Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11876. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_pr od_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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_irc_rpod_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.13622 1.22291 0. C -3.36791 0.90238 0.57142 C -4.41823 1.83486 0.55847 C -4.2254 3.0944 -0.04029 C -2.9849 3.40302 -0.61914 C -1.94326 2.47474 -0.59569 H -5.91564 2.02381 2.09152 H -1.32555 0.49573 0.01214 H -3.51754 -0.07656 1.02302 C -5.74262 1.49217 1.13722 C -5.311 4.13036 -0.06384 H -2.83291 4.37154 -1.09452 H -0.98385 2.72127 -1.04661 H -5.24051 4.78787 -0.95618 S -7.03929 2.00397 -0.05765 O -6.65473 3.63032 -0.10832 O -6.76198 1.3145 -1.31288 H -5.84392 0.41529 1.35821 H -5.28286 4.75397 0.85558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,18) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4344 estimate D2E/DX2 ! ! R18 R(11,19) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0995 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.947 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9525 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2574 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8649 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8764 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6981 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6619 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6187 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5559 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6785 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7618 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4399 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9203 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6393 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9469 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0238 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3928 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1684 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.6346 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.4845 estimate D2E/DX2 ! ! A23 A(7,10,18) 106.3685 estimate D2E/DX2 ! ! A24 A(15,10,18) 109.7172 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0458 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9428 estimate D2E/DX2 ! ! A27 A(4,11,19) 110.8579 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9398 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.3239 estimate D2E/DX2 ! ! A30 A(16,11,19) 104.1812 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3793 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0972 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9516 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6144 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3193 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2669 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9495 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3632 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6194 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5688 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3128 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6282 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2733 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.958 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2091 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2618 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4578 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.5962 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.2643 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -11.828 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0871 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0524 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 166.4886 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4521 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2771 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8493 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -149.9686 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.8879 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 87.5962 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.7455 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.8262 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -91.6897 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4487 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9932 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2813 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.2807 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.5416 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 61.6826 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 178.5049 estimate D2E/DX2 ! ! D41 D(18,10,15,16) 177.497 estimate D2E/DX2 ! ! D42 D(18,10,15,17) -65.6806 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.1344 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.5583 estimate D2E/DX2 ! ! D45 D(19,11,16,15) -118.961 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.4465 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.6879 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 -2.136223 1.222910 0.000000 2 6 0 -3.367910 0.902382 0.571415 3 6 0 -4.418230 1.834862 0.558470 4 6 0 -4.225397 3.094397 -0.040289 5 6 0 -2.984896 3.403023 -0.619138 6 6 0 -1.943265 2.474740 -0.595688 7 1 0 -5.915636 2.023810 2.091519 8 1 0 -1.325550 0.495733 0.012136 9 1 0 -3.517539 -0.076560 1.023015 10 6 0 -5.742618 1.492168 1.137218 11 6 0 -5.310999 4.130363 -0.063837 12 1 0 -2.832912 4.371543 -1.094519 13 1 0 -0.983853 2.721268 -1.046607 14 1 0 -5.240512 4.787868 -0.956180 15 16 0 -7.039287 2.003967 -0.057646 16 8 0 -6.654730 3.630323 -0.108321 17 8 0 -6.761981 1.314496 -1.312881 18 1 0 -5.843919 0.415290 1.358205 19 1 0 -5.282858 4.753965 0.855584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.427742 1.404585 0.000000 4 C 2.805127 2.431953 1.407880 0.000000 5 C 2.420015 2.795947 2.429061 1.403267 0.000000 6 C 1.399698 2.421581 2.804813 2.429109 1.395441 7 H 4.393160 3.171628 2.151317 2.923640 4.223639 8 H 1.089093 2.156245 3.414150 3.894216 3.406504 9 H 2.154812 1.088420 2.163465 3.418574 3.884311 10 C 3.791022 2.511418 1.485393 2.501124 3.786976 11 C 4.305411 3.820864 2.540399 1.500770 2.499628 12 H 3.405472 3.885439 3.417654 2.163681 1.089549 13 H 2.160653 3.407355 3.893191 3.414602 2.156778 14 H 4.822843 4.575717 3.419146 2.176502 2.668182 15 S 4.965220 3.884355 2.697802 3.017833 4.325589 16 O 5.120964 4.325146 2.944524 2.488675 3.712180 17 O 4.809333 3.903861 3.043995 3.349895 4.371452 18 H 4.030382 2.643278 2.165029 3.428267 4.583715 19 H 4.806421 4.310739 3.058925 2.162170 3.046388 6 7 8 9 10 6 C 0.000000 7 H 4.817069 0.000000 8 H 2.160438 5.265714 0.000000 9 H 3.407003 3.362161 2.480768 0.000000 10 C 4.289929 1.106015 4.665746 2.724872 0.000000 11 C 3.790196 3.073876 5.394452 4.700633 2.930683 12 H 2.153640 5.016560 4.303339 4.973760 4.662386 13 H 1.088382 5.887000 2.488112 4.304735 5.378255 14 H 4.043804 4.169446 5.889566 5.527071 3.936504 15 S 5.145926 2.425262 5.909859 4.230736 1.836025 16 O 4.875531 2.822488 6.183876 4.986268 2.637238 17 O 5.008049 3.579017 5.655159 4.232948 2.659634 18 H 4.824327 1.769245 4.715298 2.401315 1.103976 19 H 4.295805 3.062954 5.874030 5.145712 3.306058 11 12 13 14 15 11 C 0.000000 12 H 2.694696 0.000000 13 H 4.655704 2.478855 0.000000 14 H 1.110656 2.447244 4.732669 0.000000 15 S 2.740178 4.937015 6.177447 3.434102 0.000000 16 O 1.434445 4.016004 5.819416 2.014643 1.671971 17 O 3.405080 4.983051 5.952871 3.808729 1.458727 18 H 4.013474 5.543821 5.892444 4.983966 2.440785 19 H 1.111308 3.154581 5.121683 1.812576 3.388439 16 17 18 19 16 O 0.000000 17 O 2.612570 0.000000 18 H 3.625541 2.964137 0.000000 19 H 2.018345 4.326661 4.403580 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 -2.823599 -0.914060 0.155638 2 6 0 -1.609142 -1.421630 -0.306717 3 6 0 -0.509688 -0.567413 -0.492112 4 6 0 -0.635836 0.804639 -0.202829 5 6 0 -1.859768 1.302822 0.269360 6 6 0 -2.950280 0.449804 0.443706 7 1 0 1.001260 -0.815908 -2.003221 8 1 0 -3.672594 -1.581115 0.298363 9 1 0 -1.511392 -2.484831 -0.518161 10 6 0 0.796152 -1.103044 -0.955008 11 6 0 0.504441 1.760011 -0.401184 12 1 0 -1.960523 2.361511 0.506305 13 1 0 -3.896463 0.843460 0.810241 14 1 0 0.466645 2.608566 0.314415 15 16 0 2.114465 -0.397451 0.110440 16 8 0 1.818802 1.214420 -0.221135 17 8 0 1.795559 -0.763000 1.486142 18 1 0 0.839492 -2.205623 -0.920284 19 1 0 0.513569 2.155033 -1.439876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722557 0.7881007 0.6593314 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335829560230 -1.727323052623 0.294113297990 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 -3.040838364491 -2.686492236307 -0.579611740574 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 -0.963170754855 -1.072254965588 -0.929956491948 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 -1.201555895224 1.520548069033 -0.383291119542 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 -3.514452583636 2.461977361391 0.509017098290 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 -5.575222135767 0.850005693838 0.838483102069 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 1.892106568254 -1.541842867674 -3.785539989178 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 -6.940197011270 -2.987873658133 0.563824921371 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 -2.856116097421 -4.695649908289 -0.979182352477 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 1.504509405203 -2.084451878841 -1.804702722568 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 0.953256089457 3.325938389772 -0.758127734751 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 -3.704851153256 4.462609930382 0.956778531331 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 -7.363248538375 1.593908782966 1.531134028647 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 0.881831415760 4.929476186945 0.594158504172 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 3.995760195425 -0.751073998490 0.208700410264 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 3.437038127456 2.294920579078 -0.417884038591 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 3.393114444346 -1.441861451953 2.808400737166 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 1.586409596666 -4.168023267399 -1.739085038554 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 0.970504315686 4.072421475999 -2.720970891943 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 344.5149468736 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) = -0.772101105148E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56728 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 1 1 C 1S 0.03877 0.31542 -0.19842 -0.10283 0.37640 2 1PX 0.02193 0.09702 -0.04157 0.05714 0.03210 3 1PY 0.00956 0.07478 -0.03665 -0.10402 0.00183 4 1PZ -0.00437 -0.01677 0.00614 -0.03640 -0.00976 5 2 C 1S 0.07678 0.32297 -0.16508 0.21091 0.25490 6 1PX 0.03218 -0.00438 0.03382 0.14500 -0.12134 7 1PY 0.03037 0.12374 -0.04251 0.00396 0.00506 8 1PZ -0.00084 0.02149 -0.01826 -0.04448 0.03820 9 3 C 1S 0.19454 0.34957 -0.04123 0.38888 -0.09634 10 1PX 0.05637 -0.10116 0.08499 0.08818 -0.08687 11 1PY 0.01967 0.05662 0.05000 -0.11839 -0.14878 12 1PZ 0.00797 0.03379 -0.01972 -0.05004 0.00394 13 4 C 1S 0.15488 0.37769 0.06920 -0.05816 -0.39549 14 1PX 0.04274 -0.07705 0.13678 0.08757 -0.02965 15 1PY -0.03901 -0.05921 0.06418 -0.17612 -0.08992 16 1PZ -0.00761 0.00820 -0.02402 -0.06263 0.00665 17 5 C 1S 0.05695 0.34206 -0.09835 -0.30891 -0.19503 18 1PX 0.02429 0.02680 0.05761 0.04195 -0.16316 19 1PY -0.02305 -0.11715 0.05818 0.02389 -0.04633 20 1PZ -0.00957 -0.03180 -0.00511 -0.00845 0.04526 21 6 C 1S 0.03571 0.31784 -0.18341 -0.29500 0.18311 22 1PX 0.02043 0.11110 -0.03772 -0.04992 -0.04415 23 1PY -0.00580 -0.04055 0.03609 -0.03475 -0.14211 24 1PZ -0.00691 -0.04200 0.01858 0.00899 -0.01202 25 7 H 1S 0.08258 0.03725 0.02932 0.18718 -0.02680 26 8 H 1S 0.00834 0.08983 -0.06506 -0.03927 0.15809 27 9 H 1S 0.02611 0.09302 -0.05302 0.10824 0.10437 28 10 C 1S 0.23712 0.08123 0.03026 0.44594 -0.06263 29 1PX 0.02373 -0.08406 0.00718 -0.09484 0.03075 30 1PY 0.05886 0.02475 0.04055 0.01500 -0.02363 31 1PZ 0.07843 -0.00228 -0.01662 0.01392 -0.00405 32 11 C 1S 0.13840 0.17018 0.36040 -0.16177 -0.27350 33 1PX 0.03386 -0.04596 0.14920 -0.02096 0.20560 34 1PY -0.07554 -0.04639 -0.08139 -0.02183 -0.00200 35 1PZ 0.01617 0.00654 0.01603 -0.02694 0.00378 36 12 H 1S 0.01623 0.10328 -0.01905 -0.13361 -0.10106 37 13 H 1S 0.00740 0.09045 -0.05952 -0.11853 0.07476 38 14 H 1S 0.04194 0.06475 0.13038 -0.08938 -0.12501 39 15 S 1S 0.57344 -0.16791 -0.05314 0.02665 0.08316 40 1PX -0.18066 0.00703 -0.02525 -0.06855 0.01274 41 1PY 0.00917 0.03222 0.17725 -0.05010 0.14030 42 1PZ 0.17276 -0.12587 -0.18243 -0.16483 -0.05021 43 1D 0 0.04644 -0.02786 -0.04173 -0.02206 -0.01826 44 1D+1 -0.00802 0.01163 0.01763 0.02247 0.00242 45 1D-1 -0.03032 0.01485 0.01049 0.01858 -0.00608 46 1D+2 -0.01173 0.00534 -0.01146 0.00944 -0.02365 47 1D-2 0.00446 -0.00418 -0.01566 0.00950 -0.00717 48 16 O 1S 0.28676 0.04784 0.62558 -0.17008 0.43315 49 1PX -0.06856 -0.05931 -0.19122 0.05578 0.05895 50 1PY -0.12481 0.03423 -0.00033 -0.04997 -0.09651 51 1PZ 0.03427 -0.02232 -0.02786 -0.01733 0.01978 52 17 O 1S 0.47866 -0.25606 -0.33202 -0.23455 -0.09920 53 1PX 0.03296 -0.02935 -0.03626 -0.03361 -0.00039 54 1PY 0.07705 -0.02913 -0.00910 -0.03135 0.01707 55 1PZ -0.26293 0.10947 0.11421 0.04296 0.01593 56 18 H 1S 0.08333 0.02788 -0.00768 0.19465 -0.01529 57 19 H 1S 0.04503 0.06657 0.13794 -0.06167 -0.12116 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 1 1 C 1S 0.16988 0.27185 0.26244 -0.05540 0.20892 2 1PX 0.10192 -0.13742 -0.02770 0.15720 -0.07410 3 1PY -0.15998 0.06582 -0.10315 -0.21822 -0.12488 4 1PZ -0.06097 0.05357 -0.00964 -0.08693 -0.00473 5 2 C 1S 0.34554 -0.12293 -0.03917 0.32051 -0.14930 6 1PX -0.05208 -0.13261 -0.23156 -0.06164 -0.21540 7 1PY -0.00055 -0.06397 0.00270 -0.18307 -0.01256 8 1PZ 0.01350 0.02906 0.07553 -0.01229 0.05112 9 3 C 1S 0.07493 -0.19302 -0.16125 -0.25306 -0.12624 10 1PX -0.15117 0.19073 -0.00129 -0.08271 0.11634 11 1PY -0.03962 -0.07809 0.20593 -0.26101 0.12340 12 1PZ 0.03224 -0.07519 0.05508 -0.01389 -0.05462 13 4 C 1S 0.02666 -0.18254 0.23767 -0.13995 0.16360 14 1PX 0.12861 0.17101 0.06494 -0.14602 -0.15112 15 1PY 0.00842 0.14589 0.07421 0.30331 0.05244 16 1PZ -0.04355 -0.03744 -0.00940 0.10261 0.05274 17 5 C 1S -0.30934 -0.13754 -0.13244 0.31342 0.11183 18 1PX 0.11910 -0.12387 0.21332 0.04141 0.23508 19 1PY 0.02667 0.02524 -0.00368 0.18038 0.01845 20 1PZ -0.03191 0.04039 -0.06719 0.02103 -0.07041 21 6 C 1S -0.28326 0.24961 -0.17786 -0.18809 -0.20468 22 1PX -0.04487 -0.12302 -0.02665 0.12727 0.08331 23 1PY -0.14700 -0.12005 -0.20095 0.17256 -0.14028 24 1PZ -0.01336 0.01472 -0.02879 -0.00641 -0.05252 25 7 H 1S -0.13010 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08224 0.16478 0.16597 -0.02453 0.17947 27 9 H 1S 0.15215 -0.02692 -0.04099 0.24965 -0.07714 28 10 C 1S -0.26092 0.32741 -0.12665 0.09281 0.24586 29 1PX -0.08942 0.08034 0.17926 0.12723 0.02549 30 1PY -0.02483 -0.04390 0.10273 -0.13033 -0.09310 31 1PZ 0.00393 -0.04207 0.05282 -0.02628 -0.19544 32 11 C 1S 0.29786 0.32569 0.02522 0.07281 -0.19852 33 1PX 0.03507 0.01376 -0.24015 -0.03422 0.01501 34 1PY 0.03576 0.08802 -0.06860 0.12857 -0.10317 35 1PZ -0.00678 -0.03944 0.00180 0.02830 0.04922 36 12 H 1S -0.13455 -0.03365 -0.08261 0.24653 0.03864 37 13 H 1S -0.13804 0.15174 -0.11408 -0.11381 -0.18172 38 14 H 1S 0.13757 0.16294 -0.01142 0.10594 -0.12051 39 15 S 1S -0.22252 0.00795 0.35017 0.15169 -0.29713 40 1PX 0.05614 -0.07152 -0.02061 0.00509 -0.00106 41 1PY -0.06067 -0.17857 0.09490 -0.02703 -0.02840 42 1PZ 0.18552 -0.07069 -0.11452 -0.05799 -0.01113 43 1D 0 0.02963 0.01204 -0.02341 -0.00319 0.00671 44 1D+1 -0.02318 0.01483 0.01149 0.00597 0.00561 45 1D-1 -0.01073 0.01951 0.00229 0.00735 0.00312 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00426 0.01285 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19234 -0.00981 0.20685 49 1PX -0.14976 -0.16746 0.10768 0.03660 0.05970 50 1PY 0.20095 0.15142 -0.28471 -0.01870 0.09285 51 1PZ -0.02202 -0.06610 0.04778 0.01342 -0.01958 52 17 O 1S 0.29130 -0.02804 -0.32225 -0.11924 0.30774 53 1PX 0.02086 -0.01790 0.00582 0.01219 -0.03202 54 1PY 0.00053 -0.04206 0.04358 -0.00285 -0.06209 55 1PZ -0.00102 -0.01520 -0.08313 -0.04578 0.17365 56 18 H 1S -0.10164 0.17166 -0.11243 0.12374 0.16662 57 19 H 1S 0.13885 0.18011 -0.00252 0.04493 -0.14350 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56728 1 1 C 1S -0.01634 -0.04387 0.06579 -0.14784 0.07919 2 1PX 0.22502 0.03863 -0.20319 0.18043 0.23941 3 1PY 0.13188 0.28168 0.05816 0.11920 0.02060 4 1PZ -0.03986 0.01511 0.11113 -0.00572 -0.06160 5 2 C 1S -0.05143 -0.00939 -0.09751 0.13770 -0.03231 6 1PX -0.07159 0.15494 0.18481 -0.02260 -0.17063 7 1PY 0.23883 0.15517 0.04427 -0.19472 0.21831 8 1PZ 0.07872 -0.06573 0.01981 0.01289 0.09274 9 3 C 1S -0.07896 -0.03190 0.09515 -0.20774 0.04351 10 1PX -0.16264 -0.18177 0.04141 -0.06411 0.13269 11 1PY 0.08486 -0.15916 -0.16548 0.03853 -0.02835 12 1PZ 0.10256 -0.07619 0.10426 0.10119 -0.04470 13 4 C 1S -0.06495 -0.00210 0.01736 0.16363 -0.19080 14 1PX -0.20313 -0.11458 -0.07729 0.15209 0.15253 15 1PY -0.14761 0.17606 0.05822 0.09797 -0.03133 16 1PZ 0.05711 -0.03207 0.22035 0.10882 0.04609 17 5 C 1S 0.00094 -0.12168 0.00748 -0.13422 0.03497 18 1PX 0.01965 0.13027 0.21926 0.02441 -0.20415 19 1PY -0.24667 -0.14397 0.06654 -0.25647 0.05549 20 1PZ -0.04391 -0.11199 0.03047 0.01176 0.12424 21 6 C 1S -0.07063 0.06364 -0.04060 0.15694 -0.04736 22 1PX 0.28190 -0.00402 -0.09841 -0.02953 0.26680 23 1PY -0.09112 -0.20546 -0.17917 0.03641 0.00393 24 1PZ -0.09961 -0.06052 0.04072 0.05132 -0.05669 25 7 H 1S 0.01103 0.12625 -0.18955 0.04478 0.10872 26 8 H 1S -0.17747 -0.15614 0.12544 -0.22499 -0.10378 27 9 H 1S -0.18724 -0.08280 -0.06592 0.20288 -0.19406 28 10 C 1S 0.02796 0.04666 0.00634 0.02167 0.05162 29 1PX 0.25743 -0.01516 -0.13111 0.19400 -0.12623 30 1PY -0.07229 -0.18378 -0.18424 -0.16191 0.24073 31 1PZ 0.03623 -0.21961 0.22678 -0.06381 -0.09522 32 11 C 1S -0.00888 0.10820 -0.03855 0.00490 0.06933 33 1PX 0.26720 -0.22732 0.04033 -0.07652 -0.02008 34 1PY 0.09814 0.26281 0.11232 -0.28910 0.10222 35 1PZ -0.03278 -0.06219 0.41946 0.29208 0.28500 36 12 H 1S -0.16146 -0.17346 0.04372 -0.24543 0.09360 37 13 H 1S -0.23488 -0.02916 0.00251 0.12001 -0.19933 38 14 H 1S 0.01747 0.16306 0.21584 -0.02915 0.21924 39 15 S 1S 0.14037 0.01169 0.02136 -0.07921 -0.06588 40 1PX -0.03525 0.17935 -0.01289 -0.08767 -0.08637 41 1PY -0.26572 0.19149 -0.06911 0.01370 0.22387 42 1PZ -0.05213 0.02044 0.13569 -0.03921 0.02104 43 1D 0 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0.85009 38 14 H 1S 0.00000 0.00000 0.85356 39 15 S 1S 0.00000 0.00000 0.00000 1.83437 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 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 0.73859 42 1PZ 0.00000 0.76693 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09341 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10803 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 0.05193 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38009 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46558 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 1.87776 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77189 54 1PY 0.00000 0.00000 0.00000 1.65152 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36782 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 0.81078 57 19 H 1S 0.00000 0.86073 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02438 3 1PY 1.00491 4 1PZ 0.97660 5 2 C 1S 1.10822 6 1PX 0.98560 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07874 10 1PX 0.92137 11 1PY 0.94388 12 1PZ 0.95550 13 4 C 1S 1.10108 14 1PX 0.98442 15 1PY 0.98573 16 1PZ 1.04006 17 5 C 1S 1.10515 18 1PX 0.97073 19 1PY 1.06045 20 1PZ 0.98890 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02284 25 7 H 1S 0.80711 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18799 31 1PZ 1.17276 32 11 C 1S 1.09685 33 1PX 0.80116 34 1PY 0.99352 35 1PZ 1.11945 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85356 39 15 S 1S 1.83437 40 1PX 1.07473 41 1PY 0.73859 42 1PZ 0.76693 43 1D 0 0.09151 44 1D+1 0.09341 45 1D-1 0.10803 46 1D+2 0.05193 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38009 50 1PY 1.46558 51 1PZ 1.87776 52 17 O 1S 1.88394 53 1PX 1.77189 54 1PY 1.65152 55 1PZ 1.36782 56 18 H 1S 0.81078 57 19 H 1S 0.86073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111299 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164431 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 0.807110 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846208 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853560 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777242 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585869 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810779 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 0.860725 Mulliken charges: 1 1 C -0.111168 2 C -0.194254 3 C 0.100502 4 C -0.111299 5 C -0.125232 6 C -0.164431 7 H 0.192890 8 H 0.145570 9 H 0.153792 10 C -0.609075 11 C -0.010973 12 H 0.147115 13 H 0.149908 14 H 0.146440 15 S 1.222758 16 O -0.585869 17 O -0.675170 18 H 0.189221 19 H 0.139275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034402 2 C -0.040462 3 C 0.100502 4 C -0.111299 5 C 0.021883 6 C -0.014523 10 C -0.226964 11 C 0.274742 15 S 1.222758 16 O -0.585869 17 O -0.675170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6190 Y= 0.1586 Z= -3.7730 Tot= 3.8268 N-N= 3.445149468736D+02 E-N=-6.173519258189D+02 KE=-3.445374294002D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160613 -0.946806 2 O -1.103383 -1.079053 3 O -1.066606 -0.930347 4 O -0.999377 -0.990467 5 O -0.981920 -0.939564 6 O -0.920232 -0.884583 7 O -0.864855 -0.843787 8 O -0.808209 -0.729557 9 O -0.784478 -0.773756 10 O -0.704600 -0.677318 11 O -0.649154 -0.585665 12 O -0.613999 -0.546826 13 O -0.605508 -0.563894 14 O -0.579892 -0.574251 15 O -0.567279 -0.527951 16 O -0.547350 -0.484182 17 O -0.528224 -0.507394 18 O -0.526374 -0.456207 19 O -0.514894 -0.487270 20 O -0.490340 -0.426840 21 O -0.477013 -0.449581 22 O -0.468106 -0.387540 23 O -0.447665 -0.433659 24 O -0.439972 -0.360028 25 O -0.406694 -0.299224 26 O -0.398218 -0.294326 27 O -0.359302 -0.384736 28 O -0.351562 -0.381435 29 O -0.323504 -0.280621 30 V 0.000637 -0.244997 31 V 0.004609 -0.274513 32 V 0.011889 -0.160551 33 V 0.030052 -0.154372 34 V 0.053171 -0.121449 35 V 0.090120 -0.236936 36 V 0.115155 -0.137750 37 V 0.123883 -0.211232 38 V 0.138621 -0.195347 39 V 0.160814 -0.229683 40 V 0.169833 -0.217456 41 V 0.174435 -0.173052 42 V 0.178790 -0.214514 43 V 0.181037 -0.221547 44 V 0.188140 -0.220731 45 V 0.193079 -0.243378 46 V 0.200374 -0.248422 47 V 0.202287 -0.261636 48 V 0.209568 -0.247684 49 V 0.211049 -0.232269 50 V 0.216523 -0.130336 51 V 0.220709 -0.229565 52 V 0.222611 -0.147363 53 V 0.223791 -0.208085 54 V 0.227152 -0.189565 55 V 0.237550 -0.121036 56 V 0.241771 -0.103811 57 V 0.274396 -0.031708 Total kinetic energy from orbitals=-3.445374294002D+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 0.000058686 0.000034420 0.000098789 2 6 0.000042112 0.000026236 0.000033431 3 6 0.000020310 -0.000043407 -0.000045264 4 6 -0.000027252 0.000000332 -0.000070179 5 6 0.000027712 -0.000038262 -0.000018016 6 6 0.000034020 0.000034227 0.000063921 7 1 0.000004848 -0.000022304 -0.000015890 8 1 -0.000002372 0.000013675 0.000014295 9 1 0.000003296 0.000005595 0.000004336 10 6 0.000014254 -0.000083569 -0.000065691 11 6 -0.000134422 0.000024315 -0.000184378 12 1 0.000001862 -0.000005632 -0.000002725 13 1 -0.000000726 0.000005055 0.000010881 14 1 -0.000058613 -0.000154054 0.000127977 15 16 -0.000073546 -0.000019761 0.000051759 16 8 0.000217635 0.000118071 0.000248553 17 8 -0.000108544 0.000198205 -0.000022196 18 1 0.000002008 0.000006496 -0.000018003 19 1 -0.000021270 -0.000099640 -0.000211597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248553 RMS 0.000082155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262361 RMS 0.000093509 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05770 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21050 0.21782 0.22000 0.22649 0.23133 Eigenvalues --- 0.24053 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39570 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92146 RFO step: Lambda=-2.12493926D-05 EMin= 1.07625872D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687524 RMS(Int)= 0.00002366 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63634 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65428 0.00003 0.00000 0.00012 0.00012 2.65440 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66051 -0.00002 0.00000 0.00021 0.00021 2.66072 R7 2.80699 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65179 0.00003 0.00000 0.00012 0.00012 2.65191 R9 2.83605 0.00001 0.00000 0.00005 0.00005 2.83610 R10 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09007 -0.00003 0.00000 -0.00008 -0.00008 2.08999 R14 3.46958 0.00010 0.00000 0.00050 0.00050 3.47009 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09884 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R17 2.71071 -0.00023 0.00000 -0.00075 -0.00075 2.70996 R18 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09936 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75649 A1 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09357 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09889 0.00001 0.00000 0.00031 0.00031 2.09919 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10595 0.00008 0.00000 -0.00063 -0.00063 2.10532 A9 2.08774 -0.00007 0.00000 0.00100 0.00099 2.08873 A10 2.08664 0.00000 0.00000 -0.00016 -0.00016 2.08648 A11 2.12369 -0.00007 0.00000 0.00071 0.00070 2.12439 A12 2.07278 0.00007 0.00000 -0.00060 -0.00060 2.07218 A13 2.10207 0.00001 0.00000 0.00028 0.00028 2.10235 A14 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A15 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.94417 -0.00007 0.00000 -0.00112 -0.00112 1.94305 A20 1.88789 0.00022 0.00000 0.00290 0.00290 1.89079 A21 1.96585 -0.00005 0.00000 -0.00012 -0.00012 1.96573 A22 1.89341 -0.00018 0.00000 -0.00163 -0.00163 1.89178 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.91493 0.00005 0.00000 0.00035 0.00036 1.91528 A25 1.95557 0.00004 0.00000 0.00049 0.00049 1.95606 A26 2.02358 0.00023 0.00000 0.00175 0.00174 2.02533 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A28 1.81409 -0.00003 0.00000 0.00006 0.00007 1.81416 A29 1.90806 0.00001 0.00000 -0.00019 -0.00020 1.90787 A30 1.81830 -0.00017 0.00000 -0.00132 -0.00131 1.81699 A31 1.69959 -0.00009 0.00000 0.00057 0.00056 1.70015 A32 1.86920 0.00026 0.00000 0.00175 0.00175 1.87095 A33 1.97138 -0.00016 0.00000 -0.00119 -0.00118 1.97019 A34 2.15748 0.00002 0.00000 0.00045 0.00044 2.15792 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D2 3.12880 0.00000 0.00000 0.00069 0.00068 3.12948 D3 -3.14071 -0.00005 0.00000 -0.00207 -0.00207 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00024 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13407 0.00000 0.00000 0.00045 0.00045 3.13452 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11765 0.00008 0.00000 0.00618 0.00618 3.12383 D11 -3.12891 -0.00002 0.00000 -0.00179 -0.00179 -3.13070 D12 -0.01672 0.00002 0.00000 0.00304 0.00304 -0.01368 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12779 0.00008 0.00000 0.00622 0.00622 -3.12156 D15 -3.11126 -0.00001 0.00000 -0.00340 -0.00340 -3.11466 D16 0.04290 0.00004 0.00000 0.00147 0.00147 0.04437 D17 1.87791 -0.00011 0.00000 -0.01081 -0.01081 1.86710 D18 -2.32590 -0.00024 0.00000 -0.01165 -0.01165 -2.33755 D19 -0.20644 -0.00006 0.00000 -0.00928 -0.00928 -0.21572 D20 -1.29306 -0.00007 0.00000 -0.00600 -0.00600 -1.29907 D21 0.78631 -0.00020 0.00000 -0.00684 -0.00685 0.77947 D22 2.90577 -0.00002 0.00000 -0.00447 -0.00447 2.90130 D23 -0.00789 -0.00008 0.00000 -0.00298 -0.00298 -0.01087 D24 3.12898 0.00000 0.00000 0.00065 0.00065 3.12963 D25 3.12151 -0.00013 0.00000 -0.00770 -0.00770 3.11381 D26 -0.02481 -0.00005 0.00000 -0.00407 -0.00407 -0.02888 D27 -2.61745 0.00001 0.00000 0.00503 0.00503 -2.61242 D28 -0.53910 0.00017 0.00000 0.00678 0.00678 -0.53231 D29 1.52884 0.00003 0.00000 0.00559 0.00559 1.53443 D30 0.53661 0.00006 0.00000 0.00986 0.00986 0.54647 D31 2.61496 0.00022 0.00000 0.01161 0.01162 2.62658 D32 -1.60029 0.00009 0.00000 0.01042 0.01042 -1.58987 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14147 0.00006 0.00000 0.00240 0.00240 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00172 -0.00172 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03464 0.00014 0.00000 0.00478 0.00478 -1.02986 D38 1.00429 0.00001 0.00000 0.00425 0.00425 1.00854 D39 1.07656 0.00007 0.00000 0.00417 0.00417 1.08074 D40 3.11550 -0.00006 0.00000 0.00364 0.00364 3.11914 D41 3.09791 0.00003 0.00000 0.00283 0.00284 3.10074 D42 -1.14634 -0.00010 0.00000 0.00230 0.00230 -1.14404 D43 0.05470 -0.00021 0.00000 -0.00858 -0.00858 0.04612 D44 2.20886 -0.00004 0.00000 -0.00683 -0.00683 2.20203 D45 -2.07626 -0.00010 0.00000 -0.00753 -0.00753 -2.08379 D46 0.65356 0.00001 0.00000 0.00280 0.00280 0.65636 D47 -1.30355 -0.00019 0.00000 0.00091 0.00091 -1.30264 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035937 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-1.065715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133070 1.224809 0.004251 2 6 0 -3.366561 0.901910 0.570395 3 6 0 -4.418774 1.832284 0.553540 4 6 0 -4.226252 3.091860 -0.045499 5 6 0 -2.984806 3.401547 -0.621905 6 6 0 -1.940886 2.476047 -0.592792 7 1 0 -5.910733 2.015608 2.091667 8 1 0 -1.320539 0.499830 0.021254 9 1 0 -3.515265 -0.076410 1.023632 10 6 0 -5.742336 1.488513 1.134070 11 6 0 -5.310421 4.129412 -0.066902 12 1 0 -2.832801 4.370231 -1.096931 13 1 0 -0.980191 2.724457 -1.039915 14 1 0 -5.244320 4.783593 -0.961621 15 16 0 -7.045395 2.008764 -0.050558 16 8 0 -6.655679 3.633744 -0.099871 17 8 0 -6.780998 1.323548 -1.310834 18 1 0 -5.844154 0.410812 1.350685 19 1 0 -5.275133 4.755992 0.849787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395092 0.000000 3 C 2.428001 1.404647 0.000000 4 C 2.805310 2.431928 1.407993 0.000000 5 C 2.419858 2.795621 2.429098 1.403330 0.000000 6 C 1.399640 2.421458 2.805073 2.429331 1.395409 7 H 4.387871 3.166608 2.150671 2.926308 4.224376 8 H 1.089077 2.156253 3.414355 3.894386 3.406376 9 H 2.154709 1.088415 2.163429 3.418549 3.883987 10 C 3.791152 2.511203 1.485601 2.502123 3.787759 11 C 4.305502 3.821192 2.541020 1.500798 2.499260 12 H 3.405277 3.885116 3.417681 2.163665 1.089544 13 H 2.160638 3.407277 3.893446 3.414785 2.156772 14 H 4.824700 4.576080 3.418693 2.176626 2.670367 15 S 4.974790 3.891598 2.700967 3.020049 4.330666 16 O 5.125213 4.327871 2.945496 2.489721 3.715069 17 O 4.831401 3.921120 3.052017 3.354807 4.382211 18 H 4.030834 2.643577 2.165117 3.428551 4.583828 19 H 4.801744 4.309832 3.060912 2.161255 3.040723 6 7 8 9 10 6 C 0.000000 7 H 4.814355 0.000000 8 H 2.160397 5.258714 0.000000 9 H 3.406836 3.354922 2.480653 0.000000 10 C 4.290489 1.105974 4.665634 2.724155 0.000000 11 C 3.789979 3.080254 5.394515 4.701147 2.933127 12 H 2.153509 5.018474 4.303171 4.973446 4.663374 13 H 1.088376 5.883836 2.488148 4.304612 5.378828 14 H 4.046415 4.174736 5.891750 5.527249 3.936686 15 S 5.154453 2.424177 5.920812 4.238355 1.836292 16 O 4.879805 2.824208 6.188683 4.988958 2.637958 17 O 5.026979 3.579570 5.680632 4.251426 2.661501 18 H 4.824707 1.768857 4.715762 2.401681 1.103960 19 H 4.289100 3.075055 5.868577 5.145820 3.312932 11 12 13 14 15 11 C 0.000000 12 H 2.693985 0.000000 13 H 4.655271 2.478707 0.000000 14 H 1.110335 2.450428 4.735923 0.000000 15 S 2.739990 4.941394 6.186901 3.431265 0.000000 16 O 1.434047 4.018822 5.824229 2.014125 1.671786 17 O 3.403357 4.991622 5.973718 3.802005 1.458672 18 H 4.015272 5.544013 5.892882 4.982747 2.441293 19 H 1.110931 3.146984 5.113183 1.811880 3.389942 16 17 18 19 16 O 0.000000 17 O 2.611349 0.000000 18 H 3.626290 2.965543 0.000000 19 H 2.016729 4.326383 4.410813 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 -2.829212 -0.912836 0.154390 2 6 0 -1.613155 -1.423018 -0.300802 3 6 0 -0.511703 -0.570763 -0.483831 4 6 0 -0.637252 0.802126 -0.197721 5 6 0 -1.862012 1.302290 0.270395 6 6 0 -2.954871 0.451474 0.440505 7 1 0 0.993691 -0.829753 -1.997798 8 1 0 -3.680108 -1.578230 0.293371 9 1 0 -1.516512 -2.486495 -0.511331 10 6 0 0.793202 -1.109283 -0.946681 11 6 0 0.501953 1.757837 -0.400758 12 1 0 -1.962557 2.361669 0.504301 13 1 0 -3.902180 0.847281 0.801760 14 1 0 0.468440 2.605281 0.315873 15 16 0 2.118401 -0.395870 0.105392 16 8 0 1.817959 1.213857 -0.231334 17 8 0 1.812296 -0.753279 1.486073 18 1 0 0.836724 -2.211587 -0.904751 19 1 0 0.504354 2.154169 -1.438584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768813 0.7856123 0.6573676 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 344.4157598814 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 -0.000728 -0.000225 Ang= 0.19 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) = -0.772262562595E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000002546 -0.000041031 -0.000032977 2 6 0.000027366 0.000082695 0.000169324 3 6 -0.000059406 0.000052439 -0.000009029 4 6 -0.000050248 -0.000150137 0.000101475 5 6 0.000023400 0.000087169 0.000163958 6 6 0.000006271 0.000004275 -0.000017644 7 1 0.000006897 0.000012533 0.000061710 8 1 0.000001969 0.000008145 0.000021080 9 1 -0.000019888 -0.000027789 -0.000050190 10 6 0.000011908 0.000057182 -0.000309535 11 6 -0.000099413 -0.000058865 -0.000287549 12 1 -0.000027901 -0.000022093 -0.000076401 13 1 -0.000002588 0.000002644 -0.000004029 14 1 0.000031754 -0.000086540 -0.000048007 15 16 0.000024308 -0.000133832 0.000082412 16 8 0.000088250 0.000007517 0.000295763 17 8 0.000010207 0.000130188 0.000042780 18 1 -0.000010457 -0.000004144 -0.000103330 19 1 0.000040116 0.000079645 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309535 RMS 0.000093266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177658 RMS 0.000056924 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.61D-05 DEPred=-1.07D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1234D-01 Trust test= 1.52D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21108 0.21692 0.22000 0.22644 0.23617 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32657 Eigenvalues --- 0.33033 0.33245 0.34525 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37600 0.39526 0.40648 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46260 Eigenvalues --- 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43490928D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08514 -1.08514 Iteration 1 RMS(Cart)= 0.01383511 RMS(Int)= 0.00010888 Iteration 2 RMS(Cart)= 0.00012933 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65440 -0.00002 0.00013 -0.00004 0.00008 2.65448 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66072 -0.00015 0.00023 -0.00030 -0.00008 2.66064 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65191 -0.00002 0.00013 -0.00004 0.00008 2.65199 R9 2.83610 -0.00003 0.00006 -0.00010 -0.00005 2.83605 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09029 R14 3.47009 -0.00018 0.00055 -0.00171 -0.00115 3.46894 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R16 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09759 R17 2.70996 -0.00007 -0.00082 -0.00047 -0.00129 2.70866 R18 2.09936 0.00005 -0.00077 0.00040 -0.00038 2.09898 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00032 2.75618 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09919 -0.00001 0.00033 0.00034 0.00066 2.09985 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09176 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10532 -0.00001 -0.00068 -0.00153 -0.00216 2.10315 A9 2.08873 -0.00002 0.00108 0.00168 0.00268 2.09141 A10 2.08648 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A11 2.12439 0.00003 0.00076 0.00185 0.00252 2.12692 A12 2.07218 -0.00005 -0.00065 -0.00175 -0.00235 2.06983 A13 2.10235 -0.00001 0.00030 0.00028 0.00057 2.10292 A14 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09258 A15 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09493 A19 1.94305 -0.00004 -0.00122 -0.00053 -0.00173 1.94132 A20 1.89079 0.00015 0.00314 0.00351 0.00661 1.89740 A21 1.96573 -0.00005 -0.00013 -0.00122 -0.00133 1.96439 A22 1.89178 -0.00007 -0.00177 -0.00066 -0.00243 1.88935 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91528 -0.00004 0.00039 -0.00144 -0.00103 1.91425 A25 1.95606 -0.00003 0.00053 -0.00083 -0.00028 1.95578 A26 2.02533 0.00004 0.00189 0.00148 0.00327 2.02860 A27 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A28 1.81416 0.00006 0.00007 0.00064 0.00074 1.81490 A29 1.90787 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81699 -0.00004 -0.00143 -0.00016 -0.00156 1.81543 A31 1.70015 -0.00002 0.00061 0.00036 0.00090 1.70104 A32 1.87095 0.00005 0.00190 0.00050 0.00240 1.87335 A33 1.97019 -0.00011 -0.00129 -0.00199 -0.00327 1.96693 A34 2.15792 -0.00002 0.00048 0.00031 0.00068 2.15859 D1 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00970 D2 3.12948 -0.00004 0.00074 -0.00319 -0.00246 3.12703 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00727 D5 -0.00024 0.00001 0.00090 0.00055 0.00145 0.00121 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13320 D7 3.13452 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00204 -0.00057 0.00625 D10 3.12383 -0.00004 0.00671 -0.00195 0.00475 3.12858 D11 -3.13070 0.00003 -0.00194 0.00215 0.00022 -3.13048 D12 -0.01368 0.00000 0.00330 0.00225 0.00553 -0.00815 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.12156 0.00001 0.00675 0.00115 0.00790 -3.11366 D15 -3.11466 0.00004 -0.00369 0.00149 -0.00221 -3.11687 D16 0.04437 0.00003 0.00160 0.00110 0.00269 0.04706 D17 1.86710 -0.00005 -0.01173 -0.01017 -0.02189 1.84521 D18 -2.33755 -0.00008 -0.01264 -0.00908 -0.02174 -2.35929 D19 -0.21572 -0.00005 -0.01007 -0.00924 -0.01932 -0.23503 D20 -1.29907 -0.00008 -0.00651 -0.01011 -0.01662 -1.31568 D21 0.77947 -0.00010 -0.00743 -0.00901 -0.01646 0.76300 D22 2.90130 -0.00007 -0.00485 -0.00917 -0.01404 2.88726 D23 -0.01087 -0.00001 -0.00323 -0.00001 -0.00324 -0.01411 D24 3.12963 -0.00005 0.00071 -0.00448 -0.00378 3.12585 D25 3.11381 0.00000 -0.00836 0.00041 -0.00793 3.10587 D26 -0.02888 -0.00004 -0.00442 -0.00407 -0.00847 -0.03735 D27 -2.61242 0.00005 0.00546 0.01213 0.01761 -2.59481 D28 -0.53231 0.00014 0.00736 0.01342 0.02080 -0.51151 D29 1.53443 0.00008 0.00606 0.01347 0.01953 1.55395 D30 0.54647 0.00003 0.01070 0.01173 0.02244 0.56892 D31 2.62658 0.00013 0.01261 0.01302 0.02564 2.65221 D32 -1.58987 0.00007 0.01131 0.01307 0.02436 -1.56550 D33 0.00973 0.00000 0.00206 -0.00104 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00156 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00342 0.00155 -3.12922 D36 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D37 -1.02986 0.00007 0.00519 0.00489 0.01010 -1.01976 D38 1.00854 -0.00004 0.00461 0.00302 0.00764 1.01618 D39 1.08074 0.00007 0.00453 0.00593 0.01046 1.09120 D40 3.11914 -0.00005 0.00395 0.00406 0.00800 3.12713 D41 3.10074 0.00006 0.00308 0.00503 0.00812 3.10886 D42 -1.14404 -0.00006 0.00250 0.00316 0.00566 -1.13839 D43 0.04612 -0.00015 -0.00931 -0.01793 -0.02725 0.01887 D44 2.20203 -0.00012 -0.00741 -0.01759 -0.02500 2.17703 D45 -2.08379 -0.00008 -0.00817 -0.01742 -0.02558 -2.10936 D46 0.65636 0.00000 0.00304 0.00871 0.01172 0.66808 D47 -1.30264 -0.00001 0.00099 0.00859 0.00957 -1.29307 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058094 0.001800 NO RMS Displacement 0.013830 0.001200 NO Predicted change in Energy=-1.615544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128026 1.228401 0.012495 2 6 0 -3.363716 0.902492 0.572006 3 6 0 -4.419327 1.828920 0.548029 4 6 0 -4.227442 3.088456 -0.051198 5 6 0 -2.984546 3.400060 -0.623538 6 6 0 -1.937362 2.478580 -0.587076 7 1 0 -5.903605 1.994151 2.093899 8 1 0 -1.312927 0.506544 0.036300 9 1 0 -3.511834 -0.075951 1.025209 10 6 0 -5.741783 1.480276 1.127839 11 6 0 -5.309337 4.128322 -0.073389 12 1 0 -2.834122 4.367417 -1.101821 13 1 0 -0.975497 2.729317 -1.030354 14 1 0 -5.252472 4.769810 -0.977462 15 16 0 -7.055407 2.017669 -0.036346 16 8 0 -6.657057 3.640318 -0.079096 17 8 0 -6.811740 1.344706 -1.307166 18 1 0 -5.843735 0.399908 1.330310 19 1 0 -5.258378 4.767156 0.833814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395063 0.000000 3 C 2.428473 1.404691 0.000000 4 C 2.805603 2.431634 1.407950 0.000000 5 C 2.419559 2.794806 2.428918 1.403374 0.000000 6 C 1.399566 2.421159 2.805471 2.429728 1.395367 7 H 4.378769 3.155775 2.149441 2.934019 4.228705 8 H 1.089050 2.156268 3.414713 3.894653 3.406190 9 H 2.154496 1.088431 2.163279 3.418218 3.883175 10 C 3.790340 2.509579 1.485470 2.503917 3.788832 11 C 4.305538 3.822036 2.542741 1.500771 2.497535 12 H 3.404951 3.884311 3.417433 2.163536 1.089570 13 H 2.160695 3.407116 3.893838 3.415095 2.156774 14 H 4.825325 4.574320 3.416151 2.176145 2.673007 15 S 4.990433 3.904138 2.706666 3.023937 4.339090 16 O 5.132042 4.331941 2.946504 2.491658 3.720413 17 O 4.867464 3.951672 3.065918 3.361059 4.397640 18 H 4.028590 2.641611 2.164019 3.427718 4.581855 19 H 4.795463 4.312067 3.069025 2.159656 3.027068 6 7 8 9 10 6 C 0.000000 7 H 4.811796 0.000000 8 H 2.160427 5.246048 0.000000 9 H 3.406473 3.338860 2.480411 0.000000 10 C 4.290823 1.106131 4.664159 2.721221 0.000000 11 C 3.788896 3.099190 5.394498 4.702536 2.939746 12 H 2.153334 5.026603 4.302987 4.972632 4.664918 13 H 1.088370 5.881129 2.488439 4.304402 5.379162 14 H 4.048714 4.190646 5.892637 5.524664 3.936083 15 S 5.168184 2.421806 5.938422 4.250535 1.835682 16 O 4.887043 2.828332 6.196255 4.992250 2.638219 17 O 5.056061 3.579628 5.722269 4.283412 2.663163 18 H 4.822551 1.768690 4.713179 2.399435 1.103894 19 H 4.276173 3.113469 5.861351 5.151964 3.335223 11 12 13 14 15 11 C 0.000000 12 H 2.691008 0.000000 13 H 4.653511 2.478501 0.000000 14 H 1.109995 2.454751 4.739085 0.000000 15 S 2.739523 4.947302 6.201597 3.422068 0.000000 16 O 1.433363 4.023614 5.832233 2.013870 1.671376 17 O 3.395282 5.000039 6.004624 3.777745 1.458505 18 H 4.019580 5.542035 5.890554 4.977092 2.439887 19 H 1.110731 3.127857 5.096174 1.811288 3.397966 16 17 18 19 16 O 0.000000 17 O 2.608048 0.000000 18 H 3.626040 2.964111 0.000000 19 H 2.014813 4.325494 4.434186 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 -2.838585 -0.910000 0.152934 2 6 0 -1.620694 -1.424836 -0.291911 3 6 0 -0.515348 -0.576663 -0.470714 4 6 0 -0.639342 0.797700 -0.191299 5 6 0 -1.865272 1.302101 0.269282 6 6 0 -2.961880 0.455307 0.434927 7 1 0 0.981954 -0.863327 -1.985973 8 1 0 -3.692428 -1.572495 0.287405 9 1 0 -1.525363 -2.489502 -0.497046 10 6 0 0.787991 -1.122982 -0.928388 11 6 0 0.498558 1.754063 -0.398341 12 1 0 -1.963621 2.362113 0.501369 13 1 0 -3.910085 0.855041 0.789427 14 1 0 0.473825 2.594516 0.326307 15 16 0 2.124802 -0.394173 0.097039 16 8 0 1.817051 1.210724 -0.253810 17 8 0 1.839071 -0.731175 1.487012 18 1 0 0.830568 -2.224321 -0.866580 19 1 0 0.486778 2.160198 -1.432091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9854041 0.7816345 0.6542494 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 344.2765498466 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003193 -0.001193 -0.000247 Ang= 0.39 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) = -0.772494172010E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.000034425 -0.000078940 -0.000082193 2 6 0.000043618 -0.000062170 0.000017158 3 6 -0.000015313 0.000244274 -0.000055225 4 6 -0.000108470 -0.000339262 0.000337944 5 6 0.000060608 0.000117551 0.000029843 6 6 -0.000019283 -0.000000071 -0.000065612 7 1 0.000031180 0.000032259 0.000137264 8 1 0.000006091 0.000006028 0.000021787 9 1 0.000009588 -0.000020549 0.000010186 10 6 -0.000189451 0.000197499 -0.000252223 11 6 -0.000064047 -0.000062144 -0.000391077 12 1 0.000008439 0.000018375 -0.000010588 13 1 0.000000666 0.000004825 0.000004383 14 1 0.000128494 0.000020826 -0.000266184 15 16 0.000102484 -0.000117696 0.000013445 16 8 -0.000060925 0.000058215 0.000518067 17 8 0.000152902 -0.000113485 -0.000054833 18 1 -0.000041356 -0.000140668 -0.000087093 19 1 -0.000010802 0.000235133 0.000174950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518067 RMS 0.000145789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307252 RMS 0.000085352 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6958D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00163 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06181 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10324 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.21222 0.21713 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25800 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35611 0.38711 0.39710 0.40813 Eigenvalues --- 0.41478 0.44526 0.45346 0.45805 0.46264 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46979731D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78871 -0.76254 -0.02617 Iteration 1 RMS(Cart)= 0.01697741 RMS(Int)= 0.00019161 Iteration 2 RMS(Cart)= 0.00022166 RMS(Int)= 0.00006111 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63621 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65448 0.00009 0.00007 0.00049 0.00055 2.65503 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66064 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00018 0.00035 0.00019 2.80732 R8 2.65199 0.00008 0.00007 0.00044 0.00050 2.65249 R9 2.83605 0.00008 -0.00004 0.00073 0.00065 2.83670 R10 2.63686 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05911 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09029 0.00013 0.00023 0.00048 0.00071 2.09099 R14 3.46894 -0.00031 -0.00090 -0.00149 -0.00235 3.46659 R15 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09759 0.00024 -0.00052 0.00056 0.00003 2.09762 R17 2.70866 0.00008 -0.00104 -0.00040 -0.00146 2.70720 R18 2.09898 0.00028 -0.00032 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75618 0.00013 -0.00025 0.00016 -0.00009 2.75609 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09376 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09404 A4 2.09985 -0.00002 0.00053 0.00027 0.00077 2.10062 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09176 0.00002 -0.00027 0.00000 -0.00025 2.09151 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A8 2.10315 -0.00005 -0.00172 -0.00112 -0.00272 2.10043 A9 2.09141 0.00002 0.00214 0.00128 0.00327 2.09468 A10 2.08623 0.00002 -0.00021 -0.00021 -0.00037 2.08585 A11 2.12692 0.00016 0.00201 0.00213 0.00393 2.13085 A12 2.06983 -0.00017 -0.00187 -0.00190 -0.00362 2.06622 A13 2.10292 -0.00002 0.00046 0.00027 0.00069 2.10361 A14 2.09258 0.00001 -0.00025 -0.00004 -0.00027 2.09231 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08726 A16 2.09307 0.00000 -0.00023 -0.00006 -0.00028 2.09279 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94132 0.00001 -0.00140 -0.00030 -0.00170 1.93962 A20 1.89740 -0.00007 0.00529 0.00139 0.00659 1.90399 A21 1.96439 0.00001 -0.00105 -0.00062 -0.00164 1.96275 A22 1.88935 0.00009 -0.00196 0.00038 -0.00157 1.88778 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.95578 -0.00010 -0.00020 -0.00094 -0.00109 1.95470 A26 2.02860 -0.00015 0.00262 0.00083 0.00318 2.03178 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81490 0.00016 0.00059 0.00126 0.00195 1.81685 A29 1.90763 0.00002 -0.00019 0.00017 -0.00005 1.90759 A30 1.81543 0.00001 -0.00126 -0.00132 -0.00251 1.81293 A31 1.70104 0.00011 0.00072 -0.00005 0.00051 1.70155 A32 1.87335 -0.00019 0.00194 -0.00009 0.00186 1.87521 A33 1.96693 0.00002 -0.00261 -0.00071 -0.00330 1.96362 A34 2.15859 -0.00008 0.00054 -0.00061 -0.00036 2.15823 D1 -0.00970 0.00003 -0.00138 -0.00088 -0.00227 -0.01198 D2 3.12703 0.00000 -0.00192 0.00104 -0.00089 3.12614 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00727 -0.00002 -0.00155 -0.00008 -0.00163 -0.00890 D5 0.00121 -0.00001 0.00117 0.00010 0.00126 0.00248 D6 -3.13320 -0.00001 0.00113 -0.00068 0.00046 -3.13274 D7 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00659 D10 3.12858 -0.00007 0.00391 0.00034 0.00423 3.13281 D11 -3.13048 0.00001 0.00013 -0.00118 -0.00105 -3.13153 D12 -0.00815 -0.00004 0.00444 -0.00158 0.00285 -0.00530 D13 0.00559 -0.00001 0.00240 0.00019 0.00258 0.00817 D14 -3.11366 -0.00008 0.00639 -0.00092 0.00547 -3.10820 D15 -3.11687 0.00004 -0.00183 0.00060 -0.00123 -3.11810 D16 0.04706 -0.00002 0.00216 -0.00050 0.00165 0.04871 D17 1.84521 0.00000 -0.01755 -0.00720 -0.02474 1.82047 D18 -2.35929 0.00008 -0.01745 -0.00603 -0.02353 -2.38282 D19 -0.23503 -0.00004 -0.01548 -0.00681 -0.02230 -0.25733 D20 -1.31568 -0.00005 -0.01326 -0.00761 -0.02087 -1.33655 D21 0.76300 0.00003 -0.01316 -0.00644 -0.01965 0.74335 D22 2.88726 -0.00009 -0.01119 -0.00722 -0.01843 2.86883 D23 -0.01411 0.00003 -0.00263 -0.00097 -0.00361 -0.01772 D24 3.12585 -0.00001 -0.00296 0.00063 -0.00234 3.12351 D25 3.10587 0.00010 -0.00646 0.00014 -0.00629 3.09958 D26 -0.03735 0.00005 -0.00679 0.00175 -0.00502 -0.04237 D27 -2.59481 0.00007 0.01402 0.01304 0.02711 -2.56770 D28 -0.51151 0.00009 0.01658 0.01460 0.03123 -0.48028 D29 1.55395 0.00006 0.01555 0.01347 0.02900 1.58295 D30 0.56892 0.00001 0.01796 0.01192 0.02992 0.59884 D31 2.65221 0.00002 0.02052 0.01349 0.03404 2.68626 D32 -1.56550 0.00000 0.01949 0.01235 0.03181 -1.53369 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00089 0.00162 0.00250 -3.13552 D35 -3.12922 0.00002 0.00118 -0.00076 0.00043 -3.12879 D36 0.00519 0.00002 0.00121 0.00002 0.00123 0.00643 D37 -1.01976 -0.00004 0.00809 0.00140 0.00955 -1.01021 D38 1.01618 -0.00003 0.00614 0.00057 0.00672 1.02290 D39 1.09120 -0.00001 0.00836 0.00208 0.01045 1.10164 D40 3.12713 0.00000 0.00640 0.00125 0.00762 3.13475 D41 3.10886 0.00003 0.00648 0.00194 0.00845 3.11731 D42 -1.13839 0.00004 0.00452 0.00111 0.00563 -1.13276 D43 0.01887 -0.00008 -0.02172 -0.02064 -0.04236 -0.02349 D44 2.17703 -0.00019 -0.01990 -0.02036 -0.04026 2.13677 D45 -2.10936 -0.00011 -0.02037 -0.02020 -0.04053 -2.14989 D46 0.66808 0.00007 0.00931 0.01267 0.02192 0.69000 D47 -1.29307 0.00022 0.00757 0.01302 0.02060 -1.27247 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056293 0.001800 NO RMS Displacement 0.016964 0.001200 NO Predicted change in Energy=-1.451484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123058 1.231903 0.020791 2 6 0 -3.360973 0.902553 0.573227 3 6 0 -4.420097 1.825220 0.543011 4 6 0 -4.229055 3.084842 -0.056063 5 6 0 -2.984589 3.398528 -0.624483 6 6 0 -1.933988 2.481350 -0.580689 7 1 0 -5.896008 1.966838 2.098047 8 1 0 -1.305017 0.513727 0.052241 9 1 0 -3.507857 -0.075783 1.027192 10 6 0 -5.741561 1.470135 1.121427 11 6 0 -5.308590 4.127570 -0.081882 12 1 0 -2.835291 4.365192 -1.104657 13 1 0 -0.970670 2.735164 -1.019006 14 1 0 -5.264181 4.749309 -1.000357 15 16 0 -7.065320 2.027958 -0.019476 16 8 0 -6.658291 3.648413 -0.049775 17 8 0 -6.841529 1.372015 -1.302736 18 1 0 -5.844045 0.386203 1.305163 19 1 0 -5.238192 4.785415 0.810482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395024 0.000000 3 C 2.429224 1.404981 0.000000 4 C 2.806156 2.431452 1.407847 0.000000 5 C 2.419272 2.793934 2.428791 1.403636 0.000000 6 C 1.399516 2.420828 2.806055 2.430383 1.395312 7 H 4.369242 3.143912 2.148605 2.944292 4.235359 8 H 1.089017 2.156286 3.415347 3.895171 3.406024 9 H 2.154195 1.088485 2.163430 3.418058 3.882355 10 C 3.789685 2.507961 1.485569 2.506279 3.790488 11 C 4.306164 3.824019 2.545727 1.501115 2.495375 12 H 3.404616 3.883492 3.417292 2.163660 1.089632 13 H 2.160780 3.406937 3.894412 3.415641 2.156750 14 H 4.825096 4.571204 3.412442 2.175691 2.676272 15 S 5.006124 3.916634 2.711955 3.027002 4.347052 16 O 5.139342 4.335918 2.947022 2.493761 3.726771 17 O 4.902583 3.981696 3.078231 3.363479 4.409395 18 H 4.026235 2.639696 2.163163 3.426920 4.579752 19 H 4.791150 4.319359 3.082787 2.158983 3.010200 6 7 8 9 10 6 C 0.000000 7 H 4.810192 0.000000 8 H 2.160497 5.232022 0.000000 9 H 3.406065 3.319985 2.480032 0.000000 10 C 4.291545 1.106506 4.662703 2.718120 0.000000 11 C 3.787715 3.125047 5.395040 4.705408 2.949132 12 H 2.153079 5.037599 4.302783 4.971860 4.667249 13 H 1.088359 5.879226 2.488803 4.304145 5.379884 14 H 4.050919 4.212061 5.892632 5.520612 3.934824 15 S 5.181804 2.419696 5.956436 4.263424 1.834438 16 O 4.895196 2.832298 6.204371 4.995472 2.637613 17 O 5.082905 3.579546 5.764164 4.317182 2.663855 18 H 4.820231 1.769116 4.710505 2.397598 1.104160 19 H 4.261670 3.167794 5.855947 5.164520 3.367662 11 12 13 14 15 11 C 0.000000 12 H 2.686957 0.000000 13 H 4.651295 2.478133 0.000000 14 H 1.110012 2.461287 4.742507 0.000000 15 S 2.738315 4.953123 6.216426 3.407635 0.000000 16 O 1.432591 4.030121 5.841444 2.014726 1.671067 17 O 3.381341 5.004826 6.033710 3.739729 1.458458 18 H 4.025970 5.540053 5.888053 4.968738 2.437527 19 H 1.110869 3.101335 5.075657 1.811386 3.410395 16 17 18 19 16 O 0.000000 17 O 2.604894 0.000000 18 H 3.625033 2.961070 0.000000 19 H 2.012337 4.322925 4.468202 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 -2.848562 -0.905979 0.151072 2 6 0 -1.628816 -1.426617 -0.281649 3 6 0 -0.518844 -0.583235 -0.456693 4 6 0 -0.640494 0.792812 -0.185164 5 6 0 -1.867753 1.302531 0.266741 6 6 0 -2.968836 0.460695 0.427442 7 1 0 0.970318 -0.904893 -1.971764 8 1 0 -3.706154 -1.564717 0.279747 9 1 0 -1.535882 -2.492539 -0.481582 10 6 0 0.782969 -1.139654 -0.906802 11 6 0 0.496740 1.750280 -0.393252 12 1 0 -1.963892 2.363664 0.494884 13 1 0 -3.918198 0.865495 0.772948 14 1 0 0.483463 2.578454 0.345719 15 16 0 2.130867 -0.393431 0.088931 16 8 0 1.816987 1.205232 -0.282848 17 8 0 1.863690 -0.703952 1.488678 18 1 0 0.824223 -2.239610 -0.819828 19 1 0 0.468414 2.173805 -1.419826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946671 0.7778154 0.6512231 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 344.1454796020 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003851 -0.001097 -0.000056 Ang= 0.46 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) = -0.772724975549E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000111577 -0.000103395 -0.000061156 2 6 0.000049961 -0.000031094 0.000018574 3 6 0.000020454 0.000325815 -0.000177716 4 6 -0.000191229 -0.000412070 0.000452105 5 6 0.000102627 0.000143111 0.000083402 6 6 -0.000085690 0.000040439 -0.000101223 7 1 0.000069331 0.000004790 0.000094221 8 1 -0.000006034 -0.000012883 -0.000024088 9 1 -0.000002354 -0.000005295 0.000002471 10 6 -0.000200337 0.000213055 -0.000076717 11 6 0.000100855 -0.000078706 -0.000460443 12 1 0.000007150 0.000016685 0.000017417 13 1 -0.000004742 -0.000008949 -0.000019562 14 1 0.000194332 0.000017719 -0.000334580 15 16 0.000045821 -0.000053049 -0.000111259 16 8 -0.000168566 0.000136424 0.000738026 17 8 0.000238710 -0.000333081 -0.000194692 18 1 -0.000017320 -0.000145069 -0.000040935 19 1 -0.000041393 0.000285551 0.000196156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738026 RMS 0.000191112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371036 RMS 0.000127459 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6925D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09523 0.10396 0.12366 0.12515 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16923 Eigenvalues --- 0.21487 0.21769 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26307 0.31413 0.32513 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34994 Eigenvalues --- 0.35000 0.35605 0.39248 0.40267 0.41469 Eigenvalues --- 0.42016 0.44742 0.45345 0.45805 0.46636 Eigenvalues --- 0.93418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.16225366D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91764 -0.23649 -0.95571 0.27455 Iteration 1 RMS(Cart)= 0.03155567 RMS(Int)= 0.00071980 Iteration 2 RMS(Cart)= 0.00082115 RMS(Int)= 0.00025917 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65503 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00002 0.00013 2.05707 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.80732 -0.00009 -0.00011 0.00041 0.00041 2.80773 R8 2.65249 0.00005 0.00048 0.00043 0.00085 2.65334 R9 2.83670 -0.00002 0.00055 0.00043 0.00081 2.83751 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00037 2.63638 R11 2.05911 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.09099 0.00008 0.00087 0.00024 0.00111 2.09210 R14 3.46659 -0.00026 -0.00308 -0.00112 -0.00402 3.46256 R15 2.08656 0.00014 0.00038 0.00067 0.00105 2.08761 R16 2.09762 0.00029 -0.00024 0.00039 0.00015 2.09777 R17 2.70720 0.00020 -0.00201 -0.00050 -0.00264 2.70457 R18 2.09924 0.00032 0.00018 0.00030 0.00047 2.09971 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75609 0.00036 -0.00027 0.00045 0.00018 2.75627 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09472 A2 2.09376 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09404 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10062 -0.00002 0.00107 0.00035 0.00130 2.10192 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09027 A6 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09099 A7 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08720 A8 2.10043 -0.00012 -0.00380 -0.00161 -0.00491 2.09553 A9 2.09468 0.00007 0.00455 0.00176 0.00574 2.10042 A10 2.08585 0.00002 -0.00047 -0.00025 -0.00055 2.08530 A11 2.13085 0.00024 0.00514 0.00293 0.00723 2.13808 A12 2.06622 -0.00026 -0.00475 -0.00265 -0.00675 2.05946 A13 2.10361 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09231 0.00001 -0.00042 -0.00012 -0.00046 2.09185 A15 2.08726 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09279 -0.00001 -0.00042 -0.00011 -0.00052 2.09227 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09512 A19 1.93962 0.00002 -0.00243 -0.00087 -0.00329 1.93633 A20 1.90399 -0.00021 0.00976 0.00156 0.01101 1.91500 A21 1.96275 0.00004 -0.00238 -0.00068 -0.00292 1.95984 A22 1.88778 0.00021 -0.00264 0.00045 -0.00218 1.88560 A23 1.85547 -0.00001 -0.00023 -0.00006 -0.00034 1.85513 A24 1.91243 -0.00004 -0.00247 -0.00042 -0.00271 1.90972 A25 1.95470 -0.00017 -0.00132 -0.00147 -0.00254 1.95215 A26 2.03178 -0.00023 0.00466 0.00122 0.00464 2.03642 A27 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A28 1.81685 0.00021 0.00228 0.00208 0.00483 1.82168 A29 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81293 0.00003 -0.00300 -0.00225 -0.00493 1.80799 A31 1.70155 0.00014 0.00092 -0.00078 -0.00053 1.70102 A32 1.87521 -0.00033 0.00287 0.00010 0.00301 1.87822 A33 1.96362 0.00014 -0.00493 -0.00031 -0.00514 1.95848 A34 2.15823 -0.00015 0.00000 -0.00138 -0.00270 2.15553 D1 -0.01198 0.00008 -0.00255 0.00012 -0.00246 -0.01443 D2 3.12614 0.00000 -0.00268 0.00095 -0.00175 3.12439 D3 3.13617 0.00006 -0.00303 0.00006 -0.00298 3.13319 D4 -0.00890 -0.00001 -0.00315 0.00089 -0.00227 -0.01117 D5 0.00248 -0.00002 0.00192 0.00008 0.00199 0.00447 D6 -3.13274 -0.00001 0.00130 -0.00012 0.00119 -3.13155 D7 3.13751 0.00000 0.00239 0.00014 0.00251 3.14003 D8 0.00230 0.00000 0.00177 -0.00006 0.00171 0.00401 D9 0.00659 -0.00005 -0.00045 -0.00013 -0.00056 0.00603 D10 3.13281 -0.00011 0.00542 0.00060 0.00597 3.13879 D11 -3.13153 0.00002 -0.00032 -0.00097 -0.00127 -3.13279 D12 -0.00530 -0.00003 0.00555 -0.00023 0.00526 -0.00004 D13 0.00817 -0.00004 0.00405 -0.00004 0.00400 0.01217 D14 -3.10820 -0.00012 0.00869 -0.00125 0.00737 -3.10083 D15 -3.11810 0.00002 -0.00170 -0.00075 -0.00246 -3.12056 D16 0.04871 -0.00006 0.00294 -0.00196 0.00091 0.04962 D17 1.82047 0.00004 -0.03465 -0.00995 -0.04458 1.77589 D18 -2.38282 0.00019 -0.03320 -0.00894 -0.04229 -2.42511 D19 -0.25733 0.00001 -0.03107 -0.00883 -0.03996 -0.29729 D20 -1.33655 -0.00002 -0.02882 -0.00923 -0.03805 -1.37460 D21 0.74335 0.00013 -0.02737 -0.00822 -0.03577 0.70758 D22 2.86883 -0.00005 -0.02525 -0.00811 -0.03343 2.83540 D23 -0.01772 0.00009 -0.00471 0.00023 -0.00450 -0.02222 D24 3.12351 0.00000 -0.00490 0.00098 -0.00395 3.11956 D25 3.09958 0.00018 -0.00907 0.00148 -0.00752 3.09206 D26 -0.04237 0.00009 -0.00926 0.00223 -0.00697 -0.04934 D27 -2.56770 0.00007 0.03549 0.01966 0.05539 -2.51231 D28 -0.48028 0.00004 0.04096 0.02219 0.06333 -0.41696 D29 1.58295 0.00005 0.03838 0.02024 0.05856 1.64151 D30 0.59884 -0.00002 0.04004 0.01843 0.05863 0.65747 D31 2.68626 -0.00004 0.04551 0.02097 0.06657 2.75282 D32 -1.53369 -0.00004 0.04292 0.01901 0.06180 -1.47190 D33 0.01244 -0.00007 0.00173 -0.00025 0.00150 0.01394 D34 -3.13552 -0.00007 0.00235 -0.00005 0.00230 -3.13322 D35 -3.12879 0.00003 0.00192 -0.00100 0.00095 -3.12784 D36 0.00643 0.00002 0.00254 -0.00080 0.00175 0.00818 D37 -1.01021 -0.00012 0.01433 0.00123 0.01580 -0.99441 D38 1.02290 0.00000 0.01021 0.00060 0.01087 1.03378 D39 1.10164 -0.00008 0.01557 0.00137 0.01700 1.11865 D40 3.13475 0.00003 0.01144 0.00074 0.01208 -3.13635 D41 3.11731 0.00000 0.01251 0.00133 0.01397 3.13129 D42 -1.13276 0.00011 0.00838 0.00070 0.00905 -1.12371 D43 -0.02349 -0.00006 -0.05508 -0.03101 -0.08606 -0.10955 D44 2.13677 -0.00026 -0.05210 -0.03053 -0.08263 2.05414 D45 -2.14989 -0.00014 -0.05254 -0.03035 -0.08271 -2.23260 D46 0.69000 0.00012 0.02733 0.01928 0.04636 0.73636 D47 -1.27247 0.00037 0.02517 0.01966 0.04484 -1.22762 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108301 0.001800 NO RMS Displacement 0.031484 0.001200 NO Predicted change in Energy=-2.514303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114916 1.238033 0.035298 2 6 0 -3.356289 0.902839 0.575930 3 6 0 -4.421397 1.818818 0.534780 4 6 0 -4.231798 3.078639 -0.063271 5 6 0 -2.984339 3.396735 -0.623730 6 6 0 -1.928344 2.486696 -0.568540 7 1 0 -5.882321 1.916449 2.104912 8 1 0 -1.292472 0.525601 0.078197 9 1 0 -3.501399 -0.075655 1.030296 10 6 0 -5.741303 1.451928 1.109931 11 6 0 -5.307722 4.125451 -0.097977 12 1 0 -2.836958 4.362464 -1.106570 13 1 0 -0.962873 2.745641 -0.998998 14 1 0 -5.288553 4.706425 -1.043705 15 16 0 -7.081477 2.046695 0.011048 16 8 0 -6.657976 3.662848 0.007535 17 8 0 -6.891143 1.423966 -1.294079 18 1 0 -5.845074 0.362264 1.259138 19 1 0 -5.201959 4.820716 0.762260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394864 0.000000 3 C 2.430359 1.405406 0.000000 4 C 2.806908 2.430884 1.407395 0.000000 5 C 2.418720 2.792320 2.428395 1.404085 0.000000 6 C 1.399495 2.420216 2.806900 2.431377 1.395114 7 H 4.351654 3.121863 2.146892 2.962420 4.246768 8 H 1.088951 2.156244 3.416292 3.895851 3.405661 9 H 2.153632 1.088556 2.163553 3.417446 3.880804 10 C 3.788306 2.504984 1.485785 2.510218 3.793244 11 C 4.306849 3.827201 2.550785 1.501543 2.491094 12 H 3.404008 3.881948 3.416813 2.163852 1.089719 13 H 2.160984 3.406576 3.895236 3.416481 2.156635 14 H 4.823480 4.563346 3.403211 2.174321 2.683481 15 S 5.032022 3.937578 2.720707 3.031683 4.360286 16 O 5.149746 4.340721 2.946306 2.496528 3.736966 17 O 4.961266 4.032828 3.098432 3.365256 4.427675 18 H 4.022292 2.636863 2.161736 3.424926 4.575698 19 H 4.784759 4.334856 3.110051 2.158135 2.977672 6 7 8 9 10 6 C 0.000000 7 H 4.806919 0.000000 8 H 2.160670 5.206606 0.000000 9 H 3.405351 3.285129 2.479387 0.000000 10 C 4.292629 1.107092 4.659898 2.712383 0.000000 11 C 3.785121 3.172156 5.395571 4.710105 2.965596 12 H 2.152571 5.056762 4.302398 4.970369 4.671115 13 H 1.088338 5.875610 2.489490 4.303702 5.380954 14 H 4.055118 4.248567 5.891232 5.510325 3.928725 15 S 5.204258 2.416445 5.985885 4.284880 1.832310 16 O 4.907608 2.837347 6.215782 4.998642 2.635096 17 O 5.126907 3.579582 5.833980 4.375151 2.664992 18 H 4.816056 1.769806 4.706112 2.395194 1.104717 19 H 4.235001 3.271143 5.848080 5.190202 3.429359 11 12 13 14 15 11 C 0.000000 12 H 2.679199 0.000000 13 H 4.646872 2.477475 0.000000 14 H 1.110090 2.476404 4.749545 0.000000 15 S 2.734835 4.962640 6.240676 3.376573 0.000000 16 O 1.431195 4.041146 5.855644 2.017295 1.670723 17 O 3.352000 5.010623 6.080977 3.661355 1.458553 18 H 4.036345 5.535967 5.883498 4.948185 2.433871 19 H 1.111120 3.048893 5.037640 1.811649 3.433963 16 17 18 19 16 O 0.000000 17 O 2.600223 0.000000 18 H 3.622316 2.956415 0.000000 19 H 2.007549 4.315065 4.531918 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 -2.865233 -0.898531 0.147521 2 6 0 -1.642726 -1.429259 -0.264122 3 6 0 -0.524602 -0.594491 -0.431833 4 6 0 -0.641882 0.784223 -0.174629 5 6 0 -1.871629 1.303791 0.260371 6 6 0 -2.980204 0.470697 0.413200 7 1 0 0.950104 -0.979765 -1.943770 8 1 0 -3.728851 -1.550890 0.267554 9 1 0 -1.553850 -2.497413 -0.454130 10 6 0 0.774614 -1.169007 -0.867181 11 6 0 0.494975 1.743118 -0.381290 12 1 0 -1.963733 2.366940 0.481094 13 1 0 -3.931175 0.884299 0.743453 14 1 0 0.504514 2.544348 0.386980 15 16 0 2.140789 -0.392784 0.075369 16 8 0 1.815543 1.193116 -0.337488 17 8 0 1.904441 -0.653666 1.490805 18 1 0 0.813464 -2.265080 -0.734843 19 1 0 0.437150 2.203268 -1.390996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114568 0.7716538 0.6463762 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 343.9574182558 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006950 -0.001814 0.000002 Ang= 0.82 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) = -0.773092494846E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.000187206 -0.000136250 -0.000060159 2 6 0.000089021 -0.000106840 -0.000052952 3 6 -0.000008673 0.000399396 -0.000248713 4 6 -0.000217479 -0.000417084 0.000647977 5 6 0.000200177 0.000165088 0.000039886 6 6 -0.000144199 0.000069489 -0.000150595 7 1 0.000084174 -0.000020724 0.000037542 8 1 -0.000007423 -0.000029346 -0.000069022 9 1 -0.000004809 0.000013692 0.000027794 10 6 -0.000208131 0.000073536 0.000186322 11 6 0.000302373 0.000028482 -0.000637695 12 1 0.000017308 0.000036784 0.000086608 13 1 -0.000000330 -0.000025579 -0.000030914 14 1 0.000253769 0.000003843 -0.000440605 15 16 -0.000081344 -0.000044615 -0.000260498 16 8 -0.000353985 0.000335328 0.001084292 17 8 0.000342933 -0.000618543 -0.000390521 18 1 0.000014455 -0.000106738 0.000012150 19 1 -0.000090631 0.000380081 0.000219104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084292 RMS 0.000274068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658280 RMS 0.000199649 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2100D-01 7.2577D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08796 0.09673 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17559 Eigenvalues --- 0.21596 0.21999 0.22247 0.22764 0.23695 Eigenvalues --- 0.24583 0.26288 0.31468 0.32516 0.32996 Eigenvalues --- 0.33137 0.33389 0.34861 0.34914 0.34989 Eigenvalues --- 0.35000 0.35191 0.39264 0.40629 0.41461 Eigenvalues --- 0.43643 0.44839 0.45440 0.45815 0.47121 Eigenvalues --- 0.94782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.45072125D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81990 9.22746 -2.67689 -2.75895 1.02829 Iteration 1 RMS(Cart)= 0.05474979 RMS(Int)= 0.00244567 Iteration 2 RMS(Cart)= 0.00273646 RMS(Int)= 0.00101822 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00101821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00105 -0.00033 0.00098 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00013 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00022 -0.00182 2.65401 R5 2.05707 0.00000 -0.00013 -0.00003 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.80773 -0.00007 -0.00198 0.00039 -0.00117 2.80656 R8 2.65334 0.00012 -0.00188 -0.00014 -0.00227 2.65106 R9 2.83751 0.00004 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63638 -0.00011 0.00127 -0.00044 0.00100 2.63738 R11 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05670 R13 2.09210 0.00001 -0.00163 0.00055 -0.00108 2.09102 R14 3.46256 -0.00015 0.00651 -0.00197 0.00526 3.46783 R15 2.08761 0.00011 -0.00303 0.00178 -0.00125 2.08636 R16 2.09777 0.00038 -0.00105 0.00082 -0.00023 2.09753 R17 2.70457 0.00047 0.00482 -0.00171 0.00259 2.70716 R18 2.09971 0.00040 -0.00106 0.00055 -0.00051 2.09920 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75627 0.00066 -0.00170 0.00041 -0.00129 2.75498 A1 2.09472 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10192 -0.00002 -0.00207 0.00010 -0.00244 2.09947 A5 2.09027 0.00003 0.00111 -0.00017 0.00117 2.09144 A6 2.09099 0.00000 0.00095 0.00008 0.00127 2.09226 A7 2.08720 0.00005 0.00109 0.00010 0.00138 2.08858 A8 2.09553 -0.00022 0.00855 -0.00026 0.01024 2.10576 A9 2.10042 0.00017 -0.00966 0.00017 -0.01170 2.08872 A10 2.08530 0.00000 0.00074 0.00025 0.00166 2.08696 A11 2.13808 0.00035 -0.01389 0.00205 -0.01507 2.12301 A12 2.05946 -0.00034 0.01317 -0.00237 0.01334 2.07280 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00230 2.10243 A14 2.09185 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09227 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09550 A18 2.09512 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93633 0.00007 0.00653 -0.00108 0.00547 1.94180 A20 1.91500 -0.00040 -0.01553 0.00036 -0.01624 1.89875 A21 1.95984 0.00008 0.00465 -0.00060 0.00456 1.96440 A22 1.88560 0.00034 0.00109 0.00218 0.00322 1.88882 A23 1.85513 -0.00005 0.00096 0.00025 0.00100 1.85613 A24 1.90972 -0.00001 0.00290 -0.00101 0.00258 1.91230 A25 1.95215 -0.00024 0.00649 -0.00149 0.00601 1.95817 A26 2.03642 -0.00035 -0.00449 -0.00018 -0.00951 2.02690 A27 1.92851 0.00028 0.00035 0.00033 0.00177 1.93028 A28 1.82168 0.00029 -0.01347 0.00257 -0.00900 1.81269 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.80799 0.00004 0.01137 -0.00170 0.01085 1.81885 A31 1.70102 0.00024 0.00577 -0.00202 0.00117 1.70219 A32 1.87822 -0.00053 -0.00393 0.00017 -0.00356 1.87466 A33 1.95848 0.00028 0.00579 -0.00043 0.00573 1.96421 A34 2.15553 -0.00026 0.01214 -0.00190 0.00490 2.16042 D1 -0.01443 0.00013 0.00146 -0.00003 0.00134 -0.01309 D2 3.12439 0.00003 -0.00045 0.00058 0.00003 3.12442 D3 3.13319 0.00011 0.00110 0.00058 0.00165 3.13484 D4 -0.01117 0.00000 -0.00081 0.00118 0.00034 -0.01084 D5 0.00447 -0.00004 -0.00238 0.00087 -0.00151 0.00296 D6 -3.13155 -0.00003 -0.00161 0.00066 -0.00089 -3.13244 D7 3.14003 -0.00002 -0.00201 0.00026 -0.00182 3.13821 D8 0.00401 -0.00001 -0.00124 0.00005 -0.00120 0.00281 D9 0.00603 -0.00008 0.00179 -0.00063 0.00125 0.00728 D10 3.13879 -0.00015 -0.00828 0.00167 -0.00683 3.13196 D11 -3.13279 0.00003 0.00370 -0.00123 0.00256 -3.13023 D12 -0.00004 -0.00005 -0.00637 0.00107 -0.00552 -0.00556 D13 0.01217 -0.00007 -0.00406 0.00045 -0.00363 0.00855 D14 -3.10083 -0.00020 -0.00415 0.00373 -0.00078 -3.10161 D15 -3.12056 0.00001 0.00609 -0.00186 0.00427 -3.11630 D16 0.04962 -0.00012 0.00601 0.00142 0.00711 0.05673 D17 1.77589 0.00011 0.07902 -0.01037 0.06874 1.84463 D18 -2.42511 0.00032 0.07452 -0.00811 0.06573 -2.35938 D19 -0.29729 0.00008 0.07040 -0.00955 0.06066 -0.23663 D20 -1.37460 0.00003 0.06883 -0.00805 0.06073 -1.31388 D21 0.70758 0.00024 0.06433 -0.00579 0.05772 0.76530 D22 2.83540 0.00000 0.06022 -0.00723 0.05264 2.88804 D23 -0.02222 0.00016 0.00320 0.00040 0.00349 -0.01873 D24 3.11956 0.00003 0.00150 0.00073 0.00212 3.12168 D25 3.09206 0.00030 0.00269 -0.00267 0.00027 3.09233 D26 -0.04934 0.00017 0.00099 -0.00233 -0.00110 -0.05045 D27 -2.51231 0.00010 -0.12219 0.01136 -0.10984 -2.62215 D28 -0.41696 0.00003 -0.13856 0.01348 -0.12422 -0.54118 D29 1.64151 0.00005 -0.12637 0.01137 -0.11520 1.52631 D30 0.65747 -0.00004 -0.12202 0.01455 -0.10683 0.55064 D31 2.75282 -0.00011 -0.13839 0.01667 -0.12122 2.63160 D32 -1.47190 -0.00009 -0.12620 0.01457 -0.11220 -1.58409 D33 0.01394 -0.00010 0.00005 -0.00106 -0.00092 0.01302 D34 -3.13322 -0.00011 -0.00072 -0.00085 -0.00154 -3.13477 D35 -3.12784 0.00002 0.00175 -0.00140 0.00045 -3.12739 D36 0.00818 0.00001 0.00098 -0.00118 -0.00017 0.00801 D37 -0.99441 -0.00021 -0.02147 -0.00199 -0.02257 -1.01698 D38 1.03378 0.00004 -0.01391 -0.00325 -0.01691 1.01687 D39 1.11865 -0.00016 -0.02210 -0.00175 -0.02361 1.09503 D40 -3.13635 0.00009 -0.01454 -0.00302 -0.01795 3.12888 D41 3.13129 -0.00004 -0.01895 -0.00080 -0.01929 3.11200 D42 -1.12371 0.00021 -0.01139 -0.00207 -0.01363 -1.13734 D43 -0.10955 -0.00002 0.18977 -0.02347 0.16622 0.05668 D44 2.05414 -0.00034 0.18459 -0.02351 0.16101 2.21515 D45 -2.23260 -0.00020 0.18351 -0.02253 0.16167 -2.07093 D46 0.73636 0.00019 -0.10945 0.01719 -0.09313 0.64323 D47 -1.22762 0.00058 -0.10973 0.01813 -0.09150 -1.31913 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.195831 0.001800 NO RMS Displacement 0.054954 0.001200 NO Predicted change in Energy=-1.650981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126337 1.229697 0.014778 2 6 0 -3.362893 0.903299 0.572881 3 6 0 -4.419040 1.828630 0.545130 4 6 0 -4.227692 3.086321 -0.057069 5 6 0 -2.986342 3.397007 -0.632049 6 6 0 -1.937314 2.477434 -0.590363 7 1 0 -5.903971 2.003835 2.089797 8 1 0 -1.309379 0.510201 0.045052 9 1 0 -3.510318 -0.074277 1.028269 10 6 0 -5.742093 1.485144 1.125875 11 6 0 -5.308400 4.126611 -0.067024 12 1 0 -2.837791 4.361833 -1.116153 13 1 0 -0.975324 2.728510 -1.033147 14 1 0 -5.246221 4.787307 -0.956768 15 16 0 -7.055540 2.017533 -0.039883 16 8 0 -6.654629 3.637663 -0.096094 17 8 0 -6.815536 1.338124 -1.307238 18 1 0 -5.846445 0.405629 1.332497 19 1 0 -5.263048 4.746051 0.853966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395380 0.000000 3 C 2.428267 1.404440 0.000000 4 C 2.804979 2.431110 1.407496 0.000000 5 C 2.419757 2.795035 2.428616 1.402881 0.000000 6 C 1.399562 2.421428 2.805219 2.429193 1.395641 7 H 4.378985 3.157418 2.149817 2.930993 4.226337 8 H 1.089042 2.156398 3.414429 3.894018 3.406511 9 H 2.154743 1.088471 2.163390 3.417889 3.883429 10 C 3.791237 2.510963 1.485166 2.501307 3.786777 11 C 4.303990 3.818928 2.538978 1.500077 2.498705 12 H 3.405209 3.884588 3.417210 2.163426 1.089639 13 H 2.160884 3.407522 3.893575 3.414478 2.156841 14 H 4.830545 4.579548 3.419604 2.177202 2.673093 15 S 4.992065 3.905462 2.707223 3.023132 4.337278 16 O 5.129914 4.331258 2.946460 2.489081 3.715036 17 O 4.873198 3.955333 3.068396 3.363933 4.399727 18 H 4.031708 2.644375 2.163877 3.425984 4.581263 19 H 4.786224 4.296084 3.052716 2.157927 3.035053 6 7 8 9 10 6 C 0.000000 7 H 4.810605 0.000000 8 H 2.160569 5.246161 0.000000 9 H 3.406691 3.342898 2.480416 0.000000 10 C 4.290275 1.106522 4.665581 2.724360 0.000000 11 C 3.789181 3.084276 5.392880 4.698960 2.930605 12 H 2.153665 5.023915 4.303430 4.972918 4.662296 13 H 1.088357 5.879583 2.488975 4.304794 5.378608 14 H 4.051991 4.178744 5.898813 5.530708 3.935425 15 S 5.168247 2.421123 5.941181 4.252672 1.835095 16 O 4.882981 2.830372 6.194566 4.992934 2.638043 17 O 5.060532 3.579661 5.729913 4.286483 2.663444 18 H 4.824010 1.769485 4.717353 2.404236 1.104054 19 H 4.277057 3.075355 5.850493 5.132057 3.307104 11 12 13 14 15 11 C 0.000000 12 H 2.694422 0.000000 13 H 4.654421 2.478592 0.000000 14 H 1.109968 2.450911 4.741840 0.000000 15 S 2.738876 4.944037 6.201700 3.433068 0.000000 16 O 1.432567 4.016615 5.827447 2.011480 1.669944 17 O 3.403711 5.000178 6.009690 3.805580 1.457870 18 H 4.011716 5.540707 5.892357 4.979970 2.437945 19 H 1.110849 3.148152 5.100612 1.811282 3.384791 16 17 18 19 16 O 0.000000 17 O 2.603967 0.000000 18 H 3.624925 2.962581 0.000000 19 H 2.016838 4.323770 4.405521 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 -2.839773 -0.909726 0.151095 2 6 0 -1.621309 -1.424824 -0.292868 3 6 0 -0.515919 -0.576690 -0.469604 4 6 0 -0.639639 0.796808 -0.188107 5 6 0 -1.863808 1.300961 0.275914 6 6 0 -2.961730 0.454703 0.437861 7 1 0 0.981261 -0.854494 -1.987165 8 1 0 -3.695000 -1.571500 0.280143 9 1 0 -1.526488 -2.489312 -0.499371 10 6 0 0.788042 -1.118331 -0.930071 11 6 0 0.496660 1.750849 -0.409157 12 1 0 -1.960546 2.360014 0.513323 13 1 0 -3.909829 0.854724 0.792278 14 1 0 0.468144 2.607492 0.296093 15 16 0 2.125127 -0.392570 0.096110 16 8 0 1.813834 1.212798 -0.242422 17 8 0 1.844098 -0.735544 1.484914 18 1 0 0.833460 -2.219889 -0.871401 19 1 0 0.488375 2.133555 -1.451968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871386 0.7813433 0.6543354 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 344.3141786623 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011173 0.002699 -0.000088 Ang= -1.32 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) = -0.772030710170E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 -0.000194180 -0.000040256 -0.000045800 2 6 0.000174377 -0.000196412 -0.000044956 3 6 -0.000010143 -0.000127045 0.000181394 4 6 0.000232792 0.000104670 0.000506234 5 6 0.000387430 0.000120515 -0.000159543 6 6 -0.000122008 0.000000525 -0.000082461 7 1 0.000125324 -0.000098335 -0.000000114 8 1 -0.000014847 -0.000006195 -0.000049375 9 1 0.000004177 0.000028887 0.000021091 10 6 -0.000283840 -0.000279786 0.000173860 11 6 0.000165846 0.000376114 -0.000641779 12 1 0.000016627 0.000011771 0.000068454 13 1 -0.000010262 -0.000036327 -0.000021523 14 1 0.000183152 0.000042984 -0.000276905 15 16 -0.000180185 -0.000185142 0.000023792 16 8 -0.000683144 0.000673719 0.000604645 17 8 0.000237836 -0.000535335 -0.000418228 18 1 0.000055362 -0.000118295 0.000020413 19 1 -0.000084314 0.000263944 0.000140801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683144 RMS 0.000251268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910007 RMS 0.000208192 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.43D-01 Trust test=-6.43D-01 RLast= 4.50D-01 DXMaxT set to 3.11D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00752 0.01446 0.01618 0.01850 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02582 0.04444 0.05935 0.06458 0.07113 Eigenvalues --- 0.07614 0.09511 0.10380 0.12302 0.12441 Eigenvalues --- 0.14626 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23493 Eigenvalues --- 0.24444 0.24732 0.32349 0.32503 0.32889 Eigenvalues --- 0.33139 0.33206 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37444 0.39727 0.41452 Eigenvalues --- 0.43782 0.45090 0.45795 0.46232 0.57800 Eigenvalues --- 0.92238 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37885 0.37371 0.37088 -0.27495 -0.26486 D29 D32 D27 D30 D46 1 -0.25752 -0.24742 -0.24445 -0.23435 -0.22826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94169815D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.137D+01 DidBck=T Rises=F En-DIIS coefs: 0.32284 0.00000 0.00000 0.00000 0.67716 Iteration 1 RMS(Cart)= 0.11455724 RMS(Int)= 0.24384126 Iteration 2 RMS(Cart)= 0.09688224 RMS(Int)= 0.17402475 Iteration 3 RMS(Cart)= 0.06959434 RMS(Int)= 0.10990358 Iteration 4 RMS(Cart)= 0.06656084 RMS(Int)= 0.05542362 Iteration 5 RMS(Cart)= 0.03823571 RMS(Int)= 0.03358240 Iteration 6 RMS(Cart)= 0.00702916 RMS(Int)= 0.03317005 Iteration 7 RMS(Cart)= 0.00023226 RMS(Int)= 0.03316968 Iteration 8 RMS(Cart)= 0.00001020 RMS(Int)= 0.03316968 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.03316968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00037 -0.00866 -0.00053 2.63635 R2 2.64479 0.00003 0.00010 -0.00051 0.01239 2.65718 R3 2.05799 -0.00001 0.00005 -0.00076 -0.00071 2.05728 R4 2.65401 0.00011 0.00026 0.01342 0.00952 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65978 0.00056 0.00064 -0.00381 -0.01111 2.64867 R7 2.80656 0.00011 0.00056 0.00525 0.03832 2.84488 R8 2.65106 0.00032 0.00057 0.01702 0.00911 2.66018 R9 2.83474 0.00059 0.00092 0.01982 -0.00650 2.82824 R10 2.63738 -0.00007 -0.00030 -0.00859 -0.00464 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00041 2.05953 R12 2.05670 -0.00001 0.00002 0.00008 0.00010 2.05680 R13 2.09102 -0.00006 -0.00070 0.00428 0.00358 2.09461 R14 3.46783 0.00014 0.00153 -0.03625 -0.00858 3.45924 R15 2.08636 0.00011 -0.00012 0.00577 0.00565 2.09201 R16 2.09753 0.00026 0.00047 0.00226 0.00273 2.10027 R17 2.70716 0.00073 0.00189 -0.00975 -0.03725 2.66990 R18 2.09920 0.00026 0.00010 0.00282 0.00293 2.10213 R19 3.15574 0.00091 0.00236 0.01831 0.00794 3.16367 R20 2.75498 0.00065 0.00103 0.01321 0.01424 2.76921 A1 2.09574 0.00012 0.00020 -0.00807 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00597 0.00295 2.09633 A3 2.09405 -0.00007 -0.00030 0.00212 -0.00129 2.09276 A4 2.09947 -0.00002 -0.00019 0.01724 0.00591 2.10538 A5 2.09144 0.00002 0.00030 -0.00682 -0.00097 2.09048 A6 2.09226 0.00000 -0.00011 -0.01039 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00740 -0.00936 2.07922 A8 2.10576 -0.00018 -0.00030 -0.07546 -0.02871 2.07705 A9 2.08872 0.00019 0.00001 0.08349 0.03793 2.12665 A10 2.08696 -0.00014 -0.00032 -0.01458 0.00982 2.09677 A11 2.12301 0.00025 0.00093 0.11945 0.01453 2.13755 A12 2.07280 -0.00010 -0.00042 -0.10393 -0.02404 2.04875 A13 2.10243 -0.00005 -0.00005 0.01826 -0.00149 2.10094 A14 2.09303 0.00002 -0.00010 -0.01046 -0.00072 2.09231 A15 2.08773 0.00003 0.00014 -0.00779 0.00219 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00085 -0.00048 2.09501 A18 2.09465 -0.00003 0.00014 0.00437 0.00355 2.09820 A19 1.94180 -0.00001 0.00085 -0.03071 -0.03399 1.90781 A20 1.89875 -0.00031 -0.00539 0.08526 0.05970 1.95845 A21 1.96440 0.00007 0.00090 -0.02691 -0.01202 1.95238 A22 1.88882 0.00024 0.00200 -0.01507 -0.00969 1.87913 A23 1.85613 -0.00005 -0.00012 -0.00582 -0.00871 1.84742 A24 1.91230 0.00009 0.00202 -0.00929 0.00157 1.91388 A25 1.95817 -0.00013 -0.00143 -0.05632 -0.04078 1.91739 A26 2.02690 -0.00027 -0.00107 0.08307 -0.08342 1.94349 A27 1.93028 0.00020 0.00247 -0.00361 0.05606 1.98635 A28 1.81269 0.00024 0.00100 0.06075 0.11145 1.92413 A29 1.90750 -0.00002 0.00025 0.00031 -0.00780 1.89971 A30 1.81885 -0.00001 -0.00126 -0.08498 -0.02990 1.78895 A31 1.70219 0.00045 -0.00138 -0.01934 -0.11182 1.59037 A32 1.87466 -0.00040 -0.00252 0.01478 0.00177 1.87643 A33 1.96421 0.00010 0.00405 -0.02175 -0.00671 1.95750 A34 2.16042 -0.00031 -0.00170 -0.02451 -0.18438 1.97604 D1 -0.01309 0.00007 0.00343 0.01203 0.01581 0.00271 D2 3.12442 0.00000 0.00343 0.01862 0.02341 -3.13536 D3 3.13484 0.00007 0.00377 0.00954 0.01296 -3.13539 D4 -0.01084 0.00000 0.00377 0.01614 0.02056 0.00972 D5 0.00296 -0.00002 -0.00216 -0.00198 -0.00484 -0.00188 D6 -3.13244 0.00000 -0.00148 -0.00518 -0.00706 -3.13949 D7 3.13821 -0.00002 -0.00250 0.00052 -0.00198 3.13623 D8 0.00281 0.00000 -0.00182 -0.00268 -0.00420 -0.00138 D9 0.00728 -0.00005 -0.00031 -0.01083 -0.01021 -0.00292 D10 3.13196 -0.00016 -0.00550 0.03349 0.03103 -3.12020 D11 -3.13023 0.00002 -0.00032 -0.01744 -0.01780 3.13515 D12 -0.00556 -0.00008 -0.00550 0.02689 0.02344 0.01788 D13 0.00855 -0.00003 -0.00403 -0.00051 -0.00622 0.00232 D14 -3.10161 -0.00022 -0.01351 -0.03403 -0.05404 3.12754 D15 -3.11630 0.00008 0.00111 -0.04285 -0.04802 3.11887 D16 0.05673 -0.00011 -0.00837 -0.07637 -0.09583 -0.03910 D17 1.84463 0.00004 0.01522 -0.40023 -0.38304 1.46159 D18 -2.35938 0.00013 0.01478 -0.38329 -0.37887 -2.73825 D19 -0.23663 0.00007 0.01417 -0.35324 -0.34204 -0.57867 D20 -1.31388 -0.00007 0.01003 -0.35679 -0.34111 -1.65499 D21 0.76530 0.00002 0.00959 -0.33984 -0.33695 0.42835 D22 2.88804 -0.00004 0.00898 -0.30979 -0.30011 2.58793 D23 -0.01873 0.00008 0.00532 0.01046 0.01719 -0.00154 D24 3.12168 -0.00001 0.00538 0.01974 0.02556 -3.13594 D25 3.09233 0.00028 0.01454 0.04701 0.06328 -3.12757 D26 -0.05045 0.00018 0.01460 0.05629 0.07166 0.02121 D27 -2.62215 0.00013 0.00659 0.78147 0.81396 -1.80819 D28 -0.54118 0.00015 0.00601 0.87989 0.86975 0.32857 D29 1.52631 0.00010 0.00550 0.82324 0.81368 2.33999 D30 0.55064 -0.00006 -0.00282 0.74669 0.76682 1.31746 D31 2.63160 -0.00004 -0.00340 0.84511 0.82261 -2.82897 D32 -1.58409 -0.00009 -0.00391 0.78846 0.76654 -0.81755 D33 0.01302 -0.00006 -0.00223 -0.00926 -0.01172 0.00130 D34 -3.13477 -0.00008 -0.00292 -0.00608 -0.00952 3.13890 D35 -3.12739 0.00004 -0.00229 -0.01851 -0.02008 3.13571 D36 0.00801 0.00002 -0.00298 -0.01533 -0.01788 -0.00987 D37 -1.01698 -0.00006 -0.00872 0.07868 0.10032 -0.91667 D38 1.01687 0.00012 -0.00564 0.05139 0.05065 1.06752 D39 1.09503 -0.00011 -0.00968 0.08277 0.08836 1.18339 D40 3.12888 0.00007 -0.00660 0.05548 0.03869 -3.11561 D41 3.11200 0.00001 -0.00762 0.06257 0.07358 -3.09761 D42 -1.13734 0.00019 -0.00454 0.03528 0.02392 -1.11342 D43 0.05668 -0.00007 -0.00715 -1.21218 -1.16378 -1.10711 D44 2.21515 -0.00022 -0.00888 -1.18649 -1.18939 1.02576 D45 -2.07093 -0.00015 -0.00871 -1.19525 -1.16633 3.04593 D46 0.64323 0.00011 0.00890 0.73027 0.67780 1.32102 D47 -1.31913 0.00030 0.01116 0.73018 0.72995 -0.58917 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.461131 0.001800 NO RMS Displacement 0.348061 0.001200 NO Predicted change in Energy=-8.082212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068875 1.270983 0.113942 2 6 0 -3.329882 0.896472 0.578590 3 6 0 -4.422779 1.781253 0.481815 4 6 0 -4.227050 3.047907 -0.085466 5 6 0 -2.953559 3.423803 -0.552964 6 6 0 -1.878685 2.542947 -0.454476 7 1 0 -5.798388 1.547378 2.110162 8 1 0 -1.231890 0.578726 0.187631 9 1 0 -3.472071 -0.087199 1.023502 10 6 0 -5.760959 1.350090 1.020086 11 6 0 -5.337690 4.038948 -0.241173 12 1 0 -2.804871 4.411720 -0.988515 13 1 0 -0.895698 2.835294 -0.819039 14 1 0 -5.670606 4.069474 -1.301114 15 16 0 -7.145562 2.260953 0.242827 16 8 0 -6.426235 3.728800 0.604422 17 8 0 -7.114551 1.969105 -1.192886 18 1 0 -5.920301 0.260706 0.904343 19 1 0 -5.068661 5.069193 0.080769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.436508 1.409478 0.000000 4 C 2.802667 2.423748 1.401616 0.000000 5 C 2.421170 2.794537 2.434614 1.407704 0.000000 6 C 1.406117 2.425712 2.815889 2.430219 1.393183 7 H 4.239170 2.977065 2.144414 3.088927 4.325074 8 H 1.088666 2.157633 3.422629 3.891326 3.406918 9 H 2.154279 1.088932 2.165268 3.410087 3.883457 10 C 3.802479 2.512136 1.505445 2.541202 3.828351 11 C 4.298010 3.818175 2.541054 1.496639 2.481874 12 H 3.409007 3.884382 3.420358 2.167505 1.089859 13 H 2.166533 3.411400 3.904295 3.417782 2.156833 14 H 4.775606 4.368092 3.157826 2.145986 2.891188 15 S 5.173916 4.066198 2.775027 3.040524 4.422488 16 O 5.026731 4.196445 2.796749 2.403326 3.673152 17 O 5.258710 4.314209 3.175776 3.275341 4.454156 18 H 4.059419 2.687115 2.175585 3.408124 4.574985 19 H 4.840064 4.547832 3.374692 2.195801 2.753649 6 7 8 9 10 6 C 0.000000 7 H 4.788799 0.000000 8 H 2.165367 5.048496 0.000000 9 H 3.411886 3.043751 2.482045 0.000000 10 C 4.320798 1.108417 4.669096 2.702744 0.000000 11 C 3.774683 3.456724 5.386521 4.701598 2.999981 12 H 2.152981 5.173722 4.306905 4.973293 4.706008 13 H 1.088410 5.854513 2.493694 4.309713 5.409157 14 H 4.174416 4.244303 5.839854 5.245506 3.576477 15 S 5.320314 2.410603 6.148532 4.429200 1.830554 16 O 4.817439 2.723977 6.089163 4.844024 2.504722 17 O 5.318725 3.580540 6.200378 4.733754 2.666953 18 H 4.836287 1.767594 4.753526 2.475696 1.107043 19 H 4.104186 4.129664 5.907328 5.479619 3.897861 11 12 13 14 15 11 C 0.000000 12 H 2.666956 0.000000 13 H 4.638319 2.481689 0.000000 14 H 1.111414 2.902980 4.955335 0.000000 15 S 2.581458 4.998360 6.365393 2.798214 0.000000 16 O 1.412852 4.014736 5.780262 2.078004 1.674144 17 O 2.889159 4.957971 6.290006 2.551125 1.465405 18 H 3.990834 5.524467 5.902981 4.408300 2.437182 19 H 1.112397 2.588510 4.818047 1.808694 3.496569 16 17 18 19 16 O 0.000000 17 O 2.607801 0.000000 18 H 3.517613 2.956896 0.000000 19 H 1.978351 3.926628 4.952284 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 -2.950403 -0.833928 0.132874 2 6 0 -1.719591 -1.441639 -0.116289 3 6 0 -0.547734 -0.667665 -0.236052 4 6 0 -0.633604 0.725170 -0.105029 5 6 0 -1.876781 1.336149 0.145666 6 6 0 -3.030271 0.563815 0.263646 7 1 0 0.845213 -1.520256 -1.625765 8 1 0 -3.849323 -1.440382 0.229571 9 1 0 -1.662536 -2.523851 -0.222762 10 6 0 0.756391 -1.358732 -0.532783 11 6 0 0.564695 1.616680 -0.201026 12 1 0 -1.939604 2.419962 0.241553 13 1 0 -3.989750 1.038670 0.459984 14 1 0 0.867692 1.952537 0.814175 15 16 0 2.200970 -0.369620 0.001800 16 8 0 1.641546 0.963920 -0.841689 17 8 0 2.099002 -0.188671 1.452410 18 1 0 0.803551 -2.364962 -0.073630 19 1 0 0.408639 2.511114 -0.843726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709784 0.7487587 0.6343569 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 344.8963161190 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997186 0.073927 -0.012339 0.001759 Ang= 8.60 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) = -0.741611478200E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-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 -0.001618829 0.003617536 -0.001389089 2 6 -0.000102603 0.001003397 -0.000138405 3 6 -0.006054978 -0.005794435 0.003630677 4 6 0.009160304 0.001273343 -0.000808576 5 6 0.000189599 -0.001975876 0.001282796 6 6 -0.000834831 -0.004190286 0.001433701 7 1 -0.000082018 0.000598853 -0.000139511 8 1 -0.000225444 0.000300747 0.000092628 9 1 0.000107828 0.000211304 -0.000442841 10 6 0.006425901 -0.004933865 -0.003246334 11 6 0.007630553 0.009599988 -0.003702258 12 1 -0.000311173 -0.000547291 -0.000098396 13 1 -0.000254530 -0.000260026 0.000311250 14 1 -0.001487692 0.001366718 -0.001428855 15 16 -0.002849064 -0.017390788 0.006909606 16 8 -0.012255544 0.013890465 -0.000953619 17 8 -0.000713970 0.003109687 -0.000166955 18 1 0.001386981 0.001215486 -0.000930165 19 1 0.001889509 -0.001094957 -0.000215653 ------------------------------------------------------------------- Cartesian Forces: Max 0.017390788 RMS 0.004556909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013892332 RMS 0.002949604 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.15D-03 DEPred=-8.08D-03 R=-3.90D-01 Trust test=-3.90D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51890. Iteration 1 RMS(Cart)= 0.09267293 RMS(Int)= 0.06877740 Iteration 2 RMS(Cart)= 0.06286781 RMS(Int)= 0.01313333 Iteration 3 RMS(Cart)= 0.01292436 RMS(Int)= 0.00613823 Iteration 4 RMS(Cart)= 0.00021683 RMS(Int)= 0.00613548 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00613548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00265 -0.00023 0.00000 -0.00169 2.63466 R2 2.65718 -0.00500 -0.00649 0.00000 -0.00874 2.64843 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00230 -0.00399 0.00000 -0.00322 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64867 0.00672 0.00567 0.00000 0.00731 2.65598 R7 2.84488 -0.00604 -0.01928 0.00000 -0.02441 2.82047 R8 2.66018 -0.00147 -0.00355 0.00000 -0.00211 2.65807 R9 2.82824 0.00988 0.00481 0.00000 0.00918 2.83742 R10 2.63273 -0.00041 0.00189 0.00000 0.00111 2.63385 R11 2.05953 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R13 2.09461 -0.00003 -0.00130 0.00000 -0.00130 2.09331 R14 3.45924 0.00129 0.00172 0.00000 -0.00210 3.45714 R15 2.09201 -0.00130 -0.00228 0.00000 -0.00228 2.08973 R16 2.10027 0.00185 -0.00130 0.00000 -0.00130 2.09897 R17 2.66990 0.01389 0.01799 0.00000 0.02316 2.69307 R18 2.10213 -0.00062 -0.00125 0.00000 -0.00125 2.10087 R19 3.16367 0.01389 -0.00335 0.00000 -0.00241 3.16126 R20 2.76921 -0.00047 -0.00672 0.00000 -0.00672 2.76249 A1 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A2 2.09633 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10538 0.00061 -0.00180 0.00000 0.00026 2.10564 A5 2.09048 -0.00043 -0.00011 0.00000 -0.00113 2.08935 A6 2.08732 -0.00017 0.00190 0.00000 0.00088 2.08820 A7 2.07922 -0.00059 0.00414 0.00000 0.00426 2.08348 A8 2.07705 -0.00435 0.00959 0.00000 0.00094 2.07799 A9 2.12665 0.00493 -0.01361 0.00000 -0.00496 2.12169 A10 2.09677 -0.00251 -0.00595 0.00000 -0.01009 2.08668 A11 2.13755 0.00020 0.00028 0.00000 0.01860 2.15615 A12 2.04875 0.00230 0.00556 0.00000 -0.00843 2.04032 A13 2.10094 0.00063 0.00196 0.00000 0.00537 2.10631 A14 2.09231 -0.00049 -0.00024 0.00000 -0.00193 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00083 0.00120 0.00000 0.00084 2.09081 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00142 2.09677 A19 1.90781 -0.00092 0.01480 0.00000 0.01533 1.92314 A20 1.95845 0.00144 -0.02255 0.00000 -0.01899 1.93946 A21 1.95238 -0.00092 0.00387 0.00000 0.00159 1.95397 A22 1.87913 -0.00092 0.00336 0.00000 0.00374 1.88287 A23 1.84742 0.00077 0.00400 0.00000 0.00443 1.85185 A24 1.91388 0.00048 -0.00216 0.00000 -0.00463 1.90925 A25 1.91739 0.00013 0.01804 0.00000 0.01167 1.92906 A26 1.94349 -0.00356 0.04822 0.00000 0.07938 2.02286 A27 1.98635 0.00105 -0.03001 0.00000 -0.03821 1.94814 A28 1.92413 0.00070 -0.05316 0.00000 -0.06265 1.86148 A29 1.89971 -0.00030 0.00408 0.00000 0.00610 1.90581 A30 1.78895 0.00214 0.00988 0.00000 -0.00042 1.78853 A31 1.59037 0.00321 0.05742 0.00000 0.07414 1.66451 A32 1.87643 0.00012 0.00093 0.00000 0.00201 1.87844 A33 1.95750 -0.00410 0.00051 0.00000 -0.00129 1.95621 A34 1.97604 0.00050 0.09314 0.00000 0.12657 2.10261 D1 0.00271 -0.00007 -0.00890 0.00000 -0.00883 -0.00612 D2 -3.13536 -0.00022 -0.01216 0.00000 -0.01253 3.13530 D3 -3.13539 -0.00003 -0.00758 0.00000 -0.00737 3.14042 D4 0.00972 -0.00018 -0.01084 0.00000 -0.01106 -0.00134 D5 -0.00188 0.00004 0.00330 0.00000 0.00357 0.00169 D6 -3.13949 0.00008 0.00412 0.00000 0.00411 -3.13539 D7 3.13623 0.00000 0.00197 0.00000 0.00211 3.13834 D8 -0.00138 0.00004 0.00280 0.00000 0.00264 0.00126 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12020 -0.00016 -0.01256 0.00000 -0.01343 -3.13363 D11 3.13515 0.00014 0.00791 0.00000 0.00778 -3.14025 D12 0.01788 -0.00001 -0.00930 0.00000 -0.00975 0.00813 D13 0.00232 0.00012 0.00511 0.00000 0.00578 0.00810 D14 3.12754 -0.00081 0.02845 0.00000 0.03049 -3.12516 D15 3.11887 0.00014 0.02270 0.00000 0.02385 -3.14046 D16 -0.03910 -0.00079 0.04604 0.00000 0.04856 0.00946 D17 1.46159 0.00010 0.16309 0.00000 0.16327 1.62487 D18 -2.73825 -0.00076 0.16249 0.00000 0.16596 -2.57229 D19 -0.57867 0.00027 0.14601 0.00000 0.14702 -0.43165 D20 -1.65499 0.00003 0.14549 0.00000 0.14521 -1.50978 D21 0.42835 -0.00083 0.14489 0.00000 0.14790 0.57625 D22 2.58793 0.00019 0.12841 0.00000 0.12896 2.71689 D23 -0.00154 -0.00016 -0.01073 0.00000 -0.01107 -0.01261 D24 -3.13594 -0.00044 -0.01436 0.00000 -0.01426 3.13298 D25 -3.12757 0.00074 -0.03298 0.00000 -0.03441 3.12120 D26 0.02121 0.00047 -0.03661 0.00000 -0.03761 -0.01640 D27 -1.80819 0.00168 -0.36537 0.00000 -0.36968 -2.17787 D28 0.32857 0.00024 -0.38686 0.00000 -0.38642 -0.05785 D29 2.33999 0.00124 -0.36245 0.00000 -0.35940 1.98059 D30 1.31746 0.00073 -0.34247 0.00000 -0.34561 0.97185 D31 -2.82897 -0.00071 -0.36395 0.00000 -0.36234 3.09187 D32 -0.81755 0.00029 -0.33954 0.00000 -0.33533 -1.15288 D33 0.00130 0.00008 0.00656 0.00000 0.00640 0.00770 D34 3.13890 0.00004 0.00574 0.00000 0.00587 -3.13841 D35 3.13571 0.00036 0.01019 0.00000 0.00960 -3.13788 D36 -0.00987 0.00031 0.00937 0.00000 0.00907 -0.00081 D37 -0.91667 0.00276 -0.04034 0.00000 -0.04546 -0.96212 D38 1.06752 -0.00044 -0.01751 0.00000 -0.01871 1.04881 D39 1.18339 0.00188 -0.03360 0.00000 -0.03561 1.14778 D40 -3.11561 -0.00131 -0.01076 0.00000 -0.00887 -3.12448 D41 -3.09761 0.00255 -0.02817 0.00000 -0.03077 -3.12837 D42 -1.11342 -0.00065 -0.00534 0.00000 -0.00402 -1.11744 D43 -1.10711 0.00570 0.51764 0.00000 0.51291 -0.59420 D44 1.02576 0.00392 0.53363 0.00000 0.53577 1.56153 D45 3.04593 0.00497 0.52132 0.00000 0.51726 -2.72000 D46 1.32102 -0.00470 -0.30338 0.00000 -0.29417 1.02685 D47 -0.58917 -0.00556 -0.33130 0.00000 -0.32987 -0.91904 Item Value Threshold Converged? Maximum Force 0.013892 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.711105 0.001800 NO RMS Displacement 0.158481 0.001200 NO Predicted change in Energy=-3.788886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093998 1.253353 0.074654 2 6 0 -3.344842 0.899644 0.578719 3 6 0 -4.425744 1.799124 0.512307 4 6 0 -4.235378 3.063871 -0.070414 5 6 0 -2.972638 3.407235 -0.586243 6 6 0 -1.906607 2.512470 -0.511593 7 1 0 -5.837640 1.723552 2.123726 8 1 0 -1.264153 0.550787 0.131878 9 1 0 -3.487712 -0.081697 1.028058 10 6 0 -5.746733 1.387667 1.072069 11 6 0 -5.315729 4.101692 -0.171715 12 1 0 -2.823319 4.383913 -1.046068 13 1 0 -0.932513 2.788528 -0.910951 14 1 0 -5.448025 4.424525 -1.226225 15 16 0 -7.124374 2.129778 0.124318 16 8 0 -6.602074 3.709305 0.299754 17 8 0 -7.012761 1.664239 -1.256921 18 1 0 -5.863782 0.288190 1.090032 19 1 0 -5.090290 4.990377 0.457070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394204 0.000000 3 C 2.434430 1.407772 0.000000 4 C 2.807941 2.428642 1.405485 0.000000 5 C 2.418264 2.789925 2.429887 1.406589 0.000000 6 C 1.401491 2.420435 2.811278 2.433486 1.393771 7 H 4.293558 3.046295 2.143789 3.029512 4.288001 8 H 1.088814 2.156534 3.420341 3.896754 3.404984 9 H 2.152621 1.088737 2.164114 3.414710 3.878649 10 C 3.788846 2.500128 1.492529 2.529648 3.811071 11 C 4.307352 3.834143 2.561597 1.501496 2.478745 12 H 3.404164 3.879696 3.417226 2.165253 1.089786 13 H 2.162690 3.406807 3.899648 3.419245 2.156466 14 H 4.795635 4.483969 3.310632 2.158192 2.751726 15 S 5.106395 4.000571 2.746355 3.042490 4.401557 16 O 5.138592 4.310635 2.903512 2.480899 3.748205 17 O 5.112353 4.172266 3.137040 3.328757 4.450892 18 H 4.021667 2.642040 2.164403 3.420927 4.571330 19 H 4.805139 4.449211 3.260179 2.172680 2.842409 6 7 8 9 10 6 C 0.000000 7 H 4.797949 0.000000 8 H 2.162175 5.124415 0.000000 9 H 3.405895 3.159363 2.479393 0.000000 10 C 4.303456 1.107730 4.655949 2.695208 0.000000 11 C 3.776672 3.346190 5.395958 4.720365 3.016405 12 H 2.151354 5.119691 4.302489 4.968409 4.691518 13 H 1.088373 5.865468 2.490976 4.304299 5.391800 14 H 4.087577 4.320790 5.861320 5.406538 3.820195 15 S 5.270287 2.412123 6.069222 4.351170 1.829441 16 O 4.913055 2.802579 6.204662 4.959977 2.591926 17 O 5.229514 3.579553 6.017893 4.549219 2.665242 18 H 4.813715 1.769031 4.705699 2.405487 1.105836 19 H 4.148996 3.742782 5.869841 5.349787 3.713309 11 12 13 14 15 11 C 0.000000 12 H 2.656359 0.000000 13 H 4.635024 2.477632 0.000000 14 H 1.110727 2.631194 4.813079 0.000000 15 S 2.692077 4.994997 6.312280 3.146423 0.000000 16 O 1.425109 4.067594 5.870057 2.042543 1.672866 17 O 3.162083 4.999251 6.192992 3.173093 1.461849 18 H 4.054031 5.530125 5.879885 4.758904 2.431695 19 H 1.111735 2.786822 4.899667 1.811531 3.525797 16 17 18 19 16 O 0.000000 17 O 2.602729 0.000000 18 H 3.587986 2.953278 0.000000 19 H 1.987809 4.206763 4.807234 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 -2.910687 -0.871267 0.138534 2 6 0 -1.681719 -1.436798 -0.198536 3 6 0 -0.536566 -0.630899 -0.343360 4 6 0 -0.640077 0.756428 -0.143366 5 6 0 -1.881905 1.316167 0.207415 6 6 0 -3.011724 0.511454 0.343594 7 1 0 0.894069 -1.251577 -1.814371 8 1 0 -3.790666 -1.503226 0.247075 9 1 0 -1.606278 -2.512134 -0.351211 10 6 0 0.758912 -1.272134 -0.715110 11 6 0 0.514480 1.704603 -0.293219 12 1 0 -1.964320 2.390418 0.371201 13 1 0 -3.968858 0.954355 0.612462 14 1 0 0.652155 2.300276 0.634107 15 16 0 2.172058 -0.390130 0.041158 16 8 0 1.775297 1.108749 -0.586875 17 8 0 2.000438 -0.441013 1.492007 18 1 0 0.791847 -2.337881 -0.421903 19 1 0 0.368962 2.394629 -1.152662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0763572 0.7570925 0.6363783 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 343.8951278680 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027593 -0.004464 0.000669 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.034056 0.005764 -0.000988 Ang= -3.96 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) = -0.776534889168E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000527879 0.000881515 -0.000443006 2 6 -0.000024756 0.000317886 -0.000125439 3 6 -0.001823873 -0.001030836 0.000605322 4 6 0.001911563 -0.000583644 0.002065904 5 6 -0.000026559 -0.000353178 0.000572027 6 6 -0.000332136 -0.001152489 0.000251536 7 1 -0.000068811 0.000290986 0.000069590 8 1 -0.000068016 0.000079558 0.000028038 9 1 0.000031689 0.000015123 -0.000134305 10 6 0.002001753 -0.000647151 -0.001297639 11 6 0.000710232 0.001531244 -0.002167156 12 1 -0.000104634 -0.000119246 -0.000073464 13 1 -0.000077047 -0.000059342 0.000080504 14 1 -0.000353011 0.000421473 -0.000738424 15 16 0.000533447 -0.004141715 0.001277388 16 8 -0.002230759 0.003874327 0.000242429 17 8 -0.000206154 0.000605618 -0.000111040 18 1 0.000368468 0.000263116 -0.000349671 19 1 0.000286482 -0.000193245 0.000247406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141715 RMS 0.001116556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003586716 RMS 0.000721609 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00866 0.01597 0.01620 0.01724 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02519 0.04399 0.05873 0.06565 0.07098 Eigenvalues --- 0.07570 0.09839 0.10704 0.12175 0.12358 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21735 0.22001 0.22686 0.23081 Eigenvalues --- 0.24281 0.24714 0.32494 0.32556 0.32893 Eigenvalues --- 0.33161 0.33229 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38370 0.39562 0.41447 Eigenvalues --- 0.43925 0.45745 0.46105 0.46436 0.50204 Eigenvalues --- 0.91972 RFO step: Lambda=-1.85191042D-04 EMin= 2.75569174D-04 Quartic linear search produced a step of -0.10192. Iteration 1 RMS(Cart)= 0.01837228 RMS(Int)= 0.00052771 Iteration 2 RMS(Cart)= 0.00028778 RMS(Int)= 0.00047946 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00047946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00087 0.00013 -0.00157 -0.00156 2.63310 R2 2.64843 -0.00140 -0.00038 -0.00146 -0.00203 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65951 R5 2.05741 -0.00007 -0.00003 -0.00004 -0.00007 2.05734 R6 2.65598 0.00040 0.00037 -0.00257 -0.00210 2.65388 R7 2.82047 -0.00284 -0.00130 -0.00425 -0.00598 2.81449 R8 2.65807 -0.00048 -0.00048 -0.00050 -0.00086 2.65721 R9 2.83742 0.00247 0.00001 0.00321 0.00355 2.84096 R10 2.63385 -0.00018 0.00026 -0.00083 -0.00063 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.09331 0.00016 -0.00012 0.00079 0.00067 2.09397 R14 3.45714 -0.00033 0.00055 -0.00264 -0.00240 3.45474 R15 2.08973 -0.00031 -0.00022 -0.00041 -0.00062 2.08910 R16 2.09897 0.00087 -0.00012 0.00235 0.00222 2.10119 R17 2.69307 0.00235 0.00117 0.00111 0.00271 2.69577 R18 2.10087 0.00004 -0.00012 0.00026 0.00014 2.10102 R19 3.16126 0.00359 -0.00041 0.00730 0.00702 3.16828 R20 2.76249 -0.00010 -0.00063 0.00107 0.00043 2.76293 A1 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00046 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10564 0.00008 -0.00038 0.00077 0.00054 2.10618 A5 2.08935 -0.00009 0.00009 -0.00042 -0.00040 2.08894 A6 2.08820 0.00001 0.00028 -0.00034 -0.00013 2.08807 A7 2.08348 0.00015 0.00038 0.00001 0.00042 2.08391 A8 2.07799 -0.00100 0.00179 -0.00551 -0.00437 2.07363 A9 2.12169 0.00084 -0.00217 0.00547 0.00392 2.12560 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00118 2.08550 A11 2.15615 0.00081 -0.00184 0.00427 0.00377 2.15992 A12 2.04032 -0.00012 0.00195 -0.00344 -0.00260 2.03772 A13 2.10631 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09081 0.00014 0.00015 -0.00034 -0.00021 2.09060 A17 2.09559 -0.00012 0.00002 -0.00019 -0.00015 2.09544 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.92314 0.00011 0.00134 -0.00281 -0.00140 1.92174 A20 1.93946 0.00005 -0.00249 0.00629 0.00406 1.94352 A21 1.95397 -0.00040 0.00060 -0.00325 -0.00284 1.95113 A22 1.88287 -0.00024 0.00028 -0.00242 -0.00215 1.88072 A23 1.85185 0.00023 0.00033 0.00163 0.00200 1.85385 A24 1.90925 0.00027 0.00005 0.00032 0.00022 1.90947 A25 1.92906 0.00049 0.00235 -0.00053 0.00137 1.93043 A26 2.02286 -0.00096 0.00138 -0.00825 -0.00444 2.01842 A27 1.94814 -0.00011 -0.00200 0.00199 -0.00069 1.94746 A28 1.86148 0.00054 -0.00406 0.00966 0.00484 1.86631 A29 1.90581 0.00003 0.00018 0.00152 0.00184 1.90765 A30 1.78853 0.00003 0.00198 -0.00391 -0.00272 1.78581 A31 1.66451 0.00128 0.00372 -0.00109 0.00397 1.66848 A32 1.87844 0.00016 -0.00002 0.00119 0.00124 1.87968 A33 1.95621 -0.00078 0.00023 -0.00447 -0.00440 1.95181 A34 2.10261 -0.00162 0.00539 -0.01728 -0.00922 2.09339 D1 -0.00612 -0.00001 -0.00085 0.00341 0.00257 -0.00355 D2 3.13530 -0.00014 -0.00111 0.00277 0.00164 3.13695 D3 3.14042 0.00003 -0.00074 0.00206 0.00133 -3.14143 D4 -0.00134 -0.00010 -0.00100 0.00142 0.00040 -0.00094 D5 0.00169 0.00003 0.00028 -0.00156 -0.00127 0.00042 D6 -3.13539 0.00005 0.00039 -0.00132 -0.00094 -3.13632 D7 3.13834 -0.00001 0.00017 -0.00021 -0.00003 3.13831 D8 0.00126 0.00001 0.00028 0.00003 0.00030 0.00156 D9 0.00117 -0.00003 0.00049 -0.00109 -0.00062 0.00055 D10 -3.13363 -0.00030 -0.00110 0.00410 0.00295 -3.13068 D11 -3.14025 0.00010 0.00076 -0.00044 0.00031 -3.13994 D12 0.00813 -0.00016 -0.00083 0.00474 0.00388 0.01201 D13 0.00810 0.00005 0.00041 -0.00305 -0.00261 0.00549 D14 -3.12516 -0.00048 0.00248 -0.02370 -0.02111 3.13692 D15 -3.14046 0.00032 0.00203 -0.00841 -0.00632 3.13640 D16 0.00946 -0.00021 0.00409 -0.02906 -0.02482 -0.01536 D17 1.62487 0.00013 0.01539 -0.02739 -0.01201 1.61286 D18 -2.57229 -0.00007 0.01500 -0.02822 -0.01301 -2.58529 D19 -0.43165 0.00003 0.01369 -0.02556 -0.01182 -0.44347 D20 -1.50978 -0.00013 0.01378 -0.02207 -0.00833 -1.51811 D21 0.57625 -0.00034 0.01338 -0.02289 -0.00933 0.56692 D22 2.71689 -0.00024 0.01208 -0.02024 -0.00814 2.70875 D23 -0.01261 -0.00003 -0.00098 0.00492 0.00393 -0.00868 D24 3.13298 -0.00021 -0.00137 -0.00110 -0.00245 3.13053 D25 3.12120 0.00047 -0.00297 0.02425 0.02118 -3.14080 D26 -0.01640 0.00029 -0.00336 0.01823 0.01480 -0.00160 D27 -2.17787 0.00066 -0.03409 0.08426 0.04983 -2.12804 D28 -0.05785 0.00106 -0.03660 0.09065 0.05409 -0.00376 D29 1.98059 0.00035 -0.03456 0.08132 0.04699 2.02758 D30 0.97185 0.00014 -0.03204 0.06411 0.03179 1.00364 D31 3.09187 0.00054 -0.03456 0.07050 0.03605 3.12792 D32 -1.15288 -0.00016 -0.03251 0.06118 0.02896 -1.12392 D33 0.00770 0.00000 0.00064 -0.00261 -0.00199 0.00571 D34 -3.13841 -0.00003 0.00053 -0.00285 -0.00232 -3.14073 D35 -3.13788 0.00018 0.00102 0.00340 0.00438 -3.13350 D36 -0.00081 0.00015 0.00092 0.00315 0.00405 0.00325 D37 -0.96212 0.00001 -0.00329 0.01753 0.01382 -0.94831 D38 1.04881 -0.00028 -0.00153 0.01257 0.01096 1.05976 D39 1.14778 0.00002 -0.00297 0.01633 0.01317 1.16094 D40 -3.12448 -0.00027 -0.00121 0.01137 0.01031 -3.11417 D41 -3.12837 0.00030 -0.00240 0.01712 0.01448 -3.11389 D42 -1.11744 0.00001 -0.00064 0.01216 0.01163 -1.10582 D43 -0.59420 0.00019 0.04939 -0.09254 -0.04353 -0.63773 D44 1.56153 0.00059 0.05021 -0.09130 -0.04101 1.52052 D45 -2.72000 0.00084 0.04967 -0.08761 -0.03830 -2.75829 D46 1.02685 -0.00044 -0.02961 0.04112 0.01223 1.03908 D47 -0.91904 -0.00103 -0.03145 0.04148 0.01014 -0.90890 Item Value Threshold Converged? Maximum Force 0.003587 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.086875 0.001800 NO RMS Displacement 0.018355 0.001200 NO Predicted change in Energy=-9.174795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094328 1.253066 0.075278 2 6 0 -3.346039 0.898580 0.574334 3 6 0 -4.425706 1.799080 0.510631 4 6 0 -4.233581 3.066231 -0.063544 5 6 0 -2.968500 3.411684 -0.570931 6 6 0 -1.903921 2.515372 -0.500483 7 1 0 -5.825800 1.703279 2.126596 8 1 0 -1.265735 0.548932 0.129342 9 1 0 -3.491034 -0.085329 1.017236 10 6 0 -5.741882 1.382279 1.069352 11 6 0 -5.317773 4.100322 -0.187295 12 1 0 -2.817950 4.390030 -1.026596 13 1 0 -0.928554 2.792860 -0.895433 14 1 0 -5.464004 4.388579 -1.251181 15 16 0 -7.126684 2.138045 0.145586 16 8 0 -6.595637 3.718799 0.319184 17 8 0 -7.036561 1.683401 -1.241082 18 1 0 -5.857697 0.282857 1.070364 19 1 0 -5.086927 5.008486 0.411097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393377 0.000000 3 C 2.433719 1.407351 0.000000 4 C 2.807712 2.427618 1.404372 0.000000 5 C 2.416898 2.787446 2.427698 1.406133 0.000000 6 C 1.400419 2.418461 2.809773 2.433450 1.393436 7 H 4.281879 3.034184 2.140277 3.031421 4.284795 8 H 1.088712 2.155908 3.419601 3.896423 3.403695 9 H 2.151598 1.088698 2.163622 3.413472 3.876134 10 C 3.782794 2.493806 1.489366 2.528660 3.807974 11 C 4.308876 3.836530 2.564877 1.503373 2.478000 12 H 3.402690 3.877122 3.414816 2.164237 1.089705 13 H 2.161544 3.404812 3.898036 3.419060 2.156298 14 H 4.790163 4.471954 3.299629 2.161719 2.764888 15 S 5.110063 4.001671 2.746531 3.045539 4.407499 16 O 5.138202 4.310292 2.903545 2.480249 3.747366 17 O 5.132608 4.187079 3.146179 3.339987 4.470480 18 H 4.011789 2.633170 2.159359 3.416236 4.564084 19 H 4.813689 4.466392 3.278323 2.173899 2.828761 6 7 8 9 10 6 C 0.000000 7 H 4.789800 0.000000 8 H 2.161215 5.110356 0.000000 9 H 3.403828 3.143395 2.478427 0.000000 10 C 4.298631 1.108083 4.649084 2.687546 0.000000 11 C 3.776842 3.370163 5.397374 4.723086 3.024366 12 H 2.150950 5.119415 4.301117 4.965796 4.689237 13 H 1.088267 5.856865 2.489793 4.302160 5.386859 14 H 4.092266 4.330256 5.854417 5.390193 3.807878 15 S 5.276081 2.409506 6.072584 4.349841 1.828169 16 O 4.912463 2.814552 6.204189 4.959559 2.598264 17 O 5.252110 3.578770 6.038834 4.560611 2.665516 18 H 4.804584 1.770380 4.694937 2.395721 1.105505 19 H 4.144650 3.796480 5.879500 5.372264 3.743213 11 12 13 14 15 11 C 0.000000 12 H 2.652823 0.000000 13 H 4.634237 2.477494 0.000000 14 H 1.111904 2.655568 4.821118 0.000000 15 S 2.689517 5.001063 6.318965 3.127358 0.000000 16 O 1.426541 4.066029 5.869284 2.048230 1.676582 17 O 3.147413 5.016824 6.217566 3.129062 1.462078 18 H 4.055399 5.523239 5.870343 4.733024 2.430486 19 H 1.111811 2.756393 4.889589 1.813737 3.531364 16 17 18 19 16 O 0.000000 17 O 2.602247 0.000000 18 H 3.593678 2.948563 0.000000 19 H 1.986944 4.193681 4.833248 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 -2.912911 -0.870895 0.141753 2 6 0 -1.683161 -1.437031 -0.187952 3 6 0 -0.538239 -0.631843 -0.334459 4 6 0 -0.642356 0.755722 -0.144506 5 6 0 -1.886294 1.316478 0.195173 6 6 0 -3.015722 0.512361 0.334646 7 1 0 0.880955 -1.274485 -1.802003 8 1 0 -3.792498 -1.502777 0.252860 9 1 0 -1.606545 -2.513326 -0.332803 10 6 0 0.752074 -1.278854 -0.701449 11 6 0 0.516299 1.705346 -0.270457 12 1 0 -1.969124 2.391419 0.353596 13 1 0 -3.973994 0.956424 0.597036 14 1 0 0.664022 2.270112 0.675877 15 16 0 2.173398 -0.391630 0.029903 16 8 0 1.770160 1.109434 -0.598695 17 8 0 2.021628 -0.430925 1.483551 18 1 0 0.782148 -2.339526 -0.391270 19 1 0 0.368218 2.422465 -1.107078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0825827 0.7559847 0.6346082 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 343.8654283985 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001005 -0.000915 -0.000074 Ang= 0.16 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) = -0.777938354213E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000110237 0.000215584 -0.000174544 2 6 0.000185075 -0.000350259 0.000160011 3 6 -0.000731158 -0.000686421 0.000563930 4 6 0.000926442 0.000630746 0.000426573 5 6 0.000108122 0.000100937 -0.000058583 6 6 0.000170609 -0.000363122 -0.000013462 7 1 -0.000135851 0.000131386 0.000223311 8 1 0.000013438 -0.000035911 0.000005644 9 1 0.000023878 -0.000088763 -0.000086746 10 6 0.000163513 -0.000512493 -0.000620573 11 6 0.000384256 0.000759354 -0.001044869 12 1 0.000023901 0.000041439 0.000024108 13 1 0.000013121 0.000038598 0.000032035 14 1 -0.000221181 -0.000017331 0.000054900 15 16 -0.000029767 -0.003190869 0.001156749 16 8 -0.001153433 0.002959780 -0.000399814 17 8 -0.000063059 0.000625033 -0.000077285 18 1 -0.000032459 -0.000105946 -0.000173376 19 1 0.000244318 -0.000151742 0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190869 RMS 0.000702978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631238 RMS 0.000420055 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.40D-04 DEPred=-9.17D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.6110D-01 4.2379D-01 Trust test= 1.53D+00 RLast= 1.41D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00846 0.01151 0.01615 0.01730 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02131 Eigenvalues --- 0.02519 0.04465 0.05923 0.06303 0.06740 Eigenvalues --- 0.07102 0.09931 0.10727 0.12133 0.12337 Eigenvalues --- 0.14930 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19906 0.21146 0.22000 0.22704 0.22975 Eigenvalues --- 0.24435 0.24700 0.31903 0.32504 0.32657 Eigenvalues --- 0.33169 0.33297 0.33790 0.34867 0.34936 Eigenvalues --- 0.34998 0.35037 0.37186 0.39717 0.41570 Eigenvalues --- 0.42615 0.44735 0.45814 0.46180 0.54919 Eigenvalues --- 0.91971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.59615347D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98344 -0.98344 Iteration 1 RMS(Cart)= 0.03663217 RMS(Int)= 0.00086249 Iteration 2 RMS(Cart)= 0.00103625 RMS(Int)= 0.00028245 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00028245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64641 -0.00011 -0.00199 0.00138 -0.00050 2.64591 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05756 R4 2.65951 0.00048 -0.00078 0.00316 0.00233 2.66183 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65388 0.00133 -0.00207 0.00252 0.00020 2.65408 R7 2.81449 -0.00014 -0.00588 0.00381 -0.00193 2.81257 R8 2.65721 0.00029 -0.00085 0.00159 0.00067 2.65788 R9 2.84096 0.00128 0.00349 0.00081 0.00401 2.84498 R10 2.63321 0.00029 -0.00062 0.00109 0.00052 2.63373 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.09397 0.00026 0.00066 0.00193 0.00259 2.09656 R14 3.45474 -0.00019 -0.00236 -0.00295 -0.00506 3.44968 R15 2.08910 0.00011 -0.00061 0.00145 0.00083 2.08993 R16 2.10119 -0.00003 0.00219 -0.00121 0.00098 2.10217 R17 2.69577 0.00132 0.00266 0.00124 0.00375 2.69952 R18 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10126 R19 3.16828 0.00263 0.00691 0.00756 0.01456 3.18284 R20 2.76293 -0.00012 0.00042 -0.00003 0.00040 2.76332 A1 2.09291 0.00015 -0.00046 0.00015 -0.00028 2.09262 A2 2.09598 -0.00009 0.00033 -0.00032 -0.00001 2.09597 A3 2.09429 -0.00006 0.00014 0.00018 0.00030 2.09460 A4 2.10618 0.00002 0.00053 0.00055 0.00094 2.10711 A5 2.08894 -0.00007 -0.00040 -0.00079 -0.00112 2.08782 A6 2.08807 0.00005 -0.00013 0.00024 0.00018 2.08825 A7 2.08391 -0.00015 0.00042 -0.00148 -0.00099 2.08291 A8 2.07363 -0.00019 -0.00429 -0.00129 -0.00503 2.06860 A9 2.12560 0.00034 0.00385 0.00276 0.00597 2.13157 A10 2.08550 -0.00026 -0.00116 0.00056 -0.00042 2.08508 A11 2.15992 0.00020 0.00370 0.00137 0.00386 2.16378 A12 2.03772 0.00005 -0.00256 -0.00197 -0.00383 2.03389 A13 2.10724 0.00010 0.00092 0.00042 0.00116 2.10841 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00048 -0.00046 2.08598 A16 2.09060 0.00014 -0.00021 -0.00018 -0.00038 2.09022 A17 2.09544 -0.00005 -0.00015 0.00062 0.00046 2.09590 A18 2.09714 -0.00009 0.00036 -0.00044 -0.00009 2.09705 A19 1.92174 0.00011 -0.00138 -0.00032 -0.00157 1.92017 A20 1.94352 0.00000 0.00399 0.00662 0.01024 1.95376 A21 1.95113 -0.00003 -0.00279 0.00031 -0.00239 1.94874 A22 1.88072 -0.00022 -0.00211 -0.00336 -0.00550 1.87522 A23 1.85385 0.00007 0.00197 -0.00006 0.00186 1.85571 A24 1.90947 0.00007 0.00022 -0.00369 -0.00323 1.90623 A25 1.93043 0.00011 0.00134 -0.00223 -0.00069 1.92974 A26 2.01842 -0.00016 -0.00437 0.00023 -0.00557 2.01285 A27 1.94746 -0.00012 -0.00067 -0.00050 -0.00074 1.94671 A28 1.86631 0.00013 0.00476 -0.00014 0.00513 1.87144 A29 1.90765 0.00006 0.00181 0.00154 0.00326 1.91091 A30 1.78581 -0.00002 -0.00267 0.00150 -0.00081 1.78500 A31 1.66848 0.00082 0.00390 0.00600 0.00927 1.67775 A32 1.87968 0.00018 0.00122 0.00093 0.00217 1.88185 A33 1.95181 -0.00078 -0.00432 -0.01026 -0.01441 1.93740 A34 2.09339 -0.00079 -0.00907 -0.00487 -0.01487 2.07852 D1 -0.00355 -0.00003 0.00253 0.00154 0.00405 0.00050 D2 3.13695 -0.00010 0.00162 -0.00098 0.00062 3.13756 D3 -3.14143 0.00001 0.00131 0.00032 0.00162 -3.13981 D4 -0.00094 -0.00007 0.00040 -0.00220 -0.00181 -0.00275 D5 0.00042 -0.00001 -0.00125 -0.00370 -0.00495 -0.00452 D6 -3.13632 0.00001 -0.00092 -0.00345 -0.00436 -3.14068 D7 3.13831 -0.00004 -0.00003 -0.00248 -0.00252 3.13579 D8 0.00156 -0.00003 0.00030 -0.00223 -0.00193 -0.00037 D9 0.00055 0.00003 -0.00061 0.00310 0.00252 0.00307 D10 -3.13068 -0.00016 0.00291 0.00424 0.00709 -3.12359 D11 -3.13994 0.00010 0.00031 0.00562 0.00595 -3.13399 D12 0.01201 -0.00009 0.00382 0.00676 0.01052 0.02254 D13 0.00549 0.00001 -0.00256 -0.00552 -0.00810 -0.00261 D14 3.13692 -0.00025 -0.02076 -0.00994 -0.03087 3.10605 D15 3.13640 0.00020 -0.00622 -0.00673 -0.01291 3.12349 D16 -0.01536 -0.00006 -0.02441 -0.01114 -0.03568 -0.05104 D17 1.61286 0.00008 -0.01181 -0.01933 -0.03115 1.58171 D18 -2.58529 -0.00012 -0.01279 -0.01950 -0.03249 -2.61778 D19 -0.44347 -0.00006 -0.01162 -0.01925 -0.03096 -0.47443 D20 -1.51811 -0.00012 -0.00819 -0.01813 -0.02640 -1.54451 D21 0.56692 -0.00032 -0.00918 -0.01830 -0.02774 0.53918 D22 2.70875 -0.00026 -0.00801 -0.01805 -0.02621 2.68254 D23 -0.00868 -0.00005 0.00386 0.00340 0.00727 -0.00141 D24 3.13053 -0.00004 -0.00241 0.00467 0.00226 3.13279 D25 -3.14080 0.00019 0.02083 0.00750 0.02833 -3.11247 D26 -0.00160 0.00020 0.01456 0.00876 0.02332 0.02172 D27 -2.12804 0.00043 0.04900 0.03966 0.08896 -2.03908 D28 -0.00376 0.00057 0.05319 0.03786 0.09114 0.08738 D29 2.02758 0.00035 0.04622 0.03960 0.08579 2.11337 D30 1.00364 0.00017 0.03126 0.03537 0.06682 1.07046 D31 3.12792 0.00032 0.03545 0.03357 0.06900 -3.08626 D32 -1.12392 0.00009 0.02848 0.03531 0.06365 -1.06028 D33 0.00571 0.00005 -0.00195 0.00123 -0.00072 0.00500 D34 -3.14073 0.00003 -0.00228 0.00097 -0.00130 3.14115 D35 -3.13350 0.00005 0.00431 -0.00003 0.00429 -3.12921 D36 0.00325 0.00003 0.00398 -0.00029 0.00370 0.00695 D37 -0.94831 0.00023 0.01359 0.02121 0.03484 -0.91347 D38 1.05976 -0.00023 0.01078 0.01276 0.02352 1.08329 D39 1.16094 0.00023 0.01295 0.02266 0.03554 1.19648 D40 -3.11417 -0.00024 0.01014 0.01420 0.02422 -3.08995 D41 -3.11389 0.00023 0.01424 0.01887 0.03313 -3.08076 D42 -1.10582 -0.00023 0.01143 0.01041 0.02181 -1.08401 D43 -0.63773 0.00027 -0.04281 -0.02836 -0.07076 -0.70849 D44 1.52052 0.00041 -0.04033 -0.03123 -0.07149 1.44903 D45 -2.75829 0.00052 -0.03766 -0.02891 -0.06625 -2.82454 D46 1.03908 -0.00033 0.01203 0.00132 0.01297 1.05205 D47 -0.90890 -0.00071 0.00997 0.00017 0.01012 -0.89878 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.170232 0.001800 NO RMS Displacement 0.036543 0.001200 NO Predicted change in Energy=-1.000348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089679 1.254537 0.078720 2 6 0 -3.344475 0.895671 0.567158 3 6 0 -4.425331 1.796844 0.505990 4 6 0 -4.230311 3.068193 -0.058103 5 6 0 -2.959933 3.420018 -0.548584 6 6 0 -1.894898 2.523708 -0.479584 7 1 0 -5.808121 1.658642 2.132442 8 1 0 -1.261839 0.549137 0.129751 9 1 0 -3.491885 -0.093884 0.996996 10 6 0 -5.738086 1.370994 1.063218 11 6 0 -5.320251 4.094600 -0.216344 12 1 0 -2.806790 4.402606 -0.994490 13 1 0 -0.916411 2.806869 -0.862737 14 1 0 -5.495350 4.315947 -1.292369 15 16 0 -7.136329 2.157592 0.192242 16 8 0 -6.581323 3.739642 0.353201 17 8 0 -7.093157 1.726518 -1.204395 18 1 0 -5.859166 0.272251 1.028329 19 1 0 -5.074977 5.036667 0.321014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393511 0.000000 3 C 2.435555 1.408582 0.000000 4 C 2.808981 2.428067 1.404479 0.000000 5 C 2.416642 2.786590 2.427799 1.406489 0.000000 6 C 1.400156 2.418150 2.811188 2.434803 1.393712 7 H 4.267070 3.016917 2.139289 3.045457 4.289816 8 H 1.088812 2.156104 3.421404 3.897789 3.403766 9 H 2.151198 1.088903 2.165009 3.414270 3.875474 10 C 3.780697 2.490257 1.488347 2.532040 3.809794 11 C 4.311568 3.840666 2.569500 1.505497 2.477205 12 H 3.402406 3.876396 3.414837 2.164230 1.089846 13 H 2.161627 3.404816 3.899497 3.420184 2.156531 14 H 4.780242 4.447740 3.274892 2.163476 2.790026 15 S 5.128067 4.013871 2.752832 3.055619 4.425474 16 O 5.140618 4.314062 2.906219 2.479369 3.745643 17 O 5.186902 4.228631 3.169804 3.363030 4.514596 18 H 4.009449 2.631540 2.157106 3.413327 4.560772 19 H 4.824439 4.494782 3.309487 2.175334 2.800564 6 7 8 9 10 6 C 0.000000 7 H 4.783757 0.000000 8 H 2.161246 5.090231 0.000000 9 H 3.403299 3.118579 2.477639 0.000000 10 C 4.298730 1.109454 4.645814 2.682475 0.000000 11 C 3.777571 3.418875 5.400074 4.728480 3.038074 12 H 2.151031 5.129818 4.301165 4.965259 4.692262 13 H 1.088312 5.849645 2.490323 4.301865 5.386982 14 H 4.103169 4.346082 5.842422 5.357395 3.778949 15 S 5.296979 2.403635 6.091031 4.358755 1.825491 16 O 4.912699 2.845013 6.206945 4.965383 2.612597 17 O 5.308744 3.576368 6.096756 4.596645 2.665461 18 H 4.801904 1.773063 4.692497 2.395633 1.105945 19 H 4.131443 3.902540 5.891903 5.411625 3.798386 11 12 13 14 15 11 C 0.000000 12 H 2.649125 0.000000 13 H 4.633560 2.477351 0.000000 14 H 1.112422 2.706399 4.840308 0.000000 15 S 2.686462 5.019295 6.342075 3.091177 0.000000 16 O 1.428524 4.062375 5.868543 2.054109 1.684287 17 O 3.118855 5.057515 6.279815 3.043990 1.462287 18 H 4.055859 5.519840 5.867814 4.676482 2.425839 19 H 1.111937 2.697639 4.864867 1.816358 3.543279 16 17 18 19 16 O 0.000000 17 O 2.596296 0.000000 18 H 3.605566 2.936440 0.000000 19 H 1.988061 4.166175 4.880052 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 -2.923059 -0.870405 0.146252 2 6 0 -1.690185 -1.440523 -0.164970 3 6 0 -0.542627 -0.637256 -0.313220 4 6 0 -0.648375 0.752545 -0.140494 5 6 0 -1.897383 1.317603 0.173986 6 6 0 -3.028612 0.515645 0.314057 7 1 0 0.860932 -1.329813 -1.771624 8 1 0 -3.803101 -1.501341 0.260081 9 1 0 -1.612452 -2.519338 -0.290766 10 6 0 0.744215 -1.295072 -0.668874 11 6 0 0.516032 1.702566 -0.230706 12 1 0 -1.981746 2.394741 0.316896 13 1 0 -3.989790 0.964041 0.557985 14 1 0 0.684000 2.208661 0.745581 15 16 0 2.180761 -0.392686 0.005257 16 8 0 1.757292 1.112623 -0.620476 17 8 0 2.072040 -0.403594 1.463455 18 1 0 0.776577 -2.343939 -0.319665 19 1 0 0.358705 2.467105 -1.022623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0966142 0.7513513 0.6292250 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 343.6142860111 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002988 -0.001999 -0.000572 Ang= 0.42 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) = -0.779171460474E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.000113676 0.000113350 0.000222013 2 6 -0.000064898 0.000126874 -0.000057033 3 6 0.000696987 -0.000506405 0.000369767 4 6 0.000287457 0.000707385 -0.000902788 5 6 0.000125095 -0.000183568 -0.000225129 6 6 -0.000088403 0.000085550 0.000037430 7 1 0.000162097 -0.000194846 -0.000038474 8 1 -0.000047038 -0.000016560 -0.000038457 9 1 -0.000006122 0.000102092 -0.000005995 10 6 -0.000679071 0.000063395 -0.000011548 11 6 -0.000295459 -0.000431205 0.000536652 12 1 0.000062725 0.000016488 0.000137592 13 1 -0.000018663 0.000023491 0.000034381 14 1 -0.000016566 -0.000137342 0.000500736 15 16 -0.000114097 -0.000635676 0.000718364 16 8 0.000268808 0.001010907 -0.000761001 17 8 0.000008793 0.000281837 -0.000262750 18 1 -0.000049615 -0.000167233 -0.000018885 19 1 -0.000118353 -0.000258535 -0.000234875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010907 RMS 0.000345797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616501 RMS 0.000181157 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.23D-04 DEPred=-1.00D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.3912D-01 7.7808D-01 Trust test= 1.23D+00 RLast= 2.59D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00706 0.01259 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04430 0.05754 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10782 0.12165 0.12317 Eigenvalues --- 0.14774 0.15992 0.16001 0.16003 0.16010 Eigenvalues --- 0.19687 0.21369 0.22000 0.22727 0.23102 Eigenvalues --- 0.24514 0.24669 0.31853 0.32508 0.32752 Eigenvalues --- 0.33173 0.33436 0.34856 0.34904 0.34953 Eigenvalues --- 0.35008 0.35064 0.38019 0.41525 0.41543 Eigenvalues --- 0.43039 0.44538 0.45835 0.46294 0.55685 Eigenvalues --- 0.92013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.45839833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22345 -0.08180 -0.14164 Iteration 1 RMS(Cart)= 0.04413530 RMS(Int)= 0.00146782 Iteration 2 RMS(Cart)= 0.00171330 RMS(Int)= 0.00044711 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00044711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00013 -0.00016 -0.00075 -0.00079 2.63256 R2 2.64591 0.00002 -0.00040 0.00035 0.00014 2.64605 R3 2.05756 -0.00003 0.00002 -0.00020 -0.00019 2.05737 R4 2.66183 -0.00035 0.00041 -0.00071 -0.00037 2.66146 R5 2.05773 -0.00009 0.00008 -0.00023 -0.00016 2.05757 R6 2.65408 0.00055 -0.00025 -0.00103 -0.00157 2.65251 R7 2.81257 0.00062 -0.00128 0.00264 0.00167 2.81424 R8 2.65788 0.00001 0.00003 -0.00001 -0.00010 2.65778 R9 2.84498 -0.00007 0.00140 -0.00075 0.00025 2.84522 R10 2.63373 -0.00018 0.00003 -0.00085 -0.00076 2.63298 R11 2.05951 -0.00003 0.00004 -0.00007 -0.00003 2.05948 R12 2.05661 -0.00002 -0.00001 -0.00014 -0.00015 2.05646 R13 2.09656 -0.00010 0.00067 0.00058 0.00125 2.09782 R14 3.44968 0.00003 -0.00147 -0.00159 -0.00270 3.44697 R15 2.08993 0.00017 0.00010 0.00103 0.00112 2.09106 R16 2.10217 -0.00051 0.00053 -0.00040 0.00013 2.10230 R17 2.69952 -0.00049 0.00122 -0.00369 -0.00279 2.69673 R18 2.10126 -0.00036 0.00007 -0.00038 -0.00031 2.10095 R19 3.18284 0.00042 0.00425 0.00375 0.00805 3.19089 R20 2.76332 0.00017 0.00015 0.00112 0.00127 2.76459 A1 2.09262 0.00012 -0.00013 0.00020 0.00014 2.09276 A2 2.09597 -0.00008 0.00004 -0.00018 -0.00017 2.09579 A3 2.09460 -0.00004 0.00009 -0.00002 0.00003 2.09463 A4 2.10711 0.00000 0.00029 0.00031 0.00040 2.10751 A5 2.08782 0.00003 -0.00031 0.00005 -0.00016 2.08766 A6 2.08825 -0.00003 0.00002 -0.00036 -0.00024 2.08801 A7 2.08291 -0.00005 -0.00016 -0.00076 -0.00088 2.08203 A8 2.06860 0.00011 -0.00174 -0.00243 -0.00336 2.06524 A9 2.13157 -0.00005 0.00189 0.00313 0.00415 2.13572 A10 2.08508 -0.00002 -0.00026 0.00109 0.00116 2.08624 A11 2.16378 -0.00032 0.00140 -0.00134 -0.00162 2.16216 A12 2.03389 0.00034 -0.00122 0.00017 0.00012 2.03401 A13 2.10841 -0.00008 0.00039 -0.00058 -0.00048 2.10792 A14 2.08878 0.00008 -0.00029 0.00033 0.00019 2.08897 A15 2.08598 0.00001 -0.00011 0.00026 0.00029 2.08627 A16 2.09022 0.00004 -0.00011 -0.00027 -0.00036 2.08986 A17 2.09590 0.00000 0.00008 0.00016 0.00023 2.09613 A18 2.09705 -0.00004 0.00003 0.00011 0.00013 2.09719 A19 1.92017 -0.00010 -0.00055 -0.00415 -0.00456 1.91561 A20 1.95376 0.00003 0.00286 0.00824 0.01055 1.96431 A21 1.94874 0.00001 -0.00094 -0.00236 -0.00315 1.94560 A22 1.87522 0.00005 -0.00153 -0.00004 -0.00154 1.87369 A23 1.85571 -0.00005 0.00070 -0.00079 -0.00016 1.85555 A24 1.90623 0.00006 -0.00069 -0.00129 -0.00168 1.90455 A25 1.92974 -0.00013 0.00004 -0.00352 -0.00309 1.92665 A26 2.01285 0.00057 -0.00187 -0.00759 -0.01178 2.00107 A27 1.94671 -0.00002 -0.00026 0.00509 0.00550 1.95221 A28 1.87144 -0.00020 0.00183 0.00813 0.01071 1.88216 A29 1.91091 0.00001 0.00099 -0.00015 0.00070 1.91160 A30 1.78500 -0.00025 -0.00057 -0.00144 -0.00131 1.78369 A31 1.67775 0.00013 0.00263 -0.00390 -0.00233 1.67542 A32 1.88185 0.00013 0.00066 0.00071 0.00122 1.88306 A33 1.93740 -0.00037 -0.00384 -0.00688 -0.01047 1.92693 A34 2.07852 -0.00014 -0.00463 -0.01775 -0.02416 2.05436 D1 0.00050 -0.00007 0.00127 0.00019 0.00144 0.00194 D2 3.13756 -0.00001 0.00037 0.00134 0.00171 3.13927 D3 -3.13981 -0.00003 0.00055 0.00055 0.00109 -3.13872 D4 -0.00275 0.00004 -0.00035 0.00171 0.00136 -0.00139 D5 -0.00452 0.00000 -0.00129 -0.00069 -0.00199 -0.00651 D6 -3.14068 -0.00001 -0.00111 -0.00184 -0.00293 3.13957 D7 3.13579 -0.00004 -0.00057 -0.00105 -0.00164 3.13415 D8 -0.00037 -0.00005 -0.00039 -0.00220 -0.00259 -0.00295 D9 0.00307 0.00007 0.00048 0.00137 0.00188 0.00495 D10 -3.12359 0.00003 0.00200 0.00510 0.00709 -3.11650 D11 -3.13399 0.00001 0.00137 0.00021 0.00161 -3.13238 D12 0.02254 -0.00003 0.00290 0.00394 0.00682 0.02935 D13 -0.00261 -0.00001 -0.00218 -0.00240 -0.00461 -0.00722 D14 3.10605 0.00006 -0.00989 -0.00540 -0.01540 3.09064 D15 3.12349 0.00003 -0.00378 -0.00633 -0.01011 3.11338 D16 -0.05104 0.00010 -0.01149 -0.00932 -0.02090 -0.07194 D17 1.58171 -0.00018 -0.00866 -0.04297 -0.05162 1.53009 D18 -2.61778 -0.00016 -0.00910 -0.04049 -0.04981 -2.66759 D19 -0.47443 -0.00006 -0.00859 -0.03787 -0.04658 -0.52101 D20 -1.54451 -0.00022 -0.00708 -0.03909 -0.04619 -1.59070 D21 0.53918 -0.00020 -0.00752 -0.03661 -0.04438 0.49480 D22 2.68254 -0.00010 -0.00701 -0.03399 -0.04116 2.64138 D23 -0.00141 -0.00006 0.00218 0.00193 0.00411 0.00271 D24 3.13279 0.00008 0.00016 0.00441 0.00455 3.13734 D25 -3.11247 -0.00011 0.00933 0.00474 0.01416 -3.09831 D26 0.02172 0.00003 0.00731 0.00722 0.01460 0.03633 D27 -2.03908 0.00002 0.02694 0.07279 0.10009 -1.93899 D28 0.08738 0.00007 0.02803 0.07523 0.10324 0.19063 D29 2.11337 0.00011 0.02583 0.07194 0.09758 2.21095 D30 1.07046 0.00008 0.01943 0.06989 0.08962 1.16007 D31 -3.08626 0.00013 0.02052 0.07233 0.09277 -2.99350 D32 -1.06028 0.00017 0.01832 0.06904 0.08711 -0.97317 D33 0.00500 0.00006 -0.00044 -0.00038 -0.00079 0.00420 D34 3.14115 0.00007 -0.00062 0.00077 0.00015 3.14131 D35 -3.12921 -0.00008 0.00158 -0.00285 -0.00123 -3.13044 D36 0.00695 -0.00007 0.00140 -0.00170 -0.00029 0.00666 D37 -0.91347 0.00020 0.00974 0.02208 0.03197 -0.88149 D38 1.08329 -0.00011 0.00681 0.01325 0.02003 1.10332 D39 1.19648 0.00013 0.00981 0.02192 0.03173 1.22821 D40 -3.08995 -0.00019 0.00687 0.01309 0.01978 -3.07017 D41 -3.08076 0.00013 0.00945 0.02032 0.02987 -3.05089 D42 -1.08401 -0.00018 0.00652 0.01149 0.01793 -1.06608 D43 -0.70849 0.00008 -0.02198 -0.08667 -0.10810 -0.81659 D44 1.44903 0.00014 -0.02178 -0.09017 -0.11199 1.33704 D45 -2.82454 -0.00004 -0.02023 -0.08784 -0.10763 -2.93217 D46 1.05205 -0.00021 0.00463 0.03900 0.04287 1.09492 D47 -0.89878 -0.00031 0.00370 0.04185 0.04535 -0.85343 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.200536 0.001800 NO RMS Displacement 0.044176 0.001200 NO Predicted change in Energy=-3.024117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083008 1.259825 0.089907 2 6 0 -3.341065 0.894941 0.564096 3 6 0 -4.424235 1.792578 0.496708 4 6 0 -4.227624 3.065431 -0.061346 5 6 0 -2.953157 3.425509 -0.534788 6 6 0 -1.886051 2.532838 -0.458990 7 1 0 -5.787507 1.599739 2.131373 8 1 0 -1.253962 0.556298 0.144966 9 1 0 -3.489402 -0.096941 0.987998 10 6 0 -5.737341 1.358344 1.048981 11 6 0 -5.324287 4.081012 -0.242547 12 1 0 -2.798586 4.411672 -0.972187 13 1 0 -0.904162 2.821832 -0.828621 14 1 0 -5.546055 4.223287 -1.323386 15 16 0 -7.145456 2.189338 0.240368 16 8 0 -6.548536 3.759031 0.416249 17 8 0 -7.147933 1.799588 -1.169717 18 1 0 -5.868240 0.262525 0.968495 19 1 0 -5.061706 5.059703 0.214895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393092 0.000000 3 C 2.435294 1.408385 0.000000 4 C 2.807573 2.426559 1.403650 0.000000 5 C 2.416111 2.785999 2.427862 1.406438 0.000000 6 C 1.400230 2.417949 2.811355 2.434078 1.393313 7 H 4.243400 2.989678 2.137248 3.064230 4.298301 8 H 1.088714 2.155540 3.420927 3.896277 3.403190 9 H 2.150657 1.088819 2.164616 3.412725 3.874802 10 C 3.779376 2.488372 1.489233 2.534999 3.812240 11 C 4.309933 3.838605 2.567786 1.505627 2.477367 12 H 3.402093 3.875803 3.414680 2.164289 1.089830 13 H 2.161767 3.404566 3.899586 3.419569 2.156188 14 H 4.772023 4.416158 3.237216 2.161397 2.825147 15 S 5.149274 4.031582 2.761916 3.061424 4.438959 16 O 5.127716 4.302643 2.895870 2.468970 3.733960 17 O 5.247043 4.279805 3.193048 3.370319 4.543445 18 H 4.011796 2.636304 2.156107 3.407121 4.556537 19 H 4.829839 4.519711 3.340643 2.179249 2.771028 6 7 8 9 10 6 C 0.000000 7 H 4.775145 0.000000 8 H 2.161252 5.058421 0.000000 9 H 3.402976 3.076902 2.476816 0.000000 10 C 4.299517 1.110118 4.643405 2.678583 0.000000 11 C 3.776924 3.465081 5.398271 4.726134 3.041641 12 H 2.150839 5.145163 4.300907 4.964589 4.695127 13 H 1.088233 5.839704 2.490556 4.301489 5.387654 14 H 4.123157 4.344728 5.833089 5.313821 3.724596 15 S 5.316807 2.401573 6.114379 4.376387 1.824060 16 O 4.899832 2.860656 6.193836 4.955171 2.611835 17 O 5.360054 3.576016 6.165473 4.651602 2.665912 18 H 4.801027 1.773963 4.696389 2.405923 1.106540 19 H 4.113873 4.021322 5.897836 5.446174 3.853861 11 12 13 14 15 11 C 0.000000 12 H 2.649694 0.000000 13 H 4.633199 2.477307 0.000000 14 H 1.112491 2.776223 4.874017 0.000000 15 S 2.669887 5.030342 6.363690 3.023303 0.000000 16 O 1.427049 4.051644 5.855511 2.060784 1.688545 17 O 3.064347 5.077285 6.336088 2.909286 1.462960 18 H 4.042691 5.514022 5.867005 4.587391 2.423646 19 H 1.111773 2.636441 4.835511 1.816726 3.547064 16 17 18 19 16 O 0.000000 17 O 2.591136 0.000000 18 H 3.604626 2.927819 0.000000 19 H 1.985688 4.110699 4.922533 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 -2.936036 -0.863133 0.144299 2 6 0 -1.701342 -1.442057 -0.140450 3 6 0 -0.548295 -0.645910 -0.282507 4 6 0 -0.651137 0.745431 -0.128146 5 6 0 -1.902561 1.320757 0.156467 6 6 0 -3.038968 0.525703 0.289845 7 1 0 0.836157 -1.408694 -1.721009 8 1 0 -3.819868 -1.489230 0.254484 9 1 0 -1.626344 -2.522702 -0.250498 10 6 0 0.737415 -1.317862 -0.619028 11 6 0 0.522342 1.686385 -0.194969 12 1 0 -1.984606 2.400362 0.280763 13 1 0 -4.002255 0.981418 0.510422 14 1 0 0.726947 2.122594 0.807774 15 16 0 2.189075 -0.391762 -0.017185 16 8 0 1.731824 1.096720 -0.670277 17 8 0 2.121638 -0.350152 1.443627 18 1 0 0.773038 -2.348461 -0.217746 19 1 0 0.355527 2.504475 -0.929094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1211811 0.7469688 0.6254644 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 343.6212503887 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006569 -0.002185 -0.000093 Ang= 0.79 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) = -0.779270917716E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.000216665 0.000131780 0.000075226 2 6 -0.000028924 -0.000232532 0.000165683 3 6 0.000124679 -0.000713380 0.000607887 4 6 0.000650449 0.001289751 -0.001496122 5 6 0.000074726 -0.000068096 -0.000239967 6 6 0.000195605 -0.000057217 0.000098917 7 1 0.000104845 -0.000242537 -0.000163825 8 1 0.000026244 -0.000030085 -0.000030464 9 1 0.000012885 0.000027031 0.000041605 10 6 -0.000588978 -0.000321810 0.000090909 11 6 0.000315941 0.000185577 0.000887973 12 1 0.000027653 0.000000109 0.000092280 13 1 0.000026974 -0.000005004 0.000002908 14 1 -0.000066688 0.000077140 0.000432930 15 16 -0.000229458 -0.000570523 0.001266781 16 8 -0.000807302 0.000655931 -0.001152346 17 8 -0.000027881 0.000266621 -0.000359388 18 1 -0.000030503 -0.000077881 -0.000033724 19 1 0.000003066 -0.000314877 -0.000287264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496122 RMS 0.000458164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416331 RMS 0.000257257 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -9.95D-06 DEPred=-3.02D-05 R= 3.29D-01 Trust test= 3.29D-01 RLast= 3.38D-01 DXMaxT set to 4.39D-01 ITU= 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00494 0.01209 0.01617 0.01762 Eigenvalues --- 0.02016 0.02095 0.02119 0.02121 0.02136 Eigenvalues --- 0.02612 0.04279 0.05134 0.05989 0.06783 Eigenvalues --- 0.07137 0.10147 0.10895 0.12072 0.12258 Eigenvalues --- 0.14545 0.15991 0.16001 0.16003 0.16011 Eigenvalues --- 0.19355 0.21329 0.22000 0.22747 0.23113 Eigenvalues --- 0.24513 0.24735 0.31210 0.32522 0.32767 Eigenvalues --- 0.33192 0.33598 0.34655 0.34883 0.34926 Eigenvalues --- 0.35001 0.35041 0.38063 0.41348 0.41588 Eigenvalues --- 0.42954 0.44552 0.45833 0.46316 0.56540 Eigenvalues --- 0.92072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.04903227D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35130 1.23066 -0.78070 0.19875 Iteration 1 RMS(Cart)= 0.00712804 RMS(Int)= 0.00012702 Iteration 2 RMS(Cart)= 0.00007585 RMS(Int)= 0.00010844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00029 0.00097 -0.00122 -0.00022 2.63234 R2 2.64605 0.00011 0.00002 -0.00093 -0.00086 2.64519 R3 2.05737 0.00004 0.00027 -0.00025 0.00002 2.05739 R4 2.66146 0.00021 0.00175 -0.00218 -0.00045 2.66101 R5 2.05757 -0.00001 0.00034 -0.00046 -0.00012 2.05745 R6 2.65251 0.00142 0.00155 -0.00027 0.00117 2.65368 R7 2.81424 0.00080 -0.00102 -0.00047 -0.00145 2.81279 R8 2.65778 0.00022 0.00063 -0.00076 -0.00016 2.65762 R9 2.84522 0.00038 0.00147 -0.00037 0.00101 2.84623 R10 2.63298 0.00026 0.00092 -0.00091 0.00004 2.63302 R11 2.05948 -0.00003 0.00021 -0.00020 0.00001 2.05949 R12 2.05646 0.00002 0.00018 -0.00022 -0.00003 2.05643 R13 2.09782 -0.00022 0.00056 -0.00013 0.00043 2.09825 R14 3.44697 0.00021 -0.00071 -0.00150 -0.00213 3.44484 R15 2.09106 0.00008 -0.00012 0.00076 0.00064 2.09169 R16 2.10230 -0.00040 0.00004 -0.00080 -0.00075 2.10155 R17 2.69673 0.00049 0.00345 -0.00175 0.00166 2.69840 R18 2.10095 -0.00039 0.00031 -0.00074 -0.00043 2.10052 R19 3.19089 0.00045 0.00186 0.00122 0.00312 3.19401 R20 2.76459 0.00028 -0.00068 0.00020 -0.00048 2.76411 A1 2.09276 0.00014 -0.00016 0.00024 0.00009 2.09285 A2 2.09579 -0.00006 0.00004 -0.00036 -0.00033 2.09546 A3 2.09463 -0.00008 0.00012 0.00012 0.00024 2.09487 A4 2.10751 0.00000 0.00018 0.00007 0.00019 2.10770 A5 2.08766 0.00000 -0.00047 0.00019 -0.00025 2.08741 A6 2.08801 0.00000 0.00029 -0.00026 0.00006 2.08807 A7 2.08203 -0.00014 -0.00009 0.00008 0.00002 2.08205 A8 2.06524 -0.00001 0.00012 -0.00133 -0.00097 2.06428 A9 2.13572 0.00014 0.00000 0.00123 0.00095 2.13668 A10 2.08624 -0.00014 -0.00077 -0.00004 -0.00074 2.08551 A11 2.16216 -0.00054 0.00255 -0.00076 0.00134 2.16350 A12 2.03401 0.00068 -0.00179 0.00101 -0.00049 2.03352 A13 2.10792 0.00002 0.00080 -0.00029 0.00044 2.10836 A14 2.08897 0.00000 -0.00037 0.00034 0.00001 2.08898 A15 2.08627 -0.00002 -0.00045 -0.00004 -0.00044 2.08583 A16 2.08986 0.00012 0.00005 -0.00007 -0.00001 2.08985 A17 2.09613 -0.00008 0.00015 0.00014 0.00030 2.09642 A18 2.09719 -0.00005 -0.00021 -0.00007 -0.00028 2.09691 A19 1.91561 -0.00013 0.00233 -0.00234 0.00006 1.91567 A20 1.96431 0.00011 -0.00169 0.00500 0.00311 1.96742 A21 1.94560 0.00003 0.00121 -0.00249 -0.00121 1.94439 A22 1.87369 -0.00002 -0.00178 0.00182 0.00005 1.87374 A23 1.85555 -0.00004 0.00079 -0.00068 0.00008 1.85563 A24 1.90455 0.00005 -0.00084 -0.00148 -0.00221 1.90234 A25 1.92665 -0.00006 0.00133 -0.00088 0.00052 1.92716 A26 2.00107 0.00043 0.00529 0.00232 0.00711 2.00817 A27 1.95221 -0.00002 -0.00386 0.00017 -0.00352 1.94869 A28 1.88216 -0.00028 -0.00493 -0.00082 -0.00558 1.87658 A29 1.91160 -0.00007 0.00108 -0.00034 0.00070 1.91231 A30 1.78369 -0.00002 0.00092 -0.00050 0.00055 1.78424 A31 1.67542 0.00022 0.00612 0.00434 0.01019 1.68561 A32 1.88306 0.00006 0.00023 0.00074 0.00102 1.88408 A33 1.92693 -0.00046 -0.00072 -0.00610 -0.00675 1.92018 A34 2.05436 0.00016 0.00885 -0.00124 0.00730 2.06166 D1 0.00194 -0.00006 0.00091 -0.00218 -0.00128 0.00066 D2 3.13927 0.00001 -0.00108 -0.00041 -0.00149 3.13778 D3 -3.13872 -0.00003 -0.00003 -0.00106 -0.00110 -3.13982 D4 -0.00139 0.00004 -0.00202 0.00071 -0.00131 -0.00270 D5 -0.00651 0.00000 -0.00134 0.00100 -0.00034 -0.00685 D6 3.13957 0.00001 -0.00045 -0.00053 -0.00097 3.13860 D7 3.13415 -0.00002 -0.00040 -0.00012 -0.00052 3.13363 D8 -0.00295 -0.00002 0.00049 -0.00165 -0.00115 -0.00411 D9 0.00495 0.00005 0.00037 0.00168 0.00207 0.00702 D10 -3.11650 0.00006 -0.00106 0.00293 0.00186 -3.11464 D11 -3.13238 -0.00002 0.00236 -0.00009 0.00228 -3.13010 D12 0.02935 -0.00002 0.00093 0.00115 0.00207 0.03142 D13 -0.00722 0.00001 -0.00121 -0.00002 -0.00123 -0.00845 D14 3.09064 0.00013 -0.00378 0.00610 0.00227 3.09291 D15 3.11338 0.00001 0.00030 -0.00135 -0.00104 3.11235 D16 -0.07194 0.00012 -0.00227 0.00477 0.00246 -0.06947 D17 1.53009 -0.00019 0.01774 -0.02179 -0.00405 1.52604 D18 -2.66759 -0.00024 0.01599 -0.01784 -0.00193 -2.66952 D19 -0.52101 -0.00007 0.01455 -0.01795 -0.00344 -0.52445 D20 -1.59070 -0.00018 0.01626 -0.02048 -0.00425 -1.59496 D21 0.49480 -0.00023 0.01450 -0.01653 -0.00213 0.49267 D22 2.64138 -0.00006 0.01306 -0.01665 -0.00365 2.63773 D23 0.00271 -0.00007 0.00078 -0.00115 -0.00037 0.00234 D24 3.13734 0.00005 -0.00115 0.00221 0.00106 3.13840 D25 -3.09831 -0.00015 0.00309 -0.00679 -0.00366 -3.10197 D26 0.03633 -0.00002 0.00116 -0.00342 -0.00223 0.03409 D27 -1.93899 -0.00003 -0.02306 0.00819 -0.01477 -1.95376 D28 0.19063 -0.00013 -0.02469 0.00811 -0.01656 0.17407 D29 2.21095 0.00012 -0.02272 0.00913 -0.01360 2.19735 D30 1.16007 0.00007 -0.02557 0.01412 -0.01138 1.14870 D31 -2.99350 -0.00004 -0.02719 0.01404 -0.01316 -3.00666 D32 -0.97317 0.00021 -0.02522 0.01506 -0.01021 -0.98338 D33 0.00420 0.00006 0.00049 0.00066 0.00116 0.00537 D34 3.14131 0.00006 -0.00040 0.00219 0.00179 -3.14008 D35 -3.13044 -0.00006 0.00242 -0.00270 -0.00026 -3.13070 D36 0.00666 -0.00007 0.00153 -0.00117 0.00037 0.00703 D37 -0.88149 0.00034 -0.00321 0.01522 0.01203 -0.86947 D38 1.10332 -0.00005 -0.00148 0.01054 0.00907 1.11238 D39 1.22821 0.00024 -0.00252 0.01659 0.01404 1.24225 D40 -3.07017 -0.00015 -0.00079 0.01192 0.01108 -3.05909 D41 -3.05089 0.00020 -0.00298 0.01601 0.01304 -3.03785 D42 -1.06608 -0.00019 -0.00125 0.01133 0.01008 -1.05600 D43 -0.81659 0.00031 0.03759 -0.00474 0.03302 -0.78357 D44 1.33704 0.00032 0.03919 -0.00491 0.03432 1.37135 D45 -2.93217 0.00012 0.03888 -0.00584 0.03318 -2.89900 D46 1.09492 -0.00041 -0.02269 -0.00701 -0.02986 1.06506 D47 -0.85343 -0.00045 -0.02554 -0.00816 -0.03367 -0.88711 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.036307 0.001800 NO RMS Displacement 0.007121 0.001200 NO Predicted change in Energy=-5.349005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082576 1.260252 0.090899 2 6 0 -3.341011 0.895322 0.563711 3 6 0 -4.423979 1.792795 0.495894 4 6 0 -4.227497 3.065618 -0.063829 5 6 0 -2.952600 3.424748 -0.536583 6 6 0 -1.885268 2.532521 -0.458436 7 1 0 -5.783713 1.596355 2.132479 8 1 0 -1.253632 0.556713 0.147459 9 1 0 -3.489641 -0.096823 0.986736 10 6 0 -5.735670 1.358066 1.049067 11 6 0 -5.322717 4.083751 -0.243871 12 1 0 -2.797179 4.410636 -0.974312 13 1 0 -0.902885 2.822093 -0.826251 14 1 0 -5.536168 4.236997 -1.324475 15 16 0 -7.147599 2.186379 0.246925 16 8 0 -6.557816 3.763207 0.397036 17 8 0 -7.162773 1.789355 -1.160787 18 1 0 -5.866041 0.262069 0.965582 19 1 0 -5.059546 5.056498 0.225212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392977 0.000000 3 C 2.435116 1.408146 0.000000 4 C 2.807841 2.426901 1.404270 0.000000 5 C 2.415722 2.785588 2.427804 1.406354 0.000000 6 C 1.399774 2.417518 2.811227 2.434327 1.393332 7 H 4.240216 2.986515 2.136791 3.066645 4.299083 8 H 1.088722 2.155243 3.420586 3.896553 3.402945 9 H 2.150351 1.088758 2.164387 3.413086 3.874323 10 C 3.777929 2.486783 1.488463 2.535519 3.811946 11 C 4.310769 3.839977 2.569720 1.506159 2.477381 12 H 3.401507 3.875397 3.414832 2.164224 1.089834 13 H 2.161523 3.404247 3.899439 3.419596 2.156022 14 H 4.774054 4.421623 3.244199 2.161938 2.820523 15 S 5.151360 4.032033 2.763150 3.065391 4.443586 16 O 5.136757 4.312815 2.906124 2.475765 3.739490 17 O 5.258809 4.287079 3.200874 3.383491 4.559572 18 H 4.009495 2.634063 2.154826 3.406524 4.554907 19 H 4.826165 4.514790 3.336011 2.177029 2.771671 6 7 8 9 10 6 C 0.000000 7 H 4.773586 0.000000 8 H 2.160994 5.053988 0.000000 9 H 3.402350 3.072840 2.476132 0.000000 10 C 4.298547 1.110348 4.641522 2.676795 0.000000 11 C 3.777354 3.470836 5.399129 4.727765 3.044927 12 H 2.150587 5.147011 4.300423 4.964112 4.695421 13 H 1.088216 5.837722 2.490599 4.300965 5.386650 14 H 4.121206 4.357155 5.835341 5.320899 3.736542 15 S 5.320665 2.400755 6.115926 4.375041 1.822931 16 O 4.907049 2.882056 6.203085 4.966012 2.624075 17 O 5.375654 3.575564 6.176477 4.654184 2.665725 18 H 4.798890 1.774471 4.693662 2.403441 1.106877 19 H 4.112648 4.016799 5.893988 5.440702 3.848932 11 12 13 14 15 11 C 0.000000 12 H 2.649290 0.000000 13 H 4.633126 2.476639 0.000000 14 H 1.112093 2.766736 4.870061 0.000000 15 S 2.677890 5.036357 6.368067 3.044838 0.000000 16 O 1.427930 4.054893 5.861772 2.057145 1.690196 17 O 3.080714 5.095518 6.353319 2.943397 1.462706 18 H 4.045150 5.512869 5.864922 4.599264 2.421121 19 H 1.111546 2.640890 4.834870 1.816668 3.549369 16 17 18 19 16 O 0.000000 17 O 2.586286 0.000000 18 H 3.613830 2.921568 0.000000 19 H 1.986691 4.125383 4.917839 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 -2.937244 -0.865439 0.144006 2 6 0 -1.701634 -1.442644 -0.139697 3 6 0 -0.549789 -0.645195 -0.281838 4 6 0 -0.654120 0.746506 -0.126092 5 6 0 -1.906611 1.319350 0.158425 6 6 0 -3.042172 0.522747 0.289944 7 1 0 0.831299 -1.410373 -1.721621 8 1 0 -3.820169 -1.493007 0.253174 9 1 0 -1.625165 -2.523235 -0.248641 10 6 0 0.735163 -1.316343 -0.619446 11 6 0 0.517042 1.691012 -0.195400 12 1 0 -1.990753 2.398778 0.282901 13 1 0 -4.006312 0.977434 0.508827 14 1 0 0.714106 2.138636 0.803374 15 16 0 2.189687 -0.393165 -0.023475 16 8 0 1.737513 1.108505 -0.653784 17 8 0 2.134792 -0.359906 1.437823 18 1 0 0.771504 -2.346078 -0.215093 19 1 0 0.348252 2.499732 -0.939050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1199654 0.7456492 0.6235184 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 343.4541501260 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001294 -0.000364 -0.000282 Ang= -0.16 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) = -0.779642387754E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.000383968 -0.000143183 0.000089629 2 6 -0.000047719 -0.000326031 0.000186858 3 6 0.000333461 0.000008781 0.000138388 4 6 -0.000065412 0.000912179 -0.001040655 5 6 -0.000051354 0.000104598 -0.000201681 6 6 0.000271023 0.000182231 0.000005464 7 1 0.000113777 -0.000282523 -0.000219870 8 1 0.000062692 -0.000040653 -0.000035523 9 1 0.000013958 -0.000013631 0.000109337 10 6 -0.000815759 -0.000073058 0.000383377 11 6 -0.000156359 -0.000446323 0.000839205 12 1 0.000004716 0.000016712 0.000044500 13 1 0.000052586 -0.000015710 -0.000043091 14 1 0.000076006 0.000070651 0.000205988 15 16 -0.000092934 0.001154152 0.000447683 16 8 0.000144565 -0.000657643 -0.000340134 17 8 -0.000001344 -0.000212216 -0.000399860 18 1 -0.000062512 -0.000089641 0.000047449 19 1 -0.000163356 -0.000148692 -0.000217065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154152 RMS 0.000348473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980057 RMS 0.000213103 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.71D-05 DEPred=-5.35D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 7.3850D-01 2.6451D-01 Trust test= 6.94D-01 RLast= 8.82D-02 DXMaxT set to 4.39D-01 ITU= 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00698 0.01510 0.01619 0.01758 Eigenvalues --- 0.02019 0.02105 0.02119 0.02121 0.02140 Eigenvalues --- 0.02559 0.04440 0.05711 0.06290 0.06825 Eigenvalues --- 0.07169 0.10166 0.10928 0.12093 0.12300 Eigenvalues --- 0.14948 0.15990 0.16001 0.16003 0.16017 Eigenvalues --- 0.19556 0.21507 0.22001 0.22756 0.23128 Eigenvalues --- 0.24318 0.24694 0.32170 0.32585 0.32812 Eigenvalues --- 0.33196 0.33652 0.34862 0.34920 0.34998 Eigenvalues --- 0.35020 0.35997 0.38314 0.40678 0.41631 Eigenvalues --- 0.44006 0.45373 0.45840 0.46404 0.57706 Eigenvalues --- 0.92265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.51122332D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30536 0.03438 -0.38858 -0.29464 0.34349 Iteration 1 RMS(Cart)= 0.01407343 RMS(Int)= 0.00017278 Iteration 2 RMS(Cart)= 0.00013444 RMS(Int)= 0.00013560 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00051 0.00019 0.00067 0.00082 2.63317 R2 2.64519 0.00040 0.00050 -0.00005 0.00040 2.64559 R3 2.05739 0.00007 0.00000 0.00014 0.00014 2.05752 R4 2.66101 0.00045 -0.00010 0.00064 0.00055 2.66156 R5 2.05745 0.00005 -0.00008 0.00017 0.00009 2.05755 R6 2.65368 0.00063 0.00054 0.00045 0.00109 2.65477 R7 2.81279 0.00098 0.00227 0.00010 0.00225 2.81504 R8 2.65762 0.00022 0.00018 -0.00014 0.00007 2.65770 R9 2.84623 -0.00032 -0.00102 0.00019 -0.00066 2.84556 R10 2.63302 0.00036 -0.00005 0.00070 0.00063 2.63365 R11 2.05949 0.00000 0.00003 -0.00006 -0.00003 2.05946 R12 2.05643 0.00006 0.00000 0.00009 0.00009 2.05652 R13 2.09825 -0.00028 0.00020 -0.00064 -0.00044 2.09781 R14 3.44484 0.00021 -0.00050 -0.00014 -0.00080 3.44404 R15 2.09169 0.00009 0.00075 0.00003 0.00078 2.09247 R16 2.10155 -0.00021 -0.00100 0.00085 -0.00014 2.10141 R17 2.69840 -0.00035 -0.00155 -0.00001 -0.00144 2.69696 R18 2.10052 -0.00026 -0.00030 -0.00034 -0.00064 2.09988 R19 3.19401 -0.00075 0.00056 -0.00075 -0.00020 3.19380 R20 2.76411 0.00044 0.00012 0.00052 0.00064 2.76475 A1 2.09285 0.00000 0.00025 -0.00026 -0.00003 2.09283 A2 2.09546 0.00003 -0.00027 0.00035 0.00008 2.09555 A3 2.09487 -0.00003 0.00002 -0.00009 -0.00006 2.09481 A4 2.10770 -0.00005 -0.00004 0.00011 0.00012 2.10782 A5 2.08741 0.00003 0.00007 -0.00016 -0.00012 2.08729 A6 2.08807 0.00002 -0.00003 0.00005 0.00000 2.08807 A7 2.08205 -0.00005 -0.00039 0.00005 -0.00035 2.08170 A8 2.06428 0.00020 0.00031 -0.00127 -0.00117 2.06311 A9 2.13668 -0.00015 0.00006 0.00119 0.00148 2.13816 A10 2.08551 0.00004 0.00060 -0.00028 0.00022 2.08573 A11 2.16350 -0.00043 -0.00162 -0.00063 -0.00165 2.16185 A12 2.03352 0.00039 0.00097 0.00095 0.00161 2.03513 A13 2.10836 0.00002 -0.00041 0.00036 0.00004 2.10840 A14 2.08898 -0.00001 0.00040 -0.00044 -0.00007 2.08891 A15 2.08583 0.00000 0.00001 0.00007 0.00004 2.08587 A16 2.08985 0.00004 -0.00003 0.00005 0.00001 2.08986 A17 2.09642 -0.00004 0.00020 -0.00031 -0.00011 2.09631 A18 2.09691 0.00000 -0.00016 0.00027 0.00011 2.09702 A19 1.91567 -0.00011 -0.00098 -0.00092 -0.00194 1.91373 A20 1.96742 0.00001 0.00264 0.00271 0.00539 1.97282 A21 1.94439 0.00009 -0.00035 -0.00145 -0.00179 1.94259 A22 1.87374 0.00007 0.00050 0.00052 0.00106 1.87480 A23 1.85563 -0.00009 -0.00081 -0.00062 -0.00142 1.85421 A24 1.90234 0.00002 -0.00116 -0.00037 -0.00161 1.90073 A25 1.92716 -0.00007 -0.00133 0.00079 -0.00062 1.92654 A26 2.00817 0.00046 -0.00003 -0.00069 0.00000 2.00817 A27 1.94869 0.00000 0.00106 -0.00004 0.00079 1.94948 A28 1.87658 -0.00019 0.00003 0.00187 0.00164 1.87822 A29 1.91231 -0.00009 -0.00034 -0.00120 -0.00149 1.91081 A30 1.78424 -0.00014 0.00070 -0.00086 -0.00034 1.78390 A31 1.68561 -0.00009 0.00050 0.00145 0.00220 1.68780 A32 1.88408 -0.00007 0.00019 -0.00031 -0.00013 1.88395 A33 1.92018 0.00005 -0.00340 -0.00025 -0.00373 1.91645 A34 2.06166 0.00032 -0.00209 -0.00110 -0.00271 2.05895 D1 0.00066 -0.00002 -0.00098 0.00024 -0.00074 -0.00008 D2 3.13778 0.00005 -0.00047 0.00057 0.00011 3.13789 D3 -3.13982 -0.00001 -0.00050 0.00065 0.00015 -3.13967 D4 -0.00270 0.00006 0.00001 0.00098 0.00100 -0.00170 D5 -0.00685 0.00001 -0.00010 0.00141 0.00131 -0.00554 D6 3.13860 0.00001 -0.00076 0.00157 0.00080 3.13940 D7 3.13363 0.00000 -0.00058 0.00100 0.00042 3.13405 D8 -0.00411 0.00000 -0.00124 0.00115 -0.00009 -0.00420 D9 0.00702 0.00001 0.00136 -0.00238 -0.00104 0.00598 D10 -3.11464 0.00007 0.00161 -0.00096 0.00068 -3.11396 D11 -3.13010 -0.00006 0.00084 -0.00272 -0.00189 -3.13199 D12 0.03142 0.00000 0.00110 -0.00129 -0.00016 0.03126 D13 -0.00845 0.00002 -0.00065 0.00287 0.00222 -0.00623 D14 3.09291 0.00015 0.00422 0.00408 0.00838 3.10129 D15 3.11235 -0.00004 -0.00095 0.00135 0.00039 3.11274 D16 -0.06947 0.00010 0.00392 0.00256 0.00655 -0.06293 D17 1.52604 -0.00018 -0.01313 -0.01493 -0.02803 1.49801 D18 -2.66952 -0.00016 -0.01146 -0.01313 -0.02450 -2.69402 D19 -0.52445 -0.00006 -0.01130 -0.01271 -0.02398 -0.54844 D20 -1.59496 -0.00013 -0.01284 -0.01344 -0.02623 -1.62118 D21 0.49267 -0.00011 -0.01117 -0.01164 -0.02270 0.46997 D22 2.63773 0.00000 -0.01102 -0.01122 -0.02218 2.61556 D23 0.00234 -0.00003 -0.00042 -0.00125 -0.00167 0.00067 D24 3.13840 0.00004 0.00260 -0.00249 0.00011 3.13851 D25 -3.10197 -0.00014 -0.00497 -0.00235 -0.00732 -3.10928 D26 0.03409 -0.00007 -0.00194 -0.00358 -0.00553 0.02856 D27 -1.95376 -0.00019 0.00803 0.00615 0.01402 -1.93974 D28 0.17407 -0.00016 0.00699 0.00874 0.01571 0.18977 D29 2.19735 -0.00003 0.00867 0.00715 0.01583 2.21318 D30 1.14870 -0.00007 0.01279 0.00731 0.01999 1.16869 D31 -3.00666 -0.00004 0.01174 0.00990 0.02167 -2.98499 D32 -0.98338 0.00009 0.01342 0.00831 0.02180 -0.96158 D33 0.00537 0.00002 0.00080 -0.00091 -0.00011 0.00526 D34 -3.14008 0.00001 0.00146 -0.00106 0.00040 -3.13968 D35 -3.13070 -0.00005 -0.00221 0.00033 -0.00189 -3.13259 D36 0.00703 -0.00006 -0.00156 0.00018 -0.00138 0.00566 D37 -0.86947 0.00013 0.00809 0.00936 0.01745 -0.85201 D38 1.11238 0.00013 0.00466 0.00959 0.01426 1.12664 D39 1.24225 0.00005 0.00881 0.01025 0.01909 1.26134 D40 -3.05909 0.00005 0.00538 0.01048 0.01590 -3.04319 D41 -3.03785 -0.00001 0.00754 0.00961 0.01718 -3.02067 D42 -1.05600 -0.00001 0.00411 0.00984 0.01398 -1.04201 D43 -0.78357 -0.00007 -0.00823 -0.00931 -0.01781 -0.80137 D44 1.37135 0.00000 -0.00999 -0.00731 -0.01736 1.35400 D45 -2.89900 -0.00023 -0.01004 -0.00831 -0.01855 -2.91754 D46 1.06506 -0.00003 0.00061 0.00043 0.00115 1.06621 D47 -0.88711 0.00008 0.00115 0.00020 0.00135 -0.88576 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.053146 0.001800 NO RMS Displacement 0.014066 0.001200 NO Predicted change in Energy=-8.753572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077960 1.263605 0.099142 2 6 0 -3.338138 0.896695 0.567040 3 6 0 -4.423476 1.791100 0.491048 4 6 0 -4.226934 3.063563 -0.070911 5 6 0 -2.950971 3.424065 -0.539841 6 6 0 -1.881543 2.534519 -0.454180 7 1 0 -5.776795 1.569149 2.128973 8 1 0 -1.247355 0.562442 0.161892 9 1 0 -3.485904 -0.094278 0.993229 10 6 0 -5.736785 1.352919 1.040855 11 6 0 -5.323040 4.080542 -0.249138 12 1 0 -2.795836 4.409361 -0.978960 13 1 0 -0.898224 2.825209 -0.818740 14 1 0 -5.548791 4.221469 -1.328840 15 16 0 -7.152638 2.197830 0.264313 16 8 0 -6.549317 3.769690 0.411484 17 8 0 -7.189875 1.811212 -1.146231 18 1 0 -5.871272 0.258702 0.937459 19 1 0 -5.053458 5.058756 0.203860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 2.435833 1.408437 0.000000 4 C 2.808354 2.427397 1.404844 0.000000 5 C 2.416202 2.786159 2.428492 1.406392 0.000000 6 C 1.399988 2.418062 2.812036 2.434675 1.393667 7 H 4.230243 2.973025 2.136243 3.078121 4.306804 8 H 1.088794 2.155746 3.421358 3.897140 3.403473 9 H 2.150708 1.088806 2.164689 3.413719 3.874945 10 C 3.779127 2.487197 1.489655 2.538105 3.814316 11 C 4.311261 3.839643 2.568780 1.505808 2.478341 12 H 3.401974 3.875956 3.415468 2.164202 1.089817 13 H 2.161687 3.404810 3.900298 3.419997 2.156429 14 H 4.778573 4.419895 3.238058 2.161119 2.829671 15 S 5.162598 4.041659 2.768604 3.069465 4.450205 16 O 5.135275 4.311609 2.905228 2.474830 3.737990 17 O 5.289849 4.313643 3.214662 3.391712 4.575730 18 H 4.012708 2.638374 2.154911 3.404100 4.553031 19 H 4.823663 4.516301 3.340199 2.177025 2.765096 6 7 8 9 10 6 C 0.000000 7 H 4.772589 0.000000 8 H 2.161210 5.039712 0.000000 9 H 3.402872 3.050424 2.476591 0.000000 10 C 4.300488 1.110116 4.642458 2.676399 0.000000 11 C 3.778376 3.488323 5.399739 4.727331 3.045520 12 H 2.150897 5.158699 4.300945 4.964725 4.697944 13 H 1.088266 5.836708 2.490712 4.301479 5.388637 14 H 4.130319 4.363858 5.840643 5.317253 3.725503 15 S 5.330482 2.401071 6.128406 4.385204 1.822507 16 O 4.905419 2.896367 6.201575 4.965196 2.626232 17 O 5.401897 3.575242 6.211615 4.682690 2.665492 18 H 4.799368 1.773669 4.698337 2.411988 1.107289 19 H 4.106804 4.050511 5.891097 5.443720 3.860146 11 12 13 14 15 11 C 0.000000 12 H 2.650947 0.000000 13 H 4.634577 2.477124 0.000000 14 H 1.112017 2.781453 4.882369 0.000000 15 S 2.675008 5.041659 6.378426 3.034069 0.000000 16 O 1.427167 4.053533 5.860064 2.057641 1.690089 17 O 3.072410 5.107439 6.381247 2.921616 1.463043 18 H 4.039186 5.509895 5.865356 4.576420 2.419761 19 H 1.111209 2.630140 4.827051 1.815372 3.548959 16 17 18 19 16 O 0.000000 17 O 2.583104 0.000000 18 H 3.614336 2.913892 0.000000 19 H 1.985546 4.115041 4.924176 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 -2.944467 -0.863071 0.139666 2 6 0 -1.707581 -1.443234 -0.134420 3 6 0 -0.552866 -0.648186 -0.269424 4 6 0 -0.656202 0.744590 -0.117488 5 6 0 -1.909382 1.320109 0.158660 6 6 0 -3.047574 0.525653 0.283822 7 1 0 0.821053 -1.445027 -1.698033 8 1 0 -3.829453 -1.488762 0.243506 9 1 0 -1.632693 -2.524113 -0.242084 10 6 0 0.733143 -1.324422 -0.597995 11 6 0 0.516826 1.685941 -0.190427 12 1 0 -1.992444 2.399965 0.279956 13 1 0 -4.012333 0.982373 0.495882 14 1 0 0.724105 2.124708 0.810123 15 16 0 2.193720 -0.392251 -0.032923 16 8 0 1.729962 1.104309 -0.666671 17 8 0 2.159503 -0.343606 1.428911 18 1 0 0.771583 -2.345154 -0.170542 19 1 0 0.343558 2.502125 -0.924326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1286824 0.7428799 0.6211544 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 343.3498322912 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002232 -0.000963 -0.000109 Ang= 0.28 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) = -0.779862002872E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000024346 0.000014287 -0.000010567 2 6 -0.000034476 -0.000015802 0.000038310 3 6 0.000124749 0.000114149 0.000067907 4 6 0.000046985 0.000296280 -0.000306956 5 6 -0.000040691 -0.000125882 -0.000056776 6 6 -0.000013372 0.000036178 0.000067185 7 1 0.000012876 -0.000152148 -0.000137227 8 1 0.000002660 0.000006803 0.000001940 9 1 0.000020823 0.000033475 0.000062812 10 6 -0.000111930 -0.000177198 0.000145457 11 6 0.000115600 -0.000141601 0.000213399 12 1 0.000000614 -0.000008777 0.000015065 13 1 -0.000002685 -0.000013027 -0.000027780 14 1 0.000008656 0.000078995 0.000051679 15 16 0.000017848 0.001074615 0.000262761 16 8 -0.000101591 -0.000716084 -0.000006646 17 8 -0.000010482 -0.000300075 -0.000276122 18 1 0.000003845 -0.000009789 -0.000025881 19 1 -0.000063775 0.000005602 -0.000078558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074615 RMS 0.000204111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602621 RMS 0.000096104 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.20D-05 DEPred=-8.75D-06 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 7.3850D-01 2.7807D-01 Trust test= 2.51D+00 RLast= 9.27D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00436 0.01367 0.01620 0.01808 Eigenvalues --- 0.02003 0.02103 0.02120 0.02121 0.02134 Eigenvalues --- 0.02534 0.04397 0.05873 0.06679 0.06918 Eigenvalues --- 0.07089 0.10165 0.10967 0.12044 0.12322 Eigenvalues --- 0.15188 0.16000 0.16003 0.16008 0.16026 Eigenvalues --- 0.19613 0.21428 0.22001 0.22599 0.22775 Eigenvalues --- 0.24017 0.24660 0.32299 0.32577 0.32740 Eigenvalues --- 0.33167 0.33235 0.34651 0.34881 0.34952 Eigenvalues --- 0.34999 0.35123 0.37363 0.40807 0.41594 Eigenvalues --- 0.43608 0.45188 0.45839 0.46369 0.57189 Eigenvalues --- 0.91683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.64220849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73222 -0.65383 0.00578 -0.16959 0.08542 Iteration 1 RMS(Cart)= 0.01593595 RMS(Int)= 0.00014262 Iteration 2 RMS(Cart)= 0.00017451 RMS(Int)= 0.00002475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00002 0.00050 -0.00029 0.00021 2.63338 R2 2.64559 -0.00001 0.00028 -0.00044 -0.00016 2.64544 R3 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05752 R4 2.66156 -0.00001 0.00014 -0.00025 -0.00012 2.66144 R5 2.05755 -0.00001 0.00001 -0.00006 -0.00005 2.05750 R6 2.65477 0.00010 0.00074 -0.00020 0.00053 2.65530 R7 2.81504 0.00021 0.00184 -0.00002 0.00178 2.81682 R8 2.65770 -0.00007 -0.00003 -0.00045 -0.00048 2.65722 R9 2.84556 -0.00016 -0.00073 -0.00047 -0.00116 2.84440 R10 2.63365 -0.00002 0.00036 -0.00033 0.00003 2.63368 R11 2.05946 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00000 2.05653 R13 2.09781 -0.00016 -0.00040 -0.00015 -0.00056 2.09726 R14 3.44404 0.00014 -0.00055 0.00002 -0.00058 3.44346 R15 2.09247 0.00001 0.00064 0.00015 0.00079 2.09326 R16 2.10141 -0.00004 -0.00024 0.00012 -0.00012 2.10129 R17 2.69696 0.00002 -0.00148 0.00027 -0.00117 2.69579 R18 2.09988 -0.00004 -0.00055 0.00019 -0.00035 2.09953 R19 3.19380 -0.00060 -0.00047 -0.00093 -0.00139 3.19242 R20 2.76475 0.00035 0.00050 0.00037 0.00088 2.76563 A1 2.09283 0.00000 0.00002 -0.00005 -0.00003 2.09280 A2 2.09555 0.00000 0.00002 -0.00003 -0.00001 2.09554 A3 2.09481 -0.00001 -0.00005 0.00008 0.00003 2.09484 A4 2.10782 -0.00002 0.00006 0.00019 0.00023 2.10805 A5 2.08729 0.00001 -0.00003 -0.00021 -0.00023 2.08706 A6 2.08807 0.00001 -0.00003 0.00003 0.00000 2.08807 A7 2.08170 0.00000 -0.00024 -0.00021 -0.00043 2.08127 A8 2.06311 -0.00002 -0.00078 -0.00133 -0.00207 2.06104 A9 2.13816 0.00002 0.00100 0.00157 0.00250 2.14066 A10 2.08573 -0.00001 0.00024 -0.00001 0.00021 2.08595 A11 2.16185 -0.00015 -0.00157 -0.00006 -0.00161 2.16024 A12 2.03513 0.00016 0.00148 0.00005 0.00153 2.03666 A13 2.10840 0.00001 -0.00008 0.00019 0.00011 2.10851 A14 2.08891 -0.00001 0.00003 -0.00005 -0.00003 2.08889 A15 2.08587 -0.00001 0.00006 -0.00013 -0.00008 2.08579 A16 2.08986 0.00002 0.00001 -0.00009 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00008 0.00013 0.00005 2.09636 A18 2.09702 0.00000 0.00008 -0.00004 0.00003 2.09705 A19 1.91373 -0.00003 -0.00167 0.00044 -0.00122 1.91251 A20 1.97282 -0.00004 0.00421 0.00156 0.00564 1.97845 A21 1.94259 0.00005 -0.00147 -0.00100 -0.00242 1.94017 A22 1.87480 0.00002 0.00112 -0.00031 0.00085 1.87565 A23 1.85421 -0.00004 -0.00121 -0.00012 -0.00134 1.85287 A24 1.90073 0.00004 -0.00122 -0.00066 -0.00183 1.89890 A25 1.92654 0.00004 -0.00062 0.00074 0.00012 1.92665 A26 2.00817 0.00007 0.00004 -0.00127 -0.00116 2.00702 A27 1.94948 0.00003 0.00083 0.00027 0.00106 1.95054 A28 1.87822 -0.00008 0.00123 0.00041 0.00160 1.87983 A29 1.91081 -0.00007 -0.00126 -0.00044 -0.00170 1.90911 A30 1.78390 0.00000 -0.00025 0.00027 0.00001 1.78391 A31 1.68780 -0.00004 0.00142 0.00135 0.00270 1.69051 A32 1.88395 -0.00015 -0.00010 -0.00110 -0.00121 1.88274 A33 1.91645 0.00014 -0.00291 0.00091 -0.00200 1.91445 A34 2.05895 0.00018 -0.00217 0.00028 -0.00186 2.05709 D1 -0.00008 0.00000 -0.00087 -0.00002 -0.00089 -0.00097 D2 3.13789 0.00003 0.00005 0.00017 0.00022 3.13811 D3 -3.13967 -0.00001 -0.00002 -0.00038 -0.00040 -3.14006 D4 -0.00170 0.00003 0.00090 -0.00018 0.00072 -0.00098 D5 -0.00554 0.00001 0.00119 0.00059 0.00178 -0.00376 D6 3.13940 0.00001 0.00064 0.00074 0.00137 3.14077 D7 3.13405 0.00001 0.00034 0.00094 0.00129 3.13534 D8 -0.00420 0.00002 -0.00021 0.00109 0.00088 -0.00331 D9 0.00598 -0.00002 -0.00066 -0.00134 -0.00199 0.00398 D10 -3.11396 0.00001 0.00064 -0.00285 -0.00221 -3.11616 D11 -3.13199 -0.00005 -0.00158 -0.00153 -0.00311 -3.13510 D12 0.03126 -0.00003 -0.00028 -0.00304 -0.00332 0.02794 D13 -0.00623 0.00003 0.00183 0.00212 0.00395 -0.00228 D14 3.10129 0.00006 0.00765 0.00143 0.00907 3.11037 D15 3.11274 0.00000 0.00046 0.00366 0.00411 3.11685 D16 -0.06293 0.00003 0.00628 0.00297 0.00923 -0.05369 D17 1.49801 -0.00007 -0.02253 -0.00928 -0.03179 1.46622 D18 -2.69402 -0.00009 -0.01951 -0.00834 -0.02786 -2.72188 D19 -0.54844 -0.00003 -0.01911 -0.00882 -0.02794 -0.57637 D20 -1.62118 -0.00004 -0.02117 -0.01082 -0.03197 -1.65315 D21 0.46997 -0.00007 -0.01815 -0.00988 -0.02804 0.44194 D22 2.61556 -0.00001 -0.01775 -0.01035 -0.02812 2.58744 D23 0.00067 -0.00002 -0.00153 -0.00158 -0.00310 -0.00244 D24 3.13851 0.00000 0.00036 -0.00115 -0.00079 3.13772 D25 -3.10928 -0.00004 -0.00687 -0.00094 -0.00781 -3.11710 D26 0.02856 -0.00002 -0.00499 -0.00050 -0.00550 0.02306 D27 -1.93974 -0.00008 0.00994 0.00497 0.01488 -1.92486 D28 0.18977 -0.00011 0.01111 0.00515 0.01625 0.20602 D29 2.21318 -0.00003 0.01141 0.00483 0.01624 2.22942 D30 1.16869 -0.00005 0.01558 0.00429 0.01985 1.18854 D31 -2.98499 -0.00008 0.01675 0.00448 0.02122 -2.96377 D32 -0.96158 0.00000 0.01705 0.00416 0.02121 -0.94037 D33 0.00526 0.00000 0.00001 0.00022 0.00022 0.00548 D34 -3.13968 0.00000 0.00056 0.00007 0.00063 -3.13905 D35 -3.13259 -0.00002 -0.00187 -0.00022 -0.00209 -3.13468 D36 0.00566 -0.00002 -0.00132 -0.00036 -0.00168 0.00397 D37 -0.85201 0.00007 0.01344 0.00843 0.02189 -0.83012 D38 1.12664 0.00016 0.01083 0.00967 0.02049 1.14713 D39 1.26134 0.00001 0.01472 0.00975 0.02448 1.28582 D40 -3.04319 0.00011 0.01210 0.01099 0.02308 -3.02011 D41 -3.02067 0.00000 0.01329 0.00912 0.02243 -2.99823 D42 -1.04201 0.00010 0.01067 0.01036 0.02103 -1.02098 D43 -0.80137 -0.00005 -0.01350 -0.00574 -0.01929 -0.82066 D44 1.35400 -0.00001 -0.01334 -0.00534 -0.01870 1.33530 D45 -2.91754 -0.00012 -0.01438 -0.00556 -0.01997 -2.93752 D46 1.06621 0.00002 0.00100 -0.00052 0.00045 1.06666 D47 -0.88576 0.00016 0.00130 -0.00015 0.00114 -0.88462 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.066526 0.001800 NO RMS Displacement 0.015930 0.001200 NO Predicted change in Energy=-9.970575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073636 1.267759 0.108696 2 6 0 -3.335211 0.899547 0.572118 3 6 0 -4.422681 1.790428 0.486954 4 6 0 -4.225902 3.061968 -0.077703 5 6 0 -2.949402 3.422829 -0.544131 6 6 0 -1.878182 2.536243 -0.450302 7 1 0 -5.770665 1.535601 2.124115 8 1 0 -1.241411 0.569242 0.178992 9 1 0 -3.481943 -0.089550 1.002934 10 6 0 -5.737646 1.346814 1.030966 11 6 0 -5.322450 4.077818 -0.254450 12 1 0 -2.794527 4.406955 -0.985864 13 1 0 -0.894185 2.827534 -0.812554 14 1 0 -5.561735 4.205921 -1.332770 15 16 0 -7.157252 2.210856 0.283589 16 8 0 -6.538888 3.776408 0.427073 17 8 0 -7.220116 1.833048 -1.128914 18 1 0 -5.876013 0.255345 0.902254 19 1 0 -5.046469 5.061785 0.181454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393525 0.000000 3 C 2.436037 1.408373 0.000000 4 C 2.808234 2.427275 1.405124 0.000000 5 C 2.416087 2.786004 2.428667 1.406140 0.000000 6 C 1.399904 2.418068 2.812324 2.434544 1.393682 7 H 4.219203 2.957143 2.135952 3.092587 4.317487 8 H 1.088791 2.155840 3.421494 3.897019 3.403395 9 H 2.150646 1.088781 2.164612 3.413695 3.874767 10 C 3.779127 2.486420 1.490595 2.540919 3.816422 11 C 4.310811 3.838455 2.567374 1.505194 2.478766 12 H 3.401808 3.875766 3.415595 2.163927 1.089779 13 H 2.161644 3.404859 3.900589 3.419839 2.156465 14 H 4.783038 4.417932 3.231632 2.160618 2.838921 15 S 5.173314 4.051022 2.774166 3.073718 4.456457 16 O 5.131585 4.308238 2.902763 2.472879 3.735327 17 O 5.323296 4.342513 3.230864 3.403029 4.594385 18 H 4.014074 2.641905 2.154328 3.400046 4.548631 19 H 4.820547 4.517218 3.344281 2.177100 2.758686 6 7 8 9 10 6 C 0.000000 7 H 4.772875 0.000000 8 H 2.161153 5.023096 0.000000 9 H 3.402754 3.022650 2.476463 0.000000 10 C 4.301669 1.109822 4.641832 2.674345 0.000000 11 C 3.778597 3.510176 5.399338 4.726038 3.046812 12 H 2.150832 5.174364 4.300826 4.964516 4.700427 13 H 1.088268 5.837223 2.490705 4.301380 5.389825 14 H 4.139461 4.373135 5.846029 5.313391 3.713850 15 S 5.339762 2.401277 6.140278 4.395136 1.822203 16 O 4.902038 2.913990 6.197638 4.962072 2.628612 17 O 5.430585 3.573734 6.249219 4.713289 2.664436 18 H 4.797349 1.772878 4.701189 2.420880 1.107708 19 H 4.100674 4.090522 5.887395 5.445992 3.873036 11 12 13 14 15 11 C 0.000000 12 H 2.652110 0.000000 13 H 4.635107 2.477077 0.000000 14 H 1.111954 2.796104 4.894548 0.000000 15 S 2.672365 5.046557 6.388101 3.023008 0.000000 16 O 1.426549 4.051446 5.856595 2.058241 1.689354 17 O 3.066727 5.121649 6.411434 2.902122 1.463507 18 H 4.031835 5.504218 5.863048 4.549852 2.418335 19 H 1.111022 2.619671 4.818859 1.814078 3.548751 16 17 18 19 16 O 0.000000 17 O 2.581049 0.000000 18 H 3.614289 2.901965 0.000000 19 H 1.984902 4.106890 4.930473 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 -2.951176 -0.860994 0.134414 2 6 0 -1.713191 -1.443386 -0.130397 3 6 0 -0.556039 -0.650644 -0.257186 4 6 0 -0.658844 0.742831 -0.108764 5 6 0 -1.912411 1.320238 0.160310 6 6 0 -3.052762 0.527773 0.278423 7 1 0 0.811317 -1.485593 -1.669804 8 1 0 -3.838020 -1.485124 0.231555 9 1 0 -1.639774 -2.524331 -0.238166 10 6 0 0.730938 -1.332938 -0.573473 11 6 0 0.515472 1.681323 -0.185065 12 1 0 -1.994676 2.400347 0.279534 13 1 0 -4.018029 0.986156 0.484505 14 1 0 0.733946 2.110756 0.817082 15 16 0 2.197613 -0.390367 -0.043522 16 8 0 1.720487 1.099969 -0.680049 17 8 0 2.187338 -0.328118 1.418625 18 1 0 0.771220 -2.341832 -0.117920 19 1 0 0.337687 2.505477 -0.908621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1381262 0.7401396 0.6187817 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 343.2600518242 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002186 -0.001088 -0.000213 Ang= 0.28 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) = -0.779987590157E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 -0.000036223 -0.000016379 -0.000057087 2 6 0.000038418 -0.000020244 0.000044226 3 6 -0.000297547 0.000154622 0.000001381 4 6 -0.000007312 -0.000194148 0.000273351 5 6 0.000042024 -0.000005333 0.000037281 6 6 0.000010666 -0.000039317 -0.000002754 7 1 -0.000060470 -0.000020195 -0.000033071 8 1 0.000000086 0.000006862 0.000016878 9 1 0.000014701 -0.000001805 0.000027482 10 6 0.000376922 -0.000236966 0.000010888 11 6 0.000190143 0.000218542 -0.000353391 12 1 -0.000006010 0.000008316 -0.000035565 13 1 -0.000003348 -0.000008512 -0.000025683 14 1 -0.000039373 0.000072139 -0.000082875 15 16 0.000062484 0.000788399 0.000027438 16 8 -0.000321263 -0.000548351 0.000266302 17 8 -0.000003031 -0.000271637 -0.000074932 18 1 0.000038824 0.000033435 -0.000081334 19 1 0.000000309 0.000080573 0.000041467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788399 RMS 0.000180918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353654 RMS 0.000083448 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 10 11 12 13 14 DE= -1.26D-05 DEPred=-9.97D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 7.3850D-01 3.2521D-01 Trust test= 1.26D+00 RLast= 1.08D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00352 0.01352 0.01616 0.01801 Eigenvalues --- 0.01994 0.02092 0.02119 0.02121 0.02136 Eigenvalues --- 0.02602 0.04434 0.05857 0.06578 0.06802 Eigenvalues --- 0.07135 0.10248 0.10996 0.12027 0.12317 Eigenvalues --- 0.14758 0.16000 0.16002 0.16006 0.16028 Eigenvalues --- 0.19544 0.21713 0.22001 0.22611 0.22833 Eigenvalues --- 0.24346 0.24663 0.32394 0.32407 0.32659 Eigenvalues --- 0.32998 0.33208 0.34479 0.34876 0.34937 Eigenvalues --- 0.34999 0.35051 0.37837 0.41535 0.42042 Eigenvalues --- 0.44763 0.45781 0.45930 0.46533 0.60129 Eigenvalues --- 0.91356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.44513833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61345 -0.82959 0.20567 0.00688 0.00359 Iteration 1 RMS(Cart)= 0.01023515 RMS(Int)= 0.00006222 Iteration 2 RMS(Cart)= 0.00007542 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 -0.00004 -0.00004 0.00027 0.00023 2.63361 R2 2.64544 -0.00003 -0.00018 0.00024 0.00007 2.64551 R3 2.05752 0.00000 -0.00003 0.00007 0.00004 2.05756 R4 2.66144 0.00005 -0.00019 0.00056 0.00037 2.66181 R5 2.05750 0.00001 -0.00005 0.00011 0.00007 2.05756 R6 2.65530 -0.00007 0.00008 0.00009 0.00016 2.65546 R7 2.81682 -0.00029 0.00061 -0.00027 0.00033 2.81714 R8 2.65722 0.00005 -0.00031 0.00043 0.00012 2.65734 R9 2.84440 0.00017 -0.00058 0.00049 -0.00009 2.84432 R10 2.63368 0.00002 -0.00012 0.00036 0.00025 2.63393 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05653 0.00000 -0.00002 0.00007 0.00005 2.05658 R13 2.09726 -0.00003 -0.00026 0.00002 -0.00023 2.09703 R14 3.44346 0.00013 -0.00015 0.00034 0.00019 3.44365 R15 2.09326 -0.00003 0.00031 0.00012 0.00043 2.09369 R16 2.10129 0.00010 -0.00003 0.00013 0.00010 2.10139 R17 2.69579 0.00033 -0.00041 0.00044 0.00004 2.69583 R18 2.09953 0.00009 -0.00007 0.00007 0.00000 2.09953 R19 3.19242 -0.00035 -0.00087 -0.00050 -0.00136 3.19106 R20 2.76563 0.00014 0.00040 0.00017 0.00057 2.76620 A1 2.09280 -0.00001 -0.00001 -0.00006 -0.00007 2.09273 A2 2.09554 0.00000 -0.00002 0.00001 -0.00001 2.09553 A3 2.09484 0.00001 0.00003 0.00005 0.00009 2.09493 A4 2.10805 0.00001 0.00011 0.00017 0.00027 2.10832 A5 2.08706 -0.00001 -0.00011 -0.00017 -0.00028 2.08678 A6 2.08807 0.00001 0.00000 0.00001 0.00001 2.08809 A7 2.08127 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A8 2.06104 -0.00012 -0.00099 -0.00084 -0.00179 2.05925 A9 2.14066 0.00010 0.00119 0.00097 0.00211 2.14277 A10 2.08595 -0.00004 0.00009 -0.00003 0.00006 2.08601 A11 2.16024 0.00006 -0.00064 0.00012 -0.00056 2.15968 A12 2.03666 -0.00002 0.00059 -0.00010 0.00053 2.03718 A13 2.10851 0.00002 0.00006 0.00015 0.00019 2.10870 A14 2.08889 -0.00001 0.00000 -0.00008 -0.00008 2.08880 A15 2.08579 -0.00001 -0.00005 -0.00006 -0.00011 2.08568 A16 2.08978 0.00000 -0.00005 -0.00009 -0.00014 2.08964 A17 2.09636 0.00000 0.00005 0.00006 0.00011 2.09647 A18 2.09705 0.00000 0.00000 0.00003 0.00003 2.09708 A19 1.91251 0.00004 -0.00031 0.00046 0.00017 1.91267 A20 1.97845 -0.00006 0.00222 0.00091 0.00307 1.98152 A21 1.94017 0.00001 -0.00107 -0.00082 -0.00188 1.93829 A22 1.87565 -0.00003 0.00030 -0.00035 -0.00005 1.87560 A23 1.85287 0.00002 -0.00052 0.00028 -0.00024 1.85263 A24 1.89890 0.00004 -0.00075 -0.00050 -0.00122 1.89768 A25 1.92665 0.00010 0.00021 0.00072 0.00093 1.92759 A26 2.00702 -0.00021 -0.00074 -0.00128 -0.00205 2.00497 A27 1.95054 0.00005 0.00050 0.00024 0.00075 1.95129 A28 1.87983 0.00003 0.00065 0.00061 0.00127 1.88110 A29 1.90911 -0.00004 -0.00073 0.00001 -0.00072 1.90839 A30 1.78391 0.00007 0.00008 -0.00034 -0.00025 1.78366 A31 1.69051 0.00007 0.00109 0.00129 0.00232 1.69283 A32 1.88274 -0.00019 -0.00073 -0.00100 -0.00173 1.88101 A33 1.91445 0.00016 -0.00031 0.00057 0.00028 1.91473 A34 2.05709 0.00003 -0.00055 -0.00032 -0.00088 2.05620 D1 -0.00097 0.00002 -0.00038 0.00072 0.00035 -0.00062 D2 3.13811 0.00001 0.00012 0.00008 0.00020 3.13832 D3 -3.14006 0.00001 -0.00027 0.00062 0.00035 -3.13972 D4 -0.00098 0.00000 0.00023 -0.00003 0.00021 -0.00077 D5 -0.00376 0.00001 0.00082 0.00053 0.00134 -0.00242 D6 3.14077 0.00001 0.00069 0.00038 0.00107 -3.14134 D7 3.13534 0.00002 0.00071 0.00063 0.00134 3.13668 D8 -0.00331 0.00002 0.00058 0.00048 0.00106 -0.00225 D9 0.00398 -0.00003 -0.00103 -0.00130 -0.00232 0.00166 D10 -3.11616 -0.00003 -0.00155 -0.00146 -0.00301 -3.11917 D11 -3.13510 -0.00002 -0.00153 -0.00065 -0.00218 -3.13728 D12 0.02794 -0.00002 -0.00205 -0.00082 -0.00286 0.02508 D13 -0.00228 0.00001 0.00197 0.00063 0.00260 0.00032 D14 3.11037 -0.00003 0.00379 -0.00004 0.00374 3.11411 D15 3.11685 0.00001 0.00248 0.00078 0.00326 3.12011 D16 -0.05369 -0.00004 0.00430 0.00011 0.00440 -0.04929 D17 1.46622 0.00002 -0.01322 -0.00660 -0.01982 1.44640 D18 -2.72188 -0.00004 -0.01159 -0.00612 -0.01772 -2.73960 D19 -0.57637 -0.00003 -0.01175 -0.00674 -0.01850 -0.59488 D20 -1.65315 0.00002 -0.01373 -0.00676 -0.02049 -1.67364 D21 0.44194 -0.00004 -0.01211 -0.00628 -0.01840 0.42354 D22 2.58744 -0.00003 -0.01227 -0.00690 -0.01918 2.56826 D23 -0.00244 0.00002 -0.00155 0.00061 -0.00094 -0.00338 D24 3.13772 -0.00003 -0.00054 -0.00069 -0.00123 3.13649 D25 -3.11710 0.00005 -0.00322 0.00123 -0.00199 -3.11909 D26 0.02306 0.00001 -0.00221 -0.00007 -0.00227 0.02078 D27 -1.92486 0.00002 0.00589 0.00541 0.01131 -1.91355 D28 0.20602 -0.00002 0.00637 0.00585 0.01222 0.21824 D29 2.22942 -0.00003 0.00633 0.00473 0.01106 2.24048 D30 1.18854 -0.00002 0.00765 0.00476 0.01241 1.20096 D31 -2.96377 -0.00006 0.00814 0.00520 0.01333 -2.95044 D32 -0.94037 -0.00008 0.00809 0.00408 0.01217 -0.92820 D33 0.00548 -0.00003 0.00015 -0.00119 -0.00104 0.00444 D34 -3.13905 -0.00003 0.00028 -0.00105 -0.00077 -3.13982 D35 -3.13468 0.00002 -0.00087 0.00011 -0.00076 -3.13544 D36 0.00397 0.00002 -0.00074 0.00025 -0.00048 0.00349 D37 -0.83012 -0.00001 0.00942 0.00583 0.01525 -0.81487 D38 1.14713 0.00014 0.00932 0.00669 0.01601 1.16315 D39 1.28582 -0.00003 0.01063 0.00674 0.01737 1.30319 D40 -3.02011 0.00012 0.01053 0.00761 0.01813 -3.00198 D41 -2.99823 0.00000 0.00980 0.00664 0.01645 -2.98179 D42 -1.02098 0.00014 0.00971 0.00750 0.01721 -1.00377 D43 -0.82066 0.00000 -0.00794 -0.00516 -0.01309 -0.83375 D44 1.33530 0.00001 -0.00768 -0.00463 -0.01231 1.32298 D45 -2.93752 0.00000 -0.00821 -0.00454 -0.01274 -2.95026 D46 1.06666 0.00004 0.00019 -0.00010 0.00007 1.06673 D47 -0.88462 0.00017 0.00060 0.00029 0.00088 -0.88374 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.045475 0.001800 NO RMS Displacement 0.010235 0.001200 NO Predicted change in Energy=-3.279841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071115 1.270046 0.114361 2 6 0 -3.333452 0.901644 0.575917 3 6 0 -4.422271 1.790643 0.485258 4 6 0 -4.225088 3.061681 -0.080595 5 6 0 -2.947958 3.422611 -0.545432 6 6 0 -1.875967 2.537143 -0.447971 7 1 0 -5.767784 1.513043 2.120981 8 1 0 -1.238201 0.572740 0.188741 9 1 0 -3.479670 -0.086363 1.009486 10 6 0 -5.737835 1.342817 1.024826 11 6 0 -5.321999 4.076843 -0.258646 12 1 0 -2.793174 4.405931 -0.989105 13 1 0 -0.891735 2.828372 -0.809720 14 1 0 -5.569738 4.196027 -1.336132 15 16 0 -7.159591 2.219460 0.296203 16 8 0 -6.532133 3.780910 0.436407 17 8 0 -7.239451 1.844618 -1.116542 18 1 0 -5.878287 0.253648 0.878190 19 1 0 -5.042865 5.064739 0.166229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393646 0.000000 3 C 2.436497 1.408569 0.000000 4 C 2.808481 2.427300 1.405207 0.000000 5 C 2.416137 2.785912 2.428834 1.406202 0.000000 6 C 1.399942 2.418154 2.812800 2.434846 1.393814 7 H 4.213185 2.947372 2.136131 3.102438 4.325231 8 H 1.088813 2.155959 3.421916 3.897289 3.403534 9 H 2.150609 1.088816 2.164825 3.413811 3.874711 10 C 3.778767 2.485399 1.490769 2.542608 3.817678 11 C 4.311089 3.838321 2.567024 1.505148 2.479180 12 H 3.401880 3.875723 3.415762 2.163972 1.089827 13 H 2.161769 3.405034 3.901094 3.420132 2.156624 14 H 4.785986 4.416998 3.228004 2.161296 2.845542 15 S 5.179482 4.056380 2.777147 3.076137 4.460243 16 O 5.129214 4.305949 2.900874 2.471243 3.733456 17 O 5.343870 4.360097 3.241169 3.411864 4.607943 18 H 4.013858 2.643379 2.153307 3.396673 4.544871 19 H 4.820133 4.518993 3.347629 2.177595 2.755300 6 7 8 9 10 6 C 0.000000 7 H 4.774362 0.000000 8 H 2.161256 5.013466 0.000000 9 H 3.402768 3.004827 2.476332 0.000000 10 C 4.302275 1.109698 4.640987 2.672471 0.000000 11 C 3.779108 3.526247 5.399657 4.725952 3.048790 12 H 2.150922 5.185531 4.301002 4.964509 4.702086 13 H 1.088296 5.839088 2.490951 4.301465 5.390466 14 H 4.145440 4.380554 5.849415 5.311231 3.707181 15 S 5.345222 2.401242 6.147039 4.400842 1.822302 16 O 4.899895 2.926643 6.195112 4.960016 2.630864 17 O 5.449178 3.571736 6.271876 4.731240 2.663102 18 H 4.794958 1.772799 4.701867 2.426151 1.107934 19 H 4.098198 4.118386 5.886767 5.448717 3.882380 11 12 13 14 15 11 C 0.000000 12 H 2.652701 0.000000 13 H 4.635688 2.477165 0.000000 14 H 1.112006 2.806028 4.902174 0.000000 15 S 2.671043 5.049581 6.393736 3.016449 0.000000 16 O 1.426569 4.050006 5.854422 2.059228 1.688634 17 O 3.065198 5.132830 6.430817 2.892280 1.463808 18 H 4.027241 5.499652 5.860371 4.532194 2.417616 19 H 1.111023 2.613414 4.815153 1.813655 3.548666 16 17 18 19 16 O 0.000000 17 O 2.580926 0.000000 18 H 3.614453 2.891870 0.000000 19 H 1.984725 4.103617 4.934715 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 -2.955023 -0.860254 0.131408 2 6 0 -1.716323 -1.443451 -0.128884 3 6 0 -0.557692 -0.651709 -0.250471 4 6 0 -0.660546 0.742071 -0.104161 5 6 0 -1.914721 1.320258 0.160697 6 6 0 -3.056089 0.528564 0.275659 7 1 0 0.806290 -1.511554 -1.651640 8 1 0 -3.842688 -1.483824 0.224811 9 1 0 -1.643585 -2.524440 -0.237016 10 6 0 0.729425 -1.337975 -0.558300 11 6 0 0.514504 1.679608 -0.179988 12 1 0 -1.996693 2.400496 0.279393 13 1 0 -4.021601 0.987636 0.479196 14 1 0 0.739797 2.101953 0.823718 15 16 0 2.199733 -0.388659 -0.050582 16 8 0 1.714380 1.098146 -0.687235 17 8 0 2.205156 -0.321334 1.411667 18 1 0 0.770563 -2.338335 -0.083848 19 1 0 0.334684 2.509449 -0.896507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1433240 0.7384910 0.6172583 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 343.1894625239 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001032 -0.000682 -0.000161 Ang= 0.14 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) = -0.780042921445E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000160422 0.000023296 -0.000029590 2 6 0.000115313 0.000065646 -0.000044662 3 6 -0.000211096 0.000151144 -0.000032737 4 6 0.000031516 -0.000286317 0.000335395 5 6 0.000061616 -0.000086072 0.000035362 6 6 -0.000115499 -0.000010516 0.000019800 7 1 -0.000049879 0.000022143 -0.000006259 8 1 -0.000016662 0.000019703 0.000011560 9 1 0.000004291 0.000014087 0.000003655 10 6 0.000396963 -0.000182389 -0.000011237 11 6 0.000193807 0.000233436 -0.000397314 12 1 -0.000010190 -0.000009956 -0.000006290 13 1 -0.000026708 -0.000011269 -0.000005622 14 1 -0.000025868 0.000015067 -0.000046214 15 16 0.000035725 0.000487080 -0.000063445 16 8 -0.000290708 -0.000370314 0.000219267 17 8 0.000012069 -0.000161250 0.000038492 18 1 0.000018075 0.000029300 -0.000074772 19 1 0.000037658 0.000057181 0.000054611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487080 RMS 0.000153349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313724 RMS 0.000076838 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 10 11 12 13 14 15 DE= -5.53D-06 DEPred=-3.28D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 7.3850D-01 2.1981D-01 Trust test= 1.69D+00 RLast= 7.33D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00298 0.01433 0.01615 0.01773 Eigenvalues --- 0.01976 0.02079 0.02118 0.02121 0.02137 Eigenvalues --- 0.02557 0.04415 0.05571 0.05994 0.06771 Eigenvalues --- 0.07154 0.10301 0.10956 0.11904 0.12173 Eigenvalues --- 0.14081 0.15993 0.16001 0.16004 0.16021 Eigenvalues --- 0.19545 0.21663 0.22001 0.22602 0.22909 Eigenvalues --- 0.24507 0.24739 0.31849 0.32374 0.32811 Eigenvalues --- 0.32861 0.33217 0.34393 0.34871 0.34932 Eigenvalues --- 0.35001 0.35036 0.37804 0.40704 0.41579 Eigenvalues --- 0.44000 0.45075 0.45851 0.46523 0.64302 Eigenvalues --- 0.91581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.13731627D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17311 -0.95851 -0.75689 0.57085 -0.02857 Iteration 1 RMS(Cart)= 0.01034498 RMS(Int)= 0.00006572 Iteration 2 RMS(Cart)= 0.00008032 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00020 -0.00014 -0.00022 -0.00036 2.63325 R2 2.64551 -0.00012 -0.00019 0.00002 -0.00018 2.64533 R3 2.05756 -0.00002 -0.00003 -0.00001 -0.00004 2.05752 R4 2.66181 -0.00006 0.00010 0.00027 0.00037 2.66218 R5 2.05756 -0.00001 0.00001 0.00002 0.00003 2.05759 R6 2.65546 -0.00020 -0.00026 -0.00023 -0.00048 2.65498 R7 2.81714 -0.00031 -0.00050 0.00012 -0.00037 2.81678 R8 2.65734 -0.00007 -0.00001 -0.00004 -0.00004 2.65729 R9 2.84432 0.00011 0.00004 -0.00003 0.00001 2.84433 R10 2.63393 -0.00016 -0.00004 -0.00027 -0.00032 2.63361 R11 2.05947 -0.00001 0.00011 -0.00007 0.00004 2.05951 R12 2.05658 -0.00003 0.00001 -0.00007 -0.00006 2.05653 R13 2.09703 0.00000 -0.00014 0.00000 -0.00014 2.09688 R14 3.44365 0.00010 0.00047 0.00033 0.00080 3.44445 R15 2.09369 -0.00002 0.00027 0.00015 0.00042 2.09411 R16 2.10139 0.00005 0.00015 -0.00017 -0.00003 2.10136 R17 2.69583 0.00030 0.00062 0.00023 0.00085 2.69667 R18 2.09953 0.00008 0.00026 -0.00009 0.00017 2.09970 R19 3.19106 -0.00022 -0.00169 -0.00005 -0.00175 3.18931 R20 2.76620 0.00000 0.00050 -0.00005 0.00045 2.76664 A1 2.09273 0.00000 -0.00007 0.00002 -0.00005 2.09268 A2 2.09553 0.00000 -0.00007 0.00005 -0.00003 2.09550 A3 2.09493 0.00000 0.00015 -0.00007 0.00008 2.09500 A4 2.10832 0.00001 0.00030 0.00002 0.00033 2.10865 A5 2.08678 0.00000 -0.00032 0.00005 -0.00028 2.08650 A6 2.08809 0.00000 0.00002 -0.00007 -0.00005 2.08803 A7 2.08096 0.00000 -0.00026 -0.00019 -0.00046 2.08050 A8 2.05925 -0.00009 -0.00194 -0.00007 -0.00204 2.05721 A9 2.14277 0.00009 0.00223 0.00026 0.00253 2.14530 A10 2.08601 -0.00002 -0.00003 0.00018 0.00015 2.08616 A11 2.15968 0.00012 -0.00007 0.00014 0.00011 2.15979 A12 2.03718 -0.00010 0.00006 -0.00033 -0.00029 2.03689 A13 2.10870 0.00001 0.00024 -0.00004 0.00020 2.10891 A14 2.08880 -0.00001 -0.00007 -0.00009 -0.00016 2.08865 A15 2.08568 0.00000 -0.00018 0.00013 -0.00005 2.08563 A16 2.08964 0.00000 -0.00018 0.00001 -0.00017 2.08947 A17 2.09647 0.00000 0.00021 -0.00006 0.00016 2.09662 A18 2.09708 0.00000 -0.00003 0.00004 0.00002 2.09709 A19 1.91267 0.00003 0.00099 -0.00016 0.00083 1.91350 A20 1.98152 -0.00005 0.00198 0.00059 0.00260 1.98412 A21 1.93829 0.00001 -0.00179 -0.00009 -0.00189 1.93640 A22 1.87560 -0.00003 -0.00045 -0.00009 -0.00055 1.87505 A23 1.85263 0.00003 0.00020 0.00027 0.00048 1.85311 A24 1.89768 0.00002 -0.00102 -0.00053 -0.00156 1.89612 A25 1.92759 0.00006 0.00147 -0.00024 0.00122 1.92881 A26 2.00497 -0.00020 -0.00245 -0.00064 -0.00305 2.00191 A27 1.95129 0.00002 0.00058 -0.00007 0.00050 1.95179 A28 1.88110 0.00004 0.00078 0.00057 0.00135 1.88244 A29 1.90839 0.00000 -0.00038 0.00042 0.00003 1.90842 A30 1.78366 0.00008 -0.00009 0.00006 -0.00004 1.78361 A31 1.69283 0.00006 0.00240 0.00064 0.00306 1.69589 A32 1.88101 -0.00015 -0.00218 -0.00055 -0.00273 1.87828 A33 1.91473 0.00011 0.00173 -0.00047 0.00126 1.91599 A34 2.05620 -0.00001 0.00024 -0.00079 -0.00052 2.05569 D1 -0.00062 0.00001 0.00058 0.00012 0.00070 0.00007 D2 3.13832 0.00000 0.00019 0.00024 0.00043 3.13875 D3 -3.13972 0.00000 0.00021 0.00016 0.00037 -3.13935 D4 -0.00077 -0.00001 -0.00019 0.00028 0.00010 -0.00068 D5 -0.00242 0.00000 0.00123 -0.00031 0.00093 -0.00149 D6 -3.14134 0.00001 0.00108 -0.00011 0.00098 -3.14037 D7 3.13668 0.00001 0.00161 -0.00035 0.00126 3.13793 D8 -0.00225 0.00002 0.00145 -0.00015 0.00131 -0.00094 D9 0.00166 -0.00002 -0.00253 0.00030 -0.00223 -0.00057 D10 -3.11917 -0.00002 -0.00432 0.00072 -0.00359 -3.12276 D11 -3.13728 -0.00001 -0.00213 0.00017 -0.00196 -3.13924 D12 0.02508 -0.00001 -0.00392 0.00059 -0.00332 0.02175 D13 0.00032 0.00000 0.00265 -0.00052 0.00213 0.00245 D14 3.11411 -0.00005 0.00185 -0.00112 0.00073 3.11484 D15 3.12011 0.00001 0.00447 -0.00097 0.00350 3.12361 D16 -0.04929 -0.00004 0.00367 -0.00157 0.00211 -0.04718 D17 1.44640 0.00003 -0.01498 -0.00363 -0.01863 1.42778 D18 -2.73960 -0.00002 -0.01354 -0.00347 -0.01701 -2.75661 D19 -0.59488 -0.00003 -0.01479 -0.00380 -0.01859 -0.61347 D20 -1.67364 0.00003 -0.01680 -0.00319 -0.02000 -1.69364 D21 0.42354 -0.00002 -0.01536 -0.00302 -0.01838 0.40515 D22 2.56826 -0.00003 -0.01661 -0.00336 -0.01997 2.54830 D23 -0.00338 0.00001 -0.00088 0.00034 -0.00054 -0.00392 D24 3.13649 -0.00002 -0.00164 0.00067 -0.00098 3.13551 D25 -3.11909 0.00006 -0.00015 0.00089 0.00076 -3.11833 D26 0.02078 0.00003 -0.00091 0.00122 0.00031 0.02110 D27 -1.91355 0.00004 0.00843 0.00541 0.01385 -1.89970 D28 0.21824 0.00000 0.00883 0.00551 0.01435 0.23259 D29 2.24048 -0.00001 0.00749 0.00511 0.01260 2.25308 D30 1.20096 0.00000 0.00766 0.00484 0.01250 1.21345 D31 -2.95044 -0.00004 0.00806 0.00493 0.01299 -2.93745 D32 -0.92820 -0.00006 0.00671 0.00453 0.01125 -0.91695 D33 0.00444 -0.00001 -0.00109 0.00007 -0.00101 0.00343 D34 -3.13982 -0.00002 -0.00093 -0.00012 -0.00106 -3.14088 D35 -3.13544 0.00002 -0.00032 -0.00025 -0.00057 -3.13600 D36 0.00349 0.00001 -0.00017 -0.00045 -0.00061 0.00288 D37 -0.81487 -0.00001 0.01347 0.00323 0.01669 -0.79818 D38 1.16315 0.00009 0.01571 0.00283 0.01854 1.18169 D39 1.30319 -0.00002 0.01567 0.00333 0.01900 1.32218 D40 -3.00198 0.00008 0.01792 0.00293 0.02085 -2.98113 D41 -2.98179 0.00000 0.01517 0.00333 0.01849 -2.96329 D42 -1.00377 0.00010 0.01741 0.00293 0.02035 -0.98342 D43 -0.83375 0.00002 -0.00889 -0.00437 -0.01325 -0.84700 D44 1.32298 0.00000 -0.00807 -0.00469 -0.01275 1.31024 D45 -2.95026 0.00005 -0.00823 -0.00398 -0.01221 -2.96247 D46 1.06673 0.00001 -0.00130 0.00025 -0.00102 1.06571 D47 -0.88374 0.00012 -0.00042 0.00071 0.00030 -0.88344 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.046941 0.001800 NO RMS Displacement 0.010346 0.001200 NO Predicted change in Energy=-2.048281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069245 1.272212 0.119279 2 6 0 -3.331946 0.903865 0.579300 3 6 0 -4.421869 1.791375 0.484350 4 6 0 -4.224061 3.061836 -0.081952 5 6 0 -2.946396 3.422817 -0.545203 6 6 0 -1.874119 2.538241 -0.445225 7 1 0 -5.765250 1.490066 2.118119 8 1 0 -1.235915 0.575780 0.196824 9 1 0 -3.477822 -0.083298 1.014939 10 6 0 -5.737542 1.338875 1.019194 11 6 0 -5.321083 4.076189 -0.263939 12 1 0 -2.791618 4.405611 -0.990093 13 1 0 -0.889779 2.829314 -0.806715 14 1 0 -5.576708 4.184742 -1.340692 15 16 0 -7.161410 2.228428 0.309537 16 8 0 -6.525289 3.785823 0.444548 17 8 0 -7.258966 1.853823 -1.102406 18 1 0 -5.880176 0.252522 0.853350 19 1 0 -5.039119 5.068330 0.149243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.436729 1.408766 0.000000 4 C 2.808288 2.426925 1.404955 0.000000 5 C 2.415788 2.785368 2.428704 1.406179 0.000000 6 C 1.399846 2.417870 2.812996 2.434820 1.393645 7 H 4.207526 2.938123 2.136507 3.112241 4.332984 8 H 1.088793 2.155754 3.422082 3.897077 3.403229 9 H 2.150280 1.088831 2.164983 3.413490 3.874184 10 C 3.777656 2.483874 1.490573 2.543962 3.818462 11 C 4.310869 3.838145 2.566884 1.505153 2.478941 12 H 3.401576 3.875200 3.415543 2.163873 1.089848 13 H 2.161752 3.404787 3.901260 3.420056 2.156457 14 H 4.787132 4.414688 3.223761 2.162173 2.851644 15 S 5.184659 4.061038 2.779687 3.078287 4.463574 16 O 5.126437 4.303635 2.898927 2.469211 3.730932 17 O 5.363207 4.376304 3.251278 3.422173 4.622822 18 H 4.012708 2.644396 2.151950 3.392603 4.540241 19 H 4.819913 4.521300 3.351377 2.178023 2.751265 6 7 8 9 10 6 C 0.000000 7 H 4.776014 0.000000 8 H 2.161200 5.004216 0.000000 9 H 3.402413 2.987442 2.475853 0.000000 10 C 4.302213 1.109624 4.639316 2.670005 0.000000 11 C 3.778850 3.543941 5.399422 4.725936 3.051681 12 H 2.150757 5.196526 4.300766 4.964005 4.703252 13 H 1.088267 5.841101 2.491047 4.301128 5.390376 14 H 4.149938 4.388645 5.850730 5.307587 3.700525 15 S 5.349868 2.401127 6.152678 4.405734 1.822723 16 O 4.897094 2.940918 6.192190 4.958074 2.634069 17 O 5.467805 3.568654 6.292737 4.746856 2.661031 18 H 4.791587 1.773236 4.701562 2.431089 1.108157 19 H 4.095359 4.148218 5.886393 5.452188 3.892743 11 12 13 14 15 11 C 0.000000 12 H 2.652172 0.000000 13 H 4.635273 2.476959 0.000000 14 H 1.111991 2.815747 4.908117 0.000000 15 S 2.670187 5.052153 6.398471 3.010266 0.000000 16 O 1.427016 4.047546 5.851456 2.060588 1.687708 17 O 3.065506 5.146012 6.450237 2.884434 1.464045 18 H 4.022605 5.494145 5.856598 4.513122 2.416919 19 H 1.111111 2.605484 4.810828 1.813735 3.548924 16 17 18 19 16 O 0.000000 17 O 2.581467 0.000000 18 H 3.614901 2.879272 0.000000 19 H 1.985127 4.102122 4.939145 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 -2.958017 -0.860033 0.128912 2 6 0 -1.718848 -1.443484 -0.127518 3 6 0 -0.559072 -0.652405 -0.244716 4 6 0 -0.662459 0.741299 -0.100504 5 6 0 -1.917270 1.319849 0.160393 6 6 0 -3.059066 0.528716 0.272902 7 1 0 0.801971 -1.536869 -1.633942 8 1 0 -3.846163 -1.483342 0.219206 9 1 0 -1.646437 -2.524492 -0.235834 10 6 0 0.727779 -1.342519 -0.543994 11 6 0 0.512801 1.678863 -0.172791 12 1 0 -1.999207 2.400193 0.278340 13 1 0 -4.024807 0.988156 0.474356 14 1 0 0.744056 2.092099 0.833331 15 16 0 2.201559 -0.386295 -0.058269 16 8 0 1.708080 1.097825 -0.692481 17 8 0 2.223094 -0.317618 1.404005 18 1 0 0.770022 -2.333635 -0.050115 19 1 0 0.331129 2.515242 -0.881335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1482831 0.7370654 0.6158062 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 343.1297571388 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 -0.000684 -0.000226 Ang= 0.11 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) = -0.780079504635E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000073666 -0.000059088 0.000042372 2 6 0.000086478 0.000006619 -0.000019774 3 6 -0.000073749 0.000037427 -0.000019656 4 6 -0.000063102 -0.000159461 0.000115173 5 6 0.000098824 0.000023143 -0.000020550 6 6 -0.000023648 0.000066942 -0.000034338 7 1 0.000003853 0.000016436 -0.000013296 8 1 0.000004622 0.000003740 -0.000004583 9 1 -0.000018149 0.000002773 -0.000006693 10 6 0.000120907 -0.000037398 0.000031877 11 6 0.000013728 0.000108862 -0.000103986 12 1 -0.000004754 0.000002360 0.000004947 13 1 0.000003209 -0.000007219 0.000006563 14 1 -0.000010689 -0.000026797 0.000017922 15 16 0.000015643 0.000124989 -0.000073620 16 8 -0.000083843 -0.000105150 0.000007599 17 8 0.000010680 -0.000003878 0.000073561 18 1 -0.000011226 0.000015457 -0.000023453 19 1 0.000004881 -0.000009755 0.000019935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159461 RMS 0.000055246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103538 RMS 0.000024629 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= -3.66D-06 DEPred=-2.05D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 7.3850D-01 2.3074D-01 Trust test= 1.79D+00 RLast= 7.69D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00294 0.01458 0.01615 0.01747 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02478 0.04292 0.05185 0.05977 0.06765 Eigenvalues --- 0.07149 0.10260 0.10954 0.11664 0.12083 Eigenvalues --- 0.13694 0.16001 0.16003 0.16014 0.16023 Eigenvalues --- 0.19552 0.21421 0.22001 0.22560 0.22774 Eigenvalues --- 0.23942 0.24688 0.31257 0.32342 0.32792 Eigenvalues --- 0.32819 0.33215 0.34384 0.34870 0.34930 Eigenvalues --- 0.35001 0.35035 0.37594 0.38783 0.41757 Eigenvalues --- 0.43363 0.45211 0.45848 0.46643 0.57905 Eigenvalues --- 0.91826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.14373553D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33984 -0.53889 0.02820 0.32319 -0.15234 Iteration 1 RMS(Cart)= 0.00104458 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 -0.00006 -0.00008 -0.00010 -0.00018 2.63306 R2 2.64533 0.00005 0.00001 0.00014 0.00015 2.64548 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66218 0.00001 0.00016 -0.00005 0.00011 2.66229 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65498 -0.00007 -0.00012 -0.00011 -0.00023 2.65475 R7 2.81678 -0.00009 -0.00015 -0.00013 -0.00028 2.81649 R8 2.65729 0.00007 0.00005 0.00020 0.00025 2.65754 R9 2.84433 0.00006 0.00012 0.00008 0.00020 2.84453 R10 2.63361 -0.00004 -0.00007 -0.00005 -0.00012 2.63349 R11 2.05951 0.00000 0.00000 0.00000 0.00000 2.05952 R12 2.05653 0.00000 -0.00002 0.00001 0.00000 2.05652 R13 2.09688 -0.00001 0.00003 -0.00009 -0.00006 2.09682 R14 3.44445 0.00004 0.00021 0.00012 0.00034 3.44478 R15 2.09411 -0.00001 0.00004 -0.00004 0.00000 2.09411 R16 2.10136 -0.00002 -0.00003 -0.00008 -0.00011 2.10124 R17 2.69667 0.00003 0.00026 -0.00007 0.00018 2.69685 R18 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 R19 3.18931 -0.00010 -0.00012 -0.00037 -0.00049 3.18881 R20 2.76664 -0.00007 -0.00001 -0.00005 -0.00006 2.76658 A1 2.09268 0.00001 0.00000 0.00002 0.00002 2.09270 A2 2.09550 0.00000 0.00001 0.00004 0.00005 2.09555 A3 2.09500 -0.00001 -0.00001 -0.00006 -0.00007 2.09493 A4 2.10865 0.00001 0.00004 0.00001 0.00005 2.10870 A5 2.08650 0.00001 -0.00002 0.00013 0.00011 2.08661 A6 2.08803 -0.00002 -0.00002 -0.00014 -0.00016 2.08787 A7 2.08050 0.00000 -0.00008 0.00003 -0.00005 2.08046 A8 2.05721 0.00000 -0.00016 0.00000 -0.00017 2.05704 A9 2.14530 0.00000 0.00024 -0.00003 0.00021 2.14551 A10 2.08616 0.00001 0.00004 0.00002 0.00006 2.08622 A11 2.15979 0.00003 0.00017 0.00004 0.00021 2.16000 A12 2.03689 -0.00004 -0.00022 -0.00005 -0.00028 2.03661 A13 2.10891 -0.00002 0.00002 -0.00006 -0.00004 2.10886 A14 2.08865 0.00000 -0.00004 0.00001 -0.00003 2.08862 A15 2.08563 0.00001 0.00002 0.00005 0.00008 2.08570 A16 2.08947 -0.00001 -0.00002 -0.00002 -0.00004 2.08943 A17 2.09662 -0.00001 0.00001 -0.00006 -0.00005 2.09657 A18 2.09709 0.00001 0.00001 0.00008 0.00009 2.09718 A19 1.91350 0.00000 0.00016 -0.00008 0.00007 1.91358 A20 1.98412 0.00000 0.00013 0.00000 0.00013 1.98425 A21 1.93640 0.00001 -0.00013 0.00004 -0.00009 1.93631 A22 1.87505 0.00000 -0.00016 0.00012 -0.00003 1.87502 A23 1.85311 0.00001 0.00022 0.00010 0.00032 1.85343 A24 1.89612 -0.00001 -0.00022 -0.00017 -0.00039 1.89573 A25 1.92881 0.00000 0.00011 -0.00003 0.00008 1.92889 A26 2.00191 -0.00003 -0.00043 0.00007 -0.00036 2.00155 A27 1.95179 0.00000 -0.00004 0.00007 0.00003 1.95182 A28 1.88244 0.00000 0.00018 -0.00025 -0.00007 1.88237 A29 1.90842 0.00002 0.00022 0.00018 0.00040 1.90882 A30 1.78361 0.00001 -0.00002 -0.00004 -0.00006 1.78355 A31 1.69589 0.00002 0.00045 0.00012 0.00058 1.69647 A32 1.87828 -0.00004 -0.00040 -0.00010 -0.00050 1.87779 A33 1.91599 0.00002 0.00015 0.00015 0.00030 1.91629 A34 2.05569 -0.00001 -0.00009 0.00018 0.00008 2.05577 D1 0.00007 0.00000 0.00021 -0.00003 0.00017 0.00025 D2 3.13875 0.00000 0.00008 -0.00003 0.00006 3.13880 D3 -3.13935 0.00000 0.00015 -0.00005 0.00010 -3.13925 D4 -0.00068 0.00000 0.00002 -0.00004 -0.00002 -0.00069 D5 -0.00149 0.00000 -0.00006 -0.00007 -0.00013 -0.00162 D6 -3.14037 0.00000 0.00001 -0.00017 -0.00017 -3.14054 D7 3.13793 0.00000 0.00000 -0.00006 -0.00005 3.13788 D8 -0.00094 0.00000 0.00007 -0.00016 -0.00009 -0.00104 D9 -0.00057 0.00000 -0.00011 0.00016 0.00005 -0.00052 D10 -3.12276 0.00001 -0.00014 0.00031 0.00017 -3.12259 D11 -3.13924 0.00001 0.00001 0.00015 0.00016 -3.13907 D12 0.02175 0.00001 -0.00002 0.00030 0.00029 0.02204 D13 0.00245 -0.00001 -0.00013 -0.00018 -0.00031 0.00214 D14 3.11484 -0.00002 -0.00077 -0.00001 -0.00078 3.11406 D15 3.12361 -0.00001 -0.00010 -0.00034 -0.00044 3.12317 D16 -0.04718 -0.00002 -0.00074 -0.00017 -0.00091 -0.04809 D17 1.42778 0.00000 -0.00122 -0.00009 -0.00131 1.42647 D18 -2.75661 0.00000 -0.00122 0.00001 -0.00121 -2.75782 D19 -0.61347 -0.00002 -0.00152 -0.00018 -0.00170 -0.61517 D20 -1.69364 0.00001 -0.00125 0.00007 -0.00118 -1.69483 D21 0.40515 0.00000 -0.00125 0.00016 -0.00108 0.40407 D22 2.54830 -0.00001 -0.00154 -0.00003 -0.00157 2.54673 D23 -0.00392 0.00001 0.00028 0.00008 0.00036 -0.00355 D24 3.13551 0.00000 0.00006 0.00022 0.00028 3.13580 D25 -3.11833 0.00002 0.00087 -0.00008 0.00079 -3.11754 D26 0.02110 0.00001 0.00066 0.00006 0.00071 0.02181 D27 -1.89970 0.00002 0.00205 0.00010 0.00215 -1.89755 D28 0.23259 0.00000 0.00206 -0.00021 0.00185 0.23444 D29 2.25308 0.00000 0.00172 -0.00016 0.00156 2.25464 D30 1.21345 0.00001 0.00143 0.00027 0.00169 1.21515 D31 -2.93745 -0.00001 0.00144 -0.00004 0.00140 -2.93605 D32 -0.91695 -0.00001 0.00110 0.00001 0.00110 -0.91585 D33 0.00343 0.00000 -0.00019 0.00005 -0.00014 0.00328 D34 -3.14088 0.00000 -0.00025 0.00015 -0.00010 -3.14098 D35 -3.13600 0.00000 0.00003 -0.00009 -0.00006 -3.13607 D36 0.00288 0.00000 -0.00004 0.00001 -0.00002 0.00285 D37 -0.79818 -0.00001 0.00155 0.00005 0.00161 -0.79658 D38 1.18169 0.00001 0.00178 0.00024 0.00203 1.18371 D39 1.32218 -0.00002 0.00173 0.00003 0.00176 1.32394 D40 -2.98113 0.00000 0.00195 0.00022 0.00218 -2.97895 D41 -2.96329 -0.00001 0.00179 0.00013 0.00193 -2.96137 D42 -0.98342 0.00001 0.00202 0.00032 0.00234 -0.98108 D43 -0.84700 0.00001 -0.00132 0.00046 -0.00086 -0.84786 D44 1.31024 0.00000 -0.00133 0.00027 -0.00106 1.30918 D45 -2.96247 0.00002 -0.00102 0.00036 -0.00066 -2.96313 D46 1.06571 -0.00001 -0.00026 -0.00039 -0.00065 1.06506 D47 -0.88344 0.00001 -0.00006 -0.00038 -0.00044 -0.88388 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-1.541383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069201 1.272243 0.119417 2 6 0 -3.331891 0.903872 0.579153 3 6 0 -4.421867 1.791409 0.484208 4 6 0 -4.223980 3.061828 -0.081857 5 6 0 -2.946072 3.423088 -0.544626 6 6 0 -1.873876 2.538505 -0.444695 7 1 0 -5.764575 1.488496 2.118100 8 1 0 -1.235882 0.575781 0.196867 9 1 0 -3.477998 -0.083374 1.014526 10 6 0 -5.737314 1.338695 1.019006 11 6 0 -5.321019 4.076136 -0.264873 12 1 0 -2.791251 4.406059 -0.989115 13 1 0 -0.889412 2.829602 -0.805821 14 1 0 -5.577255 4.183075 -1.341580 15 16 0 -7.161514 2.229412 0.311018 16 8 0 -6.524885 3.786435 0.444658 17 8 0 -7.260942 1.853887 -1.100516 18 1 0 -5.880437 0.252664 0.851477 19 1 0 -5.038943 5.068738 0.147110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.436728 1.408823 0.000000 4 C 2.808238 2.426836 1.404832 0.000000 5 C 2.415780 2.785352 2.428754 1.406312 0.000000 6 C 1.399927 2.417871 2.813053 2.434852 1.393584 7 H 4.206815 2.937362 2.136405 3.112654 4.333211 8 H 1.088797 2.155700 3.422107 3.897031 3.403193 9 H 2.150262 1.088830 2.164933 3.413333 3.874168 10 C 3.777397 2.483667 1.490423 2.543868 3.818464 11 C 4.310895 3.838263 2.567017 1.505260 2.478932 12 H 3.401618 3.875187 3.415550 2.163975 1.089850 13 H 2.161790 3.404746 3.901315 3.420146 2.156456 14 H 4.786847 4.414074 3.223118 2.162279 2.852339 15 S 5.185030 4.061399 2.779839 3.078372 4.463960 16 O 5.126409 4.303773 2.899031 2.469096 3.730765 17 O 5.364767 4.377358 3.252016 3.423438 4.624880 18 H 4.012601 2.644488 2.151755 3.392103 4.539954 19 H 4.820115 4.521813 3.351911 2.178136 2.750777 6 7 8 9 10 6 C 0.000000 7 H 4.775770 0.000000 8 H 2.161233 5.003324 0.000000 9 H 3.402467 2.986149 2.475912 0.000000 10 C 4.302106 1.109591 4.639056 2.669608 0.000000 11 C 3.778814 3.545586 5.399448 4.726003 3.052086 12 H 2.150750 5.196885 4.300786 4.963991 4.703250 13 H 1.088265 5.840813 2.491011 4.301148 5.390265 14 H 4.150184 4.389217 5.850377 5.306666 3.699795 15 S 5.350304 2.401236 6.153100 4.405926 1.822901 16 O 4.896954 2.942618 6.192193 4.958194 2.634687 17 O 5.469852 3.568209 6.294293 4.747320 2.660684 18 H 4.791415 1.773426 4.701575 2.431299 1.108157 19 H 4.095114 4.150840 5.886630 5.452817 3.893731 11 12 13 14 15 11 C 0.000000 12 H 2.652000 0.000000 13 H 4.635258 2.477056 0.000000 14 H 1.111931 2.817050 4.908645 0.000000 15 S 2.670105 5.052459 6.398970 3.009611 0.000000 16 O 1.427114 4.047180 5.851306 2.060575 1.687447 17 O 3.065940 5.148217 6.452540 2.884100 1.464013 18 H 4.022203 5.493772 5.856413 4.511047 2.416771 19 H 1.111106 2.604279 4.810449 1.813939 3.548795 16 17 18 19 16 O 0.000000 17 O 2.581489 0.000000 18 H 3.615017 2.877497 0.000000 19 H 1.985160 4.102331 4.939515 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 -2.958172 -0.860193 0.128869 2 6 0 -1.718984 -1.443555 -0.127147 3 6 0 -0.559153 -0.652435 -0.244210 4 6 0 -0.662655 0.741159 -0.100206 5 6 0 -1.917708 1.319820 0.159998 6 6 0 -3.059426 0.528669 0.272413 7 1 0 0.801260 -1.538365 -1.632961 8 1 0 -3.846312 -1.483519 0.219151 9 1 0 -1.646328 -2.524574 -0.235181 10 6 0 0.727500 -1.342694 -0.543253 11 6 0 0.512579 1.679014 -0.171348 12 1 0 -1.999692 2.400210 0.277513 13 1 0 -4.025309 0.988009 0.473401 14 1 0 0.744181 2.090648 0.835283 15 16 0 2.201690 -0.385883 -0.059265 16 8 0 1.707681 1.098342 -0.692122 17 8 0 2.224851 -0.318364 1.403007 18 1 0 0.770164 -2.333032 -0.047850 19 1 0 0.330868 2.516213 -0.878905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487342 0.7369506 0.6156429 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 343.1235321229 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000064 -0.000030 Ang= -0.01 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) = -0.780082123877E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.000029423 -0.000031274 0.000026141 2 6 0.000067844 -0.000014953 -0.000011818 3 6 -0.000012339 0.000048633 -0.000022968 4 6 -0.000022598 -0.000026445 0.000015409 5 6 0.000041771 -0.000004217 -0.000004863 6 6 -0.000025996 0.000048032 -0.000015824 7 1 0.000003046 0.000003959 -0.000005207 8 1 0.000004927 0.000003853 -0.000005827 9 1 -0.000008227 -0.000003049 -0.000002348 10 6 -0.000001688 -0.000008238 0.000022903 11 6 0.000014253 0.000021474 -0.000005542 12 1 -0.000007192 -0.000003842 0.000005500 13 1 0.000001448 -0.000006300 0.000005706 14 1 0.000004473 -0.000011176 0.000001824 15 16 0.000000889 0.000041792 -0.000016829 16 8 -0.000025690 -0.000052367 -0.000007566 17 8 0.000003740 0.000005786 0.000024412 18 1 -0.000011775 0.000001591 -0.000002598 19 1 0.000002538 -0.000013260 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067844 RMS 0.000021062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048419 RMS 0.000010660 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= -2.62D-07 DEPred=-1.54D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.74D-03 DXMaxT set to 4.39D-01 ITU= 0 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00285 0.01104 0.01613 0.01754 Eigenvalues --- 0.01984 0.02077 0.02118 0.02121 0.02133 Eigenvalues --- 0.02501 0.04329 0.05353 0.05993 0.06567 Eigenvalues --- 0.07007 0.10091 0.10936 0.11491 0.12058 Eigenvalues --- 0.12695 0.15862 0.16002 0.16003 0.16048 Eigenvalues --- 0.19614 0.21440 0.21997 0.22218 0.22610 Eigenvalues --- 0.23229 0.24603 0.29698 0.32266 0.32765 Eigenvalues --- 0.32912 0.33208 0.34303 0.34887 0.34934 Eigenvalues --- 0.35002 0.35050 0.38073 0.38435 0.42222 Eigenvalues --- 0.43068 0.45282 0.46168 0.46490 0.58307 Eigenvalues --- 0.90854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.31010367D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44361 -0.43705 -0.10553 0.13551 -0.03654 Iteration 1 RMS(Cart)= 0.00040010 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 -0.00010 -0.00002 -0.00012 2.63295 R2 2.64548 0.00003 0.00005 0.00005 0.00010 2.64558 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00001 0.00015 0.00016 2.66245 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65475 -0.00003 -0.00010 -0.00003 -0.00013 2.65462 R7 2.81649 0.00002 -0.00010 0.00011 0.00001 2.81651 R8 2.65754 0.00001 0.00008 0.00001 0.00009 2.65763 R9 2.84453 -0.00001 0.00006 -0.00006 0.00000 2.84453 R10 2.63349 -0.00003 -0.00008 -0.00004 -0.00012 2.63337 R11 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09682 0.00000 -0.00003 -0.00001 -0.00004 2.09679 R14 3.44478 0.00001 0.00011 0.00003 0.00015 3.44493 R15 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09410 R16 2.10124 0.00000 -0.00007 0.00004 -0.00003 2.10122 R17 2.69685 0.00001 0.00004 0.00006 0.00010 2.69695 R18 2.09969 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R19 3.18881 -0.00005 -0.00015 -0.00011 -0.00026 3.18855 R20 2.76658 -0.00003 -0.00005 -0.00001 -0.00005 2.76653 A1 2.09270 0.00000 0.00002 -0.00001 0.00000 2.09270 A2 2.09555 0.00001 0.00002 0.00006 0.00009 2.09564 A3 2.09493 -0.00001 -0.00004 -0.00005 -0.00009 2.09484 A4 2.10870 0.00000 0.00001 -0.00001 -0.00001 2.10869 A5 2.08661 0.00001 0.00007 0.00003 0.00010 2.08671 A6 2.08787 -0.00001 -0.00007 -0.00002 -0.00009 2.08778 A7 2.08046 -0.00001 -0.00001 -0.00002 -0.00003 2.08043 A8 2.05704 0.00001 0.00001 0.00003 0.00004 2.05708 A9 2.14551 -0.00001 -0.00001 -0.00001 -0.00001 2.14550 A10 2.08622 0.00001 0.00003 0.00002 0.00005 2.08626 A11 2.16000 0.00000 0.00009 0.00000 0.00009 2.16009 A12 2.03661 -0.00001 -0.00012 -0.00002 -0.00014 2.03647 A13 2.10886 0.00000 -0.00003 0.00001 -0.00003 2.10884 A14 2.08862 -0.00001 -0.00001 -0.00005 -0.00006 2.08855 A15 2.08570 0.00001 0.00004 0.00005 0.00009 2.08579 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09657 -0.00001 -0.00003 -0.00006 -0.00009 2.09647 A18 2.09718 0.00001 0.00004 0.00004 0.00008 2.09726 A19 1.91358 -0.00001 -0.00002 -0.00001 -0.00003 1.91354 A20 1.98425 0.00000 -0.00002 0.00002 0.00000 1.98425 A21 1.93631 0.00001 0.00005 0.00007 0.00011 1.93642 A22 1.87502 0.00000 0.00002 -0.00002 0.00000 1.87501 A23 1.85343 0.00000 0.00012 0.00000 0.00012 1.85355 A24 1.89573 -0.00001 -0.00013 -0.00006 -0.00019 1.89555 A25 1.92889 -0.00001 -0.00004 -0.00004 -0.00009 1.92880 A26 2.00155 0.00000 -0.00002 -0.00001 -0.00003 2.00152 A27 1.95182 -0.00001 -0.00002 -0.00004 -0.00006 1.95176 A28 1.88237 0.00000 -0.00009 0.00009 0.00000 1.88237 A29 1.90882 0.00001 0.00019 0.00001 0.00019 1.90902 A30 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A31 1.69647 0.00000 0.00015 0.00000 0.00014 1.69661 A32 1.87779 -0.00001 -0.00011 -0.00003 -0.00014 1.87764 A33 1.91629 0.00000 0.00004 0.00005 0.00009 1.91638 A34 2.05577 0.00001 0.00005 0.00011 0.00017 2.05594 D1 0.00025 0.00000 0.00002 0.00001 0.00002 0.00027 D2 3.13880 0.00000 0.00002 -0.00003 -0.00001 3.13879 D3 -3.13925 0.00000 0.00000 0.00005 0.00004 -3.13921 D4 -0.00069 0.00000 0.00000 0.00001 0.00001 -0.00068 D5 -0.00162 0.00000 -0.00012 -0.00004 -0.00016 -0.00177 D6 -3.14054 0.00000 -0.00012 -0.00002 -0.00015 -3.14068 D7 3.13788 0.00000 -0.00010 -0.00008 -0.00018 3.13771 D8 -0.00104 0.00000 -0.00011 -0.00006 -0.00017 -0.00120 D9 -0.00052 0.00000 0.00016 0.00008 0.00024 -0.00028 D10 -3.12259 0.00001 0.00027 0.00016 0.00043 -3.12216 D11 -3.13907 0.00000 0.00016 0.00011 0.00027 -3.13880 D12 0.02204 0.00001 0.00027 0.00020 0.00046 0.02250 D13 0.00214 -0.00001 -0.00024 -0.00012 -0.00036 0.00178 D14 3.11406 -0.00001 -0.00038 -0.00018 -0.00056 3.11350 D15 3.12317 -0.00001 -0.00035 -0.00022 -0.00056 3.12261 D16 -0.04809 -0.00001 -0.00049 -0.00027 -0.00076 -0.04886 D17 1.42647 0.00000 0.00010 0.00003 0.00013 1.42660 D18 -2.75782 0.00000 0.00009 0.00001 0.00010 -2.75772 D19 -0.61517 -0.00001 -0.00007 0.00000 -0.00006 -0.61523 D20 -1.69483 0.00000 0.00020 0.00013 0.00033 -1.69449 D21 0.40407 0.00000 0.00020 0.00011 0.00030 0.40437 D22 2.54673 0.00000 0.00004 0.00010 0.00014 2.54687 D23 -0.00355 0.00000 0.00014 0.00009 0.00023 -0.00332 D24 3.13580 0.00000 0.00021 -0.00003 0.00019 3.13598 D25 -3.11754 0.00000 0.00027 0.00014 0.00041 -3.11713 D26 0.02181 0.00000 0.00034 0.00003 0.00037 0.02218 D27 -1.89755 0.00000 0.00047 0.00010 0.00057 -1.89699 D28 0.23444 0.00000 0.00030 0.00017 0.00047 0.23491 D29 2.25464 0.00000 0.00027 0.00015 0.00042 2.25506 D30 1.21515 0.00000 0.00033 0.00004 0.00037 1.21552 D31 -2.93605 0.00000 0.00016 0.00012 0.00028 -2.93576 D32 -0.91585 0.00000 0.00013 0.00009 0.00023 -0.91562 D33 0.00328 0.00000 0.00004 -0.00001 0.00003 0.00332 D34 -3.14098 0.00000 0.00005 -0.00003 0.00002 -3.14096 D35 -3.13607 0.00000 -0.00003 0.00011 0.00007 -3.13599 D36 0.00285 0.00000 -0.00003 0.00009 0.00006 0.00292 D37 -0.79658 0.00000 0.00011 0.00010 0.00021 -0.79637 D38 1.18371 0.00000 0.00018 0.00014 0.00033 1.18404 D39 1.32394 0.00000 0.00008 0.00008 0.00016 1.32411 D40 -2.97895 0.00000 0.00015 0.00013 0.00028 -2.97867 D41 -2.96137 0.00000 0.00017 0.00004 0.00021 -2.96116 D42 -0.98108 0.00000 0.00024 0.00009 0.00032 -0.98075 D43 -0.84786 0.00000 0.00012 -0.00001 0.00012 -0.84774 D44 1.30918 -0.00001 -0.00002 0.00000 -0.00002 1.30916 D45 -2.96313 0.00000 0.00016 0.00004 0.00020 -2.96293 D46 1.06506 -0.00001 -0.00029 -0.00013 -0.00041 1.06464 D47 -0.88388 0.00000 -0.00024 -0.00011 -0.00035 -0.88423 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001330 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-4.180402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9028 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0663 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0308 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5541 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6262 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8598 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9287 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5314 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.759 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6892 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8289 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.502 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1245 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1597 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6398 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6894 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9423 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4305 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1937 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.6175 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5171 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6804 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8311 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.852 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3674 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.1901 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2006 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5892 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7952 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7871 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0143 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8402 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0926 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9394 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7874 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0594 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0298 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9114 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2628 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1225 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4225 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9445 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7556 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7305 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0116 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2465 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1064 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1515 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9167 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2035 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6678 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6216 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2497 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7217 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4324 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.1812 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6227 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2232 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4743 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1882 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.965 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6834 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1634 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6404 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.8217 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8563 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6815 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -169.6738 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) -56.2116 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5787 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 75.0105 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) -169.7748 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0232 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069201 1.272243 0.119417 2 6 0 -3.331891 0.903872 0.579153 3 6 0 -4.421867 1.791409 0.484208 4 6 0 -4.223980 3.061828 -0.081857 5 6 0 -2.946072 3.423088 -0.544626 6 6 0 -1.873876 2.538505 -0.444695 7 1 0 -5.764575 1.488496 2.118100 8 1 0 -1.235882 0.575781 0.196867 9 1 0 -3.477998 -0.083374 1.014526 10 6 0 -5.737314 1.338695 1.019006 11 6 0 -5.321019 4.076136 -0.264873 12 1 0 -2.791251 4.406059 -0.989115 13 1 0 -0.889412 2.829602 -0.805821 14 1 0 -5.577255 4.183075 -1.341580 15 16 0 -7.161514 2.229412 0.311018 16 8 0 -6.524885 3.786435 0.444658 17 8 0 -7.260942 1.853887 -1.100516 18 1 0 -5.880437 0.252664 0.851477 19 1 0 -5.038943 5.068738 0.147110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.436728 1.408823 0.000000 4 C 2.808238 2.426836 1.404832 0.000000 5 C 2.415780 2.785352 2.428754 1.406312 0.000000 6 C 1.399927 2.417871 2.813053 2.434852 1.393584 7 H 4.206815 2.937362 2.136405 3.112654 4.333211 8 H 1.088797 2.155700 3.422107 3.897031 3.403193 9 H 2.150262 1.088830 2.164933 3.413333 3.874168 10 C 3.777397 2.483667 1.490423 2.543868 3.818464 11 C 4.310895 3.838263 2.567017 1.505260 2.478932 12 H 3.401618 3.875187 3.415550 2.163975 1.089850 13 H 2.161790 3.404746 3.901315 3.420146 2.156456 14 H 4.786847 4.414074 3.223118 2.162279 2.852339 15 S 5.185030 4.061399 2.779839 3.078372 4.463960 16 O 5.126409 4.303773 2.899031 2.469096 3.730765 17 O 5.364767 4.377358 3.252016 3.423438 4.624880 18 H 4.012601 2.644488 2.151755 3.392103 4.539954 19 H 4.820115 4.521813 3.351911 2.178136 2.750777 6 7 8 9 10 6 C 0.000000 7 H 4.775770 0.000000 8 H 2.161233 5.003324 0.000000 9 H 3.402467 2.986149 2.475912 0.000000 10 C 4.302106 1.109591 4.639056 2.669608 0.000000 11 C 3.778814 3.545586 5.399448 4.726003 3.052086 12 H 2.150750 5.196885 4.300786 4.963991 4.703250 13 H 1.088265 5.840813 2.491011 4.301148 5.390265 14 H 4.150184 4.389217 5.850377 5.306666 3.699795 15 S 5.350304 2.401236 6.153100 4.405926 1.822901 16 O 4.896954 2.942618 6.192193 4.958194 2.634687 17 O 5.469852 3.568209 6.294293 4.747320 2.660684 18 H 4.791415 1.773426 4.701575 2.431299 1.108157 19 H 4.095114 4.150840 5.886630 5.452817 3.893731 11 12 13 14 15 11 C 0.000000 12 H 2.652000 0.000000 13 H 4.635258 2.477056 0.000000 14 H 1.111931 2.817050 4.908645 0.000000 15 S 2.670105 5.052459 6.398970 3.009611 0.000000 16 O 1.427114 4.047180 5.851306 2.060575 1.687447 17 O 3.065940 5.148217 6.452540 2.884100 1.464013 18 H 4.022203 5.493772 5.856413 4.511047 2.416771 19 H 1.111106 2.604279 4.810449 1.813939 3.548795 16 17 18 19 16 O 0.000000 17 O 2.581489 0.000000 18 H 3.615017 2.877497 0.000000 19 H 1.985160 4.102331 4.939515 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 -2.958172 -0.860193 0.128869 2 6 0 -1.718984 -1.443555 -0.127147 3 6 0 -0.559153 -0.652435 -0.244210 4 6 0 -0.662655 0.741159 -0.100206 5 6 0 -1.917708 1.319820 0.159998 6 6 0 -3.059426 0.528669 0.272413 7 1 0 0.801260 -1.538365 -1.632961 8 1 0 -3.846312 -1.483519 0.219151 9 1 0 -1.646328 -2.524574 -0.235181 10 6 0 0.727500 -1.342694 -0.543253 11 6 0 0.512579 1.679014 -0.171348 12 1 0 -1.999692 2.400210 0.277513 13 1 0 -4.025309 0.988009 0.473401 14 1 0 0.744181 2.090648 0.835283 15 16 0 2.201690 -0.385883 -0.059265 16 8 0 1.707681 1.098342 -0.692122 17 8 0 2.224851 -0.318364 1.403007 18 1 0 0.770164 -2.333032 -0.047850 19 1 0 0.330868 2.516213 -0.878905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487342 0.7369506 0.6156429 ********************************************************************** 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 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16873 -0.08312 0.39496 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01119 0.00359 -0.01931 -0.00331 5 2 C 1S 0.05640 0.33993 -0.14654 0.22388 0.23066 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14619 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02597 0.02453 9 3 C 1S 0.15954 0.36007 -0.04326 0.37756 -0.14109 10 1PX 0.05298 -0.10719 0.06752 0.08012 -0.09554 11 1PY 0.01736 0.05701 0.05008 -0.14392 -0.13097 12 1PZ 0.00123 0.01813 -0.01157 -0.03327 0.00313 13 4 C 1S 0.13479 0.37694 0.08391 -0.08714 -0.40046 14 1PX 0.04686 -0.08876 0.12518 0.08308 -0.03689 15 1PY -0.02768 -0.06023 0.06364 -0.18453 -0.07270 16 1PZ -0.00421 0.00775 -0.01766 -0.03347 -0.00507 17 5 C 1S 0.04280 0.35049 -0.06844 -0.31485 -0.17530 18 1PX 0.02222 0.02264 0.05804 0.03071 -0.18251 19 1PY -0.01753 -0.12442 0.04705 0.02038 -0.03975 20 1PZ -0.00427 -0.01582 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33002 -0.15136 -0.27943 0.21814 22 1PX 0.01520 0.11703 -0.02937 -0.05482 -0.04730 23 1PY -0.00478 -0.05083 0.03495 -0.03725 -0.14182 24 1PZ -0.00273 -0.02397 0.00791 0.00547 -0.00563 25 7 H 1S 0.07418 0.03835 0.00243 0.19830 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03074 0.16653 27 9 H 1S 0.01987 0.09969 -0.04913 0.11593 0.09273 28 10 C 1S 0.22078 0.08681 -0.01498 0.45342 -0.10451 29 1PX 0.04333 -0.08734 -0.00319 -0.09112 0.03329 30 1PY 0.07361 0.02218 0.02649 0.01804 -0.02467 31 1PZ 0.04483 -0.00092 -0.02278 0.00232 -0.01043 32 11 C 1S 0.15981 0.14886 0.36714 -0.17337 -0.25608 33 1PX 0.05353 -0.05721 0.13873 0.00995 0.20527 34 1PY -0.07905 -0.04146 -0.08330 -0.02402 -0.00152 35 1PZ -0.00713 -0.00310 -0.06324 -0.00164 -0.04568 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08983 38 14 H 1S 0.06371 0.05318 0.13148 -0.08097 -0.11100 39 15 S 1S 0.57488 -0.13888 -0.09916 0.05086 0.06381 40 1PX -0.13588 -0.02080 -0.06345 -0.10844 0.00649 41 1PY 0.07377 -0.00683 0.12797 -0.07544 0.11854 42 1PZ 0.20559 -0.10462 -0.20838 -0.14425 -0.06386 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01468 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00293 0.00010 -0.01009 -0.00019 -0.01586 46 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01815 47 1D-2 -0.00048 -0.00047 -0.01509 0.01484 -0.01171 48 16 O 1S 0.31763 0.03101 0.63197 -0.07076 0.41986 49 1PX -0.04868 -0.05268 -0.17329 0.04223 0.06525 50 1PY -0.10235 0.02504 0.02521 -0.06977 -0.07053 51 1PZ 0.11091 -0.00212 0.09460 -0.03231 0.02651 52 17 O 1S 0.47692 -0.21009 -0.35813 -0.24804 -0.06451 53 1PX -0.03146 -0.00185 -0.00817 -0.01974 0.00555 54 1PY -0.00275 0.00499 0.03227 -0.01372 0.02037 55 1PZ -0.27575 0.09664 0.13302 0.05798 0.00456 56 18 H 1S 0.08060 0.03208 -0.02510 0.19627 -0.03722 57 19 H 1S 0.04353 0.05947 0.13822 -0.08628 -0.11709 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70603 1 1 C 1S 0.15409 0.27751 0.24149 -0.07825 0.20995 2 1PX 0.10784 -0.12863 -0.00815 0.17036 -0.08506 3 1PY -0.17455 0.04807 -0.11571 -0.22937 -0.11944 4 1PZ -0.03361 0.02526 -0.00836 -0.04840 -0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33025 -0.15381 6 1PX -0.04390 -0.14611 -0.23185 -0.05529 -0.21924 7 1PY 0.00384 -0.06533 0.01938 -0.17907 -0.00439 8 1PZ 0.00775 0.01800 0.04309 -0.00653 0.02358 9 3 C 1S 0.09533 -0.20254 -0.15158 -0.24702 -0.13559 10 1PX -0.15679 0.17946 -0.01735 -0.10861 0.12456 11 1PY -0.02402 -0.10228 0.20921 -0.26026 0.11073 12 1PZ 0.02592 -0.03977 0.03572 -0.00277 -0.04637 13 4 C 1S 0.03937 -0.16123 0.23354 -0.15100 0.17307 14 1PX 0.12418 0.18615 0.04460 -0.16047 -0.14670 15 1PY -0.01206 0.16721 0.06152 0.30387 0.07639 16 1PZ -0.02034 -0.01277 0.01565 0.05692 -0.00944 17 5 C 1S -0.30929 -0.14324 -0.11102 0.32576 0.10958 18 1PX 0.13416 -0.09435 0.22512 0.03825 0.24274 19 1PY 0.01746 0.04457 -0.01655 0.17713 0.00783 20 1PZ -0.01982 0.02019 -0.03312 0.01076 -0.05333 21 6 C 1S -0.30404 0.20392 -0.19999 -0.18955 -0.19937 22 1PX -0.04540 -0.12798 -0.01359 0.14634 0.07438 23 1PY -0.14218 -0.12146 -0.18579 0.18242 -0.14809 24 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03114 25 7 H 1S -0.13195 0.16033 -0.07210 0.05888 0.19161 26 8 H 1S 0.07436 0.17060 0.14999 -0.04162 0.18232 27 9 H 1S 0.15438 -0.00733 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26765 0.31425 -0.13775 0.06767 0.23356 29 1PX -0.10372 0.08409 0.19904 0.10284 0.03269 30 1PY -0.01931 -0.06455 0.11165 -0.13230 -0.14144 31 1PZ 0.02038 -0.02004 0.01182 -0.01811 -0.11072 32 11 C 1S 0.26714 0.36165 0.00274 0.05395 -0.19460 33 1PX 0.02463 -0.00775 -0.20661 -0.02027 -0.03700 34 1PY 0.02919 0.09684 -0.06650 0.12563 -0.10103 35 1PZ -0.01281 0.00909 0.09359 0.02364 -0.12222 36 12 H 1S -0.13636 -0.03101 -0.07234 0.25042 0.03920 37 13 H 1S -0.14872 0.12888 -0.12966 -0.11675 -0.17515 38 14 H 1S 0.11729 0.17861 0.01140 0.06193 -0.18258 39 15 S 1S -0.23118 0.01715 0.36662 0.12662 -0.27004 40 1PX 0.10938 -0.07919 -0.05867 0.00424 -0.01587 41 1PY 0.01014 -0.18422 0.05594 -0.02317 -0.07834 42 1PZ 0.17819 -0.00177 -0.13375 -0.03989 -0.01463 43 1D 0 0.03622 -0.00861 -0.02630 -0.00559 0.00675 44 1D+1 -0.01158 0.00263 0.00682 0.00200 0.00783 45 1D-1 0.01086 0.02525 -0.01423 -0.00083 -0.00016 46 1D+2 0.00789 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02356 -0.00515 0.00659 0.01474 48 16 O 1S -0.05571 -0.26179 -0.17251 0.02041 0.22707 49 1PX -0.13407 -0.17676 0.12971 0.05775 0.00498 50 1PY 0.18879 0.14538 -0.27954 -0.01300 0.07394 51 1PZ 0.02173 0.01933 0.03769 0.00465 -0.16491 52 17 O 1S 0.29073 -0.06046 -0.34085 -0.09744 0.30251 53 1PX 0.02055 -0.02327 -0.01832 0.00440 0.00851 54 1PY 0.00571 -0.03951 0.01436 -0.01010 -0.03445 55 1PZ -0.00462 0.00242 -0.09486 -0.03718 0.17972 56 18 H 1S -0.10372 0.16854 -0.11294 0.09996 0.15517 57 19 H 1S 0.12790 0.19482 -0.03876 0.07553 -0.08694 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 1 1 C 1S -0.03272 0.00297 0.07411 -0.14149 -0.09304 2 1PX 0.24329 0.02479 0.11889 0.30339 -0.07632 3 1PY 0.12541 0.26022 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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 1.70471 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70568 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32686 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 0.80711 57 19 H 1S 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10918 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03065 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99290 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16918 31 1PZ 1.19149 32 11 C 1S 1.09745 33 1PX 0.82947 34 1PY 0.99117 35 1PZ 1.10137 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 S 1S 1.83092 40 1PX 1.04366 41 1PY 0.76794 42 1PZ 0.78720 43 1D 0 0.08238 44 1D+1 0.10891 45 1D-1 0.10137 46 1D+2 0.02246 47 1D-2 0.03926 48 16 O 1S 1.86816 49 1PX 1.47885 50 1PY 1.52054 51 1PZ 1.70471 52 17 O 1S 1.88526 53 1PX 1.77378 54 1PY 1.70568 55 1PZ 1.32686 56 18 H 1S 0.80711 57 19 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201272 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 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 0.805151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606982 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019457 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852900 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784100 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572255 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807106 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 0.844771 Mulliken charges: 1 1 C -0.119033 2 C -0.201272 3 C 0.103061 4 C -0.092778 5 C -0.142161 6 C -0.158011 7 H 0.194849 8 H 0.145596 9 H 0.152067 10 C -0.606982 11 C -0.019457 12 H 0.147643 13 H 0.149182 14 H 0.147100 15 S 1.215900 16 O -0.572255 17 O -0.691571 18 H 0.192894 19 H 0.155229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049205 3 C 0.103061 4 C -0.092778 5 C 0.005482 6 C -0.008829 10 C -0.219238 11 C 0.282872 15 S 1.215900 16 O -0.572255 17 O -0.691571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= -0.9258 Z= -2.6657 Tot= 3.1688 N-N= 3.431235321229D+02 E-N=-6.145780404147D+02 KE=-3.440774500274D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938728 2 O -1.103572 -1.088993 3 O -1.065819 -0.917326 4 O -1.003197 -0.996265 5 O -0.980780 -0.942762 6 O -0.920398 -0.884435 7 O -0.861074 -0.837730 8 O -0.810161 -0.726952 9 O -0.785168 -0.775381 10 O -0.706035 -0.673630 11 O -0.649437 -0.581847 12 O -0.616398 -0.549612 13 O -0.590187 -0.545539 14 O -0.587721 -0.554558 15 O -0.572359 -0.572024 16 O -0.545473 -0.494902 17 O -0.535338 -0.463320 18 O -0.526530 -0.505356 19 O -0.515153 -0.451745 20 O -0.487801 -0.437029 21 O -0.474586 -0.430468 22 O -0.468028 -0.415045 23 O -0.450899 -0.407577 24 O -0.445703 -0.378385 25 O -0.409659 -0.292062 26 O -0.396664 -0.290039 27 O -0.359014 -0.392925 28 O -0.348011 -0.387038 29 O -0.328897 -0.272198 30 V 0.004052 -0.286038 31 V 0.005498 -0.279947 32 V 0.010263 -0.112235 33 V 0.026750 -0.144387 34 V 0.049455 -0.127079 35 V 0.090081 -0.244029 36 V 0.111623 -0.130452 37 V 0.123303 -0.211529 38 V 0.137217 -0.203379 39 V 0.161652 -0.226204 40 V 0.170558 -0.208464 41 V 0.174440 -0.172412 42 V 0.178261 -0.223390 43 V 0.180076 -0.225967 44 V 0.185536 -0.201725 45 V 0.192957 -0.249408 46 V 0.200423 -0.249358 47 V 0.202212 -0.236844 48 V 0.206757 -0.196427 49 V 0.209259 -0.238102 50 V 0.210851 -0.180681 51 V 0.216931 -0.144747 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226303 -0.190809 55 V 0.228729 -0.122990 56 V 0.233968 -0.106301 57 V 0.266744 -0.032241 Total kinetic energy from orbitals=-3.440774500274D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||exo_irc_rpod_opt||0,1|C,-2.0692008955,1.2722425756,0.1194168 914|C,-3.3318913316,0.9038719867,0.5791530549|C,-4.4218665022,1.791408 8032,0.4842076694|C,-4.2239800553,3.0618284278,-0.08185679|C,-2.946072 0965,3.4230878545,-0.5446262156|C,-1.8738763391,2.5385052597,-0.444694 9618|H,-5.7645753668,1.4884962883,2.1181000198|H,-1.2358815107,0.57578 06911,0.1968668487|H,-3.4779984446,-0.083374146,1.0145255726|C,-5.7373 139291,1.3386952234,1.0190058865|C,-5.3210190114,4.0761355745,-0.26487 31791|H,-2.7912506322,4.4060593142,-0.9891146814|H,-0.8894115632,2.829 6022592,-0.8058208531|H,-5.5772546961,4.1830753697,-1.3415795801|S,-7. 1615136401,2.2294116104,0.3110183116|O,-6.524884798,3.7864350589,0.444 6580962|O,-7.2609424428,1.8538871757,-1.1005162249|H,-5.8804366454,0.2 526644619,0.8514765825|H,-5.0389430093,5.0687380113,0.1471095526||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=7.745e-009|RMSF=2.10 6e-005|Dipole=0.5962552,-0.0784988,1.0920666|PG=C01 [X(C8H8O2S1)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:05:28 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.chk" ---------------- exo_irc_rpod_opt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0692008955,1.2722425756,0.1194168914 C,0,-3.3318913316,0.9038719867,0.5791530549 C,0,-4.4218665022,1.7914088032,0.4842076694 C,0,-4.2239800553,3.0618284278,-0.08185679 C,0,-2.9460720965,3.4230878545,-0.5446262156 C,0,-1.8738763391,2.5385052597,-0.4446949618 H,0,-5.7645753668,1.4884962883,2.1181000198 H,0,-1.2358815107,0.5757806911,0.1968668487 H,0,-3.4779984446,-0.083374146,1.0145255726 C,0,-5.7373139291,1.3386952234,1.0190058865 C,0,-5.3210190114,4.0761355745,-0.2648731791 H,0,-2.7912506322,4.4060593142,-0.9891146814 H,0,-0.8894115632,2.8296022592,-0.8058208531 H,0,-5.5772546961,4.1830753697,-1.3415795801 S,0,-7.1615136401,2.2294116104,0.3110183116 O,0,-6.524884798,3.7864350589,0.4446580962 O,0,-7.2609424428,1.8538871757,-1.1005162249 H,0,-5.8804366454,0.2526644619,0.8514765825 H,0,-5.0389430093,5.0687380113,0.1471095526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9028 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0663 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0308 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5541 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6262 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2015 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8598 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9287 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5314 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.759 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6892 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8289 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.502 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1245 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1597 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6398 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6894 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9423 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4305 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1937 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.6175 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5171 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6804 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.8311 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.852 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3674 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 102.1901 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2006 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5892 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7952 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7871 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0143 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8402 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0926 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9394 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7874 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0594 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0298 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9114 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8556 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2628 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1225 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4225 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9445 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7556 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7305 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0116 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -35.2465 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1064 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1515 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 145.9167 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2035 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6678 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6216 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2497 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.7217 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4324 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 129.1812 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6227 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.2232 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -52.4743 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1882 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.965 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6834 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1634 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6404 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.8217 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.8563 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -170.6815 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -169.6738 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) -56.2116 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.5787 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 75.0105 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) -169.7748 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0232 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6427 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 -2.069201 1.272243 0.119417 2 6 0 -3.331891 0.903872 0.579153 3 6 0 -4.421867 1.791409 0.484208 4 6 0 -4.223980 3.061828 -0.081857 5 6 0 -2.946072 3.423088 -0.544626 6 6 0 -1.873876 2.538505 -0.444695 7 1 0 -5.764575 1.488496 2.118100 8 1 0 -1.235882 0.575781 0.196867 9 1 0 -3.477998 -0.083374 1.014526 10 6 0 -5.737314 1.338695 1.019006 11 6 0 -5.321019 4.076136 -0.264873 12 1 0 -2.791251 4.406059 -0.989115 13 1 0 -0.889412 2.829602 -0.805821 14 1 0 -5.577255 4.183075 -1.341580 15 16 0 -7.161514 2.229412 0.311018 16 8 0 -6.524885 3.786435 0.444658 17 8 0 -7.260942 1.853887 -1.100516 18 1 0 -5.880437 0.252664 0.851477 19 1 0 -5.038943 5.068738 0.147110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.436728 1.408823 0.000000 4 C 2.808238 2.426836 1.404832 0.000000 5 C 2.415780 2.785352 2.428754 1.406312 0.000000 6 C 1.399927 2.417871 2.813053 2.434852 1.393584 7 H 4.206815 2.937362 2.136405 3.112654 4.333211 8 H 1.088797 2.155700 3.422107 3.897031 3.403193 9 H 2.150262 1.088830 2.164933 3.413333 3.874168 10 C 3.777397 2.483667 1.490423 2.543868 3.818464 11 C 4.310895 3.838263 2.567017 1.505260 2.478932 12 H 3.401618 3.875187 3.415550 2.163975 1.089850 13 H 2.161790 3.404746 3.901315 3.420146 2.156456 14 H 4.786847 4.414074 3.223118 2.162279 2.852339 15 S 5.185030 4.061399 2.779839 3.078372 4.463960 16 O 5.126409 4.303773 2.899031 2.469096 3.730765 17 O 5.364767 4.377358 3.252016 3.423438 4.624880 18 H 4.012601 2.644488 2.151755 3.392103 4.539954 19 H 4.820115 4.521813 3.351911 2.178136 2.750777 6 7 8 9 10 6 C 0.000000 7 H 4.775770 0.000000 8 H 2.161233 5.003324 0.000000 9 H 3.402467 2.986149 2.475912 0.000000 10 C 4.302106 1.109591 4.639056 2.669608 0.000000 11 C 3.778814 3.545586 5.399448 4.726003 3.052086 12 H 2.150750 5.196885 4.300786 4.963991 4.703250 13 H 1.088265 5.840813 2.491011 4.301148 5.390265 14 H 4.150184 4.389217 5.850377 5.306666 3.699795 15 S 5.350304 2.401236 6.153100 4.405926 1.822901 16 O 4.896954 2.942618 6.192193 4.958194 2.634687 17 O 5.469852 3.568209 6.294293 4.747320 2.660684 18 H 4.791415 1.773426 4.701575 2.431299 1.108157 19 H 4.095114 4.150840 5.886630 5.452817 3.893731 11 12 13 14 15 11 C 0.000000 12 H 2.652000 0.000000 13 H 4.635258 2.477056 0.000000 14 H 1.111931 2.817050 4.908645 0.000000 15 S 2.670105 5.052459 6.398970 3.009611 0.000000 16 O 1.427114 4.047180 5.851306 2.060575 1.687447 17 O 3.065940 5.148217 6.452540 2.884100 1.464013 18 H 4.022203 5.493772 5.856413 4.511047 2.416771 19 H 1.111106 2.604279 4.810449 1.813939 3.548795 16 17 18 19 16 O 0.000000 17 O 2.581489 0.000000 18 H 3.615017 2.877497 0.000000 19 H 1.985160 4.102331 4.939515 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 -2.958172 -0.860193 0.128869 2 6 0 -1.718984 -1.443555 -0.127147 3 6 0 -0.559153 -0.652435 -0.244210 4 6 0 -0.662655 0.741159 -0.100206 5 6 0 -1.917708 1.319820 0.159998 6 6 0 -3.059426 0.528669 0.272413 7 1 0 0.801260 -1.538365 -1.632961 8 1 0 -3.846312 -1.483519 0.219151 9 1 0 -1.646328 -2.524574 -0.235181 10 6 0 0.727500 -1.342694 -0.543253 11 6 0 0.512579 1.679014 -0.171348 12 1 0 -1.999692 2.400210 0.277513 13 1 0 -4.025309 0.988009 0.473401 14 1 0 0.744181 2.090648 0.835283 15 16 0 2.201690 -0.385883 -0.059265 16 8 0 1.707681 1.098342 -0.692122 17 8 0 2.224851 -0.318364 1.403007 18 1 0 0.770164 -2.333032 -0.047850 19 1 0 0.330868 2.516213 -0.878905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487342 0.7369506 0.6156429 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590134346453 -1.625529738945 0.243527635646 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 -3.248408977471 -2.727923289809 -0.240273767488 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 -1.056646435059 -1.232922946313 -0.461489803653 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 -1.252236783429 1.400588118177 -0.189362319121 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 -3.623943190913 2.494098523502 0.302352952559 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 -5.781476728846 0.999039281384 0.514785414973 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 1.514162845288 -2.907089151846 -3.085848557677 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 -7.268476194206 -2.803444676961 0.414135078127 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 -3.111109733384 -4.770752593952 -0.444426775124 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 1.374775449386 -2.537324106220 -1.026598811762 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 0.968633584041 3.172877560447 -0.323801527601 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 -3.778870155976 4.535738818258 0.524423740812 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 -7.606731265359 1.867067115712 0.894598582864 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 1.406297345514 3.950753007178 1.578456968258 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 4.160590362991 -0.729213748571 -0.111993684790 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 3.227048730283 2.075565565362 -1.307920630320 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 4.204358351357 -0.601620059002 2.651299729553 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 1.455398912445 -4.408790861886 -0.090422498645 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 0.625250357155 4.754953856410 -1.660889017151 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 343.1235321229 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_irc_prod_opt.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) = -0.780082123920E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16873 -0.08312 0.39496 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01119 0.00359 -0.01931 -0.00331 5 2 C 1S 0.05640 0.33993 -0.14654 0.22388 0.23066 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14619 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02597 0.02453 9 3 C 1S 0.15954 0.36007 -0.04326 0.37756 -0.14109 10 1PX 0.05298 -0.10719 0.06752 0.08012 -0.09554 11 1PY 0.01736 0.05701 0.05008 -0.14392 -0.13097 12 1PZ 0.00123 0.01813 -0.01157 -0.03327 0.00313 13 4 C 1S 0.13479 0.37694 0.08391 -0.08714 -0.40046 14 1PX 0.04686 -0.08876 0.12518 0.08308 -0.03689 15 1PY -0.02768 -0.06023 0.06364 -0.18453 -0.07270 16 1PZ -0.00421 0.00775 -0.01766 -0.03347 -0.00507 17 5 C 1S 0.04280 0.35049 -0.06844 -0.31485 -0.17530 18 1PX 0.02222 0.02264 0.05804 0.03071 -0.18251 19 1PY -0.01753 -0.12442 0.04705 0.02038 -0.03975 20 1PZ -0.00427 -0.01582 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33002 -0.15136 -0.27943 0.21814 22 1PX 0.01520 0.11703 -0.02937 -0.05482 -0.04730 23 1PY -0.00478 -0.05083 0.03495 -0.03725 -0.14182 24 1PZ -0.00273 -0.02397 0.00791 0.00547 -0.00563 25 7 H 1S 0.07418 0.03835 0.00243 0.19830 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03074 0.16653 27 9 H 1S 0.01987 0.09969 -0.04913 0.11593 0.09273 28 10 C 1S 0.22078 0.08681 -0.01498 0.45342 -0.10451 29 1PX 0.04333 -0.08734 -0.00319 -0.09112 0.03329 30 1PY 0.07361 0.02218 0.02649 0.01804 -0.02467 31 1PZ 0.04483 -0.00092 -0.02278 0.00232 -0.01043 32 11 C 1S 0.15981 0.14886 0.36714 -0.17337 -0.25608 33 1PX 0.05353 -0.05721 0.13873 0.00995 0.20527 34 1PY -0.07905 -0.04146 -0.08330 -0.02402 -0.00152 35 1PZ -0.00713 -0.00310 -0.06324 -0.00164 -0.04568 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08983 38 14 H 1S 0.06371 0.05318 0.13148 -0.08097 -0.11100 39 15 S 1S 0.57488 -0.13888 -0.09916 0.05086 0.06381 40 1PX -0.13588 -0.02080 -0.06345 -0.10844 0.00649 41 1PY 0.07377 -0.00683 0.12797 -0.07544 0.11854 42 1PZ 0.20559 -0.10462 -0.20838 -0.14425 -0.06386 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01468 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00293 0.00010 -0.01009 -0.00019 -0.01586 46 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01815 47 1D-2 -0.00048 -0.00047 -0.01509 0.01484 -0.01171 48 16 O 1S 0.31763 0.03101 0.63197 -0.07076 0.41986 49 1PX -0.04868 -0.05268 -0.17329 0.04223 0.06525 50 1PY -0.10235 0.02504 0.02521 -0.06977 -0.07053 51 1PZ 0.11091 -0.00212 0.09460 -0.03231 0.02651 52 17 O 1S 0.47692 -0.21009 -0.35813 -0.24804 -0.06451 53 1PX -0.03146 -0.00185 -0.00817 -0.01974 0.00555 54 1PY -0.00275 0.00499 0.03227 -0.01372 0.02037 55 1PZ -0.27575 0.09664 0.13302 0.05798 0.00456 56 18 H 1S 0.08060 0.03208 -0.02510 0.19627 -0.03722 57 19 H 1S 0.04353 0.05947 0.13822 -0.08628 -0.11709 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70603 1 1 C 1S 0.15409 0.27751 0.24149 -0.07825 0.20995 2 1PX 0.10784 -0.12863 -0.00815 0.17036 -0.08506 3 1PY -0.17455 0.04807 -0.11571 -0.22937 -0.11944 4 1PZ -0.03361 0.02526 -0.00836 -0.04840 -0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33025 -0.15381 6 1PX -0.04390 -0.14611 -0.23185 -0.05529 -0.21924 7 1PY 0.00384 -0.06533 0.01938 -0.17907 -0.00439 8 1PZ 0.00775 0.01800 0.04309 -0.00653 0.02358 9 3 C 1S 0.09533 -0.20254 -0.15158 -0.24702 -0.13559 10 1PX -0.15679 0.17946 -0.01735 -0.10861 0.12456 11 1PY -0.02402 -0.10228 0.20921 -0.26026 0.11073 12 1PZ 0.02592 -0.03977 0.03572 -0.00277 -0.04637 13 4 C 1S 0.03937 -0.16123 0.23354 -0.15100 0.17307 14 1PX 0.12418 0.18615 0.04460 -0.16047 -0.14670 15 1PY -0.01206 0.16721 0.06152 0.30387 0.07639 16 1PZ -0.02034 -0.01277 0.01565 0.05692 -0.00944 17 5 C 1S -0.30929 -0.14324 -0.11102 0.32576 0.10958 18 1PX 0.13416 -0.09435 0.22512 0.03825 0.24274 19 1PY 0.01746 0.04457 -0.01655 0.17713 0.00783 20 1PZ -0.01982 0.02019 -0.03312 0.01076 -0.05333 21 6 C 1S -0.30404 0.20392 -0.19999 -0.18955 -0.19937 22 1PX -0.04540 -0.12798 -0.01359 0.14634 0.07438 23 1PY -0.14218 -0.12146 -0.18579 0.18242 -0.14809 24 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03114 25 7 H 1S -0.13195 0.16033 -0.07210 0.05888 0.19161 26 8 H 1S 0.07436 0.17060 0.14999 -0.04162 0.18232 27 9 H 1S 0.15438 -0.00733 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26765 0.31425 -0.13775 0.06767 0.23356 29 1PX -0.10372 0.08409 0.19904 0.10284 0.03269 30 1PY -0.01931 -0.06455 0.11165 -0.13230 -0.14144 31 1PZ 0.02038 -0.02004 0.01182 -0.01811 -0.11072 32 11 C 1S 0.26714 0.36165 0.00274 0.05395 -0.19460 33 1PX 0.02463 -0.00775 -0.20661 -0.02027 -0.03700 34 1PY 0.02919 0.09684 -0.06650 0.12563 -0.10103 35 1PZ -0.01281 0.00909 0.09359 0.02364 -0.12222 36 12 H 1S -0.13636 -0.03101 -0.07234 0.25042 0.03920 37 13 H 1S -0.14872 0.12888 -0.12966 -0.11675 -0.17515 38 14 H 1S 0.11729 0.17861 0.01140 0.06193 -0.18258 39 15 S 1S -0.23118 0.01715 0.36662 0.12662 -0.27004 40 1PX 0.10938 -0.07919 -0.05867 0.00424 -0.01587 41 1PY 0.01014 -0.18422 0.05594 -0.02317 -0.07834 42 1PZ 0.17819 -0.00177 -0.13375 -0.03989 -0.01463 43 1D 0 0.03622 -0.00861 -0.02630 -0.00559 0.00675 44 1D+1 -0.01158 0.00263 0.00682 0.00200 0.00783 45 1D-1 0.01086 0.02525 -0.01423 -0.00083 -0.00016 46 1D+2 0.00789 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02356 -0.00515 0.00659 0.01474 48 16 O 1S -0.05571 -0.26179 -0.17251 0.02041 0.22707 49 1PX -0.13407 -0.17676 0.12971 0.05775 0.00498 50 1PY 0.18879 0.14538 -0.27954 -0.01300 0.07394 51 1PZ 0.02173 0.01933 0.03769 0.00465 -0.16491 52 17 O 1S 0.29073 -0.06046 -0.34085 -0.09744 0.30251 53 1PX 0.02055 -0.02327 -0.01832 0.00440 0.00851 54 1PY 0.00571 -0.03951 0.01436 -0.01010 -0.03445 55 1PZ -0.00462 0.00242 -0.09486 -0.03718 0.17972 56 18 H 1S -0.10372 0.16854 -0.11294 0.09996 0.15517 57 19 H 1S 0.12790 0.19482 -0.03876 0.07553 -0.08694 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 1 1 C 1S -0.03272 0.00297 0.07411 -0.14149 -0.09304 2 1PX 0.24329 0.02479 0.11889 0.30339 -0.07632 3 1PY 0.12541 0.26022 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76794 42 1PZ 0.00000 0.78720 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10891 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10137 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 0.02246 47 1D-2 0.00000 0.03926 48 16 O 1S 0.00000 0.00000 1.86816 49 1PX 0.00000 0.00000 0.00000 1.47885 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52054 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 1.70471 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70568 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32686 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 0.80711 57 19 H 1S 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10918 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03065 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99290 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16918 31 1PZ 1.19149 32 11 C 1S 1.09745 33 1PX 0.82947 34 1PY 0.99117 35 1PZ 1.10137 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 S 1S 1.83092 40 1PX 1.04366 41 1PY 0.76794 42 1PZ 0.78720 43 1D 0 0.08238 44 1D+1 0.10891 45 1D-1 0.10137 46 1D+2 0.02246 47 1D-2 0.03926 48 16 O 1S 1.86816 49 1PX 1.47885 50 1PY 1.52054 51 1PZ 1.70471 52 17 O 1S 1.88526 53 1PX 1.77378 54 1PY 1.70568 55 1PZ 1.32686 56 18 H 1S 0.80711 57 19 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201272 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 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 0.805151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606982 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019457 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852900 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784100 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572255 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807106 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 0.844771 Mulliken charges: 1 1 C -0.119033 2 C -0.201272 3 C 0.103061 4 C -0.092778 5 C -0.142161 6 C -0.158011 7 H 0.194849 8 H 0.145596 9 H 0.152067 10 C -0.606982 11 C -0.019457 12 H 0.147643 13 H 0.149182 14 H 0.147100 15 S 1.215900 16 O -0.572255 17 O -0.691571 18 H 0.192894 19 H 0.155229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049205 3 C 0.103061 4 C -0.092778 5 C 0.005482 6 C -0.008829 10 C -0.219238 11 C 0.282872 15 S 1.215900 16 O -0.572255 17 O -0.691571 APT charges: 1 1 C -0.133475 2 C -0.242745 3 C 0.192382 4 C -0.109752 5 C -0.124430 6 C -0.241832 7 H 0.200803 8 H 0.180702 9 H 0.178505 10 C -0.813864 11 C 0.083830 12 H 0.170479 13 H 0.188373 14 H 0.113383 15 S 1.564290 16 O -0.781101 17 O -0.775138 18 H 0.217872 19 H 0.131734 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047227 2 C -0.064240 3 C 0.192382 4 C -0.109752 5 C 0.046049 6 C -0.053459 10 C -0.395189 11 C 0.328947 15 S 1.564290 16 O -0.781101 17 O -0.775138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= -0.9258 Z= -2.6657 Tot= 3.1688 N-N= 3.431235321229D+02 E-N=-6.145780404060D+02 KE=-3.440774500244D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938728 2 O -1.103572 -1.088993 3 O -1.065819 -0.917326 4 O -1.003197 -0.996265 5 O -0.980780 -0.942762 6 O -0.920398 -0.884435 7 O -0.861074 -0.837730 8 O -0.810161 -0.726952 9 O -0.785168 -0.775381 10 O -0.706035 -0.673630 11 O -0.649437 -0.581847 12 O -0.616398 -0.549612 13 O -0.590187 -0.545539 14 O -0.587721 -0.554558 15 O -0.572359 -0.572024 16 O -0.545473 -0.494902 17 O -0.535338 -0.463320 18 O -0.526530 -0.505356 19 O -0.515153 -0.451745 20 O -0.487801 -0.437029 21 O -0.474586 -0.430468 22 O -0.468028 -0.415045 23 O -0.450899 -0.407577 24 O -0.445703 -0.378385 25 O -0.409659 -0.292062 26 O -0.396664 -0.290039 27 O -0.359014 -0.392925 28 O -0.348011 -0.387038 29 O -0.328897 -0.272198 30 V 0.004052 -0.286038 31 V 0.005498 -0.279947 32 V 0.010263 -0.112235 33 V 0.026750 -0.144387 34 V 0.049455 -0.127079 35 V 0.090081 -0.244029 36 V 0.111623 -0.130452 37 V 0.123303 -0.211529 38 V 0.137217 -0.203379 39 V 0.161652 -0.226204 40 V 0.170558 -0.208464 41 V 0.174440 -0.172412 42 V 0.178261 -0.223390 43 V 0.180076 -0.225967 44 V 0.185536 -0.201725 45 V 0.192957 -0.249408 46 V 0.200423 -0.249358 47 V 0.202212 -0.236844 48 V 0.206757 -0.196427 49 V 0.209259 -0.238102 50 V 0.210851 -0.180681 51 V 0.216931 -0.144747 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226303 -0.190809 55 V 0.228729 -0.122990 56 V 0.233968 -0.106301 57 V 0.266744 -0.032241 Total kinetic energy from orbitals=-3.440774500244D+01 Exact polarizability: 119.837 0.604 102.523 -1.177 0.688 50.101 Approx polarizability: 87.919 -0.831 93.842 -2.996 0.622 44.303 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5226 -0.0871 -0.0850 1.0695 1.5164 2.7110 Low frequencies --- 27.9771 97.2787 141.3690 Diagonal vibrational polarizability: 183.7873730 48.7840050 58.8013287 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 -- 27.9768 97.2786 141.3690 Red. masses -- 4.1162 5.3596 2.9723 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6969 9.0602 11.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 19 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.5554 254.8539 294.4006 Red. masses -- 3.1013 3.3820 7.3365 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3641 3.3192 19.5757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 0.11 -0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 0.16 0.08 -0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 0.08 0.19 0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 -0.06 0.19 0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 -0.12 0.07 -0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 -0.02 -0.07 0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 0.04 -0.01 0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 0.19 -0.16 0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 0.04 0.08 0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 0.03 0.07 0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 -0.24 0.06 -0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 -0.07 -0.19 0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 0.29 -0.16 0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 -0.23 -0.18 -0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 -0.03 -0.28 0.09 18 1 0.07 -0.05 -0.22 0.05 0.08 0.61 -0.06 0.11 0.17 19 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 0.08 0.23 0.21 7 8 9 A A A Frequencies -- 338.9906 393.0240 410.0975 Red. masses -- 5.8847 9.0049 2.4854 Frc consts -- 0.3984 0.8195 0.2463 IR Inten -- 20.3461 26.3270 12.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.09 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 19 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 10 11 12 A A A Frequencies -- 437.0705 454.8363 568.7204 Red. masses -- 6.2563 2.6995 6.2560 Frc consts -- 0.7042 0.3290 1.1922 IR Inten -- 21.6981 1.4222 1.5871 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 19 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 13 14 15 A A A Frequencies -- 613.8871 639.1754 663.1245 Red. masses -- 6.2123 3.4252 5.8092 Frc consts -- 1.3794 0.8245 1.5051 IR Inten -- 36.0334 26.4067 68.0969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 -0.05 -0.02 -0.05 7 1 -0.05 0.07 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 0.17 -0.11 -0.20 19 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 16 17 18 A A A Frequencies -- 746.9880 792.7630 828.0604 Red. masses -- 4.9319 1.2670 4.6014 Frc consts -- 1.6214 0.4691 1.8589 IR Inten -- 22.7645 47.7887 13.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.11 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8585 873.4620 897.5100 Red. masses -- 1.9683 2.7177 1.4063 Frc consts -- 0.8475 1.2216 0.6674 IR Inten -- 41.3055 16.6311 10.1519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 19 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 22 23 24 A A A Frequencies -- 943.8574 971.1748 984.4353 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2842 8.7376 0.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -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 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 19 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 25 26 27 A A A Frequencies -- 1058.0140 1070.2386 1092.8794 Red. masses -- 2.3461 5.3106 1.7039 Frc consts -- 1.5473 3.5839 1.1991 IR Inten -- 95.4958 124.4345 39.7312 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 19 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 28 29 30 A A A Frequencies -- 1114.6139 1151.5143 1155.3778 Red. masses -- 5.7599 1.2212 1.3544 Frc consts -- 4.2161 0.9541 1.0653 IR Inten -- 37.0852 4.8333 4.0828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1162.5056 1204.4353 1235.0026 Red. masses -- 1.3675 1.1580 1.1519 Frc consts -- 1.0888 0.9897 1.0351 IR Inten -- 22.2268 39.4282 44.0376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.26 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6961 1245.3202 1275.7862 Red. masses -- 1.1661 1.2196 1.4370 Frc consts -- 1.0610 1.1143 1.3781 IR Inten -- 19.1476 4.0992 45.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 19 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 37 38 39 A A A Frequencies -- 1282.1368 1304.3051 1347.7605 Red. masses -- 2.0742 1.3128 4.2125 Frc consts -- 2.0090 1.3159 4.5083 IR Inten -- 32.8323 16.5326 1.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 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 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 19 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8882 1535.4409 1645.0304 Red. masses -- 4.6875 4.9087 10.4018 Frc consts -- 6.0321 6.8184 16.5846 IR Inten -- 18.4479 35.5909 0.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 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 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 19 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.5794 2647.9144 2663.4948 Red. masses -- 10.6785 1.0840 1.0861 Frc consts -- 17.0786 4.4781 4.5396 IR Inten -- 16.6996 51.2361 102.2981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 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 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5774 2732.1007 2747.7431 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5752 102.8506 26.3278 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 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 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 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4767 2757.7642 2767.2901 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0947 205.8727 130.6354 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 -0.03 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 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -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 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -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 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 ------------------- - 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 -- 839.908992448.930882931.47399 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14873 0.73695 0.61564 Zero-point vibrational energy 355783.5 (Joules/Mol) 85.03430 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 139.96 203.40 324.52 366.68 (Kelvin) 423.58 487.73 565.47 590.04 628.85 654.41 818.26 883.25 919.63 954.09 1074.75 1140.61 1191.39 1229.95 1256.72 1291.32 1358.00 1397.30 1416.38 1522.24 1539.83 1572.41 1603.68 1656.77 1662.33 1672.58 1732.91 1776.89 1787.96 1791.74 1835.57 1844.71 1876.60 1939.12 2126.35 2209.15 2366.83 2370.50 3809.75 3832.17 3901.35 3930.88 3953.38 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099710 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.888 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137039D-45 -45.863157 -105.603821 Total V=0 0.293320D+17 16.467341 37.917455 Vib (Bot) 0.182111D-59 -59.739665 -137.555661 Vib (Bot) 1 0.740140D+01 0.869314 2.001669 Vib (Bot) 2 0.211078D+01 0.324444 0.747060 Vib (Bot) 3 0.143780D+01 0.157699 0.363114 Vib (Bot) 4 0.874899D+00 -0.058042 -0.133647 Vib (Bot) 5 0.764043D+00 -0.116882 -0.269131 Vib (Bot) 6 0.648001D+00 -0.188425 -0.433864 Vib (Bot) 7 0.548108D+00 -0.261134 -0.601283 Vib (Bot) 8 0.455804D+00 -0.341222 -0.785693 Vib (Bot) 9 0.431383D+00 -0.365136 -0.840758 Vib (Bot) 10 0.396443D+00 -0.401819 -0.925223 Vib (Bot) 11 0.375547D+00 -0.425336 -0.979371 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305788 Vib (Bot) 13 0.239756D+00 -0.620230 -1.428132 Vib (V=0) 0.389793D+03 2.590834 5.965615 Vib (V=0) 1 0.791827D+01 0.898630 2.069172 Vib (V=0) 2 0.266920D+01 0.426381 0.981777 Vib (V=0) 3 0.202226D+01 0.305837 0.704215 Vib (V=0) 4 0.150769D+01 0.178313 0.410582 Vib (V=0) 5 0.141311D+01 0.150175 0.345790 Vib (V=0) 6 0.131848D+01 0.120073 0.276477 Vib (V=0) 7 0.124190D+01 0.094088 0.216646 Vib (V=0) 8 0.117658D+01 0.070620 0.162610 Vib (V=0) 9 0.116037D+01 0.064597 0.148741 Vib (V=0) 10 0.113810D+01 0.056179 0.129357 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879010D+06 5.943994 13.686552 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029423 -0.000031273 0.000026140 2 6 0.000067844 -0.000014953 -0.000011817 3 6 -0.000012339 0.000048632 -0.000022969 4 6 -0.000022599 -0.000026444 0.000015409 5 6 0.000041770 -0.000004217 -0.000004862 6 6 -0.000025995 0.000048032 -0.000015824 7 1 0.000003047 0.000003959 -0.000005207 8 1 0.000004927 0.000003853 -0.000005827 9 1 -0.000008227 -0.000003049 -0.000002348 10 6 -0.000001688 -0.000008237 0.000022902 11 6 0.000014254 0.000021473 -0.000005542 12 1 -0.000007192 -0.000003842 0.000005501 13 1 0.000001448 -0.000006300 0.000005706 14 1 0.000004472 -0.000011176 0.000001824 15 16 0.000000890 0.000041792 -0.000016831 16 8 -0.000025691 -0.000052369 -0.000007566 17 8 0.000003740 0.000005787 0.000024413 18 1 -0.000011775 0.000001591 -0.000002597 19 1 0.000002539 -0.000013260 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067844 RMS 0.000021062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048421 RMS 0.000010660 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25458 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37869 0.40883 Eigenvalues --- 0.48198 0.49693 0.52483 0.53145 0.53979 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051493 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 0.00000 -0.00017 -0.00017 2.63290 R2 2.64548 0.00003 0.00000 0.00017 0.00017 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65475 -0.00003 0.00000 -0.00017 -0.00017 2.65458 R7 2.81649 0.00002 0.00000 0.00003 0.00003 2.81652 R8 2.65754 0.00001 0.00000 0.00014 0.00014 2.65769 R9 2.84453 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R10 2.63349 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R14 3.44478 0.00001 0.00000 0.00012 0.00012 3.44490 R15 2.09411 0.00000 0.00000 -0.00002 -0.00002 2.09409 R16 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10124 R17 2.69685 0.00001 0.00000 0.00005 0.00005 2.69690 R18 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R19 3.18881 -0.00005 0.00000 -0.00033 -0.00033 3.18848 R20 2.76658 -0.00003 0.00000 -0.00005 -0.00005 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09493 -0.00001 0.00000 -0.00014 -0.00014 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08661 0.00001 0.00000 0.00015 0.00015 2.08676 A6 2.08787 -0.00001 0.00000 -0.00013 -0.00013 2.08774 A7 2.08046 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A8 2.05704 0.00001 0.00000 0.00003 0.00003 2.05707 A9 2.14551 -0.00001 0.00000 -0.00003 -0.00003 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.16000 0.00000 0.00000 0.00006 0.00006 2.16006 A12 2.03661 -0.00001 0.00000 -0.00011 -0.00011 2.03651 A13 2.10886 0.00000 0.00000 -0.00004 -0.00004 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08570 0.00001 0.00000 0.00013 0.00013 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09657 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A18 2.09718 0.00001 0.00000 0.00013 0.00013 2.09731 A19 1.91358 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.98425 0.00000 0.00000 -0.00001 -0.00001 1.98425 A21 1.93631 0.00001 0.00000 0.00014 0.00014 1.93645 A22 1.87502 0.00000 0.00000 0.00002 0.00002 1.87503 A23 1.85343 0.00000 0.00000 0.00009 0.00009 1.85352 A24 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A25 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A26 2.00155 0.00000 0.00000 0.00002 0.00002 2.00158 A27 1.95182 -0.00001 0.00000 0.00001 0.00001 1.95183 A28 1.88237 0.00000 0.00000 -0.00004 -0.00004 1.88234 A29 1.90882 0.00001 0.00000 0.00015 0.00015 1.90897 A30 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A31 1.69647 0.00000 0.00000 0.00012 0.00012 1.69659 A32 1.87779 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A33 1.91629 0.00000 0.00000 0.00010 0.00010 1.91639 A34 2.05577 0.00001 0.00000 0.00026 0.00026 2.05603 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.13880 0.00000 0.00000 -0.00003 -0.00003 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00162 0.00000 0.00000 -0.00024 -0.00024 -0.00185 D6 -3.14054 0.00000 0.00000 -0.00025 -0.00025 -3.14078 D7 3.13788 0.00000 0.00000 -0.00026 -0.00026 3.13762 D8 -0.00104 0.00000 0.00000 -0.00027 -0.00027 -0.00131 D9 -0.00052 0.00000 0.00000 0.00038 0.00038 -0.00014 D10 -3.12259 0.00001 0.00000 0.00064 0.00064 -3.12195 D11 -3.13907 0.00000 0.00000 0.00040 0.00040 -3.13867 D12 0.02204 0.00001 0.00000 0.00066 0.00066 0.02270 D13 0.00214 -0.00001 0.00000 -0.00050 -0.00050 0.00164 D14 3.11406 -0.00001 0.00000 -0.00066 -0.00066 3.11340 D15 3.12317 -0.00001 0.00000 -0.00077 -0.00077 3.12240 D16 -0.04809 -0.00001 0.00000 -0.00093 -0.00093 -0.04902 D17 1.42647 0.00000 0.00000 0.00033 0.00033 1.42680 D18 -2.75782 0.00000 0.00000 0.00028 0.00028 -2.75754 D19 -0.61517 -0.00001 0.00000 0.00020 0.00020 -0.61497 D20 -1.69483 0.00000 0.00000 0.00060 0.00060 -1.69423 D21 0.40407 0.00000 0.00000 0.00055 0.00055 0.40462 D22 2.54673 0.00000 0.00000 0.00047 0.00047 2.54719 D23 -0.00355 0.00000 0.00000 0.00025 0.00025 -0.00330 D24 3.13580 0.00000 0.00000 0.00026 0.00026 3.13606 D25 -3.11754 0.00000 0.00000 0.00040 0.00040 -3.11714 D26 0.02181 0.00000 0.00000 0.00041 0.00041 0.02222 D27 -1.89755 0.00000 0.00000 0.00053 0.00053 -1.89702 D28 0.23444 0.00000 0.00000 0.00039 0.00039 0.23483 D29 2.25464 0.00000 0.00000 0.00043 0.00043 2.25507 D30 1.21515 0.00000 0.00000 0.00038 0.00038 1.21553 D31 -2.93605 0.00000 0.00000 0.00024 0.00024 -2.93581 D32 -0.91585 0.00000 0.00000 0.00028 0.00028 -0.91557 D33 0.00328 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14098 0.00000 0.00000 0.00013 0.00013 -3.14086 D35 -3.13607 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00285 0.00000 0.00000 0.00011 0.00011 0.00297 D37 -0.79658 0.00000 0.00000 0.00011 0.00011 -0.79647 D38 1.18371 0.00000 0.00000 0.00024 0.00024 1.18395 D39 1.32394 0.00000 0.00000 0.00000 0.00000 1.32394 D40 -2.97895 0.00000 0.00000 0.00013 0.00013 -2.97883 D41 -2.96137 0.00000 0.00000 0.00004 0.00004 -2.96132 D42 -0.98108 0.00000 0.00000 0.00017 0.00017 -0.98091 D43 -0.84786 0.00000 0.00000 0.00029 0.00029 -0.84757 D44 1.30918 -0.00001 0.00000 0.00010 0.00010 1.30928 D45 -2.96313 0.00000 0.00000 0.00026 0.00026 -2.96287 D46 1.06506 -0.00001 0.00000 -0.00052 -0.00052 1.06454 D47 -0.88388 0.00000 0.00000 -0.00047 -0.00047 -0.88435 Item Value Threshold Converged? 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THOREAU 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 Tue Feb 20 14:05:32 2018.