H 3.551961 2.589819 4.823477 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 -2.988052 -0.940475 0.089699 2 6 0 -1.714002 -1.469271 -0.091213 3 6 0 -0.594223 -0.634474 -0.138974 4 6 0 -0.750367 0.747094 -0.022918 5 6 0 -2.034208 1.273413 0.157358 6 6 0 -3.149422 0.444045 0.218395 7 1 0 0.671491 -1.891559 -1.310374 8 1 0 -3.859077 -1.593536 0.134120 9 1 0 -1.575675 -2.545346 -0.188244 10 6 0 0.765335 -1.303327 -0.338991 11 6 0 0.377570 1.761664 -0.117677 12 1 0 -2.152281 2.353850 0.248400 13 1 0 -4.145044 0.862344 0.361802 14 1 0 0.449394 2.388012 0.803191 15 16 0 2.163047 -0.317689 -0.295293 16 8 0 1.700992 1.235242 -0.308050 17 8 0 2.734706 -0.495344 1.140164 18 1 0 0.211408 2.436317 -0.988948 19 1 0 0.829662 -2.118263 0.473753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350885 0.7034550 0.5736184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4406225708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008304 -0.001085 -0.003674 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.559865729617E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9984 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 -0.002560847 -0.000877778 0.000715396 2 6 -0.000325202 -0.008036717 0.003247885 3 6 0.027356295 0.006369041 -0.006118550 4 6 0.009638848 0.013657991 -0.006627384 5 6 -0.006648585 0.004247790 0.000190024 6 6 -0.002344473 -0.001719376 0.000647826 7 1 0.003246564 0.011084338 0.006581945 8 1 0.000734003 -0.000203187 -0.000133656 9 1 -0.001249067 -0.001451539 0.000570502 10 6 -0.042741639 -0.049891161 0.016889521 11 6 0.002933860 -0.007288145 0.006700462 12 1 -0.001709256 -0.000209870 0.000593357 13 1 0.000306473 0.000703076 -0.000128937 14 1 0.001456625 -0.003569306 -0.000215410 15 16 0.061281829 0.043802833 0.051859258 16 8 -0.029391963 0.010493094 -0.013801282 17 8 -0.021473590 -0.022606374 -0.049707143 18 1 0.003832571 -0.000865759 0.000772176 19 1 -0.002342446 0.006361049 -0.012035989 ------------------------------------------------------------------- Cartesian Forces: Max 0.061281829 RMS 0.018443746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058423338 RMS 0.008294470 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.73D-02 DEPred=-1.98D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.4853D-01 9.1493D-01 Trust test= 1.38D+00 RLast= 3.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02010 0.02021 Eigenvalues --- 0.02126 0.02156 0.02199 0.02285 0.02368 Eigenvalues --- 0.04689 0.05490 0.06552 0.07807 0.08484 Eigenvalues --- 0.09354 0.12168 0.12628 0.12949 0.13373 Eigenvalues --- 0.15860 0.16000 0.16000 0.16007 0.17924 Eigenvalues --- 0.21998 0.22217 0.23023 0.23419 0.24297 Eigenvalues --- 0.24749 0.32206 0.33650 0.33664 0.33685 Eigenvalues --- 0.33820 0.37229 0.37230 0.37469 0.38112 Eigenvalues --- 0.39838 0.40448 0.40678 0.42406 0.43301 Eigenvalues --- 0.47684 0.48457 0.50154 0.56779 0.64476 Eigenvalues --- 1.16626 RFO step: Lambda=-1.28175247D-02 EMin= 1.80507308D-02 Quartic linear search produced a step of 0.82450. Iteration 1 RMS(Cart)= 0.02924432 RMS(Int)= 0.00155260 Iteration 2 RMS(Cart)= 0.00151006 RMS(Int)= 0.00073165 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00073164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00291 0.00825 0.00760 0.01588 2.64494 R2 2.64528 0.00192 -0.00492 0.00873 0.00387 2.64915 R3 2.05898 -0.00022 -0.00368 -0.00001 -0.00368 2.05529 R4 2.64094 0.01079 -0.02861 0.06246 0.03381 2.67475 R5 2.05840 0.00064 -0.00360 0.00429 0.00069 2.05909 R6 2.63654 0.00622 -0.06079 0.06115 0.00019 2.63673 R7 2.88811 -0.01926 -0.06111 -0.01529 -0.07655 2.81156 R8 2.64410 0.00946 -0.02244 0.05181 0.02935 2.67345 R9 2.87249 -0.01158 -0.04610 -0.00541 -0.05148 2.82101 R10 2.62888 0.00284 0.00687 0.00750 0.01441 2.64329 R11 2.06108 0.00061 -0.00252 0.00353 0.00101 2.06209 R12 2.05868 -0.00031 -0.00366 -0.00053 -0.00418 2.05449 R13 2.15330 -0.01211 -0.02903 -0.02375 -0.05278 2.10052 R14 3.23303 0.03843 0.08320 0.05308 0.13629 3.36932 R15 2.17837 -0.01352 -0.02816 -0.02881 -0.05697 2.12139 R16 2.10894 -0.00303 -0.00825 -0.00065 -0.00890 2.10004 R17 2.71543 -0.01147 -0.03269 -0.00757 -0.04011 2.67532 R18 2.10590 -0.00246 -0.00652 0.00046 -0.00606 2.09984 R19 3.06185 0.01987 0.05541 0.03028 0.08574 3.14759 R20 2.93905 -0.05842 -0.09718 -0.09648 -0.19366 2.74539 A1 2.08686 0.00145 -0.00573 0.01173 0.00594 2.09280 A2 2.10548 -0.00149 -0.00287 -0.00929 -0.01214 2.09334 A3 2.09085 0.00004 0.00860 -0.00243 0.00619 2.09704 A4 2.10734 -0.00020 -0.00542 0.00130 -0.00427 2.10307 A5 2.09829 -0.00185 -0.00183 -0.01774 -0.01950 2.07879 A6 2.07752 0.00205 0.00723 0.01647 0.02377 2.10129 A7 2.09323 -0.00173 0.01295 -0.01811 -0.00496 2.08826 A8 2.04411 -0.00106 -0.02965 0.01630 -0.01280 2.03131 A9 2.14576 0.00278 0.01669 0.00199 0.01785 2.16361 A10 2.07817 -0.00055 0.01144 -0.00375 0.00786 2.08604 A11 2.18060 0.00254 0.01581 -0.01089 0.00420 2.18479 A12 2.02397 -0.00200 -0.02734 0.01486 -0.01195 2.01202 A13 2.11409 -0.00023 -0.00518 -0.00172 -0.00703 2.10706 A14 2.07455 0.00187 0.00853 0.01467 0.02327 2.09781 A15 2.09455 -0.00164 -0.00335 -0.01295 -0.01623 2.07832 A16 2.08658 0.00126 -0.00810 0.01060 0.00246 2.08904 A17 2.09120 0.00009 0.00974 -0.00220 0.00756 2.09876 A18 2.10540 -0.00136 -0.00164 -0.00840 -0.01001 2.09539 A19 1.83820 0.00415 0.00644 0.04492 0.05073 1.88892 A20 2.06155 -0.00090 0.00563 0.00052 0.00579 2.06734 A21 1.84083 0.00309 -0.00588 0.03261 0.02761 1.86844 A22 1.96759 -0.00358 -0.00406 -0.04699 -0.05071 1.91688 A23 1.81387 0.00036 -0.00544 0.00994 0.00246 1.81633 A24 1.92164 -0.00246 0.00190 -0.03353 -0.03247 1.88916 A25 1.95080 -0.00173 0.00661 -0.00740 -0.00066 1.95014 A26 2.03437 0.00600 -0.00101 0.01408 0.01260 2.04698 A27 1.92003 -0.00025 0.01886 -0.00401 0.01438 1.93441 A28 1.82932 -0.00223 -0.01842 0.00951 -0.00914 1.82018 A29 1.89120 0.00185 0.02557 -0.00097 0.02371 1.91491 A30 1.82919 -0.00390 -0.03165 -0.01168 -0.04272 1.78647 A31 1.89546 -0.01051 -0.05779 -0.01099 -0.06807 1.82739 A32 1.83180 -0.00236 -0.00156 -0.00191 -0.00039 1.83142 A33 1.79422 0.00763 0.07749 0.02768 0.10497 1.89918 A34 2.23030 -0.00027 0.01458 0.00015 0.01351 2.24381 D1 0.00570 0.00001 0.00003 -0.00431 -0.00413 0.00156 D2 3.13696 0.00000 -0.00222 -0.00091 -0.00299 3.13397 D3 -3.13357 0.00001 0.00167 -0.00416 -0.00245 -3.13603 D4 -0.00231 0.00000 -0.00058 -0.00076 -0.00131 -0.00362 D5 0.00527 0.00006 0.00101 0.00048 0.00149 0.00675 D6 -3.13989 0.00007 0.00262 0.00174 0.00428 -3.13561 D7 -3.13863 0.00006 -0.00061 0.00032 -0.00022 -3.13885 D8 -0.00060 0.00007 0.00100 0.00158 0.00257 0.00198 D9 -0.01543 -0.00009 -0.00213 0.00495 0.00258 -0.01285 D10 3.14014 0.00001 -0.00168 -0.00875 -0.01003 3.13012 D11 3.13637 -0.00005 0.00013 0.00178 0.00168 3.13805 D12 0.00876 0.00004 0.00058 -0.01191 -0.01093 -0.00217 D13 0.01395 0.00011 0.00298 -0.00145 0.00165 0.01560 D14 -3.09431 0.00038 0.00668 -0.00994 -0.00270 -3.09701 D15 3.14071 -0.00003 0.00213 0.01317 0.01500 -3.12748 D16 0.03246 0.00024 0.00583 0.00468 0.01064 0.04310 D17 0.99744 0.00277 0.01230 0.03675 0.04985 1.04729 D18 -3.07056 0.00087 0.01651 0.01268 0.02988 -3.04068 D19 -0.91472 -0.00045 0.01807 -0.00452 0.01360 -0.90112 D20 -2.12971 0.00291 0.01282 0.02278 0.03685 -2.09286 D21 0.08548 0.00101 0.01702 -0.00129 0.01688 0.10235 D22 2.24131 -0.00031 0.01858 -0.01849 0.00060 2.24191 D23 -0.00303 -0.00007 -0.00172 -0.00272 -0.00436 -0.00739 D24 3.14083 -0.00012 -0.00344 -0.00251 -0.00588 3.13495 D25 3.10816 -0.00024 -0.00444 0.00457 -0.00016 3.10800 D26 -0.03116 -0.00029 -0.00616 0.00478 -0.00169 -0.03284 D27 -2.13139 -0.00034 0.01609 -0.00417 0.01170 -2.11968 D28 -0.02837 -0.00021 -0.00418 0.01332 0.00836 -0.02001 D29 2.05002 -0.00137 -0.03182 0.00462 -0.02809 2.02193 D30 1.04262 -0.00010 0.01912 -0.01212 0.00719 1.04980 D31 -3.13755 0.00003 -0.00116 0.00536 0.00384 -3.13371 D32 -1.05916 -0.00112 -0.02879 -0.00333 -0.03261 -1.09177 D33 -0.00661 -0.00003 -0.00021 0.00308 0.00272 -0.00389 D34 3.13858 -0.00005 -0.00187 0.00179 -0.00011 3.13847 D35 3.13269 0.00003 0.00155 0.00291 0.00428 3.13697 D36 -0.00531 0.00001 -0.00010 0.00162 0.00145 -0.00386 D37 -0.17972 -0.00100 -0.03021 -0.01601 -0.04435 -0.22407 D38 1.72937 0.00233 0.03447 0.00997 0.04537 1.77474 D39 1.97192 0.00084 -0.02002 0.00519 -0.01434 1.95757 D40 -2.40218 0.00417 0.04465 0.03117 0.07538 -2.32681 D41 -2.29460 -0.00245 -0.02804 -0.03239 -0.05859 -2.35319 D42 -0.38551 0.00088 0.03663 -0.00640 0.03113 -0.35439 D43 -0.11043 -0.00190 -0.02489 -0.03813 -0.06375 -0.17419 D44 2.05612 -0.00194 -0.03159 -0.03101 -0.06353 1.99259 D45 -2.23725 -0.00238 -0.02434 -0.03297 -0.05769 -2.29495 D46 0.20424 0.00136 0.03681 0.03760 0.07230 0.27654 D47 -1.73021 0.00449 0.02138 0.03145 0.05604 -1.67417 Item Value Threshold Converged? Maximum Force 0.058423 0.000450 NO RMS Force 0.008294 0.000300 NO Maximum Displacement 0.106129 0.001800 NO RMS Displacement 0.028853 0.001200 NO Predicted change in Energy=-1.496077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866243 -0.486078 1.207157 2 6 0 -3.484146 -0.503779 0.986930 3 6 0 -2.807581 0.668689 0.573424 4 6 0 -3.528273 1.845947 0.369658 5 6 0 -4.924462 1.856910 0.597678 6 6 0 -5.589396 0.699552 1.015932 7 1 0 -1.149371 -0.217693 -0.400419 8 1 0 -5.376133 -1.390969 1.529783 9 1 0 -2.933851 -1.430609 1.146445 10 6 0 -1.337033 0.550395 0.380838 11 6 0 -2.951566 3.134229 -0.116383 12 1 0 -5.497874 2.773132 0.447744 13 1 0 -6.662223 0.720986 1.190757 14 1 0 -3.119406 3.959694 0.608470 15 16 0 -0.407042 2.026576 0.013446 16 8 0 -1.558767 3.167841 -0.367845 17 8 0 0.220643 2.396135 1.270449 18 1 0 -3.378344 3.410433 -1.104469 19 1 0 -0.917918 0.095037 1.317431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399644 0.000000 3 C 2.444011 1.415418 0.000000 4 C 2.816009 2.429853 1.395297 0.000000 5 C 2.421662 2.792647 2.427683 1.414729 0.000000 6 C 1.401869 2.425062 2.816959 2.445428 1.398767 7 H 4.058505 2.730889 2.117475 3.242037 4.421706 8 H 1.087613 2.159029 3.428450 3.903601 3.409038 9 H 2.151734 1.089625 2.179758 3.419437 3.882197 10 C 3.769934 2.467535 1.487815 2.545606 3.824088 11 C 4.303994 3.838755 2.564265 1.492815 2.456368 12 H 3.405601 3.883809 3.417917 2.178325 1.091213 13 H 2.163982 3.412004 3.904114 3.429488 2.159139 14 H 4.814016 4.494314 3.305931 2.166133 2.771290 15 S 5.255744 4.101090 2.814253 3.146680 4.558201 16 O 5.174084 4.361570 2.948098 2.484002 3.738807 17 O 5.847014 4.713317 3.555286 3.894676 5.216847 18 H 4.768675 4.439167 3.264699 2.154796 2.775108 19 H 3.992383 2.655812 2.110319 3.282973 4.435610 6 7 8 9 10 6 C 0.000000 7 H 4.749864 0.000000 8 H 2.163285 4.792470 0.000000 9 H 3.406837 2.654868 2.472500 0.000000 10 C 4.302114 1.111548 4.626370 2.657134 0.000000 11 C 3.764031 3.816276 5.391271 4.736327 3.087093 12 H 2.151964 5.345456 4.304111 4.973312 4.717800 13 H 1.087190 5.814164 2.495861 4.304890 5.389130 14 H 4.110401 4.727521 5.879730 5.420260 3.853828 15 S 5.442680 2.399808 6.218581 4.429512 1.782966 16 O 4.924760 3.410352 6.241475 5.032859 2.731430 17 O 6.058030 3.391288 6.762641 4.960865 2.573814 18 H 4.090688 4.315936 5.829571 5.357226 3.814827 19 H 4.720068 1.761357 4.704145 2.533933 1.122593 11 12 13 14 15 11 C 0.000000 12 H 2.632929 0.000000 13 H 4.615337 2.473678 0.000000 14 H 1.111294 2.662869 4.835271 0.000000 15 S 2.778192 5.163577 6.497532 3.383477 0.000000 16 O 1.415716 4.041973 5.870401 2.003950 1.665634 17 O 3.539914 5.789681 7.084231 3.746847 1.452797 18 H 1.111190 2.703318 4.825459 1.817387 3.463153 19 H 3.927879 5.376295 5.779697 4.503860 2.385837 16 17 18 19 16 O 0.000000 17 O 2.538864 0.000000 18 H 1.977960 4.429643 0.000000 19 H 3.562719 2.567798 4.786559 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 -2.992529 -0.956780 0.081644 2 6 0 -1.710570 -1.485958 -0.106914 3 6 0 -0.581337 -0.633831 -0.152983 4 6 0 -0.751483 0.745085 -0.024543 5 6 0 -2.049963 1.272196 0.169265 6 6 0 -3.163356 0.427294 0.224449 7 1 0 0.715899 -1.845771 -1.307140 8 1 0 -3.853346 -1.620380 0.120784 9 1 0 -1.592063 -2.564276 -0.209239 10 6 0 0.738250 -1.294501 -0.342184 11 6 0 0.341751 1.758116 -0.108820 12 1 0 -2.194961 2.348327 0.277262 13 1 0 -4.155983 0.843807 0.376735 14 1 0 0.412167 2.365740 0.818978 15 16 0 2.210416 -0.292731 -0.251886 16 8 0 1.657691 1.277357 -0.312352 17 8 0 2.755666 -0.546924 1.070502 18 1 0 0.194648 2.426393 -0.984325 19 1 0 0.815552 -2.103333 0.432431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2444918 0.6991426 0.5674680 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4712326510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005888 -0.000068 -0.002904 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.700843349613E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9980 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 0.007465976 0.001661646 -0.001559807 2 6 -0.008778902 0.003324573 0.001329637 3 6 -0.000519958 -0.004682554 0.001182921 4 6 -0.011422415 -0.000546251 0.000783130 5 6 -0.000470337 -0.007352991 0.002223980 6 6 0.005007963 0.004707704 -0.002112831 7 1 0.002436028 0.001916762 -0.001702256 8 1 -0.000245401 -0.000246122 0.000021976 9 1 0.000234124 0.001407324 -0.000496492 10 6 -0.009597429 -0.017558701 0.004414045 11 6 0.003837139 0.003018178 0.003087123 12 1 0.001441888 -0.000586930 0.000006698 13 1 -0.000255301 -0.000110193 0.000077641 14 1 -0.001826012 0.000229632 0.001143035 15 16 0.002642525 0.011541464 -0.006134004 16 8 0.004514000 -0.001410354 -0.009003511 17 8 0.005500842 0.002278826 0.009006974 18 1 -0.001945703 0.001103471 -0.000938856 19 1 0.001980975 0.001304518 -0.001329403 ------------------------------------------------------------------- Cartesian Forces: Max 0.017558701 RMS 0.004781577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014906216 RMS 0.002615301 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.41D-02 DEPred=-1.50D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 1.4270D+00 1.1734D+00 Trust test= 9.42D-01 RLast= 3.91D-01 DXMaxT set to 1.17D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02017 Eigenvalues --- 0.02119 0.02152 0.02197 0.02283 0.02354 Eigenvalues --- 0.04594 0.05449 0.06490 0.07819 0.08257 Eigenvalues --- 0.09427 0.12051 0.12729 0.12975 0.13495 Eigenvalues --- 0.15989 0.16000 0.16000 0.16045 0.17593 Eigenvalues --- 0.22000 0.22450 0.22977 0.23688 0.24217 Eigenvalues --- 0.24760 0.32554 0.33652 0.33681 0.33686 Eigenvalues --- 0.34006 0.37228 0.37230 0.37643 0.38506 Eigenvalues --- 0.39896 0.40395 0.40687 0.42433 0.43318 Eigenvalues --- 0.47796 0.48474 0.50884 0.56570 0.67272 Eigenvalues --- 1.16339 RFO step: Lambda=-1.94806852D-03 EMin= 1.80487654D-02 Quartic linear search produced a step of -0.00141. Iteration 1 RMS(Cart)= 0.01171117 RMS(Int)= 0.00024952 Iteration 2 RMS(Cart)= 0.00021674 RMS(Int)= 0.00010447 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64494 -0.00838 -0.00002 -0.01531 -0.01533 2.62962 R2 2.64915 -0.00201 -0.00001 -0.00532 -0.00532 2.64383 R3 2.05529 0.00033 0.00001 0.00057 0.00057 2.05586 R4 2.67475 -0.00370 -0.00005 -0.00848 -0.00852 2.66623 R5 2.05909 -0.00115 0.00000 -0.00356 -0.00356 2.05553 R6 2.63673 0.00286 0.00000 0.00386 0.00390 2.64063 R7 2.81156 0.00302 0.00011 0.00243 0.00260 2.81416 R8 2.67345 -0.00463 -0.00004 -0.01061 -0.01066 2.66280 R9 2.82101 0.00584 0.00007 0.00869 0.00875 2.82976 R10 2.64329 -0.00764 -0.00002 -0.01413 -0.01416 2.62913 R11 2.06209 -0.00125 0.00000 -0.00377 -0.00377 2.05832 R12 2.05449 0.00026 0.00001 0.00036 0.00036 2.05486 R13 2.10052 0.00028 0.00007 -0.00326 -0.00318 2.09734 R14 3.36932 0.01491 -0.00019 0.02875 0.02858 3.39790 R15 2.12139 -0.00090 0.00008 -0.00644 -0.00636 2.11503 R16 2.10004 0.00119 0.00001 0.00234 0.00235 2.10239 R17 2.67532 0.00532 0.00006 0.00666 0.00666 2.68198 R18 2.09984 0.00186 0.00001 0.00433 0.00434 2.10419 R19 3.14759 0.00022 -0.00012 0.01085 0.01067 3.15826 R20 2.74539 0.01075 0.00027 0.00343 0.00371 2.74910 A1 2.09280 0.00039 -0.00001 -0.00014 -0.00014 2.09266 A2 2.09334 -0.00010 0.00002 -0.00018 -0.00017 2.09317 A3 2.09704 -0.00029 -0.00001 0.00031 0.00030 2.09734 A4 2.10307 0.00130 0.00001 0.00508 0.00509 2.10816 A5 2.07879 0.00035 0.00003 0.00234 0.00237 2.08115 A6 2.10129 -0.00165 -0.00003 -0.00741 -0.00744 2.09384 A7 2.08826 -0.00198 0.00001 -0.00656 -0.00659 2.08168 A8 2.03131 0.00165 0.00002 0.00303 0.00302 2.03432 A9 2.16361 0.00033 -0.00003 0.00355 0.00345 2.16707 A10 2.08604 -0.00098 -0.00001 -0.00031 -0.00031 2.08573 A11 2.18479 -0.00048 -0.00001 -0.00391 -0.00403 2.18077 A12 2.01202 0.00145 0.00002 0.00451 0.00456 2.01658 A13 2.10706 0.00085 0.00001 0.00247 0.00246 2.10952 A14 2.09781 -0.00138 -0.00003 -0.00576 -0.00579 2.09203 A15 2.07832 0.00053 0.00002 0.00329 0.00333 2.08164 A16 2.08904 0.00042 0.00000 -0.00054 -0.00055 2.08849 A17 2.09876 -0.00033 -0.00001 0.00032 0.00031 2.09907 A18 2.09539 -0.00009 0.00001 0.00022 0.00024 2.09563 A19 1.88892 0.00310 -0.00007 0.02504 0.02489 1.91382 A20 2.06734 -0.00141 -0.00001 -0.00347 -0.00349 2.06385 A21 1.86844 0.00222 -0.00004 0.01808 0.01790 1.88634 A22 1.91688 -0.00233 0.00007 -0.02839 -0.02829 1.88860 A23 1.81633 0.00028 0.00000 0.00864 0.00803 1.82436 A24 1.88916 -0.00157 0.00005 -0.01735 -0.01733 1.87183 A25 1.95014 -0.00127 0.00000 -0.00918 -0.00920 1.94094 A26 2.04698 0.00226 -0.00002 0.00768 0.00742 2.05440 A27 1.93441 -0.00157 -0.00002 -0.00735 -0.00736 1.92705 A28 1.82018 0.00068 0.00001 0.01244 0.01260 1.83278 A29 1.91491 -0.00015 -0.00003 -0.00479 -0.00494 1.90997 A30 1.78647 0.00022 0.00006 0.00241 0.00250 1.78897 A31 1.82739 0.00047 0.00010 -0.00244 -0.00265 1.82475 A32 1.83142 0.00107 0.00000 0.00795 0.00788 1.83929 A33 1.89918 0.00121 -0.00015 0.01782 0.01776 1.91694 A34 2.24381 -0.00170 -0.00002 -0.01066 -0.01099 2.23281 D1 0.00156 -0.00005 0.00001 -0.00503 -0.00503 -0.00347 D2 3.13397 -0.00005 0.00000 -0.00301 -0.00302 3.13095 D3 -3.13603 -0.00004 0.00000 -0.00334 -0.00333 -3.13936 D4 -0.00362 -0.00004 0.00000 -0.00132 -0.00132 -0.00494 D5 0.00675 0.00005 0.00000 0.00123 0.00124 0.00799 D6 -3.13561 0.00004 -0.00001 0.00365 0.00365 -3.13195 D7 -3.13885 0.00004 0.00000 -0.00047 -0.00047 -3.13932 D8 0.00198 0.00003 0.00000 0.00196 0.00195 0.00393 D9 -0.01285 0.00001 0.00000 0.00369 0.00365 -0.00920 D10 3.13012 -0.00022 0.00001 -0.01341 -0.01343 3.11669 D11 3.13805 0.00000 0.00000 0.00159 0.00157 3.13962 D12 -0.00217 -0.00023 0.00002 -0.01551 -0.01550 -0.01767 D13 0.01560 0.00005 0.00000 0.00148 0.00153 0.01713 D14 -3.09701 0.00003 0.00000 -0.01140 -0.01131 -3.10832 D15 -3.12748 0.00030 -0.00002 0.01994 0.01999 -3.10749 D16 0.04310 0.00029 -0.00001 0.00707 0.00715 0.05025 D17 1.04729 0.00194 -0.00007 0.03285 0.03303 1.08032 D18 -3.04068 0.00038 -0.00004 0.01334 0.01338 -3.02730 D19 -0.90112 -0.00087 -0.00002 0.00278 0.00262 -0.89850 D20 -2.09286 0.00170 -0.00005 0.01494 0.01504 -2.07782 D21 0.10235 0.00014 -0.00002 -0.00457 -0.00461 0.09774 D22 2.24191 -0.00111 0.00000 -0.01513 -0.01538 2.22654 D23 -0.00739 -0.00008 0.00001 -0.00539 -0.00542 -0.01281 D24 3.13495 -0.00006 0.00001 -0.00582 -0.00583 3.12912 D25 3.10800 -0.00010 0.00000 0.00612 0.00612 3.11412 D26 -0.03284 -0.00007 0.00000 0.00569 0.00570 -0.02714 D27 -2.11968 -0.00129 -0.00002 0.00405 0.00416 -2.11553 D28 -0.02001 0.00030 -0.00001 0.01920 0.01931 -0.00070 D29 2.02193 0.00094 0.00004 0.02200 0.02200 2.04394 D30 1.04980 -0.00127 -0.00001 -0.00828 -0.00816 1.04164 D31 -3.13371 0.00032 -0.00001 0.00687 0.00699 -3.12672 D32 -1.09177 0.00096 0.00005 0.00967 0.00968 -1.08208 D33 -0.00389 0.00003 0.00000 0.00401 0.00401 0.00013 D34 3.13847 0.00004 0.00000 0.00159 0.00160 3.14007 D35 3.13697 0.00001 -0.00001 0.00443 0.00442 3.14139 D36 -0.00386 0.00002 0.00000 0.00202 0.00201 -0.00185 D37 -0.22407 -0.00156 0.00006 -0.01881 -0.01886 -0.24293 D38 1.77474 0.00042 -0.00006 0.00328 0.00312 1.77786 D39 1.95757 -0.00051 0.00002 -0.01249 -0.01259 1.94499 D40 -2.32681 0.00147 -0.00011 0.00960 0.00939 -2.31741 D41 -2.35319 -0.00221 0.00008 -0.02604 -0.02588 -2.37907 D42 -0.35439 -0.00022 -0.00004 -0.00395 -0.00390 -0.35828 D43 -0.17419 -0.00206 0.00009 -0.05092 -0.05085 -0.22504 D44 1.99259 -0.00169 0.00009 -0.04793 -0.04777 1.94482 D45 -2.29495 -0.00153 0.00008 -0.04783 -0.04767 -2.34262 D46 0.27654 0.00220 -0.00010 0.04757 0.04731 0.32385 D47 -1.67417 0.00025 -0.00008 0.03223 0.03205 -1.64212 Item Value Threshold Converged? Maximum Force 0.014906 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.056390 0.001800 NO RMS Displacement 0.011731 0.001200 NO Predicted change in Energy=-9.941116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.868171 -0.481862 1.206411 2 6 0 -3.494781 -0.502673 0.983405 3 6 0 -2.813575 0.659411 0.563669 4 6 0 -3.535183 1.838749 0.361024 5 6 0 -4.923977 1.852104 0.598948 6 6 0 -5.587442 0.703254 1.018006 7 1 0 -1.119530 -0.207472 -0.405868 8 1 0 -5.378994 -1.385572 1.531882 9 1 0 -2.944542 -1.427340 1.142798 10 6 0 -1.340030 0.539446 0.384885 11 6 0 -2.950259 3.130204 -0.121004 12 1 0 -5.490251 2.771202 0.454098 13 1 0 -6.659327 0.728532 1.199181 14 1 0 -3.119724 3.947961 0.614043 15 16 0 -0.402020 2.030964 0.026222 16 8 0 -1.557708 3.163147 -0.392963 17 8 0 0.222607 2.406166 1.285343 18 1 0 -3.394131 3.415555 -1.101517 19 1 0 -0.911949 0.094649 1.318464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391534 0.000000 3 C 2.436593 1.410907 0.000000 4 C 2.806559 2.423066 1.397362 0.000000 5 C 2.412369 2.781256 2.424368 1.409091 0.000000 6 C 1.399052 2.415510 2.811171 2.435722 1.391276 7 H 4.089871 2.767496 2.135714 3.257379 4.441320 8 H 1.087917 2.151883 3.420639 3.894457 3.399993 9 H 2.144370 1.087740 2.169579 3.409892 3.868939 10 C 3.763742 2.467223 1.489191 2.550971 3.822770 11 C 4.299703 3.835886 2.567543 1.497446 2.459154 12 H 3.396378 3.870443 3.411197 2.168046 1.089215 13 H 2.161792 3.402467 3.898521 3.419849 2.152704 14 H 4.799094 4.481656 3.303154 2.164578 2.765534 15 S 5.258674 4.111045 2.825881 3.156858 4.561590 16 O 5.177186 4.368624 2.959906 2.496584 3.746264 17 O 5.853457 4.729851 3.576363 3.911178 5.221633 18 H 4.763317 4.439543 3.272036 2.155282 2.770631 19 H 3.999577 2.672093 2.122464 3.292405 4.438775 6 7 8 9 10 6 C 0.000000 7 H 4.776931 0.000000 8 H 2.161183 4.825539 0.000000 9 H 3.397046 2.686469 2.465702 0.000000 10 C 4.297462 1.109864 4.618932 2.648989 0.000000 11 C 3.760607 3.817433 5.387302 4.729528 3.092053 12 H 2.145657 5.358661 4.295668 4.958094 4.712734 13 H 1.087383 5.843084 2.493868 4.295415 5.384585 14 H 4.096455 4.723200 5.864581 5.404085 3.851987 15 S 5.443808 2.390004 6.221737 4.435204 1.798090 16 O 4.927541 3.399006 6.244846 5.035320 2.745221 17 O 6.060367 3.390079 6.768752 4.974628 2.595632 18 H 4.081613 4.334058 5.824543 5.356558 3.834153 19 H 4.724501 1.762864 4.710743 2.545338 1.119226 11 12 13 14 15 11 C 0.000000 12 H 2.628914 0.000000 13 H 4.611736 2.468681 0.000000 14 H 1.112538 2.651367 4.820363 0.000000 15 S 2.779123 5.159567 6.498158 3.377326 0.000000 16 O 1.419241 4.041786 5.872716 2.017396 1.671278 17 O 3.545296 5.784546 7.083989 3.741517 1.454759 18 H 1.113487 2.688653 4.814023 1.817114 3.484482 19 H 3.929551 5.373260 5.783459 4.496498 2.383115 16 17 18 19 16 O 0.000000 17 O 2.561104 0.000000 18 H 1.984492 4.449355 0.000000 19 H 3.572348 2.575156 4.800621 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 -2.991617 -0.953224 0.083034 2 6 0 -1.718520 -1.479675 -0.113031 3 6 0 -0.588648 -0.636363 -0.166619 4 6 0 -0.759271 0.743929 -0.031334 5 6 0 -2.051309 1.266369 0.176585 6 6 0 -3.159769 0.427494 0.233659 7 1 0 0.746976 -1.842515 -1.316656 8 1 0 -3.852908 -1.616589 0.124128 9 1 0 -1.598970 -2.555631 -0.218879 10 6 0 0.731122 -1.302117 -0.347369 11 6 0 0.341658 1.756012 -0.108715 12 1 0 -2.189591 2.340320 0.294466 13 1 0 -4.150812 0.844438 0.396117 14 1 0 0.407383 2.351647 0.828642 15 16 0 2.215174 -0.292280 -0.242745 16 8 0 1.659728 1.281252 -0.335735 17 8 0 2.761611 -0.545354 1.081521 18 1 0 0.179987 2.440451 -0.971998 19 1 0 0.822557 -2.107372 0.424558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2401304 0.6970268 0.5666987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2942123848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 -0.000097 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.714669229758E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9979 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 0.001061834 -0.001778611 0.000349964 2 6 -0.001862243 -0.000439462 0.000530438 3 6 0.003358051 -0.000387645 0.000441592 4 6 -0.001702638 0.000735511 -0.000549089 5 6 -0.001007512 -0.000780940 0.000137436 6 6 -0.001086388 0.001528347 -0.000153032 7 1 0.000219626 0.000838042 -0.001190983 8 1 -0.000629671 -0.000457326 0.000171060 9 1 0.000896664 -0.000306505 -0.000132955 10 6 -0.005938023 -0.009824909 0.002603460 11 6 0.002610078 0.001950243 0.002927823 12 1 0.000144146 0.000680624 -0.000208655 13 1 -0.000680068 -0.000286497 0.000166635 14 1 -0.000408813 -0.000273681 0.000454491 15 16 -0.000143930 0.010390262 -0.004953516 16 8 0.002411384 -0.003890207 -0.006526931 17 8 0.002679457 0.001304298 0.006531900 18 1 -0.000461575 0.000876392 -0.000130739 19 1 0.000539622 0.000122064 -0.000468900 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390262 RMS 0.002781710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009507640 RMS 0.001437159 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.38D-03 DEPred=-9.94D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.9734D+00 4.3362D-01 Trust test= 1.39D+00 RLast= 1.45D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01539 0.01817 0.01831 0.01939 0.02016 Eigenvalues --- 0.02026 0.02120 0.02152 0.02207 0.02287 Eigenvalues --- 0.03742 0.05301 0.06465 0.07850 0.08057 Eigenvalues --- 0.09532 0.12216 0.12754 0.13000 0.13470 Eigenvalues --- 0.15909 0.16000 0.16001 0.16022 0.17593 Eigenvalues --- 0.21998 0.22374 0.22912 0.23330 0.24290 Eigenvalues --- 0.24763 0.32957 0.33642 0.33653 0.33686 Eigenvalues --- 0.33951 0.37210 0.37230 0.37654 0.38515 Eigenvalues --- 0.39877 0.40406 0.40615 0.42416 0.44381 Eigenvalues --- 0.47722 0.48460 0.52959 0.59483 0.64327 Eigenvalues --- 1.13785 RFO step: Lambda=-1.07140910D-03 EMin= 1.53921192D-02 Quartic linear search produced a step of 0.73320. Iteration 1 RMS(Cart)= 0.01885698 RMS(Int)= 0.00081570 Iteration 2 RMS(Cart)= 0.00072509 RMS(Int)= 0.00036641 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00036641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 0.00067 -0.01124 0.00655 -0.00464 2.62498 R2 2.64383 0.00227 -0.00390 0.00987 0.00603 2.64986 R3 2.05586 0.00073 0.00042 0.00322 0.00364 2.05950 R4 2.66623 0.00180 -0.00625 0.00828 0.00202 2.66824 R5 2.05553 0.00069 -0.00261 0.00401 0.00140 2.05693 R6 2.64063 0.00230 0.00286 0.00478 0.00782 2.64845 R7 2.81416 -0.00057 0.00191 -0.00769 -0.00544 2.80872 R8 2.66280 0.00156 -0.00781 0.00780 -0.00006 2.66273 R9 2.82976 0.00274 0.00642 0.00379 0.01014 2.83990 R10 2.62913 0.00102 -0.01038 0.00724 -0.00313 2.62600 R11 2.05832 0.00053 -0.00277 0.00328 0.00052 2.05884 R12 2.05486 0.00069 0.00027 0.00306 0.00332 2.05818 R13 2.09734 0.00033 -0.00233 -0.00206 -0.00440 2.09294 R14 3.39790 0.00951 0.02095 0.02316 0.04424 3.44214 R15 2.11503 -0.00023 -0.00466 -0.00411 -0.00877 2.10626 R16 2.10239 0.00016 0.00172 -0.00066 0.00106 2.10345 R17 2.68198 0.00111 0.00488 -0.00220 0.00236 2.68433 R18 2.10419 0.00052 0.00318 0.00089 0.00407 2.10825 R19 3.15826 -0.00293 0.00782 0.00318 0.01069 3.16895 R20 2.74910 0.00714 0.00272 0.00516 0.00788 2.75697 A1 2.09266 -0.00024 -0.00010 -0.00197 -0.00203 2.09063 A2 2.09317 0.00045 -0.00013 0.00378 0.00363 2.09680 A3 2.09734 -0.00021 0.00022 -0.00180 -0.00160 2.09574 A4 2.10816 0.00050 0.00373 0.00254 0.00625 2.11442 A5 2.08115 0.00042 0.00174 0.00388 0.00562 2.08677 A6 2.09384 -0.00092 -0.00546 -0.00641 -0.01186 2.08199 A7 2.08168 -0.00025 -0.00483 -0.00081 -0.00572 2.07595 A8 2.03432 0.00067 0.00221 0.00029 0.00259 2.03692 A9 2.16707 -0.00042 0.00253 0.00048 0.00278 2.16985 A10 2.08573 -0.00042 -0.00022 -0.00057 -0.00068 2.08505 A11 2.18077 -0.00009 -0.00295 -0.00113 -0.00466 2.17611 A12 2.01658 0.00051 0.00334 0.00171 0.00542 2.02201 A13 2.10952 0.00047 0.00180 0.00196 0.00366 2.11318 A14 2.09203 -0.00075 -0.00424 -0.00442 -0.00861 2.08341 A15 2.08164 0.00028 0.00244 0.00246 0.00495 2.08659 A16 2.08849 -0.00007 -0.00040 -0.00119 -0.00158 2.08691 A17 2.09907 -0.00028 0.00023 -0.00199 -0.00177 2.09730 A18 2.09563 0.00035 0.00017 0.00318 0.00335 2.09898 A19 1.91382 0.00105 0.01825 0.00893 0.02710 1.94091 A20 2.06385 -0.00111 -0.00256 -0.00416 -0.00701 2.05683 A21 1.88634 0.00054 0.01313 0.00339 0.01617 1.90251 A22 1.88860 -0.00057 -0.02074 -0.01286 -0.03340 1.85520 A23 1.82436 0.00019 0.00589 0.00676 0.01154 1.83591 A24 1.87183 0.00002 -0.01271 -0.00070 -0.01333 1.85850 A25 1.94094 -0.00043 -0.00675 -0.00179 -0.00844 1.93250 A26 2.05440 0.00151 0.00544 0.00444 0.00849 2.06289 A27 1.92705 -0.00057 -0.00540 -0.00035 -0.00543 1.92162 A28 1.83278 0.00001 0.00924 0.00622 0.01618 1.84897 A29 1.90997 -0.00010 -0.00362 -0.00182 -0.00566 1.90431 A30 1.78897 -0.00045 0.00183 -0.00713 -0.00513 1.78384 A31 1.82475 0.00074 -0.00194 -0.00176 -0.00516 1.81959 A32 1.83929 -0.00036 0.00578 -0.00167 0.00399 1.84328 A33 1.91694 0.00074 0.01302 0.01530 0.02881 1.94575 A34 2.23281 -0.00109 -0.00806 -0.01289 -0.02257 2.21024 D1 -0.00347 0.00001 -0.00369 -0.00058 -0.00429 -0.00776 D2 3.13095 0.00002 -0.00222 0.00051 -0.00178 3.12917 D3 -3.13936 -0.00002 -0.00244 -0.00188 -0.00430 3.13953 D4 -0.00494 -0.00001 -0.00097 -0.00079 -0.00179 -0.00673 D5 0.00799 0.00003 0.00091 0.00183 0.00279 0.01078 D6 -3.13195 -0.00003 0.00268 -0.00082 0.00190 -3.13006 D7 -3.13932 0.00006 -0.00034 0.00315 0.00282 -3.13650 D8 0.00393 0.00000 0.00143 0.00051 0.00192 0.00585 D9 -0.00920 -0.00005 0.00268 -0.00217 0.00043 -0.00878 D10 3.11669 -0.00005 -0.00984 -0.00529 -0.01534 3.10135 D11 3.13962 -0.00006 0.00115 -0.00331 -0.00215 3.13747 D12 -0.01767 -0.00006 -0.01137 -0.00643 -0.01792 -0.03559 D13 0.01713 0.00005 0.00112 0.00359 0.00487 0.02200 D14 -3.10832 0.00017 -0.00829 0.00291 -0.00519 -3.11351 D15 -3.10749 0.00003 0.01465 0.00697 0.02194 -3.08556 D16 0.05025 0.00015 0.00524 0.00629 0.01188 0.06213 D17 1.08032 0.00074 0.02422 0.01071 0.03550 1.11582 D18 -3.02730 0.00001 0.00981 -0.00251 0.00756 -3.01974 D19 -0.89850 -0.00031 0.00192 -0.00360 -0.00196 -0.90046 D20 -2.07782 0.00075 0.01103 0.00741 0.01870 -2.05912 D21 0.09774 0.00002 -0.00338 -0.00581 -0.00923 0.08851 D22 2.22654 -0.00030 -0.01127 -0.00691 -0.01875 2.20778 D23 -0.01281 -0.00001 -0.00397 -0.00239 -0.00649 -0.01930 D24 3.12912 0.00003 -0.00427 -0.00065 -0.00499 3.12413 D25 3.11412 -0.00013 0.00448 -0.00179 0.00261 3.11673 D26 -0.02714 -0.00009 0.00418 -0.00005 0.00411 -0.02303 D27 -2.11553 -0.00046 0.00305 0.01990 0.02339 -2.09214 D28 -0.00070 0.00035 0.01416 0.03031 0.04499 0.04429 D29 2.04394 0.00035 0.01613 0.02366 0.03976 2.08370 D30 1.04164 -0.00034 -0.00599 0.01926 0.01371 1.05535 D31 -3.12672 0.00048 0.00513 0.02967 0.03531 -3.09141 D32 -1.08208 0.00047 0.00710 0.02302 0.03008 -1.05200 D33 0.00013 -0.00003 0.00294 -0.00037 0.00260 0.00272 D34 3.14007 0.00003 0.00117 0.00227 0.00349 -3.13962 D35 3.14139 -0.00006 0.00324 -0.00210 0.00109 -3.14071 D36 -0.00185 -0.00001 0.00147 0.00054 0.00198 0.00013 D37 -0.24293 -0.00116 -0.01383 -0.02423 -0.03848 -0.28141 D38 1.77786 -0.00016 0.00228 -0.00856 -0.00672 1.77114 D39 1.94499 -0.00108 -0.00923 -0.02665 -0.03605 1.90893 D40 -2.31741 -0.00008 0.00689 -0.01098 -0.00429 -2.32170 D41 -2.37907 -0.00112 -0.01897 -0.02523 -0.04410 -2.42317 D42 -0.35828 -0.00011 -0.00286 -0.00956 -0.01234 -0.37062 D43 -0.22504 -0.00168 -0.03729 -0.07056 -0.10776 -0.33280 D44 1.94482 -0.00120 -0.03503 -0.06479 -0.09952 1.84530 D45 -2.34262 -0.00148 -0.03495 -0.06734 -0.10190 -2.44452 D46 0.32385 0.00170 0.03469 0.06369 0.09766 0.42152 D47 -1.64212 0.00143 0.02350 0.05988 0.08307 -1.55905 Item Value Threshold Converged? Maximum Force 0.009508 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.113266 0.001800 NO RMS Displacement 0.019114 0.001200 NO Predicted change in Energy=-8.368427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.875071 -0.485188 1.206350 2 6 0 -3.504873 -0.508246 0.979266 3 6 0 -2.815206 0.648757 0.555740 4 6 0 -3.537139 1.832947 0.353969 5 6 0 -4.923966 1.850144 0.602679 6 6 0 -5.591567 0.706149 1.022945 7 1 0 -1.086358 -0.194046 -0.407298 8 1 0 -5.391171 -1.388457 1.531157 9 1 0 -2.950339 -1.432016 1.133965 10 6 0 -1.342819 0.526867 0.393422 11 6 0 -2.941604 3.126060 -0.127318 12 1 0 -5.480798 2.775817 0.461073 13 1 0 -6.664237 0.733957 1.209586 14 1 0 -3.091414 3.932775 0.624852 15 16 0 -0.397563 2.042845 0.038226 16 8 0 -1.559108 3.148162 -0.452901 17 8 0 0.209266 2.433322 1.306199 18 1 0 -3.415561 3.431648 -1.089935 19 1 0 -0.909458 0.094931 1.325048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389080 0.000000 3 C 2.439708 1.411974 0.000000 4 C 2.808980 2.423473 1.401501 0.000000 5 C 2.412589 2.778065 2.427427 1.409057 0.000000 6 C 1.402243 2.414737 2.815982 2.436776 1.389618 7 H 4.128313 2.805440 2.150970 3.270253 4.463854 8 H 1.089841 2.153480 3.425971 3.898801 3.401307 9 H 2.146233 1.088481 2.163845 3.407743 3.866528 10 C 3.763231 2.467619 1.486313 2.553907 3.823540 11 C 4.307909 3.840570 2.572853 1.502811 2.467918 12 H 3.399485 3.867541 3.411558 2.162935 1.089489 13 H 2.165049 3.402601 3.905101 3.423245 2.154705 14 H 4.799789 4.474285 3.296338 2.163637 2.774183 15 S 5.272907 4.129043 2.838362 3.162386 4.565530 16 O 5.191335 4.382513 2.973577 2.508672 3.757842 17 O 5.863289 4.749161 3.591001 3.911872 5.213934 18 H 4.769141 4.451104 3.288336 2.157657 2.764305 19 H 4.009578 2.686925 2.128481 3.296725 4.440592 6 7 8 9 10 6 C 0.000000 7 H 4.811741 0.000000 8 H 2.164674 4.869870 0.000000 9 H 3.400023 2.717073 2.473321 0.000000 10 C 4.298871 1.107537 4.620829 2.640028 0.000000 11 C 3.768472 3.813585 5.397387 4.729373 3.095656 12 H 2.147440 5.374500 4.300499 4.955993 4.710119 13 H 1.089142 5.881176 2.495745 4.300022 5.387624 14 H 4.101263 4.702790 5.867349 5.390741 3.835539 15 S 5.452899 2.382564 6.240096 4.448817 1.821501 16 O 4.939866 3.375785 6.261159 5.042986 2.763012 17 O 6.059127 3.393785 6.783915 4.995359 2.622347 18 H 4.077697 4.363122 5.831515 5.368183 3.864500 19 H 4.731489 1.765169 4.725322 2.556028 1.114584 11 12 13 14 15 11 C 0.000000 12 H 2.629901 0.000000 13 H 4.622496 2.475883 0.000000 14 H 1.113100 2.659799 4.831089 0.000000 15 S 2.770001 5.153186 6.508185 3.342574 0.000000 16 O 1.420489 4.043964 5.886816 2.031042 1.676937 17 O 3.530274 5.762671 7.081118 3.688778 1.458927 18 H 1.115640 2.664759 4.808246 1.815680 3.508537 19 H 3.927687 5.369427 5.791301 4.469928 2.390045 16 17 18 19 16 O 0.000000 17 O 2.594720 0.000000 18 H 1.983077 4.458417 0.000000 19 H 3.592404 2.592291 4.821449 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 -3.001683 -0.944461 0.079804 2 6 0 -1.733877 -1.473934 -0.124813 3 6 0 -0.594785 -0.641366 -0.179323 4 6 0 -0.758820 0.742860 -0.033672 5 6 0 -2.046963 1.268461 0.189652 6 6 0 -3.160431 0.438917 0.245185 7 1 0 0.775915 -1.840843 -1.323486 8 1 0 -3.869881 -1.602182 0.117092 9 1 0 -1.613409 -2.549457 -0.241135 10 6 0 0.718414 -1.316348 -0.349711 11 6 0 0.355919 1.748227 -0.104631 12 1 0 -2.170533 2.343162 0.319013 13 1 0 -4.150299 0.859593 0.416715 14 1 0 0.435686 2.315913 0.849498 15 16 0 2.221929 -0.295122 -0.229685 16 8 0 1.665904 1.278817 -0.389908 17 8 0 2.756985 -0.539462 1.105411 18 1 0 0.174317 2.463662 -0.941186 19 1 0 0.817586 -2.116861 0.419471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2276711 0.6934785 0.5654536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8365595599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000585 0.000140 0.001384 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.726109059451E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9979 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 -0.001941024 -0.000134761 0.000347431 2 6 0.001261401 -0.000893769 -0.000414896 3 6 0.000150300 0.002521505 0.000903426 4 6 0.003757258 -0.000758225 -0.000759106 5 6 -0.000013680 0.001082176 -0.000989049 6 6 -0.000904488 -0.001292957 0.000498406 7 1 -0.001715792 -0.000613197 -0.000882980 8 1 -0.000004715 0.000456861 -0.000087082 9 1 0.000216339 -0.000601335 0.000117617 10 6 0.000344158 -0.000030088 -0.000082516 11 6 -0.000735535 0.001045798 0.002909847 12 1 -0.000449257 0.000391119 -0.000050473 13 1 0.000371928 -0.000178339 0.000016645 14 1 0.000657831 -0.000630114 0.000098786 15 16 -0.002338249 0.007217030 -0.001983516 16 8 0.002389942 -0.007455237 -0.002945520 17 8 -0.001271594 0.000178902 0.002206865 18 1 0.000285635 0.000600273 0.000540735 19 1 -0.000060457 -0.000905642 0.000555380 ------------------------------------------------------------------- Cartesian Forces: Max 0.007455237 RMS 0.001825724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006169663 RMS 0.000936382 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.14D-03 DEPred=-8.37D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.9734D+00 7.9736D-01 Trust test= 1.37D+00 RLast= 2.66D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01818 0.01848 0.01905 0.02021 Eigenvalues --- 0.02023 0.02124 0.02153 0.02206 0.02290 Eigenvalues --- 0.03514 0.05254 0.06482 0.07864 0.08312 Eigenvalues --- 0.10245 0.12562 0.12980 0.13186 0.13754 Eigenvalues --- 0.15960 0.16000 0.16001 0.16119 0.17617 Eigenvalues --- 0.21999 0.22332 0.23041 0.23392 0.24430 Eigenvalues --- 0.24824 0.33027 0.33651 0.33685 0.33800 Eigenvalues --- 0.34055 0.37213 0.37231 0.37649 0.38661 Eigenvalues --- 0.39864 0.40438 0.41111 0.42658 0.44845 Eigenvalues --- 0.47860 0.48473 0.57387 0.60681 0.69189 Eigenvalues --- 1.12676 RFO step: Lambda=-7.92395307D-04 EMin= 7.90918164D-03 Quartic linear search produced a step of 0.65346. Iteration 1 RMS(Cart)= 0.02596309 RMS(Int)= 0.00136488 Iteration 2 RMS(Cart)= 0.00126705 RMS(Int)= 0.00065780 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00065779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00173 -0.00303 -0.00289 -0.00581 2.61917 R2 2.64986 -0.00035 0.00394 -0.00516 -0.00107 2.64879 R3 2.05950 -0.00040 0.00238 -0.00211 0.00027 2.05977 R4 2.66824 0.00129 0.00132 0.00025 0.00153 2.66978 R5 2.05693 0.00064 0.00092 0.00054 0.00145 2.05838 R6 2.64845 -0.00176 0.00511 -0.00339 0.00203 2.65048 R7 2.80872 -0.00124 -0.00355 -0.00074 -0.00357 2.80515 R8 2.66273 0.00112 -0.00004 -0.00161 -0.00176 2.66097 R9 2.83990 -0.00148 0.00663 -0.00230 0.00413 2.84403 R10 2.62600 0.00151 -0.00205 -0.00329 -0.00530 2.62070 R11 2.05884 0.00057 0.00034 0.00025 0.00059 2.05943 R12 2.05818 -0.00037 0.00217 -0.00203 0.00014 2.05832 R13 2.09294 0.00064 -0.00287 0.00126 -0.00161 2.09133 R14 3.44214 0.00157 0.02891 0.00885 0.03805 3.48019 R15 2.10626 0.00079 -0.00573 0.00071 -0.00502 2.10124 R16 2.10345 -0.00048 0.00069 -0.00074 -0.00004 2.10341 R17 2.68433 -0.00077 0.00154 0.00005 0.00092 2.68525 R18 2.10825 -0.00042 0.00266 0.00009 0.00275 2.11100 R19 3.16895 -0.00617 0.00699 -0.00527 0.00114 3.17009 R20 2.75697 0.00144 0.00515 0.00315 0.00829 2.76527 A1 2.09063 -0.00014 -0.00132 0.00047 -0.00075 2.08988 A2 2.09680 0.00031 0.00237 0.00133 0.00364 2.10045 A3 2.09574 -0.00017 -0.00105 -0.00180 -0.00290 2.09284 A4 2.11442 -0.00043 0.00408 -0.00048 0.00351 2.11793 A5 2.08677 0.00009 0.00367 0.00002 0.00373 2.09050 A6 2.08199 0.00035 -0.00775 0.00046 -0.00724 2.07474 A7 2.07595 0.00059 -0.00374 -0.00067 -0.00454 2.07141 A8 2.03692 -0.00004 0.00169 0.00061 0.00267 2.03958 A9 2.16985 -0.00054 0.00182 0.00010 0.00157 2.17141 A10 2.08505 0.00009 -0.00045 0.00013 -0.00004 2.08501 A11 2.17611 0.00063 -0.00304 0.00162 -0.00266 2.17345 A12 2.02201 -0.00072 0.00354 -0.00174 0.00271 2.02472 A13 2.11318 -0.00013 0.00239 -0.00030 0.00186 2.11503 A14 2.08341 0.00025 -0.00563 0.00068 -0.00484 2.07858 A15 2.08659 -0.00012 0.00324 -0.00037 0.00298 2.08957 A16 2.08691 0.00002 -0.00103 0.00082 -0.00017 2.08673 A17 2.09730 -0.00020 -0.00115 -0.00165 -0.00282 2.09448 A18 2.09898 0.00018 0.00219 0.00083 0.00300 2.10197 A19 1.94091 -0.00082 0.01771 -0.00174 0.01600 1.95691 A20 2.05683 -0.00085 -0.00458 -0.00475 -0.00999 2.04684 A21 1.90251 -0.00050 0.01057 -0.00034 0.00999 1.91251 A22 1.85520 0.00119 -0.02182 0.00135 -0.02016 1.83504 A23 1.83591 0.00018 0.00754 0.00389 0.01073 1.84664 A24 1.85850 0.00099 -0.00871 0.00275 -0.00573 1.85277 A25 1.93250 0.00041 -0.00551 0.00106 -0.00401 1.92849 A26 2.06289 -0.00030 0.00555 -0.00505 -0.00248 2.06042 A27 1.92162 0.00020 -0.00355 0.00079 -0.00194 1.91968 A28 1.84897 -0.00009 0.01057 0.00597 0.01783 1.86680 A29 1.90431 -0.00005 -0.00370 -0.00071 -0.00463 1.89968 A30 1.78384 -0.00022 -0.00335 -0.00204 -0.00483 1.77901 A31 1.81959 0.00036 -0.00337 -0.00431 -0.01049 1.80910 A32 1.84328 -0.00130 0.00261 -0.00554 -0.00281 1.84047 A33 1.94575 -0.00004 0.01883 0.00387 0.02358 1.96934 A34 2.21024 0.00033 -0.01475 -0.00793 -0.02617 2.18407 D1 -0.00776 0.00006 -0.00281 0.00138 -0.00146 -0.00922 D2 3.12917 0.00005 -0.00116 -0.00012 -0.00139 3.12778 D3 3.13953 0.00004 -0.00281 0.00202 -0.00077 3.13876 D4 -0.00673 0.00003 -0.00117 0.00052 -0.00069 -0.00742 D5 0.01078 -0.00001 0.00183 0.00109 0.00298 0.01376 D6 -3.13006 -0.00002 0.00124 0.00140 0.00268 -3.12738 D7 -3.13650 0.00001 0.00184 0.00046 0.00230 -3.13420 D8 0.00585 0.00000 0.00126 0.00077 0.00200 0.00785 D9 -0.00878 -0.00005 0.00028 -0.00326 -0.00305 -0.01183 D10 3.10135 0.00010 -0.01003 -0.00177 -0.01207 3.08928 D11 3.13747 -0.00004 -0.00140 -0.00177 -0.00315 3.13432 D12 -0.03559 0.00011 -0.01171 -0.00028 -0.01217 -0.04776 D13 0.02200 -0.00002 0.00318 0.00267 0.00600 0.02800 D14 -3.11351 0.00010 -0.00339 0.00315 -0.00010 -3.11361 D15 -3.08556 -0.00019 0.01433 0.00104 0.01574 -3.06981 D16 0.06213 -0.00007 0.00776 0.00152 0.00964 0.07176 D17 1.11582 -0.00048 0.02320 -0.00480 0.01887 1.13469 D18 -3.01974 -0.00024 0.00494 -0.00830 -0.00312 -3.02286 D19 -0.90046 0.00006 -0.00128 -0.00833 -0.00984 -0.91030 D20 -2.05912 -0.00030 0.01222 -0.00323 0.00917 -2.04995 D21 0.08851 -0.00006 -0.00603 -0.00673 -0.01282 0.07568 D22 2.20778 0.00024 -0.01226 -0.00676 -0.01954 2.18824 D23 -0.01930 0.00007 -0.00424 -0.00027 -0.00467 -0.02396 D24 3.12413 0.00005 -0.00326 -0.00118 -0.00451 3.11962 D25 3.11673 -0.00003 0.00171 -0.00070 0.00091 3.11764 D26 -0.02303 -0.00006 0.00269 -0.00161 0.00106 -0.02196 D27 -2.09214 0.00037 0.01528 0.03194 0.04789 -2.04425 D28 0.04429 0.00037 0.02940 0.03713 0.06709 0.11137 D29 2.08370 0.00004 0.02598 0.03162 0.05752 2.14122 D30 1.05535 0.00048 0.00896 0.03239 0.04199 1.09733 D31 -3.09141 0.00048 0.02307 0.03759 0.06118 -3.03023 D32 -1.05200 0.00015 0.01966 0.03207 0.05162 -1.00039 D33 0.00272 -0.00007 0.00170 -0.00165 0.00008 0.00280 D34 -3.13962 -0.00005 0.00228 -0.00195 0.00038 -3.13924 D35 -3.14071 -0.00004 0.00071 -0.00074 -0.00008 -3.14079 D36 0.00013 -0.00003 0.00130 -0.00104 0.00022 0.00035 D37 -0.28141 -0.00053 -0.02515 -0.01994 -0.04547 -0.32688 D38 1.77114 -0.00097 -0.00439 -0.01992 -0.02488 1.74626 D39 1.90893 -0.00124 -0.02356 -0.02462 -0.04819 1.86074 D40 -2.32170 -0.00168 -0.00280 -0.02460 -0.02761 -2.34931 D41 -2.42317 -0.00009 -0.02882 -0.01845 -0.04718 -2.47035 D42 -0.37062 -0.00054 -0.00806 -0.01843 -0.02659 -0.39721 D43 -0.33280 -0.00128 -0.07041 -0.07361 -0.14353 -0.47633 D44 1.84530 -0.00102 -0.06503 -0.07075 -0.13544 1.70986 D45 -2.44452 -0.00120 -0.06659 -0.07018 -0.13605 -2.58057 D46 0.42152 0.00120 0.06382 0.06210 0.12469 0.54621 D47 -1.55905 0.00254 0.05428 0.06914 0.12320 -1.43585 Item Value Threshold Converged? Maximum Force 0.006170 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.147486 0.001800 NO RMS Displacement 0.026403 0.001200 NO Predicted change in Energy=-5.914816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.879332 -0.485775 1.202164 2 6 0 -3.512535 -0.513334 0.973879 3 6 0 -2.814423 0.640191 0.552003 4 6 0 -3.534530 1.826817 0.350573 5 6 0 -4.919364 1.848197 0.604721 6 6 0 -5.590127 0.709099 1.023984 7 1 0 -1.062956 -0.189683 -0.401548 8 1 0 -5.402023 -1.386181 1.524847 9 1 0 -2.957453 -1.438332 1.124639 10 6 0 -1.342652 0.516507 0.403324 11 6 0 -2.931648 3.119504 -0.129531 12 1 0 -5.469259 2.778820 0.466060 13 1 0 -6.662054 0.738880 1.214981 14 1 0 -3.037780 3.910773 0.646077 15 16 0 -0.398555 2.055928 0.042093 16 8 0 -1.568567 3.112731 -0.530947 17 8 0 0.167223 2.476249 1.324481 18 1 0 -3.445364 3.457285 -1.062216 19 1 0 -0.907586 0.098751 1.337445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386005 0.000000 3 C 2.440155 1.412784 0.000000 4 C 2.807451 2.421838 1.402572 0.000000 5 C 2.409557 2.773496 2.427516 1.408125 0.000000 6 C 1.401678 2.411067 2.816389 2.434801 1.386812 7 H 4.150216 2.827894 2.159997 3.277291 4.476318 8 H 1.089982 2.153043 3.427576 3.897410 3.397174 9 H 2.146391 1.089249 2.160700 3.404907 3.862730 10 C 3.761758 2.468703 1.484424 2.554217 3.821889 11 C 4.308703 3.840893 2.573951 1.504994 2.471105 12 H 3.398152 3.863279 3.410172 2.159357 1.089802 13 H 2.162878 3.397888 3.905578 3.422311 2.154059 14 H 4.798977 4.461566 3.279549 2.162627 2.792183 15 S 5.280471 4.143211 2.846179 3.159428 4.560418 16 O 5.187879 4.380851 2.972943 2.509116 3.757210 17 O 5.852885 4.754066 3.585811 3.882426 5.175507 18 H 4.767746 4.462736 3.307538 2.159247 2.746001 19 H 4.016807 2.700479 2.132160 3.295597 4.437546 6 7 8 9 10 6 C 0.000000 7 H 4.830655 0.000000 8 H 2.162509 4.895928 0.000000 9 H 3.398906 2.734500 2.477662 0.000000 10 C 4.296901 1.106686 4.621312 2.636147 0.000000 11 C 3.769371 3.810082 5.398232 4.727312 3.095875 12 H 2.147005 5.383332 4.297997 4.952500 4.706472 13 H 1.089217 5.901296 2.489895 4.297962 5.385562 14 H 4.111934 4.670245 5.866821 5.371070 3.801767 15 S 5.452566 2.383488 6.251508 4.464271 1.841636 16 O 4.936416 3.343400 6.257945 5.038069 2.768443 17 O 6.029941 3.405834 6.780487 5.012731 2.639856 18 H 4.062605 4.405987 5.829285 5.384000 3.900946 19 H 4.732544 1.769585 4.737099 2.570965 1.111928 11 12 13 14 15 11 C 0.000000 12 H 2.628738 0.000000 13 H 4.625041 2.478910 0.000000 14 H 1.113076 2.688087 4.849733 0.000000 15 S 2.752673 5.139490 6.507050 3.281883 0.000000 16 O 1.420976 4.039916 5.884475 2.044712 1.677538 17 O 3.482949 5.709497 7.047656 3.576330 1.463316 18 H 1.117095 2.625280 4.787739 1.813847 3.530771 19 H 3.920944 5.361990 5.791257 4.421225 2.401581 16 17 18 19 16 O 0.000000 17 O 2.619291 0.000000 18 H 1.980740 4.439542 0.000000 19 H 3.607196 2.609191 4.845456 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 -3.008386 -0.927568 0.073643 2 6 0 -1.748446 -1.465913 -0.135513 3 6 0 -0.598223 -0.647062 -0.184794 4 6 0 -0.751304 0.738665 -0.031380 5 6 0 -2.033594 1.272360 0.200386 6 6 0 -3.152908 0.455207 0.251822 7 1 0 0.790066 -1.850108 -1.320982 8 1 0 -3.885144 -1.574332 0.106068 9 1 0 -1.633937 -2.541816 -0.261150 10 6 0 0.707785 -1.334128 -0.345406 11 6 0 0.375912 1.733772 -0.095825 12 1 0 -2.142810 2.347739 0.339314 13 1 0 -4.139410 0.881311 0.429709 14 1 0 0.488942 2.258281 0.879395 15 16 0 2.226548 -0.300266 -0.218475 16 8 0 1.664386 1.261083 -0.464024 17 8 0 2.732139 -0.515060 1.137820 18 1 0 0.171757 2.491063 -0.891268 19 1 0 0.808552 -2.128062 0.426539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2223744 0.6932114 0.5675662 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8311873145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002456 0.000371 0.001974 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.735464053653E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9979 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 -0.003770824 -0.001109289 0.000886184 2 6 0.005006748 -0.001689948 -0.001022590 3 6 -0.001065463 0.003159245 0.001234134 4 6 0.006729738 -0.001042256 -0.001266754 5 6 0.000205214 0.003878509 -0.001952782 6 6 -0.002864530 -0.002221399 0.001094434 7 1 -0.002743949 -0.001217951 -0.000300093 8 1 0.000213861 0.000261821 -0.000055890 9 1 -0.000186285 -0.000675171 0.000225946 10 6 0.004741966 0.006623787 -0.002237359 11 6 -0.002923407 0.001393236 0.002421944 12 1 -0.000802604 0.000281746 0.000004342 13 1 0.000252615 0.000066743 -0.000026779 14 1 0.001426003 -0.000783781 -0.000124067 15 16 -0.003009587 0.002882143 0.001457129 16 8 0.002201967 -0.008508313 -0.000213820 17 8 -0.003903852 -0.000552305 -0.001746369 18 1 0.000830146 0.000450572 0.000894363 19 1 -0.000337758 -0.001197388 0.000728025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008508313 RMS 0.002510103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006913782 RMS 0.001400431 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.35D-04 DEPred=-5.91D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.9734D+00 1.0463D+00 Trust test= 1.58D+00 RLast= 3.49D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.01819 0.01836 0.01923 0.02022 Eigenvalues --- 0.02026 0.02125 0.02155 0.02206 0.02291 Eigenvalues --- 0.03532 0.05268 0.06535 0.07861 0.08345 Eigenvalues --- 0.10319 0.12490 0.12933 0.13130 0.13663 Eigenvalues --- 0.16000 0.16001 0.16038 0.16190 0.17372 Eigenvalues --- 0.22001 0.22271 0.22803 0.23451 0.24419 Eigenvalues --- 0.24766 0.32883 0.33655 0.33685 0.33771 Eigenvalues --- 0.34061 0.37228 0.37231 0.37652 0.38638 Eigenvalues --- 0.39849 0.40579 0.41086 0.42777 0.44709 Eigenvalues --- 0.47838 0.48474 0.56862 0.62020 0.83273 Eigenvalues --- 1.08071 RFO step: Lambda=-1.17759772D-03 EMin= 2.88592525D-03 Quartic linear search produced a step of 1.11669. Iteration 1 RMS(Cart)= 0.04532045 RMS(Int)= 0.01050426 Iteration 2 RMS(Cart)= 0.00865931 RMS(Int)= 0.00203023 Iteration 3 RMS(Cart)= 0.00014780 RMS(Int)= 0.00202645 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00202645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61917 0.00430 -0.00649 0.00298 -0.00313 2.61604 R2 2.64879 0.00131 -0.00119 0.00421 0.00355 2.65234 R3 2.05977 -0.00034 0.00030 -0.00024 0.00006 2.05983 R4 2.66978 0.00140 0.00171 -0.00021 0.00136 2.67114 R5 2.05838 0.00051 0.00162 -0.00008 0.00154 2.05992 R6 2.65048 -0.00229 0.00226 -0.00084 0.00221 2.65268 R7 2.80515 -0.00122 -0.00399 0.00149 -0.00021 2.80494 R8 2.66097 0.00237 -0.00197 0.00245 0.00012 2.66108 R9 2.84403 -0.00287 0.00461 -0.00134 0.00246 2.84649 R10 2.62070 0.00398 -0.00592 0.00311 -0.00267 2.61803 R11 2.05943 0.00065 0.00066 0.00047 0.00113 2.06055 R12 2.05832 -0.00025 0.00016 0.00002 0.00018 2.05850 R13 2.09133 0.00030 -0.00180 0.00040 -0.00139 2.08994 R14 3.48019 -0.00467 0.04249 0.00277 0.04625 3.52644 R15 2.10124 0.00093 -0.00560 0.00068 -0.00493 2.09631 R16 2.10341 -0.00078 -0.00005 -0.00125 -0.00130 2.10211 R17 2.68525 -0.00130 0.00103 0.00140 0.00026 2.68551 R18 2.11100 -0.00099 0.00307 -0.00087 0.00220 2.11321 R19 3.17009 -0.00691 0.00127 -0.01054 -0.01095 3.15914 R20 2.76527 -0.00320 0.00926 0.00107 0.01034 2.77560 A1 2.08988 -0.00024 -0.00084 0.00041 -0.00007 2.08982 A2 2.10045 0.00007 0.00407 -0.00088 0.00301 2.10345 A3 2.09284 0.00018 -0.00324 0.00047 -0.00294 2.08990 A4 2.11793 -0.00088 0.00392 -0.00183 0.00176 2.11969 A5 2.09050 -0.00011 0.00417 -0.00018 0.00415 2.09465 A6 2.07474 0.00098 -0.00809 0.00201 -0.00591 2.06883 A7 2.07141 0.00146 -0.00507 0.00234 -0.00315 2.06826 A8 2.03958 -0.00084 0.00298 -0.00160 0.00285 2.04243 A9 2.17141 -0.00061 0.00175 -0.00060 0.00003 2.17144 A10 2.08501 0.00054 -0.00005 0.00093 0.00188 2.08689 A11 2.17345 0.00051 -0.00297 -0.00024 -0.00746 2.16599 A12 2.02472 -0.00105 0.00303 -0.00069 0.00556 2.03028 A13 2.11503 -0.00060 0.00207 -0.00177 -0.00048 2.11455 A14 2.07858 0.00087 -0.00540 0.00243 -0.00258 2.07600 A15 2.08957 -0.00027 0.00333 -0.00066 0.00306 2.09263 A16 2.08673 -0.00028 -0.00019 -0.00010 -0.00017 2.08657 A17 2.09448 0.00021 -0.00315 0.00064 -0.00258 2.09189 A18 2.10197 0.00007 0.00335 -0.00053 0.00275 2.10472 A19 1.95691 -0.00186 0.01786 -0.00683 0.01118 1.96809 A20 2.04684 -0.00021 -0.01115 -0.00459 -0.01766 2.02918 A21 1.91251 -0.00100 0.01116 -0.00191 0.00944 1.92194 A22 1.83504 0.00194 -0.02251 0.00894 -0.01299 1.82205 A23 1.84664 0.00021 0.01198 0.00282 0.01422 1.86086 A24 1.85277 0.00117 -0.00640 0.00296 -0.00270 1.85006 A25 1.92849 0.00107 -0.00448 0.00498 0.00215 1.93064 A26 2.06042 -0.00156 -0.00277 -0.01296 -0.02511 2.03531 A27 1.91968 0.00078 -0.00217 0.00490 0.00544 1.92512 A28 1.86680 -0.00025 0.01991 0.00482 0.02807 1.89487 A29 1.89968 -0.00003 -0.00517 0.00051 -0.00522 1.89446 A30 1.77901 -0.00004 -0.00540 -0.00213 -0.00502 1.77399 A31 1.80910 0.00027 -0.01171 -0.00849 -0.02872 1.78038 A32 1.84047 -0.00122 -0.00314 -0.00412 -0.00644 1.83402 A33 1.96934 -0.00089 0.02634 -0.00244 0.02593 1.99527 A34 2.18407 0.00131 -0.02923 -0.00946 -0.05036 2.13371 D1 -0.00922 0.00006 -0.00163 0.00149 -0.00017 -0.00939 D2 3.12778 0.00009 -0.00155 0.00104 -0.00056 3.12722 D3 3.13876 0.00002 -0.00085 0.00110 0.00026 3.13902 D4 -0.00742 0.00005 -0.00077 0.00066 -0.00013 -0.00755 D5 0.01376 -0.00006 0.00332 0.00041 0.00376 0.01752 D6 -3.12738 -0.00004 0.00299 0.00033 0.00335 -3.12403 D7 -3.13420 -0.00002 0.00257 0.00079 0.00336 -3.13084 D8 0.00785 0.00000 0.00224 0.00071 0.00295 0.01080 D9 -0.01183 0.00001 -0.00341 -0.00246 -0.00586 -0.01768 D10 3.08928 0.00022 -0.01347 0.00119 -0.01240 3.07688 D11 3.13432 -0.00002 -0.00352 -0.00202 -0.00550 3.12882 D12 -0.04776 0.00019 -0.01359 0.00164 -0.01204 -0.05980 D13 0.02800 -0.00010 0.00670 0.00156 0.00831 0.03631 D14 -3.11361 -0.00005 -0.00012 0.00094 0.00077 -3.11284 D15 -3.06981 -0.00032 0.01758 -0.00238 0.01532 -3.05450 D16 0.07176 -0.00028 0.01076 -0.00300 0.00777 0.07953 D17 1.13469 -0.00129 0.02108 -0.01379 0.00778 1.14247 D18 -3.02286 -0.00038 -0.00348 -0.01098 -0.01454 -3.03739 D19 -0.91030 0.00022 -0.01098 -0.01191 -0.02330 -0.93359 D20 -2.04995 -0.00101 0.01024 -0.00983 0.00073 -2.04922 D21 0.07568 -0.00010 -0.01432 -0.00702 -0.02158 0.05410 D22 2.18824 0.00050 -0.02182 -0.00795 -0.03034 2.15790 D23 -0.02396 0.00013 -0.00521 0.00036 -0.00495 -0.02891 D24 3.11962 0.00007 -0.00504 0.00042 -0.00469 3.11492 D25 3.11764 0.00009 0.00102 0.00092 0.00202 3.11967 D26 -0.02196 0.00003 0.00119 0.00099 0.00228 -0.01968 D27 -2.04425 0.00099 0.05348 0.05121 0.10626 -1.93799 D28 0.11137 0.00034 0.07491 0.05193 0.12680 0.23818 D29 2.14122 -0.00016 0.06423 0.04424 0.10786 2.24908 D30 1.09733 0.00104 0.04689 0.05061 0.09893 1.19627 D31 -3.03023 0.00038 0.06832 0.05133 0.11948 -2.91075 D32 -1.00039 -0.00011 0.05764 0.04365 0.10054 -0.89985 D33 0.00280 -0.00006 0.00009 -0.00134 -0.00122 0.00159 D34 -3.13924 -0.00008 0.00042 -0.00126 -0.00080 -3.14005 D35 -3.14079 0.00000 -0.00009 -0.00141 -0.00148 3.14092 D36 0.00035 -0.00002 0.00024 -0.00132 -0.00107 -0.00072 D37 -0.32688 -0.00009 -0.05077 -0.02417 -0.07467 -0.40155 D38 1.74626 -0.00149 -0.02778 -0.03249 -0.06102 1.68524 D39 1.86074 -0.00110 -0.05382 -0.02905 -0.08241 1.77833 D40 -2.34931 -0.00251 -0.03083 -0.03736 -0.06876 -2.41807 D41 -2.47035 0.00043 -0.05268 -0.02093 -0.07307 -2.54341 D42 -0.39721 -0.00097 -0.02969 -0.02924 -0.05942 -0.45663 D43 -0.47633 -0.00102 -0.16028 -0.09559 -0.25343 -0.72976 D44 1.70986 -0.00096 -0.15125 -0.09437 -0.24541 1.46445 D45 -2.58057 -0.00110 -0.15192 -0.09294 -0.24298 -2.82354 D46 0.54621 0.00107 0.13924 0.07869 0.21436 0.76056 D47 -1.43585 0.00275 0.13758 0.08942 0.22709 -1.20876 Item Value Threshold Converged? Maximum Force 0.006914 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.243931 0.001800 NO RMS Displacement 0.051634 0.001200 NO Predicted change in Energy=-1.074571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.884004 -0.488462 1.193514 2 6 0 -3.518801 -0.521739 0.966513 3 6 0 -2.811944 0.629752 0.551285 4 6 0 -3.529132 1.819402 0.349144 5 6 0 -4.913578 1.848235 0.605003 6 6 0 -5.589345 0.712691 1.021194 7 1 0 -1.039146 -0.192901 -0.385231 8 1 0 -5.414371 -1.386212 1.511141 9 1 0 -2.964298 -1.448892 1.111951 10 6 0 -1.338839 0.505368 0.418339 11 6 0 -2.910633 3.108054 -0.126008 12 1 0 -5.456060 2.784240 0.468701 13 1 0 -6.660766 0.745030 1.215142 14 1 0 -2.915179 3.867713 0.686585 15 16 0 -0.408397 2.077558 0.037720 16 8 0 -1.596327 3.024500 -0.660030 17 8 0 0.066949 2.564948 1.339192 18 1 0 -3.482483 3.515046 -0.996556 19 1 0 -0.902632 0.112095 1.359430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384347 0.000000 3 C 2.440552 1.413505 0.000000 4 C 2.806220 2.421197 1.403740 0.000000 5 C 2.409849 2.773603 2.429908 1.408185 0.000000 6 C 1.403556 2.411216 2.818093 2.433297 1.385401 7 H 4.166860 2.843244 2.167171 3.284616 4.489769 8 H 1.090014 2.153397 3.429003 3.896193 3.396105 9 H 2.148103 1.090063 2.158314 3.403330 3.863643 10 C 3.762551 2.471372 1.484312 2.555162 3.823205 11 C 4.309322 3.839124 2.571078 1.506298 2.476552 12 H 3.400467 3.863973 3.411742 2.158300 1.090399 13 H 2.163066 3.396832 3.907356 3.422186 2.154529 14 H 4.807235 4.439596 3.242430 2.164805 2.842278 15 S 5.286906 4.158560 2.852530 3.146843 4.546543 16 O 5.156098 4.349410 2.946154 2.491271 3.740062 17 O 5.818630 4.745959 3.557218 3.803660 5.085111 18 H 4.773756 4.488941 3.342208 2.165246 2.718691 19 H 4.029829 2.720381 2.136947 3.291517 4.435204 6 7 8 9 10 6 C 0.000000 7 H 4.847931 0.000000 8 H 2.162420 4.915568 0.000000 9 H 3.401698 2.743224 2.483171 0.000000 10 C 4.298048 1.105948 4.624095 2.634833 0.000000 11 C 3.772178 3.803415 5.398832 4.722412 3.088822 12 H 2.148098 5.394599 4.298963 4.953993 4.706092 13 H 1.089314 5.919757 2.486626 4.299746 5.386579 14 H 4.149372 4.599660 5.876187 5.333820 3.723193 15 S 5.447229 2.394101 6.263262 4.485806 1.866112 16 O 4.910720 3.276833 6.224615 5.002249 2.752309 17 O 5.960338 3.435522 6.759149 5.034978 2.658209 18 H 4.045167 4.482464 5.834644 5.418025 3.956677 19 H 4.737130 1.776374 4.756441 2.597767 1.109322 11 12 13 14 15 11 C 0.000000 12 H 2.633958 0.000000 13 H 4.630989 2.483317 0.000000 14 H 1.112389 2.770824 4.905093 0.000000 15 S 2.711073 5.115080 6.500313 3.147957 0.000000 16 O 1.421113 4.028561 5.861809 2.064885 1.671745 17 O 3.362703 5.595487 6.970626 3.319063 1.468786 18 H 1.118261 2.564384 4.760890 1.810848 3.547689 19 H 3.900560 5.354201 5.794613 4.313668 2.419552 16 17 18 19 16 O 0.000000 17 O 2.640940 0.000000 18 H 1.977743 4.353948 0.000000 19 H 3.611307 2.637609 4.877128 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 -3.016177 -0.897352 0.064152 2 6 0 -1.766281 -1.454840 -0.144132 3 6 0 -0.600039 -0.657092 -0.182528 4 6 0 -0.732798 0.731473 -0.025210 5 6 0 -2.005958 1.285732 0.208981 6 6 0 -3.137789 0.488042 0.253528 7 1 0 0.796099 -1.881095 -1.300225 8 1 0 -3.905866 -1.526628 0.088547 9 1 0 -1.665100 -2.531869 -0.278330 10 6 0 0.696651 -1.364785 -0.327263 11 6 0 0.418220 1.701545 -0.080446 12 1 0 -2.093982 2.362756 0.354722 13 1 0 -4.118419 0.926705 0.433927 14 1 0 0.608726 2.140896 0.923589 15 16 0 2.231271 -0.310382 -0.202564 16 8 0 1.645277 1.204734 -0.597238 17 8 0 2.674111 -0.443396 1.191542 18 1 0 0.192087 2.531637 -0.794812 19 1 0 0.796035 -2.143336 0.456685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2227979 0.6958491 0.5743027 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2321183376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007713 0.000772 0.003445 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.749660620762E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9978 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 -0.005380532 -0.000095339 0.000877262 2 6 0.007053699 -0.002003511 -0.001383708 3 6 -0.001636634 0.003455247 0.001482054 4 6 0.007152234 -0.001461759 -0.001203289 5 6 0.000844662 0.004944907 -0.002512151 6 6 -0.002889258 -0.003926337 0.001559822 7 1 -0.003284324 -0.001342084 0.000513035 8 1 0.000412299 0.000215689 -0.000060107 9 1 -0.000688010 -0.000590071 0.000329184 10 6 0.008127947 0.013195732 -0.004286818 11 6 -0.005792571 0.001795183 0.001051416 12 1 -0.000835172 -0.000096035 0.000075330 13 1 0.000353496 0.000206199 -0.000106852 14 1 0.002058591 -0.001007733 -0.000422913 15 16 -0.001747949 -0.005630034 0.006013620 16 8 0.001506921 -0.005315723 0.002505285 17 8 -0.005828539 -0.001179342 -0.006220134 18 1 0.001141631 0.000044954 0.001299355 19 1 -0.000568492 -0.001209942 0.000489610 ------------------------------------------------------------------- Cartesian Forces: Max 0.013195732 RMS 0.003549664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011374256 RMS 0.001913737 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.42D-03 DEPred=-1.07D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 1.9734D+00 1.8880D+00 Trust test= 1.32D+00 RLast= 6.29D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.01821 0.01830 0.01954 0.02022 Eigenvalues --- 0.02035 0.02127 0.02156 0.02207 0.02292 Eigenvalues --- 0.03583 0.05400 0.06667 0.07827 0.08310 Eigenvalues --- 0.10277 0.12324 0.12822 0.12837 0.13356 Eigenvalues --- 0.16000 0.16002 0.16038 0.16155 0.17009 Eigenvalues --- 0.21973 0.22004 0.22213 0.22939 0.24311 Eigenvalues --- 0.24747 0.32499 0.33655 0.33685 0.33754 Eigenvalues --- 0.34002 0.37230 0.37234 0.37699 0.38604 Eigenvalues --- 0.39815 0.40456 0.41059 0.42774 0.44578 Eigenvalues --- 0.47864 0.48471 0.56258 0.62849 0.76640 Eigenvalues --- 1.09515 RFO step: Lambda=-1.12862511D-03 EMin= 2.44123914D-03 Quartic linear search produced a step of 0.40321. Iteration 1 RMS(Cart)= 0.03853246 RMS(Int)= 0.00225887 Iteration 2 RMS(Cart)= 0.00204717 RMS(Int)= 0.00124664 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00124663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61604 0.00522 -0.00126 0.00438 0.00336 2.61939 R2 2.65234 0.00029 0.00143 -0.00223 -0.00046 2.65187 R3 2.05983 -0.00040 0.00002 -0.00129 -0.00126 2.05856 R4 2.67114 0.00115 0.00055 0.00015 0.00061 2.67175 R5 2.05992 0.00020 0.00062 -0.00034 0.00028 2.06020 R6 2.65268 -0.00274 0.00089 -0.00301 -0.00177 2.65091 R7 2.80494 -0.00130 -0.00008 0.00221 0.00344 2.80838 R8 2.66108 0.00215 0.00005 0.00102 0.00083 2.66192 R9 2.84649 -0.00329 0.00099 -0.00225 -0.00182 2.84467 R10 2.61803 0.00482 -0.00108 0.00395 0.00297 2.62100 R11 2.06055 0.00032 0.00045 -0.00024 0.00022 2.06077 R12 2.05850 -0.00036 0.00007 -0.00126 -0.00119 2.05732 R13 2.08994 -0.00042 -0.00056 0.00068 0.00011 2.09005 R14 3.52644 -0.01137 0.01865 -0.01190 0.00738 3.53382 R15 2.09631 0.00062 -0.00199 0.00246 0.00047 2.09679 R16 2.10211 -0.00101 -0.00052 -0.00185 -0.00238 2.09973 R17 2.68551 -0.00032 0.00010 0.00369 0.00247 2.68798 R18 2.11321 -0.00158 0.00089 -0.00287 -0.00198 2.11123 R19 3.15914 -0.00403 -0.00441 -0.01228 -0.01750 3.14164 R20 2.77560 -0.00779 0.00417 -0.00105 0.00312 2.77872 A1 2.08982 -0.00020 -0.00003 0.00081 0.00100 2.09081 A2 2.10345 -0.00015 0.00121 -0.00110 0.00000 2.10346 A3 2.08990 0.00035 -0.00119 0.00030 -0.00099 2.08890 A4 2.11969 -0.00108 0.00071 -0.00325 -0.00276 2.11693 A5 2.09465 -0.00043 0.00167 -0.00248 -0.00070 2.09395 A6 2.06883 0.00151 -0.00238 0.00573 0.00346 2.07229 A7 2.06826 0.00166 -0.00127 0.00342 0.00191 2.07017 A8 2.04243 -0.00152 0.00115 -0.00184 0.00032 2.04275 A9 2.17144 -0.00013 0.00001 -0.00107 -0.00187 2.16957 A10 2.08689 0.00059 0.00076 -0.00005 0.00136 2.08826 A11 2.16599 0.00019 -0.00301 -0.00088 -0.00665 2.15935 A12 2.03028 -0.00077 0.00224 0.00096 0.00529 2.03556 A13 2.11455 -0.00067 -0.00019 -0.00157 -0.00227 2.11229 A14 2.07600 0.00113 -0.00104 0.00368 0.00289 2.07889 A15 2.09263 -0.00046 0.00123 -0.00211 -0.00063 2.09201 A16 2.08657 -0.00030 -0.00007 0.00073 0.00073 2.08730 A17 2.09189 0.00038 -0.00104 0.00018 -0.00090 2.09099 A18 2.10472 -0.00008 0.00111 -0.00091 0.00016 2.10489 A19 1.96809 -0.00254 0.00451 -0.01484 -0.01028 1.95781 A20 2.02918 0.00100 -0.00712 -0.00063 -0.00885 2.02033 A21 1.92194 -0.00141 0.00381 -0.00671 -0.00251 1.91943 A22 1.82205 0.00198 -0.00524 0.01746 0.01240 1.83446 A23 1.86086 0.00026 0.00573 -0.00071 0.00478 1.86564 A24 1.85006 0.00099 -0.00109 0.00739 0.00675 1.85681 A25 1.93064 0.00139 0.00087 0.00591 0.00771 1.93835 A26 2.03531 -0.00266 -0.01012 -0.01586 -0.03148 2.00382 A27 1.92512 0.00123 0.00219 0.00729 0.01108 1.93620 A28 1.89487 -0.00040 0.01132 -0.00218 0.01070 1.90557 A29 1.89446 0.00005 -0.00210 0.00212 -0.00040 1.89406 A30 1.77399 0.00042 -0.00202 0.00337 0.00331 1.77731 A31 1.78038 0.00004 -0.01158 -0.00756 -0.02408 1.75630 A32 1.83402 -0.00047 -0.00260 -0.00245 -0.00480 1.82923 A33 1.99527 -0.00225 0.01046 -0.01707 -0.00593 1.98934 A34 2.13371 0.00167 -0.02031 -0.00476 -0.03265 2.10106 D1 -0.00939 0.00005 -0.00007 0.00318 0.00315 -0.00624 D2 3.12722 0.00012 -0.00022 0.00233 0.00224 3.12946 D3 3.13902 0.00000 0.00010 0.00205 0.00212 3.14114 D4 -0.00755 0.00006 -0.00005 0.00120 0.00121 -0.00634 D5 0.01752 -0.00010 0.00152 -0.00101 0.00043 0.01795 D6 -3.12403 -0.00006 0.00135 -0.00171 -0.00039 -3.12442 D7 -3.13084 -0.00005 0.00135 0.00011 0.00146 -3.12938 D8 0.01080 -0.00001 0.00119 -0.00059 0.00063 0.01143 D9 -0.01768 0.00007 -0.00236 -0.00186 -0.00412 -0.02180 D10 3.07688 0.00033 -0.00500 0.00934 0.00463 3.08151 D11 3.12882 0.00001 -0.00222 -0.00100 -0.00321 3.12561 D12 -0.05980 0.00027 -0.00486 0.01020 0.00553 -0.05427 D13 0.03631 -0.00018 0.00335 -0.00162 0.00157 0.03788 D14 -3.11284 -0.00024 0.00031 0.00203 0.00211 -3.11073 D15 -3.05450 -0.00042 0.00618 -0.01370 -0.00793 -3.06243 D16 0.07953 -0.00048 0.00313 -0.01005 -0.00739 0.07214 D17 1.14247 -0.00190 0.00314 -0.02523 -0.02206 1.12041 D18 -3.03739 -0.00052 -0.00586 -0.01415 -0.02042 -3.05781 D19 -0.93359 0.00039 -0.00939 -0.01010 -0.01976 -0.95336 D20 -2.04922 -0.00157 0.00029 -0.01318 -0.01265 -2.06187 D21 0.05410 -0.00019 -0.00870 -0.00209 -0.01101 0.04309 D22 2.15790 0.00072 -0.01223 0.00196 -0.01036 2.14754 D23 -0.02891 0.00018 -0.00200 0.00388 0.00201 -0.02691 D24 3.11492 0.00009 -0.00189 0.00341 0.00153 3.11646 D25 3.11967 0.00023 0.00082 0.00051 0.00155 3.12122 D26 -0.01968 0.00014 0.00092 0.00004 0.00108 -0.01860 D27 -1.93799 0.00165 0.04284 0.04609 0.08964 -1.84835 D28 0.23818 0.00017 0.05113 0.03547 0.08577 0.32395 D29 2.24908 -0.00011 0.04349 0.03490 0.07771 2.32679 D30 1.19627 0.00160 0.03989 0.04963 0.09015 1.28642 D31 -2.91075 0.00011 0.04818 0.03900 0.08628 -2.82447 D32 -0.89985 -0.00016 0.04054 0.03843 0.07822 -0.82163 D33 0.00159 -0.00004 -0.00049 -0.00252 -0.00302 -0.00143 D34 -3.14005 -0.00009 -0.00032 -0.00181 -0.00219 3.14095 D35 3.14092 0.00005 -0.00060 -0.00203 -0.00254 3.13838 D36 -0.00072 0.00000 -0.00043 -0.00133 -0.00171 -0.00242 D37 -0.40155 0.00060 -0.03011 -0.01017 -0.03961 -0.44116 D38 1.68524 -0.00206 -0.02460 -0.03334 -0.05797 1.62726 D39 1.77833 -0.00049 -0.03323 -0.01616 -0.04909 1.72924 D40 -2.41807 -0.00315 -0.02773 -0.03933 -0.06746 -2.48553 D41 -2.54341 0.00101 -0.02946 -0.00676 -0.03571 -2.57913 D42 -0.45663 -0.00165 -0.02396 -0.02993 -0.05408 -0.51071 D43 -0.72976 -0.00017 -0.10218 -0.05527 -0.15586 -0.88561 D44 1.46445 -0.00069 -0.09895 -0.06139 -0.16059 1.30386 D45 -2.82354 -0.00058 -0.09797 -0.05829 -0.15538 -2.97892 D46 0.76056 0.00055 0.08643 0.04243 0.12688 0.88745 D47 -1.20876 0.00202 0.09156 0.05689 0.14848 -1.06028 Item Value Threshold Converged? Maximum Force 0.011374 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.192879 0.001800 NO RMS Displacement 0.039231 0.001200 NO Predicted change in Energy=-8.878518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.884612 -0.490051 1.187189 2 6 0 -3.516648 -0.524779 0.966268 3 6 0 -2.808985 0.629575 0.559343 4 6 0 -3.524405 1.818726 0.354543 5 6 0 -4.911000 1.848944 0.600860 6 6 0 -5.588729 0.711325 1.013411 7 1 0 -1.045287 -0.205760 -0.370264 8 1 0 -5.417394 -1.387209 1.500115 9 1 0 -2.964884 -1.453790 1.111374 10 6 0 -1.334059 0.505788 0.425704 11 6 0 -2.894416 3.102699 -0.115090 12 1 0 -5.454352 2.784131 0.461524 13 1 0 -6.660429 0.742636 1.202400 14 1 0 -2.813112 3.835089 0.716539 15 16 0 -0.419210 2.086026 0.022150 16 8 0 -1.621377 2.952369 -0.731570 17 8 0 -0.017811 2.631644 1.327279 18 1 0 -3.493947 3.564234 -0.937110 19 1 0 -0.898329 0.124831 1.372361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386123 0.000000 3 C 2.440488 1.413827 0.000000 4 C 2.806049 2.422041 1.402801 0.000000 5 C 2.411508 2.777102 2.430443 1.408627 0.000000 6 C 1.403311 2.413233 2.817772 2.433491 1.386972 7 H 4.152938 2.827669 2.161616 3.281755 4.484264 8 H 1.089345 2.154441 3.428742 3.895351 3.396731 9 H 2.149395 1.090212 2.160891 3.405175 3.867304 10 C 3.765366 2.473454 1.486132 2.554699 3.824821 11 C 4.308673 3.836027 2.564860 1.505333 2.480140 12 H 3.401685 3.867602 3.413158 2.160589 1.090514 13 H 2.161776 3.397861 3.906396 3.422204 2.155521 14 H 4.818657 4.423321 3.209369 2.168571 2.891243 15 S 5.285197 4.159542 2.849711 3.134354 4.535117 16 O 5.116697 4.308742 2.910712 2.467044 3.716791 17 O 5.783628 4.726013 3.519753 3.728707 5.008353 18 H 4.783703 4.510364 3.364636 2.171657 2.704739 19 H 4.037675 2.728095 2.136906 3.286565 4.435009 6 7 8 9 10 6 C 0.000000 7 H 4.837196 0.000000 8 H 2.161037 4.899945 0.000000 9 H 3.403217 2.727211 2.484021 0.000000 10 C 4.299985 1.106009 4.627249 2.640015 0.000000 11 C 3.775117 3.798723 5.397553 4.719192 3.077519 12 H 2.149224 5.391769 4.298850 4.957795 4.708391 13 H 1.088686 5.907838 2.483950 4.299957 5.387910 14 H 4.189282 4.542555 5.888011 5.305767 3.654644 15 S 5.440251 2.407955 6.263353 4.494125 1.870015 16 O 4.879254 3.230511 6.182403 4.961420 2.721689 17 O 5.900955 3.462402 6.733243 5.042085 2.657934 18 H 4.041254 4.531016 5.844357 5.445802 3.984529 19 H 4.740535 1.779784 4.767026 2.613581 1.109571 11 12 13 14 15 11 C 0.000000 12 H 2.643338 0.000000 13 H 4.635573 2.484195 0.000000 14 H 1.111131 2.854066 4.959957 0.000000 15 S 2.679386 5.102260 6.492343 3.045023 0.000000 16 O 1.422419 4.017894 5.832256 2.072788 1.662483 17 O 3.252258 5.507155 6.907122 3.104028 1.470436 18 H 1.117215 2.531388 4.750319 1.808716 3.543908 19 H 3.881311 5.353395 5.797617 4.226406 2.428767 16 17 18 19 16 O 0.000000 17 O 2.629287 0.000000 18 H 1.980693 4.252141 0.000000 19 H 3.597818 2.657340 4.888801 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 -3.018038 -0.876398 0.059439 2 6 0 -1.771435 -1.449723 -0.137074 3 6 0 -0.597420 -0.662475 -0.166011 4 6 0 -0.716707 0.727315 -0.017334 5 6 0 -1.985653 1.298300 0.201711 6 6 0 -3.126679 0.510796 0.241575 7 1 0 0.777101 -1.911878 -1.271573 8 1 0 -3.914531 -1.494935 0.079060 9 1 0 -1.682470 -2.528435 -0.267558 10 6 0 0.695450 -1.382205 -0.304084 11 6 0 0.450534 1.676499 -0.068576 12 1 0 -2.065354 2.377109 0.339704 13 1 0 -4.103945 0.959310 0.411939 14 1 0 0.704596 2.052040 0.945836 15 16 0 2.231578 -0.321041 -0.198269 16 8 0 1.622269 1.149242 -0.678750 17 8 0 2.625871 -0.370752 1.217445 18 1 0 0.224643 2.551975 -0.724842 19 1 0 0.789281 -2.149106 0.492288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2352211 0.7003313 0.5809219 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9013252802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008168 0.000557 0.002220 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.760983158415E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9978 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 -0.003805240 0.000163264 0.000509869 2 6 0.005578167 -0.001221455 -0.001054406 3 6 -0.000773020 0.001548341 0.001396598 4 6 0.003714347 -0.000667597 -0.000715228 5 6 0.000975665 0.003627852 -0.001987530 6 6 -0.001955464 -0.002955717 0.001128695 7 1 -0.002329434 -0.000641378 0.000754046 8 1 0.000381200 -0.000085005 0.000021935 9 1 -0.000695881 -0.000214267 0.000254684 10 6 0.007435690 0.012715237 -0.003947870 11 6 -0.005957000 0.001587756 0.000276574 12 1 -0.000517407 -0.000257389 0.000061519 13 1 0.000096766 0.000320941 -0.000114522 14 1 0.001728094 -0.000857157 -0.000211465 15 16 0.000584863 -0.011006618 0.008621296 16 8 -0.000403893 0.000053155 0.000739126 17 8 -0.004823619 -0.001084834 -0.006767234 18 1 0.001113040 -0.000315238 0.001193153 19 1 -0.000346874 -0.000709889 -0.000159240 ------------------------------------------------------------------- Cartesian Forces: Max 0.012715237 RMS 0.003382824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012330954 RMS 0.001740347 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.13D-03 DEPred=-8.88D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 3.1752D+00 1.2639D+00 Trust test= 1.28D+00 RLast= 4.21D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01804 0.01823 0.01970 0.02017 Eigenvalues --- 0.02039 0.02126 0.02156 0.02209 0.02290 Eigenvalues --- 0.03627 0.05555 0.06391 0.07010 0.07968 Eigenvalues --- 0.08869 0.12056 0.12315 0.12775 0.13334 Eigenvalues --- 0.15906 0.16000 0.16002 0.16045 0.16875 Eigenvalues --- 0.20877 0.21823 0.21998 0.22632 0.24223 Eigenvalues --- 0.24753 0.32215 0.33653 0.33685 0.33749 Eigenvalues --- 0.33911 0.37204 0.37245 0.37644 0.38594 Eigenvalues --- 0.39812 0.40442 0.41007 0.42841 0.44208 Eigenvalues --- 0.47041 0.48448 0.53291 0.59328 0.63416 Eigenvalues --- 1.11882 RFO step: Lambda=-1.17265257D-03 EMin= 3.69626084D-03 Quartic linear search produced a step of 0.66147. Iteration 1 RMS(Cart)= 0.03215364 RMS(Int)= 0.00105164 Iteration 2 RMS(Cart)= 0.00090274 RMS(Int)= 0.00059063 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00059063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61939 0.00369 0.00222 0.00697 0.00930 2.62870 R2 2.65187 0.00030 -0.00031 -0.00177 -0.00193 2.64995 R3 2.05856 -0.00011 -0.00084 -0.00084 -0.00168 2.05689 R4 2.67175 0.00024 0.00040 -0.00209 -0.00172 2.67003 R5 2.06020 -0.00014 0.00019 -0.00151 -0.00132 2.05888 R6 2.65091 -0.00102 -0.00117 -0.00206 -0.00319 2.64772 R7 2.80838 -0.00079 0.00228 0.00215 0.00493 2.81331 R8 2.66192 0.00101 0.00055 0.00025 0.00069 2.66261 R9 2.84467 -0.00209 -0.00121 -0.00351 -0.00502 2.83965 R10 2.62100 0.00344 0.00196 0.00637 0.00837 2.62936 R11 2.06077 0.00003 0.00014 -0.00075 -0.00061 2.06016 R12 2.05732 -0.00011 -0.00078 -0.00081 -0.00160 2.05572 R13 2.09005 -0.00074 0.00008 0.00090 0.00098 2.09103 R14 3.53382 -0.01233 0.00488 -0.03810 -0.03291 3.50091 R15 2.09679 -0.00003 0.00031 0.00404 0.00435 2.10114 R16 2.09973 -0.00060 -0.00157 -0.00129 -0.00286 2.09687 R17 2.68798 0.00098 0.00163 0.00659 0.00764 2.69562 R18 2.11123 -0.00161 -0.00131 -0.00622 -0.00753 2.10370 R19 3.14164 0.00134 -0.01158 -0.00835 -0.02011 3.12153 R20 2.77872 -0.00773 0.00206 -0.00702 -0.00495 2.77377 A1 2.09081 -0.00007 0.00066 0.00100 0.00174 2.09255 A2 2.10346 -0.00035 0.00000 -0.00390 -0.00395 2.09951 A3 2.08890 0.00041 -0.00066 0.00291 0.00221 2.09111 A4 2.11693 -0.00069 -0.00183 -0.00452 -0.00645 2.11049 A5 2.09395 -0.00043 -0.00047 -0.00456 -0.00498 2.08897 A6 2.07229 0.00112 0.00229 0.00908 0.01142 2.08371 A7 2.07017 0.00103 0.00126 0.00554 0.00668 2.07685 A8 2.04275 -0.00148 0.00021 -0.00452 -0.00385 2.03890 A9 2.16957 0.00046 -0.00124 -0.00043 -0.00225 2.16731 A10 2.08826 0.00049 0.00090 -0.00057 0.00067 2.08892 A11 2.15935 -0.00027 -0.00440 0.00197 -0.00379 2.15556 A12 2.03556 -0.00022 0.00350 -0.00136 0.00314 2.03871 A13 2.11229 -0.00050 -0.00150 -0.00177 -0.00352 2.10876 A14 2.07889 0.00084 0.00191 0.00548 0.00752 2.08641 A15 2.09201 -0.00034 -0.00041 -0.00371 -0.00400 2.08801 A16 2.08730 -0.00025 0.00049 0.00059 0.00108 2.08839 A17 2.09099 0.00047 -0.00060 0.00281 0.00221 2.09320 A18 2.10489 -0.00022 0.00011 -0.00340 -0.00329 2.10160 A19 1.95781 -0.00189 -0.00680 -0.02319 -0.03012 1.92769 A20 2.02033 0.00145 -0.00585 0.00735 0.00110 2.02144 A21 1.91943 -0.00104 -0.00166 -0.01074 -0.01227 1.90716 A22 1.83446 0.00108 0.00820 0.02547 0.03368 1.86814 A23 1.86564 0.00014 0.00316 -0.00735 -0.00495 1.86069 A24 1.85681 0.00035 0.00446 0.00994 0.01457 1.87139 A25 1.93835 0.00080 0.00510 0.00449 0.00976 1.94811 A26 2.00382 -0.00231 -0.02083 -0.00430 -0.02753 1.97629 A27 1.93620 0.00122 0.00733 0.00647 0.01440 1.95061 A28 1.90557 -0.00017 0.00708 -0.01524 -0.00779 1.89778 A29 1.89406 0.00017 -0.00027 0.00547 0.00484 1.89890 A30 1.77731 0.00034 0.00219 0.00334 0.00679 1.78410 A31 1.75630 0.00019 -0.01593 0.00829 -0.00969 1.74661 A32 1.82923 0.00025 -0.00317 0.00204 -0.00155 1.82768 A33 1.98934 -0.00256 -0.00392 -0.03792 -0.04188 1.94747 A34 2.10106 0.00086 -0.02160 0.01656 -0.00870 2.09236 D1 -0.00624 0.00002 0.00208 0.00341 0.00554 -0.00071 D2 3.12946 0.00006 0.00148 0.00284 0.00446 3.13392 D3 3.14114 -0.00001 0.00140 0.00230 0.00368 -3.13837 D4 -0.00634 0.00004 0.00080 0.00173 0.00260 -0.00374 D5 0.01795 -0.00008 0.00029 -0.00385 -0.00362 0.01433 D6 -3.12442 -0.00004 -0.00026 -0.00371 -0.00401 -3.12843 D7 -3.12938 -0.00006 0.00096 -0.00277 -0.00179 -3.13117 D8 0.01143 -0.00002 0.00042 -0.00263 -0.00218 0.00925 D9 -0.02180 0.00009 -0.00272 0.00227 -0.00039 -0.02219 D10 3.08151 0.00024 0.00306 0.01856 0.02193 3.10344 D11 3.12561 0.00005 -0.00212 0.00288 0.00074 3.12635 D12 -0.05427 0.00020 0.00366 0.01917 0.02306 -0.03121 D13 0.03788 -0.00014 0.00104 -0.00749 -0.00661 0.03127 D14 -3.11073 -0.00026 0.00140 -0.00206 -0.00085 -3.11159 D15 -3.06243 -0.00026 -0.00525 -0.02497 -0.03067 -3.09310 D16 0.07214 -0.00038 -0.00489 -0.01955 -0.02492 0.04723 D17 1.12041 -0.00139 -0.01459 -0.03271 -0.04713 1.07328 D18 -3.05781 -0.00036 -0.01351 -0.01147 -0.02532 -3.08313 D19 -0.95336 0.00033 -0.01307 -0.00152 -0.01491 -0.96827 D20 -2.06187 -0.00122 -0.00837 -0.01526 -0.02332 -2.08519 D21 0.04309 -0.00018 -0.00728 0.00598 -0.00151 0.04158 D22 2.14754 0.00051 -0.00685 0.01593 0.00890 2.15645 D23 -0.02691 0.00011 0.00133 0.00732 0.00878 -0.01813 D24 3.11646 0.00006 0.00101 0.00672 0.00777 3.12423 D25 3.12122 0.00022 0.00103 0.00226 0.00343 3.12465 D26 -0.01860 0.00017 0.00072 0.00166 0.00242 -0.01618 D27 -1.84835 0.00164 0.05930 0.01986 0.07939 -1.76895 D28 0.32395 0.00025 0.05673 -0.00042 0.05561 0.37955 D29 2.32679 0.00005 0.05140 0.00553 0.05635 2.38315 D30 1.28642 0.00152 0.05963 0.02514 0.08499 1.37141 D31 -2.82447 0.00014 0.05707 0.00486 0.06120 -2.76327 D32 -0.82163 -0.00006 0.05174 0.01081 0.06195 -0.75968 D33 -0.00143 0.00000 -0.00200 -0.00150 -0.00353 -0.00496 D34 3.14095 -0.00004 -0.00145 -0.00164 -0.00314 3.13782 D35 3.13838 0.00005 -0.00168 -0.00088 -0.00251 3.13587 D36 -0.00242 0.00001 -0.00113 -0.00103 -0.00212 -0.00454 D37 -0.44116 0.00076 -0.02620 0.01828 -0.00748 -0.44863 D38 1.62726 -0.00188 -0.03835 -0.01914 -0.05737 1.56990 D39 1.72924 0.00011 -0.03247 0.01277 -0.01968 1.70955 D40 -2.48553 -0.00253 -0.04462 -0.02466 -0.06957 -2.55510 D41 -2.57913 0.00088 -0.02362 0.01977 -0.00346 -2.58258 D42 -0.51071 -0.00176 -0.03577 -0.01766 -0.05335 -0.56405 D43 -0.88561 0.00057 -0.10309 0.02908 -0.07358 -0.95919 D44 1.30386 -0.00025 -0.10623 0.01941 -0.08700 1.21686 D45 -2.97892 0.00005 -0.10278 0.02123 -0.08137 -3.06029 D46 0.88745 0.00004 0.08393 -0.03188 0.05157 0.93902 D47 -1.06028 0.00061 0.09821 -0.02450 0.07331 -0.98697 Item Value Threshold Converged? Maximum Force 0.012331 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.150038 0.001800 NO RMS Displacement 0.032363 0.001200 NO Predicted change in Energy=-9.152903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.880520 -0.490986 1.183654 2 6 0 -3.505655 -0.522301 0.974428 3 6 0 -2.805354 0.638154 0.575357 4 6 0 -3.520677 1.824399 0.364977 5 6 0 -4.911319 1.849966 0.590182 6 6 0 -5.588527 0.705259 0.998872 7 1 0 -1.080965 -0.229736 -0.354726 8 1 0 -5.409299 -1.390364 1.493897 9 1 0 -2.957787 -1.451777 1.125924 10 6 0 -1.329332 0.513934 0.426088 11 6 0 -2.885066 3.105680 -0.095843 12 1 0 -5.462971 2.778447 0.441450 13 1 0 -6.661776 0.733422 1.174206 14 1 0 -2.733715 3.812760 0.745811 15 16 0 -0.427667 2.074138 -0.003898 16 8 0 -1.637351 2.908339 -0.758453 17 8 0 -0.083558 2.674798 1.290427 18 1 0 -3.492395 3.608310 -0.881841 19 1 0 -0.895051 0.133987 1.376512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391046 0.000000 3 C 2.439528 1.412917 0.000000 4 C 2.807207 2.424594 1.401115 0.000000 5 C 2.415205 2.784095 2.429773 1.408991 0.000000 6 C 1.402291 2.417820 2.816011 2.435221 1.391400 7 H 4.107491 2.780533 2.142849 3.269501 4.459778 8 H 1.088458 2.155747 3.426242 3.895646 3.400651 9 H 2.150198 1.089512 2.166604 3.410164 3.873605 10 C 3.767586 2.472011 1.488742 2.554026 3.826557 11 C 4.307546 3.833126 2.558426 1.502676 2.480554 12 H 3.402838 3.874285 3.414925 2.165308 1.090192 13 H 2.161512 3.402624 3.903804 3.422219 2.156816 14 H 4.829358 4.409184 3.179985 2.172077 2.935768 15 S 5.274281 4.143987 2.837425 3.124924 4.528390 16 O 5.083830 4.273491 2.880454 2.446208 3.695650 17 O 5.748428 4.693830 3.473818 3.659702 4.947521 18 H 4.795559 4.528560 3.378946 2.176624 2.696659 19 H 4.038780 2.721697 2.131969 3.282470 4.437714 6 7 8 9 10 6 C 0.000000 7 H 4.798391 0.000000 8 H 2.160742 4.847571 0.000000 9 H 3.404370 2.684804 2.479735 0.000000 10 C 4.301794 1.106527 4.627386 2.646820 0.000000 11 C 3.777449 3.800895 5.395687 4.718943 3.067551 12 H 2.150487 5.374480 4.299943 4.963793 4.713303 13 H 1.087841 5.866068 2.486235 4.300809 5.389138 14 H 4.227357 4.503836 5.898380 5.282996 3.599551 15 S 5.432665 2.420272 6.250026 4.484427 1.852600 16 O 4.853199 3.212488 6.146505 4.930014 2.689087 17 O 5.853953 3.483915 6.703019 5.031588 2.639767 18 H 4.044571 4.563271 5.857081 5.470046 3.995583 19 H 4.743172 1.778775 4.766116 2.613871 1.111874 11 12 13 14 15 11 C 0.000000 12 H 2.653556 0.000000 13 H 4.637259 2.481168 0.000000 14 H 1.109617 2.934497 5.009541 0.000000 15 S 2.666710 5.103790 6.484563 2.983744 0.000000 16 O 1.426460 4.011484 5.806055 2.069493 1.651841 17 O 3.155289 5.446979 6.859694 2.935114 1.467815 18 H 1.113229 2.514546 4.747345 1.807387 3.537940 19 H 3.867680 5.360355 5.801324 4.160750 2.426555 16 17 18 19 16 O 0.000000 17 O 2.582000 0.000000 18 H 1.986547 4.148537 0.000000 19 H 3.578563 2.668642 4.890529 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 -3.014563 -0.866054 0.057155 2 6 0 -1.764237 -1.450427 -0.116630 3 6 0 -0.591302 -0.662944 -0.137393 4 6 0 -0.704363 0.727469 -0.006661 5 6 0 -1.973666 1.309857 0.180285 6 6 0 -3.120814 0.523214 0.215475 7 1 0 0.733056 -1.938675 -1.237571 8 1 0 -3.911248 -1.482815 0.074516 9 1 0 -1.684908 -2.530891 -0.232136 10 6 0 0.701646 -1.387280 -0.278729 11 6 0 0.470545 1.663169 -0.052409 12 1 0 -2.057223 2.390444 0.298041 13 1 0 -4.097131 0.979539 0.363701 14 1 0 0.772541 1.990196 0.964007 15 16 0 2.226604 -0.337841 -0.205894 16 8 0 1.607065 1.107539 -0.711489 17 8 0 2.587497 -0.302643 1.216428 18 1 0 0.256839 2.564101 -0.670413 19 1 0 0.786428 -2.147631 0.528082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2544423 0.7064812 0.5864684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7141465676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007453 0.000466 0.001148 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.771362560175E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9978 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 -0.000218340 0.000558423 -0.000156670 2 6 0.000394964 0.000236755 -0.000069857 3 6 0.000591405 -0.000954268 0.000835547 4 6 -0.001726624 0.000541981 -0.000222851 5 6 0.000460945 0.000027166 -0.000444264 6 6 0.000306785 -0.000518499 0.000149444 7 1 0.000098816 0.000416486 0.000109368 8 1 0.000103965 -0.000288327 0.000085256 9 1 -0.000252879 0.000200999 0.000066027 10 6 0.003554803 0.006126463 -0.001446767 11 6 -0.001846901 0.000794186 0.000366085 12 1 0.000043634 -0.000205110 -0.000005501 13 1 -0.000186692 0.000211506 -0.000080297 14 1 0.000638435 -0.000356473 0.000644856 15 16 0.002842755 -0.011441159 0.008124749 16 8 -0.004658305 0.004780414 -0.004866538 17 8 -0.001140652 0.000022720 -0.002523199 18 1 0.000636974 -0.000233299 0.000270930 19 1 0.000356910 0.000080037 -0.000836318 ------------------------------------------------------------------- Cartesian Forces: Max 0.011441159 RMS 0.002466861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007794298 RMS 0.001196191 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.04D-03 DEPred=-9.15D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 3.1752D+00 8.5339D-01 Trust test= 1.13D+00 RLast= 2.84D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.01794 0.01825 0.01925 0.02015 Eigenvalues --- 0.02030 0.02123 0.02155 0.02207 0.02289 Eigenvalues --- 0.03571 0.05624 0.05975 0.06950 0.07888 Eigenvalues --- 0.08797 0.11991 0.12184 0.12765 0.13386 Eigenvalues --- 0.15842 0.16000 0.16002 0.16045 0.16962 Eigenvalues --- 0.20808 0.21723 0.21998 0.22659 0.24243 Eigenvalues --- 0.24746 0.32077 0.33652 0.33685 0.33769 Eigenvalues --- 0.33875 0.37118 0.37247 0.37539 0.38546 Eigenvalues --- 0.39811 0.40479 0.40949 0.42904 0.44234 Eigenvalues --- 0.46255 0.48448 0.51837 0.57435 0.63614 Eigenvalues --- 1.10781 RFO step: Lambda=-2.40818017D-04 EMin= 4.20566129D-03 Quartic linear search produced a step of 0.29240. Iteration 1 RMS(Cart)= 0.01439895 RMS(Int)= 0.00015940 Iteration 2 RMS(Cart)= 0.00014721 RMS(Int)= 0.00007745 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 0.00003 0.00272 0.00001 0.00275 2.63144 R2 2.64995 -0.00028 -0.00056 -0.00096 -0.00151 2.64844 R3 2.05689 0.00021 -0.00049 0.00069 0.00020 2.05709 R4 2.67003 -0.00042 -0.00050 -0.00114 -0.00165 2.66838 R5 2.05888 -0.00029 -0.00039 -0.00069 -0.00108 2.05780 R6 2.64772 0.00136 -0.00093 0.00258 0.00161 2.64934 R7 2.81331 0.00068 0.00144 0.00074 0.00222 2.81554 R8 2.66261 -0.00061 0.00020 -0.00166 -0.00148 2.66113 R9 2.83965 0.00022 -0.00147 0.00082 -0.00070 2.83894 R10 2.62936 0.00002 0.00245 0.00002 0.00247 2.63183 R11 2.06016 -0.00020 -0.00018 -0.00042 -0.00059 2.05957 R12 2.05572 0.00018 -0.00047 0.00058 0.00012 2.05584 R13 2.09103 -0.00033 0.00029 -0.00021 0.00008 2.09111 R14 3.50091 -0.00779 -0.00962 -0.01097 -0.02054 3.48037 R15 2.10114 -0.00060 0.00127 -0.00106 0.00021 2.10135 R16 2.09687 0.00035 -0.00084 0.00114 0.00031 2.09718 R17 2.69562 0.00098 0.00223 0.00200 0.00417 2.69979 R18 2.10370 -0.00064 -0.00220 -0.00193 -0.00413 2.09957 R19 3.12153 0.00764 -0.00588 0.00640 0.00054 3.12206 R20 2.77377 -0.00248 -0.00145 -0.00216 -0.00361 2.77016 A1 2.09255 0.00013 0.00051 0.00010 0.00062 2.09317 A2 2.09951 -0.00031 -0.00115 -0.00141 -0.00257 2.09694 A3 2.09111 0.00018 0.00065 0.00131 0.00196 2.09307 A4 2.11049 0.00019 -0.00189 0.00062 -0.00128 2.10921 A5 2.08897 -0.00024 -0.00145 -0.00098 -0.00243 2.08654 A6 2.08371 0.00005 0.00334 0.00037 0.00371 2.08742 A7 2.07685 -0.00045 0.00195 -0.00091 0.00102 2.07787 A8 2.03890 -0.00027 -0.00113 0.00077 -0.00030 2.03860 A9 2.16731 0.00072 -0.00066 0.00020 -0.00061 2.16670 A10 2.08892 0.00010 0.00020 0.00000 0.00025 2.08917 A11 2.15556 -0.00046 -0.00111 -0.00096 -0.00228 2.15328 A12 2.03871 0.00037 0.00092 0.00096 0.00203 2.04073 A13 2.10876 0.00004 -0.00103 0.00043 -0.00064 2.10812 A14 2.08641 0.00004 0.00220 -0.00004 0.00218 2.08859 A15 2.08801 -0.00008 -0.00117 -0.00039 -0.00154 2.08647 A16 2.08839 0.00000 0.00032 -0.00013 0.00018 2.08856 A17 2.09320 0.00023 0.00065 0.00143 0.00208 2.09528 A18 2.10160 -0.00023 -0.00096 -0.00130 -0.00226 2.09934 A19 1.92769 0.00009 -0.00881 0.00069 -0.00816 1.91953 A20 2.02144 0.00087 0.00032 0.00074 0.00104 2.02248 A21 1.90716 0.00006 -0.00359 0.00343 -0.00018 1.90697 A22 1.86814 -0.00049 0.00985 -0.00251 0.00733 1.87547 A23 1.86069 -0.00005 -0.00145 -0.00180 -0.00348 1.85721 A24 1.87139 -0.00057 0.00426 -0.00090 0.00337 1.87476 A25 1.94811 -0.00031 0.00286 -0.00257 0.00022 1.94834 A26 1.97629 -0.00073 -0.00805 0.00131 -0.00703 1.96926 A27 1.95061 0.00072 0.00421 0.00307 0.00733 1.95793 A28 1.89778 0.00054 -0.00228 -0.00219 -0.00448 1.89330 A29 1.89890 0.00032 0.00142 0.00503 0.00635 1.90525 A30 1.78410 -0.00050 0.00198 -0.00461 -0.00243 1.78167 A31 1.74661 0.00057 -0.00283 0.00601 0.00302 1.74963 A32 1.82768 0.00087 -0.00045 0.00530 0.00473 1.83241 A33 1.94747 -0.00107 -0.01225 -0.00799 -0.02027 1.92720 A34 2.09236 -0.00129 -0.00254 -0.00464 -0.00756 2.08480 D1 -0.00071 -0.00003 0.00162 -0.00010 0.00153 0.00082 D2 3.13392 -0.00010 0.00130 0.00017 0.00150 3.13542 D3 -3.13837 0.00002 0.00108 -0.00026 0.00081 -3.13756 D4 -0.00374 -0.00005 0.00076 0.00001 0.00078 -0.00296 D5 0.01433 0.00002 -0.00106 -0.00190 -0.00297 0.01136 D6 -3.12843 0.00000 -0.00117 -0.00189 -0.00307 -3.13151 D7 -3.13117 -0.00003 -0.00052 -0.00174 -0.00226 -3.13344 D8 0.00925 -0.00005 -0.00064 -0.00173 -0.00237 0.00688 D9 -0.02219 0.00000 -0.00011 0.00312 0.00301 -0.01917 D10 3.10344 -0.00014 0.00641 0.00629 0.01276 3.11620 D11 3.12635 0.00006 0.00022 0.00286 0.00307 3.12942 D12 -0.03121 -0.00007 0.00674 0.00603 0.01281 -0.01839 D13 0.03127 0.00007 -0.00193 -0.00410 -0.00606 0.02522 D14 -3.11159 -0.00003 -0.00025 -0.00828 -0.00856 -3.12015 D15 -3.09310 0.00023 -0.00897 -0.00753 -0.01657 -3.10967 D16 0.04723 0.00012 -0.00729 -0.01171 -0.01908 0.02815 D17 1.07328 0.00012 -0.01378 0.00186 -0.01186 1.06143 D18 -3.08313 0.00018 -0.00740 -0.00039 -0.00785 -3.09099 D19 -0.96827 0.00009 -0.00436 0.00160 -0.00283 -0.97110 D20 -2.08519 -0.00003 -0.00682 0.00520 -0.00155 -2.08673 D21 0.04158 0.00003 -0.00044 0.00295 0.00246 0.04404 D22 2.15645 -0.00006 0.00260 0.00495 0.00748 2.16393 D23 -0.01813 -0.00009 0.00257 0.00214 0.00472 -0.01340 D24 3.12423 -0.00002 0.00227 0.00192 0.00419 3.12843 D25 3.12465 0.00000 0.00100 0.00605 0.00707 3.13172 D26 -0.01618 0.00008 0.00071 0.00583 0.00654 -0.00964 D27 -1.76895 0.00093 0.02321 0.01658 0.03983 -1.72912 D28 0.37955 0.00085 0.01626 0.01269 0.02886 0.40841 D29 2.38315 0.00022 0.01648 0.00972 0.02608 2.40923 D30 1.37141 0.00083 0.02485 0.01251 0.03739 1.40880 D31 -2.76327 0.00075 0.01789 0.00861 0.02642 -2.73686 D32 -0.75968 0.00012 0.01811 0.00565 0.02364 -0.73604 D33 -0.00496 0.00005 -0.00103 0.00090 -0.00014 -0.00510 D34 3.13782 0.00006 -0.00092 0.00088 -0.00004 3.13777 D35 3.13587 -0.00003 -0.00073 0.00112 0.00039 3.13626 D36 -0.00454 -0.00001 -0.00062 0.00111 0.00049 -0.00405 D37 -0.44863 -0.00002 -0.00219 0.00346 0.00132 -0.44732 D38 1.56990 -0.00068 -0.01677 -0.00122 -0.01798 1.55191 D39 1.70955 0.00031 -0.00576 0.00290 -0.00288 1.70667 D40 -2.55510 -0.00035 -0.02034 -0.00178 -0.02218 -2.57728 D41 -2.58258 -0.00025 -0.00101 -0.00080 -0.00175 -2.58433 D42 -0.56405 -0.00091 -0.01560 -0.00548 -0.02104 -0.58510 D43 -0.95919 0.00051 -0.02151 0.00098 -0.02053 -0.97972 D44 1.21686 -0.00001 -0.02544 -0.00308 -0.02851 1.18835 D45 -3.06029 0.00033 -0.02379 -0.00047 -0.02427 -3.08456 D46 0.93902 0.00015 0.01508 -0.00677 0.00833 0.94735 D47 -0.98697 -0.00075 0.02144 -0.01298 0.00835 -0.97862 Item Value Threshold Converged? Maximum Force 0.007794 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.057678 0.001800 NO RMS Displacement 0.014423 0.001200 NO Predicted change in Energy=-1.823254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.879801 -0.490721 1.184587 2 6 0 -3.502335 -0.519785 0.982605 3 6 0 -2.804499 0.640874 0.582890 4 6 0 -3.521623 1.826138 0.367484 5 6 0 -4.913303 1.848304 0.581460 6 6 0 -5.590094 0.701639 0.989803 7 1 0 -1.092982 -0.235845 -0.351552 8 1 0 -5.405737 -1.391368 1.496352 9 1 0 -2.955738 -1.448135 1.141331 10 6 0 -1.328190 0.516320 0.425249 11 6 0 -2.882314 3.108327 -0.084395 12 1 0 -5.468373 2.773226 0.425740 13 1 0 -6.664860 0.728910 1.156135 14 1 0 -2.703193 3.798155 0.766289 15 16 0 -0.433389 2.064464 -0.015833 16 8 0 -1.644605 2.900144 -0.766907 17 8 0 -0.100872 2.689083 1.267975 18 1 0 -3.488308 3.630120 -0.855706 19 1 0 -0.888768 0.136577 1.373519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392499 0.000000 3 C 2.439144 1.412046 0.000000 4 C 2.807159 2.425304 1.401969 0.000000 5 C 2.415765 2.785604 2.430009 1.408208 0.000000 6 C 1.401492 2.418815 2.815814 2.435232 1.392706 7 H 4.094470 2.768678 2.138015 3.266050 4.450735 8 H 1.088564 2.155582 3.425034 3.895712 3.402204 9 H 2.149542 1.088943 2.167646 3.411734 3.874535 10 C 3.768908 2.472056 1.489917 2.555408 3.827743 11 C 4.307368 3.832246 2.557274 1.502305 2.481116 12 H 3.402296 3.875477 3.415823 2.165688 1.089877 13 H 2.162116 3.404544 3.903684 3.421377 2.156675 14 H 4.827738 4.396592 3.164226 2.172032 2.953078 15 S 5.266930 4.134446 2.829707 3.121044 4.524722 16 O 5.076690 4.267067 2.876040 2.442033 3.689017 17 O 5.740755 4.684892 3.460361 3.641029 4.933326 18 H 4.804204 4.538864 3.387144 2.179829 2.696466 19 H 4.044446 2.722931 2.132941 3.286129 4.444575 6 7 8 9 10 6 C 0.000000 7 H 4.785617 0.000000 8 H 2.161309 4.832167 0.000000 9 H 3.403574 2.677351 2.476238 0.000000 10 C 4.303126 1.106569 4.627410 2.649673 0.000000 11 C 3.778641 3.802180 5.395710 4.719020 3.064889 12 H 2.150455 5.366818 4.300462 4.964403 4.715373 13 H 1.087903 5.852324 2.489321 4.300852 5.390681 14 H 4.239407 4.485031 5.896430 5.265738 3.574547 15 S 5.427725 2.416442 6.241292 4.476564 1.841731 16 O 4.846271 3.211110 6.138854 4.926253 2.684021 17 O 5.844559 3.487456 6.696553 5.028207 2.633893 18 H 4.049619 4.575744 5.867201 5.482742 4.000338 19 H 4.750684 1.776590 4.769980 2.614878 1.111985 11 12 13 14 15 11 C 0.000000 12 H 2.657109 0.000000 13 H 4.637693 2.478767 0.000000 14 H 1.109779 2.968614 5.026634 0.000000 15 S 2.663003 5.103762 6.479849 2.961319 0.000000 16 O 1.428666 4.007458 5.797871 2.068266 1.652125 17 O 3.121072 5.433830 6.851330 2.872944 1.465906 18 H 1.111043 2.509388 4.749212 1.809837 3.534005 19 H 3.864070 5.368704 5.810452 4.131346 2.419590 16 17 18 19 16 O 0.000000 17 O 2.562890 0.000000 18 H 1.984941 4.107346 0.000000 19 H 3.576312 2.673425 4.892023 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 -3.013234 -0.863235 0.057572 2 6 0 -1.761279 -1.450895 -0.104661 3 6 0 -0.589143 -0.663782 -0.125257 4 6 0 -0.701631 0.728298 -0.002883 5 6 0 -1.971056 1.313347 0.168374 6 6 0 -3.119848 0.526720 0.201928 7 1 0 0.721082 -1.944611 -1.227027 8 1 0 -3.909102 -1.481352 0.075521 9 1 0 -1.685122 -2.532005 -0.210482 10 6 0 0.704430 -1.388666 -0.270396 11 6 0 0.477075 1.659024 -0.039238 12 1 0 -2.056697 2.394529 0.275818 13 1 0 -4.096120 0.986995 0.338208 14 1 0 0.793647 1.958316 0.981456 15 16 0 2.221344 -0.345878 -0.210928 16 8 0 1.603752 1.100419 -0.717210 17 8 0 2.580570 -0.279775 1.208743 18 1 0 0.272954 2.571130 -0.639916 19 1 0 0.791388 -2.148983 0.536368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616453 0.7087322 0.5879371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9719373397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002128 0.000022 0.000314 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.773985039769E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9977 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 0.000446806 0.000421812 -0.000188783 2 6 -0.000807960 0.000616614 0.000124417 3 6 0.000614190 -0.001074169 0.000447263 4 6 -0.002082470 0.000447003 -0.000097130 5 6 0.000251973 -0.000733578 -0.000027404 6 6 0.000564635 0.000025859 -0.000047776 7 1 0.000603441 0.000299088 -0.000290127 8 1 -0.000010181 -0.000154331 0.000056949 9 1 0.000039256 0.000134903 0.000009090 10 6 0.001384642 0.003609028 -0.000414119 11 6 0.000303245 0.000252823 0.000272377 12 1 0.000116679 -0.000037649 -0.000046297 13 1 -0.000134327 0.000054820 -0.000042390 14 1 0.000073503 -0.000144540 0.000627768 15 16 0.004131897 -0.009306151 0.005732588 16 8 -0.005902053 0.004919874 -0.005683944 17 8 0.000178574 0.000592790 0.000048438 18 1 -0.000116152 0.000062682 0.000085559 19 1 0.000344302 0.000013120 -0.000566480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009306151 RMS 0.002110077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008706933 RMS 0.001047412 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.62D-04 DEPred=-1.82D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.1752D+00 3.2725D-01 Trust test= 1.44D+00 RLast= 1.09D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.01674 0.01838 0.01854 0.02017 Eigenvalues --- 0.02026 0.02122 0.02154 0.02203 0.02290 Eigenvalues --- 0.03442 0.05440 0.06683 0.06922 0.07878 Eigenvalues --- 0.08876 0.12046 0.12152 0.12725 0.13342 Eigenvalues --- 0.15660 0.16000 0.16002 0.16042 0.16497 Eigenvalues --- 0.20841 0.21821 0.22000 0.22857 0.24248 Eigenvalues --- 0.24745 0.32080 0.33653 0.33685 0.33753 Eigenvalues --- 0.33919 0.36797 0.37241 0.37594 0.38428 Eigenvalues --- 0.39755 0.40250 0.40921 0.42825 0.44465 Eigenvalues --- 0.45100 0.48455 0.51944 0.56060 0.63613 Eigenvalues --- 0.98045 RFO step: Lambda=-1.75820553D-04 EMin= 3.72246299D-03 Quartic linear search produced a step of 0.84769. Iteration 1 RMS(Cart)= 0.01900653 RMS(Int)= 0.00028010 Iteration 2 RMS(Cart)= 0.00029881 RMS(Int)= 0.00007386 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63144 -0.00063 0.00233 -0.00018 0.00217 2.63361 R2 2.64844 -0.00043 -0.00128 -0.00071 -0.00196 2.64648 R3 2.05709 0.00015 0.00017 0.00037 0.00054 2.05763 R4 2.66838 -0.00043 -0.00140 -0.00080 -0.00221 2.66617 R5 2.05780 -0.00009 -0.00091 0.00022 -0.00070 2.05711 R6 2.64934 0.00113 0.00137 0.00107 0.00238 2.65172 R7 2.81554 0.00067 0.00188 -0.00016 0.00178 2.81732 R8 2.66113 -0.00064 -0.00125 -0.00103 -0.00231 2.65882 R9 2.83894 0.00056 -0.00060 0.00085 0.00017 2.83911 R10 2.63183 -0.00055 0.00209 0.00007 0.00217 2.63400 R11 2.05957 -0.00008 -0.00050 0.00017 -0.00033 2.05924 R12 2.05584 0.00013 0.00010 0.00033 0.00043 2.05627 R13 2.09111 0.00013 0.00007 0.00061 0.00068 2.09179 R14 3.48037 -0.00450 -0.01741 -0.00176 -0.01908 3.46128 R15 2.10135 -0.00035 0.00018 -0.00096 -0.00079 2.10056 R16 2.09718 0.00040 0.00026 0.00088 0.00114 2.09832 R17 2.69979 0.00068 0.00353 0.00154 0.00501 2.70480 R18 2.09957 0.00003 -0.00350 0.00020 -0.00330 2.09627 R19 3.12206 0.00871 0.00045 0.01019 0.01065 3.13272 R20 2.77016 0.00034 -0.00306 0.00079 -0.00227 2.76789 A1 2.09317 0.00007 0.00052 -0.00018 0.00035 2.09352 A2 2.09694 -0.00011 -0.00218 -0.00007 -0.00226 2.09469 A3 2.09307 0.00003 0.00166 0.00025 0.00191 2.09497 A4 2.10921 0.00037 -0.00109 0.00106 -0.00006 2.10915 A5 2.08654 -0.00009 -0.00206 0.00025 -0.00180 2.08474 A6 2.08742 -0.00028 0.00315 -0.00131 0.00186 2.08928 A7 2.07787 -0.00059 0.00086 -0.00118 -0.00033 2.07753 A8 2.03860 -0.00007 -0.00026 0.00134 0.00120 2.03979 A9 2.16670 0.00066 -0.00052 -0.00016 -0.00085 2.16586 A10 2.08917 -0.00003 0.00021 0.00033 0.00060 2.08977 A11 2.15328 -0.00026 -0.00193 -0.00253 -0.00475 2.14853 A12 2.04073 0.00029 0.00172 0.00219 0.00412 2.04485 A13 2.10812 0.00016 -0.00054 0.00035 -0.00025 2.10788 A14 2.08859 -0.00018 0.00185 -0.00074 0.00114 2.08973 A15 2.08647 0.00001 -0.00131 0.00038 -0.00089 2.08558 A16 2.08856 0.00001 0.00015 -0.00031 -0.00016 2.08840 A17 2.09528 0.00006 0.00176 0.00031 0.00208 2.09736 A18 2.09934 -0.00007 -0.00191 0.00000 -0.00191 2.09742 A19 1.91953 0.00034 -0.00692 0.00231 -0.00459 1.91495 A20 2.02248 0.00084 0.00088 0.00114 0.00196 2.02444 A21 1.90697 0.00008 -0.00016 0.00303 0.00286 1.90983 A22 1.87547 -0.00072 0.00621 -0.00613 0.00009 1.87556 A23 1.85721 -0.00003 -0.00295 -0.00061 -0.00359 1.85363 A24 1.87476 -0.00060 0.00286 -0.00002 0.00285 1.87761 A25 1.94834 -0.00047 0.00019 -0.00340 -0.00323 1.94511 A26 1.96926 -0.00023 -0.00596 -0.00154 -0.00791 1.96135 A27 1.95793 0.00017 0.00621 0.00004 0.00635 1.96429 A28 1.89330 0.00070 -0.00380 0.00291 -0.00083 1.89247 A29 1.90525 0.00017 0.00538 0.00139 0.00672 1.91198 A30 1.78167 -0.00028 -0.00206 0.00120 -0.00070 1.78097 A31 1.74963 -0.00007 0.00256 -0.00171 0.00075 1.75038 A32 1.83241 0.00073 0.00401 0.00341 0.00739 1.83980 A33 1.92720 -0.00021 -0.01718 -0.00079 -0.01791 1.90929 A34 2.08480 -0.00145 -0.00641 -0.01015 -0.01684 2.06796 D1 0.00082 -0.00003 0.00130 0.00007 0.00137 0.00219 D2 3.13542 -0.00013 0.00127 0.00038 0.00166 3.13708 D3 -3.13756 0.00003 0.00069 -0.00043 0.00026 -3.13730 D4 -0.00296 -0.00007 0.00066 -0.00012 0.00055 -0.00241 D5 0.01136 0.00005 -0.00252 -0.00185 -0.00437 0.00699 D6 -3.13151 0.00001 -0.00261 -0.00165 -0.00426 -3.13577 D7 -3.13344 -0.00001 -0.00192 -0.00135 -0.00327 -3.13670 D8 0.00688 -0.00005 -0.00201 -0.00115 -0.00315 0.00373 D9 -0.01917 -0.00005 0.00255 0.00264 0.00520 -0.01397 D10 3.11620 -0.00025 0.01081 0.00293 0.01376 3.12996 D11 3.12942 0.00004 0.00260 0.00233 0.00493 3.13435 D12 -0.01839 -0.00015 0.01086 0.00261 0.01349 -0.00491 D13 0.02522 0.00013 -0.00513 -0.00355 -0.00870 0.01652 D14 -3.12015 0.00010 -0.00726 -0.00778 -0.01504 -3.13519 D15 -3.10967 0.00034 -0.01405 -0.00387 -0.01793 -3.12760 D16 0.02815 0.00031 -0.01617 -0.00810 -0.02427 0.00388 D17 1.06143 0.00041 -0.01005 0.00552 -0.00453 1.05690 D18 -3.09099 0.00033 -0.00666 0.00004 -0.00664 -3.09763 D19 -0.97110 0.00021 -0.00240 0.00318 0.00077 -0.97033 D20 -2.08673 0.00020 -0.00131 0.00581 0.00451 -2.08223 D21 0.04404 0.00013 0.00208 0.00033 0.00239 0.04643 D22 2.16393 0.00000 0.00634 0.00348 0.00980 2.17373 D23 -0.01340 -0.00013 0.00400 0.00181 0.00581 -0.00759 D24 3.12843 -0.00003 0.00355 0.00176 0.00531 3.13374 D25 3.13172 -0.00010 0.00600 0.00578 0.01180 -3.13966 D26 -0.00964 0.00000 0.00555 0.00573 0.01130 0.00166 D27 -1.72912 0.00042 0.03377 0.01963 0.05344 -1.67568 D28 0.40841 0.00081 0.02446 0.01975 0.04420 0.45261 D29 2.40923 0.00042 0.02211 0.02030 0.04234 2.45157 D30 1.40880 0.00039 0.03170 0.01550 0.04725 1.45604 D31 -2.73686 0.00077 0.02239 0.01563 0.03801 -2.69885 D32 -0.73604 0.00038 0.02004 0.01617 0.03614 -0.69989 D33 -0.00510 0.00004 -0.00012 0.00091 0.00079 -0.00430 D34 3.13777 0.00008 -0.00004 0.00071 0.00068 3.13845 D35 3.13626 -0.00006 0.00033 0.00096 0.00130 3.13756 D36 -0.00405 -0.00003 0.00042 0.00076 0.00118 -0.00287 D37 -0.44732 -0.00018 0.00112 -0.00240 -0.00128 -0.44860 D38 1.55191 -0.00020 -0.01524 -0.00280 -0.01806 1.53385 D39 1.70667 0.00028 -0.00244 -0.00342 -0.00587 1.70081 D40 -2.57728 0.00026 -0.01880 -0.00382 -0.02264 -2.59993 D41 -2.58433 -0.00040 -0.00148 -0.00711 -0.00858 -2.59291 D42 -0.58510 -0.00042 -0.01784 -0.00751 -0.02536 -0.61046 D43 -0.97972 0.00025 -0.01740 -0.01884 -0.03615 -1.01587 D44 1.18835 0.00000 -0.02417 -0.02213 -0.04628 1.14207 D45 -3.08456 0.00033 -0.02057 -0.01885 -0.03937 -3.12393 D46 0.94735 0.00013 0.00706 0.00966 0.01665 0.96400 D47 -0.97862 -0.00059 0.00708 0.00691 0.01395 -0.96466 Item Value Threshold Converged? Maximum Force 0.008707 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.075668 0.001800 NO RMS Displacement 0.019067 0.001200 NO Predicted change in Energy=-1.635166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.880367 -0.489908 1.187022 2 6 0 -3.500420 -0.516124 0.993866 3 6 0 -2.804274 0.642913 0.590638 4 6 0 -3.523975 1.826813 0.368237 5 6 0 -4.916474 1.845112 0.568794 6 6 0 -5.593199 0.697276 0.977874 7 1 0 -1.101215 -0.237804 -0.350360 8 1 0 -5.403483 -1.391354 1.502206 9 1 0 -2.953881 -1.442258 1.162874 10 6 0 -1.327831 0.518832 0.425165 11 6 0 -2.877285 3.110074 -0.070193 12 1 0 -5.474287 2.766451 0.403173 13 1 0 -6.669919 0.723177 1.132876 14 1 0 -2.663151 3.772918 0.794527 15 16 0 -0.439134 2.054655 -0.029084 16 8 0 -1.656561 2.888950 -0.784065 17 8 0 -0.116881 2.708237 1.241486 18 1 0 -3.485989 3.659536 -0.817260 19 1 0 -0.880659 0.138932 1.369251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393647 0.000000 3 C 2.439081 1.410878 0.000000 4 C 2.806671 2.425143 1.403229 0.000000 5 C 2.415746 2.785917 2.430463 1.406987 0.000000 6 C 1.400456 2.419157 2.816204 2.434994 1.393854 7 H 4.087675 2.764161 2.135778 3.263248 4.442926 8 H 1.088851 2.155478 3.424191 3.895515 3.403403 9 H 2.149163 1.088574 2.167435 3.412225 3.874469 10 C 3.770741 2.472791 1.490859 2.556776 3.828578 11 C 4.307296 3.830121 2.555174 1.502394 2.483289 12 H 3.401622 3.875612 3.416654 2.165146 1.089702 13 H 2.162638 3.406012 3.904315 3.420476 2.156733 14 H 4.820973 4.374544 3.139812 2.170268 2.974030 15 S 5.261013 4.126354 2.823288 3.118656 4.521940 16 O 5.069003 4.260913 2.872584 2.437862 3.680606 17 O 5.737760 4.680401 3.451268 3.625984 4.922763 18 H 4.814490 4.551540 3.398077 2.183053 2.694358 19 H 4.052939 2.726382 2.135540 3.292126 4.454166 6 7 8 9 10 6 C 0.000000 7 H 4.776661 0.000000 8 H 2.161780 4.824125 0.000000 9 H 3.402621 2.678238 2.473516 0.000000 10 C 4.304729 1.106929 4.628149 2.652193 0.000000 11 C 3.781035 3.800159 5.396014 4.716996 3.059530 12 H 2.150792 5.358836 4.301190 4.964154 4.716500 13 H 1.088129 5.842426 2.492290 4.301040 5.392635 14 H 4.251866 4.453796 5.888967 5.236245 3.536748 15 S 5.424096 2.407683 6.234146 4.469129 1.831632 16 O 4.837869 3.205168 6.130862 4.922700 2.681000 17 O 5.839821 3.490279 6.694982 5.028058 2.631782 18 H 4.054358 4.592864 5.879473 5.498397 4.008153 19 H 4.761613 1.774158 4.776546 2.615532 1.111569 11 12 13 14 15 11 C 0.000000 12 H 2.662061 0.000000 13 H 4.639906 2.477292 0.000000 14 H 1.110385 3.011414 5.046741 0.000000 15 S 2.657100 5.103554 6.476547 2.928654 0.000000 16 O 1.431320 3.999946 5.787832 2.070405 1.657762 17 O 3.082499 5.422910 6.847961 2.795855 1.464706 18 H 1.109296 2.498077 4.750016 1.813222 3.532731 19 H 3.858264 5.379459 5.823465 4.088207 2.412525 16 17 18 19 16 O 0.000000 17 O 2.550711 0.000000 18 H 1.985374 4.061316 0.000000 19 H 3.577904 2.683470 4.895225 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 -3.012809 -0.860029 0.058906 2 6 0 -1.759415 -1.450698 -0.090640 3 6 0 -0.587599 -0.665250 -0.112960 4 6 0 -0.699894 0.728830 0.000981 5 6 0 -1.968998 1.316454 0.154877 6 6 0 -3.119681 0.530485 0.186685 7 1 0 0.714916 -1.947006 -1.218449 8 1 0 -3.908067 -1.479491 0.078333 9 1 0 -1.685506 -2.532650 -0.185030 10 6 0 0.706692 -1.390018 -0.261899 11 6 0 0.485317 1.651883 -0.019911 12 1 0 -2.055533 2.398476 0.250742 13 1 0 -4.096054 0.994965 0.309072 14 1 0 0.817775 1.909073 1.007844 15 16 0 2.216607 -0.354194 -0.216046 16 8 0 1.597016 1.095293 -0.729142 17 8 0 2.577685 -0.254861 1.199977 18 1 0 0.289404 2.582787 -0.590501 19 1 0 0.798069 -2.152438 0.541813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2690472 0.7103882 0.5891482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1801722810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001996 -0.000127 0.000268 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.776244787361E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9977 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 0.000805881 0.000109587 -0.000158751 2 6 -0.001319799 0.000558392 0.000214956 3 6 0.000403072 -0.000921663 0.000128686 4 6 -0.001698125 0.000285455 0.000079473 5 6 -0.000013538 -0.001045767 0.000232368 6 6 0.000543710 0.000504262 -0.000189310 7 1 0.000641261 -0.000052613 -0.000520005 8 1 -0.000061247 0.000033888 0.000014215 9 1 0.000202800 0.000023765 -0.000027175 10 6 -0.000235468 0.001493327 0.000255901 11 6 0.002004714 -0.000427606 -0.000200307 12 1 0.000123970 0.000060131 -0.000053682 13 1 -0.000005330 -0.000072363 -0.000006392 14 1 -0.000304618 0.000139584 0.000286243 15 16 0.004662319 -0.006175103 0.002855390 16 8 -0.006331297 0.004353372 -0.004726449 17 8 0.000934090 0.000948544 0.001842283 18 1 -0.000533326 0.000321877 0.000052031 19 1 0.000180930 -0.000137067 -0.000079476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006331297 RMS 0.001732455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008028149 RMS 0.000899495 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.26D-04 DEPred=-1.64D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 3.1752D+00 4.4861D-01 Trust test= 1.38D+00 RLast= 1.50D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.01536 0.01829 0.01856 0.02017 Eigenvalues --- 0.02025 0.02122 0.02153 0.02201 0.02289 Eigenvalues --- 0.03369 0.05356 0.06897 0.06950 0.08102 Eigenvalues --- 0.08990 0.11943 0.12155 0.12464 0.13243 Eigenvalues --- 0.15069 0.16000 0.16002 0.16019 0.16098 Eigenvalues --- 0.20485 0.21936 0.22004 0.22783 0.24220 Eigenvalues --- 0.24730 0.32323 0.33655 0.33684 0.33734 Eigenvalues --- 0.33965 0.36388 0.37247 0.37643 0.38604 Eigenvalues --- 0.39482 0.40019 0.40927 0.42659 0.44124 Eigenvalues --- 0.45047 0.48459 0.50677 0.55010 0.63553 Eigenvalues --- 0.83779 RFO step: Lambda=-1.28948671D-04 EMin= 3.65564669D-03 Quartic linear search produced a step of 0.67350. Iteration 1 RMS(Cart)= 0.01429573 RMS(Int)= 0.00015866 Iteration 2 RMS(Cart)= 0.00016720 RMS(Int)= 0.00006775 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00093 0.00146 -0.00098 0.00050 2.63411 R2 2.64648 -0.00032 -0.00132 -0.00018 -0.00147 2.64501 R3 2.05763 0.00001 0.00037 0.00006 0.00042 2.05805 R4 2.66617 -0.00026 -0.00149 -0.00021 -0.00171 2.66447 R5 2.05711 0.00008 -0.00047 0.00040 -0.00007 2.05703 R6 2.65172 0.00075 0.00160 0.00078 0.00233 2.65405 R7 2.81732 0.00044 0.00120 -0.00087 0.00039 2.81770 R8 2.65882 -0.00048 -0.00155 -0.00064 -0.00221 2.65661 R9 2.83911 0.00071 0.00011 0.00123 0.00126 2.84037 R10 2.63400 -0.00082 0.00146 -0.00075 0.00072 2.63472 R11 2.05924 0.00000 -0.00022 0.00014 -0.00008 2.05916 R12 2.05627 0.00000 0.00029 0.00004 0.00033 2.05660 R13 2.09179 0.00053 0.00046 0.00110 0.00156 2.09335 R14 3.46128 -0.00123 -0.01285 0.00127 -0.01150 3.44978 R15 2.10056 0.00005 -0.00053 -0.00023 -0.00076 2.09980 R16 2.09832 0.00025 0.00077 0.00059 0.00136 2.09969 R17 2.70480 -0.00023 0.00338 -0.00104 0.00229 2.70709 R18 2.09627 0.00042 -0.00222 0.00086 -0.00136 2.09491 R19 3.13272 0.00803 0.00717 0.01128 0.01845 3.15117 R20 2.76789 0.00223 -0.00153 0.00133 -0.00020 2.76769 A1 2.09352 0.00003 0.00024 -0.00023 0.00001 2.09354 A2 2.09469 0.00005 -0.00152 0.00041 -0.00111 2.09358 A3 2.09497 -0.00009 0.00128 -0.00018 0.00110 2.09607 A4 2.10915 0.00030 -0.00004 0.00070 0.00062 2.10977 A5 2.08474 0.00004 -0.00121 0.00061 -0.00058 2.08416 A6 2.08928 -0.00035 0.00125 -0.00130 -0.00004 2.08924 A7 2.07753 -0.00043 -0.00022 -0.00065 -0.00089 2.07665 A8 2.03979 -0.00001 0.00081 0.00087 0.00179 2.04158 A9 2.16586 0.00045 -0.00057 -0.00021 -0.00092 2.16494 A10 2.08977 -0.00015 0.00040 -0.00019 0.00027 2.09004 A11 2.14853 -0.00001 -0.00320 -0.00087 -0.00433 2.14419 A12 2.04485 0.00016 0.00277 0.00104 0.00400 2.04885 A13 2.10788 0.00018 -0.00017 0.00041 0.00019 2.10807 A14 2.08973 -0.00024 0.00077 -0.00087 -0.00008 2.08966 A15 2.08558 0.00006 -0.00060 0.00046 -0.00012 2.08546 A16 2.08840 0.00006 -0.00011 -0.00001 -0.00013 2.08827 A17 2.09736 -0.00010 0.00140 -0.00027 0.00113 2.09849 A18 2.09742 0.00004 -0.00129 0.00029 -0.00100 2.09642 A19 1.91495 0.00023 -0.00309 0.00234 -0.00072 1.91423 A20 2.02444 0.00069 0.00132 0.00213 0.00339 2.02782 A21 1.90983 -0.00004 0.00192 0.00126 0.00317 1.91300 A22 1.87556 -0.00054 0.00006 -0.00548 -0.00540 1.87017 A23 1.85363 -0.00001 -0.00242 -0.00063 -0.00305 1.85057 A24 1.87761 -0.00041 0.00192 0.00003 0.00193 1.87954 A25 1.94511 -0.00031 -0.00217 -0.00181 -0.00396 1.94115 A26 1.96135 0.00014 -0.00533 0.00296 -0.00275 1.95859 A27 1.96429 -0.00016 0.00428 -0.00187 0.00252 1.96680 A28 1.89247 0.00056 -0.00056 0.00163 0.00116 1.89363 A29 1.91198 -0.00009 0.00453 -0.00162 0.00289 1.91486 A30 1.78097 -0.00008 -0.00047 0.00101 0.00066 1.78163 A31 1.75038 -0.00063 0.00051 -0.00022 0.00019 1.75057 A32 1.83980 0.00042 0.00498 0.00189 0.00684 1.84665 A33 1.90929 0.00037 -0.01207 0.00247 -0.00955 1.89974 A34 2.06796 -0.00111 -0.01134 -0.00361 -0.01516 2.05280 D1 0.00219 -0.00002 0.00092 -0.00033 0.00059 0.00279 D2 3.13708 -0.00012 0.00112 0.00022 0.00134 3.13842 D3 -3.13730 0.00004 0.00018 -0.00027 -0.00009 -3.13739 D4 -0.00241 -0.00006 0.00037 0.00028 0.00065 -0.00176 D5 0.00699 0.00006 -0.00294 -0.00081 -0.00376 0.00323 D6 -3.13577 0.00002 -0.00287 -0.00080 -0.00366 -3.13943 D7 -3.13670 0.00000 -0.00220 -0.00087 -0.00308 -3.13978 D8 0.00373 -0.00004 -0.00212 -0.00086 -0.00298 0.00075 D9 -0.01397 -0.00009 0.00350 0.00179 0.00530 -0.00867 D10 3.12996 -0.00026 0.00927 0.00070 0.00997 3.13994 D11 3.13435 0.00000 0.00332 0.00123 0.00455 3.13890 D12 -0.00491 -0.00016 0.00908 0.00014 0.00923 0.00432 D13 0.01652 0.00016 -0.00586 -0.00211 -0.00796 0.00855 D14 -3.13519 0.00021 -0.01013 -0.00370 -0.01380 3.13420 D15 -3.12760 0.00034 -0.01207 -0.00093 -0.01299 -3.14059 D16 0.00388 0.00039 -0.01634 -0.00252 -0.01882 -0.01494 D17 1.05690 0.00041 -0.00305 0.00562 0.00258 1.05948 D18 -3.09763 0.00039 -0.00447 0.00176 -0.00271 -3.10034 D19 -0.97033 0.00031 0.00052 0.00433 0.00485 -0.96548 D20 -2.08223 0.00023 0.00304 0.00448 0.00752 -2.07471 D21 0.04643 0.00021 0.00161 0.00061 0.00223 0.04866 D22 2.17373 0.00013 0.00660 0.00318 0.00979 2.18352 D23 -0.00759 -0.00013 0.00392 0.00099 0.00490 -0.00269 D24 3.13374 -0.00003 0.00358 0.00102 0.00459 3.13832 D25 -3.13966 -0.00018 0.00795 0.00250 0.01046 -3.12920 D26 0.00166 -0.00007 0.00761 0.00252 0.01015 0.01181 D27 -1.67568 -0.00002 0.03599 0.00207 0.03810 -1.63758 D28 0.45261 0.00058 0.02977 0.00499 0.03476 0.48738 D29 2.45157 0.00047 0.02851 0.00696 0.03543 2.48700 D30 1.45604 0.00003 0.03182 0.00051 0.03238 1.48842 D31 -2.69885 0.00063 0.02560 0.00343 0.02904 -2.66980 D32 -0.69989 0.00051 0.02434 0.00541 0.02971 -0.67018 D33 -0.00430 0.00002 0.00054 0.00048 0.00102 -0.00328 D34 3.13845 0.00006 0.00046 0.00047 0.00092 3.13938 D35 3.13756 -0.00009 0.00087 0.00046 0.00134 3.13889 D36 -0.00287 -0.00004 0.00079 0.00044 0.00124 -0.00164 D37 -0.44860 -0.00016 -0.00086 0.00118 0.00031 -0.44829 D38 1.53385 0.00013 -0.01217 0.00438 -0.00781 1.52604 D39 1.70081 0.00020 -0.00395 0.00141 -0.00254 1.69826 D40 -2.59993 0.00050 -0.01525 0.00461 -0.01066 -2.61059 D41 -2.59291 -0.00026 -0.00578 -0.00198 -0.00776 -2.60067 D42 -0.61046 0.00003 -0.01708 0.00122 -0.01587 -0.62633 D43 -1.01587 0.00008 -0.02435 -0.00024 -0.02449 -1.04036 D44 1.14207 0.00018 -0.03117 0.00061 -0.03055 1.11152 D45 -3.12393 0.00026 -0.02651 -0.00009 -0.02653 3.13273 D46 0.96400 0.00005 0.01121 -0.00332 0.00779 0.97179 D47 -0.96466 -0.00026 0.00940 -0.00612 0.00323 -0.96143 Item Value Threshold Converged? Maximum Force 0.008028 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.058361 0.001800 NO RMS Displacement 0.014320 0.001200 NO Predicted change in Energy=-1.107633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.881382 -0.489115 1.190001 2 6 0 -3.500177 -0.512977 1.003749 3 6 0 -2.804853 0.643838 0.595910 4 6 0 -3.526763 1.826734 0.367619 5 6 0 -4.919564 1.841704 0.557893 6 6 0 -5.596067 0.693753 0.968313 7 1 0 -1.104826 -0.236042 -0.351950 8 1 0 -5.402696 -1.390507 1.509075 9 1 0 -2.952656 -1.436839 1.181532 10 6 0 -1.328696 0.520775 0.425368 11 6 0 -2.873399 3.111105 -0.059813 12 1 0 -5.478897 2.760473 0.383625 13 1 0 -6.674263 0.718119 1.114276 14 1 0 -2.636504 3.752658 0.815885 15 16 0 -0.441258 2.047307 -0.038069 16 8 0 -1.666429 2.885501 -0.797696 17 8 0 -0.118912 2.719658 1.222522 18 1 0 -3.486311 3.681531 -0.786376 19 1 0 -0.875334 0.138751 1.365162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393911 0.000000 3 C 2.438955 1.409975 0.000000 4 C 2.806147 2.424792 1.404462 0.000000 5 C 2.415313 2.785313 2.430706 1.405817 0.000000 6 C 1.399677 2.418720 2.816389 2.434439 1.394236 7 H 4.087058 2.766283 2.136053 3.261688 4.438138 8 H 1.089075 2.155225 3.423627 3.895214 3.403727 9 H 2.149009 1.088535 2.166568 3.412179 3.873823 10 C 3.771753 2.473560 1.491063 2.557414 3.828414 11 C 4.307623 3.828575 2.553836 1.503061 2.485906 12 H 3.401042 3.874966 3.416975 2.164012 1.089660 13 H 2.162769 3.406264 3.904684 3.419543 2.156612 14 H 4.813738 4.356244 3.121136 2.168568 2.988422 15 S 5.258926 4.122793 2.821035 3.119868 4.522462 16 O 5.067040 4.261160 2.874578 2.437168 3.675597 17 O 5.742683 4.683027 3.451948 3.625137 4.925321 18 H 4.821471 4.560552 3.406270 2.184860 2.691883 19 H 4.058734 2.728584 2.137734 3.297645 4.461786 6 7 8 9 10 6 C 0.000000 7 H 4.772721 0.000000 8 H 2.161934 4.823681 0.000000 9 H 3.401839 2.684764 2.472272 0.000000 10 C 4.305249 1.107752 4.628704 2.653541 0.000000 11 C 3.783326 3.796919 5.396598 4.714978 3.054721 12 H 2.151028 5.352819 4.301521 4.963465 4.716160 13 H 1.088304 5.837712 2.493804 4.301015 5.393388 14 H 4.259007 4.429402 5.880857 5.211960 3.508266 15 S 5.423741 2.398443 6.231219 4.464731 1.825547 16 O 4.833694 3.202830 6.129040 4.924870 2.683632 17 O 5.845351 3.491010 6.700294 5.030731 2.633271 18 H 4.056701 4.605169 5.887886 5.509552 4.014226 19 H 4.769784 1.772459 4.780831 2.613708 1.111167 11 12 13 14 15 11 C 0.000000 12 H 2.666121 0.000000 13 H 4.642352 2.476683 0.000000 14 H 1.111106 3.041460 5.059739 0.000000 15 S 2.654703 5.105314 6.476495 2.908017 0.000000 16 O 1.432531 3.993252 5.782005 2.072836 1.667526 17 O 3.063464 5.425389 6.854962 2.751492 1.464600 18 H 1.108576 2.487498 4.749455 1.815069 3.535958 19 H 3.854570 5.387916 5.833198 4.057555 2.408333 16 17 18 19 16 O 0.000000 17 O 2.550214 0.000000 18 H 1.986394 4.037357 0.000000 19 H 3.584470 2.693251 4.898736 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 -3.013261 -0.859161 0.060359 2 6 0 -1.758987 -1.450660 -0.080757 3 6 0 -0.587615 -0.666249 -0.105554 4 6 0 -0.700719 0.729367 0.003882 5 6 0 -1.969724 1.317410 0.145838 6 6 0 -3.120972 0.531539 0.176320 7 1 0 0.714479 -1.943658 -1.217085 8 1 0 -3.907892 -1.479862 0.081556 9 1 0 -1.685140 -2.533239 -0.167238 10 6 0 0.707449 -1.389318 -0.258038 11 6 0 0.489731 1.646957 -0.003180 12 1 0 -2.056824 2.400017 0.233792 13 1 0 -4.097769 0.998058 0.288722 14 1 0 0.830532 1.871525 1.030251 15 16 0 2.214345 -0.359529 -0.220357 16 8 0 1.591786 1.098900 -0.736156 17 8 0 2.582988 -0.243502 1.192333 18 1 0 0.296928 2.593370 -0.547304 19 1 0 0.802557 -2.156252 0.540373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2723500 0.7105084 0.5891152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2036168303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000457 -0.000254 0.000017 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.777761023643E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9977 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 0.000660408 -0.000193717 -0.000041624 2 6 -0.000976930 0.000229152 0.000156468 3 6 -0.000002459 -0.000353739 -0.000099714 4 6 -0.000549629 0.000068809 0.000110607 5 6 -0.000205242 -0.000744279 0.000255170 6 6 0.000227928 0.000608107 -0.000202212 7 1 0.000314607 -0.000333452 -0.000464300 8 1 -0.000081148 0.000144977 -0.000019362 9 1 0.000213424 -0.000051765 -0.000036634 10 6 -0.000734458 0.000279706 0.000314678 11 6 0.002589323 -0.000835198 -0.000508244 12 1 0.000065184 0.000106114 -0.000036062 13 1 0.000069194 -0.000132491 0.000028438 14 1 -0.000456595 0.000279855 -0.000073360 15 16 0.003685204 -0.002799286 0.000619023 16 8 -0.005127262 0.002688002 -0.002506326 17 8 0.000890079 0.000821640 0.002112693 18 1 -0.000597072 0.000422007 0.000070122 19 1 0.000015446 -0.000204442 0.000320638 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127262 RMS 0.001188455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005301905 RMS 0.000635553 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.52D-04 DEPred=-1.11D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.1752D+00 3.2902D-01 Trust test= 1.37D+00 RLast= 1.10D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00371 0.01557 0.01828 0.01866 0.02017 Eigenvalues --- 0.02025 0.02122 0.02152 0.02200 0.02289 Eigenvalues --- 0.03355 0.05357 0.06889 0.07009 0.08332 Eigenvalues --- 0.09118 0.11826 0.12292 0.12352 0.13173 Eigenvalues --- 0.14523 0.15976 0.16000 0.16003 0.16069 Eigenvalues --- 0.20344 0.21916 0.22003 0.22636 0.24234 Eigenvalues --- 0.24721 0.32405 0.33655 0.33685 0.33720 Eigenvalues --- 0.33978 0.35651 0.37251 0.37671 0.38476 Eigenvalues --- 0.39273 0.39983 0.40902 0.42123 0.43358 Eigenvalues --- 0.45576 0.48463 0.48660 0.54486 0.63581 Eigenvalues --- 0.72051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.90696821D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64496 -0.64496 Iteration 1 RMS(Cart)= 0.00825667 RMS(Int)= 0.00006810 Iteration 2 RMS(Cart)= 0.00006814 RMS(Int)= 0.00003534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63411 -0.00064 0.00032 -0.00073 -0.00040 2.63371 R2 2.64501 -0.00005 -0.00095 0.00053 -0.00040 2.64460 R3 2.05805 -0.00009 0.00027 -0.00019 0.00008 2.05813 R4 2.66447 0.00000 -0.00110 0.00040 -0.00071 2.66376 R5 2.05703 0.00015 -0.00005 0.00035 0.00030 2.05733 R6 2.65405 0.00014 0.00150 -0.00036 0.00112 2.65517 R7 2.81770 0.00017 0.00025 -0.00044 -0.00016 2.81754 R8 2.65661 -0.00010 -0.00143 0.00028 -0.00115 2.65546 R9 2.84037 0.00038 0.00081 0.00031 0.00109 2.84146 R10 2.63472 -0.00058 0.00046 -0.00068 -0.00021 2.63452 R11 2.05916 0.00006 -0.00005 0.00019 0.00013 2.05929 R12 2.05660 -0.00007 0.00021 -0.00013 0.00008 2.05668 R13 2.09335 0.00062 0.00100 0.00087 0.00187 2.09522 R14 3.44978 0.00065 -0.00742 0.00457 -0.00281 3.44697 R15 2.09980 0.00035 -0.00049 0.00041 -0.00008 2.09972 R16 2.09969 0.00001 0.00088 -0.00016 0.00071 2.10040 R17 2.70709 -0.00107 0.00148 -0.00266 -0.00121 2.70588 R18 2.09491 0.00050 -0.00088 0.00121 0.00033 2.09524 R19 3.15117 0.00530 0.01190 0.00530 0.01720 3.16836 R20 2.76769 0.00239 -0.00013 0.00144 0.00131 2.76901 A1 2.09354 -0.00001 0.00001 -0.00011 -0.00010 2.09344 A2 2.09358 0.00015 -0.00072 0.00085 0.00013 2.09371 A3 2.09607 -0.00014 0.00071 -0.00074 -0.00003 2.09604 A4 2.10977 0.00012 0.00040 0.00007 0.00045 2.11023 A5 2.08416 0.00011 -0.00038 0.00078 0.00041 2.08457 A6 2.08924 -0.00023 -0.00002 -0.00085 -0.00086 2.08838 A7 2.07665 -0.00013 -0.00057 0.00000 -0.00058 2.07607 A8 2.04158 -0.00004 0.00115 0.00030 0.00151 2.04309 A9 2.16494 0.00017 -0.00059 -0.00029 -0.00094 2.16399 A10 2.09004 -0.00015 0.00017 -0.00010 0.00010 2.09014 A11 2.14419 0.00019 -0.00280 -0.00016 -0.00308 2.14111 A12 2.04885 -0.00004 0.00258 0.00026 0.00294 2.05179 A13 2.10807 0.00012 0.00012 0.00004 0.00014 2.10821 A14 2.08966 -0.00018 -0.00005 -0.00051 -0.00055 2.08911 A15 2.08546 0.00006 -0.00008 0.00047 0.00041 2.08587 A16 2.08827 0.00005 -0.00008 0.00008 0.00000 2.08827 A17 2.09849 -0.00017 0.00073 -0.00079 -0.00006 2.09843 A18 2.09642 0.00011 -0.00065 0.00070 0.00006 2.09648 A19 1.91423 -0.00002 -0.00046 0.00094 0.00050 1.91472 A20 2.02782 0.00040 0.00218 0.00065 0.00280 2.03062 A21 1.91300 -0.00015 0.00205 -0.00054 0.00150 1.91450 A22 1.87017 -0.00012 -0.00348 -0.00161 -0.00507 1.86510 A23 1.85057 0.00003 -0.00197 0.00046 -0.00151 1.84907 A24 1.87954 -0.00015 0.00125 0.00007 0.00128 1.88082 A25 1.94115 -0.00006 -0.00255 0.00047 -0.00206 1.93909 A26 1.95859 0.00024 -0.00177 0.00104 -0.00093 1.95766 A27 1.96680 -0.00029 0.00162 -0.00192 -0.00024 1.96656 A28 1.89363 0.00033 0.00075 0.00239 0.00321 1.89684 A29 1.91486 -0.00028 0.00186 -0.00359 -0.00174 1.91312 A30 1.78163 0.00007 0.00043 0.00174 0.00221 1.78384 A31 1.75057 -0.00080 0.00012 -0.00256 -0.00248 1.74809 A32 1.84665 0.00009 0.00441 -0.00064 0.00375 1.85040 A33 1.89974 0.00050 -0.00616 0.00385 -0.00228 1.89745 A34 2.05280 -0.00050 -0.00978 -0.00146 -0.01132 2.04148 D1 0.00279 0.00000 0.00038 -0.00012 0.00026 0.00304 D2 3.13842 -0.00007 0.00086 0.00000 0.00086 3.13928 D3 -3.13739 0.00004 -0.00006 0.00009 0.00003 -3.13737 D4 -0.00176 -0.00003 0.00042 0.00021 0.00063 -0.00113 D5 0.00323 0.00005 -0.00242 0.00035 -0.00208 0.00115 D6 -3.13943 0.00002 -0.00236 0.00041 -0.00195 -3.14137 D7 -3.13978 0.00001 -0.00198 0.00014 -0.00185 3.14156 D8 0.00075 -0.00002 -0.00192 0.00021 -0.00172 -0.00097 D9 -0.00867 -0.00009 0.00342 -0.00031 0.00310 -0.00558 D10 3.13994 -0.00019 0.00643 -0.00220 0.00422 -3.13903 D11 3.13890 -0.00002 0.00293 -0.00044 0.00249 3.14139 D12 0.00432 -0.00012 0.00595 -0.00233 0.00361 0.00793 D13 0.00855 0.00014 -0.00514 0.00052 -0.00461 0.00394 D14 3.13420 0.00022 -0.00890 0.00114 -0.00773 3.12648 D15 -3.14059 0.00024 -0.00838 0.00255 -0.00580 3.13679 D16 -0.01494 0.00033 -0.01214 0.00317 -0.00892 -0.02386 D17 1.05948 0.00020 0.00166 0.00174 0.00342 1.06289 D18 -3.10034 0.00031 -0.00175 0.00082 -0.00090 -3.10124 D19 -0.96548 0.00027 0.00313 0.00095 0.00409 -0.96138 D20 -2.07471 0.00010 0.00485 -0.00025 0.00460 -2.07011 D21 0.04866 0.00021 0.00144 -0.00118 0.00028 0.04895 D22 2.18352 0.00017 0.00632 -0.00105 0.00528 2.18880 D23 -0.00269 -0.00009 0.00316 -0.00030 0.00286 0.00017 D24 3.13832 -0.00002 0.00296 -0.00038 0.00257 3.14089 D25 -3.12920 -0.00017 0.00675 -0.00088 0.00587 -3.12333 D26 0.01181 -0.00010 0.00655 -0.00097 0.00558 0.01739 D27 -1.63758 -0.00027 0.02457 -0.00464 0.01996 -1.61762 D28 0.48738 0.00029 0.02242 -0.00047 0.02197 0.50934 D29 2.48700 0.00036 0.02285 0.00116 0.02399 2.51099 D30 1.48842 -0.00019 0.02088 -0.00403 0.01689 1.50531 D31 -2.66980 0.00037 0.01873 0.00013 0.01889 -2.65091 D32 -0.67018 0.00043 0.01916 0.00176 0.02092 -0.64926 D33 -0.00328 -0.00001 0.00066 -0.00014 0.00053 -0.00275 D34 3.13938 0.00003 0.00060 -0.00020 0.00040 3.13977 D35 3.13889 -0.00008 0.00086 -0.00005 0.00081 3.13970 D36 -0.00164 -0.00004 0.00080 -0.00012 0.00068 -0.00096 D37 -0.44829 -0.00006 0.00020 -0.00102 -0.00082 -0.44912 D38 1.52604 0.00020 -0.00504 0.00198 -0.00307 1.52297 D39 1.69826 0.00009 -0.00164 -0.00061 -0.00225 1.69602 D40 -2.61059 0.00035 -0.00688 0.00239 -0.00450 -2.61509 D41 -2.60067 -0.00001 -0.00500 -0.00082 -0.00582 -2.60648 D42 -0.62633 0.00025 -0.01024 0.00218 -0.00807 -0.63440 D43 -1.04036 -0.00008 -0.01580 -0.00264 -0.01839 -1.05875 D44 1.11152 0.00025 -0.01970 0.00035 -0.01935 1.09216 D45 3.13273 0.00010 -0.01711 -0.00192 -0.01898 3.11375 D46 0.97179 0.00005 0.00503 0.00233 0.00729 0.97908 D47 -0.96143 0.00014 0.00208 0.00290 0.00496 -0.95647 Item Value Threshold Converged? Maximum Force 0.005302 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.037469 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-5.604271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.882204 -0.488781 1.191663 2 6 0 -3.500717 -0.511602 1.008998 3 6 0 -2.805505 0.643794 0.598252 4 6 0 -3.528348 1.826223 0.366853 5 6 0 -4.921282 1.839589 0.551694 6 6 0 -5.597679 0.692029 0.963010 7 1 0 -1.105113 -0.234089 -0.353132 8 1 0 -5.403287 -1.389488 1.513182 9 1 0 -2.952060 -1.434091 1.191334 10 6 0 -1.329508 0.522012 0.426141 11 6 0 -2.870155 3.110752 -0.054679 12 1 0 -5.480868 2.757356 0.372584 13 1 0 -6.676554 0.715143 1.104414 14 1 0 -2.621091 3.740725 0.826512 15 16 0 -0.440804 2.044484 -0.042343 16 8 0 -1.674171 2.882982 -0.808373 17 8 0 -0.117743 2.726826 1.213496 18 1 0 -3.488309 3.694238 -0.766549 19 1 0 -0.873588 0.138324 1.363969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393698 0.000000 3 C 2.438758 1.409600 0.000000 4 C 2.805794 2.424570 1.405057 0.000000 5 C 2.415035 2.784822 2.430762 1.405207 0.000000 6 C 1.399463 2.418283 2.816311 2.433912 1.394127 7 H 4.088725 2.769716 2.137087 3.261186 4.436439 8 H 1.089117 2.155148 3.423421 3.894902 3.403488 9 H 2.149201 1.088695 2.165833 3.411968 3.873494 10 C 3.772184 2.474313 1.490979 2.557221 3.827872 11 C 4.307940 3.827592 2.552719 1.503636 2.488104 12 H 3.400985 3.874547 3.416963 2.163186 1.089731 13 H 2.162577 3.405870 3.904653 3.419019 2.156585 14 H 4.809853 4.346185 3.110802 2.167883 2.996785 15 S 5.259871 4.123344 2.822075 3.122181 4.524328 16 O 5.065611 4.261726 2.876191 2.436365 3.671809 17 O 5.748103 4.687616 3.455664 3.627688 4.929417 18 H 4.824436 4.565283 3.410880 2.185333 2.689032 19 H 4.061028 2.729508 2.138721 3.300151 4.465190 6 7 8 9 10 6 C 0.000000 7 H 4.772113 0.000000 8 H 2.161756 4.826218 0.000000 9 H 3.401737 2.690092 2.472669 0.000000 10 C 4.305161 1.108742 4.629381 2.654154 0.000000 11 C 3.784877 3.793733 5.396953 4.713263 3.050631 12 H 2.151239 5.350013 4.301547 4.963210 4.715232 13 H 1.088348 5.836646 2.493546 4.301002 5.393353 14 H 4.263010 4.414623 5.876327 5.198206 3.491216 15 S 5.425240 2.393699 6.232020 4.464175 1.824060 16 O 4.830320 3.201126 6.127800 4.926353 2.686447 17 O 5.850884 3.492312 6.706029 5.034588 2.636192 18 H 4.056362 4.613273 5.891399 5.515489 4.018202 19 H 4.773300 1.772211 4.782745 2.611961 1.111126 11 12 13 14 15 11 C 0.000000 12 H 2.668944 0.000000 13 H 4.644471 2.477070 0.000000 14 H 1.111484 3.058004 5.067362 0.000000 15 S 2.653079 5.107112 6.478178 2.895823 0.000000 16 O 1.431892 3.987654 5.777727 2.074905 1.676626 17 O 3.054741 5.428736 6.861251 2.728461 1.465295 18 H 1.108751 2.479044 4.747674 1.814407 3.540261 19 H 3.851515 5.391586 5.837337 4.039791 2.407999 16 17 18 19 16 O 0.000000 17 O 2.556327 0.000000 18 H 1.987708 4.027056 0.000000 19 H 3.590703 2.700793 4.901060 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 -3.014016 -0.858855 0.061175 2 6 0 -1.759707 -1.450642 -0.076271 3 6 0 -0.588335 -0.666949 -0.102496 4 6 0 -0.701656 0.729348 0.005656 5 6 0 -1.970506 1.317598 0.142002 6 6 0 -3.121870 0.532062 0.171697 7 1 0 0.715796 -1.940746 -1.217766 8 1 0 -3.908728 -1.479472 0.083535 9 1 0 -1.685243 -2.533601 -0.159405 10 6 0 0.707266 -1.388594 -0.256327 11 6 0 0.492483 1.643105 0.006387 12 1 0 -2.057233 2.400584 0.226465 13 1 0 -4.099007 0.999075 0.279419 14 1 0 0.837875 1.849393 1.042508 15 16 0 2.214660 -0.362045 -0.222324 16 8 0 1.586632 1.102809 -0.742766 17 8 0 2.588085 -0.238607 1.189203 18 1 0 0.298695 2.600154 -0.518810 19 1 0 0.803597 -2.158725 0.538795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2728894 0.7100332 0.5888121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1601512450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000217 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.778499508924E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9977 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 0.000364104 -0.000274169 0.000030059 2 6 -0.000426446 -0.000060025 0.000063616 3 6 -0.000238028 0.000115948 -0.000191458 4 6 0.000261445 -0.000085932 0.000154428 5 6 -0.000265305 -0.000322595 0.000189863 6 6 -0.000009670 0.000452861 -0.000145006 7 1 -0.000003269 -0.000330110 -0.000213879 8 1 -0.000065592 0.000142867 -0.000030075 9 1 0.000123456 -0.000058144 -0.000031918 10 6 -0.000416199 -0.000157797 0.000064342 11 6 0.001951654 -0.000781516 -0.000588726 12 1 0.000016006 0.000082616 -0.000012833 13 1 0.000075769 -0.000116567 0.000038064 14 1 -0.000381069 0.000275783 -0.000220042 15 16 0.002064237 -0.000765933 -0.000307432 16 8 -0.003009890 0.001222981 -0.000602565 17 8 0.000453756 0.000451565 0.001346146 18 1 -0.000411807 0.000342569 0.000052380 19 1 -0.000083153 -0.000134403 0.000405036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009890 RMS 0.000663174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480000 RMS 0.000355480 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -7.38D-05 DEPred=-5.60D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.1752D+00 2.0771D-01 Trust test= 1.32D+00 RLast= 6.92D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00419 0.01635 0.01833 0.01866 0.02017 Eigenvalues --- 0.02025 0.02122 0.02153 0.02201 0.02289 Eigenvalues --- 0.03338 0.05367 0.06815 0.06895 0.07826 Eigenvalues --- 0.08936 0.11857 0.12197 0.12604 0.13123 Eigenvalues --- 0.14265 0.15903 0.16000 0.16002 0.16064 Eigenvalues --- 0.20235 0.21346 0.21999 0.22535 0.24225 Eigenvalues --- 0.24714 0.30355 0.33618 0.33657 0.33686 Eigenvalues --- 0.33805 0.34372 0.37214 0.37506 0.37661 Eigenvalues --- 0.39349 0.40030 0.40814 0.41190 0.43008 Eigenvalues --- 0.45526 0.46936 0.48462 0.54014 0.59052 Eigenvalues --- 0.64078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.20996831D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.39774 -2.23276 0.83502 Iteration 1 RMS(Cart)= 0.00371392 RMS(Int)= 0.00004212 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00004082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00027 -0.00098 -0.00006 -0.00105 2.63265 R2 2.64460 0.00011 0.00067 0.00006 0.00070 2.64530 R3 2.05813 -0.00010 -0.00024 -0.00008 -0.00032 2.05781 R4 2.66376 0.00014 0.00044 0.00020 0.00064 2.66440 R5 2.05733 0.00011 0.00048 -0.00006 0.00042 2.05776 R6 2.65517 -0.00021 -0.00038 -0.00042 -0.00077 2.65441 R7 2.81754 0.00002 -0.00054 0.00003 -0.00055 2.81699 R8 2.65546 0.00016 0.00024 0.00041 0.00066 2.65611 R9 2.84146 0.00010 0.00047 0.00007 0.00059 2.84205 R10 2.63452 -0.00026 -0.00089 -0.00009 -0.00098 2.63353 R11 2.05929 0.00006 0.00025 0.00000 0.00025 2.05954 R12 2.05668 -0.00007 -0.00016 -0.00005 -0.00022 2.05646 R13 2.09522 0.00037 0.00132 0.00009 0.00141 2.09663 R14 3.44697 0.00093 0.00567 -0.00195 0.00368 3.45065 R15 2.09972 0.00035 0.00052 0.00049 0.00102 2.10074 R16 2.10040 -0.00010 -0.00014 0.00001 -0.00013 2.10027 R17 2.70588 -0.00116 -0.00360 -0.00110 -0.00468 2.70121 R18 2.09524 0.00038 0.00160 0.00038 0.00197 2.09721 R19 3.16836 0.00248 0.00863 0.00208 0.01071 3.17907 R20 2.76901 0.00146 0.00200 -0.00012 0.00188 2.77089 A1 2.09344 -0.00002 -0.00015 -0.00002 -0.00017 2.09327 A2 2.09371 0.00014 0.00111 0.00021 0.00132 2.09503 A3 2.09604 -0.00012 -0.00096 -0.00019 -0.00115 2.09489 A4 2.11023 -0.00001 0.00011 -0.00017 -0.00003 2.11019 A5 2.08457 0.00010 0.00106 -0.00004 0.00100 2.08557 A6 2.08838 -0.00008 -0.00117 0.00021 -0.00097 2.08741 A7 2.07607 0.00007 -0.00006 0.00037 0.00032 2.07639 A8 2.04309 -0.00010 0.00062 -0.00064 -0.00010 2.04299 A9 2.16399 0.00003 -0.00055 0.00027 -0.00020 2.16379 A10 2.09014 -0.00010 -0.00009 -0.00031 -0.00042 2.08971 A11 2.14111 0.00022 -0.00069 0.00107 0.00054 2.14165 A12 2.05179 -0.00012 0.00076 -0.00073 -0.00009 2.05171 A13 2.10821 0.00004 0.00004 0.00008 0.00015 2.10837 A14 2.08911 -0.00008 -0.00070 -0.00001 -0.00073 2.08838 A15 2.08587 0.00004 0.00067 -0.00007 0.00058 2.08644 A16 2.08827 0.00003 0.00011 0.00004 0.00015 2.08842 A17 2.09843 -0.00014 -0.00103 -0.00024 -0.00127 2.09717 A18 2.09648 0.00011 0.00092 0.00020 0.00112 2.09760 A19 1.91472 -0.00016 0.00129 -0.00085 0.00042 1.91515 A20 2.03062 0.00012 0.00108 0.00067 0.00180 2.03242 A21 1.91450 -0.00017 -0.00056 -0.00129 -0.00183 1.91267 A22 1.86510 0.00016 -0.00258 0.00156 -0.00105 1.86405 A23 1.84907 0.00004 0.00044 -0.00029 0.00015 1.84922 A24 1.88082 0.00002 0.00018 0.00019 0.00040 1.88122 A25 1.93909 0.00008 0.00043 0.00007 0.00045 1.93955 A26 1.95766 0.00015 0.00100 0.00248 0.00370 1.96137 A27 1.96656 -0.00019 -0.00244 -0.00082 -0.00334 1.96322 A28 1.89684 0.00013 0.00351 -0.00063 0.00280 1.89964 A29 1.91312 -0.00029 -0.00485 -0.00165 -0.00650 1.90662 A30 1.78384 0.00013 0.00254 0.00051 0.00300 1.78683 A31 1.74809 -0.00057 -0.00363 0.00175 -0.00183 1.74625 A32 1.85040 -0.00008 -0.00047 0.00001 -0.00044 1.84996 A33 1.89745 0.00029 0.00478 -0.00153 0.00323 1.90068 A34 2.04148 -0.00004 -0.00316 0.00332 0.00025 2.04173 D1 0.00304 0.00000 -0.00013 -0.00009 -0.00022 0.00282 D2 3.13928 -0.00003 0.00009 -0.00011 -0.00002 3.13926 D3 -3.13737 0.00002 0.00011 0.00002 0.00014 -3.13723 D4 -0.00113 -0.00001 0.00033 0.00000 0.00034 -0.00079 D5 0.00115 0.00003 0.00023 0.00036 0.00059 0.00174 D6 -3.14137 0.00001 0.00033 0.00019 0.00053 -3.14085 D7 3.14156 0.00002 -0.00001 0.00024 0.00023 -3.14140 D8 -0.00097 -0.00001 0.00009 0.00008 0.00017 -0.00080 D9 -0.00558 -0.00007 -0.00009 -0.00050 -0.00058 -0.00616 D10 -3.13903 -0.00010 -0.00243 -0.00090 -0.00332 3.14084 D11 3.14139 -0.00003 -0.00032 -0.00048 -0.00079 3.14059 D12 0.00793 -0.00007 -0.00266 -0.00088 -0.00353 0.00440 D13 0.00394 0.00009 0.00021 0.00082 0.00102 0.00496 D14 3.12648 0.00016 0.00072 0.00237 0.00305 3.12953 D15 3.13679 0.00012 0.00274 0.00125 0.00396 3.14075 D16 -0.02386 0.00020 0.00325 0.00279 0.00599 -0.01787 D17 1.06289 0.00001 0.00262 -0.00198 0.00063 1.06352 D18 -3.10124 0.00017 0.00101 -0.00011 0.00088 -3.10036 D19 -0.96138 0.00015 0.00167 -0.00041 0.00125 -0.96013 D20 -2.07011 -0.00003 0.00015 -0.00240 -0.00226 -2.07237 D21 0.04895 0.00014 -0.00146 -0.00053 -0.00201 0.04693 D22 2.18880 0.00011 -0.00080 -0.00083 -0.00164 2.18716 D23 0.00017 -0.00005 -0.00010 -0.00057 -0.00067 -0.00050 D24 3.14089 -0.00001 -0.00024 -0.00013 -0.00036 3.14053 D25 -3.12333 -0.00012 -0.00054 -0.00206 -0.00260 -3.12593 D26 0.01739 -0.00009 -0.00067 -0.00162 -0.00230 0.01509 D27 -1.61762 -0.00028 -0.00391 -0.00821 -0.01215 -1.62976 D28 0.50934 0.00004 0.00168 -0.00722 -0.00556 0.50379 D29 2.51099 0.00018 0.00395 -0.00549 -0.00153 2.50946 D30 1.50531 -0.00021 -0.00343 -0.00669 -0.01016 1.49516 D31 -2.65091 0.00012 0.00215 -0.00570 -0.00357 -2.65448 D32 -0.64926 0.00025 0.00443 -0.00397 0.00045 -0.64881 D33 -0.00275 -0.00001 -0.00012 -0.00002 -0.00015 -0.00290 D34 3.13977 0.00001 -0.00022 0.00014 -0.00008 3.13969 D35 3.13970 -0.00005 0.00002 -0.00046 -0.00045 3.13926 D36 -0.00096 -0.00003 -0.00008 -0.00030 -0.00038 -0.00134 D37 -0.44912 0.00003 -0.00141 0.00285 0.00144 -0.44768 D38 1.52297 0.00010 0.00222 0.00186 0.00410 1.52707 D39 1.69602 0.00003 -0.00102 0.00342 0.00240 1.69841 D40 -2.61509 0.00010 0.00262 0.00243 0.00506 -2.61003 D41 -2.60648 0.00016 -0.00165 0.00392 0.00225 -2.60423 D42 -0.63440 0.00023 0.00198 0.00293 0.00492 -0.62948 D43 -1.05875 -0.00005 -0.00525 0.01036 0.00505 -1.05370 D44 1.09216 0.00023 -0.00154 0.01167 0.01013 1.10230 D45 3.11375 0.00002 -0.00438 0.00980 0.00536 3.11911 D46 0.97908 0.00003 0.00368 -0.00756 -0.00382 0.97526 D47 -0.95647 0.00027 0.00423 -0.00784 -0.00358 -0.96005 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.014495 0.001800 NO RMS Displacement 0.003714 0.001200 NO Predicted change in Energy=-1.577824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.882025 -0.489180 1.191086 2 6 0 -3.501309 -0.512549 1.006919 3 6 0 -2.805788 0.643235 0.596623 4 6 0 -3.527774 1.825988 0.366676 5 6 0 -4.920760 1.839881 0.553708 6 6 0 -5.597049 0.692785 0.964734 7 1 0 -1.103244 -0.234470 -0.352461 8 1 0 -5.404401 -1.389076 1.512202 9 1 0 -2.951941 -1.435288 1.187165 10 6 0 -1.329761 0.521905 0.426994 11 6 0 -2.870003 3.110070 -0.057976 12 1 0 -5.479578 2.758526 0.375896 13 1 0 -6.675557 0.715316 1.108147 14 1 0 -2.628761 3.746311 0.820799 15 16 0 -0.436860 2.044738 -0.039920 16 8 0 -1.674083 2.886679 -0.808378 17 8 0 -0.110457 2.723554 1.218126 18 1 0 -3.492636 3.690651 -0.769946 19 1 0 -0.876997 0.137353 1.366633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393141 0.000000 3 C 2.438547 1.409939 0.000000 4 C 2.806003 2.424741 1.404651 0.000000 5 C 2.415012 2.784631 2.430414 1.405555 0.000000 6 C 1.399835 2.418003 2.815866 2.433870 1.393606 7 H 4.089817 2.770551 2.137705 3.262053 4.438187 8 H 1.088946 2.155312 3.423647 3.894945 3.402761 9 H 2.149502 1.088917 2.165723 3.411848 3.873532 10 C 3.771566 2.474273 1.490688 2.556469 3.827322 11 C 4.308479 3.828304 2.553017 1.503947 2.488603 12 H 3.401353 3.874489 3.416478 2.163157 1.089863 13 H 2.162047 3.404960 3.904095 3.419343 2.156702 14 H 4.811829 4.351306 3.116195 2.168430 2.993171 15 S 5.262662 4.126310 2.825105 3.125207 4.527662 16 O 5.068055 4.264834 2.878859 2.437620 3.673143 17 O 5.752413 4.691997 3.461041 3.634370 4.935721 18 H 4.821518 4.563355 3.409694 2.184058 2.686437 19 H 4.057538 2.727413 2.137538 3.298185 4.462227 6 7 8 9 10 6 C 0.000000 7 H 4.773792 0.000000 8 H 2.161245 4.828046 0.000000 9 H 3.402171 2.688883 2.474337 0.000000 10 C 4.304430 1.109488 4.629494 2.653287 0.000000 11 C 3.784968 3.793956 5.397309 4.713530 3.050596 12 H 2.151235 5.351712 4.301098 4.963383 4.714452 13 H 1.088234 5.838333 2.491498 4.300773 5.392486 14 H 4.260924 4.421579 5.878300 5.204578 3.498468 15 S 5.428136 2.395108 6.235112 4.465641 1.826007 16 O 4.831849 3.205509 6.130453 4.928947 2.690141 17 O 5.855845 3.493175 6.710145 5.036959 2.638152 18 H 4.052760 4.614115 5.887840 5.513427 4.018911 19 H 4.769583 1.773337 4.780018 2.609752 1.111664 11 12 13 14 15 11 C 0.000000 12 H 2.668653 0.000000 13 H 4.645098 2.478158 0.000000 14 H 1.111416 3.049723 5.064193 0.000000 15 S 2.656208 5.109931 6.481262 2.905274 0.000000 16 O 1.429416 3.987571 5.779501 2.074752 1.682294 17 O 3.064787 5.434890 6.866269 2.746954 1.466291 18 H 1.109796 2.475833 4.744559 1.811034 3.546792 19 H 3.852094 5.388493 5.833023 4.048603 2.410442 16 17 18 19 16 O 0.000000 17 O 2.564811 0.000000 18 H 1.988714 4.040648 0.000000 19 H 3.595110 2.701494 4.902291 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 -3.014382 -0.860461 0.060664 2 6 0 -1.760416 -1.451033 -0.079459 3 6 0 -0.589223 -0.666445 -0.105073 4 6 0 -0.702769 0.729218 0.005732 5 6 0 -1.972129 1.316420 0.145386 6 6 0 -3.122609 0.530503 0.174878 7 1 0 0.716875 -1.939875 -1.219643 8 1 0 -3.909414 -1.480327 0.082779 9 1 0 -1.684392 -2.533878 -0.165522 10 6 0 0.706616 -1.387344 -0.257578 11 6 0 0.490684 1.644380 0.003489 12 1 0 -2.058704 2.399360 0.232261 13 1 0 -4.100248 0.995592 0.285182 14 1 0 0.832444 1.859580 1.038928 15 16 0 2.216980 -0.361762 -0.221752 16 8 0 1.586094 1.108364 -0.742161 17 8 0 2.592151 -0.244252 1.190851 18 1 0 0.290792 2.601244 -0.521966 19 1 0 0.800374 -2.157820 0.538269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2694123 0.7091206 0.5880751 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0387662524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000654 -0.000073 -0.000168 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.778836247145E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9977 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 0.000123338 -0.000148959 0.000035582 2 6 -0.000048804 -0.000139675 -0.000001318 3 6 -0.000209284 0.000297980 -0.000102085 4 6 0.000357117 -0.000118748 0.000020380 5 6 -0.000137893 -0.000013550 0.000061111 6 6 -0.000055896 0.000206277 -0.000056508 7 1 -0.000084587 -0.000029991 0.000053764 8 1 -0.000022290 0.000017540 -0.000012471 9 1 0.000004809 -0.000004950 -0.000015317 10 6 0.000279399 -0.000018725 -0.000241191 11 6 0.000582720 -0.000202111 -0.000053671 12 1 0.000003513 0.000018146 0.000013736 13 1 0.000003956 -0.000021627 0.000020474 14 1 -0.000095850 0.000052841 -0.000067113 15 16 0.000156511 -0.000057464 0.000148917 16 8 -0.000775892 0.000048537 0.000034358 17 8 -0.000034939 -0.000015586 0.000094653 18 1 -0.000011201 0.000085055 -0.000063265 19 1 -0.000034727 0.000045013 0.000129965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775892 RMS 0.000170902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558370 RMS 0.000082484 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.37D-05 DEPred=-1.58D-05 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 3.1752D+00 9.2801D-02 Trust test= 2.13D+00 RLast= 3.09D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00386 0.01649 0.01832 0.01856 0.02017 Eigenvalues --- 0.02027 0.02123 0.02153 0.02203 0.02289 Eigenvalues --- 0.03353 0.05445 0.06579 0.06913 0.07025 Eigenvalues --- 0.08999 0.12007 0.12146 0.12589 0.13206 Eigenvalues --- 0.14115 0.15784 0.16000 0.16003 0.16033 Eigenvalues --- 0.20102 0.21032 0.22000 0.22638 0.24098 Eigenvalues --- 0.24713 0.26077 0.33546 0.33655 0.33687 Eigenvalues --- 0.33757 0.34145 0.36667 0.37265 0.37653 Eigenvalues --- 0.38958 0.39966 0.40251 0.40982 0.42796 Eigenvalues --- 0.44928 0.45346 0.48460 0.55427 0.57526 Eigenvalues --- 0.64002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.59710478D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83604 0.70316 -0.88671 0.34751 Iteration 1 RMS(Cart)= 0.00170942 RMS(Int)= 0.00001751 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 -0.00003 -0.00022 -0.00004 -0.00026 2.63240 R2 2.64530 0.00016 0.00018 0.00024 0.00041 2.64572 R3 2.05781 -0.00001 -0.00005 -0.00001 -0.00006 2.05775 R4 2.66440 0.00012 0.00011 0.00017 0.00028 2.66468 R5 2.05776 0.00000 0.00012 -0.00008 0.00004 2.05780 R6 2.65441 -0.00021 -0.00008 -0.00030 -0.00036 2.65404 R7 2.81699 0.00006 -0.00013 0.00037 0.00023 2.81722 R8 2.65611 0.00012 0.00004 0.00019 0.00024 2.65635 R9 2.84205 -0.00009 0.00005 -0.00009 -0.00001 2.84204 R10 2.63353 -0.00006 -0.00020 -0.00010 -0.00030 2.63324 R11 2.05954 0.00001 0.00006 -0.00003 0.00003 2.05958 R12 2.05646 0.00000 -0.00004 0.00000 -0.00003 2.05643 R13 2.09663 -0.00003 0.00024 -0.00015 0.00009 2.09672 R14 3.45065 -0.00009 0.00188 -0.00084 0.00101 3.45167 R15 2.10074 0.00008 0.00005 0.00017 0.00023 2.10097 R16 2.10027 -0.00004 -0.00007 -0.00005 -0.00011 2.10016 R17 2.70121 -0.00056 -0.00068 -0.00085 -0.00152 2.69968 R18 2.09721 0.00009 0.00033 0.00015 0.00048 2.09769 R19 3.17907 0.00026 0.00110 0.00063 0.00174 3.18081 R20 2.77089 0.00007 0.00047 -0.00006 0.00041 2.77130 A1 2.09327 -0.00002 -0.00003 0.00004 0.00001 2.09327 A2 2.09503 0.00004 0.00024 0.00008 0.00032 2.09536 A3 2.09489 -0.00002 -0.00021 -0.00012 -0.00033 2.09456 A4 2.11019 -0.00004 0.00003 -0.00018 -0.00014 2.11005 A5 2.08557 0.00002 0.00026 0.00001 0.00026 2.08583 A6 2.08741 0.00001 -0.00029 0.00017 -0.00012 2.08729 A7 2.07639 0.00006 -0.00005 0.00018 0.00013 2.07652 A8 2.04299 -0.00004 0.00021 -0.00018 0.00000 2.04299 A9 2.16379 -0.00002 -0.00015 0.00000 -0.00012 2.16367 A10 2.08971 0.00001 0.00003 0.00001 0.00003 2.08974 A11 2.14165 0.00008 -0.00024 0.00001 -0.00016 2.14148 A12 2.05171 -0.00009 0.00021 -0.00002 0.00014 2.05184 A13 2.10837 -0.00001 -0.00002 -0.00008 -0.00008 2.10828 A14 2.08838 0.00000 -0.00015 0.00004 -0.00012 2.08826 A15 2.08644 0.00001 0.00017 0.00004 0.00020 2.08665 A16 2.08842 -0.00001 0.00002 0.00003 0.00005 2.08847 A17 2.09717 -0.00002 -0.00022 -0.00012 -0.00034 2.09683 A18 2.09760 0.00003 0.00020 0.00009 0.00029 2.09788 A19 1.91515 -0.00002 0.00045 -0.00034 0.00010 1.91525 A20 2.03242 -0.00010 0.00004 -0.00051 -0.00045 2.03197 A21 1.91267 -0.00004 0.00000 -0.00053 -0.00051 1.91215 A22 1.86405 0.00012 -0.00069 0.00121 0.00051 1.86456 A23 1.84922 0.00003 0.00022 0.00028 0.00051 1.84973 A24 1.88122 0.00003 -0.00004 0.00000 -0.00004 1.88119 A25 1.93955 0.00004 0.00019 0.00034 0.00051 1.94005 A26 1.96137 0.00000 -0.00015 -0.00061 -0.00067 1.96070 A27 1.96322 0.00002 -0.00046 0.00042 -0.00007 1.96315 A28 1.89964 0.00004 0.00087 0.00053 0.00137 1.90101 A29 1.90662 -0.00006 -0.00088 -0.00065 -0.00152 1.90510 A30 1.78683 -0.00005 0.00047 -0.00008 0.00037 1.78720 A31 1.74625 -0.00002 -0.00110 -0.00024 -0.00132 1.74493 A32 1.84996 -0.00004 -0.00028 -0.00001 -0.00028 1.84968 A33 1.90068 0.00001 0.00156 -0.00102 0.00053 1.90121 A34 2.04173 -0.00004 -0.00088 -0.00107 -0.00190 2.03982 D1 0.00282 0.00000 -0.00003 -0.00004 -0.00007 0.00275 D2 3.13926 -0.00001 0.00000 -0.00022 -0.00021 3.13905 D3 -3.13723 0.00000 0.00002 0.00008 0.00011 -3.13712 D4 -0.00079 -0.00001 0.00006 -0.00009 -0.00004 -0.00083 D5 0.00174 0.00002 0.00009 0.00054 0.00063 0.00237 D6 -3.14085 0.00001 0.00014 0.00042 0.00055 -3.14030 D7 -3.14140 0.00001 0.00004 0.00042 0.00045 -3.14094 D8 -0.00080 0.00001 0.00008 0.00030 0.00038 -0.00042 D9 -0.00616 -0.00002 -0.00007 -0.00079 -0.00086 -0.00702 D10 3.14084 -0.00004 -0.00065 -0.00111 -0.00176 3.13908 D11 3.14059 -0.00001 -0.00011 -0.00061 -0.00072 3.13988 D12 0.00440 -0.00003 -0.00068 -0.00093 -0.00161 0.00279 D13 0.00496 0.00003 0.00011 0.00111 0.00122 0.00618 D14 3.12953 0.00004 0.00013 0.00159 0.00171 3.13124 D15 3.14075 0.00005 0.00074 0.00146 0.00218 -3.14025 D16 -0.01787 0.00006 0.00075 0.00194 0.00267 -0.01520 D17 1.06352 -0.00003 0.00084 -0.00194 -0.00110 1.06243 D18 -3.10036 0.00004 0.00031 -0.00097 -0.00066 -3.10103 D19 -0.96013 -0.00003 0.00032 -0.00178 -0.00147 -0.96160 D20 -2.07237 -0.00005 0.00024 -0.00228 -0.00204 -2.07441 D21 0.04693 0.00002 -0.00029 -0.00131 -0.00161 0.04532 D22 2.18716 -0.00005 -0.00029 -0.00212 -0.00242 2.18475 D23 -0.00050 -0.00002 -0.00005 -0.00062 -0.00068 -0.00118 D24 3.14053 -0.00002 -0.00015 -0.00059 -0.00074 3.13979 D25 -3.12593 -0.00003 -0.00005 -0.00109 -0.00114 -3.12707 D26 0.01509 -0.00003 -0.00014 -0.00105 -0.00119 0.01390 D27 -1.62976 -0.00006 -0.00048 -0.00050 -0.00099 -1.63075 D28 0.50379 0.00003 0.00067 0.00000 0.00067 0.50446 D29 2.50946 -0.00002 0.00087 -0.00022 0.00066 2.51012 D30 1.49516 -0.00005 -0.00048 -0.00002 -0.00052 1.49464 D31 -2.65448 0.00004 0.00068 0.00048 0.00115 -2.65333 D32 -0.64881 -0.00001 0.00088 0.00026 0.00114 -0.64767 D33 -0.00290 -0.00001 -0.00005 -0.00021 -0.00026 -0.00316 D34 3.13969 0.00000 -0.00009 -0.00009 -0.00018 3.13951 D35 3.13926 -0.00001 0.00005 -0.00024 -0.00020 3.13906 D36 -0.00134 0.00000 0.00000 -0.00012 -0.00012 -0.00146 D37 -0.44768 -0.00003 -0.00079 -0.00063 -0.00141 -0.44909 D38 1.52707 -0.00004 0.00038 -0.00183 -0.00144 1.52563 D39 1.69841 -0.00003 -0.00072 -0.00047 -0.00119 1.69722 D40 -2.61003 -0.00004 0.00045 -0.00167 -0.00121 -2.61124 D41 -2.60423 0.00007 -0.00081 0.00043 -0.00038 -2.60461 D42 -0.62948 0.00006 0.00036 -0.00077 -0.00040 -0.62989 D43 -1.05370 -0.00005 -0.00223 -0.00203 -0.00429 -1.05799 D44 1.10230 0.00004 -0.00148 -0.00163 -0.00311 1.09919 D45 3.11911 -0.00004 -0.00189 -0.00218 -0.00410 3.11501 D46 0.97526 0.00012 0.00185 0.00247 0.00435 0.97961 D47 -0.96005 0.00016 0.00214 0.00291 0.00506 -0.95499 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006397 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-2.797667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.882012 -0.489437 1.190232 2 6 0 -3.501529 -0.513261 1.005406 3 6 0 -2.805740 0.642866 0.596023 4 6 0 -3.527312 1.825777 0.366762 5 6 0 -4.920269 1.840286 0.554910 6 6 0 -5.596680 0.693326 0.965580 7 1 0 -1.101910 -0.235153 -0.350938 8 1 0 -5.404946 -1.389209 1.510670 9 1 0 -2.952251 -1.436317 1.184427 10 6 0 -1.329417 0.521810 0.427725 11 6 0 -2.869196 3.109335 -0.058914 12 1 0 -5.478620 2.759453 0.378228 13 1 0 -6.675016 0.715991 1.110119 14 1 0 -2.627232 3.746402 0.818987 15 16 0 -0.436918 2.045537 -0.039139 16 8 0 -1.675570 2.884182 -0.810907 17 8 0 -0.113843 2.725793 1.219241 18 1 0 -3.492765 3.690585 -0.769913 19 1 0 -0.877760 0.138461 1.368529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393004 0.000000 3 C 2.438462 1.410088 0.000000 4 C 2.805981 2.424795 1.404459 0.000000 5 C 2.415100 2.784771 2.430378 1.405681 0.000000 6 C 1.400053 2.418077 2.815753 2.433785 1.393448 7 H 4.090114 2.770413 2.137917 3.262683 4.439355 8 H 1.088913 2.155359 3.423709 3.894890 3.402650 9 H 2.149556 1.088938 2.165799 3.411821 3.873695 10 C 3.771600 2.474502 1.490808 2.556324 3.827372 11 C 4.308474 3.828292 2.552731 1.503940 2.488808 12 H 3.401555 3.874647 3.416381 2.163211 1.089880 13 H 2.162021 3.404855 3.903964 3.419392 2.156718 14 H 4.812919 4.352457 3.116651 2.168745 2.993499 15 S 5.262728 4.126786 2.825285 3.124674 4.527192 16 O 5.066274 4.263302 2.877540 2.436406 3.671955 17 O 5.750998 4.691868 3.460245 3.631601 4.932261 18 H 4.821282 4.563349 3.409747 2.184201 2.686360 19 H 4.057101 2.727776 2.137357 3.297074 4.460949 6 7 8 9 10 6 C 0.000000 7 H 4.774751 0.000000 8 H 2.161212 4.828411 0.000000 9 H 3.402393 2.687732 2.474746 0.000000 10 C 4.304444 1.109535 4.629763 2.653384 0.000000 11 C 3.784951 3.793966 5.397269 4.713357 3.050086 12 H 2.151232 5.353030 4.301075 4.963565 4.714380 13 H 1.088215 5.839424 2.491061 4.300805 5.392476 14 H 4.261500 4.421324 5.879509 5.205743 3.497914 15 S 5.427806 2.396034 6.235439 4.466242 1.826543 16 O 4.830203 3.204826 6.128609 4.927269 2.689765 17 O 5.852929 3.494130 6.709244 5.037949 2.638496 18 H 4.052401 4.615533 5.887428 5.513322 4.019397 19 H 4.768485 1.773808 4.780103 2.611001 1.111783 11 12 13 14 15 11 C 0.000000 12 H 2.668820 0.000000 13 H 4.645320 2.478460 0.000000 14 H 1.111355 3.049385 5.064850 0.000000 15 S 2.654814 5.109073 6.480922 2.902895 0.000000 16 O 1.428612 3.986576 5.778049 2.075003 1.683215 17 O 3.061496 5.430402 6.862959 2.742074 1.466508 18 H 1.110050 2.475652 4.744413 1.810212 3.546607 19 H 3.850909 5.386854 5.831679 4.047207 2.410977 16 17 18 19 16 O 0.000000 17 O 2.566238 0.000000 18 H 1.988508 4.037905 0.000000 19 H 3.595195 2.701879 4.901915 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 -3.014385 -0.859683 0.060230 2 6 0 -1.760904 -1.450800 -0.080568 3 6 0 -0.589233 -0.666637 -0.105493 4 6 0 -0.702016 0.728868 0.005632 5 6 0 -1.971082 1.316734 0.146441 6 6 0 -3.121796 0.531441 0.175922 7 1 0 0.717087 -1.942172 -1.217802 8 1 0 -3.909945 -1.478740 0.081949 9 1 0 -1.685235 -2.533615 -0.167590 10 6 0 0.706542 -1.388214 -0.256507 11 6 0 0.491970 1.643318 0.001935 12 1 0 -2.056862 2.399678 0.234257 13 1 0 -4.099255 0.996616 0.287269 14 1 0 0.834989 1.859316 1.036727 15 16 0 2.217231 -0.362153 -0.220762 16 8 0 1.584637 1.106668 -0.745739 17 8 0 2.590097 -0.241713 1.192430 18 1 0 0.291632 2.600839 -0.522688 19 1 0 0.799437 -2.157258 0.540991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2689589 0.7092890 0.5883417 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0547959386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000324 0.000019 0.000082 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.778866234231E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 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 0.000042048 -0.000053034 0.000023029 2 6 0.000015222 -0.000096608 -0.000013065 3 6 -0.000111204 0.000203167 -0.000065982 4 6 0.000220050 -0.000075715 0.000063241 5 6 -0.000091177 0.000026450 0.000037954 6 6 -0.000031322 0.000070653 -0.000029138 7 1 -0.000068374 0.000038972 0.000098092 8 1 -0.000010053 -0.000002796 -0.000010053 9 1 -0.000011358 0.000006803 -0.000012414 10 6 0.000321273 0.000070005 -0.000239063 11 6 0.000041022 -0.000019097 -0.000003903 12 1 0.000004245 0.000003397 0.000010372 13 1 -0.000004104 -0.000005115 0.000013528 14 1 -0.000030412 0.000022348 -0.000004228 15 16 -0.000030054 -0.000191980 0.000211540 16 8 -0.000121887 -0.000010778 0.000046834 17 8 -0.000112720 -0.000056274 -0.000125416 18 1 0.000010169 0.000009510 -0.000046315 19 1 -0.000031366 0.000060093 0.000044986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321273 RMS 0.000091191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285527 RMS 0.000047103 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.00D-06 DEPred=-2.80D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 3.1752D+00 3.8641D-02 Trust test= 1.07D+00 RLast= 1.29D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00436 0.01277 0.01830 0.01879 0.02017 Eigenvalues --- 0.02030 0.02123 0.02154 0.02200 0.02289 Eigenvalues --- 0.03318 0.05336 0.05999 0.06889 0.07654 Eigenvalues --- 0.09231 0.11893 0.12213 0.12414 0.12880 Eigenvalues --- 0.13954 0.15775 0.16000 0.16002 0.16017 Eigenvalues --- 0.20188 0.21212 0.22000 0.22588 0.23901 Eigenvalues --- 0.24487 0.24936 0.33361 0.33655 0.33685 Eigenvalues --- 0.33769 0.34088 0.36598 0.37276 0.37688 Eigenvalues --- 0.39194 0.39849 0.40001 0.40969 0.42682 Eigenvalues --- 0.44602 0.47013 0.48481 0.54874 0.60310 Eigenvalues --- 0.63669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.97959307D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10424 -0.81608 -1.04638 1.20846 -0.45024 Iteration 1 RMS(Cart)= 0.00247410 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00001 -0.00006 -0.00008 -0.00013 2.63227 R2 2.64572 0.00007 0.00030 0.00004 0.00035 2.64607 R3 2.05775 0.00000 -0.00003 0.00002 -0.00001 2.05773 R4 2.66468 0.00006 0.00026 0.00005 0.00031 2.66499 R5 2.05780 -0.00001 -0.00010 0.00001 -0.00008 2.05771 R6 2.65404 -0.00011 -0.00042 -0.00008 -0.00052 2.65352 R7 2.81722 0.00005 0.00039 0.00008 0.00048 2.81770 R8 2.65635 0.00009 0.00033 0.00009 0.00041 2.65676 R9 2.84204 -0.00006 -0.00010 0.00001 -0.00012 2.84192 R10 2.63324 -0.00001 -0.00013 -0.00006 -0.00019 2.63304 R11 2.05958 0.00000 -0.00003 0.00001 -0.00002 2.05956 R12 2.05643 0.00001 -0.00001 0.00002 0.00000 2.05643 R13 2.09672 -0.00011 -0.00021 -0.00020 -0.00042 2.09630 R14 3.45167 -0.00029 -0.00087 -0.00014 -0.00098 3.45069 R15 2.10097 0.00000 0.00026 -0.00003 0.00022 2.10119 R16 2.10016 0.00000 -0.00009 0.00010 0.00001 2.10017 R17 2.69968 -0.00009 -0.00108 0.00044 -0.00065 2.69903 R18 2.09769 0.00003 0.00024 0.00007 0.00030 2.09800 R19 3.18081 0.00003 0.00028 0.00011 0.00038 3.18120 R20 2.77130 -0.00016 -0.00009 0.00007 -0.00003 2.77127 A1 2.09327 0.00000 0.00004 -0.00001 0.00003 2.09330 A2 2.09536 0.00001 0.00014 0.00004 0.00018 2.09554 A3 2.09456 -0.00001 -0.00018 -0.00003 -0.00021 2.09434 A4 2.11005 -0.00002 -0.00023 0.00007 -0.00017 2.10988 A5 2.08583 0.00000 0.00000 0.00009 0.00010 2.08593 A6 2.08729 0.00001 0.00022 -0.00015 0.00008 2.08736 A7 2.07652 0.00002 0.00027 -0.00007 0.00019 2.07671 A8 2.04299 -0.00005 -0.00037 -0.00006 -0.00039 2.04260 A9 2.16367 0.00003 0.00010 0.00014 0.00020 2.16387 A10 2.08974 0.00002 -0.00004 0.00003 0.00001 2.08975 A11 2.14148 0.00002 0.00036 -0.00001 0.00026 2.14174 A12 2.05184 -0.00003 -0.00030 -0.00001 -0.00024 2.05160 A13 2.10828 -0.00001 -0.00007 0.00000 -0.00008 2.10820 A14 2.08826 0.00000 0.00004 -0.00010 -0.00005 2.08820 A15 2.08665 0.00001 0.00003 0.00010 0.00014 2.08678 A16 2.08847 -0.00001 0.00004 -0.00002 0.00002 2.08849 A17 2.09683 -0.00001 -0.00018 -0.00003 -0.00022 2.09661 A18 2.09788 0.00001 0.00014 0.00006 0.00020 2.09808 A19 1.91525 0.00000 -0.00047 0.00038 -0.00008 1.91517 A20 2.03197 -0.00005 -0.00058 -0.00009 -0.00069 2.03128 A21 1.91215 -0.00003 -0.00080 -0.00018 -0.00099 1.91116 A22 1.86456 0.00006 0.00167 -0.00010 0.00159 1.86615 A23 1.84973 0.00002 0.00037 0.00016 0.00053 1.85026 A24 1.88119 0.00001 -0.00003 -0.00015 -0.00019 1.88099 A25 1.94005 0.00001 0.00047 -0.00016 0.00033 1.94039 A26 1.96070 -0.00005 -0.00021 -0.00010 -0.00043 1.96027 A27 1.96315 0.00003 0.00028 -0.00028 0.00005 1.96320 A28 1.90101 0.00003 0.00041 0.00025 0.00070 1.90171 A29 1.90510 -0.00001 -0.00093 0.00025 -0.00069 1.90441 A30 1.78720 0.00000 -0.00011 0.00009 0.00001 1.78721 A31 1.74493 0.00004 -0.00002 -0.00016 -0.00021 1.74473 A32 1.84968 -0.00002 -0.00020 -0.00008 -0.00029 1.84938 A33 1.90121 -0.00006 -0.00105 -0.00003 -0.00107 1.90014 A34 2.03982 0.00000 -0.00027 -0.00014 -0.00048 2.03934 D1 0.00275 0.00000 -0.00007 -0.00005 -0.00013 0.00263 D2 3.13905 0.00000 -0.00029 0.00003 -0.00027 3.13878 D3 -3.13712 0.00000 0.00009 -0.00021 -0.00012 -3.13724 D4 -0.00083 0.00000 -0.00013 -0.00013 -0.00026 -0.00109 D5 0.00237 0.00001 0.00075 0.00020 0.00094 0.00331 D6 -3.14030 0.00001 0.00059 0.00028 0.00087 -3.13942 D7 -3.14094 0.00001 0.00058 0.00036 0.00094 -3.14000 D8 -0.00042 0.00001 0.00043 0.00044 0.00087 0.00044 D9 -0.00702 -0.00001 -0.00108 -0.00030 -0.00138 -0.00840 D10 3.13908 -0.00001 -0.00160 -0.00072 -0.00232 3.13676 D11 3.13988 -0.00001 -0.00086 -0.00038 -0.00124 3.13863 D12 0.00279 -0.00002 -0.00138 -0.00080 -0.00218 0.00061 D13 0.00618 0.00001 0.00155 0.00051 0.00206 0.00824 D14 3.13124 0.00002 0.00241 0.00099 0.00342 3.13466 D15 -3.14025 0.00002 0.00210 0.00096 0.00307 -3.13718 D16 -0.01520 0.00003 0.00296 0.00144 0.00443 -0.01077 D17 1.06243 -0.00004 -0.00246 -0.00039 -0.00284 1.05958 D18 -3.10103 0.00000 -0.00102 -0.00028 -0.00129 -3.10232 D19 -0.96160 -0.00004 -0.00218 -0.00070 -0.00287 -0.96447 D20 -2.07441 -0.00005 -0.00301 -0.00083 -0.00383 -2.07825 D21 0.04532 -0.00001 -0.00157 -0.00072 -0.00228 0.04304 D22 2.18475 -0.00005 -0.00273 -0.00113 -0.00386 2.18089 D23 -0.00118 -0.00001 -0.00090 -0.00038 -0.00128 -0.00245 D24 3.13979 -0.00001 -0.00080 -0.00032 -0.00112 3.13867 D25 -3.12707 -0.00001 -0.00174 -0.00083 -0.00257 -3.12964 D26 0.01390 -0.00001 -0.00165 -0.00078 -0.00242 0.01148 D27 -1.63075 -0.00002 -0.00258 -0.00117 -0.00374 -1.63449 D28 0.50446 -0.00002 -0.00186 -0.00104 -0.00289 0.50157 D29 2.51012 -0.00004 -0.00195 -0.00117 -0.00313 2.50700 D30 1.49464 -0.00002 -0.00172 -0.00070 -0.00241 1.49223 D31 -2.65333 -0.00001 -0.00101 -0.00056 -0.00156 -2.65489 D32 -0.64767 -0.00003 -0.00109 -0.00070 -0.00180 -0.64946 D33 -0.00316 0.00000 -0.00026 0.00002 -0.00024 -0.00340 D34 3.13951 0.00000 -0.00011 -0.00007 -0.00017 3.13934 D35 3.13906 0.00000 -0.00036 -0.00004 -0.00040 3.13866 D36 -0.00146 0.00000 -0.00020 -0.00013 -0.00033 -0.00178 D37 -0.44909 -0.00001 -0.00038 -0.00026 -0.00064 -0.44974 D38 1.52563 -0.00007 -0.00159 -0.00039 -0.00198 1.52365 D39 1.69722 0.00000 -0.00007 0.00010 0.00004 1.69726 D40 -2.61124 -0.00006 -0.00127 -0.00003 -0.00131 -2.61254 D41 -2.60461 0.00006 0.00115 0.00017 0.00132 -2.60329 D42 -0.62989 0.00000 -0.00006 0.00004 -0.00002 -0.62991 D43 -1.05799 0.00002 -0.00036 -0.00007 -0.00039 -1.05838 D44 1.09919 0.00001 0.00041 -0.00016 0.00025 1.09943 D45 3.11501 0.00001 -0.00053 0.00026 -0.00024 3.11477 D46 0.97961 0.00005 0.00168 0.00063 0.00228 0.98189 D47 -0.95499 0.00007 0.00225 0.00081 0.00304 -0.95195 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.008807 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in Energy=-5.265627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.881806 -0.489738 1.188851 2 6 0 -3.501550 -0.514022 1.002910 3 6 0 -2.805514 0.642757 0.595227 4 6 0 -3.526605 1.825888 0.367289 5 6 0 -4.919510 1.841131 0.557389 6 6 0 -5.596048 0.694073 0.967228 7 1 0 -1.100498 -0.236725 -0.348236 8 1 0 -5.405215 -1.389755 1.507797 9 1 0 -2.952603 -1.437641 1.179766 10 6 0 -1.328755 0.521617 0.428547 11 6 0 -2.868944 3.108863 -0.060618 12 1 0 -5.477394 2.760951 0.382700 13 1 0 -6.674144 0.717051 1.113509 14 1 0 -2.627704 3.748130 0.815890 15 16 0 -0.437110 2.045339 -0.037944 16 8 0 -1.675709 2.882236 -0.812135 17 8 0 -0.118282 2.727354 1.220551 18 1 0 -3.492720 3.688732 -0.772815 19 1 0 -0.878873 0.140187 1.371120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392936 0.000000 3 C 2.438426 1.410251 0.000000 4 C 2.806004 2.424835 1.404183 0.000000 5 C 2.415184 2.784932 2.430332 1.405899 0.000000 6 C 1.400237 2.418199 2.815688 2.433830 1.393347 7 H 4.089614 2.769032 2.137917 3.263793 4.441001 8 H 1.088906 2.155402 3.423790 3.894906 3.402619 9 H 2.149518 1.088895 2.165958 3.411776 3.873812 10 C 3.771614 2.474567 1.491064 2.556447 3.827693 11 C 4.308446 3.828391 2.552613 1.503877 2.488754 12 H 3.401703 3.874800 3.416265 2.163368 1.089872 13 H 2.162057 3.404868 3.903900 3.419557 2.156750 14 H 4.814519 4.354827 3.118277 2.168935 2.992630 15 S 5.261840 4.126076 2.824443 3.123676 4.526370 16 O 5.064899 4.261766 2.876177 2.435719 3.671748 17 O 5.748204 4.690458 3.458004 3.627308 4.927166 18 H 4.820508 4.562501 3.409070 2.184301 2.686782 19 H 4.056291 2.728003 2.136944 3.295413 4.458936 6 7 8 9 10 6 C 0.000000 7 H 4.775646 0.000000 8 H 2.161243 4.827518 0.000000 9 H 3.402525 2.684638 2.474915 0.000000 10 C 4.304614 1.109313 4.629865 2.653282 0.000000 11 C 3.784808 3.795139 5.397236 4.713411 3.050459 12 H 2.151218 5.355142 4.301095 4.963674 4.714650 13 H 1.088218 5.840541 2.490838 4.300808 5.392639 14 H 4.261599 4.423417 5.881425 5.208664 3.499669 15 S 5.426871 2.396702 6.234682 4.465610 1.826026 16 O 4.829415 3.205306 6.127088 4.925389 2.689273 17 O 5.848447 3.494511 6.707068 5.038077 2.637762 18 H 4.052126 4.616514 5.886413 5.512168 4.019530 19 H 4.766724 1.774081 4.779872 2.612760 1.111902 11 12 13 14 15 11 C 0.000000 12 H 2.668630 0.000000 13 H 4.645308 2.478674 0.000000 14 H 1.111362 3.046787 5.064553 0.000000 15 S 2.654320 5.108181 6.480030 2.902970 0.000000 16 O 1.428267 3.986872 5.777585 2.075219 1.683418 17 O 3.058281 5.424317 6.857996 2.739149 1.466495 18 H 1.110211 2.476878 4.744530 1.809907 3.546481 19 H 3.850102 5.384402 5.829606 4.047708 2.410440 16 17 18 19 16 O 0.000000 17 O 2.565420 0.000000 18 H 1.988344 4.035416 0.000000 19 H 3.594493 2.700852 4.901104 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 -3.014043 -0.859020 0.059394 2 6 0 -1.760900 -1.450509 -0.082180 3 6 0 -0.588848 -0.666581 -0.105890 4 6 0 -0.701038 0.728671 0.005524 5 6 0 -1.969940 1.317012 0.147987 6 6 0 -3.120836 0.532155 0.177252 7 1 0 0.717088 -1.945888 -1.214310 8 1 0 -3.910016 -1.477502 0.080082 9 1 0 -1.685637 -2.533192 -0.170629 10 6 0 0.706875 -1.389207 -0.254843 11 6 0 0.492838 1.643144 -0.001197 12 1 0 -2.055130 2.399889 0.237096 13 1 0 -4.098133 0.997334 0.290022 14 1 0 0.836410 1.862418 1.032728 15 16 0 2.216946 -0.363141 -0.219566 16 8 0 1.584343 1.104497 -0.748475 17 8 0 2.586778 -0.238327 1.194030 18 1 0 0.292112 2.599518 -0.528101 19 1 0 0.798561 -2.155673 0.545439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2683897 0.7096763 0.5887221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0856019761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000469 0.000069 0.000078 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.778884958605E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 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 0.000026437 0.000006189 -0.000002669 2 6 -0.000037004 -0.000013980 -0.000000310 3 6 0.000023305 0.000004883 -0.000021803 4 6 -0.000015659 -0.000002833 0.000037255 5 6 -0.000022874 -0.000013043 0.000018793 6 6 0.000016254 0.000012647 -0.000008779 7 1 0.000004051 0.000030132 0.000037512 8 1 0.000000407 -0.000004587 -0.000003797 9 1 0.000000503 0.000003115 -0.000004459 10 6 0.000056620 0.000027345 -0.000078249 11 6 -0.000148405 0.000091968 0.000049488 12 1 0.000008727 -0.000000958 0.000004943 13 1 -0.000000307 0.000002937 0.000003922 14 1 0.000019891 -0.000007383 0.000005668 15 16 -0.000001072 -0.000108000 0.000110199 16 8 0.000080062 0.000008808 -0.000072637 17 8 -0.000026099 -0.000014405 -0.000055626 18 1 0.000020956 -0.000042045 -0.000020142 19 1 -0.000005796 0.000019212 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148405 RMS 0.000040851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116036 RMS 0.000020996 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.87D-06 DEPred=-5.27D-07 R= 3.56D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 3.1752D+00 4.3179D-02 Trust test= 3.56D+00 RLast= 1.44D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00395 0.00871 0.01834 0.01883 0.02018 Eigenvalues --- 0.02033 0.02124 0.02154 0.02198 0.02290 Eigenvalues --- 0.03396 0.05241 0.06418 0.06873 0.07444 Eigenvalues --- 0.08736 0.11906 0.12152 0.12522 0.12941 Eigenvalues --- 0.13762 0.15809 0.15999 0.16000 0.16043 Eigenvalues --- 0.20141 0.20867 0.22000 0.22560 0.24171 Eigenvalues --- 0.24678 0.25664 0.33370 0.33654 0.33686 Eigenvalues --- 0.33765 0.34049 0.36745 0.37155 0.37724 Eigenvalues --- 0.38692 0.39868 0.40356 0.40975 0.42630 Eigenvalues --- 0.43964 0.47386 0.48456 0.54445 0.59095 Eigenvalues --- 0.64530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.74105373D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43064 -0.61850 0.20402 -0.01408 -0.00208 Iteration 1 RMS(Cart)= 0.00125047 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 -0.00003 -0.00002 -0.00009 -0.00011 2.63215 R2 2.64607 0.00000 0.00008 0.00001 0.00010 2.64616 R3 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R4 2.66499 0.00001 0.00009 0.00004 0.00012 2.66511 R5 2.05771 0.00000 -0.00004 0.00002 -0.00002 2.05769 R6 2.65352 0.00002 -0.00017 0.00008 -0.00009 2.65343 R7 2.81770 0.00001 0.00016 -0.00007 0.00009 2.81779 R8 2.65676 0.00000 0.00014 -0.00002 0.00012 2.65688 R9 2.84192 0.00002 -0.00004 0.00007 0.00004 2.84195 R10 2.63304 -0.00002 -0.00004 -0.00007 -0.00011 2.63293 R11 2.05956 -0.00001 -0.00001 -0.00001 -0.00002 2.05954 R12 2.05643 0.00000 0.00001 0.00000 0.00001 2.05644 R13 2.09630 -0.00005 -0.00017 -0.00007 -0.00024 2.09605 R14 3.45069 -0.00011 -0.00056 0.00009 -0.00047 3.45022 R15 2.10119 -0.00001 0.00007 -0.00002 0.00005 2.10125 R16 2.10017 0.00000 0.00003 -0.00002 0.00001 2.10018 R17 2.69903 0.00012 -0.00007 0.00016 0.00009 2.69912 R18 2.09800 -0.00002 0.00007 -0.00006 0.00001 2.09800 R19 3.18120 0.00004 0.00005 0.00005 0.00009 3.18129 R20 2.77127 -0.00006 -0.00006 -0.00003 -0.00009 2.77119 A1 2.09330 0.00001 0.00001 0.00000 0.00001 2.09331 A2 2.09554 -0.00001 0.00004 -0.00001 0.00003 2.09557 A3 2.09434 0.00000 -0.00005 0.00001 -0.00004 2.09430 A4 2.10988 0.00000 -0.00005 0.00003 -0.00002 2.10986 A5 2.08593 0.00000 0.00001 0.00004 0.00005 2.08598 A6 2.08736 0.00000 0.00004 -0.00007 -0.00003 2.08734 A7 2.07671 -0.00001 0.00006 -0.00004 0.00002 2.07673 A8 2.04260 -0.00001 -0.00017 0.00002 -0.00015 2.04245 A9 2.16387 0.00002 0.00010 0.00003 0.00013 2.16400 A10 2.08975 0.00000 -0.00001 -0.00001 -0.00002 2.08973 A11 2.14174 -0.00001 0.00014 0.00003 0.00017 2.14191 A12 2.05160 0.00001 -0.00013 -0.00002 -0.00014 2.05146 A13 2.10820 0.00000 -0.00002 0.00001 -0.00001 2.10819 A14 2.08820 0.00000 -0.00001 -0.00006 -0.00008 2.08813 A15 2.08678 0.00001 0.00003 0.00005 0.00008 2.08686 A16 2.08849 0.00000 0.00000 0.00002 0.00002 2.08851 A17 2.09661 0.00000 -0.00005 0.00000 -0.00005 2.09656 A18 2.09808 0.00000 0.00005 -0.00001 0.00004 2.09812 A19 1.91517 0.00002 -0.00004 0.00028 0.00023 1.91540 A20 2.03128 0.00001 -0.00018 -0.00004 -0.00021 2.03106 A21 1.91116 -0.00002 -0.00036 -0.00005 -0.00040 1.91076 A22 1.86615 -0.00001 0.00056 -0.00014 0.00042 1.86657 A23 1.85026 0.00000 0.00013 0.00002 0.00016 1.85041 A24 1.88099 0.00000 -0.00007 -0.00008 -0.00015 1.88085 A25 1.94039 0.00001 0.00005 0.00012 0.00017 1.94056 A26 1.96027 -0.00003 0.00000 0.00003 0.00003 1.96030 A27 1.96320 0.00000 -0.00002 -0.00009 -0.00011 1.96308 A28 1.90171 -0.00001 0.00010 -0.00021 -0.00011 1.90160 A29 1.90441 0.00002 -0.00012 0.00034 0.00022 1.90463 A30 1.78721 0.00000 -0.00001 -0.00021 -0.00022 1.78699 A31 1.74473 0.00001 0.00012 -0.00005 0.00008 1.74480 A32 1.84938 0.00001 -0.00007 0.00010 0.00002 1.84941 A33 1.90014 -0.00002 -0.00052 0.00017 -0.00034 1.89980 A34 2.03934 -0.00002 0.00013 -0.00007 0.00007 2.03941 D1 0.00263 0.00000 -0.00004 -0.00010 -0.00014 0.00248 D2 3.13878 0.00000 -0.00007 -0.00016 -0.00024 3.13854 D3 -3.13724 0.00000 -0.00007 0.00000 -0.00007 -3.13731 D4 -0.00109 0.00000 -0.00010 -0.00006 -0.00016 -0.00125 D5 0.00331 0.00000 0.00029 0.00024 0.00054 0.00385 D6 -3.13942 0.00000 0.00028 0.00021 0.00048 -3.13894 D7 -3.14000 0.00000 0.00032 0.00014 0.00046 -3.13954 D8 0.00044 0.00000 0.00030 0.00010 0.00041 0.00085 D9 -0.00840 0.00000 -0.00044 -0.00018 -0.00062 -0.00902 D10 3.13676 -0.00001 -0.00071 -0.00051 -0.00122 3.13554 D11 3.13863 0.00000 -0.00041 -0.00012 -0.00053 3.13810 D12 0.00061 -0.00001 -0.00069 -0.00044 -0.00113 -0.00052 D13 0.00824 0.00000 0.00067 0.00032 0.00099 0.00923 D14 3.13466 0.00001 0.00119 0.00050 0.00169 3.13634 D15 -3.13718 0.00001 0.00096 0.00067 0.00164 -3.13554 D16 -0.01077 0.00001 0.00148 0.00085 0.00233 -0.00844 D17 1.05958 -0.00001 -0.00100 0.00000 -0.00100 1.05858 D18 -3.10232 0.00000 -0.00042 0.00000 -0.00042 -3.10273 D19 -0.96447 -0.00001 -0.00093 -0.00016 -0.00110 -0.96557 D20 -2.07825 -0.00001 -0.00129 -0.00034 -0.00164 -2.07988 D21 0.04304 -0.00001 -0.00071 -0.00034 -0.00105 0.04199 D22 2.18089 -0.00002 -0.00122 -0.00051 -0.00173 2.17916 D23 -0.00245 0.00000 -0.00043 -0.00019 -0.00061 -0.00307 D24 3.13867 0.00000 -0.00035 -0.00026 -0.00061 3.13806 D25 -3.12964 -0.00001 -0.00092 -0.00035 -0.00128 -3.13092 D26 0.01148 -0.00001 -0.00084 -0.00043 -0.00127 0.01021 D27 -1.63449 0.00001 -0.00158 -0.00058 -0.00215 -1.63665 D28 0.50157 -0.00002 -0.00142 -0.00073 -0.00215 0.49942 D29 2.50700 -0.00003 -0.00145 -0.00104 -0.00248 2.50451 D30 1.49223 0.00001 -0.00107 -0.00040 -0.00147 1.49076 D31 -2.65489 -0.00001 -0.00091 -0.00056 -0.00146 -2.65636 D32 -0.64946 -0.00003 -0.00094 -0.00087 -0.00180 -0.65127 D33 -0.00340 0.00000 -0.00006 -0.00010 -0.00016 -0.00356 D34 3.13934 0.00000 -0.00004 -0.00006 -0.00010 3.13923 D35 3.13866 0.00000 -0.00014 -0.00003 -0.00017 3.13850 D36 -0.00178 0.00000 -0.00012 0.00001 -0.00011 -0.00190 D37 -0.44974 -0.00002 0.00001 -0.00019 -0.00018 -0.44992 D38 1.52365 -0.00002 -0.00052 0.00001 -0.00051 1.52313 D39 1.69726 0.00001 0.00027 0.00004 0.00031 1.69757 D40 -2.61254 0.00000 -0.00026 0.00024 -0.00003 -2.61257 D41 -2.60329 0.00000 0.00066 -0.00004 0.00062 -2.60267 D42 -0.62991 -0.00001 0.00013 0.00016 0.00029 -0.62962 D43 -1.05838 0.00001 0.00068 0.00016 0.00084 -1.05754 D44 1.09943 0.00000 0.00081 0.00019 0.00100 1.10044 D45 3.11477 0.00002 0.00071 0.00038 0.00110 3.11587 D46 0.98189 0.00001 0.00012 0.00026 0.00038 0.98227 D47 -0.95195 0.00000 0.00031 0.00012 0.00043 -0.95152 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004470 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-2.307033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.881748 -0.489890 1.188195 2 6 0 -3.501637 -0.514373 1.001654 3 6 0 -2.805454 0.642673 0.594751 4 6 0 -3.526396 1.825974 0.367517 5 6 0 -4.919215 1.841513 0.558681 6 6 0 -5.595771 0.694409 0.968158 7 1 0 -1.099602 -0.237186 -0.347103 8 1 0 -5.405309 -1.390067 1.506451 9 1 0 -2.952815 -1.438251 1.177472 10 6 0 -1.328552 0.521528 0.428928 11 6 0 -2.869064 3.108747 -0.061567 12 1 0 -5.476867 2.761666 0.385065 13 1 0 -6.673739 0.717598 1.115369 14 1 0 -2.628415 3.749255 0.814202 15 16 0 -0.437106 2.045205 -0.037115 16 8 0 -1.675353 2.881790 -0.812315 17 8 0 -0.119717 2.727721 1.221418 18 1 0 -3.492701 3.687291 -0.774970 19 1 0 -0.879525 0.140824 1.372236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392876 0.000000 3 C 2.438416 1.410317 0.000000 4 C 2.806014 2.424864 1.404135 0.000000 5 C 2.415188 2.784951 2.430331 1.405963 0.000000 6 C 1.400288 2.418196 2.815667 2.433829 1.393287 7 H 4.089698 2.768709 2.138030 3.264451 4.441946 8 H 1.088909 2.155372 3.423810 3.894921 3.402597 9 H 2.149485 1.088884 2.165992 3.411772 3.873821 10 C 3.771558 2.474551 1.491111 2.556535 3.827801 11 C 4.308479 3.828522 2.552709 1.503896 2.488716 12 H 3.401734 3.874809 3.416219 2.163369 1.089862 13 H 2.162073 3.404837 3.903881 3.419583 2.156720 14 H 4.815364 4.356165 3.119352 2.169079 2.992078 15 S 5.261457 4.125751 2.824078 3.123379 4.526120 16 O 5.064705 4.261422 2.875867 2.435798 3.672118 17 O 5.747265 4.690080 3.457357 3.625983 4.925420 18 H 4.819990 4.561847 3.408540 2.184242 2.687091 19 H 4.055793 2.728018 2.136711 3.294710 4.457949 6 7 8 9 10 6 C 0.000000 7 H 4.776329 0.000000 8 H 2.161267 4.827413 0.000000 9 H 3.402538 2.683521 2.474930 0.000000 10 C 4.304627 1.109184 4.629816 2.653164 0.000000 11 C 3.784745 3.795760 5.397272 4.713536 3.050814 12 H 2.151206 5.356270 4.301106 4.963673 4.714728 13 H 1.088221 5.841356 2.490805 4.300793 5.392649 14 H 4.261571 4.424660 5.882430 5.210319 3.500901 15 S 5.426513 2.396727 6.234318 4.465252 1.825777 16 O 4.829534 3.205608 6.126827 4.924826 2.689199 17 O 5.846850 3.494440 6.706333 5.038224 2.637539 18 H 4.052005 4.616440 5.885789 5.511323 4.019324 19 H 4.765785 1.774107 4.779577 2.613416 1.111931 11 12 13 14 15 11 C 0.000000 12 H 2.668442 0.000000 13 H 4.645247 2.478721 0.000000 14 H 1.111365 3.045188 5.064216 0.000000 15 S 2.654456 5.107909 6.479687 2.903509 0.000000 16 O 1.428313 3.987438 5.777850 2.075182 1.683468 17 O 3.057800 5.422148 6.856168 2.739146 1.466449 18 H 1.110216 2.477777 4.744624 1.810054 3.546482 19 H 3.850016 5.383202 5.828512 4.048554 2.410118 16 17 18 19 16 O 0.000000 17 O 2.565114 0.000000 18 H 1.988211 4.035264 0.000000 19 H 3.594231 2.700387 4.900674 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 -3.013908 -0.858836 0.058991 2 6 0 -1.760908 -1.450368 -0.083088 3 6 0 -0.588712 -0.666522 -0.106277 4 6 0 -0.700757 0.728671 0.005422 5 6 0 -1.969601 1.317050 0.148861 6 6 0 -3.120499 0.532302 0.178071 7 1 0 0.717460 -1.947335 -1.212895 8 1 0 -3.909995 -1.477175 0.079208 9 1 0 -1.685742 -2.532988 -0.172263 10 6 0 0.706967 -1.389527 -0.254235 11 6 0 0.492960 1.643371 -0.002842 12 1 0 -2.054573 2.399869 0.238756 13 1 0 -4.097720 0.997441 0.291692 14 1 0 0.836698 1.864481 1.030641 15 16 0 2.216807 -0.363564 -0.218950 16 8 0 1.584576 1.103756 -0.749347 17 8 0 2.585626 -0.237244 1.194728 18 1 0 0.292005 2.598687 -0.531584 19 1 0 0.798086 -2.154917 0.547179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2680184 0.7097943 0.5888390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925855798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000030 0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.778888058434E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9977 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 -0.000001712 0.000013203 -0.000000186 2 6 -0.000013699 0.000016433 -0.000001054 3 6 0.000022561 -0.000027802 -0.000002503 4 6 -0.000030938 0.000004136 0.000006840 5 6 0.000010455 -0.000003595 0.000006750 6 6 0.000008143 -0.000012810 -0.000000608 7 1 0.000016231 0.000002872 0.000000097 8 1 0.000000465 -0.000002627 -0.000002029 9 1 0.000003279 -0.000000039 -0.000002271 10 6 -0.000027272 0.000029362 -0.000011515 11 6 -0.000101564 0.000071161 0.000051221 12 1 0.000002344 0.000000636 0.000000650 13 1 -0.000000643 0.000002329 0.000000816 14 1 0.000012488 -0.000015963 -0.000000479 15 16 0.000012587 -0.000038341 0.000029457 16 8 0.000065657 -0.000005053 -0.000067867 17 8 0.000004517 0.000006250 -0.000000326 18 1 0.000009793 -0.000033444 -0.000005794 19 1 0.000007308 -0.000006708 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101564 RMS 0.000025358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094957 RMS 0.000012162 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -3.10D-07 DEPred=-2.31D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.61D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00789 0.01835 0.01876 0.02018 Eigenvalues --- 0.02032 0.02125 0.02154 0.02198 0.02290 Eigenvalues --- 0.03392 0.05339 0.06173 0.06548 0.06948 Eigenvalues --- 0.08787 0.11971 0.12146 0.12539 0.12928 Eigenvalues --- 0.13855 0.15776 0.16000 0.16003 0.16021 Eigenvalues --- 0.20159 0.20815 0.22000 0.22643 0.24094 Eigenvalues --- 0.24773 0.25609 0.33328 0.33655 0.33684 Eigenvalues --- 0.33759 0.33994 0.36551 0.36876 0.37536 Eigenvalues --- 0.38635 0.39884 0.40219 0.40930 0.42641 Eigenvalues --- 0.43227 0.45549 0.48452 0.55168 0.57612 Eigenvalues --- 0.64027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.77311299D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72675 -0.97009 0.30650 -0.07230 0.00914 Iteration 1 RMS(Cart)= 0.00043557 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 -0.00001 -0.00006 0.00004 -0.00002 2.63214 R2 2.64616 -0.00001 0.00000 -0.00002 -0.00002 2.64614 R3 2.05774 0.00000 0.00001 0.00000 0.00001 2.05775 R4 2.66511 -0.00001 0.00003 -0.00003 0.00000 2.66511 R5 2.05769 0.00000 0.00000 0.00000 0.00001 2.05770 R6 2.65343 0.00001 0.00005 -0.00003 0.00002 2.65345 R7 2.81779 0.00000 -0.00003 0.00001 -0.00002 2.81777 R8 2.65688 -0.00001 0.00000 0.00000 -0.00001 2.65688 R9 2.84195 0.00001 0.00005 -0.00003 0.00002 2.84197 R10 2.63293 0.00000 -0.00005 0.00003 -0.00001 2.63292 R11 2.05954 0.00000 -0.00001 0.00001 0.00000 2.05954 R12 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R13 2.09605 0.00000 -0.00008 0.00005 -0.00004 2.09602 R14 3.45022 -0.00002 -0.00007 -0.00005 -0.00012 3.45010 R15 2.10125 0.00000 -0.00001 0.00004 0.00003 2.10128 R16 2.10018 -0.00001 0.00000 -0.00003 -0.00004 2.10014 R17 2.69912 0.00009 0.00017 0.00011 0.00028 2.69940 R18 2.09800 -0.00002 -0.00006 -0.00002 -0.00008 2.09792 R19 3.18129 0.00003 -0.00001 0.00007 0.00005 3.18135 R20 2.77119 0.00000 -0.00005 0.00004 -0.00001 2.77118 A1 2.09331 0.00000 0.00000 -0.00001 -0.00001 2.09330 A2 2.09557 0.00000 -0.00001 0.00001 0.00000 2.09557 A3 2.09430 0.00000 0.00001 0.00000 0.00001 2.09431 A4 2.10986 0.00001 0.00002 0.00002 0.00004 2.10990 A5 2.08598 0.00000 0.00002 0.00000 0.00002 2.08600 A6 2.08734 -0.00001 -0.00004 -0.00002 -0.00006 2.08728 A7 2.07673 -0.00001 -0.00003 -0.00002 -0.00005 2.07668 A8 2.04245 0.00000 -0.00001 0.00003 0.00002 2.04247 A9 2.16400 0.00001 0.00004 -0.00001 0.00003 2.16403 A10 2.08973 0.00000 -0.00001 0.00002 0.00001 2.08974 A11 2.14191 -0.00001 0.00005 -0.00002 0.00003 2.14194 A12 2.05146 0.00000 -0.00003 0.00000 -0.00004 2.05142 A13 2.10819 0.00000 0.00001 0.00001 0.00002 2.10821 A14 2.08813 0.00000 -0.00004 0.00000 -0.00004 2.08809 A15 2.08686 0.00000 0.00003 -0.00001 0.00002 2.08689 A16 2.08851 0.00000 0.00001 -0.00002 -0.00001 2.08850 A17 2.09656 0.00000 0.00001 0.00001 0.00002 2.09658 A18 2.09812 0.00000 -0.00001 0.00001 0.00000 2.09811 A19 1.91540 0.00001 0.00019 0.00001 0.00020 1.91560 A20 2.03106 0.00002 -0.00003 0.00004 0.00001 2.03107 A21 1.91076 -0.00001 -0.00007 0.00000 -0.00007 1.91069 A22 1.86657 -0.00002 -0.00004 -0.00003 -0.00007 1.86650 A23 1.85041 0.00000 0.00002 -0.00006 -0.00005 1.85037 A24 1.88085 0.00000 -0.00007 0.00004 -0.00003 1.88082 A25 1.94056 0.00000 0.00007 -0.00002 0.00005 1.94061 A26 1.96030 -0.00001 0.00005 -0.00007 -0.00002 1.96027 A27 1.96308 -0.00001 -0.00007 -0.00009 -0.00015 1.96293 A28 1.90160 0.00000 -0.00019 0.00006 -0.00013 1.90147 A29 1.90463 0.00002 0.00029 0.00011 0.00040 1.90502 A30 1.78699 0.00000 -0.00017 0.00003 -0.00014 1.78685 A31 1.74480 -0.00001 0.00004 -0.00010 -0.00006 1.74474 A32 1.84941 0.00001 0.00007 0.00003 0.00011 1.84951 A33 1.89980 0.00000 0.00002 -0.00004 -0.00002 1.89977 A34 2.03941 -0.00001 0.00004 -0.00008 -0.00004 2.03937 D1 0.00248 0.00000 -0.00008 0.00001 -0.00007 0.00241 D2 3.13854 0.00000 -0.00012 0.00008 -0.00004 3.13850 D3 -3.13731 0.00000 -0.00001 -0.00009 -0.00010 -3.13741 D4 -0.00125 0.00000 -0.00006 -0.00002 -0.00007 -0.00132 D5 0.00385 0.00000 0.00019 -0.00004 0.00016 0.00401 D6 -3.13894 0.00000 0.00017 -0.00001 0.00016 -3.13878 D7 -3.13954 0.00000 0.00013 0.00006 0.00019 -3.13935 D8 0.00085 0.00000 0.00011 0.00008 0.00019 0.00104 D9 -0.00902 0.00000 -0.00016 -0.00002 -0.00018 -0.00920 D10 3.13554 0.00000 -0.00040 -0.00002 -0.00042 3.13511 D11 3.13810 0.00000 -0.00012 -0.00009 -0.00021 3.13789 D12 -0.00052 0.00000 -0.00036 -0.00009 -0.00045 -0.00098 D13 0.00923 0.00000 0.00028 0.00006 0.00034 0.00958 D14 3.13634 0.00000 0.00047 0.00008 0.00055 3.13690 D15 -3.13554 0.00000 0.00054 0.00006 0.00060 -3.13494 D16 -0.00844 0.00001 0.00073 0.00008 0.00081 -0.00762 D17 1.05858 0.00000 -0.00011 -0.00005 -0.00017 1.05841 D18 -3.10273 0.00000 -0.00004 -0.00006 -0.00009 -3.10283 D19 -0.96557 0.00000 -0.00020 0.00002 -0.00018 -0.96575 D20 -2.07988 0.00000 -0.00037 -0.00006 -0.00042 -2.08031 D21 0.04199 0.00000 -0.00029 -0.00006 -0.00035 0.04164 D22 2.17916 0.00000 -0.00046 0.00002 -0.00044 2.17872 D23 -0.00307 0.00000 -0.00017 -0.00009 -0.00026 -0.00332 D24 3.13806 0.00000 -0.00021 0.00001 -0.00020 3.13787 D25 -3.13092 0.00000 -0.00035 -0.00011 -0.00046 -3.13138 D26 0.01021 0.00000 -0.00039 -0.00001 -0.00040 0.00982 D27 -1.63665 0.00001 -0.00061 0.00005 -0.00056 -1.63721 D28 0.49942 -0.00001 -0.00076 0.00006 -0.00071 0.49871 D29 2.50451 -0.00001 -0.00099 -0.00001 -0.00100 2.50351 D30 1.49076 0.00001 -0.00042 0.00007 -0.00035 1.49041 D31 -2.65636 0.00000 -0.00058 0.00008 -0.00050 -2.65686 D32 -0.65127 -0.00001 -0.00080 0.00001 -0.00079 -0.65206 D33 -0.00356 0.00000 -0.00007 0.00008 0.00001 -0.00355 D34 3.13923 0.00000 -0.00004 0.00005 0.00001 3.13924 D35 3.13850 0.00000 -0.00003 -0.00002 -0.00006 3.13844 D36 -0.00190 0.00000 -0.00001 -0.00005 -0.00006 -0.00195 D37 -0.44992 -0.00001 -0.00008 -0.00008 -0.00016 -0.45007 D38 1.52313 -0.00001 -0.00002 -0.00015 -0.00017 1.52296 D39 1.69757 0.00000 0.00012 -0.00006 0.00006 1.69762 D40 -2.61257 0.00001 0.00018 -0.00014 0.00004 -2.61253 D41 -2.60267 -0.00001 0.00009 -0.00013 -0.00005 -2.60271 D42 -0.62962 -0.00001 0.00014 -0.00021 -0.00006 -0.62968 D43 -1.05754 0.00000 0.00039 -0.00023 0.00015 -1.05739 D44 1.10044 -0.00001 0.00038 -0.00027 0.00011 1.10055 D45 3.11587 0.00001 0.00055 -0.00011 0.00044 3.11631 D46 0.98227 0.00000 0.00003 0.00021 0.00024 0.98251 D47 -0.95152 -0.00001 -0.00008 0.00023 0.00015 -0.95137 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-3.626797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4003 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4103 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0889 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4041 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4911 -DE/DX = 0.0 ! ! R8 R(4,5) 1.406 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5039 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0882 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1092 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8258 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1114 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4283 -DE/DX = 0.0001 ! ! R18 R(11,18) 1.1102 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6835 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4664 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9378 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0674 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9947 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.886 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5177 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.5956 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9878 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.0239 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.988 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7326 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7226 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.5399 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7907 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6408 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5685 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6627 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.124 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.2133 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.7445 -DE/DX = 0.0 ! ! A20 A(3,10,15) 116.3714 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.4784 -DE/DX = 0.0 ! ! A22 A(7,10,15) 106.9463 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.021 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.7646 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.1861 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.3167 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.4765 -DE/DX = 0.0 ! ! A28 A(14,11,16) 108.9536 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.1271 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.387 -DE/DX = 0.0 ! ! A31 A(10,15,16) 99.9697 -DE/DX = 0.0 ! ! A32 A(10,15,17) 105.9632 -DE/DX = 0.0 ! ! A33 A(16,15,17) 108.8504 -DE/DX = 0.0 ! ! A34 A(11,16,15) 116.8495 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1421 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8253 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.7547 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0715 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2204 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8481 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8827 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0487 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5169 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.653 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8001 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.03 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5291 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.6992 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.6535 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.4833 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 60.6522 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -177.7736 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -55.3229 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -119.1685 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 2.4057 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 124.8564 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1756 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.7978 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.3882 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.5852 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -93.7731 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 28.6147 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 143.4979 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 85.4142 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -152.198 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -37.3148 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2039 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8648 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8227 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1087 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -25.7783 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 87.269 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 97.2634 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -149.6893 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -149.1219 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -36.0745 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -60.5928 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 63.0504 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 178.5262 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 56.2797 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -54.5183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.881748 -0.489890 1.188195 2 6 0 -3.501637 -0.514373 1.001654 3 6 0 -2.805454 0.642673 0.594751 4 6 0 -3.526396 1.825974 0.367517 5 6 0 -4.919215 1.841513 0.558681 6 6 0 -5.595771 0.694409 0.968158 7 1 0 -1.099602 -0.237186 -0.347103 8 1 0 -5.405309 -1.390067 1.506451 9 1 0 -2.952815 -1.438251 1.177472 10 6 0 -1.328552 0.521528 0.428928 11 6 0 -2.869064 3.108747 -0.061567 12 1 0 -5.476867 2.761666 0.385065 13 1 0 -6.673739 0.717598 1.115369 14 1 0 -2.628415 3.749255 0.814202 15 16 0 -0.437106 2.045205 -0.037115 16 8 0 -1.675353 2.881790 -0.812315 17 8 0 -0.119717 2.727721 1.221418 18 1 0 -3.492701 3.687291 -0.774970 19 1 0 -0.879525 0.140824 1.372236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392876 0.000000 3 C 2.438416 1.410317 0.000000 4 C 2.806014 2.424864 1.404135 0.000000 5 C 2.415188 2.784951 2.430331 1.405963 0.000000 6 C 1.400288 2.418196 2.815667 2.433829 1.393287 7 H 4.089698 2.768709 2.138030 3.264451 4.441946 8 H 1.088909 2.155372 3.423810 3.894921 3.402597 9 H 2.149485 1.088884 2.165992 3.411772 3.873821 10 C 3.771558 2.474551 1.491111 2.556535 3.827801 11 C 4.308479 3.828522 2.552709 1.503896 2.488716 12 H 3.401734 3.874809 3.416219 2.163369 1.089862 13 H 2.162073 3.404837 3.903881 3.419583 2.156720 14 H 4.815364 4.356165 3.119352 2.169079 2.992078 15 S 5.261457 4.125751 2.824078 3.123379 4.526120 16 O 5.064705 4.261422 2.875867 2.435798 3.672118 17 O 5.747265 4.690080 3.457357 3.625983 4.925420 18 H 4.819990 4.561847 3.408540 2.184242 2.687091 19 H 4.055793 2.728018 2.136711 3.294710 4.457949 6 7 8 9 10 6 C 0.000000 7 H 4.776329 0.000000 8 H 2.161267 4.827413 0.000000 9 H 3.402538 2.683521 2.474930 0.000000 10 C 4.304627 1.109184 4.629816 2.653164 0.000000 11 C 3.784745 3.795760 5.397272 4.713536 3.050814 12 H 2.151206 5.356270 4.301106 4.963673 4.714728 13 H 1.088221 5.841356 2.490805 4.300793 5.392649 14 H 4.261571 4.424660 5.882430 5.210319 3.500901 15 S 5.426513 2.396727 6.234318 4.465252 1.825777 16 O 4.829534 3.205608 6.126827 4.924826 2.689199 17 O 5.846850 3.494440 6.706333 5.038224 2.637539 18 H 4.052005 4.616440 5.885789 5.511323 4.019324 19 H 4.765785 1.774107 4.779577 2.613416 1.111931 11 12 13 14 15 11 C 0.000000 12 H 2.668442 0.000000 13 H 4.645247 2.478721 0.000000 14 H 1.111365 3.045188 5.064216 0.000000 15 S 2.654456 5.107909 6.479687 2.903509 0.000000 16 O 1.428313 3.987438 5.777850 2.075182 1.683468 17 O 3.057800 5.422148 6.856168 2.739146 1.466449 18 H 1.110216 2.477777 4.744624 1.810054 3.546482 19 H 3.850016 5.383202 5.828512 4.048554 2.410118 16 17 18 19 16 O 0.000000 17 O 2.565114 0.000000 18 H 1.988211 4.035264 0.000000 19 H 3.594231 2.700387 4.900674 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 -3.013908 -0.858836 0.058991 2 6 0 -1.760908 -1.450368 -0.083088 3 6 0 -0.588712 -0.666522 -0.106277 4 6 0 -0.700757 0.728671 0.005422 5 6 0 -1.969601 1.317050 0.148861 6 6 0 -3.120499 0.532302 0.178071 7 1 0 0.717460 -1.947335 -1.212895 8 1 0 -3.909995 -1.477175 0.079208 9 1 0 -1.685742 -2.532988 -0.172263 10 6 0 0.706967 -1.389527 -0.254235 11 6 0 0.492960 1.643371 -0.002842 12 1 0 -2.054573 2.399869 0.238756 13 1 0 -4.097720 0.997441 0.291692 14 1 0 0.836698 1.864481 1.030641 15 16 0 2.216807 -0.363564 -0.218950 16 8 0 1.584576 1.103756 -0.749347 17 8 0 2.585626 -0.237244 1.194728 18 1 0 0.292005 2.598687 -0.531584 19 1 0 0.798086 -2.154917 0.547179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2680184 0.7097943 0.5888390 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10545 -1.06703 -1.00372 -0.98155 Alpha occ. eigenvalues -- -0.91882 -0.86339 -0.81012 -0.78618 -0.70912 Alpha occ. eigenvalues -- -0.65110 -0.61796 -0.59453 -0.58675 -0.56952 Alpha occ. eigenvalues -- -0.54447 -0.53784 -0.52709 -0.51726 -0.48877 Alpha occ. eigenvalues -- -0.47383 -0.46763 -0.45238 -0.44759 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.36029 -0.34966 -0.33044 Alpha virt. eigenvalues -- 0.00206 0.00483 0.01045 0.02649 0.04727 Alpha virt. eigenvalues -- 0.08803 0.11064 0.12388 0.13605 0.16080 Alpha virt. eigenvalues -- 0.16939 0.17337 0.17697 0.17809 0.18344 Alpha virt. eigenvalues -- 0.19281 0.19919 0.20192 0.20623 0.20799 Alpha virt. eigenvalues -- 0.20910 0.21499 0.21889 0.22125 0.22497 Alpha virt. eigenvalues -- 0.22744 0.23263 0.26458 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10545 -1.06703 -1.00372 -0.98155 1 1 C 1S 0.02303 0.32832 -0.17127 -0.10039 0.39025 2 1PX 0.01519 0.10732 -0.03884 0.05815 0.02778 3 1PY 0.00521 0.07051 -0.02697 -0.11200 0.00573 4 1PZ -0.00061 -0.00268 0.00060 -0.01330 -0.00188 5 2 C 1S 0.05159 0.34119 -0.15071 0.22128 0.24050 6 1PX 0.02608 0.00054 0.02480 0.15520 -0.14181 7 1PY 0.01958 0.12827 -0.03714 -0.01115 0.01144 8 1PZ 0.00027 0.00982 -0.00607 -0.01281 0.01080 9 3 C 1S 0.14889 0.36405 -0.04868 0.38634 -0.12634 10 1PX 0.05006 -0.10703 0.06630 0.08294 -0.09253 11 1PY 0.01718 0.05730 0.05285 -0.14469 -0.13702 12 1PZ 0.00082 0.00988 -0.00677 -0.01990 -0.00737 13 4 C 1S 0.12947 0.37892 0.08503 -0.07046 -0.40347 14 1PX 0.04772 -0.08680 0.12685 0.09209 -0.03509 15 1PY -0.02399 -0.06149 0.06499 -0.17993 -0.07743 16 1PZ -0.00442 0.00121 -0.01410 -0.02108 -0.01215 17 5 C 1S 0.03990 0.34876 -0.06786 -0.31634 -0.18885 18 1PX 0.02168 0.02366 0.05930 0.04174 -0.18026 19 1PY -0.01608 -0.12482 0.04755 0.02386 -0.03652 20 1PZ -0.00279 -0.01167 -0.00304 -0.00129 0.00918 21 6 C 1S 0.02104 0.32807 -0.15258 -0.29760 0.20247 22 1PX 0.01414 0.11821 -0.02999 -0.05557 -0.04986 23 1PY -0.00441 -0.05166 0.03600 -0.03286 -0.14322 24 1PZ -0.00141 -0.01347 0.00484 0.00198 -0.00795 25 7 H 1S 0.07156 0.03832 -0.01374 0.20244 -0.02764 26 8 H 1S 0.00453 0.09371 -0.05657 -0.03758 0.16503 27 9 H 1S 0.01822 0.10035 -0.05098 0.11592 0.09818 28 10 C 1S 0.21741 0.08707 -0.03571 0.45238 -0.08927 29 1PX 0.05078 -0.09145 -0.01030 -0.10040 0.02449 30 1PY 0.07571 0.02187 0.02190 0.01632 -0.02456 31 1PZ 0.02183 -0.00167 -0.01871 -0.00443 -0.01296 32 11 C 1S 0.16734 0.15094 0.36453 -0.14493 -0.26439 33 1PX 0.05689 -0.05804 0.12409 0.00785 0.19767 34 1PY -0.07833 -0.04244 -0.07818 -0.02674 0.00061 35 1PZ -0.02206 -0.00840 -0.09022 0.00694 -0.06072 36 12 H 1S 0.01230 0.10465 -0.00863 -0.13542 -0.09901 37 13 H 1S 0.00387 0.09327 -0.04964 -0.11866 0.08345 38 14 H 1S 0.07128 0.05149 0.12907 -0.06250 -0.11223 39 15 S 1S 0.57451 -0.13578 -0.11177 0.04288 0.06315 40 1PX -0.08429 -0.04394 -0.10769 -0.13151 -0.01575 41 1PY 0.08451 -0.00982 0.12271 -0.08495 0.11744 42 1PZ 0.22725 -0.09662 -0.19290 -0.10498 -0.07374 43 1D 0 0.04020 -0.02356 -0.04817 -0.03264 -0.01230 44 1D+1 0.03437 -0.01244 -0.01625 -0.00989 0.00229 45 1D-1 -0.00009 -0.00131 -0.00997 -0.00505 -0.01407 46 1D+2 -0.00198 0.00192 -0.01122 0.00512 -0.01727 47 1D-2 -0.00044 -0.00116 -0.01906 0.01454 -0.01541 48 16 O 1S 0.33251 0.03772 0.62599 -0.07615 0.41583 49 1PX -0.02590 -0.05651 -0.15337 0.02749 0.07774 50 1PY -0.10361 0.02385 0.02121 -0.05814 -0.07523 51 1PZ 0.12256 0.00786 0.12431 -0.03444 0.01397 52 17 O 1S 0.47132 -0.20417 -0.36061 -0.23699 -0.08182 53 1PX -0.09545 0.02119 0.02505 -0.00444 0.00634 54 1PY -0.01356 0.00895 0.03872 -0.01244 0.02145 55 1PZ -0.25860 0.09231 0.13363 0.06071 0.00673 56 18 H 1S 0.04538 0.06003 0.13643 -0.07893 -0.12207 57 19 H 1S 0.08444 0.03081 -0.03251 0.19093 -0.03516 6 7 8 9 10 O O O O O Eigenvalues -- -0.91882 -0.86339 -0.81012 -0.78618 -0.70912 1 1 C 1S 0.16414 0.27767 0.23608 -0.06201 0.21313 2 1PX 0.10670 -0.13013 -0.01546 0.17212 -0.09119 3 1PY -0.17442 0.05022 -0.10058 -0.23946 -0.11176 4 1PZ -0.02171 0.01412 -0.00664 -0.03223 -0.00497 5 2 C 1S 0.34342 -0.09237 -0.03211 0.32659 -0.16116 6 1PX -0.05620 -0.14825 -0.22718 -0.07333 -0.21647 7 1PY 0.00423 -0.06373 0.03220 -0.17681 0.00141 8 1PZ 0.00551 0.00696 0.01976 -0.00862 0.01014 9 3 C 1S 0.07827 -0.20508 -0.13128 -0.25764 -0.13214 10 1PX -0.15927 0.18033 -0.01217 -0.10852 0.12904 11 1PY -0.01216 -0.10239 0.22738 -0.24315 0.11078 12 1PZ 0.01436 -0.01801 0.02024 -0.01107 -0.01841 13 4 C 1S 0.04431 -0.16124 0.24011 -0.13294 0.18056 14 1PX 0.12681 0.18868 0.04793 -0.16409 -0.14132 15 1PY -0.00736 0.16486 0.03588 0.30878 0.07773 16 1PZ -0.00903 0.00304 0.01706 0.03719 -0.02517 17 5 C 1S -0.30574 -0.14182 -0.12073 0.32239 0.09774 18 1PX 0.13693 -0.09753 0.21892 0.05574 0.25263 19 1PY 0.01606 0.04424 -0.02953 0.17551 0.00203 20 1PZ -0.00926 0.01196 -0.01391 0.00923 -0.03405 21 6 C 1S -0.29825 0.20689 -0.18575 -0.20515 -0.19688 22 1PX -0.04588 -0.12815 -0.01683 0.14889 0.06790 23 1PY -0.14575 -0.12018 -0.18831 0.16943 -0.15795 24 1PZ -0.00765 0.00063 -0.01201 0.00176 -0.02291 25 7 H 1S -0.13286 0.16074 -0.08664 0.07713 0.17133 26 8 H 1S 0.07975 0.17025 0.14612 -0.03115 0.18407 27 9 H 1S 0.14987 -0.00871 -0.04453 0.24957 -0.08232 28 10 C 1S -0.28060 0.31070 -0.13546 0.06086 0.23097 29 1PX -0.09327 0.08837 0.19455 0.11151 0.04366 30 1PY -0.01352 -0.06576 0.12228 -0.12424 -0.15374 31 1PZ 0.02462 -0.00639 -0.01762 -0.02199 -0.03169 32 11 C 1S 0.26969 0.36397 -0.00538 0.05309 -0.20141 33 1PX 0.01629 0.00090 -0.18936 -0.02686 -0.06019 34 1PY 0.02946 0.09087 -0.07966 0.12409 -0.09120 35 1PZ -0.00812 0.02805 0.10908 0.02157 -0.16963 36 12 H 1S -0.13486 -0.03078 -0.08307 0.24718 0.03131 37 13 H 1S -0.14665 0.12997 -0.12204 -0.12786 -0.17168 38 14 H 1S 0.11876 0.18081 0.01276 0.04480 -0.20869 39 15 S 1S -0.22751 0.01543 0.37063 0.13920 -0.25199 40 1PX 0.14882 -0.07983 -0.09331 -0.01076 -0.01818 41 1PY 0.02251 -0.18615 0.04579 -0.02490 -0.10598 42 1PZ 0.14510 0.02446 -0.11756 -0.03923 0.00484 43 1D 0 0.03904 -0.01049 -0.02767 -0.00779 0.00355 44 1D+1 0.00468 -0.00965 -0.00231 -0.00066 0.00511 45 1D-1 0.01655 0.01743 -0.01540 -0.00360 -0.00476 46 1D+2 0.00793 0.01835 -0.01096 -0.00884 0.00580 47 1D-2 -0.00820 0.02869 -0.00788 0.00596 0.01832 48 16 O 1S -0.06443 -0.25414 -0.17957 0.01270 0.23135 49 1PX -0.12797 -0.17173 0.13367 0.05974 -0.05022 50 1PY 0.17933 0.14120 -0.27906 -0.01840 0.09706 51 1PZ 0.04674 0.06065 0.00744 -0.00497 -0.17215 52 17 O 1S 0.30085 -0.07454 -0.34879 -0.11898 0.27275 53 1PX 0.01872 -0.02475 -0.04082 -0.00954 0.04365 54 1PY 0.00788 -0.04006 0.00887 -0.01220 -0.04456 55 1PZ -0.01220 0.01246 -0.08845 -0.03998 0.15702 56 18 H 1S 0.12853 0.19355 -0.04853 0.08724 -0.08654 57 19 H 1S -0.11121 0.16366 -0.10786 0.07418 0.15880 11 12 13 14 15 O O O O O Eigenvalues -- -0.65110 -0.61796 -0.59453 -0.58675 -0.56952 1 1 C 1S -0.04619 0.02803 0.06499 0.15069 -0.08306 2 1PX 0.25390 0.01328 0.14451 -0.26613 -0.09220 3 1PY 0.13349 0.23651 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0.85024 38 14 H 1S 0.00000 0.00000 0.85093 39 15 S 1S 0.00000 0.00000 0.00000 1.83087 40 1PX 0.00000 0.00000 0.00000 0.00000 0.96489 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77100 42 1PZ 0.00000 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0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62866 52 17 O 1S 0.00000 1.88578 53 1PX 0.00000 0.00000 1.72346 54 1PY 0.00000 0.00000 0.00000 1.71077 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.38329 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84393 57 19 H 1S 0.00000 0.79864 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 3 1PY 1.00073 4 1PZ 0.98111 5 2 C 1S 1.10942 6 1PX 0.98335 7 1PY 1.07326 8 1PZ 1.04295 9 3 C 1S 1.07885 10 1PX 0.91738 11 1PY 0.93835 12 1PZ 0.95880 13 4 C 1S 1.10195 14 1PX 0.97819 15 1PY 0.97989 16 1PZ 1.03273 17 5 C 1S 1.10572 18 1PX 0.96886 19 1PY 1.06445 20 1PZ 0.99838 21 6 C 1S 1.10459 22 1PX 1.04712 23 1PY 0.99377 24 1PZ 1.01638 25 7 H 1S 0.80888 26 8 H 1S 0.85456 27 9 H 1S 0.84759 28 10 C 1S 1.13517 29 1PX 1.10732 30 1PY 1.16510 31 1PZ 1.20268 32 11 C 1S 1.09820 33 1PX 0.85983 34 1PY 1.01025 35 1PZ 1.05711 36 12 H 1S 0.85214 37 13 H 1S 0.85024 38 14 H 1S 0.85093 39 15 S 1S 1.83087 40 1PX 0.96489 41 1PY 0.77100 42 1PZ 0.86463 43 1D 0 0.08434 44 1D+1 0.10136 45 1D-1 0.07995 46 1D+2 0.02376 47 1D-2 0.06338 48 16 O 1S 1.86939 49 1PX 1.53746 50 1PY 1.52463 51 1PZ 1.62866 52 17 O 1S 1.88578 53 1PX 1.72346 54 1PY 1.71077 55 1PZ 1.38329 56 18 H 1S 0.84393 57 19 H 1S 0.79864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208982 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.893383 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161861 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.610263 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.025382 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852138 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850238 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850934 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784189 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.560130 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843932 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.798640 Mulliken charges: 1 1 C -0.115420 2 C -0.208982 3 C 0.106617 4 C -0.092773 5 C -0.137413 6 C -0.161861 7 H 0.191121 8 H 0.145443 9 H 0.152413 10 C -0.610263 11 C -0.025382 12 H 0.147862 13 H 0.149762 14 H 0.149066 15 S 1.215811 16 O -0.560130 17 O -0.703299 18 H 0.156068 19 H 0.201360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030023 2 C -0.056570 3 C 0.106617 4 C -0.092773 5 C 0.010449 6 C -0.012099 10 C -0.217783 11 C 0.279752 15 S 1.215811 16 O -0.560130 17 O -0.703299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4252 Y= -1.2000 Z= -2.1653 Tot= 3.4655 N-N= 3.420925855798D+02 E-N=-6.124910786333D+02 KE=-3.438291321921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.936748 2 O -1.105455 -1.089857 3 O -1.067034 -0.917279 4 O -1.003716 -0.997153 5 O -0.981550 -0.941850 6 O -0.918818 -0.881914 7 O -0.863386 -0.838849 8 O -0.810117 -0.724859 9 O -0.786178 -0.773276 10 O -0.709121 -0.676765 11 O -0.651098 -0.581134 12 O -0.617962 -0.550739 13 O -0.594531 -0.546652 14 O -0.586754 -0.561108 15 O -0.569517 -0.563630 16 O -0.544467 -0.503738 17 O -0.537840 -0.463360 18 O -0.527088 -0.501884 19 O -0.517259 -0.439134 20 O -0.488767 -0.439911 21 O -0.473826 -0.428044 22 O -0.467627 -0.429847 23 O -0.452381 -0.379840 24 O -0.447586 -0.394426 25 O -0.409198 -0.287235 26 O -0.397224 -0.287729 27 O -0.360287 -0.394746 28 O -0.349663 -0.391632 29 O -0.330438 -0.268117 30 V 0.002062 -0.276779 31 V 0.004833 -0.282427 32 V 0.010454 -0.122947 33 V 0.026491 -0.140627 34 V 0.047269 -0.124330 35 V 0.088026 -0.241667 36 V 0.110638 -0.140234 37 V 0.123878 -0.203895 38 V 0.136055 -0.203172 39 V 0.160804 -0.224688 40 V 0.169385 -0.205974 41 V 0.173371 -0.168550 42 V 0.176969 -0.222269 43 V 0.178088 -0.237847 44 V 0.183441 -0.201541 45 V 0.192812 -0.244209 46 V 0.199185 -0.248839 47 V 0.201919 -0.239579 48 V 0.206228 -0.206918 49 V 0.207992 -0.195514 50 V 0.209097 -0.202887 51 V 0.214995 -0.152888 52 V 0.218893 -0.229674 53 V 0.221250 -0.228394 54 V 0.224972 -0.190647 55 V 0.227440 -0.123054 56 V 0.232629 -0.105717 57 V 0.264582 -0.031667 Total kinetic energy from orbitals=-3.438291321921D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||exo product min||0,1|C,-4.8817478682,-0.4898896041,1.188195 0213|C,-3.5016366016,-0.5143726664,1.0016540772|C,-2.8054536719,0.6426 725884,0.5947506802|C,-3.5263958191,1.8259744032,0.3675173671|C,-4.919 2151754,1.8415133815,0.558680512|C,-5.595770604,0.6944085306,0.9681581 996|H,-1.0996018155,-0.2371861036,-0.3471034312|H,-5.4053089434,-1.390 0670613,1.5064514476|H,-2.9528147246,-1.438250949,1.1774719674|C,-1.32 85521255,0.521527558,0.4289277397|C,-2.8690640506,3.1087470664,-0.0615 67048|H,-5.4768670092,2.7616656623,0.3850649407|H,-6.6737386405,0.7175 980526,1.1153694411|H,-2.6284154187,3.7492551137,0.8142015632|S,-0.437 1064969,2.0452046079,-0.037115323|O,-1.6753527659,2.8817899422,-0.8123 15237|O,-0.119717405,2.7277213925,1.2214181465|H,-3.4927010338,3.68729 09567,-0.7749698359|H,-0.8795253702,0.140824388,1.3722362717||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0778888|RMSD=5.142e-009|RMSF=2.536e-0 05|Dipole=-0.6681843,-1.0578584,-0.5417244|PG=C01 [X(C8H8O2S1)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:43:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" --------------- exo product min --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8817478682,-0.4898896041,1.1881950213 C,0,-3.5016366016,-0.5143726664,1.0016540772 C,0,-2.8054536719,0.6426725884,0.5947506802 C,0,-3.5263958191,1.8259744032,0.3675173671 C,0,-4.9192151754,1.8415133815,0.558680512 C,0,-5.595770604,0.6944085306,0.9681581996 H,0,-1.0996018155,-0.2371861036,-0.3471034312 H,0,-5.4053089434,-1.3900670613,1.5064514476 H,0,-2.9528147246,-1.438250949,1.1774719674 C,0,-1.3285521255,0.521527558,0.4289277397 C,0,-2.8690640506,3.1087470664,-0.061567048 H,0,-5.4768670092,2.7616656623,0.3850649407 H,0,-6.6737386405,0.7175980526,1.1153694411 H,0,-2.6284154187,3.7492551137,0.8142015632 S,0,-0.4371064969,2.0452046079,-0.037115323 O,0,-1.6753527659,2.8817899422,-0.812315237 O,0,-0.119717405,2.7277213925,1.2214181465 H,0,-3.4927010338,3.6872909567,-0.7749698359 H,0,-0.8795253702,0.140824388,1.3722362717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4003 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4103 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4041 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4911 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.406 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5039 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0882 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1092 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8258 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1114 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4283 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1102 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6835 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4664 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9378 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0674 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9947 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.886 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5177 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.5956 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9878 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.0239 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.988 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7326 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7226 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.5399 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7907 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6408 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5685 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6627 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.124 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.2133 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.7445 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 116.3714 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.4784 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 106.9463 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.021 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.7646 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.1861 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 112.3167 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.4765 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 108.9536 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.1271 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.387 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 99.9697 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 105.9632 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 108.8504 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 116.8495 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1421 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8253 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.7547 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0715 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2204 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8481 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8827 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0487 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5169 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.653 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8001 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.03 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.5291 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.6992 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.6535 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.4833 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 60.6522 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -177.7736 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -55.3229 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -119.1685 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 2.4057 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 124.8564 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1756 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.7978 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.3882 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.5852 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -93.7731 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 28.6147 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 143.4979 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 85.4142 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -152.198 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -37.3148 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2039 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8648 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8227 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1087 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -25.7783 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 87.269 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 97.2634 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -149.6893 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -149.1219 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -36.0745 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -60.5928 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 63.0504 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) 178.5262 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 56.2797 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -54.5183 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 -4.881748 -0.489890 1.188195 2 6 0 -3.501637 -0.514373 1.001654 3 6 0 -2.805454 0.642673 0.594751 4 6 0 -3.526396 1.825974 0.367517 5 6 0 -4.919215 1.841513 0.558681 6 6 0 -5.595771 0.694409 0.968158 7 1 0 -1.099602 -0.237186 -0.347103 8 1 0 -5.405309 -1.390067 1.506451 9 1 0 -2.952815 -1.438251 1.177472 10 6 0 -1.328552 0.521528 0.428928 11 6 0 -2.869064 3.108747 -0.061567 12 1 0 -5.476867 2.761666 0.385065 13 1 0 -6.673739 0.717598 1.115369 14 1 0 -2.628415 3.749255 0.814202 15 16 0 -0.437106 2.045205 -0.037115 16 8 0 -1.675353 2.881790 -0.812315 17 8 0 -0.119717 2.727721 1.221418 18 1 0 -3.492701 3.687291 -0.774970 19 1 0 -0.879525 0.140824 1.372236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392876 0.000000 3 C 2.438416 1.410317 0.000000 4 C 2.806014 2.424864 1.404135 0.000000 5 C 2.415188 2.784951 2.430331 1.405963 0.000000 6 C 1.400288 2.418196 2.815667 2.433829 1.393287 7 H 4.089698 2.768709 2.138030 3.264451 4.441946 8 H 1.088909 2.155372 3.423810 3.894921 3.402597 9 H 2.149485 1.088884 2.165992 3.411772 3.873821 10 C 3.771558 2.474551 1.491111 2.556535 3.827801 11 C 4.308479 3.828522 2.552709 1.503896 2.488716 12 H 3.401734 3.874809 3.416219 2.163369 1.089862 13 H 2.162073 3.404837 3.903881 3.419583 2.156720 14 H 4.815364 4.356165 3.119352 2.169079 2.992078 15 S 5.261457 4.125751 2.824078 3.123379 4.526120 16 O 5.064705 4.261422 2.875867 2.435798 3.672118 17 O 5.747265 4.690080 3.457357 3.625983 4.925420 18 H 4.819990 4.561847 3.408540 2.184242 2.687091 19 H 4.055793 2.728018 2.136711 3.294710 4.457949 6 7 8 9 10 6 C 0.000000 7 H 4.776329 0.000000 8 H 2.161267 4.827413 0.000000 9 H 3.402538 2.683521 2.474930 0.000000 10 C 4.304627 1.109184 4.629816 2.653164 0.000000 11 C 3.784745 3.795760 5.397272 4.713536 3.050814 12 H 2.151206 5.356270 4.301106 4.963673 4.714728 13 H 1.088221 5.841356 2.490805 4.300793 5.392649 14 H 4.261571 4.424660 5.882430 5.210319 3.500901 15 S 5.426513 2.396727 6.234318 4.465252 1.825777 16 O 4.829534 3.205608 6.126827 4.924826 2.689199 17 O 5.846850 3.494440 6.706333 5.038224 2.637539 18 H 4.052005 4.616440 5.885789 5.511323 4.019324 19 H 4.765785 1.774107 4.779577 2.613416 1.111931 11 12 13 14 15 11 C 0.000000 12 H 2.668442 0.000000 13 H 4.645247 2.478721 0.000000 14 H 1.111365 3.045188 5.064216 0.000000 15 S 2.654456 5.107909 6.479687 2.903509 0.000000 16 O 1.428313 3.987438 5.777850 2.075182 1.683468 17 O 3.057800 5.422148 6.856168 2.739146 1.466449 18 H 1.110216 2.477777 4.744624 1.810054 3.546482 19 H 3.850016 5.383202 5.828512 4.048554 2.410118 16 17 18 19 16 O 0.000000 17 O 2.565114 0.000000 18 H 1.988211 4.035264 0.000000 19 H 3.594231 2.700387 4.900674 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 -3.013908 -0.858836 0.058991 2 6 0 -1.760908 -1.450368 -0.083088 3 6 0 -0.588712 -0.666522 -0.106277 4 6 0 -0.700757 0.728671 0.005422 5 6 0 -1.969601 1.317050 0.148861 6 6 0 -3.120499 0.532302 0.178071 7 1 0 0.717460 -1.947335 -1.212895 8 1 0 -3.909995 -1.477175 0.079208 9 1 0 -1.685742 -2.532988 -0.172263 10 6 0 0.706967 -1.389527 -0.254235 11 6 0 0.492960 1.643371 -0.002842 12 1 0 -2.054573 2.399869 0.238756 13 1 0 -4.097720 0.997441 0.291692 14 1 0 0.836698 1.864481 1.030641 15 16 0 2.216807 -0.363564 -0.218950 16 8 0 1.584576 1.103756 -0.749347 17 8 0 2.585626 -0.237244 1.194728 18 1 0 0.292005 2.598687 -0.531584 19 1 0 0.798086 -2.154917 0.547179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2680184 0.7097943 0.5888390 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.695460534772 -1.622964321214 0.111477253866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.327634736908 -2.740797723221 -0.157012741823 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.112505291652 -1.259544672850 -0.200833489626 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.324238043380 1.376989138683 0.010247001891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.722006726468 2.488863955887 0.281305655447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.896888917859 1.005905549841 0.336505820952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.355802202723 -3.679929125544 -2.292040192825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.388818855381 -2.791455259386 0.149681594737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.185591440498 -4.786653178090 -0.325530232539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.335973409405 -2.625824968761 -0.480435045120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.931559887949 3.105521499459 -0.005371504648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.882579361583 4.535095205588 0.451183103107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.743568525376 1.884889947795 0.551218497262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.581130374583 3.523359289455 1.947628688264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.189158240844 -0.687035779570 -0.413756145335 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.994415131834 2.085796695036 -1.416060707545 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 4.886125532839 -0.448325355942 2.257709200689 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.551809263198 4.910807561844 -1.004547963049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.508164893560 -4.072203428238 1.034019179609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925855798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.778888058428E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.56D-01 Max=2.76D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.83D-02 Max=4.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=9.66D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.98D-03 Max=2.27D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=9.34D-04 Max=8.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.76D-04 Max=2.75D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.45D-05 Max=8.54D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.08D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.39D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.36D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.89D-08 Max=8.22D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=2.43D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.27D-09 Max=3.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 91.74 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10545 -1.06703 -1.00372 -0.98155 Alpha occ. eigenvalues -- -0.91882 -0.86339 -0.81012 -0.78618 -0.70912 Alpha occ. eigenvalues -- -0.65110 -0.61796 -0.59453 -0.58675 -0.56952 Alpha occ. eigenvalues -- -0.54447 -0.53784 -0.52709 -0.51726 -0.48877 Alpha occ. eigenvalues -- -0.47383 -0.46763 -0.45238 -0.44759 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.36029 -0.34966 -0.33044 Alpha virt. eigenvalues -- 0.00206 0.00483 0.01045 0.02649 0.04727 Alpha virt. eigenvalues -- 0.08803 0.11064 0.12388 0.13605 0.16080 Alpha virt. eigenvalues -- 0.16939 0.17337 0.17697 0.17809 0.18344 Alpha virt. eigenvalues -- 0.19281 0.19919 0.20192 0.20623 0.20799 Alpha virt. eigenvalues -- 0.20910 0.21499 0.21889 0.22125 0.22497 Alpha virt. eigenvalues -- 0.22744 0.23263 0.26458 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10545 -1.06703 -1.00372 -0.98155 1 1 C 1S 0.02303 0.32832 -0.17127 -0.10039 0.39025 2 1PX 0.01519 0.10732 -0.03884 0.05815 0.02778 3 1PY 0.00521 0.07051 -0.02697 -0.11200 0.00573 4 1PZ -0.00061 -0.00268 0.00060 -0.01330 -0.00188 5 2 C 1S 0.05159 0.34119 -0.15071 0.22128 0.24050 6 1PX 0.02608 0.00054 0.02480 0.15520 -0.14181 7 1PY 0.01958 0.12827 -0.03714 -0.01115 0.01144 8 1PZ 0.00027 0.00982 -0.00607 -0.01281 0.01080 9 3 C 1S 0.14889 0.36405 -0.04868 0.38634 -0.12634 10 1PX 0.05006 -0.10703 0.06630 0.08294 -0.09253 11 1PY 0.01718 0.05730 0.05285 -0.14469 -0.13702 12 1PZ 0.00082 0.00988 -0.00677 -0.01990 -0.00737 13 4 C 1S 0.12947 0.37892 0.08503 -0.07046 -0.40347 14 1PX 0.04772 -0.08680 0.12685 0.09209 -0.03509 15 1PY -0.02399 -0.06149 0.06499 -0.17993 -0.07743 16 1PZ -0.00442 0.00121 -0.01410 -0.02108 -0.01215 17 5 C 1S 0.03990 0.34876 -0.06786 -0.31634 -0.18885 18 1PX 0.02168 0.02366 0.05930 0.04174 -0.18026 19 1PY -0.01608 -0.12482 0.04755 0.02386 -0.03652 20 1PZ -0.00279 -0.01167 -0.00304 -0.00129 0.00918 21 6 C 1S 0.02104 0.32807 -0.15258 -0.29760 0.20247 22 1PX 0.01414 0.11821 -0.02999 -0.05557 -0.04986 23 1PY -0.00441 -0.05166 0.03600 -0.03286 -0.14322 24 1PZ -0.00141 -0.01347 0.00484 0.00198 -0.00795 25 7 H 1S 0.07156 0.03832 -0.01374 0.20244 -0.02764 26 8 H 1S 0.00453 0.09371 -0.05657 -0.03758 0.16503 27 9 H 1S 0.01822 0.10035 -0.05098 0.11592 0.09818 28 10 C 1S 0.21741 0.08707 -0.03571 0.45238 -0.08927 29 1PX 0.05078 -0.09145 -0.01030 -0.10040 0.02449 30 1PY 0.07571 0.02187 0.02190 0.01632 -0.02456 31 1PZ 0.02183 -0.00167 -0.01871 -0.00443 -0.01296 32 11 C 1S 0.16734 0.15094 0.36453 -0.14493 -0.26439 33 1PX 0.05689 -0.05804 0.12409 0.00785 0.19767 34 1PY -0.07833 -0.04244 -0.07818 -0.02674 0.00061 35 1PZ -0.02206 -0.00840 -0.09022 0.00694 -0.06072 36 12 H 1S 0.01230 0.10465 -0.00863 -0.13542 -0.09901 37 13 H 1S 0.00387 0.09327 -0.04964 -0.11866 0.08345 38 14 H 1S 0.07128 0.05149 0.12907 -0.06250 -0.11223 39 15 S 1S 0.57451 -0.13578 -0.11177 0.04288 0.06315 40 1PX -0.08429 -0.04394 -0.10769 -0.13151 -0.01575 41 1PY 0.08451 -0.00982 0.12271 -0.08495 0.11744 42 1PZ 0.22725 -0.09662 -0.19290 -0.10498 -0.07374 43 1D 0 0.04020 -0.02356 -0.04817 -0.03264 -0.01230 44 1D+1 0.03437 -0.01244 -0.01625 -0.00989 0.00229 45 1D-1 -0.00009 -0.00131 -0.00997 -0.00505 -0.01407 46 1D+2 -0.00198 0.00192 -0.01122 0.00512 -0.01727 47 1D-2 -0.00044 -0.00116 -0.01906 0.01454 -0.01541 48 16 O 1S 0.33251 0.03772 0.62599 -0.07615 0.41583 49 1PX -0.02590 -0.05651 -0.15337 0.02749 0.07774 50 1PY -0.10361 0.02385 0.02121 -0.05814 -0.07523 51 1PZ 0.12256 0.00786 0.12431 -0.03444 0.01397 52 17 O 1S 0.47132 -0.20417 -0.36061 -0.23699 -0.08182 53 1PX -0.09545 0.02119 0.02505 -0.00444 0.00634 54 1PY -0.01356 0.00895 0.03872 -0.01244 0.02145 55 1PZ -0.25860 0.09231 0.13363 0.06071 0.00673 56 18 H 1S 0.04538 0.06003 0.13643 -0.07893 -0.12207 57 19 H 1S 0.08444 0.03081 -0.03251 0.19093 -0.03516 6 7 8 9 10 O O O O O Eigenvalues -- -0.91882 -0.86339 -0.81012 -0.78618 -0.70912 1 1 C 1S 0.16414 0.27767 0.23608 -0.06201 0.21313 2 1PX 0.10670 -0.13013 -0.01546 0.17212 -0.09119 3 1PY -0.17442 0.05022 -0.10058 -0.23946 -0.11176 4 1PZ -0.02171 0.01412 -0.00664 -0.03223 -0.00497 5 2 C 1S 0.34342 -0.09237 -0.03211 0.32659 -0.16116 6 1PX -0.05620 -0.14825 -0.22718 -0.07333 -0.21647 7 1PY 0.00423 -0.06373 0.03220 -0.17681 0.00141 8 1PZ 0.00551 0.00696 0.01976 -0.00862 0.01014 9 3 C 1S 0.07827 -0.20508 -0.13128 -0.25764 -0.13214 10 1PX -0.15927 0.18033 -0.01217 -0.10852 0.12904 11 1PY -0.01216 -0.10239 0.22738 -0.24315 0.11078 12 1PZ 0.01436 -0.01801 0.02024 -0.01107 -0.01841 13 4 C 1S 0.04431 -0.16124 0.24011 -0.13294 0.18056 14 1PX 0.12681 0.18868 0.04793 -0.16409 -0.14132 15 1PY -0.00736 0.16486 0.03588 0.30878 0.07773 16 1PZ -0.00903 0.00304 0.01706 0.03719 -0.02517 17 5 C 1S -0.30574 -0.14182 -0.12073 0.32239 0.09774 18 1PX 0.13693 -0.09753 0.21892 0.05574 0.25263 19 1PY 0.01606 0.04424 -0.02953 0.17551 0.00203 20 1PZ -0.00926 0.01196 -0.01391 0.00923 -0.03405 21 6 C 1S -0.29825 0.20689 -0.18575 -0.20515 -0.19688 22 1PX -0.04588 -0.12815 -0.01683 0.14889 0.06790 23 1PY -0.14575 -0.12018 -0.18831 0.16943 -0.15795 24 1PZ -0.00765 0.00063 -0.01201 0.00176 -0.02291 25 7 H 1S -0.13286 0.16074 -0.08664 0.07713 0.17133 26 8 H 1S 0.07975 0.17025 0.14612 -0.03115 0.18407 27 9 H 1S 0.14987 -0.00871 -0.04453 0.24957 -0.08232 28 10 C 1S -0.28060 0.31070 -0.13546 0.06086 0.23097 29 1PX -0.09327 0.08837 0.19455 0.11151 0.04366 30 1PY -0.01352 -0.06576 0.12228 -0.12424 -0.15374 31 1PZ 0.02462 -0.00639 -0.01762 -0.02199 -0.03169 32 11 C 1S 0.26969 0.36397 -0.00538 0.05309 -0.20141 33 1PX 0.01629 0.00090 -0.18936 -0.02686 -0.06019 34 1PY 0.02946 0.09087 -0.07966 0.12409 -0.09120 35 1PZ -0.00812 0.02805 0.10908 0.02157 -0.16963 36 12 H 1S -0.13486 -0.03078 -0.08307 0.24718 0.03131 37 13 H 1S -0.14665 0.12997 -0.12204 -0.12786 -0.17168 38 14 H 1S 0.11876 0.18081 0.01276 0.04480 -0.20869 39 15 S 1S -0.22751 0.01543 0.37063 0.13920 -0.25199 40 1PX 0.14882 -0.07983 -0.09331 -0.01076 -0.01818 41 1PY 0.02251 -0.18615 0.04579 -0.02490 -0.10598 42 1PZ 0.14510 0.02446 -0.11756 -0.03923 0.00484 43 1D 0 0.03904 -0.01049 -0.02767 -0.00779 0.00355 44 1D+1 0.00468 -0.00965 -0.00231 -0.00066 0.00511 45 1D-1 0.01655 0.01743 -0.01540 -0.00360 -0.00476 46 1D+2 0.00793 0.01835 -0.01096 -0.00884 0.00580 47 1D-2 -0.00820 0.02869 -0.00788 0.00596 0.01832 48 16 O 1S -0.06443 -0.25414 -0.17957 0.01270 0.23135 49 1PX -0.12797 -0.17173 0.13367 0.05974 -0.05022 50 1PY 0.17933 0.14120 -0.27906 -0.01840 0.09706 51 1PZ 0.04674 0.06065 0.00744 -0.00497 -0.17215 52 17 O 1S 0.30085 -0.07454 -0.34879 -0.11898 0.27275 53 1PX 0.01872 -0.02475 -0.04082 -0.00954 0.04365 54 1PY 0.00788 -0.04006 0.00887 -0.01220 -0.04456 55 1PZ -0.01220 0.01246 -0.08845 -0.03998 0.15702 56 18 H 1S 0.12853 0.19355 -0.04853 0.08724 -0.08654 57 19 H 1S -0.11121 0.16366 -0.10786 0.07418 0.15880 11 12 13 14 15 O O O O O Eigenvalues -- -0.65110 -0.61796 -0.59453 -0.58675 -0.56952 1 1 C 1S -0.04619 0.02803 0.06499 0.15069 -0.08306 2 1PX 0.25390 0.01328 0.14451 -0.26613 -0.09220 3 1PY 0.13349 0.23651 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0.85024 38 14 H 1S 0.00000 0.00000 0.85093 39 15 S 1S 0.00000 0.00000 0.00000 1.83087 40 1PX 0.00000 0.00000 0.00000 0.00000 0.96489 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77100 42 1PZ 0.00000 0.86463 43 1D 0 0.00000 0.00000 0.08434 44 1D+1 0.00000 0.00000 0.00000 0.10136 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07995 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02376 47 1D-2 0.00000 0.06338 48 16 O 1S 0.00000 0.00000 1.86939 49 1PX 0.00000 0.00000 0.00000 1.53746 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52463 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62866 52 17 O 1S 0.00000 1.88578 53 1PX 0.00000 0.00000 1.72346 54 1PY 0.00000 0.00000 0.00000 1.71077 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.38329 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84393 57 19 H 1S 0.00000 0.79864 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 3 1PY 1.00073 4 1PZ 0.98111 5 2 C 1S 1.10942 6 1PX 0.98335 7 1PY 1.07326 8 1PZ 1.04295 9 3 C 1S 1.07885 10 1PX 0.91738 11 1PY 0.93835 12 1PZ 0.95880 13 4 C 1S 1.10195 14 1PX 0.97819 15 1PY 0.97989 16 1PZ 1.03273 17 5 C 1S 1.10572 18 1PX 0.96886 19 1PY 1.06445 20 1PZ 0.99838 21 6 C 1S 1.10459 22 1PX 1.04712 23 1PY 0.99377 24 1PZ 1.01638 25 7 H 1S 0.80888 26 8 H 1S 0.85456 27 9 H 1S 0.84759 28 10 C 1S 1.13517 29 1PX 1.10732 30 1PY 1.16510 31 1PZ 1.20268 32 11 C 1S 1.09820 33 1PX 0.85983 34 1PY 1.01025 35 1PZ 1.05711 36 12 H 1S 0.85214 37 13 H 1S 0.85024 38 14 H 1S 0.85093 39 15 S 1S 1.83087 40 1PX 0.96489 41 1PY 0.77100 42 1PZ 0.86463 43 1D 0 0.08434 44 1D+1 0.10136 45 1D-1 0.07995 46 1D+2 0.02376 47 1D-2 0.06338 48 16 O 1S 1.86939 49 1PX 1.53746 50 1PY 1.52463 51 1PZ 1.62866 52 17 O 1S 1.88578 53 1PX 1.72346 54 1PY 1.71077 55 1PZ 1.38329 56 18 H 1S 0.84393 57 19 H 1S 0.79864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208982 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.893383 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161861 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.610263 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.025382 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852138 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850238 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850934 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784189 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.560130 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843932 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.798640 Mulliken charges: 1 1 C -0.115420 2 C -0.208982 3 C 0.106617 4 C -0.092773 5 C -0.137413 6 C -0.161861 7 H 0.191121 8 H 0.145443 9 H 0.152413 10 C -0.610263 11 C -0.025382 12 H 0.147862 13 H 0.149762 14 H 0.149066 15 S 1.215811 16 O -0.560130 17 O -0.703299 18 H 0.156068 19 H 0.201360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030023 2 C -0.056570 3 C 0.106617 4 C -0.092773 5 C 0.010449 6 C -0.012099 10 C -0.217783 11 C 0.279752 15 S 1.215811 16 O -0.560130 17 O -0.703299 APT charges: 1 1 C -0.127343 2 C -0.256057 3 C 0.201220 4 C -0.126030 5 C -0.113839 6 C -0.251966 7 H 0.203736 8 H 0.180930 9 H 0.180105 10 C -0.833036 11 C 0.085966 12 H 0.170949 13 H 0.190295 14 H 0.117528 15 S 1.597265 16 O -0.771475 17 O -0.800955 18 H 0.134258 19 H 0.218449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053587 2 C -0.075951 3 C 0.201220 4 C -0.126030 5 C 0.057110 6 C -0.061671 10 C -0.410851 11 C 0.337752 15 S 1.597265 16 O -0.771475 17 O -0.800955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4252 Y= -1.2000 Z= -2.1653 Tot= 3.4655 N-N= 3.420925855798D+02 E-N=-6.124910786059D+02 KE=-3.438291322063D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.936748 2 O -1.105455 -1.089857 3 O -1.067034 -0.917279 4 O -1.003716 -0.997153 5 O -0.981550 -0.941850 6 O -0.918818 -0.881914 7 O -0.863386 -0.838849 8 O -0.810117 -0.724859 9 O -0.786178 -0.773276 10 O -0.709121 -0.676765 11 O -0.651098 -0.581134 12 O -0.617962 -0.550739 13 O -0.594531 -0.546652 14 O -0.586754 -0.561108 15 O -0.569517 -0.563630 16 O -0.544467 -0.503738 17 O -0.537840 -0.463360 18 O -0.527088 -0.501884 19 O -0.517259 -0.439134 20 O -0.488767 -0.439911 21 O -0.473826 -0.428044 22 O -0.467627 -0.429847 23 O -0.452381 -0.379840 24 O -0.447586 -0.394426 25 O -0.409198 -0.287235 26 O -0.397224 -0.287729 27 O -0.360287 -0.394746 28 O -0.349663 -0.391632 29 O -0.330438 -0.268117 30 V 0.002062 -0.276779 31 V 0.004833 -0.282427 32 V 0.010454 -0.122947 33 V 0.026491 -0.140627 34 V 0.047269 -0.124330 35 V 0.088026 -0.241667 36 V 0.110638 -0.140234 37 V 0.123878 -0.203895 38 V 0.136055 -0.203172 39 V 0.160804 -0.224688 40 V 0.169385 -0.205974 41 V 0.173371 -0.168550 42 V 0.176969 -0.222269 43 V 0.178088 -0.237848 44 V 0.183441 -0.201541 45 V 0.192812 -0.244209 46 V 0.199185 -0.248839 47 V 0.201919 -0.239579 48 V 0.206228 -0.206918 49 V 0.207992 -0.195514 50 V 0.209097 -0.202888 51 V 0.214995 -0.152888 52 V 0.218893 -0.229674 53 V 0.221250 -0.228394 54 V 0.224972 -0.190647 55 V 0.227440 -0.123054 56 V 0.232629 -0.105717 57 V 0.264582 -0.031667 Total kinetic energy from orbitals=-3.438291322063D+01 Exact polarizability: 127.379 0.111 102.725 3.445 0.725 45.119 Approx polarizability: 93.122 -1.639 94.172 3.111 0.747 39.353 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 --- -26.9233 -2.4034 -0.6769 -0.2027 0.0497 0.7462 Low frequencies --- 1.0852 100.6801 147.2147 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 239.2332483 31.9132521 77.7029460 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 -- -26.9230 100.6801 147.2147 Red. masses -- 4.0565 4.8978 3.2521 Frc consts -- 0.0017 0.0293 0.0415 IR Inten -- 7.0620 7.4709 9.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 0.00 -0.04 0.16 0.02 0.02 0.03 2 6 0.03 -0.01 0.02 0.02 -0.01 0.22 0.02 -0.02 0.12 3 6 0.02 0.00 -0.09 -0.01 0.02 0.03 0.02 -0.03 0.07 4 6 0.03 0.00 -0.08 -0.04 0.03 -0.09 0.04 -0.03 0.07 5 6 0.03 -0.01 0.04 -0.07 0.01 -0.23 0.05 0.01 -0.07 6 6 0.04 -0.01 0.13 -0.04 -0.01 -0.13 0.03 0.03 -0.13 7 1 0.02 0.29 -0.42 -0.05 0.19 -0.19 -0.06 0.12 -0.19 8 1 0.04 -0.02 0.21 0.03 -0.07 0.32 0.01 0.03 0.05 9 1 0.03 -0.01 0.02 0.06 -0.03 0.40 0.00 -0.03 0.22 10 6 0.01 0.01 -0.25 -0.01 0.05 -0.10 0.01 -0.03 -0.10 11 6 0.01 0.03 -0.16 -0.06 0.05 0.03 0.09 -0.08 0.21 12 1 0.03 -0.01 0.05 -0.10 0.03 -0.41 0.06 0.01 -0.14 13 1 0.05 -0.02 0.22 -0.06 -0.02 -0.24 0.03 0.06 -0.28 14 1 -0.04 0.16 -0.17 -0.19 0.05 0.08 0.20 -0.40 0.25 15 16 0.01 0.00 0.07 0.01 0.03 -0.03 -0.01 -0.01 -0.05 16 8 0.07 -0.01 -0.04 0.06 0.11 0.17 -0.05 -0.01 -0.05 17 8 -0.25 0.00 0.14 0.09 -0.26 -0.03 -0.16 0.15 -0.01 18 1 -0.01 -0.04 -0.28 -0.02 0.05 0.02 0.12 0.08 0.50 19 1 -0.01 -0.21 -0.47 0.03 -0.06 -0.22 0.06 -0.15 -0.22 4 5 6 A A A Frequencies -- 225.3072 254.9893 303.2327 Red. masses -- 2.8775 4.2274 5.7764 Frc consts -- 0.0861 0.1619 0.3129 IR Inten -- 5.9737 4.6408 13.8119 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.16 0.08 -0.03 -0.01 0.10 -0.08 0.03 2 6 0.03 0.00 0.14 0.08 -0.01 0.01 0.16 0.08 -0.06 3 6 0.03 0.01 0.17 0.06 0.00 0.02 0.06 0.21 0.00 4 6 0.02 0.01 0.16 0.08 0.01 0.01 -0.07 0.20 0.03 5 6 0.01 -0.01 0.15 0.07 -0.01 0.00 -0.14 0.07 -0.05 6 6 -0.01 0.00 -0.14 0.08 -0.03 0.00 -0.04 -0.09 0.02 7 1 -0.09 0.21 -0.17 0.00 -0.48 0.42 -0.03 0.10 0.04 8 1 0.00 0.01 -0.38 0.08 -0.03 -0.01 0.18 -0.19 0.09 9 1 0.06 -0.01 0.24 0.10 -0.01 0.01 0.28 0.09 -0.14 10 6 0.00 0.01 -0.05 0.02 -0.06 0.17 0.02 0.12 0.03 11 6 -0.02 0.06 -0.10 0.02 0.08 -0.01 0.06 0.03 0.07 12 1 0.00 -0.02 0.28 0.05 -0.01 0.00 -0.28 0.06 -0.12 13 1 -0.03 0.00 -0.34 0.08 -0.03 0.01 -0.10 -0.21 0.04 14 1 0.03 0.33 -0.18 0.02 0.12 -0.01 0.26 -0.23 0.05 15 16 -0.01 0.01 0.00 -0.08 0.05 -0.10 0.05 -0.02 0.03 16 8 -0.03 -0.02 -0.05 0.04 0.11 0.00 -0.21 -0.19 -0.20 17 8 0.00 -0.07 0.00 -0.28 -0.16 -0.01 -0.02 -0.18 0.07 18 1 -0.12 -0.08 -0.33 -0.03 0.06 -0.02 0.21 0.16 0.26 19 1 0.07 -0.15 -0.22 0.08 0.27 0.50 -0.08 0.12 0.05 7 8 9 A A A Frequencies -- 341.2898 378.5138 421.8152 Red. masses -- 7.4633 4.3953 3.3080 Frc consts -- 0.5122 0.3710 0.3468 IR Inten -- 27.5439 11.4187 25.8363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.02 0.11 0.03 0.07 -0.07 -0.01 0.01 2 6 -0.14 -0.04 0.00 0.06 -0.01 -0.14 -0.06 0.02 -0.12 3 6 -0.02 -0.20 -0.01 0.08 -0.05 0.05 -0.02 -0.01 0.25 4 6 0.00 -0.20 -0.01 0.09 -0.04 0.11 0.00 -0.01 0.18 5 6 0.09 -0.01 -0.02 0.11 0.03 -0.14 -0.05 -0.02 -0.15 6 6 0.00 0.15 0.01 0.12 0.04 0.01 -0.05 -0.02 0.09 7 1 0.25 -0.02 0.04 0.01 0.07 -0.16 -0.14 0.20 -0.06 8 1 -0.15 0.23 0.04 0.10 0.05 0.19 -0.06 -0.02 -0.05 9 1 -0.31 -0.05 0.00 0.01 0.01 -0.39 -0.08 0.05 -0.51 10 6 0.12 0.00 0.02 0.00 -0.13 -0.04 0.01 0.05 0.02 11 6 -0.07 -0.14 -0.01 -0.06 0.12 0.02 0.02 -0.02 -0.02 12 1 0.26 0.00 -0.05 0.12 0.05 -0.40 -0.09 0.02 -0.56 13 1 0.05 0.25 0.02 0.13 0.04 0.02 -0.04 -0.01 0.19 14 1 0.03 -0.27 -0.01 -0.02 0.35 -0.05 0.06 0.16 -0.08 15 16 0.11 0.23 0.04 -0.16 0.01 0.06 0.09 0.00 -0.05 16 8 -0.16 -0.01 -0.21 -0.18 -0.02 0.01 0.08 0.00 0.01 17 8 0.02 -0.23 0.11 0.11 0.00 -0.02 -0.08 0.00 -0.01 18 1 -0.19 -0.06 0.18 -0.18 0.01 -0.14 -0.05 -0.12 -0.19 19 1 0.25 0.07 0.06 0.00 -0.32 -0.22 0.13 -0.05 -0.10 10 11 12 A A A Frequencies -- 437.6298 456.5260 568.5165 Red. masses -- 4.4914 3.0043 6.3689 Frc consts -- 0.5068 0.3689 1.2128 IR Inten -- 19.9371 1.9985 3.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.12 -0.06 -0.07 0.19 -0.21 0.02 -0.01 2 6 0.05 0.07 -0.04 -0.07 -0.01 -0.10 -0.02 0.32 0.05 3 6 0.10 -0.01 -0.11 -0.08 0.02 -0.08 0.19 0.01 -0.05 4 6 -0.08 -0.04 0.08 0.06 0.01 0.15 0.14 0.02 0.00 5 6 -0.05 0.04 0.06 0.02 -0.05 0.08 -0.04 -0.29 -0.04 6 6 -0.08 0.10 -0.10 -0.01 -0.04 -0.18 -0.26 -0.03 0.04 7 1 0.12 -0.29 0.11 0.02 -0.03 0.06 0.13 -0.26 -0.01 8 1 0.11 0.03 0.34 -0.04 -0.08 0.56 -0.06 -0.19 -0.07 9 1 -0.03 0.07 -0.06 -0.04 0.00 -0.27 -0.05 0.29 0.13 10 6 0.12 -0.07 -0.03 -0.06 0.06 0.00 0.10 -0.24 -0.04 11 6 -0.16 0.01 0.01 0.09 0.01 -0.01 0.09 0.16 0.04 12 1 0.03 0.04 0.13 -0.01 -0.06 0.15 -0.05 -0.28 -0.06 13 1 -0.11 0.08 -0.33 -0.02 0.03 -0.55 -0.16 0.14 0.10 14 1 -0.23 0.32 -0.04 0.20 0.12 -0.07 0.17 0.11 0.01 15 16 0.13 -0.04 -0.07 -0.02 0.02 0.02 0.00 -0.01 0.02 16 8 -0.12 -0.11 0.17 0.08 0.03 -0.07 -0.01 0.06 -0.07 17 8 -0.09 0.05 -0.02 0.03 -0.01 0.01 0.03 -0.01 0.02 18 1 -0.16 -0.17 -0.33 -0.01 -0.04 -0.07 0.06 0.18 0.11 19 1 0.07 0.11 0.16 -0.10 0.14 0.09 0.06 -0.23 -0.04 13 14 15 A A A Frequencies -- 594.2460 658.8994 663.9857 Red. masses -- 4.3197 3.2346 9.8471 Frc consts -- 0.8987 0.8274 2.5579 IR Inten -- 24.2364 11.0570 91.4071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.09 -0.07 0.07 0.04 -0.07 0.01 0.02 0.00 2 6 -0.11 -0.04 0.08 0.05 -0.03 0.08 0.06 0.10 0.01 3 6 -0.12 0.03 -0.14 0.00 0.01 -0.21 0.06 0.02 -0.01 4 6 0.14 0.04 0.06 -0.04 -0.04 0.26 0.00 0.01 0.02 5 6 0.13 -0.05 -0.09 -0.07 0.05 -0.07 -0.04 -0.04 0.00 6 6 0.14 -0.08 0.05 -0.05 0.03 0.08 -0.09 -0.01 0.01 7 1 -0.01 -0.08 0.08 0.15 -0.31 0.11 0.08 -0.03 -0.01 8 1 -0.22 0.03 -0.16 0.07 0.03 -0.23 0.09 -0.09 -0.03 9 1 -0.02 -0.06 0.34 0.04 -0.05 0.34 0.08 0.09 0.02 10 6 -0.07 0.09 -0.04 0.00 0.00 -0.09 0.01 -0.01 -0.03 11 6 0.05 0.17 0.08 0.01 -0.09 0.01 0.15 -0.22 -0.02 12 1 0.04 -0.05 -0.20 -0.07 0.08 -0.47 -0.04 -0.04 -0.03 13 1 0.22 0.05 0.23 -0.09 -0.07 0.14 -0.09 -0.02 0.02 14 1 0.07 0.46 -0.01 0.15 0.12 -0.09 0.15 -0.09 -0.04 15 16 0.07 0.02 -0.03 -0.03 -0.02 0.03 -0.18 0.28 -0.04 16 8 -0.13 -0.14 0.09 0.07 0.07 -0.07 0.19 -0.45 0.19 17 8 -0.02 0.02 0.00 0.03 0.00 0.02 0.00 0.01 -0.06 18 1 0.06 0.01 -0.23 -0.21 -0.18 -0.10 0.44 -0.32 -0.31 19 1 -0.12 0.27 0.14 -0.11 0.23 0.18 0.13 0.02 -0.03 16 17 18 A A A Frequencies -- 741.6745 792.0216 831.1065 Red. masses -- 5.6914 1.2364 5.2141 Frc consts -- 1.8446 0.4570 2.1220 IR Inten -- 27.3739 39.9042 9.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.02 -0.01 0.06 -0.21 -0.16 -0.03 2 6 0.03 0.06 0.00 0.00 0.02 0.05 -0.02 0.30 0.01 3 6 0.05 -0.02 -0.03 0.01 0.01 0.00 0.10 0.09 0.00 4 6 0.07 -0.11 -0.02 0.00 0.00 -0.03 -0.04 -0.02 0.06 5 6 0.08 -0.20 -0.03 0.02 -0.01 0.05 0.07 0.13 0.00 6 6 -0.07 0.04 0.00 0.03 -0.01 0.05 0.26 -0.12 -0.05 7 1 0.27 0.47 -0.01 0.02 -0.17 0.07 0.02 -0.04 0.01 8 1 0.05 -0.01 0.06 -0.06 0.03 -0.53 -0.16 -0.17 0.23 9 1 -0.01 0.05 0.09 -0.02 0.06 -0.42 0.22 0.28 0.18 10 6 0.22 0.46 0.07 0.01 0.02 -0.06 0.06 -0.01 -0.01 11 6 -0.03 -0.05 0.01 -0.02 0.00 -0.03 -0.14 -0.24 -0.06 12 1 0.21 -0.18 0.02 -0.02 0.02 -0.35 -0.03 0.11 0.02 13 1 0.01 0.17 0.08 -0.01 0.06 -0.54 0.31 -0.01 0.17 14 1 -0.06 0.03 0.00 -0.07 -0.12 0.03 -0.20 -0.23 -0.01 15 16 -0.11 -0.11 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 16 8 -0.04 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.06 0.01 17 8 -0.03 -0.01 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 -0.10 -0.05 0.05 0.06 0.07 -0.27 -0.22 -0.01 19 1 0.20 0.35 0.04 0.00 0.17 0.10 0.02 -0.01 0.00 19 20 21 A A A Frequencies -- 859.5238 875.2169 899.8029 Red. masses -- 1.6822 3.5237 1.4141 Frc consts -- 0.7322 1.5903 0.6745 IR Inten -- 63.8803 14.3480 12.4401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.13 -0.04 0.00 0.00 0.02 -0.07 2 6 -0.01 0.00 -0.03 -0.08 -0.10 0.01 0.00 0.00 -0.09 3 6 -0.01 -0.01 -0.11 0.01 -0.11 0.02 0.00 -0.01 0.06 4 6 -0.01 0.01 0.02 -0.08 0.07 0.02 0.00 0.01 -0.01 5 6 -0.01 0.03 0.05 -0.07 0.20 0.01 0.02 -0.03 0.10 6 6 0.01 -0.01 0.05 0.02 -0.03 -0.03 0.00 0.00 0.03 7 1 0.23 0.48 -0.17 0.42 -0.21 0.05 -0.12 -0.16 0.05 8 1 -0.04 0.02 -0.14 -0.20 0.07 0.08 0.04 -0.02 0.44 9 1 0.00 -0.03 0.26 -0.18 -0.09 -0.09 0.02 -0.05 0.52 10 6 0.05 -0.03 0.18 0.29 -0.01 -0.07 -0.01 0.01 -0.06 11 6 0.01 0.01 0.00 0.07 0.13 -0.01 -0.02 0.03 -0.05 12 1 -0.07 0.06 -0.35 -0.21 0.16 0.12 -0.03 0.02 -0.54 13 1 -0.03 0.01 -0.38 -0.01 -0.09 0.14 -0.01 0.04 -0.19 14 1 0.01 0.01 0.00 0.14 0.02 -0.01 -0.06 -0.18 0.03 15 16 0.01 0.01 -0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.03 -0.03 0.00 0.00 -0.01 0.01 17 8 -0.03 -0.01 -0.04 0.01 0.00 0.00 0.01 0.00 0.02 18 1 0.02 0.01 0.00 0.25 0.19 0.07 0.12 0.14 0.13 19 1 -0.09 -0.43 -0.25 0.46 0.07 0.02 0.11 0.14 0.07 22 23 24 A A A Frequencies -- 947.6284 973.6993 985.0009 Red. masses -- 1.5869 1.7442 1.7306 Frc consts -- 0.8396 0.9743 0.9893 IR Inten -- 4.3995 9.5214 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 -0.01 0.00 -0.11 -0.01 0.02 -0.13 2 6 -0.01 0.01 -0.11 0.00 0.00 0.09 0.01 -0.01 0.07 3 6 0.01 0.00 0.06 0.01 0.01 0.00 0.00 0.00 -0.02 4 6 -0.01 0.00 -0.06 -0.01 0.00 -0.12 0.00 0.00 0.06 5 6 -0.02 0.03 -0.07 -0.02 0.02 0.09 0.00 0.00 -0.11 6 6 0.01 -0.01 0.10 0.00 0.00 0.01 0.01 -0.01 0.15 7 1 -0.13 -0.10 0.03 0.03 0.00 0.00 0.05 0.02 -0.01 8 1 -0.02 0.01 -0.21 0.03 -0.05 0.48 0.04 -0.04 0.52 9 1 0.04 -0.03 0.48 -0.01 0.04 -0.40 -0.03 0.02 -0.26 10 6 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 11 6 0.04 -0.04 0.09 0.06 -0.06 0.12 -0.03 0.02 -0.05 12 1 0.01 0.00 0.35 -0.05 0.05 -0.37 0.04 -0.04 0.44 13 1 -0.06 0.01 -0.50 -0.04 -0.04 -0.07 -0.03 0.06 -0.57 14 1 0.08 0.32 -0.03 0.06 0.42 -0.03 -0.01 -0.18 0.01 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.03 -0.01 0.02 -0.03 0.01 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.15 -0.22 -0.22 -0.17 -0.29 -0.30 0.06 0.12 0.13 19 1 0.16 0.07 0.03 0.00 -0.01 0.00 -0.06 -0.01 0.00 25 26 27 A A A Frequencies -- 1061.3810 1069.6364 1105.2634 Red. masses -- 5.3174 3.8132 1.3012 Frc consts -- 3.5293 2.5705 0.9366 IR Inten -- 231.5233 10.1974 33.3065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.05 0.19 0.02 0.00 0.00 0.00 2 6 0.02 0.01 -0.04 0.18 0.05 0.00 0.00 0.00 -0.02 3 6 -0.01 -0.03 0.10 -0.13 -0.17 -0.02 0.00 -0.01 0.08 4 6 -0.01 0.03 -0.02 -0.12 0.16 0.03 0.00 0.00 -0.01 5 6 0.02 0.01 0.00 0.18 -0.01 -0.02 0.00 -0.01 0.00 6 6 -0.02 -0.03 0.00 -0.04 -0.19 -0.01 0.00 0.00 0.00 7 1 0.65 -0.16 0.08 0.03 0.01 -0.01 0.70 -0.01 0.00 8 1 0.05 -0.05 -0.01 0.29 -0.30 -0.05 0.00 0.00 0.01 9 1 -0.04 -0.01 0.14 -0.39 0.01 0.01 -0.01 -0.01 0.08 10 6 -0.02 0.00 -0.07 -0.04 0.00 0.01 -0.01 0.00 -0.03 11 6 0.07 -0.05 -0.02 0.03 -0.06 -0.01 -0.02 0.01 0.02 12 1 -0.07 0.00 0.04 -0.42 -0.06 0.04 0.00 -0.01 0.02 13 1 0.01 0.01 0.00 0.19 0.27 0.01 0.01 0.01 0.00 14 1 0.00 0.07 -0.02 -0.05 0.08 -0.01 -0.05 0.01 0.02 15 16 0.06 0.02 0.20 0.00 -0.01 -0.02 -0.01 0.00 -0.05 16 8 -0.04 0.03 0.02 -0.04 0.05 0.01 0.02 -0.01 -0.01 17 8 -0.11 -0.04 -0.40 0.01 0.00 0.05 0.02 0.01 0.08 18 1 0.00 -0.04 -0.01 0.19 -0.08 -0.17 0.02 -0.01 -0.04 19 1 -0.47 0.14 0.14 0.21 -0.01 -0.02 -0.68 0.00 0.07 28 29 30 A A A Frequencies -- 1111.7233 1147.9983 1155.8129 Red. masses -- 4.9009 1.2355 1.3345 Frc consts -- 3.5687 0.9593 1.0504 IR Inten -- 32.2401 8.7195 8.4578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.02 0.03 0.00 0.07 0.06 0.00 2 6 -0.03 -0.09 -0.01 -0.01 -0.01 0.00 -0.05 0.03 0.01 3 6 -0.02 0.09 0.00 -0.01 0.02 0.01 0.03 0.02 0.00 4 6 0.08 0.05 0.04 0.02 0.04 -0.03 0.02 0.01 0.01 5 6 -0.02 0.00 -0.01 -0.01 -0.03 0.00 -0.04 -0.07 0.00 6 6 -0.07 0.07 0.01 0.02 -0.01 0.00 0.08 -0.04 -0.01 7 1 0.06 -0.03 0.00 0.01 -0.03 0.01 -0.05 -0.04 0.03 8 1 -0.10 0.07 0.01 -0.10 0.20 0.02 -0.25 0.51 0.06 9 1 0.25 -0.06 -0.01 -0.09 -0.01 0.00 -0.37 0.01 0.03 10 6 0.07 -0.04 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 11 6 0.28 -0.21 -0.20 0.02 -0.04 -0.06 0.00 -0.02 0.02 12 1 0.17 0.01 0.03 -0.27 -0.05 0.00 -0.44 -0.11 0.04 13 1 -0.07 0.04 0.01 0.02 -0.01 -0.01 -0.08 -0.35 -0.02 14 1 -0.31 -0.10 0.04 0.65 -0.03 -0.25 -0.30 -0.01 0.11 15 16 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.24 0.16 0.13 -0.03 0.00 0.07 0.00 0.01 -0.02 17 8 0.01 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.59 -0.10 -0.27 -0.53 0.02 0.26 0.20 -0.04 -0.12 19 1 -0.10 -0.09 -0.04 -0.07 -0.03 -0.02 -0.02 -0.04 -0.03 31 32 33 A A A Frequencies -- 1159.3204 1206.9415 1231.1912 Red. masses -- 1.4580 1.1232 1.1540 Frc consts -- 1.1545 0.9640 1.0306 IR Inten -- 15.2012 44.3283 46.5650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.00 2 6 0.03 -0.09 -0.01 0.00 0.02 0.00 0.01 0.02 0.00 3 6 -0.01 0.07 0.00 -0.03 0.00 0.00 -0.07 0.00 0.01 4 6 -0.02 0.08 0.01 0.01 0.00 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.04 -0.01 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 1 0.03 -0.08 0.03 0.29 0.48 -0.31 0.36 -0.31 0.21 8 1 -0.25 0.32 0.04 -0.08 0.14 0.02 -0.10 0.17 0.02 9 1 0.41 -0.05 -0.04 0.26 0.03 -0.01 0.37 0.05 -0.03 10 6 0.04 -0.03 0.00 -0.04 -0.08 -0.01 -0.05 0.03 0.01 11 6 -0.07 -0.02 0.04 0.00 -0.01 0.00 -0.03 0.00 0.00 12 1 -0.22 -0.07 0.01 -0.06 -0.01 0.00 0.23 0.00 -0.02 13 1 0.29 0.65 0.03 -0.07 -0.14 -0.01 -0.19 -0.38 -0.02 14 1 -0.14 -0.02 0.05 0.00 0.02 -0.01 0.03 -0.04 0.00 15 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 16 8 0.03 -0.01 -0.03 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 0.00 -0.07 -0.08 -0.01 0.01 0.03 -0.05 -0.02 -0.02 19 1 0.07 -0.07 -0.05 0.35 0.42 0.40 0.35 -0.26 -0.31 34 35 36 A A A Frequencies -- 1245.0048 1251.2855 1272.6885 Red. masses -- 1.2898 1.1129 1.5561 Frc consts -- 1.1779 1.0267 1.4851 IR Inten -- 8.3073 12.7666 53.7210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.05 -0.04 -0.01 2 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.04 0.00 3 6 0.04 -0.05 -0.01 0.00 0.00 0.00 0.06 -0.01 0.00 4 6 -0.09 -0.01 0.00 0.02 -0.01 0.00 -0.07 -0.07 -0.01 5 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.03 0.01 6 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.06 0.00 0.00 7 1 -0.29 0.07 -0.05 0.08 -0.05 0.04 0.32 -0.06 0.06 8 1 -0.34 0.45 0.06 0.06 -0.07 -0.01 0.00 0.04 0.00 9 1 0.13 0.01 -0.01 0.02 0.01 0.00 -0.16 0.03 0.01 10 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.12 0.03 0.01 11 6 -0.01 0.00 0.01 -0.03 -0.08 -0.02 0.00 0.02 0.00 12 1 0.46 0.03 -0.04 -0.12 -0.01 0.01 0.01 -0.02 -0.01 13 1 -0.05 -0.12 -0.01 0.02 0.05 0.00 0.23 0.37 0.01 14 1 0.24 0.19 -0.12 -0.13 0.68 -0.14 0.47 -0.05 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.28 0.09 0.04 0.23 0.30 0.55 0.47 0.01 -0.21 19 1 -0.31 0.06 0.09 0.07 -0.04 -0.06 0.33 -0.04 -0.10 37 38 39 A A A Frequencies -- 1281.5376 1301.6226 1348.2436 Red. masses -- 1.8429 1.3331 4.2460 Frc consts -- 1.7833 1.3307 4.5474 IR Inten -- 21.2128 20.9772 3.3108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.00 2 6 0.03 0.05 0.00 0.05 0.00 0.00 0.14 -0.11 -0.02 3 6 0.04 -0.13 -0.01 0.04 0.02 0.00 0.24 -0.05 -0.02 4 6 -0.04 -0.14 0.00 -0.05 0.01 0.01 0.21 0.05 -0.01 5 6 -0.01 0.05 0.00 -0.04 0.00 0.00 0.11 0.15 0.00 6 6 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.17 0.07 0.02 7 1 -0.11 -0.06 0.06 0.19 0.00 0.01 0.12 0.03 0.02 8 1 -0.08 0.12 0.02 -0.17 0.22 0.03 -0.32 0.16 0.04 9 1 0.63 0.09 -0.04 -0.39 -0.03 0.03 -0.43 -0.16 0.02 10 6 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.18 0.07 0.02 11 6 0.13 0.07 -0.03 0.11 0.02 -0.03 -0.12 -0.06 0.01 12 1 -0.60 -0.01 0.05 0.38 0.04 -0.03 -0.45 0.10 0.04 13 1 0.02 0.07 0.00 0.11 0.21 0.01 -0.25 -0.13 0.01 14 1 -0.19 0.00 0.08 -0.40 0.06 0.12 0.08 -0.10 -0.02 15 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.02 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.18 0.05 0.09 -0.48 0.02 0.22 0.11 -0.05 -0.09 19 1 -0.14 -0.05 -0.06 0.20 0.00 -0.03 0.13 0.03 -0.02 40 41 42 A A A Frequencies -- 1477.2313 1535.3371 1644.2634 Red. masses -- 4.6906 4.9116 10.4547 Frc consts -- 6.0308 6.8215 16.6534 IR Inten -- 19.1628 36.2936 0.9912 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.13 -0.03 0.01 0.23 0.02 0.12 0.15 0.00 2 6 0.02 0.18 0.01 -0.21 -0.07 0.01 -0.31 -0.11 0.01 3 6 -0.24 -0.10 0.01 0.22 -0.16 -0.03 0.17 0.41 0.02 4 6 0.26 -0.06 -0.02 0.18 0.18 0.00 -0.14 -0.28 -0.01 5 6 -0.05 0.17 0.02 -0.20 0.05 0.02 0.39 0.18 -0.02 6 6 -0.18 -0.15 0.00 0.03 -0.23 -0.02 -0.28 -0.38 -0.01 7 1 -0.08 -0.02 0.02 -0.08 0.03 -0.01 0.13 0.00 0.00 8 1 -0.23 0.48 0.06 0.21 -0.12 -0.03 0.06 0.09 0.00 9 1 -0.09 0.14 0.02 0.50 -0.01 -0.04 0.03 -0.02 0.00 10 6 0.08 -0.01 -0.01 -0.07 0.05 0.01 0.01 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 -0.01 0.02 0.04 0.00 12 1 0.06 0.15 0.01 0.47 0.09 -0.03 -0.19 0.06 0.02 13 1 0.16 0.51 0.03 0.19 0.17 0.00 0.01 0.15 0.01 14 1 0.03 -0.06 0.01 -0.07 -0.06 0.04 0.06 0.04 -0.05 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 -0.01 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 0.09 0.00 -0.05 -0.11 -0.05 -0.02 0.11 0.03 0.03 19 1 -0.09 -0.02 -0.01 -0.09 0.02 0.03 0.15 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.3643 2646.5071 2657.8488 Red. masses -- 10.5790 1.0839 1.0856 Frc consts -- 16.9562 4.4727 4.5184 IR Inten -- 19.5300 50.5723 109.9762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.35 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.38 -0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.39 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.31 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.12 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.03 0.04 0.00 -0.01 -0.01 -0.02 0.36 0.56 8 1 0.04 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 11 6 -0.01 0.03 0.00 -0.03 0.02 -0.08 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.01 -0.01 0.25 0.21 0.77 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 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 0.18 0.03 -0.01 0.09 -0.48 0.22 0.00 -0.01 0.00 19 1 0.09 -0.01 -0.05 0.00 0.01 -0.01 0.07 -0.54 0.51 46 47 48 A A A Frequencies -- 2713.5406 2727.2097 2747.5782 Red. masses -- 1.0463 1.0482 1.0696 Frc consts -- 4.5394 4.5933 4.7575 IR Inten -- 67.9003 94.1996 26.3276 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 -0.03 -0.05 -0.01 0.36 0.64 0.00 0.01 0.02 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.39 -0.27 0.01 9 1 0.00 0.00 0.00 0.01 -0.10 -0.01 -0.02 0.35 0.03 10 6 0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 11 6 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.06 0.00 0.00 0.01 0.00 -0.05 0.62 0.05 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.21 -0.05 14 1 -0.17 -0.10 -0.51 -0.01 -0.01 -0.03 0.01 0.00 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 -0.72 0.39 0.01 -0.05 0.03 -0.01 0.03 -0.02 19 1 0.00 -0.03 0.03 -0.06 0.45 -0.48 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.1885 2757.7551 2767.1904 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7753 4.8016 4.8689 IR Inten -- 48.7246 202.7001 134.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.01 7 1 0.00 -0.02 -0.03 0.00 0.02 0.04 0.00 0.02 0.04 8 1 0.52 0.36 -0.01 0.22 0.15 -0.01 0.45 0.31 -0.01 9 1 0.03 -0.42 -0.03 -0.05 0.69 0.06 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.05 -0.02 0.28 0.02 0.03 -0.33 -0.03 13 1 0.09 -0.04 -0.01 -0.54 0.25 0.06 0.55 -0.26 -0.06 14 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 19 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.00 0.03 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 -- 795.734802542.625683064.91444 X 1.00000 0.00052 -0.00226 Y -0.00047 0.99981 0.01969 Z 0.00227 -0.01969 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10885 0.03406 0.02826 Rotational constants (GHZ): 2.26802 0.70979 0.58884 1 imaginary frequencies ignored. Zero-point vibrational energy 355794.4 (Joules/Mol) 85.03691 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.86 211.81 324.17 366.87 436.28 (Kelvin) 491.04 544.60 606.90 629.65 656.84 817.97 854.99 948.01 955.33 1067.10 1139.54 1195.78 1236.66 1259.24 1294.61 1363.42 1400.93 1417.19 1527.09 1538.97 1590.23 1599.52 1651.71 1662.95 1668.00 1736.52 1771.41 1791.28 1800.32 1831.11 1843.84 1872.74 1939.82 2125.40 2209.00 2365.73 2373.06 3807.73 3824.05 3904.17 3923.84 3953.15 3959.78 3967.79 3981.36 Zero-point correction= 0.135515 (Hartree/Particle) Thermal correction to Energy= 0.144103 Thermal correction to Enthalpy= 0.145047 Thermal correction to Gibbs Free Energy= 0.101718 Sum of electronic and zero-point Energies= 0.057626 Sum of electronic and thermal Energies= 0.066214 Sum of electronic and thermal Enthalpies= 0.067158 Sum of electronic and thermal Free Energies= 0.023829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.426 34.556 91.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 88.648 28.594 19.722 Vibration 1 0.604 1.949 3.441 Vibration 2 0.617 1.906 2.708 Vibration 3 0.650 1.802 1.916 Vibration 4 0.665 1.754 1.696 Vibration 5 0.695 1.668 1.399 Vibration 6 0.721 1.593 1.206 Vibration 7 0.749 1.516 1.045 Vibration 8 0.784 1.423 0.886 Vibration 9 0.798 1.388 0.834 Vibration 10 0.815 1.346 0.776 Vibration 11 0.925 1.099 0.507 Vibration 12 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.163358D-46 -46.786860 -107.730726 Total V=0 0.351201D+16 15.545556 35.794966 Vib (Bot) 0.214065D-60 -60.669455 -139.696583 Vib (Bot) 1 0.203815D+01 0.309235 0.712040 Vib (Bot) 2 0.137847D+01 0.139396 0.320972 Vib (Bot) 3 0.875956D+00 -0.057518 -0.132440 Vib (Bot) 4 0.763587D+00 -0.117141 -0.269728 Vib (Bot) 5 0.626019D+00 -0.203413 -0.468375 Vib (Bot) 6 0.543624D+00 -0.264701 -0.609497 Vib (Bot) 7 0.478168D+00 -0.320419 -0.737793 Vib (Bot) 8 0.415693D+00 -0.381228 -0.877809 Vib (Bot) 9 0.395761D+00 -0.402567 -0.926945 Vib (Bot) 10 0.373639D+00 -0.427548 -0.984465 Vib (Bot) 11 0.271111D+00 -0.566853 -1.305228 Vib (Bot) 12 0.252762D+00 -0.597288 -1.375307 Vib (V=0) 0.460215D+02 1.662961 3.829109 Vib (V=0) 1 0.259858D+01 0.414736 0.954965 Vib (V=0) 2 0.196635D+01 0.293660 0.676177 Vib (V=0) 3 0.150861D+01 0.178578 0.411190 Vib (V=0) 4 0.141272D+01 0.150057 0.345520 Vib (V=0) 5 0.130119D+01 0.114339 0.263276 Vib (V=0) 6 0.123860D+01 0.092930 0.213980 Vib (V=0) 7 0.119184D+01 0.076219 0.175500 Vib (V=0) 8 0.115023D+01 0.060785 0.139963 Vib (V=0) 9 0.113767D+01 0.056017 0.128985 Vib (V=0) 10 0.112418D+01 0.050838 0.117058 Vib (V=0) 11 0.106877D+01 0.028885 0.066510 Vib (V=0) 12 0.106026D+01 0.025411 0.058512 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891417D+06 5.950081 13.700568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001712 0.000013202 -0.000000186 2 6 -0.000013699 0.000016434 -0.000001054 3 6 0.000022561 -0.000027802 -0.000002503 4 6 -0.000030939 0.000004136 0.000006840 5 6 0.000010455 -0.000003594 0.000006750 6 6 0.000008143 -0.000012810 -0.000000608 7 1 0.000016231 0.000002873 0.000000096 8 1 0.000000465 -0.000002627 -0.000002029 9 1 0.000003279 -0.000000039 -0.000002271 10 6 -0.000027272 0.000029362 -0.000011514 11 6 -0.000101563 0.000071161 0.000051221 12 1 0.000002344 0.000000636 0.000000650 13 1 -0.000000643 0.000002329 0.000000816 14 1 0.000012488 -0.000015963 -0.000000478 15 16 0.000012585 -0.000038340 0.000029454 16 8 0.000065658 -0.000005054 -0.000067867 17 8 0.000004517 0.000006250 -0.000000324 18 1 0.000009793 -0.000033444 -0.000005793 19 1 0.000007308 -0.000006709 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101563 RMS 0.000025358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094957 RMS 0.000012162 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 --- -0.00028 0.00397 0.00760 0.01150 0.01231 Eigenvalues --- 0.01753 0.01861 0.02307 0.02663 0.02775 Eigenvalues --- 0.02987 0.03308 0.03639 0.04370 0.04640 Eigenvalues --- 0.05599 0.07819 0.08465 0.08842 0.09077 Eigenvalues --- 0.09174 0.10920 0.11120 0.11196 0.11230 Eigenvalues --- 0.14455 0.15091 0.15388 0.15734 0.15883 Eigenvalues --- 0.16758 0.19717 0.20911 0.24228 0.24991 Eigenvalues --- 0.25140 0.25560 0.26350 0.26493 0.27451 Eigenvalues --- 0.28065 0.28144 0.35831 0.37901 0.40825 Eigenvalues --- 0.48029 0.49703 0.52429 0.53082 0.54056 Eigenvalues --- 0.68843 Eigenvalue 1 is -2.81D-04 should be greater than 0.000000 Eigenvector: D39 D40 D20 D41 D42 1 0.27601 0.27589 -0.26883 0.26646 0.26633 D22 D37 D38 D21 D17 1 -0.26089 0.26040 0.26027 -0.26011 -0.24765 Angle between quadratic step and forces= 84.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378514 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 -0.00001 0.00000 0.00000 0.00000 2.63216 R2 2.64616 -0.00001 0.00000 -0.00005 -0.00005 2.64611 R3 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R4 2.66511 -0.00001 0.00000 -0.00005 -0.00005 2.66507 R5 2.05769 0.00000 0.00000 0.00002 0.00002 2.05771 R6 2.65343 0.00001 0.00000 0.00005 0.00005 2.65348 R7 2.81779 0.00000 0.00000 -0.00002 -0.00002 2.81777 R8 2.65688 -0.00001 0.00000 -0.00001 -0.00001 2.65688 R9 2.84195 0.00001 0.00000 0.00010 0.00010 2.84205 R10 2.63293 0.00000 0.00000 0.00001 0.00001 2.63294 R11 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R13 2.09605 0.00000 0.00000 0.00004 0.00004 2.09609 R14 3.45022 -0.00002 0.00000 -0.00035 -0.00036 3.44986 R15 2.10125 0.00000 0.00000 -0.00005 -0.00005 2.10119 R16 2.10018 -0.00001 0.00000 -0.00003 -0.00003 2.10014 R17 2.69912 0.00009 0.00000 0.00027 0.00027 2.69939 R18 2.09800 -0.00002 0.00000 -0.00007 -0.00007 2.09793 R19 3.18129 0.00003 0.00000 0.00031 0.00031 3.18160 R20 2.77119 0.00000 0.00000 -0.00005 -0.00005 2.77113 A1 2.09331 0.00000 0.00000 -0.00003 -0.00003 2.09328 A2 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09556 A3 2.09430 0.00000 0.00000 0.00005 0.00005 2.09435 A4 2.10986 0.00001 0.00000 0.00006 0.00006 2.10992 A5 2.08598 0.00000 0.00000 -0.00001 0.00000 2.08597 A6 2.08734 -0.00001 0.00000 -0.00006 -0.00006 2.08728 A7 2.07673 -0.00001 0.00000 -0.00002 -0.00002 2.07671 A8 2.04245 0.00000 0.00000 0.00008 0.00008 2.04253 A9 2.16400 0.00001 0.00000 -0.00006 -0.00006 2.16394 A10 2.08973 0.00000 0.00000 -0.00006 -0.00006 2.08967 A11 2.14191 -0.00001 0.00000 0.00046 0.00045 2.14237 A12 2.05146 0.00000 0.00000 -0.00040 -0.00040 2.05106 A13 2.10819 0.00000 0.00000 0.00006 0.00006 2.10825 A14 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A15 2.08686 0.00000 0.00000 -0.00003 -0.00003 2.08683 A16 2.08851 0.00000 0.00000 -0.00001 -0.00001 2.08850 A17 2.09656 0.00000 0.00000 0.00004 0.00004 2.09660 A18 2.09812 0.00000 0.00000 -0.00003 -0.00003 2.09809 A19 1.91540 0.00001 0.00000 0.00003 0.00004 1.91544 A20 2.03106 0.00002 0.00000 -0.00042 -0.00043 2.03063 A21 1.91076 -0.00001 0.00000 0.00030 0.00030 1.91106 A22 1.86657 -0.00002 0.00000 0.00010 0.00010 1.86667 A23 1.85041 0.00000 0.00000 -0.00007 -0.00007 1.85035 A24 1.88085 0.00000 0.00000 0.00008 0.00008 1.88093 A25 1.94056 0.00000 0.00000 -0.00022 -0.00022 1.94035 A26 1.96030 -0.00001 0.00000 0.00067 0.00067 1.96097 A27 1.96308 -0.00001 0.00000 -0.00034 -0.00034 1.96274 A28 1.90160 0.00000 0.00000 -0.00043 -0.00043 1.90117 A29 1.90463 0.00002 0.00000 0.00058 0.00058 1.90521 A30 1.78699 0.00000 0.00000 -0.00026 -0.00026 1.78673 A31 1.74480 -0.00001 0.00000 -0.00090 -0.00091 1.74389 A32 1.84941 0.00001 0.00000 0.00074 0.00074 1.85015 A33 1.89980 0.00000 0.00000 0.00013 0.00013 1.89993 A34 2.03941 -0.00001 0.00000 -0.00012 -0.00013 2.03928 D1 0.00248 0.00000 0.00000 -0.00009 -0.00009 0.00239 D2 3.13854 0.00000 0.00000 -0.00003 -0.00003 3.13852 D3 -3.13731 0.00000 0.00000 -0.00010 -0.00010 -3.13741 D4 -0.00125 0.00000 0.00000 -0.00004 -0.00004 -0.00129 D5 0.00385 0.00000 0.00000 0.00011 0.00011 0.00396 D6 -3.13894 0.00000 0.00000 0.00016 0.00016 -3.13879 D7 -3.13954 0.00000 0.00000 0.00013 0.00013 -3.13942 D8 0.00085 0.00000 0.00000 0.00017 0.00017 0.00102 D9 -0.00902 0.00000 0.00000 -0.00013 -0.00013 -0.00915 D10 3.13554 0.00000 0.00000 0.00014 0.00014 3.13567 D11 3.13810 0.00000 0.00000 -0.00019 -0.00019 3.13791 D12 -0.00052 0.00000 0.00000 0.00008 0.00008 -0.00044 D13 0.00923 0.00000 0.00000 0.00032 0.00032 0.00956 D14 3.13634 0.00000 0.00000 0.00015 0.00015 3.13650 D15 -3.13554 0.00000 0.00000 0.00003 0.00003 -3.13551 D16 -0.00844 0.00001 0.00000 -0.00014 -0.00014 -0.00857 D17 1.05858 0.00000 0.00000 0.00634 0.00634 1.06492 D18 -3.10273 0.00000 0.00000 0.00619 0.00619 -3.09654 D19 -0.96557 0.00000 0.00000 0.00623 0.00623 -0.95934 D20 -2.07988 0.00000 0.00000 0.00662 0.00662 -2.07326 D21 0.04199 0.00000 0.00000 0.00647 0.00647 0.04846 D22 2.17916 0.00000 0.00000 0.00651 0.00651 2.18567 D23 -0.00307 0.00000 0.00000 -0.00030 -0.00030 -0.00337 D24 3.13806 0.00000 0.00000 -0.00029 -0.00029 3.13777 D25 -3.13092 0.00000 0.00000 -0.00015 -0.00015 -3.13106 D26 0.01021 0.00000 0.00000 -0.00014 -0.00014 0.01007 D27 -1.63665 0.00001 0.00000 -0.00441 -0.00441 -1.64106 D28 0.49942 -0.00001 0.00000 -0.00464 -0.00464 0.49478 D29 2.50451 -0.00001 0.00000 -0.00476 -0.00476 2.49975 D30 1.49076 0.00001 0.00000 -0.00458 -0.00458 1.48618 D31 -2.65636 0.00000 0.00000 -0.00481 -0.00481 -2.66116 D32 -0.65127 -0.00001 0.00000 -0.00493 -0.00493 -0.65619 D33 -0.00356 0.00000 0.00000 0.00008 0.00008 -0.00347 D34 3.13923 0.00000 0.00000 0.00004 0.00004 3.13927 D35 3.13850 0.00000 0.00000 0.00007 0.00007 3.13857 D36 -0.00190 0.00000 0.00000 0.00003 0.00003 -0.00187 D37 -0.44992 -0.00001 0.00000 -0.00709 -0.00709 -0.45701 D38 1.52313 -0.00001 0.00000 -0.00707 -0.00707 1.51606 D39 1.69757 0.00000 0.00000 -0.00726 -0.00726 1.69031 D40 -2.61257 0.00001 0.00000 -0.00723 -0.00723 -2.61981 D41 -2.60267 -0.00001 0.00000 -0.00725 -0.00725 -2.60991 D42 -0.62962 -0.00001 0.00000 -0.00722 -0.00722 -0.63684 D43 -1.05754 0.00000 0.00000 0.00259 0.00259 -1.05496 D44 1.10044 -0.00001 0.00000 0.00246 0.00246 1.10290 D45 3.11587 0.00001 0.00000 0.00282 0.00282 3.11869 D46 0.98227 0.00000 0.00000 0.00300 0.00299 0.98526 D47 -0.95152 -0.00001 0.00000 0.00253 0.00253 -0.94900 Item Value Threshold Converged? 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:43:21 2018.