Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2276. 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 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\p roduct_exo_min.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.85408 -0.83384 0.08403 C -3.88294 -0.1564 1.2574 H -4.82077 0.10117 1.70353 H -4.76913 -1.11114 -0.39628 C -2.50431 -1.20455 -0.55806 H -2.67738 -1.7342 -1.47152 C -2.56596 0.24271 1.94869 H -2.78384 0.76671 2.8558 C -1.70369 -2.09662 0.4088 C -1.75084 -1.02363 2.27048 C -1.02547 -3.44665 0.11043 C -1.11661 -1.42748 3.61445 H -0.05187 -1.45795 3.71587 H -1.7407 -1.6776 4.44683 H 0.04209 -3.51717 0.09485 H -1.62179 -4.31414 -0.08129 S -1.80539 0.73395 -0.60072 O -0.77128 -0.14274 -0.967 O -2.25126 1.43684 0.53033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.54 estimate D2E/DX2 ! ! R8 R(5,17) 2.0611 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(7,19) 1.8806 estimate D2E/DX2 ! ! R12 R(9,10) 2.1493 estimate D2E/DX2 ! ! R13 R(9,11) 1.54 estimate D2E/DX2 ! ! R14 R(10,12) 1.54 estimate D2E/DX2 ! ! R15 R(11,15) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.4043 estimate D2E/DX2 ! ! R20 R(17,19) 1.4043 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,17) 94.5565 estimate D2E/DX2 ! ! A10 A(6,5,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,17) 120.1815 estimate D2E/DX2 ! ! A12 A(9,5,17) 112.4276 estimate D2E/DX2 ! ! A13 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,19) 88.2302 estimate D2E/DX2 ! ! A16 A(8,7,10) 109.4713 estimate D2E/DX2 ! ! A17 A(8,7,19) 111.2543 estimate D2E/DX2 ! ! A18 A(10,7,19) 126.2386 estimate D2E/DX2 ! ! A19 A(5,9,10) 104.077 estimate D2E/DX2 ! ! A20 A(5,9,11) 127.9615 estimate D2E/DX2 ! ! A21 A(10,9,11) 127.9615 estimate D2E/DX2 ! ! A22 A(7,10,9) 103.9539 estimate D2E/DX2 ! ! A23 A(7,10,12) 128.0231 estimate D2E/DX2 ! ! A24 A(9,10,12) 128.0231 estimate D2E/DX2 ! ! A25 A(9,11,15) 120.0 estimate D2E/DX2 ! ! A26 A(9,11,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A29 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A30 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A31 A(5,17,18) 70.6068 estimate D2E/DX2 ! ! A32 A(5,17,19) 110.2683 estimate D2E/DX2 ! ! A33 A(18,17,19) 139.142 estimate D2E/DX2 ! ! A34 A(7,19,17) 110.0446 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 179.8884 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 59.8884 estimate D2E/DX2 ! ! D7 D(2,1,5,17) -55.8408 estimate D2E/DX2 ! ! D8 D(4,1,5,6) -0.1116 estimate D2E/DX2 ! ! D9 D(4,1,5,9) -120.1116 estimate D2E/DX2 ! ! D10 D(4,1,5,17) 124.1592 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 179.9861 estimate D2E/DX2 ! ! D12 D(1,2,7,10) -60.0139 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 68.0386 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -0.0139 estimate D2E/DX2 ! ! D15 D(3,2,7,10) 119.9861 estimate D2E/DX2 ! ! D16 D(3,2,7,19) -111.9614 estimate D2E/DX2 ! ! D17 D(1,5,9,10) -50.505 estimate D2E/DX2 ! ! D18 D(1,5,9,11) 129.495 estimate D2E/DX2 ! ! D19 D(6,5,9,10) -170.505 estimate D2E/DX2 ! ! D20 D(6,5,9,11) 9.495 estimate D2E/DX2 ! ! D21 D(17,5,9,10) 53.2093 estimate D2E/DX2 ! ! D22 D(17,5,9,11) -126.7907 estimate D2E/DX2 ! ! D23 D(1,5,17,18) 171.864 estimate D2E/DX2 ! ! D24 D(1,5,17,19) 35.4154 estimate D2E/DX2 ! ! D25 D(6,5,17,18) -72.4665 estimate D2E/DX2 ! ! D26 D(6,5,17,19) 151.0848 estimate D2E/DX2 ! ! D27 D(9,5,17,18) 58.6202 estimate D2E/DX2 ! ! D28 D(9,5,17,19) -77.8285 estimate D2E/DX2 ! ! D29 D(2,7,10,9) 50.6765 estimate D2E/DX2 ! ! D30 D(2,7,10,12) -129.3235 estimate D2E/DX2 ! ! D31 D(8,7,10,9) 170.6765 estimate D2E/DX2 ! ! D32 D(8,7,10,12) -9.3235 estimate D2E/DX2 ! ! D33 D(19,7,10,9) -51.9453 estimate D2E/DX2 ! ! D34 D(19,7,10,12) 128.0547 estimate D2E/DX2 ! ! D35 D(2,7,19,17) -77.13 estimate D2E/DX2 ! ! D36 D(8,7,19,17) 172.6385 estimate D2E/DX2 ! ! D37 D(10,7,19,17) 35.876 estimate D2E/DX2 ! ! D38 D(5,9,10,7) -0.1043 estimate D2E/DX2 ! ! D39 D(5,9,10,12) 179.8957 estimate D2E/DX2 ! ! D40 D(11,9,10,7) 179.8957 estimate D2E/DX2 ! ! D41 D(11,9,10,12) -0.1043 estimate D2E/DX2 ! ! D42 D(5,9,11,15) 110.5932 estimate D2E/DX2 ! ! D43 D(5,9,11,16) -69.4068 estimate D2E/DX2 ! ! D44 D(10,9,11,15) -69.4068 estimate D2E/DX2 ! ! D45 D(10,9,11,16) 110.5932 estimate D2E/DX2 ! ! D46 D(7,10,12,13) -112.5784 estimate D2E/DX2 ! ! D47 D(7,10,12,14) 67.4216 estimate D2E/DX2 ! ! D48 D(9,10,12,13) 67.4216 estimate D2E/DX2 ! ! D49 D(9,10,12,14) -112.5784 estimate D2E/DX2 ! ! D50 D(5,17,19,7) 26.5552 estimate D2E/DX2 ! ! D51 D(18,17,19,7) -56.8911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854082 -0.833838 0.084031 2 6 0 -3.882943 -0.156397 1.257405 3 1 0 -4.820773 0.101174 1.703534 4 1 0 -4.769125 -1.111143 -0.396279 5 6 0 -2.504307 -1.204547 -0.558062 6 1 0 -2.677379 -1.734199 -1.471525 7 6 0 -2.565964 0.242714 1.948692 8 1 0 -2.783844 0.766714 2.855805 9 6 0 -1.703693 -2.096622 0.408799 10 6 0 -1.750841 -1.023630 2.270477 11 6 0 -1.025468 -3.446654 0.110432 12 6 0 -1.116615 -1.427479 3.614450 13 1 0 -0.051868 -1.457954 3.715867 14 1 0 -1.740698 -1.677600 4.446832 15 1 0 0.042092 -3.517173 0.094847 16 1 0 -1.621793 -4.314144 -0.081290 17 16 0 -1.805385 0.733951 -0.600718 18 8 0 -0.771285 -0.142744 -0.967002 19 8 0 -2.251257 1.436844 0.530328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 2.105120 1.070000 0.000000 4 H 1.070000 2.105120 2.425200 0.000000 5 C 1.540000 2.509019 3.490808 2.272510 0.000000 6 H 2.148263 3.374893 4.247791 2.433055 1.070000 7 C 2.509019 1.540000 2.272510 3.490808 2.895200 8 H 3.374894 2.148263 2.433054 4.247792 3.952024 9 C 2.514810 3.038706 4.027757 3.319065 1.540000 10 C 3.039768 2.514809 3.318296 4.028559 2.932759 11 C 3.850787 4.506274 5.434096 4.441435 2.767832 12 C 4.506661 3.850179 4.439501 5.433862 4.402868 13 H 5.294959 4.734472 5.405814 6.267579 4.934080 14 H 4.920606 4.132278 4.491836 5.740033 5.084864 15 H 4.730811 5.296438 6.271186 5.401667 3.501240 16 H 4.137991 4.918512 5.737081 4.501571 3.267375 17 S 2.669082 2.926018 3.847408 3.497130 2.061089 18 O 3.329552 3.824995 4.856914 4.152860 2.073167 19 O 2.815000 2.393628 3.124555 3.700067 2.868026 6 7 8 9 10 6 H 0.000000 7 C 3.952023 0.000000 8 H 4.999168 1.070000 0.000000 9 C 2.148263 2.930405 3.918322 0.000000 10 C 3.919944 1.540000 2.148263 2.149274 0.000000 11 C 2.857254 4.400428 5.327422 1.540000 3.326110 12 C 5.328903 2.768557 2.858265 3.326952 1.540000 13 H 5.820537 3.512244 3.626644 3.751416 2.272510 14 H 5.992289 3.257204 3.097450 4.059884 2.272510 15 H 3.609438 4.937151 5.827563 2.272510 3.763739 16 H 3.114985 5.077130 5.982642 2.272510 4.046596 17 S 2.758703 2.705418 3.592493 3.006927 3.366873 18 O 2.533864 3.445392 4.414902 2.565122 3.495249 19 O 3.774190 1.880623 2.478017 3.577705 3.054909 11 12 13 14 15 11 C 0.000000 12 C 4.045184 0.000000 13 H 4.231074 1.070000 0.000000 14 H 4.737665 1.070000 1.853294 0.000000 15 H 1.070000 4.254060 4.166654 5.049965 0.000000 16 H 1.070000 4.716623 5.004087 5.241125 1.853294 17 S 4.311782 4.786839 5.148998 5.594419 4.687115 18 O 3.484436 4.770692 4.916971 5.710091 3.629859 19 O 5.052467 4.359308 4.833718 5.029855 5.476439 16 17 18 19 16 H 0.000000 17 S 5.078068 0.000000 18 O 4.348382 1.404323 0.000000 19 O 5.817574 1.404323 2.631998 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544503 -0.079164 1.794794 2 6 0 0.226283 -1.345108 1.430530 3 1 0 0.300736 -2.141156 2.141631 4 1 0 0.870209 0.124316 2.793499 5 6 0 0.437346 1.066551 0.771342 6 1 0 0.724720 1.987045 1.235030 7 6 0 -0.242490 -1.637966 -0.006858 8 1 0 -0.447063 -2.683220 -0.109306 9 6 0 -1.015509 1.174828 0.272253 10 6 0 -1.521402 -0.833077 -0.303739 11 6 0 -1.901800 2.432269 0.202041 12 6 0 -2.853749 -1.347558 -0.879725 13 1 0 -3.168718 -1.041087 -1.855312 14 1 0 -3.464502 -2.011492 -0.304336 15 1 0 -2.165740 2.848422 -0.747724 16 1 0 -2.253660 2.889793 1.103022 17 16 0 1.678110 0.169888 -0.608726 18 8 0 1.094897 1.312885 -1.179291 19 8 0 1.494500 -1.222320 -0.595797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145951 0.9955261 0.7868481 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.028962066975 -0.149598196626 3.391669565837 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 0.427611958211 -2.541885866384 2.703310821503 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 H3 Shell 3 S 6 bf 9 - 9 0.568309194303 -4.046199342834 4.047095532797 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 H4 Shell 4 S 6 bf 10 - 10 1.644456101376 0.234922292510 5.278948905404 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 C5 Shell 5 SP 6 bf 11 - 14 0.826463233743 2.015488507090 1.457624266258 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 H6 Shell 6 S 6 bf 15 - 15 1.369523062810 3.754970012339 2.333867528409 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 C7 Shell 7 SP 6 bf 16 - 19 -0.458239290774 -3.095307870519 -0.012960355914 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 H8 Shell 8 S 6 bf 20 - 20 -0.844826100493 -5.070550322350 -0.206558131188 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 C9 Shell 9 SP 6 bf 21 - 24 -1.919033866485 2.220103421695 0.514482808462 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 C10 Shell 10 SP 6 bf 25 - 28 -2.875032495559 -1.574288010648 -0.573983094108 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 29 - 32 -3.593881335461 4.596322917392 0.381801751173 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 C12 Shell 12 SP 6 bf 33 - 36 -5.392804286587 -2.546514872761 -1.662439593192 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 H13 Shell 13 S 6 bf 37 - 37 -5.988009602223 -1.967369204298 -3.506032037197 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 -6.546959907735 -3.801168818125 -0.575112389223 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 H15 Shell 15 S 6 bf 39 - 39 -4.092654748838 5.382738356915 -1.412992940498 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 H16 Shell 16 S 6 bf 40 - 40 -4.258800647790 5.460917131204 2.084408959240 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 S17 Shell 17 SPD 6 bf 41 - 49 3.171167847780 0.321042275520 -1.150325751004 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 O18 Shell 18 SP 6 bf 50 - 53 2.069054827182 2.480993181630 -2.228537887048 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 O19 Shell 19 SP 6 bf 54 - 57 2.824195320284 -2.309850267769 -1.125893416927 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3756669482 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) = 0.402691473226 A.U. after 31 cycles NFock= 30 Conv=0.29D-08 -V/T= 1.0119 ********************************************************************** 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 -- -1.19832 -1.12054 -1.02964 -0.92924 -0.89719 Alpha occ. eigenvalues -- -0.85930 -0.82867 -0.74039 -0.70426 -0.68149 Alpha occ. eigenvalues -- -0.63917 -0.60177 -0.57515 -0.55094 -0.54029 Alpha occ. eigenvalues -- -0.53346 -0.52473 -0.51570 -0.50871 -0.49541 Alpha occ. eigenvalues -- -0.46026 -0.45439 -0.43762 -0.40408 -0.38704 Alpha occ. eigenvalues -- -0.35035 -0.31852 -0.29029 -0.28369 Alpha virt. eigenvalues -- -0.05795 -0.01472 0.00925 0.01884 0.02709 Alpha virt. eigenvalues -- 0.03038 0.04882 0.12877 0.12963 0.14014 Alpha virt. eigenvalues -- 0.14438 0.15354 0.17431 0.18137 0.19338 Alpha virt. eigenvalues -- 0.20816 0.21615 0.22234 0.22744 0.22939 Alpha virt. eigenvalues -- 0.23114 0.23623 0.24473 0.31669 0.31862 Alpha virt. eigenvalues -- 0.32612 0.33783 0.35751 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19832 -1.12054 -1.02964 -0.92924 -0.89719 1 1 C 1S 0.09057 -0.01006 0.50460 -0.21037 -0.21725 2 1PX 0.00398 0.00037 -0.04834 -0.01500 -0.01673 3 1PY -0.00270 0.02697 -0.09672 -0.16339 0.14364 4 1PZ -0.05182 -0.00144 -0.08609 0.02250 -0.05762 5 2 C 1S 0.07503 -0.04267 0.50711 0.20229 -0.21144 6 1PX 0.01259 -0.00905 0.00820 -0.06640 -0.06909 7 1PY 0.03440 -0.00222 0.13488 -0.12774 -0.07550 8 1PZ -0.02951 0.01888 -0.02307 -0.11683 -0.12036 9 3 H 1S 0.01733 -0.01431 0.18521 0.10326 -0.11141 10 4 H 1S 0.02293 -0.00239 0.18515 -0.10768 -0.11594 11 5 C 1S 0.13752 0.08648 0.30051 -0.40485 0.19513 12 1PX 0.03485 0.02266 -0.03505 0.05548 -0.11165 13 1PY -0.05069 0.01372 -0.09815 -0.01863 0.08438 14 1PZ -0.05299 -0.05252 0.07685 -0.06372 -0.05151 15 6 H 1S 0.04073 0.03956 0.11469 -0.20765 0.10678 16 7 C 1S 0.07055 -0.04979 0.31522 0.44863 0.19602 17 1PX 0.03960 -0.03916 -0.00085 -0.07147 -0.11163 18 1PY 0.04031 -0.01180 0.04351 -0.03692 0.00196 19 1PZ 0.00320 0.00047 0.12180 0.04749 -0.06909 20 8 H 1S 0.01566 -0.01680 0.12426 0.23831 0.11079 21 9 C 1S 0.04345 0.03278 0.14940 -0.28476 0.38884 22 1PX 0.03835 0.02744 0.07334 -0.08007 -0.00737 23 1PY -0.01456 0.00194 -0.03250 -0.07067 0.08529 24 1PZ -0.00033 -0.00264 0.04201 -0.06005 0.01193 25 10 C 1S 0.02317 -0.00464 0.14207 0.27852 0.33905 26 1PX 0.02455 -0.00757 0.07864 0.04262 -0.04006 27 1PY 0.00230 0.00525 -0.03031 -0.12973 -0.05871 28 1PZ 0.00497 -0.00127 0.04349 0.00466 -0.03195 29 11 C 1S 0.00163 0.00687 0.03118 -0.20053 0.38054 30 1PX 0.00481 0.00629 0.01831 -0.05096 0.05578 31 1PY -0.00257 -0.00283 -0.01752 0.04159 -0.06194 32 1PZ 0.00024 0.00002 0.00735 -0.01593 0.01001 33 12 C 1S -0.00140 0.00060 0.02817 0.21217 0.37340 34 1PX 0.00184 -0.00057 0.02130 0.05759 0.05746 35 1PY -0.00008 0.00065 0.00044 -0.00393 0.01006 36 1PZ 0.00014 -0.00005 0.01216 0.02483 0.02242 37 13 H 1S -0.00048 0.00036 0.00704 0.08343 0.16550 38 14 H 1S -0.00055 0.00008 0.01281 0.09649 0.17041 39 15 H 1S 0.00038 0.00246 0.00811 -0.07632 0.16196 40 16 H 1S 0.00047 0.00223 0.01345 -0.08853 0.16886 41 17 S 1S 0.61907 0.10723 -0.08196 -0.01845 -0.01653 42 1PX -0.17289 -0.09690 -0.03384 -0.00154 -0.02640 43 1PY -0.09184 0.46641 0.03671 0.01416 -0.00794 44 1PZ -0.05722 -0.10961 0.10728 -0.08428 0.02258 45 1D 0 -0.05142 0.01152 0.01789 -0.00291 -0.00092 46 1D+1 0.01179 0.01961 -0.01190 0.01079 -0.00376 47 1D-1 -0.03423 -0.03885 0.00802 -0.01713 0.00949 48 1D+2 -0.08867 0.01838 0.03059 -0.00420 0.00642 49 1D-2 -0.01608 -0.05664 0.00616 0.00084 0.00290 50 18 O 1S 0.34838 0.59467 -0.09518 0.12810 -0.04987 51 1PX 0.06688 0.09634 -0.03467 0.02995 -0.03453 52 1PY -0.20263 -0.16971 0.03960 -0.02876 0.01601 53 1PZ 0.09439 0.10339 0.01680 -0.03826 0.02453 54 19 O 1S 0.50697 -0.55001 -0.14270 0.01636 0.01572 55 1PX -0.01108 -0.01936 -0.06528 -0.06431 -0.02763 56 1PY 0.26491 -0.12686 -0.06163 -0.03569 -0.00859 57 1PZ -0.00065 -0.01739 0.06325 0.00845 -0.00475 6 7 8 9 10 O O O O O Eigenvalues -- -0.85930 -0.82867 -0.74039 -0.70426 -0.68149 1 1 C 1S 0.18998 0.17378 0.04723 0.31470 0.03148 2 1PX 0.02930 0.00297 -0.01654 0.08440 -0.11123 3 1PY 0.09049 -0.22743 0.04068 0.18944 -0.15458 4 1PZ 0.01302 0.13216 0.05075 0.16017 0.03922 5 2 C 1S -0.13228 0.23113 -0.01274 -0.31083 0.00385 6 1PX 0.04291 0.07630 0.01418 0.00233 -0.03171 7 1PY 0.11367 0.06662 -0.00899 0.20472 0.16490 8 1PZ 0.09333 0.20480 0.01146 -0.01297 0.12061 9 3 H 1S -0.07375 0.15651 0.00396 -0.24956 -0.02925 10 4 H 1S 0.11035 0.12354 0.05321 0.28423 -0.00465 11 5 C 1S 0.14390 -0.33135 0.07159 -0.09106 -0.16230 12 1PX 0.06899 0.01092 -0.10288 0.14839 -0.28273 13 1PY -0.04964 -0.03017 0.08851 -0.10060 -0.07984 14 1PZ 0.07658 0.01268 0.06575 0.21266 -0.10878 15 6 H 1S 0.06966 -0.16378 0.07892 -0.01803 -0.19840 16 7 C 1S -0.23359 -0.26979 -0.00361 0.14294 -0.12842 17 1PX -0.05494 0.04954 0.11003 -0.19269 -0.19146 18 1PY 0.03891 0.00797 -0.04442 0.02193 0.23572 19 1PZ -0.06837 0.04713 -0.03592 -0.20310 -0.05628 20 8 H 1S -0.11882 -0.13892 0.01783 0.09208 -0.18451 21 9 C 1S -0.18165 -0.00153 0.07708 -0.25627 0.38914 22 1PX 0.09909 -0.20458 0.06327 -0.12285 -0.00875 23 1PY -0.12034 0.12758 0.00326 -0.00827 -0.10603 24 1PZ 0.01962 -0.04287 0.03928 -0.01501 -0.01403 25 10 C 1S 0.16048 -0.05738 -0.07098 0.25229 0.37894 26 1PX -0.20229 -0.17517 -0.03343 0.10141 0.05107 27 1PY -0.03302 0.02772 0.02057 -0.10612 0.08363 28 1PZ -0.08668 -0.05060 -0.01968 -0.00452 0.02674 29 11 C 1S -0.39032 0.41281 -0.09526 0.15671 -0.15212 30 1PX -0.01490 -0.03146 0.04220 -0.11316 0.11557 31 1PY 0.02058 0.01953 -0.03922 0.12155 -0.20504 32 1PZ -0.00186 -0.00656 0.01156 -0.00706 -0.00246 33 12 C 1S 0.52402 0.27485 0.04974 -0.13818 -0.11628 34 1PX -0.00168 -0.04490 -0.03578 0.15781 0.18210 35 1PY 0.00111 -0.00202 -0.00824 0.02725 0.09628 36 1PZ -0.00311 -0.01845 -0.01790 0.05985 0.07758 37 13 H 1S 0.25687 0.15003 0.03857 -0.12440 -0.11536 38 14 H 1S 0.25566 0.14355 0.03420 -0.11411 -0.13184 39 15 H 1S -0.18204 0.21175 -0.06699 0.12550 -0.13786 40 16 H 1S -0.18455 0.20916 -0.05951 0.12795 -0.15318 41 17 S 1S 0.05333 -0.01166 -0.47651 -0.04518 -0.04862 42 1PX 0.01484 0.05775 -0.05548 0.03069 0.01732 43 1PY -0.00643 -0.01675 0.04309 -0.00644 -0.07595 44 1PZ 0.04359 -0.09542 -0.07023 -0.05822 -0.14226 45 1D 0 0.00261 -0.00634 -0.00693 0.00561 -0.00791 46 1D+1 -0.00555 0.01145 0.00912 0.00507 0.01000 47 1D-1 0.00865 -0.01535 -0.01285 -0.00352 0.00054 48 1D+2 -0.00091 -0.01945 -0.01017 -0.00774 -0.00884 49 1D-2 -0.00216 -0.00663 -0.00735 0.00446 -0.00462 50 18 O 1S -0.07845 0.11381 0.48086 0.08188 0.06463 51 1PX 0.00723 0.04262 -0.09681 0.04588 -0.02915 52 1PY -0.00134 -0.01394 0.17641 0.00985 -0.01511 53 1PZ 0.01841 -0.06345 -0.10020 -0.08188 -0.10095 54 19 O 1S -0.04634 0.03946 0.49403 0.04837 -0.01958 55 1PX 0.06269 0.07850 -0.09631 0.00338 0.10093 56 1PY 0.04951 0.01737 -0.34879 -0.02358 0.08354 57 1PZ -0.01610 -0.03455 -0.01009 -0.06552 -0.12385 11 12 13 14 15 O O O O O Eigenvalues -- -0.63917 -0.60177 -0.57515 -0.55094 -0.54029 1 1 C 1S -0.02374 -0.15816 0.00105 0.05635 -0.01047 2 1PX 0.03934 -0.01404 -0.20238 0.08082 0.07307 3 1PY 0.09514 -0.07220 0.07222 -0.00347 0.00111 4 1PZ 0.31423 -0.13646 -0.26698 -0.02296 0.13747 5 2 C 1S 0.05026 0.15490 0.06138 -0.05384 -0.03590 6 1PX -0.05427 -0.00823 -0.17256 0.03692 0.01029 7 1PY -0.30973 -0.10562 0.11766 0.07961 -0.05533 8 1PZ 0.25739 0.10116 -0.18602 -0.12885 0.04729 9 3 H 1S 0.28071 0.17756 -0.12059 -0.12855 0.03192 10 4 H 1S 0.19772 -0.18019 -0.20473 0.03465 0.10411 11 5 C 1S 0.06753 0.16521 0.05972 -0.09026 -0.00663 12 1PX -0.03796 0.18806 -0.13157 0.09106 0.00410 13 1PY 0.29196 0.14934 -0.06089 -0.08318 0.07152 14 1PZ 0.11401 -0.02173 0.23417 -0.02850 -0.08096 15 6 H 1S 0.21749 0.20024 0.02886 -0.08533 0.02206 16 7 C 1S 0.02286 -0.17641 0.01014 0.03169 0.02515 17 1PX -0.18123 -0.12419 -0.11103 -0.03792 -0.08620 18 1PY -0.27137 0.19219 0.06289 -0.12264 0.01374 19 1PZ -0.01294 0.07931 0.22292 0.09651 -0.01954 20 8 H 1S 0.20689 -0.21300 -0.05214 0.09526 0.01669 21 9 C 1S 0.07282 -0.24826 -0.09333 0.14084 -0.01870 22 1PX 0.01643 0.06514 0.05936 -0.16950 0.05900 23 1PY 0.09401 -0.05509 -0.04478 0.08396 0.03941 24 1PZ 0.05978 -0.03108 0.14611 -0.05074 -0.05599 25 10 C 1S 0.00523 0.32777 -0.11772 -0.03362 -0.05894 26 1PX -0.04485 -0.10307 0.07610 -0.03981 0.09058 27 1PY -0.09308 -0.03069 -0.04913 -0.00505 -0.05492 28 1PZ 0.00376 -0.01351 0.13647 0.04607 0.04313 29 11 C 1S -0.06519 0.05702 0.01886 -0.01656 0.00069 30 1PX 0.08474 -0.13361 -0.08722 0.12888 0.02246 31 1PY -0.08098 0.20847 0.11326 -0.22388 0.02212 32 1PZ 0.04150 -0.02354 0.12637 -0.06050 -0.12700 33 12 C 1S -0.03913 -0.05897 0.02069 -0.00457 -0.00012 34 1PX 0.06076 0.27638 -0.17239 -0.02673 -0.10768 35 1PY -0.01038 0.11329 -0.11537 -0.04283 -0.12598 36 1PZ 0.04777 0.12479 0.03945 0.07885 0.06496 37 13 H 1S -0.06154 -0.13590 -0.00119 -0.05496 -0.04539 38 14 H 1S -0.02249 -0.13705 0.13861 0.05592 0.12236 39 15 H 1S -0.08898 0.11550 -0.01970 -0.05263 0.07838 40 16 H 1S -0.05132 0.10417 0.13005 -0.13737 -0.07076 41 17 S 1S 0.08362 -0.06526 -0.03081 0.07980 -0.08409 42 1PX 0.20107 0.05760 0.21762 0.30577 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0.00000 0.84925 38 14 H 1S 0.00000 0.00000 0.85342 39 15 H 1S 0.00000 0.00000 0.00000 0.82519 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83126 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83816 42 1PX 0.00000 0.89567 43 1PY 0.00000 0.00000 0.76236 44 1PZ 0.00000 0.00000 0.00000 0.75139 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07682 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.01612 47 1D-1 0.00000 0.11281 48 1D+2 0.00000 0.00000 0.20499 49 1D-2 0.00000 0.00000 0.00000 0.08694 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86430 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66069 52 1PY 0.00000 1.44438 53 1PZ 0.00000 0.00000 1.72578 54 19 O 1S 0.00000 0.00000 0.00000 1.86749 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51271 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47564 57 1PZ 0.00000 1.67339 Gross orbital populations: 1 1 1 C 1S 1.12444 2 1PX 1.03129 3 1PY 0.98576 4 1PZ 1.03052 5 2 C 1S 1.12796 6 1PX 1.04717 7 1PY 1.04092 8 1PZ 1.00884 9 3 H 1S 0.84532 10 4 H 1S 0.85251 11 5 C 1S 1.16734 12 1PX 1.06834 13 1PY 1.06197 14 1PZ 1.03816 15 6 H 1S 0.82711 16 7 C 1S 1.14450 17 1PX 0.88253 18 1PY 1.00903 19 1PZ 0.90038 20 8 H 1S 0.85282 21 9 C 1S 1.30451 22 1PX 0.89517 23 1PY 0.84384 24 1PZ 0.67360 25 10 C 1S 1.27452 26 1PX 0.91921 27 1PY 1.03797 28 1PZ 0.93351 29 11 C 1S 1.15795 30 1PX 1.24129 31 1PY 0.91887 32 1PZ 1.14199 33 12 C 1S 1.16098 34 1PX 1.08763 35 1PY 1.01609 36 1PZ 1.01719 37 13 H 1S 0.84925 38 14 H 1S 0.85342 39 15 H 1S 0.82519 40 16 H 1S 0.83126 41 17 S 1S 1.83816 42 1PX 0.89567 43 1PY 0.76236 44 1PZ 0.75139 45 1D 0 0.07682 46 1D+1 0.01612 47 1D-1 0.11281 48 1D+2 0.20499 49 1D-2 0.08694 50 18 O 1S 1.86430 51 1PX 1.66069 52 1PY 1.44438 53 1PZ 1.72578 54 19 O 1S 1.86749 55 1PX 1.51271 56 1PY 1.47564 57 1PZ 1.67339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172015 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.224892 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.335820 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827110 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.936438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852817 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.717122 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165201 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.460100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281893 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849251 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853420 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.825192 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831261 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.745262 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.695152 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.529226 Mulliken charges: 1 1 C -0.172015 2 C -0.224892 3 H 0.154678 4 H 0.147493 5 C -0.335820 6 H 0.172890 7 C 0.063562 8 H 0.147183 9 C 0.282878 10 C -0.165201 11 C -0.460100 12 C -0.281893 13 H 0.150749 14 H 0.146580 15 H 0.174808 16 H 0.168739 17 S 1.254738 18 O -0.695152 19 O -0.529226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024521 2 C -0.070214 5 C -0.162930 7 C 0.210745 9 C 0.282878 10 C -0.165201 11 C -0.116554 12 C 0.015437 17 S 1.254738 18 O -0.695152 19 O -0.529226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4261 Y= -1.8030 Z= 2.1262 Tot= 2.8201 N-N= 3.393756669482D+02 E-N=-6.084556960662D+02 KE=-3.376905511982D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.198319 -0.948259 2 O -1.120545 -0.903952 3 O -1.029640 -1.035028 4 O -0.929240 -0.952999 5 O -0.897186 -0.928811 6 O -0.859300 -0.894838 7 O -0.828665 -0.851980 8 O -0.740388 -0.618717 9 O -0.704257 -0.725448 10 O -0.681491 -0.691556 11 O -0.639167 -0.605432 12 O -0.601772 -0.607385 13 O -0.575150 -0.509714 14 O -0.550943 -0.440806 15 O -0.540293 -0.407502 16 O -0.533456 -0.540674 17 O -0.524727 -0.542146 18 O -0.515698 -0.491440 19 O -0.508705 -0.495036 20 O -0.495413 -0.484214 21 O -0.460257 -0.439112 22 O -0.454389 -0.366766 23 O -0.437621 -0.307751 24 O -0.404078 -0.379561 25 O -0.387044 -0.423296 26 O -0.350353 -0.292813 27 O -0.318522 -0.335713 28 O -0.290287 -0.323640 29 O -0.283692 -0.339940 30 V -0.057951 -0.315778 31 V -0.014720 -0.262078 32 V 0.009252 -0.282516 33 V 0.018844 -0.201551 34 V 0.027094 -0.208500 35 V 0.030378 -0.249779 36 V 0.048822 -0.221688 37 V 0.128772 -0.069950 38 V 0.129630 -0.193977 39 V 0.140138 -0.229087 40 V 0.144384 -0.221614 41 V 0.153544 -0.206379 42 V 0.174307 -0.200131 43 V 0.181365 -0.190874 44 V 0.193381 -0.214885 45 V 0.208164 -0.249884 46 V 0.216151 -0.245106 47 V 0.222344 -0.242880 48 V 0.227441 -0.240619 49 V 0.229391 -0.251699 50 V 0.231135 -0.238374 51 V 0.236228 -0.233496 52 V 0.244729 -0.252911 53 V 0.316689 -0.093811 54 V 0.318622 -0.122751 55 V 0.326122 -0.072257 56 V 0.337832 -0.100170 57 V 0.357511 -0.050341 Total kinetic energy from orbitals=-3.376905511982D+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 0.037864125 -0.004538665 0.006091019 2 6 0.040062917 -0.001562291 -0.002025271 3 1 -0.001473020 0.007707093 0.006760741 4 1 -0.001653418 -0.001999966 -0.009850389 5 6 -0.074979012 -0.077873836 0.113399167 6 1 0.012876270 0.007330106 -0.017165427 7 6 -0.041001035 -0.121958405 0.014740474 8 1 0.014808285 0.026037482 -0.002127012 9 6 0.029857140 -0.053262471 -0.050819263 10 6 0.037125251 0.036184203 0.057037039 11 6 -0.063669255 0.141747763 0.029399416 12 6 -0.062467542 0.046582327 -0.139816353 13 1 -0.003438092 -0.015677169 -0.007828104 14 1 0.000317124 0.006840263 -0.003536292 15 1 -0.004435335 -0.000830580 0.015085191 16 1 0.000758667 0.007755270 -0.002905484 17 16 0.001273973 -0.026881292 -0.062334063 18 8 0.081397921 0.020971437 -0.021968354 19 8 -0.003224964 0.003428733 0.077862966 ------------------------------------------------------------------- Cartesian Forces: Max 0.141747763 RMS 0.047363593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168846902 RMS 0.033344003 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00236 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00833 0.01097 0.01425 0.01646 Eigenvalues --- 0.01764 0.03917 0.04380 0.05445 0.06649 Eigenvalues --- 0.07208 0.08096 0.08800 0.09738 0.10206 Eigenvalues --- 0.10691 0.12486 0.13273 0.15267 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18878 0.21108 0.25000 0.25000 0.26682 Eigenvalues --- 0.27175 0.27752 0.28424 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48360 1.09126 Eigenvalues --- 1.19607 RFO step: Lambda=-2.36766376D-01 EMin= 2.34099686D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.06570286 RMS(Int)= 0.00089009 Iteration 2 RMS(Cart)= 0.00109480 RMS(Int)= 0.00015779 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00015779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.00551 0.00000 -0.00620 -0.00657 2.55438 R2 2.02201 0.00635 0.00000 0.00474 0.00474 2.02675 R3 2.91018 -0.03813 0.00000 -0.03505 -0.03529 2.87489 R4 2.02201 0.00597 0.00000 0.00445 0.00445 2.02646 R5 2.91018 -0.03898 0.00000 -0.03653 -0.03667 2.87351 R6 2.02201 0.00894 0.00000 0.00668 0.00668 2.02868 R7 2.91018 -0.09309 0.00000 -0.08186 -0.08181 2.82836 R8 3.89489 0.03690 0.00000 0.04366 0.04378 3.93867 R9 2.02201 0.00793 0.00000 0.00592 0.00592 2.02793 R10 2.91018 -0.10953 0.00000 -0.09456 -0.09450 2.81568 R11 3.55386 -0.02978 0.00000 -0.03073 -0.03073 3.52314 R12 4.06154 -0.05477 0.00000 -0.08208 -0.08185 3.97969 R13 2.91018 -0.16805 0.00000 -0.14638 -0.14638 2.76379 R14 2.91018 -0.16885 0.00000 -0.14708 -0.14708 2.76310 R15 2.02201 -0.00459 0.00000 -0.00343 -0.00343 2.01858 R16 2.02201 -0.00619 0.00000 -0.00462 -0.00462 2.01739 R17 2.02201 -0.00372 0.00000 -0.00277 -0.00277 2.01923 R18 2.02201 -0.00453 0.00000 -0.00339 -0.00339 2.01862 R19 2.65379 0.05258 0.00000 0.01668 0.01668 2.67047 R20 2.65379 0.05903 0.00000 0.02020 0.02032 2.67411 A1 2.09440 0.00698 0.00000 0.00958 0.00973 2.10413 A2 2.09440 0.00079 0.00000 -0.00226 -0.00256 2.09183 A3 2.09440 -0.00777 0.00000 -0.00732 -0.00717 2.08723 A4 2.09440 0.00683 0.00000 0.00993 0.01003 2.10442 A5 2.09440 0.00211 0.00000 -0.00178 -0.00198 2.09242 A6 2.09440 -0.00894 0.00000 -0.00815 -0.00805 2.08635 A7 1.91063 0.00271 0.00000 0.00583 0.00580 1.91643 A8 1.91063 -0.00864 0.00000 -0.00123 -0.00109 1.90954 A9 1.65032 0.02626 0.00000 0.02301 0.02319 1.67352 A10 1.91063 0.01401 0.00000 0.01384 0.01368 1.92432 A11 2.09756 -0.01704 0.00000 -0.01664 -0.01675 2.08082 A12 1.96223 -0.01576 0.00000 -0.02190 -0.02217 1.94006 A13 1.91063 0.00528 0.00000 0.00916 0.00883 1.91947 A14 1.91063 0.00010 0.00000 0.00653 0.00659 1.91722 A15 1.53991 0.00872 0.00000 0.00922 0.00945 1.54935 A16 1.91063 0.01532 0.00000 0.01853 0.01831 1.92894 A17 1.94175 -0.01115 0.00000 -0.01518 -0.01516 1.92660 A18 2.20328 -0.01627 0.00000 -0.02390 -0.02422 2.17906 A19 1.81649 0.01224 0.00000 0.01200 0.01204 1.82853 A20 2.23335 0.01381 0.00000 0.01261 0.01259 2.24594 A21 2.23335 -0.02605 0.00000 -0.02461 -0.02463 2.20872 A22 1.81434 0.01152 0.00000 0.01374 0.01380 1.82814 A23 2.23442 0.01193 0.00000 0.00966 0.00961 2.24404 A24 2.23442 -0.02345 0.00000 -0.02339 -0.02343 2.21099 A25 2.09440 -0.00070 0.00000 -0.00080 -0.00085 2.09355 A26 2.09440 -0.00293 0.00000 -0.00335 -0.00340 2.09100 A27 2.09440 0.00363 0.00000 0.00416 0.00411 2.09851 A28 2.09440 -0.00161 0.00000 -0.00185 -0.00191 2.09249 A29 2.09440 -0.00209 0.00000 -0.00240 -0.00245 2.09194 A30 2.09440 0.00370 0.00000 0.00425 0.00419 2.09858 A31 1.23232 0.08818 0.00000 0.09793 0.09818 1.33051 A32 1.92455 -0.05617 0.00000 -0.05152 -0.05115 1.87340 A33 2.42849 -0.01677 0.00000 -0.01494 -0.01458 2.41390 A34 1.92064 0.02499 0.00000 0.02525 0.02496 1.94560 D1 0.00000 -0.00252 0.00000 -0.00184 -0.00185 -0.00185 D2 3.14159 -0.00369 0.00000 -0.00156 -0.00156 3.14003 D3 3.14159 -0.00047 0.00000 -0.00100 -0.00102 3.14058 D4 0.00000 -0.00164 0.00000 -0.00071 -0.00073 -0.00073 D5 3.13964 0.00032 0.00000 0.00277 0.00271 -3.14083 D6 1.04525 -0.01321 0.00000 -0.01699 -0.01703 1.02822 D7 -0.97461 -0.00508 0.00000 -0.00269 -0.00255 -0.97715 D8 -0.00195 0.00237 0.00000 0.00362 0.00354 0.00159 D9 -2.09634 -0.01115 0.00000 -0.01615 -0.01621 -2.11255 D10 2.16699 -0.00303 0.00000 -0.00184 -0.00172 2.16527 D11 3.14135 -0.00796 0.00000 -0.01237 -0.01235 3.12900 D12 -1.04744 0.01410 0.00000 0.01993 0.02002 -1.02742 D13 1.18750 0.00014 0.00000 -0.00058 -0.00071 1.18679 D14 -0.00024 -0.00913 0.00000 -0.01208 -0.01207 -0.01231 D15 2.09415 0.01293 0.00000 0.02021 0.02030 2.11445 D16 -1.95409 -0.00103 0.00000 -0.00030 -0.00042 -1.95452 D17 -0.88148 0.00211 0.00000 0.00140 0.00137 -0.88011 D18 2.26011 0.00131 0.00000 0.00386 0.00391 2.26403 D19 -2.97587 -0.00449 0.00000 -0.01346 -0.01360 -2.98947 D20 0.16572 -0.00529 0.00000 -0.01100 -0.01105 0.15467 D21 0.92868 0.02129 0.00000 0.01769 0.01772 0.94640 D22 -2.21291 0.02049 0.00000 0.02015 0.02026 -2.19265 D23 2.99959 -0.00436 0.00000 -0.00127 -0.00135 2.99824 D24 0.61811 -0.00786 0.00000 -0.00778 -0.00739 0.61073 D25 -1.26478 0.01060 0.00000 0.01542 0.01507 -1.24971 D26 2.63693 0.00711 0.00000 0.00891 0.00903 2.64596 D27 1.02312 -0.00327 0.00000 -0.00525 -0.00512 1.01799 D28 -1.35836 -0.00677 0.00000 -0.01175 -0.01116 -1.36952 D29 0.88447 -0.01192 0.00000 -0.01393 -0.01390 0.87057 D30 -2.25712 -0.00570 0.00000 -0.00787 -0.00780 -2.26492 D31 2.97887 0.00399 0.00000 0.01263 0.01280 2.99167 D32 -0.16273 0.01021 0.00000 0.01869 0.01891 -0.14382 D33 -0.90662 -0.01519 0.00000 -0.01919 -0.01911 -0.92572 D34 2.23498 -0.00897 0.00000 -0.01313 -0.01300 2.22198 D35 -1.34617 -0.01272 0.00000 -0.01930 -0.01957 -1.36574 D36 3.01311 -0.02071 0.00000 -0.03122 -0.03108 2.98203 D37 0.62615 -0.01028 0.00000 -0.01042 -0.01078 0.61538 D38 -0.00182 0.00770 0.00000 0.00957 0.00961 0.00779 D39 3.13977 0.00148 0.00000 0.00350 0.00366 -3.13975 D40 3.13977 0.00850 0.00000 0.00711 0.00714 -3.13627 D41 -0.00182 0.00228 0.00000 0.00105 0.00119 -0.00063 D42 1.93022 0.01355 0.00000 0.02331 0.02329 1.95350 D43 -1.21138 0.00444 0.00000 0.00600 0.00598 -1.20540 D44 -1.21138 0.01256 0.00000 0.02633 0.02635 -1.18503 D45 1.93022 0.00346 0.00000 0.00902 0.00904 1.93926 D46 -1.96486 -0.01895 0.00000 -0.03248 -0.03243 -1.99729 D47 1.17673 -0.00868 0.00000 -0.01295 -0.01289 1.16383 D48 1.17673 -0.01128 0.00000 -0.02501 -0.02506 1.15167 D49 -1.96486 -0.00101 0.00000 -0.00548 -0.00553 -1.97039 D50 0.46348 0.00802 0.00000 0.01072 0.01070 0.47418 D51 -0.99294 -0.06143 0.00000 -0.07945 -0.07933 -1.07226 Item Value Threshold Converged? Maximum Force 0.168847 0.000450 NO RMS Force 0.033344 0.000300 NO Maximum Displacement 0.271918 0.001800 NO RMS Displacement 0.065610 0.001200 NO Predicted change in Energy=-9.567739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.845061 -0.861131 0.101525 2 6 0 -3.871444 -0.186523 1.272575 3 1 0 -4.805171 0.080232 1.727486 4 1 0 -4.757798 -1.140213 -0.387660 5 6 0 -2.511089 -1.230092 -0.529992 6 1 0 -2.677751 -1.758247 -1.449638 7 6 0 -2.568118 0.199760 1.954001 8 1 0 -2.773295 0.737173 2.859929 9 6 0 -1.728649 -2.080300 0.421355 10 6 0 -1.766188 -1.022549 2.242019 11 6 0 -1.069978 -3.362126 0.172181 12 6 0 -1.140481 -1.426937 3.500152 13 1 0 -0.075760 -1.481442 3.571975 14 1 0 -1.750116 -1.684069 4.338780 15 1 0 -0.003793 -3.425706 0.187334 16 1 0 -1.658019 -4.234589 -0.008624 17 16 0 -1.760310 0.713185 -0.594293 18 8 0 -0.656641 -0.086292 -0.968125 19 8 0 -2.235565 1.387138 0.555647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351721 0.000000 3 H 2.109911 1.072356 0.000000 4 H 1.072510 2.109864 2.442452 0.000000 5 C 1.521324 2.487740 3.475050 2.253007 0.000000 6 H 2.138583 3.362390 4.242645 2.415856 1.073533 7 C 2.487517 1.520597 2.251667 3.474709 2.866697 8 H 3.363339 2.139822 2.417131 4.243779 3.928160 9 C 2.463303 2.983712 3.979807 3.273227 1.496706 10 C 2.988223 2.463912 3.273574 3.984819 2.877845 11 C 3.736449 4.375333 5.312295 4.341698 2.667475 12 C 4.380131 3.736159 4.340951 5.318108 4.261382 13 H 5.161050 4.622907 5.311148 6.141386 4.777043 14 H 4.797952 4.017996 4.389188 5.628602 4.948749 15 H 4.619496 5.160309 6.141409 5.306097 3.409078 16 H 4.021878 4.788273 5.615721 4.396301 3.166474 17 S 2.703483 2.958304 3.881040 3.530257 2.084257 18 O 3.451166 3.919916 4.950187 4.274012 2.222434 19 O 2.802039 2.380440 3.111926 3.693100 2.846826 6 7 8 9 10 6 H 0.000000 7 C 3.928176 0.000000 8 H 4.980825 1.073134 0.000000 9 C 2.122528 2.872696 3.869894 0.000000 10 C 3.873051 1.489995 2.119599 2.105959 0.000000 11 C 2.790638 4.255155 5.189367 1.462537 3.200400 12 C 5.193590 2.659863 2.785559 3.201845 1.462169 13 H 5.662470 3.414107 3.564541 3.607919 2.199298 14 H 5.862746 3.147238 3.016008 3.937471 2.198698 15 H 3.551077 4.779213 5.669432 2.200003 3.619797 16 H 3.041158 4.933926 5.847294 2.197915 3.923556 17 S 2.771514 2.722124 3.599773 2.972558 3.325278 18 O 2.666866 3.503482 4.451102 2.656299 3.523165 19 O 3.756347 1.864363 2.453838 3.506869 2.978382 11 12 13 14 15 11 C 0.000000 12 C 3.850366 0.000000 13 H 4.010492 1.068532 0.000000 14 H 4.543018 1.068209 1.852706 0.000000 15 H 1.068187 4.032604 3.903989 4.828814 0.000000 16 H 1.067555 4.523523 4.785817 5.041186 1.851798 17 S 4.203832 4.661415 5.001188 5.484719 4.563629 18 O 3.493170 4.690088 4.785015 5.649054 3.593464 19 O 4.905217 4.217622 4.689535 4.896945 5.317888 16 17 18 19 16 H 0.000000 17 S 4.983366 0.000000 18 O 4.373988 1.413152 0.000000 19 O 5.679417 1.415077 2.643081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443822 -0.170744 1.818827 2 6 0 0.095458 -1.403714 1.388041 3 1 0 0.113124 -2.240800 2.058059 4 1 0 0.741016 -0.012720 2.837150 5 6 0 0.414117 1.005014 0.853872 6 1 0 0.719205 1.900210 1.361826 7 6 0 -0.325417 -1.610058 -0.058508 8 1 0 -0.554168 -2.644440 -0.229804 9 6 0 -0.970112 1.165310 0.307665 10 6 0 -1.506095 -0.755723 -0.368660 11 6 0 -1.792246 2.373052 0.240804 12 6 0 -2.770451 -1.140170 -0.994394 13 1 0 -3.031289 -0.747103 -1.953154 14 1 0 -3.438132 -1.798974 -0.483269 15 1 0 -2.019890 2.811482 -0.706287 16 1 0 -2.175930 2.804170 1.138911 17 16 0 1.686789 0.153317 -0.560005 18 8 0 1.214823 1.324470 -1.194550 19 8 0 1.425551 -1.237307 -0.579104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413970 1.0144418 0.8207545 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7790823871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 -0.019358 0.016243 0.017591 Ang= -3.53 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) = 0.305619187771 A.U. after 22 cycles NFock= 21 Conv=0.90D-08 -V/T= 1.0090 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 0.027470961 -0.001534937 0.002615276 2 6 0.025883381 0.000010965 -0.003348634 3 1 -0.001805445 0.006461283 0.005556561 4 1 -0.001944457 -0.001515855 -0.008364939 5 6 -0.060756178 -0.055926205 0.096807029 6 1 0.012632321 0.007795327 -0.017201492 7 6 -0.043160954 -0.098382932 0.009243139 8 1 0.014249990 0.027071185 -0.002217286 9 6 0.029307313 -0.038899580 -0.038520065 10 6 0.040025698 0.028211863 0.037012332 11 6 -0.051857840 0.118862403 0.027216911 12 6 -0.051629486 0.035428140 -0.115847663 13 1 0.000125114 -0.016580023 -0.004467284 14 1 0.000559568 0.006721444 0.002345827 15 1 -0.000621162 -0.004070274 0.013962608 16 1 0.001072690 0.002438831 -0.005452888 17 16 0.005773232 -0.035799555 -0.061534462 18 8 0.057285735 0.020717491 -0.013669328 19 8 -0.002610483 -0.001009570 0.075864357 ------------------------------------------------------------------- Cartesian Forces: Max 0.118862403 RMS 0.039459646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131984185 RMS 0.026311580 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.71D-02 DEPred=-9.57D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7528D-01 Trust test= 1.01D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11477879 RMS(Int)= 0.01387029 Iteration 2 RMS(Cart)= 0.02082906 RMS(Int)= 0.00092645 Iteration 3 RMS(Cart)= 0.00008176 RMS(Int)= 0.00092565 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00092565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55438 -0.00234 -0.01315 0.00000 -0.01541 2.53897 R2 2.02675 0.00586 0.00949 0.00000 0.00949 2.03624 R3 2.87489 -0.02591 -0.07058 0.00000 -0.07202 2.80286 R4 2.02646 0.00554 0.00891 0.00000 0.00891 2.03537 R5 2.87351 -0.02519 -0.07333 0.00000 -0.07412 2.79939 R6 2.02868 0.00894 0.01335 0.00000 0.01335 2.04203 R7 2.82836 -0.07027 -0.16363 0.00000 -0.16329 2.66507 R8 3.93867 0.02033 0.08756 0.00000 0.08821 4.02688 R9 2.02793 0.00896 0.01184 0.00000 0.01184 2.03977 R10 2.81568 -0.07898 -0.18899 0.00000 -0.18849 2.62719 R11 3.52314 -0.03109 -0.06145 0.00000 -0.06147 3.46167 R12 3.97969 -0.05062 -0.16371 0.00000 -0.16225 3.81743 R13 2.76379 -0.13198 -0.29277 0.00000 -0.29277 2.47103 R14 2.76310 -0.13038 -0.29416 0.00000 -0.29416 2.46894 R15 2.01858 -0.00018 -0.00685 0.00000 -0.00685 2.01173 R16 2.01739 -0.00166 -0.00924 0.00000 -0.00924 2.00815 R17 2.01923 0.00067 -0.00555 0.00000 -0.00555 2.01368 R18 2.01862 -0.00010 -0.00677 0.00000 -0.00677 2.01185 R19 2.67047 0.03664 0.03337 0.00000 0.03337 2.70384 R20 2.67411 0.05384 0.04064 0.00000 0.04127 2.71538 A1 2.10413 0.00590 0.01946 0.00000 0.02038 2.12451 A2 2.09183 -0.00009 -0.00512 0.00000 -0.00697 2.08486 A3 2.08723 -0.00582 -0.01434 0.00000 -0.01342 2.07381 A4 2.10442 0.00687 0.02005 0.00000 0.02066 2.12508 A5 2.09242 -0.00137 -0.00396 0.00000 -0.00517 2.08725 A6 2.08635 -0.00550 -0.01609 0.00000 -0.01549 2.07086 A7 1.91643 0.00173 0.01160 0.00000 0.01140 1.92783 A8 1.90954 -0.00289 -0.00218 0.00000 -0.00134 1.90820 A9 1.67352 0.02181 0.04639 0.00000 0.04738 1.72090 A10 1.92432 0.01233 0.02736 0.00000 0.02634 1.95065 A11 2.08082 -0.01576 -0.03350 0.00000 -0.03413 2.04669 A12 1.94006 -0.01561 -0.04435 0.00000 -0.04585 1.89421 A13 1.91947 0.00446 0.01767 0.00000 0.01573 1.93520 A14 1.91722 0.00326 0.01317 0.00000 0.01343 1.93065 A15 1.54935 0.00793 0.01889 0.00000 0.02026 1.56961 A16 1.92894 0.01464 0.03662 0.00000 0.03528 1.96422 A17 1.92660 -0.01040 -0.03031 0.00000 -0.03021 1.89638 A18 2.17906 -0.01830 -0.04844 0.00000 -0.05022 2.12884 A19 1.82853 0.01045 0.02408 0.00000 0.02434 1.85287 A20 2.24594 0.01921 0.02518 0.00000 0.02504 2.27098 A21 2.20872 -0.02965 -0.04927 0.00000 -0.04940 2.15931 A22 1.82814 0.01048 0.02760 0.00000 0.02807 1.85621 A23 2.24404 0.01708 0.01923 0.00000 0.01892 2.26296 A24 2.21099 -0.02759 -0.04686 0.00000 -0.04712 2.16387 A25 2.09355 0.00144 -0.00169 0.00000 -0.00195 2.09160 A26 2.09100 -0.00066 -0.00679 0.00000 -0.00706 2.08394 A27 2.09851 -0.00089 0.00822 0.00000 0.00796 2.10647 A28 2.09249 0.00032 -0.00381 0.00000 -0.00415 2.08834 A29 2.09194 0.00029 -0.00490 0.00000 -0.00524 2.08671 A30 2.09858 -0.00075 0.00838 0.00000 0.00804 2.10663 A31 1.33051 0.06624 0.19637 0.00000 0.19749 1.52800 A32 1.87340 -0.04332 -0.10230 0.00000 -0.09999 1.77341 A33 2.41390 -0.01412 -0.02916 0.00000 -0.02738 2.38653 A34 1.94560 0.01962 0.04992 0.00000 0.04815 1.99375 D1 -0.00185 -0.00197 -0.00370 0.00000 -0.00372 -0.00557 D2 3.14003 -0.00319 -0.00313 0.00000 -0.00318 3.13685 D3 3.14058 0.00002 -0.00203 0.00000 -0.00209 3.13849 D4 -0.00073 -0.00120 -0.00146 0.00000 -0.00154 -0.00227 D5 -3.14083 0.00148 0.00543 0.00000 0.00505 -3.13578 D6 1.02822 -0.01301 -0.03407 0.00000 -0.03427 0.99394 D7 -0.97715 -0.00462 -0.00509 0.00000 -0.00434 -0.98149 D8 0.00159 0.00345 0.00708 0.00000 0.00662 0.00821 D9 -2.11255 -0.01104 -0.03242 0.00000 -0.03270 -2.14526 D10 2.16527 -0.00265 -0.00344 0.00000 -0.00277 2.16250 D11 3.12900 -0.00807 -0.02470 0.00000 -0.02452 3.10448 D12 -1.02742 0.01522 0.04003 0.00000 0.04055 -0.98687 D13 1.18679 -0.00050 -0.00141 0.00000 -0.00204 1.18475 D14 -0.01231 -0.00929 -0.02413 0.00000 -0.02400 -0.03631 D15 2.11445 0.01400 0.04060 0.00000 0.04107 2.15553 D16 -1.95452 -0.00171 -0.00084 0.00000 -0.00152 -1.95604 D17 -0.88011 0.00233 0.00274 0.00000 0.00259 -0.87752 D18 2.26403 0.00201 0.00783 0.00000 0.00816 2.27219 D19 -2.98947 -0.00574 -0.02719 0.00000 -0.02794 -3.01741 D20 0.15467 -0.00606 -0.02210 0.00000 -0.02237 0.13230 D21 0.94640 0.01914 0.03544 0.00000 0.03561 0.98200 D22 -2.19265 0.01883 0.04053 0.00000 0.04118 -2.15147 D23 2.99824 -0.00306 -0.00271 0.00000 -0.00312 2.99512 D24 0.61073 -0.00229 -0.01477 0.00000 -0.01254 0.59818 D25 -1.24971 0.00758 0.03014 0.00000 0.02809 -1.22162 D26 2.64596 0.00835 0.01807 0.00000 0.01867 2.66463 D27 1.01799 -0.00566 -0.01025 0.00000 -0.00934 1.00865 D28 -1.36952 -0.00489 -0.02232 0.00000 -0.01876 -1.38828 D29 0.87057 -0.01046 -0.02781 0.00000 -0.02765 0.84292 D30 -2.26492 -0.00531 -0.01559 0.00000 -0.01523 -2.28015 D31 2.99167 0.00684 0.02560 0.00000 0.02666 3.01832 D32 -0.14382 0.01199 0.03782 0.00000 0.03908 -0.10474 D33 -0.92572 -0.01389 -0.03821 0.00000 -0.03770 -0.96342 D34 2.22198 -0.00874 -0.02599 0.00000 -0.02528 2.19670 D35 -1.36574 -0.00969 -0.03914 0.00000 -0.04072 -1.40647 D36 2.98203 -0.01634 -0.06216 0.00000 -0.06132 2.92071 D37 0.61538 -0.00479 -0.02155 0.00000 -0.02379 0.59159 D38 0.00779 0.00658 0.01923 0.00000 0.01944 0.02724 D39 -3.13975 0.00176 0.00732 0.00000 0.00820 -3.13156 D40 -3.13627 0.00698 0.01428 0.00000 0.01446 -3.12182 D41 -0.00063 0.00216 0.00238 0.00000 0.00321 0.00257 D42 1.95350 0.01291 0.04657 0.00000 0.04648 1.99998 D43 -1.20540 0.00535 0.01195 0.00000 0.01187 -1.19353 D44 -1.18503 0.01245 0.05270 0.00000 0.05279 -1.13224 D45 1.93926 0.00488 0.01808 0.00000 0.01818 1.95743 D46 -1.99729 -0.01803 -0.06485 0.00000 -0.06452 -2.06181 D47 1.16383 -0.00926 -0.02579 0.00000 -0.02547 1.13836 D48 1.15167 -0.01198 -0.05012 0.00000 -0.05044 1.10123 D49 -1.97039 -0.00322 -0.01106 0.00000 -0.01139 -1.98179 D50 0.47418 0.00427 0.02140 0.00000 0.02137 0.49554 D51 -1.07226 -0.04475 -0.15865 0.00000 -0.15817 -1.23043 Item Value Threshold Converged? Maximum Force 0.131984 0.000450 NO RMS Force 0.026312 0.000300 NO Maximum Displacement 0.540863 0.001800 NO RMS Displacement 0.130518 0.001200 NO Predicted change in Energy=-1.243245D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825028 -0.917829 0.138645 2 6 0 -3.844981 -0.248538 1.303470 3 1 0 -4.769027 0.037606 1.777115 4 1 0 -4.733008 -1.200764 -0.367902 5 6 0 -2.522896 -1.282946 -0.470499 6 1 0 -2.675943 -1.809270 -1.401763 7 6 0 -2.567918 0.111512 1.962208 8 1 0 -2.746402 0.675707 2.864945 9 6 0 -1.776903 -2.050737 0.447611 10 6 0 -1.795931 -1.022741 2.186478 11 6 0 -1.161369 -3.193093 0.286404 12 6 0 -1.194175 -1.419737 3.276085 13 1 0 -0.133375 -1.520257 3.285763 14 1 0 -1.773598 -1.690436 4.127212 15 1 0 -0.100475 -3.238463 0.362126 16 1 0 -1.732073 -4.075398 0.128001 17 16 0 -1.664791 0.664535 -0.579386 18 8 0 -0.438058 0.035604 -0.962514 19 8 0 -2.199277 1.282520 0.602626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343565 0.000000 3 H 2.118625 1.077069 0.000000 4 H 1.077530 2.118682 2.477086 0.000000 5 C 1.483211 2.442309 3.441036 2.214018 0.000000 6 H 2.118472 3.334790 4.230510 2.381316 1.080598 7 C 2.442386 1.481372 2.210114 3.440800 2.804390 8 H 3.336990 2.121157 2.383602 4.233090 3.874463 9 C 2.360881 2.873563 3.883499 3.182150 1.410296 10 C 2.884764 2.361716 3.182956 3.896534 2.766896 11 C 3.506243 4.111764 5.067033 4.141751 2.464817 12 C 4.125146 3.505666 4.141295 5.084283 3.977575 13 H 4.888310 4.395768 5.117833 5.882854 4.458209 14 H 4.551259 3.787244 4.181110 5.404067 4.676157 15 H 4.394040 4.883350 5.876240 5.113269 3.222644 16 H 3.788248 4.526696 5.372101 4.185099 2.963341 17 S 2.772376 3.021933 3.947457 3.596946 2.130935 18 O 3.686889 4.101530 5.124730 4.508744 2.515394 19 O 2.774866 2.354498 3.087532 3.678100 2.799633 6 7 8 9 10 6 H 0.000000 7 C 3.875226 0.000000 8 H 4.938104 1.079401 0.000000 9 C 2.070450 2.755908 3.770534 0.000000 10 C 3.777370 1.390248 2.061173 2.020099 0.000000 11 C 2.656842 3.963220 4.912109 1.307611 2.953537 12 C 4.922361 2.440935 2.639949 2.956010 1.306506 13 H 5.340513 3.215814 3.439077 3.322303 2.054274 14 H 5.603384 2.926637 2.852770 3.697201 2.052502 15 H 3.433210 4.457675 5.346565 2.056310 3.333506 16 H 2.892474 4.646845 5.576085 2.050223 3.682408 17 S 2.796147 2.753393 3.610183 2.905167 3.242546 18 O 2.933364 3.618849 4.515266 2.851978 3.588881 19 O 3.715367 1.831835 2.405339 3.363485 2.825863 11 12 13 14 15 11 C 0.000000 12 C 3.476213 0.000000 13 H 3.584872 1.065595 0.000000 14 H 4.169485 1.064626 1.851305 0.000000 15 H 1.064560 3.604872 3.391308 4.401319 0.000000 16 H 1.062665 4.153589 4.365323 4.656550 1.848617 17 S 3.985514 4.407985 4.696586 5.264010 4.308935 18 O 3.536589 4.544827 4.534467 5.537888 3.547978 19 O 4.605254 3.931896 4.395763 4.630592 4.990200 16 17 18 19 16 H 0.000000 17 S 4.792900 0.000000 18 O 4.445676 1.430809 0.000000 19 O 5.399152 1.436918 2.665774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168111 -0.387538 1.837313 2 6 0 -0.250986 -1.515871 1.240330 3 1 0 -0.391810 -2.430326 1.791709 4 1 0 0.376046 -0.349088 2.893890 5 6 0 0.348633 0.842133 1.027848 6 1 0 0.693287 1.656178 1.649328 7 6 0 -0.528795 -1.513850 -0.214758 8 1 0 -0.819605 -2.497029 -0.552241 9 6 0 -0.863666 1.156341 0.379357 10 6 0 -1.470256 -0.541350 -0.532067 11 6 0 -1.520312 2.285650 0.321717 12 6 0 -2.559299 -0.637064 -1.247457 13 1 0 -2.657081 -0.060909 -2.138511 14 1 0 -3.360470 -1.248927 -0.905146 15 1 0 -1.630394 2.787378 -0.610721 16 1 0 -1.979140 2.667775 1.200758 17 16 0 1.711375 0.073933 -0.419111 18 8 0 1.549225 1.302682 -1.134022 19 8 0 1.256598 -1.282518 -0.553102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3038504 1.0513451 0.8885549 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 347.3285452376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996424 -0.049093 0.045330 0.051712 Ang= -9.69 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) = 0.205695863344 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0060 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 0.002131503 0.004726443 -0.005883863 2 6 -0.006241437 0.005099500 -0.003663831 3 1 -0.002854881 0.004323876 0.003024768 4 1 -0.002417961 -0.000367317 -0.005671820 5 6 -0.051257921 -0.012398388 0.044486629 6 1 0.011425971 0.008931553 -0.018820570 7 6 -0.063939276 -0.028012029 -0.000585814 8 1 0.012513561 0.029187366 -0.001926364 9 6 0.001368160 0.048138503 0.000490492 10 6 0.018338957 0.022150867 -0.060440362 11 6 0.013198235 -0.001839407 0.015320936 12 6 0.014995890 -0.016807833 0.003398043 13 1 0.009730027 -0.019051099 0.003061657 14 1 0.001559026 0.003535890 0.015848645 15 1 0.009677568 -0.011435061 0.012881654 16 1 0.001738258 -0.011699716 -0.009026763 17 16 0.010962895 -0.035363095 -0.050927023 18 8 0.016585774 0.015285680 -0.000259437 19 8 0.002485651 -0.004405733 0.058693022 ------------------------------------------------------------------- Cartesian Forces: Max 0.063939276 RMS 0.022338411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040532961 RMS 0.013276076 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00236 0.00236 0.00237 0.00248 Eigenvalues --- 0.00251 0.00859 0.01118 0.01432 0.01655 Eigenvalues --- 0.01845 0.03993 0.04586 0.05471 0.06505 Eigenvalues --- 0.07208 0.07969 0.08464 0.10065 0.10343 Eigenvalues --- 0.11475 0.12546 0.13374 0.15276 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.18096 0.20318 0.24030 0.24996 0.26640 Eigenvalues --- 0.27192 0.27694 0.28261 0.28516 0.36876 Eigenvalues --- 0.37202 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.48149 0.56844 1.07158 Eigenvalues --- 1.18738 RFO step: Lambda=-7.74761206D-02 EMin= 2.34526606D-03 Quartic linear search produced a step of 0.05933. Iteration 1 RMS(Cart)= 0.13451852 RMS(Int)= 0.00752281 Iteration 2 RMS(Cart)= 0.01458473 RMS(Int)= 0.00218447 Iteration 3 RMS(Cart)= 0.00006318 RMS(Int)= 0.00218417 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00218417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53897 0.00968 -0.00091 0.00706 0.00644 2.54541 R2 2.03624 0.00480 0.00056 0.01161 0.01217 2.04841 R3 2.80286 0.00444 -0.00427 -0.00273 -0.00697 2.79589 R4 2.03537 0.00493 0.00053 0.01181 0.01233 2.04770 R5 2.79939 0.00753 -0.00440 0.00728 0.00313 2.80252 R6 2.04203 0.01025 0.00079 0.02391 0.02470 2.06673 R7 2.66507 0.00528 -0.00969 -0.00792 -0.01813 2.64694 R8 4.02688 0.00040 0.00523 -0.00024 0.00593 4.03281 R9 2.03977 0.01158 0.00070 0.02662 0.02733 2.06710 R10 2.62719 0.01695 -0.01118 0.02685 0.01559 2.64278 R11 3.46167 -0.02489 -0.00365 -0.10907 -0.11308 3.34858 R12 3.81743 -0.03333 -0.00963 -0.23154 -0.24221 3.57522 R13 2.47103 0.03104 -0.01737 0.04779 0.03042 2.50144 R14 2.46894 0.04053 -0.01745 0.07316 0.05571 2.52465 R15 2.01173 0.01105 -0.00041 0.02315 0.02274 2.03447 R16 2.00815 0.01013 -0.00055 0.02084 0.02030 2.02844 R17 2.01368 0.01151 -0.00033 0.02432 0.02399 2.03768 R18 2.01185 0.01092 -0.00040 0.02289 0.02249 2.03434 R19 2.70384 0.00757 0.00198 0.01057 0.01255 2.71639 R20 2.71538 0.03788 0.00245 0.03782 0.04072 2.75610 A1 2.12451 0.00329 0.00121 0.02102 0.02287 2.14738 A2 2.08486 -0.00052 -0.00041 -0.01389 -0.01559 2.06927 A3 2.07381 -0.00277 -0.00080 -0.00712 -0.00728 2.06654 A4 2.12508 0.00606 0.00123 0.02868 0.03043 2.15551 A5 2.08725 -0.00680 -0.00031 -0.03203 -0.03342 2.05383 A6 2.07086 0.00074 -0.00092 0.00335 0.00296 2.07382 A7 1.92783 0.00025 0.00068 0.02455 0.02351 1.95134 A8 1.90820 0.00996 -0.00008 0.07035 0.06975 1.97795 A9 1.72090 0.01022 0.00281 0.02939 0.03449 1.75539 A10 1.95065 0.00763 0.00156 0.03877 0.03242 1.98308 A11 2.04669 -0.01227 -0.00202 -0.07597 -0.07854 1.96815 A12 1.89421 -0.01428 -0.00272 -0.07896 -0.08349 1.81072 A13 1.93520 0.00241 0.00093 0.04710 0.04238 1.97758 A14 1.93065 0.01082 0.00080 0.07412 0.07239 2.00304 A15 1.56961 0.00398 0.00120 0.01690 0.02141 1.59102 A16 1.96422 0.01162 0.00209 0.06162 0.05094 2.01515 A17 1.89638 -0.00863 -0.00179 -0.07956 -0.08274 1.81364 A18 2.12884 -0.02008 -0.00298 -0.11246 -0.11602 2.01282 A19 1.85287 0.00557 0.00144 0.02115 0.02143 1.87430 A20 2.27098 0.03062 0.00149 0.09339 0.09533 2.36630 A21 2.15931 -0.03620 -0.00293 -0.11468 -0.11706 2.04225 A22 1.85621 0.00417 0.00167 0.02730 0.02842 1.88463 A23 2.26296 0.03075 0.00112 0.08812 0.08945 2.35241 A24 2.16387 -0.03496 -0.00280 -0.11557 -0.11807 2.04580 A25 2.09160 0.00595 -0.00012 0.02369 0.02299 2.11459 A26 2.08394 0.00520 -0.00042 0.02009 0.01908 2.10302 A27 2.10647 -0.01137 0.00047 -0.04668 -0.04680 2.05967 A28 2.08834 0.00516 -0.00025 0.02002 0.01899 2.10734 A29 2.08671 0.00592 -0.00031 0.02308 0.02198 2.10869 A30 2.10663 -0.01138 0.00048 -0.04689 -0.04720 2.05942 A31 1.52800 0.02797 0.01172 0.12396 0.13631 1.66431 A32 1.77341 -0.01849 -0.00593 -0.06751 -0.07298 1.70043 A33 2.38653 -0.00893 -0.00162 -0.04384 -0.04379 2.34274 A34 1.99375 0.01179 0.00286 0.04901 0.05088 2.04463 D1 -0.00557 -0.00088 -0.00022 -0.00372 -0.00414 -0.00971 D2 3.13685 -0.00124 -0.00019 0.00327 0.00355 3.14040 D3 3.13849 0.00015 -0.00012 -0.00609 -0.00702 3.13147 D4 -0.00227 -0.00020 -0.00009 0.00091 0.00067 -0.00161 D5 -3.13578 0.00511 0.00030 0.04220 0.04315 -3.09263 D6 0.99394 -0.01141 -0.00203 -0.07061 -0.07195 0.92199 D7 -0.98149 -0.00331 -0.00026 -0.01858 -0.01826 -0.99975 D8 0.00821 0.00610 0.00039 0.03987 0.04036 0.04857 D9 -2.14526 -0.01041 -0.00194 -0.07295 -0.07474 -2.22000 D10 2.16250 -0.00232 -0.00016 -0.02092 -0.02105 2.14145 D11 3.10448 -0.00933 -0.00146 -0.07585 -0.07892 3.02555 D12 -0.98687 0.01552 0.00241 0.09353 0.09556 -0.89131 D13 1.18475 -0.00196 -0.00012 -0.00333 -0.00400 1.18074 D14 -0.03631 -0.00968 -0.00142 -0.06908 -0.07162 -0.10794 D15 2.15553 0.01517 0.00244 0.10030 0.10286 2.25839 D16 -1.95604 -0.00231 -0.00009 0.00344 0.00329 -1.95275 D17 -0.87752 0.00393 0.00015 0.02197 0.02439 -0.85313 D18 2.27219 0.00437 0.00048 0.04186 0.04577 2.31797 D19 -3.01741 -0.00847 -0.00166 -0.08436 -0.08818 -3.10559 D20 0.13230 -0.00803 -0.00133 -0.06447 -0.06679 0.06551 D21 0.98200 0.01357 0.00211 0.05103 0.05221 1.03421 D22 -2.15147 0.01401 0.00244 0.07091 0.07359 -2.07788 D23 2.99512 0.00083 -0.00019 0.01491 0.01410 3.00922 D24 0.59818 0.00583 -0.00074 0.03918 0.03825 0.63644 D25 -1.22162 0.00242 0.00167 0.03004 0.02840 -1.19322 D26 2.66463 0.00742 0.00111 0.05431 0.05254 2.71718 D27 1.00865 -0.01008 -0.00055 -0.05049 -0.04867 0.95998 D28 -1.38828 -0.00507 -0.00111 -0.02622 -0.02452 -1.41280 D29 0.84292 -0.00844 -0.00164 -0.05650 -0.06243 0.78049 D30 -2.28015 -0.00560 -0.00090 -0.04586 -0.05046 -2.33061 D31 3.01832 0.01164 0.00158 0.10789 0.11151 3.12984 D32 -0.10474 0.01448 0.00232 0.11852 0.12348 0.01874 D33 -0.96342 -0.01074 -0.00224 -0.07230 -0.07232 -1.03574 D34 2.19670 -0.00790 -0.00150 -0.06167 -0.06035 2.13635 D35 -1.40647 -0.00473 -0.00242 -0.02502 -0.02683 -1.43330 D36 2.92071 -0.00757 -0.00364 -0.07050 -0.06704 2.85367 D37 0.59159 0.00544 -0.00141 0.04461 0.03874 0.63033 D38 0.02724 0.00375 0.00115 0.02462 0.02514 0.05238 D39 -3.13156 0.00195 0.00049 0.01735 0.01800 -3.11355 D40 -3.12182 0.00372 0.00086 0.00750 0.00942 -3.11239 D41 0.00257 0.00192 0.00019 0.00022 0.00229 0.00486 D42 1.99998 0.01177 0.00276 0.13335 0.13624 2.13622 D43 -1.19353 0.00637 0.00070 0.06832 0.06922 -1.12431 D44 -1.13224 0.01204 0.00313 0.15554 0.15847 -0.97377 D45 1.95743 0.00663 0.00108 0.09051 0.09145 2.04888 D46 -2.06181 -0.01539 -0.00383 -0.17533 -0.17906 -2.24086 D47 1.13836 -0.00915 -0.00151 -0.10015 -0.10165 1.03671 D48 1.10123 -0.01263 -0.00299 -0.16487 -0.16788 0.93335 D49 -1.98179 -0.00639 -0.00068 -0.08969 -0.09047 -2.07226 D50 0.49554 -0.00051 0.00127 -0.01245 -0.01115 0.48439 D51 -1.23043 -0.01882 -0.00938 -0.10800 -0.11725 -1.34768 Item Value Threshold Converged? Maximum Force 0.040533 0.000450 NO RMS Force 0.013276 0.000300 NO Maximum Displacement 0.634851 0.001800 NO RMS Displacement 0.142879 0.001200 NO Predicted change in Energy=-5.899501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921178 -0.876204 0.109452 2 6 0 -3.955878 -0.203389 1.275835 3 1 0 -4.872076 0.141840 1.740139 4 1 0 -4.812486 -1.132265 -0.451790 5 6 0 -2.606577 -1.284991 -0.432494 6 1 0 -2.703236 -1.778483 -1.403697 7 6 0 -2.663541 0.082792 1.944668 8 1 0 -2.763835 0.728767 2.821701 9 6 0 -1.826331 -1.999908 0.485150 10 6 0 -1.829992 -1.028143 2.108431 11 6 0 -1.114081 -3.115216 0.453723 12 6 0 -1.110191 -1.523820 3.118899 13 1 0 -0.067240 -1.763760 2.987005 14 1 0 -1.581487 -1.809712 4.043593 15 1 0 -0.065584 -3.113610 0.698075 16 1 0 -1.591939 -4.062231 0.289369 17 16 0 -1.630279 0.608263 -0.561696 18 8 0 -0.342095 0.071742 -0.906656 19 8 0 -2.197203 1.195600 0.646920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346973 0.000000 3 H 2.144706 1.083596 0.000000 4 H 1.083969 2.140392 2.536030 0.000000 5 C 1.479523 2.430816 3.447995 2.211274 0.000000 6 H 2.141753 3.351108 4.274952 2.402636 1.093669 7 C 2.422672 1.483027 2.218771 3.440543 2.743169 8 H 3.357332 2.163234 2.441094 4.286742 3.830110 9 C 2.406707 2.896141 3.929204 3.247735 1.400700 10 C 2.896905 2.427514 3.280057 3.932028 2.669336 11 C 3.607144 4.150953 5.136712 4.293046 2.522428 12 C 4.168672 3.638454 4.339030 5.158500 3.861166 13 H 4.890900 4.525965 5.317183 5.894189 4.286074 14 H 4.671515 3.984781 4.465695 5.577343 4.621850 15 H 4.496450 4.892604 5.897984 5.270768 3.328465 16 H 3.950758 4.631628 5.526142 4.416553 3.043622 17 S 2.811103 3.073062 4.003154 3.628768 2.134071 18 O 3.839390 4.230649 5.247015 4.651982 2.682058 19 O 2.748333 2.333590 3.075790 3.669581 2.736066 6 7 8 9 10 6 H 0.000000 7 C 3.831118 0.000000 8 H 4.913651 1.093861 0.000000 9 C 2.094214 2.677452 3.712688 0.000000 10 C 3.696025 1.398499 2.113658 1.891925 0.000000 11 C 2.786086 3.853699 4.806788 1.323706 2.757981 12 C 4.801720 2.524463 2.810162 2.770587 1.335985 13 H 5.121226 3.352163 3.675818 3.067482 2.102456 14 H 5.561678 3.026201 3.055297 3.571923 2.101775 15 H 3.627288 4.303529 5.153078 2.094254 3.074315 16 H 3.052369 4.590158 5.544340 2.084813 3.545609 17 S 2.748955 2.761451 3.570273 2.817247 3.138038 18 O 3.040620 3.676858 4.494125 2.903760 3.537561 19 O 3.647776 1.771995 2.295361 3.221023 2.686241 11 12 13 14 15 11 C 0.000000 12 C 3.104146 0.000000 13 H 3.056114 1.078293 0.000000 14 H 3.848373 1.076528 1.847007 0.000000 15 H 1.076595 3.078803 2.657311 3.897512 0.000000 16 H 1.073405 3.831691 3.858098 4.378144 1.843009 17 S 3.893819 4.285212 4.545642 5.201698 4.229377 18 O 3.550112 4.397828 4.313376 5.438835 3.577442 19 O 4.449001 3.832430 4.332500 4.576942 4.807880 16 17 18 19 16 H 0.000000 17 S 4.747556 0.000000 18 O 4.481330 1.437453 0.000000 19 O 5.304618 1.458465 2.667973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312116 -0.905397 1.724844 2 6 0 -0.008989 -1.884378 0.857191 3 1 0 -0.003472 -2.937008 1.114332 4 1 0 0.593483 -1.096759 2.754020 5 6 0 0.280350 0.496489 1.252940 6 1 0 0.606411 1.194034 2.029617 7 6 0 -0.377748 -1.487597 -0.523371 8 1 0 -0.512344 -2.338862 -1.196991 9 6 0 -0.934254 0.852368 0.652900 10 6 0 -1.359609 -0.495099 -0.605188 11 6 0 -1.773805 1.871187 0.749652 12 6 0 -2.475962 -0.332403 -1.320829 13 1 0 -2.646780 0.575500 -1.876931 14 1 0 -3.279816 -1.045752 -1.258674 15 1 0 -2.032068 2.463825 -0.111242 16 1 0 -2.298091 2.059729 1.667134 17 16 0 1.643259 0.389154 -0.385724 18 8 0 1.385941 1.720856 -0.861778 19 8 0 1.277551 -0.944879 -0.848036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107943 1.0670621 0.9164576 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 348.3388521917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990087 -0.131049 -0.008363 -0.049848 Ang= -16.15 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) = 0.137212687992 A.U. after 19 cycles NFock= 18 Conv=0.60D-08 -V/T= 1.0040 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 0.004495147 -0.000970473 -0.005703850 2 6 -0.002603160 -0.001165081 0.005358382 3 1 0.000674397 0.002421601 -0.000433529 4 1 -0.000125176 0.001919205 -0.002633595 5 6 -0.043463814 0.003893180 0.005926596 6 1 0.008153490 0.006907124 -0.008872428 7 6 -0.053411845 0.012482316 -0.004565969 8 1 0.008639695 0.014304045 -0.004623504 9 6 0.026024124 0.035688720 0.047028340 10 6 0.042768485 -0.024809023 -0.053373236 11 6 -0.000929097 0.003322372 0.008467544 12 6 -0.010814659 -0.000721945 -0.014822938 13 1 -0.000937010 -0.015344300 -0.001714123 14 1 0.005950047 0.011385881 0.009504635 15 1 -0.000613788 -0.006518403 0.013271495 16 1 0.005999262 -0.003795740 -0.014112095 17 16 0.008246285 -0.037870536 -0.047513381 18 8 0.005099629 0.008965146 0.002696849 19 8 -0.003152012 -0.010094088 0.066114808 ------------------------------------------------------------------- Cartesian Forces: Max 0.066114808 RMS 0.020844598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050012557 RMS 0.010091806 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.85D-02 DEPred=-5.90D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1086D+00 Trust test= 1.16D+00 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00236 0.00237 0.00238 0.00293 Eigenvalues --- 0.00317 0.00872 0.01056 0.01401 0.01627 Eigenvalues --- 0.01858 0.02938 0.04202 0.05046 0.05552 Eigenvalues --- 0.07039 0.07472 0.08956 0.09263 0.10699 Eigenvalues --- 0.11628 0.12532 0.13951 0.15213 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16154 Eigenvalues --- 0.18856 0.21013 0.24846 0.25059 0.26644 Eigenvalues --- 0.27481 0.27644 0.28479 0.35283 0.37181 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38126 0.48582 0.63992 1.03882 Eigenvalues --- 1.18985 RFO step: Lambda=-6.32103502D-02 EMin= 1.70970487D-03 Quartic linear search produced a step of 1.30572. Iteration 1 RMS(Cart)= 0.19237312 RMS(Int)= 0.05669996 Iteration 2 RMS(Cart)= 0.06146694 RMS(Int)= 0.02353999 Iteration 3 RMS(Cart)= 0.03742715 RMS(Int)= 0.00756822 Iteration 4 RMS(Cart)= 0.00155934 RMS(Int)= 0.00751839 Iteration 5 RMS(Cart)= 0.00000315 RMS(Int)= 0.00751839 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00751839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54541 0.00775 0.00841 0.00557 0.01867 2.56408 R2 2.04841 0.00101 0.01589 0.00039 0.01628 2.06468 R3 2.79589 -0.00028 -0.00910 -0.01499 -0.02300 2.77289 R4 2.04770 0.00002 0.01611 -0.00328 0.01283 2.06053 R5 2.80252 0.00011 0.00408 -0.01384 -0.00692 2.79560 R6 2.06673 0.00404 0.03225 0.00745 0.03970 2.10643 R7 2.64694 0.02164 -0.02368 0.09547 0.06832 2.71526 R8 4.03281 -0.01258 0.00774 -0.10761 -0.09896 3.93385 R9 2.06710 0.00395 0.03568 0.00613 0.04181 2.10890 R10 2.64278 0.02452 0.02036 0.09448 0.11527 2.75805 R11 3.34858 -0.03353 -0.14765 -0.20625 -0.35532 2.99326 R12 3.57522 -0.05001 -0.31626 -0.38151 -0.70176 2.87346 R13 2.50144 0.00811 0.03971 0.00573 0.04545 2.54689 R14 2.52465 -0.00671 0.07274 -0.07006 0.00268 2.52732 R15 2.03447 0.00240 0.02970 0.00068 0.03037 2.06484 R16 2.02844 0.00284 0.02650 0.00285 0.02935 2.05779 R17 2.03768 0.00272 0.03133 0.00148 0.03281 2.07049 R18 2.03434 0.00254 0.02937 0.00123 0.03060 2.06494 R19 2.71639 0.00058 0.01639 0.00144 0.01784 2.73423 R20 2.75610 0.03848 0.05317 0.04674 0.09899 2.85508 A1 2.14738 0.00093 0.02986 0.00703 0.03865 2.18602 A2 2.06927 0.00001 -0.02035 -0.01472 -0.03859 2.03068 A3 2.06654 -0.00094 -0.00950 0.00769 -0.00006 2.06648 A4 2.15551 0.00358 0.03973 0.01657 0.05695 2.21246 A5 2.05383 -0.00514 -0.04363 -0.03138 -0.07683 1.97699 A6 2.07382 0.00155 0.00386 0.01474 0.01951 2.09333 A7 1.95134 0.00037 0.03070 -0.00432 0.02359 1.97493 A8 1.97795 0.00264 0.09107 0.00202 0.08876 2.06671 A9 1.75539 0.01013 0.04503 0.03870 0.09038 1.84577 A10 1.98308 0.00575 0.04233 0.02851 0.04055 2.02362 A11 1.96815 -0.00792 -0.10255 -0.01487 -0.12027 1.84788 A12 1.81072 -0.01198 -0.10901 -0.05392 -0.16460 1.64612 A13 1.97758 0.00281 0.05533 0.00053 0.04345 2.02103 A14 2.00304 0.00112 0.09452 -0.01370 0.07033 2.07337 A15 1.59102 0.00857 0.02796 0.05677 0.09384 1.68486 A16 2.01515 0.00624 0.06651 0.01987 0.04523 2.06039 A17 1.81364 -0.00544 -0.10804 0.00083 -0.11476 1.69888 A18 2.01282 -0.01514 -0.15149 -0.06154 -0.21041 1.80241 A19 1.87430 0.00361 0.02799 0.02808 0.05146 1.92576 A20 2.36630 0.00774 0.12447 -0.00691 0.11936 2.48566 A21 2.04225 -0.01136 -0.15284 -0.02133 -0.17178 1.87048 A22 1.88463 0.00862 0.03711 0.05216 0.08819 1.97282 A23 2.35241 0.00342 0.11680 -0.02707 0.09024 2.44265 A24 2.04580 -0.01206 -0.15417 -0.02472 -0.17842 1.86738 A25 2.11459 0.00160 0.03002 0.00217 0.03121 2.14580 A26 2.10302 0.00556 0.02492 0.03158 0.05552 2.15854 A27 2.05967 -0.00701 -0.06111 -0.02146 -0.08354 1.97612 A28 2.10734 0.00016 0.02480 -0.00541 0.01828 2.12562 A29 2.10869 0.00577 0.02871 0.03211 0.05971 2.16840 A30 2.05942 -0.00582 -0.06163 -0.01245 -0.07519 1.98423 A31 1.66431 0.01384 0.17799 0.02140 0.20014 1.86445 A32 1.70043 -0.01089 -0.09530 -0.02884 -0.12382 1.57661 A33 2.34274 -0.00652 -0.05718 -0.04267 -0.08953 2.25320 A34 2.04463 0.00575 0.06643 0.02754 0.09388 2.13851 D1 -0.00971 -0.00008 -0.00540 0.00062 -0.00674 -0.01645 D2 3.14040 0.00098 0.00463 0.01089 0.01561 -3.12717 D3 3.13147 0.00043 -0.00916 0.00410 -0.00946 3.12201 D4 -0.00161 0.00148 0.00087 0.01437 0.01289 0.01129 D5 -3.09263 0.00273 0.05634 -0.00143 0.05545 -3.03718 D6 0.92199 -0.00801 -0.09395 -0.03932 -0.12938 0.79261 D7 -0.99975 -0.00057 -0.02384 0.00134 -0.02238 -1.02213 D8 0.04857 0.00321 0.05270 0.00189 0.05294 0.10150 D9 -2.22000 -0.00752 -0.09759 -0.03600 -0.13189 -2.35189 D10 2.14145 -0.00009 -0.02748 0.00465 -0.02490 2.11656 D11 3.02555 -0.00467 -0.10305 0.00675 -0.10048 2.92508 D12 -0.89131 0.00929 0.12478 0.02319 0.14258 -0.74873 D13 1.18074 -0.00299 -0.00523 -0.01996 -0.02595 1.15479 D14 -0.10794 -0.00368 -0.09352 0.01650 -0.08005 -0.18798 D15 2.25839 0.01028 0.13431 0.03294 0.16301 2.42140 D16 -1.95275 -0.00199 0.00430 -0.01022 -0.00552 -1.95827 D17 -0.85313 0.00254 0.03184 0.00531 0.04742 -0.80570 D18 2.31797 0.00329 0.05977 0.01235 0.08337 2.40134 D19 -3.10559 -0.00563 -0.11514 -0.01635 -0.13487 3.04273 D20 0.06551 -0.00488 -0.08721 -0.00931 -0.09892 -0.03341 D21 1.03421 0.00895 0.06817 0.02220 0.08890 1.12311 D22 -2.07788 0.00971 0.09609 0.02924 0.12485 -1.95303 D23 3.00922 -0.00210 0.01842 -0.00913 0.00420 3.01342 D24 0.63644 0.00370 0.04995 0.03710 0.08453 0.72096 D25 -1.19322 0.00071 0.03708 0.00178 0.02365 -1.16957 D26 2.71718 0.00652 0.06861 0.04801 0.10397 2.82115 D27 0.95998 -0.00470 -0.06355 -0.00755 -0.06082 0.89916 D28 -1.41280 0.00110 -0.03202 0.03868 0.01950 -1.39330 D29 0.78049 -0.00490 -0.08151 0.00623 -0.08981 0.69068 D30 -2.33061 -0.00384 -0.06589 -0.00961 -0.08710 -2.41770 D31 3.12984 0.00776 0.14560 0.01388 0.15829 -2.99506 D32 0.01874 0.00881 0.16123 -0.00196 0.16100 0.17974 D33 -1.03574 -0.00734 -0.09443 -0.02023 -0.11058 -1.14632 D34 2.13635 -0.00629 -0.07881 -0.03607 -0.10787 2.02848 D35 -1.43330 0.00172 -0.03503 0.01813 -0.01242 -1.44571 D36 2.85367 -0.00288 -0.08754 0.00150 -0.06092 2.79274 D37 0.63033 0.00350 0.05059 0.01657 0.04765 0.67798 D38 0.05238 0.00201 0.03282 -0.00573 0.02414 0.07652 D39 -3.11355 0.00140 0.02351 0.00657 0.02614 -3.08741 D40 -3.11239 0.00174 0.01231 -0.01117 0.00556 -3.10683 D41 0.00486 0.00113 0.00299 0.00112 0.00756 0.01242 D42 2.13622 0.01153 0.17790 0.06098 0.24050 2.37672 D43 -1.12431 0.01252 0.09038 0.18274 0.27482 -0.84949 D44 -0.97377 0.01212 0.20692 0.06790 0.27313 -0.70064 D45 2.04888 0.01310 0.11941 0.18967 0.30744 2.35633 D46 -2.24086 -0.01317 -0.23380 -0.03944 -0.27451 -2.51538 D47 1.03671 -0.01361 -0.13273 -0.16305 -0.29714 0.73957 D48 0.93335 -0.01234 -0.21920 -0.05735 -0.27518 0.65817 D49 -2.07226 -0.01278 -0.11813 -0.18095 -0.29781 -2.37007 D50 0.48439 -0.00270 -0.01456 -0.03229 -0.04495 0.43944 D51 -1.34768 -0.00883 -0.15310 -0.01640 -0.17099 -1.51867 Item Value Threshold Converged? Maximum Force 0.050013 0.000450 NO RMS Force 0.010092 0.000300 NO Maximum Displacement 1.149911 0.001800 NO RMS Displacement 0.265352 0.001200 NO Predicted change in Energy=-1.117228D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.066216 -0.804189 0.070154 2 6 0 -4.123918 -0.128378 1.245314 3 1 0 -5.012909 0.300835 1.708360 4 1 0 -4.921363 -1.024486 -0.573219 5 6 0 -2.738185 -1.263222 -0.352628 6 1 0 -2.734851 -1.716975 -1.370764 7 6 0 -2.802744 0.036810 1.890091 8 1 0 -2.763120 0.762069 2.737351 9 6 0 -1.891804 -1.896466 0.620607 10 6 0 -1.885704 -1.098338 1.914856 11 6 0 -1.045181 -2.931742 0.787591 12 6 0 -1.029743 -1.705102 2.744199 13 1 0 -0.095425 -2.150478 2.384817 14 1 0 -1.228857 -1.895986 3.801531 15 1 0 -0.088121 -2.838967 1.306581 16 1 0 -1.275024 -3.953729 0.490110 17 16 0 -1.564705 0.450775 -0.489215 18 8 0 -0.207959 0.011105 -0.732986 19 8 0 -2.179396 0.983740 0.783875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356854 0.000000 3 H 2.191125 1.090385 0.000000 4 H 1.092582 2.178530 2.640163 0.000000 5 C 1.467352 2.400322 3.445042 2.207243 0.000000 6 H 2.163783 3.361104 4.329217 2.428262 1.114677 7 C 2.369771 1.479367 2.233286 3.418011 2.593076 8 H 3.356362 2.206998 2.516567 4.337011 3.694644 9 C 2.494821 2.915257 3.968959 3.371023 1.436853 10 C 2.871251 2.529567 3.432162 3.925710 2.428043 11 C 3.764020 4.188911 5.200022 4.529262 2.636346 12 C 4.145157 3.782410 4.578466 5.158798 3.564319 13 H 4.789295 4.649313 5.536080 5.771266 3.907047 14 H 4.813087 4.247359 4.850406 5.790730 4.464919 15 H 4.636196 4.861965 5.854341 5.494198 3.501255 16 H 4.229269 4.829062 5.792860 4.796553 3.176457 17 S 2.854012 3.145407 4.091691 3.667507 2.081705 18 O 4.024411 4.389517 5.397375 4.828473 2.858430 19 O 2.695585 2.287116 3.057749 3.659653 2.579287 6 7 8 9 10 6 H 0.000000 7 C 3.703181 0.000000 8 H 4.798237 1.115984 0.000000 9 C 2.169909 2.485751 3.508220 0.000000 10 C 3.449502 1.459499 2.215282 1.520567 0.000000 11 C 2.998189 3.621717 4.516317 1.347757 2.310535 12 C 4.454262 2.628172 3.015224 2.299872 1.337400 13 H 4.610736 3.515474 3.965326 2.530600 2.129075 14 H 5.390056 3.141086 3.248338 3.249273 2.151100 15 H 3.928386 3.997468 4.708522 2.147589 2.575090 16 H 3.255305 4.496474 5.431692 2.151692 3.249013 17 S 2.616393 2.713891 3.455985 2.616914 2.877907 18 O 3.127012 3.689729 4.374475 2.882079 3.325170 19 O 3.499266 1.583967 2.050839 2.899129 2.387555 11 12 13 14 15 11 C 0.000000 12 C 2.309372 0.000000 13 H 2.015823 1.095658 0.000000 14 H 3.192235 1.092719 1.832078 0.000000 15 H 1.092667 2.058895 1.279321 2.900908 0.000000 16 H 1.088936 3.193338 2.869335 3.898968 1.821554 17 S 3.652610 3.922876 4.145523 4.902100 4.028347 18 O 3.416642 3.963774 3.795498 5.024049 3.506723 19 O 4.076451 3.520573 4.090143 4.278153 4.388591 16 17 18 19 16 H 0.000000 17 S 4.521354 0.000000 18 O 4.284215 1.446891 0.000000 19 O 5.028199 1.510846 2.670851 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000034 -1.326110 1.300810 2 6 0 0.934533 -2.015480 0.133962 3 1 0 1.388635 -2.983808 -0.078340 4 1 0 1.514254 -1.662792 2.204114 5 6 0 0.321989 -0.025087 1.327559 6 1 0 0.497435 0.541295 2.271453 7 6 0 0.185982 -1.303041 -0.924635 8 1 0 0.284992 -1.721033 -1.954634 9 6 0 -1.001308 0.067723 0.775456 10 6 0 -1.061500 -0.631869 -0.573274 11 6 0 -2.216927 0.604782 0.999702 12 6 0 -2.295345 -0.446694 -1.054914 13 1 0 -2.833209 0.497786 -0.916620 14 1 0 -2.896814 -1.230033 -1.522513 15 1 0 -2.805961 1.089428 0.217347 16 1 0 -2.742055 0.534183 1.951036 17 16 0 1.202224 1.102243 -0.184992 18 8 0 0.435645 2.324280 -0.296689 19 8 0 1.208403 -0.105060 -1.093308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3506344 1.2209539 0.9598676 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 355.4105122251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963683 -0.180199 -0.038850 -0.193219 Ang= -30.98 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) = 0.889676549570E-01 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0026 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 -0.001266134 0.000195052 0.005392947 2 6 -0.007506618 -0.015013692 0.000302332 3 1 0.004866694 -0.001913152 -0.004140800 4 1 0.003259429 0.003787864 0.002467921 5 6 -0.002231018 -0.006119706 -0.042753277 6 1 0.001321091 0.000588631 0.006549132 7 6 -0.003324161 0.040704496 0.006895622 8 1 -0.000408709 -0.007738852 0.000343406 9 6 0.024681121 0.002943822 0.020741903 10 6 0.016540773 -0.010257764 -0.008765335 11 6 -0.024166736 -0.038168731 -0.065805489 12 6 -0.017327786 0.037865164 0.069566452 13 1 0.002335111 0.000723771 0.018670848 14 1 0.008141596 0.014977496 -0.001613702 15 1 -0.000602411 -0.015629468 -0.008909202 16 1 0.008222250 0.007978986 -0.013344749 17 16 -0.000096574 -0.026209878 -0.042610968 18 8 -0.005178201 -0.000604125 0.003922767 19 8 -0.007259717 0.011890085 0.053090191 ------------------------------------------------------------------- Cartesian Forces: Max 0.069566452 RMS 0.021095651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.156836347 RMS 0.032196984 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.82D-02 DEPred=-1.12D-01 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.40D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00264 0.00272 Eigenvalues --- 0.00296 0.00792 0.00900 0.01326 0.01615 Eigenvalues --- 0.02008 0.03569 0.03736 0.05677 0.06020 Eigenvalues --- 0.07373 0.08428 0.09137 0.10376 0.10715 Eigenvalues --- 0.12211 0.13633 0.14595 0.15467 0.15984 Eigenvalues --- 0.16000 0.16000 0.16008 0.16056 0.16911 Eigenvalues --- 0.19244 0.21424 0.24969 0.26578 0.27436 Eigenvalues --- 0.27760 0.28419 0.31995 0.37164 0.37199 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37374 0.48875 0.59110 0.70106 1.00762 Eigenvalues --- 1.18914 RFO step: Lambda=-1.11331208D-01 EMin= 2.36277785D-03 Quartic linear search produced a step of -0.26181. Iteration 1 RMS(Cart)= 0.18398489 RMS(Int)= 0.01044278 Iteration 2 RMS(Cart)= 0.02175618 RMS(Int)= 0.00126549 Iteration 3 RMS(Cart)= 0.00038299 RMS(Int)= 0.00125304 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00125304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56408 -0.00585 -0.00489 0.00119 -0.00524 2.55884 R2 2.06468 -0.00477 -0.00426 0.00157 -0.00269 2.06199 R3 2.77289 0.00038 0.00602 -0.00860 -0.00290 2.76999 R4 2.06053 -0.00648 -0.00336 -0.00099 -0.00435 2.05618 R5 2.79560 0.00225 0.00181 0.00693 0.00773 2.80333 R6 2.10643 -0.00622 -0.01039 0.00856 -0.00183 2.10460 R7 2.71526 0.02042 -0.01789 0.03977 0.02257 2.73783 R8 3.93385 -0.01427 0.02591 -0.05891 -0.03284 3.90101 R9 2.10890 -0.00478 -0.01095 0.01128 0.00034 2.10924 R10 2.75805 0.01595 -0.03018 0.05374 0.02329 2.78134 R11 2.99326 -0.01328 0.09303 -0.15425 -0.06077 2.93250 R12 2.87346 0.11477 0.18373 0.00832 0.19266 3.06612 R13 2.54689 0.01389 -0.01190 0.03871 0.02681 2.57370 R14 2.52732 0.02503 -0.00070 0.04749 0.04679 2.57411 R15 2.06484 -0.00609 -0.00795 0.00677 -0.00118 2.06366 R16 2.05779 -0.00558 -0.00768 0.00655 -0.00113 2.05666 R17 2.07049 -0.00443 -0.00859 0.00933 0.00074 2.07123 R18 2.06494 -0.00566 -0.00801 0.00721 -0.00080 2.06414 R19 2.73423 -0.00533 -0.00467 0.00193 -0.00274 2.73149 R20 2.85508 0.04263 -0.02592 0.04666 0.02167 2.87675 A1 2.18602 -0.00651 -0.01012 0.00585 -0.00459 2.18143 A2 2.03068 0.01013 0.01010 0.00123 0.01184 2.04252 A3 2.06648 -0.00364 0.00002 -0.00713 -0.00743 2.05905 A4 2.21246 -0.00509 -0.01491 0.01115 -0.00373 2.20873 A5 1.97699 0.00766 0.02012 -0.01026 0.00961 1.98660 A6 2.09333 -0.00274 -0.00511 -0.00183 -0.00702 2.08631 A7 1.97493 0.00200 -0.00618 0.01717 0.01051 1.98545 A8 2.06671 0.00337 -0.02324 0.05335 0.03062 2.09733 A9 1.84577 -0.00438 -0.02366 0.01611 -0.00824 1.83753 A10 2.02362 -0.00863 -0.01062 -0.00674 -0.01278 2.01085 A11 1.84788 0.00058 0.03149 -0.05468 -0.02228 1.82560 A12 1.64612 0.00833 0.04309 -0.05636 -0.01332 1.63281 A13 2.02103 0.00400 -0.01138 0.02404 0.01320 2.03423 A14 2.07337 0.00713 -0.01841 0.04848 0.03198 2.10535 A15 1.68486 -0.00525 -0.02457 0.02648 0.00102 1.68589 A16 2.06039 -0.01385 -0.01184 -0.01063 -0.01758 2.04281 A17 1.69888 0.00178 0.03005 -0.06230 -0.03072 1.66815 A18 1.80241 0.00875 0.05509 -0.07918 -0.02546 1.77695 A19 1.92576 -0.01496 -0.01347 -0.01548 -0.02804 1.89772 A20 2.48566 -0.13849 -0.03125 -0.13050 -0.16203 2.32363 A21 1.87048 0.15340 0.04497 0.14525 0.18960 2.06008 A22 1.97282 -0.01973 -0.02309 -0.01109 -0.03399 1.93883 A23 2.44265 -0.13718 -0.02363 -0.13743 -0.16114 2.28152 A24 1.86738 0.15684 0.04671 0.14833 0.19494 2.06231 A25 2.14580 0.02272 -0.00817 0.05678 0.04818 2.19398 A26 2.15854 -0.01014 -0.01454 0.00241 -0.01255 2.14599 A27 1.97612 -0.01135 0.02187 -0.05457 -0.03312 1.94300 A28 2.12562 0.02457 -0.00479 0.05573 0.05051 2.17613 A29 2.16840 -0.01065 -0.01563 0.00367 -0.01239 2.15601 A30 1.98423 -0.01222 0.01969 -0.05363 -0.03437 1.94986 A31 1.86445 -0.00386 -0.05240 0.07648 0.02409 1.88854 A32 1.57661 0.00341 0.03242 -0.02855 0.00381 1.58042 A33 2.25320 0.00271 0.02344 -0.03351 -0.01246 2.24075 A34 2.13851 -0.00077 -0.02458 0.04633 0.02112 2.15963 D1 -0.01645 -0.00075 0.00176 -0.00471 -0.00254 -0.01899 D2 -3.12717 0.00577 -0.00409 0.03113 0.02718 -3.09999 D3 3.12201 -0.00411 0.00248 -0.02383 -0.02030 3.10172 D4 0.01129 0.00241 -0.00338 0.01201 0.00942 0.02071 D5 -3.03718 0.00109 -0.01452 0.04529 0.03048 -3.00670 D6 0.79261 0.00896 0.03387 -0.03750 -0.00461 0.78800 D7 -1.02213 0.00016 0.00586 -0.00189 0.00403 -1.01810 D8 0.10150 -0.00204 -0.01386 0.02756 0.01401 0.11551 D9 -2.35189 0.00583 0.03453 -0.05523 -0.02108 -2.37297 D10 2.11656 -0.00296 0.00652 -0.01962 -0.01244 2.10412 D11 2.92508 -0.00397 0.02631 -0.07980 -0.05305 2.87203 D12 -0.74873 -0.01343 -0.03733 0.03396 -0.00177 -0.75050 D13 1.15479 -0.00413 0.00679 -0.02816 -0.02150 1.13329 D14 -0.18798 0.00212 0.02096 -0.04695 -0.02565 -0.21363 D15 2.42140 -0.00735 -0.04268 0.06682 0.02563 2.44702 D16 -1.95827 0.00196 0.00145 0.00470 0.00590 -1.95237 D17 -0.80570 -0.00086 -0.01242 0.02235 0.00758 -0.79813 D18 2.40134 -0.00744 -0.02183 0.03368 0.00896 2.41030 D19 3.04273 0.00300 0.03531 -0.07270 -0.03722 3.00551 D20 -0.03341 -0.00358 0.02590 -0.06137 -0.03584 -0.06925 D21 1.12311 0.00001 -0.02327 0.02217 -0.00187 1.12124 D22 -1.95303 -0.00657 -0.03269 0.03350 -0.00049 -1.95352 D23 3.01342 -0.00163 -0.00110 -0.00152 -0.00154 3.01188 D24 0.72096 -0.00489 -0.02213 0.02537 0.00347 0.72443 D25 -1.16957 -0.00120 -0.00619 -0.00077 -0.00417 -1.17374 D26 2.82115 -0.00446 -0.02722 0.02612 0.00085 2.82200 D27 0.89916 -0.00723 0.01592 -0.04167 -0.02724 0.87192 D28 -1.39330 -0.01049 -0.00511 -0.01477 -0.02223 -1.41553 D29 0.69068 0.00031 0.02351 -0.05161 -0.02528 0.66540 D30 -2.41770 0.00002 0.02280 -0.04597 -0.02221 -2.43991 D31 -2.99506 -0.00378 -0.04144 0.07574 0.03566 -2.95940 D32 0.17974 -0.00407 -0.04215 0.08138 0.03874 0.21848 D33 -1.14632 -0.00172 0.02895 -0.05249 -0.02225 -1.16858 D34 2.02848 -0.00200 0.02824 -0.04685 -0.01918 2.00930 D35 -1.44571 0.01227 0.00325 0.02788 0.03010 -1.41561 D36 2.79274 0.00889 0.01595 0.00995 0.02218 2.81492 D37 0.67798 0.02049 -0.01247 0.06654 0.05732 0.73530 D38 0.07652 0.00165 -0.00632 0.01657 0.01067 0.08720 D39 -3.08741 -0.00288 -0.00684 0.00811 0.00183 -3.08558 D40 -3.10683 -0.00366 -0.00146 0.00039 -0.00280 -3.10964 D41 0.01242 -0.00818 -0.00198 -0.00807 -0.01165 0.00077 D42 2.37672 -0.00222 -0.06297 0.12355 0.05975 2.43648 D43 -0.84949 0.01616 -0.07195 0.19282 0.12005 -0.72944 D44 -0.70064 -0.00527 -0.07151 0.13792 0.06724 -0.63340 D45 2.35633 0.01311 -0.08049 0.20720 0.12754 2.48386 D46 -2.51538 0.00374 0.07187 -0.14661 -0.07436 -2.58973 D47 0.73957 -0.01507 0.07779 -0.20952 -0.13135 0.60822 D48 0.65817 0.00527 0.07204 -0.13959 -0.06791 0.59026 D49 -2.37007 -0.01355 0.07797 -0.20249 -0.12491 -2.49498 D50 0.43944 0.00001 0.01177 -0.01962 -0.00875 0.43069 D51 -1.51867 0.00123 0.04477 -0.08505 -0.03974 -1.55841 Item Value Threshold Converged? Maximum Force 0.156836 0.000450 NO RMS Force 0.032197 0.000300 NO Maximum Displacement 0.910917 0.001800 NO RMS Displacement 0.197296 0.001200 NO Predicted change in Energy=-8.793731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.063774 -0.825444 0.081746 2 6 0 -4.124713 -0.156383 1.257407 3 1 0 -5.010524 0.291932 1.702689 4 1 0 -4.914875 -1.018101 -0.573340 5 6 0 -2.745061 -1.301225 -0.346325 6 1 0 -2.732782 -1.721703 -1.377534 7 6 0 -2.808236 0.011529 1.920235 8 1 0 -2.754302 0.769516 2.737771 9 6 0 -1.866347 -1.959375 0.599040 10 6 0 -1.849951 -1.104105 1.977739 11 6 0 -1.057048 -3.051448 0.513570 12 6 0 -1.027853 -1.518572 2.981655 13 1 0 -0.049929 -1.990456 2.832282 14 1 0 -1.292791 -1.463749 4.039915 15 1 0 -0.058506 -3.140196 0.946688 16 1 0 -1.352191 -3.968964 0.008073 17 16 0 -1.566927 0.390086 -0.459981 18 8 0 -0.204366 -0.024441 -0.706744 19 8 0 -2.175049 0.918372 0.831738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354081 0.000000 3 H 2.184564 1.088082 0.000000 4 H 1.091158 2.172222 2.627859 0.000000 5 C 1.465817 2.405424 3.445131 2.199952 0.000000 6 H 2.168944 3.366098 4.327887 2.429674 1.113707 7 C 2.378432 1.483457 2.230700 3.422861 2.620040 8 H 3.363492 2.219637 2.527848 4.339021 3.714795 9 C 2.526278 2.963856 4.021476 3.399116 1.448797 10 C 2.928046 2.567410 3.466092 3.988628 2.498270 11 C 3.765895 4.283137 5.312453 4.494296 2.579164 12 C 4.255199 3.797253 4.557998 5.291257 3.751199 13 H 5.003365 4.737924 5.576090 6.017594 4.224017 14 H 4.873693 4.179873 4.729332 5.882195 4.623268 15 H 4.706206 5.053091 6.072357 5.513446 3.503037 16 H 4.152088 4.876832 5.866034 4.662440 3.030266 17 S 2.829351 3.128948 4.067571 3.633813 2.064328 18 O 4.019745 4.386846 5.385593 4.816020 2.866218 19 O 2.677809 2.266601 3.031650 3.637419 2.576695 6 7 8 9 10 6 H 0.000000 7 C 3.726267 0.000000 8 H 4.810651 1.116162 0.000000 9 C 2.171184 2.552876 3.579034 0.000000 10 C 3.524013 1.471821 2.214940 1.622518 0.000000 11 C 2.855272 3.798314 4.735769 1.361944 2.562153 12 C 4.685143 2.576351 2.876709 2.564027 1.362158 13 H 4.999248 3.528177 3.865232 2.878839 2.180812 14 H 5.611494 2.994339 2.969692 3.523384 2.166181 15 H 3.816527 4.294436 5.075544 2.187118 2.901380 16 H 2.979282 4.649813 5.645384 2.156861 3.512088 17 S 2.580847 2.711011 3.432119 2.594445 2.873184 18 O 3.118259 3.698980 4.358581 2.865522 3.328674 19 O 3.487397 1.551810 1.997662 2.903596 2.347215 11 12 13 14 15 11 C 0.000000 12 C 2.905512 0.000000 13 H 2.741608 1.096049 0.000000 14 H 3.874463 1.092297 1.811216 0.000000 15 H 1.092041 2.776759 2.208493 3.728537 0.000000 16 H 1.088335 3.866757 3.685992 4.747144 1.800410 17 S 3.612746 3.972207 4.336734 4.874517 4.088636 18 O 3.373277 4.063846 4.051392 5.078095 3.530303 19 O 4.136499 3.446287 4.120630 4.092099 4.578748 16 17 18 19 16 H 0.000000 17 S 4.389363 0.000000 18 O 4.169859 1.445440 0.000000 19 O 5.024099 1.522313 2.671968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176644 -1.001748 1.437160 2 6 0 1.151017 -1.865631 0.394767 3 1 0 1.721784 -2.787430 0.302930 4 1 0 1.772026 -1.131011 2.342389 5 6 0 0.357771 0.208323 1.319718 6 1 0 0.522096 0.942709 2.140704 7 6 0 0.297360 -1.418605 -0.733100 8 1 0 0.443278 -1.942901 -1.707595 9 6 0 -1.003960 0.121506 0.832721 10 6 0 -1.027354 -0.828123 -0.482658 11 6 0 -2.169755 0.711482 1.217096 12 6 0 -2.210238 -0.988552 -1.138801 13 1 0 -2.981614 -0.215495 -1.231989 14 1 0 -2.524255 -1.929984 -1.595102 15 1 0 -2.942143 1.093559 0.546286 16 1 0 -2.452983 0.838987 2.260167 17 16 0 1.040043 1.164384 -0.377898 18 8 0 0.159667 2.276970 -0.654278 19 8 0 1.136859 -0.168282 -1.107327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631451 1.1991816 0.9741726 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 352.3245711915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995658 0.074927 -0.017177 -0.052497 Ang= 10.68 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) = 0.365416682411E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0011 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 -0.000277837 -0.002032942 0.004381270 2 6 -0.005200233 -0.014784692 0.004000510 3 1 0.003597443 -0.002201363 -0.002943359 4 1 0.002127355 0.002796237 0.002300825 5 6 0.005258137 -0.001091270 -0.031468616 6 1 -0.000585740 -0.001359495 0.006548021 7 6 0.001875675 0.032365289 -0.001350489 8 1 -0.003973537 -0.009292920 0.004286727 9 6 0.034235889 0.006422875 0.058587628 10 6 0.032415717 -0.054100140 -0.019678014 11 6 -0.021808180 0.015782922 -0.006100384 12 6 -0.023376576 0.012918060 -0.013520986 13 1 -0.012998424 -0.005221299 -0.003203024 14 1 0.005325791 0.012282416 -0.006268081 15 1 -0.013110268 0.000789534 0.008206942 16 1 0.004931986 0.010000576 -0.009234697 17 16 -0.002296383 -0.019950669 -0.039884171 18 8 -0.004171796 -0.002325523 0.003706488 19 8 -0.001969020 0.019002404 0.041633412 ------------------------------------------------------------------- Cartesian Forces: Max 0.058587628 RMS 0.017887963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041763372 RMS 0.009838166 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.24D-02 DEPred=-8.79D-02 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 1.4270D+00 1.6253D+00 Trust test= 5.96D-01 RLast= 5.42D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.00241 0.00263 Eigenvalues --- 0.00281 0.00873 0.00902 0.01319 0.01615 Eigenvalues --- 0.02036 0.03469 0.03666 0.05575 0.05775 Eigenvalues --- 0.07509 0.08444 0.09178 0.10354 0.10931 Eigenvalues --- 0.12333 0.13808 0.14823 0.15427 0.15950 Eigenvalues --- 0.16000 0.16000 0.16010 0.16038 0.17047 Eigenvalues --- 0.19316 0.21376 0.24957 0.26595 0.27474 Eigenvalues --- 0.27702 0.28346 0.32066 0.37173 0.37200 Eigenvalues --- 0.37223 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37418 0.48902 0.59065 0.84617 0.97130 Eigenvalues --- 1.18865 RFO step: Lambda=-6.24220666D-02 EMin= 2.36362274D-03 Quartic linear search produced a step of 0.21777. Iteration 1 RMS(Cart)= 0.08604387 RMS(Int)= 0.02744426 Iteration 2 RMS(Cart)= 0.03320971 RMS(Int)= 0.00175220 Iteration 3 RMS(Cart)= 0.00182014 RMS(Int)= 0.00027813 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00027810 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 -0.00098 -0.00114 -0.00606 -0.00747 2.55137 R2 2.06199 -0.00353 -0.00059 -0.00390 -0.00448 2.05751 R3 2.76999 0.00041 -0.00063 0.00419 0.00347 2.77346 R4 2.05618 -0.00504 -0.00095 -0.00625 -0.00720 2.04898 R5 2.80333 0.00211 0.00168 0.02444 0.02597 2.82930 R6 2.10460 -0.00556 -0.00040 -0.00526 -0.00566 2.09894 R7 2.73783 0.00901 0.00492 0.01134 0.01638 2.75421 R8 3.90101 -0.01188 -0.00715 -0.03532 -0.04257 3.85844 R9 2.10924 -0.00336 0.00007 0.00293 0.00300 2.11225 R10 2.78134 0.01045 0.00507 0.02660 0.03153 2.81287 R11 2.93250 -0.00084 -0.01323 0.01428 0.00129 2.93378 R12 3.06612 -0.03941 0.04196 -0.11949 -0.07752 2.98859 R13 2.57370 -0.03868 0.00584 -0.05962 -0.05378 2.51992 R14 2.57411 -0.04176 0.01019 -0.01707 -0.00688 2.56723 R15 2.06366 -0.00880 -0.00026 -0.00918 -0.00944 2.05422 R16 2.05666 -0.00548 -0.00025 -0.00271 -0.00296 2.05369 R17 2.07123 -0.00891 0.00016 -0.00895 -0.00879 2.06244 R18 2.06414 -0.00675 -0.00017 -0.00427 -0.00445 2.05969 R19 2.73149 -0.00390 -0.00060 0.00010 -0.00049 2.73099 R20 2.87675 0.03689 0.00472 0.03617 0.04124 2.91800 A1 2.18143 -0.00261 -0.00100 -0.00154 -0.00257 2.17887 A2 2.04252 0.00215 0.00258 -0.00040 0.00220 2.04472 A3 2.05905 0.00050 -0.00162 0.00191 0.00026 2.05931 A4 2.20873 -0.00185 -0.00081 -0.00211 -0.00309 2.20564 A5 1.98660 0.00195 0.00209 0.00290 0.00473 1.99133 A6 2.08631 -0.00009 -0.00153 -0.00217 -0.00383 2.08247 A7 1.98545 0.00378 0.00229 0.02216 0.02394 2.00939 A8 2.09733 -0.01298 0.00667 -0.01982 -0.01315 2.08418 A9 1.83753 0.00320 -0.00179 -0.00454 -0.00669 1.83084 A10 2.01085 0.00562 -0.00278 0.01631 0.01316 2.02401 A11 1.82560 -0.00139 -0.00485 -0.03287 -0.03721 1.78838 A12 1.63281 0.00333 -0.00290 0.00596 0.00310 1.63591 A13 2.03423 0.00706 0.00287 0.02461 0.02724 2.06146 A14 2.10535 -0.01483 0.00696 -0.02606 -0.01894 2.08641 A15 1.68589 0.00439 0.00022 0.02059 0.02106 1.70695 A16 2.04281 0.00315 -0.00383 0.00609 0.00183 2.04464 A17 1.66815 0.00046 -0.00669 -0.01826 -0.02497 1.64318 A18 1.77695 0.00553 -0.00554 -0.01086 -0.01701 1.75994 A19 1.89772 0.00833 -0.00611 0.03502 0.02896 1.92669 A20 2.32363 -0.01667 -0.03528 -0.05660 -0.09185 2.23178 A21 2.06008 0.00835 0.04129 0.02130 0.06249 2.12257 A22 1.93883 0.00835 -0.00740 0.01079 0.00322 1.94205 A23 2.28152 -0.01833 -0.03509 -0.04778 -0.08277 2.19875 A24 2.06231 0.01000 0.04245 0.03699 0.07951 2.14182 A25 2.19398 -0.00519 0.01049 0.00491 0.01499 2.20897 A26 2.14599 0.00073 -0.00273 -0.00139 -0.00453 2.14146 A27 1.94300 0.00448 -0.00721 -0.00286 -0.01049 1.93252 A28 2.17613 -0.00476 0.01100 0.01028 0.02079 2.19693 A29 2.15601 0.00067 -0.00270 -0.00006 -0.00325 2.15277 A30 1.94986 0.00418 -0.00748 -0.00841 -0.01638 1.93349 A31 1.88854 -0.00790 0.00525 -0.00350 0.00205 1.89059 A32 1.58042 0.00499 0.00083 0.02105 0.02143 1.60184 A33 2.24075 -0.00534 -0.00271 -0.04801 -0.05080 2.18995 A34 2.15963 -0.01239 0.00460 -0.01667 -0.01274 2.14688 D1 -0.01899 0.00052 -0.00055 -0.00206 -0.00266 -0.02165 D2 -3.09999 0.00019 0.00592 0.02496 0.03095 -3.06904 D3 3.10172 0.00282 -0.00442 -0.00377 -0.00840 3.09332 D4 0.02071 0.00249 0.00205 0.02324 0.02521 0.04592 D5 -3.00670 -0.00453 0.00664 0.00247 0.00942 -2.99729 D6 0.78800 -0.00164 -0.00100 -0.03275 -0.03372 0.75428 D7 -1.01810 -0.00240 0.00088 -0.02874 -0.02773 -1.04582 D8 0.11551 -0.00244 0.00305 0.00084 0.00405 0.11956 D9 -2.37297 0.00045 -0.00459 -0.03438 -0.03908 -2.41205 D10 2.10412 -0.00030 -0.00271 -0.03037 -0.03310 2.07102 D11 2.87203 0.00604 -0.01155 -0.02032 -0.03204 2.83999 D12 -0.75050 -0.00314 -0.00039 -0.00774 -0.00796 -0.75846 D13 1.13329 0.00177 -0.00468 -0.01539 -0.02068 1.11261 D14 -0.21363 0.00581 -0.00559 0.00464 -0.00101 -0.21464 D15 2.44702 -0.00336 0.00558 0.01722 0.02307 2.47010 D16 -1.95237 0.00155 0.00128 0.00957 0.01035 -1.94202 D17 -0.79813 -0.00146 0.00165 0.00390 0.00552 -0.79261 D18 2.41030 -0.00219 0.00195 0.00734 0.00889 2.41919 D19 3.00551 0.00224 -0.00811 -0.03358 -0.04164 2.96387 D20 -0.06925 0.00152 -0.00780 -0.03015 -0.03827 -0.10752 D21 1.12124 0.00087 -0.00041 -0.00318 -0.00403 1.11721 D22 -1.95352 0.00015 -0.00011 0.00026 -0.00066 -1.95418 D23 3.01188 -0.00642 -0.00034 -0.00811 -0.00840 3.00348 D24 0.72443 -0.00043 0.00076 0.03612 0.03706 0.76149 D25 -1.17374 -0.00130 -0.00091 -0.00044 -0.00130 -1.17503 D26 2.82200 0.00469 0.00018 0.04379 0.04417 2.86616 D27 0.87192 0.00541 -0.00593 0.01198 0.00612 0.87804 D28 -1.41553 0.01140 -0.00484 0.05621 0.05158 -1.36395 D29 0.66540 0.00370 -0.00551 -0.00371 -0.00894 0.65646 D30 -2.43991 0.00283 -0.00484 -0.00461 -0.00963 -2.44954 D31 -2.95940 -0.00451 0.00777 0.01376 0.02171 -2.93769 D32 0.21848 -0.00538 0.00844 0.01287 0.02102 0.23949 D33 -1.16858 0.00021 -0.00485 -0.01178 -0.01640 -1.18497 D34 2.00930 -0.00066 -0.00418 -0.01268 -0.01709 1.99221 D35 -1.41561 0.01000 0.00656 0.06297 0.06912 -1.34649 D36 2.81492 0.00195 0.00483 0.03764 0.04256 2.85748 D37 0.73530 -0.00274 0.01248 0.03911 0.05107 0.78638 D38 0.08720 -0.00038 0.00232 0.00469 0.00686 0.09406 D39 -3.08558 -0.00029 0.00040 0.00356 0.00382 -3.08176 D40 -3.10964 -0.00089 -0.00061 -0.00171 -0.00297 -3.11260 D41 0.00077 -0.00081 -0.00254 -0.00284 -0.00601 -0.00524 D42 2.43648 0.01030 0.01301 0.24535 0.25822 2.69470 D43 -0.72944 0.01175 0.02614 0.28243 0.30843 -0.42101 D44 -0.63340 0.00964 0.01464 0.24900 0.26380 -0.36961 D45 2.48386 0.01109 0.02777 0.28608 0.31400 2.79787 D46 -2.58973 -0.00854 -0.01619 -0.25063 -0.26681 -2.85654 D47 0.60822 -0.01071 -0.02860 -0.29380 -0.32239 0.28583 D48 0.59026 -0.00937 -0.01479 -0.25098 -0.26579 0.32447 D49 -2.49498 -0.01155 -0.02720 -0.29415 -0.32136 -2.81634 D50 0.43069 -0.00565 -0.00191 -0.05498 -0.05729 0.37340 D51 -1.55841 0.00242 -0.00865 -0.05126 -0.05963 -1.61804 Item Value Threshold Converged? Maximum Force 0.041763 0.000450 NO RMS Force 0.009838 0.000300 NO Maximum Displacement 0.665207 0.001800 NO RMS Displacement 0.113146 0.001200 NO Predicted change in Energy=-2.821272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.058881 -0.854622 0.090507 2 6 0 -4.125728 -0.203468 1.271342 3 1 0 -5.010854 0.243546 1.709953 4 1 0 -4.905283 -1.031196 -0.571220 5 6 0 -2.737870 -1.327877 -0.339573 6 1 0 -2.694491 -1.729197 -1.374337 7 6 0 -2.799634 -0.011234 1.939273 8 1 0 -2.724075 0.755291 2.749273 9 6 0 -1.855402 -1.965197 0.629592 10 6 0 -1.826603 -1.137051 1.976617 11 6 0 -1.087040 -3.040780 0.453738 12 6 0 -1.031408 -1.470180 3.026504 13 1 0 -0.154387 -2.118397 2.984148 14 1 0 -1.198653 -1.111736 4.042142 15 1 0 -0.178851 -3.284069 0.999335 16 1 0 -1.296243 -3.794737 -0.300482 17 16 0 -1.593834 0.358094 -0.472371 18 8 0 -0.224830 -0.039352 -0.709875 19 8 0 -2.151159 0.899435 0.862059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350127 0.000000 3 H 2.175967 1.084274 0.000000 4 H 1.088787 2.165149 2.615313 0.000000 5 C 1.467654 2.405305 3.440404 2.199854 0.000000 6 H 2.184538 3.372818 4.332447 2.453529 1.110710 7 C 2.390594 1.497201 2.237632 3.431713 2.632584 8 H 3.382686 2.251251 2.563479 4.356016 3.725687 9 C 2.525729 2.944471 4.000325 3.408237 1.457465 10 C 2.936025 2.579722 3.480893 3.997618 2.496308 11 C 3.707163 4.237032 5.268889 4.434856 2.507712 12 C 4.261993 3.776238 4.528373 5.305019 3.776603 13 H 5.021490 4.729927 5.548660 6.032716 4.283273 14 H 4.884919 4.131592 4.669986 5.918505 4.649229 15 H 4.667206 5.014173 6.024724 5.466373 3.488257 16 H 4.053310 4.834649 5.843622 4.553639 2.857485 17 S 2.804277 3.125120 4.056067 3.592436 2.041801 18 O 4.000653 4.378260 5.370440 4.786400 2.848296 19 O 2.703962 2.298441 3.054009 3.656067 2.597896 6 7 8 9 10 6 H 0.000000 7 C 3.733960 0.000000 8 H 4.814323 1.117752 0.000000 9 C 2.185290 2.534720 3.556500 0.000000 10 C 3.511802 1.488505 2.232356 1.581496 0.000000 11 C 2.765141 3.783905 4.728585 1.333486 2.547606 12 C 4.711723 2.537168 2.809751 2.582478 1.358519 13 H 5.059644 3.539665 3.862194 2.908756 2.185055 14 H 5.653055 2.862919 2.735729 3.578437 2.159018 15 H 3.792148 4.296909 5.084965 2.164938 2.877473 16 H 2.715643 4.646674 5.660607 2.127185 3.539740 17 S 2.526217 2.721466 3.437178 2.584651 2.878747 18 O 3.065340 3.694373 4.340897 2.856889 3.314794 19 O 3.493763 1.552490 1.977520 2.889226 2.344110 11 12 13 14 15 11 C 0.000000 12 C 3.014797 0.000000 13 H 2.850195 1.091396 0.000000 14 H 4.075575 1.089943 1.795330 0.000000 15 H 1.087048 2.850694 2.301928 3.875268 0.000000 16 H 1.086768 4.067252 3.860408 5.105527 1.788538 17 S 3.559054 3.987610 4.489158 4.764179 4.175338 18 O 3.332562 4.081466 4.239481 4.967898 3.667656 19 O 4.101752 3.399079 4.194958 3.881367 4.627153 16 17 18 19 16 H 0.000000 17 S 4.167028 0.000000 18 O 3.926633 1.445180 0.000000 19 O 4.910971 1.544138 2.657638 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114965 -1.010545 1.468270 2 6 0 0.965880 -1.937025 0.497574 3 1 0 1.452548 -2.904881 0.452218 4 1 0 1.739624 -1.130479 2.351941 5 6 0 0.403686 0.261493 1.295038 6 1 0 0.660389 1.049895 2.034093 7 6 0 0.127074 -1.483446 -0.656672 8 1 0 0.193576 -2.057162 -1.613645 9 6 0 -0.976001 0.251937 0.825380 10 6 0 -1.134633 -0.737067 -0.398481 11 6 0 -1.992585 0.999727 1.256137 12 6 0 -2.303679 -0.887953 -1.073860 13 1 0 -3.142119 -0.189321 -1.065145 14 1 0 -2.522924 -1.747269 -1.707487 15 1 0 -2.878308 1.276560 0.689982 16 1 0 -2.018585 1.438780 2.249928 17 16 0 1.131902 1.037076 -0.447697 18 8 0 0.347712 2.201948 -0.789259 19 8 0 1.049429 -0.335956 -1.149371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591635 1.2006040 0.9885264 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 352.7234315709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998392 0.029556 -0.013568 0.046433 Ang= 6.50 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) = 0.626703921995E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0002 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 0.001801664 -0.005007658 0.001555307 2 6 0.005432655 -0.007960993 0.009742501 3 1 0.002354609 -0.001960363 -0.001227668 4 1 0.000960543 0.001564697 0.001735726 5 6 0.006641619 0.012043142 -0.029520304 6 1 -0.003215879 -0.004375775 0.006568253 7 6 0.006413021 0.031651790 -0.013657812 8 1 -0.006962344 -0.011589642 0.004311844 9 6 0.012214563 0.019312497 0.052911566 10 6 0.018189935 -0.044386071 -0.006686534 11 6 0.000098252 -0.006486014 -0.005467800 12 6 -0.018478133 0.010178548 -0.018112341 13 1 -0.009633582 -0.001038344 -0.003946512 14 1 0.002374004 0.004608720 -0.006574802 15 1 -0.008978786 0.000658015 0.005264069 16 1 0.003527890 0.005823093 -0.003382261 17 16 -0.006504339 -0.013808283 -0.032387565 18 8 -0.001488765 -0.003549131 0.002743164 19 8 -0.004746927 0.014321773 0.036131169 ------------------------------------------------------------------- Cartesian Forces: Max 0.052911566 RMS 0.014806363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040565339 RMS 0.007856538 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.03D-02 DEPred=-2.82D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-01 DXNew= 2.4000D+00 2.6239D+00 Trust test= 1.07D+00 RLast= 8.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00240 0.00262 Eigenvalues --- 0.00744 0.00833 0.00930 0.01330 0.01604 Eigenvalues --- 0.01964 0.03334 0.03541 0.04786 0.05781 Eigenvalues --- 0.06191 0.08247 0.08710 0.10403 0.10682 Eigenvalues --- 0.11083 0.12643 0.14807 0.15531 0.15911 Eigenvalues --- 0.15999 0.16007 0.16015 0.16056 0.16680 Eigenvalues --- 0.17634 0.21275 0.24912 0.25928 0.26930 Eigenvalues --- 0.27564 0.27932 0.34147 0.36666 0.37199 Eigenvalues --- 0.37209 0.37229 0.37230 0.37230 0.37242 Eigenvalues --- 0.37510 0.45407 0.48965 0.84604 0.93041 Eigenvalues --- 1.18720 RFO step: Lambda=-2.85307593D-02 EMin= 2.35765265D-03 Quartic linear search produced a step of 0.95208. Iteration 1 RMS(Cart)= 0.13801249 RMS(Int)= 0.02541754 Iteration 2 RMS(Cart)= 0.03395355 RMS(Int)= 0.00194793 Iteration 3 RMS(Cart)= 0.00119511 RMS(Int)= 0.00157523 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00157523 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00157523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55137 0.00152 -0.00711 -0.00212 -0.01096 2.54041 R2 2.05751 -0.00206 -0.00427 -0.00536 -0.00962 2.04789 R3 2.77346 -0.00241 0.00331 -0.00781 -0.00610 2.76737 R4 2.04898 -0.00323 -0.00685 -0.00993 -0.01678 2.03220 R5 2.82930 -0.00833 0.02473 -0.03350 -0.00853 2.82078 R6 2.09894 -0.00466 -0.00539 -0.01329 -0.01868 2.08026 R7 2.75421 0.01351 0.01560 0.07612 0.09273 2.84694 R8 3.85844 -0.01057 -0.04053 -0.07576 -0.11634 3.74211 R9 2.11225 -0.00529 0.00286 -0.01274 -0.00988 2.10237 R10 2.81287 0.00641 0.03002 0.04088 0.07030 2.88317 R11 2.93378 -0.00353 0.00122 -0.04290 -0.04097 2.89281 R12 2.98859 -0.03661 -0.07381 -0.22688 -0.30029 2.68831 R13 2.51992 -0.00261 -0.05120 0.07966 0.02846 2.54838 R14 2.56723 -0.04057 -0.00655 -0.08830 -0.09485 2.47238 R15 2.05422 -0.00501 -0.00898 -0.00896 -0.01795 2.03627 R16 2.05369 -0.00237 -0.00282 0.00128 -0.00154 2.05216 R17 2.06244 -0.00697 -0.00837 -0.01706 -0.02543 2.03701 R18 2.05969 -0.00498 -0.00423 -0.00922 -0.01345 2.04624 R19 2.73099 -0.00089 -0.00047 -0.00009 -0.00056 2.73044 R20 2.91800 0.03096 0.03927 0.06517 0.10576 3.02376 A1 2.17887 -0.00174 -0.00245 -0.00191 -0.00401 2.17485 A2 2.04472 0.00093 0.00209 -0.00664 -0.00533 2.03938 A3 2.05931 0.00086 0.00025 0.00888 0.00951 2.06882 A4 2.20564 -0.00144 -0.00294 0.00504 0.00156 2.20720 A5 1.99133 0.00277 0.00450 -0.00012 0.00496 1.99629 A6 2.08247 -0.00120 -0.00365 -0.00337 -0.00760 2.07487 A7 2.00939 0.00312 0.02279 0.01086 0.03254 2.04192 A8 2.08418 -0.01224 -0.01252 -0.06359 -0.07511 2.00907 A9 1.83084 0.00057 -0.00637 -0.00463 -0.01215 1.81869 A10 2.02401 0.00489 0.01253 0.00530 0.01693 2.04094 A11 1.78838 0.00073 -0.03543 0.03240 -0.00188 1.78650 A12 1.63591 0.00567 0.00296 0.05117 0.05411 1.69002 A13 2.06146 0.00391 0.02593 0.00158 0.02211 2.08357 A14 2.08641 -0.01282 -0.01803 -0.06252 -0.08209 2.00432 A15 1.70695 0.00302 0.02005 0.03390 0.05789 1.76484 A16 2.04464 0.00382 0.00174 -0.00147 -0.00163 2.04301 A17 1.64318 0.00131 -0.02378 0.05081 0.02674 1.66992 A18 1.75994 0.00759 -0.01619 0.05717 0.03953 1.79947 A19 1.92669 0.00419 0.02758 0.02720 0.05389 1.98058 A20 2.23178 -0.00481 -0.08745 -0.09577 -0.18336 2.04842 A21 2.12257 0.00069 0.05950 0.07189 0.13141 2.25399 A22 1.94205 0.00966 0.00307 0.03134 0.03252 1.97457 A23 2.19875 -0.00867 -0.07880 -0.10487 -0.18276 2.01599 A24 2.14182 -0.00098 0.07570 0.07346 0.15016 2.29198 A25 2.20897 -0.00506 0.01428 0.00522 0.01887 2.22784 A26 2.14146 0.00139 -0.00432 0.00168 -0.00326 2.13820 A27 1.93252 0.00368 -0.00998 -0.00502 -0.01563 1.91689 A28 2.19693 -0.00566 0.01980 0.00208 0.02151 2.21844 A29 2.15277 0.00026 -0.00309 -0.00918 -0.01264 2.14013 A30 1.93349 0.00540 -0.01559 0.00707 -0.00890 1.92459 A31 1.89059 -0.00772 0.00196 -0.03058 -0.02769 1.86291 A32 1.60184 0.00375 0.02040 0.02741 0.04535 1.64720 A33 2.18995 -0.00445 -0.04837 -0.06343 -0.11260 2.07735 A34 2.14688 -0.01038 -0.01213 -0.04022 -0.05636 2.09052 D1 -0.02165 0.00079 -0.00253 0.00960 0.00763 -0.01402 D2 -3.06904 -0.00067 0.02947 -0.00956 0.02079 -3.04825 D3 3.09332 0.00296 -0.00799 0.02471 0.01649 3.10981 D4 0.04592 0.00149 0.02401 0.00556 0.02965 0.07557 D5 -2.99729 -0.00494 0.00897 -0.05548 -0.04501 -3.04230 D6 0.75428 0.00007 -0.03210 0.01937 -0.01182 0.74247 D7 -1.04582 -0.00224 -0.02640 -0.01421 -0.03945 -1.08527 D8 0.11956 -0.00297 0.00385 -0.04159 -0.03691 0.08265 D9 -2.41205 0.00204 -0.03721 0.03326 -0.00372 -2.41577 D10 2.07102 -0.00027 -0.03151 -0.00031 -0.03134 2.03968 D11 2.83999 0.00728 -0.03050 0.09220 0.06282 2.90281 D12 -0.75846 -0.00369 -0.00758 -0.05573 -0.06149 -0.81995 D13 1.11261 0.00319 -0.01969 0.01407 -0.00895 1.10366 D14 -0.21464 0.00597 -0.00096 0.07403 0.07443 -0.14021 D15 2.47010 -0.00501 0.02197 -0.07390 -0.04988 2.42021 D16 -1.94202 0.00187 0.00985 -0.00409 0.00266 -1.93936 D17 -0.79261 -0.00140 0.00525 -0.01952 -0.01512 -0.80773 D18 2.41919 -0.00264 0.00846 -0.07777 -0.06579 2.35340 D19 2.96387 0.00431 -0.03965 0.05434 0.01279 2.97666 D20 -0.10752 0.00307 -0.03643 -0.00391 -0.03789 -0.14540 D21 1.11721 -0.00049 -0.00384 -0.01025 -0.01884 1.09837 D22 -1.95418 -0.00173 -0.00063 -0.06850 -0.06951 -2.02369 D23 3.00348 -0.00547 -0.00800 -0.02835 -0.03558 2.96790 D24 0.76149 0.00006 0.03528 0.03816 0.07568 0.83717 D25 -1.17503 -0.00144 -0.00123 -0.00391 -0.00522 -1.18026 D26 2.86616 0.00409 0.04205 0.06260 0.10604 2.97220 D27 0.87804 0.00540 0.00582 0.02225 0.02841 0.90645 D28 -1.36395 0.01093 0.04910 0.08876 0.13967 -1.22428 D29 0.65646 0.00490 -0.00851 0.07231 0.06459 0.72105 D30 -2.44954 0.00441 -0.00917 0.07257 0.06320 -2.38634 D31 -2.93769 -0.00589 0.02067 -0.07323 -0.04995 -2.98763 D32 0.23949 -0.00638 0.02001 -0.07298 -0.05134 0.18815 D33 -1.18497 0.00096 -0.01561 0.01712 0.00326 -1.18171 D34 1.99221 0.00047 -0.01627 0.01737 0.00187 1.99408 D35 -1.34649 0.00678 0.06581 0.06080 0.12393 -1.22256 D36 2.85748 0.00204 0.04052 0.04376 0.08316 2.94064 D37 0.78638 -0.00368 0.04863 0.02148 0.06855 0.85493 D38 0.09406 -0.00081 0.00654 -0.02465 -0.02072 0.07334 D39 -3.08176 -0.00053 0.00364 -0.02912 -0.02758 -3.10935 D40 -3.11260 0.00007 -0.00282 0.02159 0.02199 -3.09061 D41 -0.00524 0.00035 -0.00572 0.01712 0.01512 0.00988 D42 2.69470 0.00737 0.24585 0.09170 0.33654 3.03124 D43 -0.42101 0.00693 0.29365 -0.00907 0.28358 -0.13744 D44 -0.36961 0.00592 0.25115 0.03020 0.28235 -0.08725 D45 2.79787 0.00547 0.29895 -0.07057 0.22939 3.02726 D46 -2.85654 -0.00437 -0.25402 0.01132 -0.24261 -3.09915 D47 0.28583 -0.00502 -0.30694 0.07174 -0.23510 0.05072 D48 0.32447 -0.00509 -0.25305 0.01298 -0.24015 0.08432 D49 -2.81634 -0.00574 -0.30596 0.07340 -0.23265 -3.04899 D50 0.37340 -0.00502 -0.05455 -0.06930 -0.12403 0.24937 D51 -1.61804 0.00344 -0.05677 -0.02963 -0.08537 -1.70342 Item Value Threshold Converged? Maximum Force 0.040565 0.000450 NO RMS Force 0.007857 0.000300 NO Maximum Displacement 0.629737 0.001800 NO RMS Displacement 0.144457 0.001200 NO Predicted change in Energy=-2.931767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.999430 -0.905443 0.123359 2 6 0 -4.056214 -0.277617 1.310722 3 1 0 -4.938163 0.114921 1.784590 4 1 0 -4.856849 -1.106882 -0.508027 5 6 0 -2.674539 -1.319906 -0.342936 6 1 0 -2.612243 -1.746775 -1.355713 7 6 0 -2.724854 -0.009041 1.929973 8 1 0 -2.653686 0.698045 2.785937 9 6 0 -1.788096 -1.930865 0.710911 10 6 0 -1.766299 -1.196033 1.928824 11 6 0 -1.119253 -3.054948 0.382799 12 6 0 -1.105116 -1.387354 3.041458 13 1 0 -0.358929 -2.141298 3.233106 14 1 0 -1.258458 -0.778494 3.923663 15 1 0 -0.376546 -3.573063 0.966801 16 1 0 -1.294250 -3.587821 -0.547106 17 16 0 -1.674391 0.378209 -0.536457 18 8 0 -0.292400 0.023488 -0.764418 19 8 0 -2.105510 0.938152 0.899137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344329 0.000000 3 H 2.163805 1.075394 0.000000 4 H 1.083695 2.153263 2.599136 0.000000 5 C 1.464427 2.393736 3.421855 2.198889 0.000000 6 H 2.195401 3.369474 4.328663 2.483202 1.100826 7 C 2.385777 1.492690 2.221540 3.419722 2.624312 8 H 3.386964 2.257269 2.561555 4.354525 3.723225 9 C 2.507330 2.870080 3.906527 3.403234 1.506534 10 C 2.886350 2.543471 3.435131 3.936710 2.449721 11 C 3.603207 4.147330 5.157244 4.307918 2.440487 12 C 4.138187 3.596657 4.304509 5.172331 3.731187 13 H 4.944806 4.564951 5.306421 5.941159 4.338756 14 H 4.687361 3.860800 4.349029 5.718053 4.527944 15 H 4.577431 4.951585 5.922698 5.322620 3.474608 16 H 3.868162 4.694403 5.694314 4.341509 2.662766 17 S 2.736590 3.084681 4.013576 3.512028 1.980237 18 O 3.923408 4.308499 5.299898 4.709317 2.767117 19 O 2.754561 2.335110 3.079880 3.705690 2.639197 6 7 8 9 10 6 H 0.000000 7 C 3.718620 0.000000 8 H 4.809588 1.112524 0.000000 9 C 2.232497 2.461105 3.459212 0.000000 10 C 3.436149 1.525706 2.260449 1.422591 0.000000 11 C 2.638705 3.774818 4.713228 1.348544 2.502884 12 C 4.662160 2.399729 2.610028 2.488637 1.308328 13 H 5.127410 3.441261 3.678007 2.906590 2.139011 14 H 5.535532 2.591751 2.328357 3.454020 2.100387 15 H 3.705097 4.375443 5.170782 2.180542 2.916706 16 H 2.404247 4.581508 5.596954 2.138222 3.474724 17 S 2.462987 2.708636 3.478451 2.626915 2.926482 18 O 2.977436 3.630101 4.316911 2.869355 3.303507 19 O 3.542592 1.530812 1.979435 2.892653 2.393756 11 12 13 14 15 11 C 0.000000 12 C 3.138397 0.000000 13 H 3.088219 1.077940 0.000000 14 H 4.211810 1.082825 1.772923 0.000000 15 H 1.077550 3.100377 2.680746 4.162982 0.000000 16 H 1.085956 4.213741 4.154185 5.280282 1.770398 17 S 3.597191 4.030231 4.721013 4.626406 4.422300 18 O 3.387707 4.139526 4.546528 4.853303 3.992415 19 O 4.145378 3.316370 4.240397 3.579403 4.831662 16 17 18 19 16 H 0.000000 17 S 3.984221 0.000000 18 O 3.753995 1.444885 0.000000 19 O 4.820186 1.600103 2.625147 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473798 -1.146458 1.620410 2 6 0 -0.063551 -2.019134 0.750403 3 1 0 -0.100263 -3.088486 0.858156 4 1 0 0.934389 -1.420793 2.562211 5 6 0 0.444438 0.267880 1.241816 6 1 0 0.968022 0.973591 1.904877 7 6 0 -0.523381 -1.407450 -0.531206 8 1 0 -0.766316 -2.066235 -1.394163 9 6 0 -0.848483 0.738831 0.628459 10 6 0 -1.352311 -0.136307 -0.373566 11 6 0 -1.352487 1.910038 1.067579 12 6 0 -2.409824 -0.054693 -1.139548 13 1 0 -3.101299 0.769411 -1.207882 14 1 0 -2.709931 -0.852577 -1.807251 15 1 0 -2.205718 2.444594 0.683703 16 1 0 -0.933804 2.444425 1.915185 17 16 0 1.533025 0.351322 -0.410260 18 8 0 1.347891 1.672885 -0.964238 19 8 0 0.799274 -0.890550 -1.102857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3060829 1.1804370 1.0051258 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 354.3364887435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971938 0.057670 0.027850 0.226354 Ang= 27.21 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) = -0.131693354785E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9996 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 -0.004295622 -0.006478191 -0.002118790 2 6 0.002839032 0.000547058 0.008718931 3 1 -0.002582612 -0.000512358 0.000831468 4 1 -0.001383960 -0.000220846 0.000006555 5 6 0.017082550 0.019389577 -0.012358745 6 1 -0.003738008 -0.007733800 0.004316835 7 6 0.011973707 0.028619847 -0.022193466 8 1 -0.006461600 -0.009360540 0.003034185 9 6 0.004041787 -0.039041954 -0.045191645 10 6 -0.027423265 0.026209769 0.012308462 11 6 -0.004723256 0.002354932 0.004368416 12 6 0.023794654 -0.011397712 0.035451983 13 1 0.001051065 -0.003622523 -0.003444496 14 1 0.001758726 0.002063082 0.002092500 15 1 -0.001545167 0.004206147 0.004830136 16 1 0.001335817 0.003530798 -0.000211280 17 16 -0.011103495 -0.007376463 -0.016832393 18 8 0.005759249 -0.003406456 0.000106164 19 8 -0.006379603 0.002229633 0.026285181 ------------------------------------------------------------------- Cartesian Forces: Max 0.045191645 RMS 0.014002864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044339190 RMS 0.007629986 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.94D-02 DEPred=-2.93D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-01 DXNew= 4.0363D+00 2.9795D+00 Trust test= 6.63D-01 RLast= 9.93D-01 DXMaxT set to 2.98D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00240 0.00267 Eigenvalues --- 0.00557 0.00705 0.00917 0.01350 0.01596 Eigenvalues --- 0.02030 0.03584 0.03906 0.05079 0.06189 Eigenvalues --- 0.07200 0.08425 0.09659 0.09988 0.10384 Eigenvalues --- 0.11343 0.14027 0.15443 0.15763 0.15953 Eigenvalues --- 0.15999 0.16003 0.16104 0.16182 0.16498 Eigenvalues --- 0.17844 0.21245 0.24979 0.25960 0.26782 Eigenvalues --- 0.27483 0.27964 0.36476 0.37074 0.37206 Eigenvalues --- 0.37215 0.37230 0.37230 0.37240 0.37276 Eigenvalues --- 0.40528 0.46689 0.48905 0.85645 0.92076 Eigenvalues --- 1.18838 RFO step: Lambda=-2.03053913D-02 EMin= 2.34811120D-03 Quartic linear search produced a step of -0.19156. Iteration 1 RMS(Cart)= 0.06945404 RMS(Int)= 0.00432259 Iteration 2 RMS(Cart)= 0.00491060 RMS(Int)= 0.00107163 Iteration 3 RMS(Cart)= 0.00002004 RMS(Int)= 0.00107149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54041 0.00991 0.00210 0.00981 0.01262 2.55303 R2 2.04789 0.00113 0.00184 -0.00063 0.00121 2.04910 R3 2.76737 0.00592 0.00117 0.00866 0.01061 2.77797 R4 2.03220 0.00230 0.00321 0.00039 0.00360 2.03580 R5 2.82078 0.00119 0.00163 -0.01426 -0.01285 2.80793 R6 2.08026 -0.00118 0.00358 -0.01031 -0.00673 2.07353 R7 2.84694 0.00077 -0.01776 0.00803 -0.01041 2.83653 R8 3.74211 -0.00575 0.02229 -0.03251 -0.01039 3.73171 R9 2.10237 -0.00403 0.00189 -0.01591 -0.01402 2.08835 R10 2.88317 0.00505 -0.01347 -0.00830 -0.02150 2.86166 R11 2.89281 -0.00903 0.00785 -0.02064 -0.01276 2.88006 R12 2.68831 0.03879 0.05752 0.13303 0.19009 2.87840 R13 2.54838 -0.01305 -0.00545 -0.02549 -0.03094 2.51744 R14 2.47238 0.04434 0.01817 0.03650 0.05467 2.52705 R15 2.03627 -0.00047 0.00344 -0.00709 -0.00366 2.03262 R16 2.05216 -0.00177 0.00029 -0.00561 -0.00531 2.04685 R17 2.03701 0.00265 0.00487 -0.00549 -0.00061 2.03640 R18 2.04624 0.00262 0.00258 -0.00213 0.00045 2.04669 R19 2.73044 0.00633 0.00011 0.00304 0.00315 2.73359 R20 3.02376 0.02296 -0.02026 0.02419 0.00383 3.02758 A1 2.17485 -0.00182 0.00077 -0.00978 -0.00911 2.16574 A2 2.03938 0.00207 0.00102 0.00791 0.00913 2.04852 A3 2.06882 -0.00026 -0.00182 0.00181 -0.00014 2.06868 A4 2.20720 -0.00296 -0.00030 -0.01372 -0.01377 2.19343 A5 1.99629 0.00388 -0.00095 0.02267 0.02086 2.01716 A6 2.07487 -0.00094 0.00146 -0.00753 -0.00564 2.06924 A7 2.04192 0.00136 -0.00623 0.00130 -0.00663 2.03529 A8 2.00907 -0.00360 0.01439 -0.06006 -0.04723 1.96184 A9 1.81869 -0.00345 0.00233 -0.01683 -0.01357 1.80512 A10 2.04094 -0.00196 -0.00324 -0.01418 -0.02093 2.02000 A11 1.78650 0.00500 0.00036 0.07158 0.07198 1.85848 A12 1.69002 0.00489 -0.01037 0.05828 0.04801 1.73804 A13 2.08357 -0.00005 -0.00424 -0.02328 -0.02960 2.05397 A14 2.00432 -0.00387 0.01573 -0.06153 -0.04815 1.95617 A15 1.76484 -0.00119 -0.01109 0.01881 0.00797 1.77281 A16 2.04301 -0.00083 0.00031 -0.01105 -0.01655 2.02646 A17 1.66992 0.00404 -0.00512 0.08076 0.07568 1.74560 A18 1.79947 0.00562 -0.00757 0.06947 0.06277 1.86225 A19 1.98058 -0.00196 -0.01032 -0.00480 -0.01558 1.96500 A20 2.04842 0.01348 0.03513 0.02613 0.06154 2.10996 A21 2.25399 -0.01152 -0.02517 -0.02086 -0.04577 2.20821 A22 1.97457 -0.00296 -0.00623 -0.01220 -0.01818 1.95639 A23 2.01599 0.01746 0.03501 0.03825 0.07293 2.08892 A24 2.29198 -0.01447 -0.02877 -0.02499 -0.05412 2.23786 A25 2.22784 -0.00780 -0.00361 -0.04127 -0.04486 2.18299 A26 2.13820 0.00236 0.00062 0.00681 0.00746 2.14566 A27 1.91689 0.00547 0.00299 0.03460 0.03762 1.95451 A28 2.21844 -0.00667 -0.00412 -0.03743 -0.04157 2.17687 A29 2.14013 0.00450 0.00242 0.01075 0.01316 2.15329 A30 1.92459 0.00218 0.00170 0.02674 0.02843 1.95302 A31 1.86291 -0.00406 0.00530 -0.04011 -0.03503 1.82787 A32 1.64720 0.00442 -0.00869 0.04134 0.03270 1.67990 A33 2.07735 -0.00095 0.02157 -0.02315 -0.00091 2.07644 A34 2.09052 -0.00162 0.01080 -0.01682 -0.00539 2.08513 D1 -0.01402 0.00104 -0.00146 0.01543 0.01330 -0.00072 D2 -3.04825 0.00126 -0.00398 -0.00013 -0.00432 -3.05258 D3 3.10981 0.00032 -0.00316 0.01121 0.00706 3.11687 D4 0.07557 0.00053 -0.00568 -0.00435 -0.01056 0.06501 D5 -3.04230 -0.00206 0.00862 -0.05095 -0.04229 -3.08459 D6 0.74247 0.00486 0.00226 0.06184 0.06416 0.80662 D7 -1.08527 0.00244 0.00756 0.02607 0.03363 -1.05164 D8 0.08265 -0.00276 0.00707 -0.05504 -0.04827 0.03438 D9 -2.41577 0.00417 0.00071 0.05776 0.05818 -2.35759 D10 2.03968 0.00174 0.00600 0.02198 0.02765 2.06733 D11 2.90281 0.00356 -0.01203 0.09396 0.07966 2.98247 D12 -0.81995 -0.00491 0.01178 -0.07476 -0.06326 -0.88321 D13 1.10366 -0.00050 0.00171 -0.00652 -0.00499 1.09867 D14 -0.14021 0.00393 -0.01426 0.08027 0.06406 -0.07614 D15 2.42021 -0.00455 0.00956 -0.08845 -0.07885 2.34136 D16 -1.93936 -0.00014 -0.00051 -0.02021 -0.02059 -1.95995 D17 -0.80773 -0.00124 0.00290 -0.02521 -0.02091 -0.82864 D18 2.35340 -0.00120 0.01260 -0.04785 -0.03558 2.31782 D19 2.97666 0.00442 -0.00245 0.08160 0.07897 3.05563 D20 -0.14540 0.00446 0.00726 0.05897 0.06430 -0.08110 D21 1.09837 -0.00360 0.00361 -0.03049 -0.02595 1.07242 D22 -2.02369 -0.00356 0.01332 -0.05313 -0.04061 -2.06431 D23 2.96790 -0.00224 0.00682 -0.01473 -0.00850 2.95940 D24 0.83717 -0.00185 -0.01450 0.00483 -0.01026 0.82691 D25 -1.18026 0.00002 0.00100 0.01103 0.01075 -1.16951 D26 2.97220 0.00040 -0.02031 0.03058 0.00898 2.98119 D27 0.90645 0.00082 -0.00544 0.03344 0.02912 0.93557 D28 -1.22428 0.00121 -0.02676 0.05299 0.02736 -1.19692 D29 0.72105 0.00336 -0.01237 0.08390 0.06967 0.79072 D30 -2.38634 0.00286 -0.01211 0.05629 0.04147 -2.34487 D31 -2.98763 -0.00460 0.00957 -0.08444 -0.07513 -3.06277 D32 0.18815 -0.00510 0.00983 -0.11205 -0.10333 0.08482 D33 -1.18171 0.00313 -0.00063 0.04719 0.04647 -1.13524 D34 1.99408 0.00263 -0.00036 0.01958 0.01827 2.01235 D35 -1.22256 0.00456 -0.02374 0.06296 0.03959 -1.18297 D36 2.94064 0.00372 -0.01593 0.05934 0.04456 2.98521 D37 0.85493 0.00190 -0.01313 0.02778 0.01320 0.86812 D38 0.07334 -0.00092 0.00397 -0.03610 -0.03189 0.04146 D39 -3.10935 0.00056 0.00528 -0.00126 0.00258 -3.10677 D40 -3.09061 -0.00059 -0.00421 -0.00950 -0.01472 -3.10533 D41 0.00988 0.00088 -0.00290 0.02534 0.01975 0.02963 D42 3.03124 0.00081 -0.06447 0.18882 0.12474 -3.12721 D43 -0.13744 0.00260 -0.05432 0.19671 0.14278 0.00534 D44 -0.08725 0.00066 -0.05409 0.16170 0.10723 0.01997 D45 3.02726 0.00245 -0.04394 0.16960 0.12527 -3.13066 D46 -3.09915 0.00020 0.04647 -0.11763 -0.07124 3.11279 D47 0.05072 -0.00108 0.04504 -0.12780 -0.08286 -0.03213 D48 0.08432 -0.00090 0.04600 -0.15214 -0.10605 -0.02173 D49 -3.04899 -0.00218 0.04457 -0.16232 -0.11766 3.11653 D50 0.24937 -0.00102 0.02376 -0.04478 -0.02145 0.22792 D51 -1.70342 0.00131 0.01635 -0.01622 -0.00024 -1.70366 Item Value Threshold Converged? Maximum Force 0.044339 0.000450 NO RMS Force 0.007630 0.000300 NO Maximum Displacement 0.259403 0.001800 NO RMS Displacement 0.069875 0.001200 NO Predicted change in Energy=-1.455357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.975986 -0.918884 0.122016 2 6 0 -4.018445 -0.274714 1.308802 3 1 0 -4.909252 0.081884 1.798571 4 1 0 -4.850788 -1.150693 -0.475288 5 6 0 -2.652819 -1.297913 -0.394299 6 1 0 -2.628408 -1.770710 -1.384176 7 6 0 -2.698957 0.049412 1.910270 8 1 0 -2.687083 0.707571 2.797932 9 6 0 -1.790982 -1.937617 0.655032 10 6 0 -1.785608 -1.157313 1.963153 11 6 0 -1.125245 -3.063092 0.400506 12 6 0 -1.102605 -1.422436 3.081848 13 1 0 -0.451580 -2.270434 3.217193 14 1 0 -1.140631 -0.797249 3.965430 15 1 0 -0.500516 -3.584298 1.104071 16 1 0 -1.163559 -3.566075 -0.558005 17 16 0 -1.718919 0.432450 -0.576665 18 8 0 -0.340702 0.080611 -0.839801 19 8 0 -2.113141 0.996773 0.870035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351007 0.000000 3 H 2.164108 1.077300 0.000000 4 H 1.084337 2.154788 2.587103 0.000000 5 C 1.470039 2.410897 3.435697 2.204383 0.000000 6 H 2.193214 3.379694 4.331770 2.479813 1.097264 7 C 2.401303 1.485890 2.213354 3.429507 2.669916 8 H 3.386319 2.225964 2.515599 4.341513 3.770077 9 C 2.469041 2.855565 3.887116 3.355486 1.501026 10 C 2.871305 2.488517 3.364499 3.916806 2.515831 11 C 3.577975 4.119546 5.115093 4.278313 2.465979 12 C 4.155778 3.600428 4.289562 5.174547 3.808184 13 H 4.881419 4.510808 5.236099 5.851605 4.339830 14 H 4.777643 3.951270 4.435162 5.797428 4.641618 15 H 4.488626 4.834366 5.775828 5.228928 3.479235 16 H 3.921707 4.740084 5.735091 4.408693 2.718317 17 S 2.721877 3.056613 3.992852 3.510730 1.974736 18 O 3.890934 4.274171 5.275666 4.689334 2.728494 19 O 2.774791 2.332247 3.085034 3.730444 2.674953 6 7 8 9 10 6 H 0.000000 7 C 3.764465 0.000000 8 H 4.861620 1.105105 0.000000 9 C 2.210772 2.519588 3.520232 0.000000 10 C 3.505878 1.514328 2.233227 1.523182 0.000000 11 C 2.667366 3.800479 4.733380 1.332173 2.551459 12 C 4.732308 2.467239 2.669851 2.574628 1.337258 13 H 5.114773 3.484313 3.747235 2.910229 2.142729 14 H 5.637322 2.714571 2.453375 3.561198 2.134187 15 H 3.742780 4.322841 5.105916 2.139743 2.877454 16 H 2.460015 4.639135 5.643358 2.125322 3.541937 17 S 2.516577 2.700377 3.521497 2.671982 2.997077 18 O 2.992880 3.622876 4.373978 2.900186 3.387737 19 O 3.606373 1.524061 2.032200 2.959840 2.437678 11 12 13 14 15 11 C 0.000000 12 C 3.143543 0.000000 13 H 3.002642 1.077615 0.000000 14 H 4.224094 1.083062 1.790231 0.000000 15 H 1.075615 2.991281 2.488758 4.045339 0.000000 16 H 1.083145 4.224622 4.054346 5.303621 1.789541 17 S 3.677788 4.147910 4.827535 4.741013 4.521466 18 O 3.469400 4.268369 4.690299 4.949825 4.151595 19 O 4.204629 3.430142 4.352538 3.707528 4.862258 16 17 18 19 16 H 0.000000 17 S 4.036951 0.000000 18 O 3.748975 1.446552 0.000000 19 O 4.874483 1.602127 2.627629 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411853 -0.993145 1.700141 2 6 0 -0.106962 -1.924163 0.869927 3 1 0 -0.181845 -2.978726 1.076962 4 1 0 0.815385 -1.212112 2.682486 5 6 0 0.452435 0.394970 1.217951 6 1 0 0.926284 1.131355 1.879157 7 6 0 -0.498556 -1.435229 -0.477467 8 1 0 -0.781176 -2.188649 -1.234925 9 6 0 -0.842939 0.820733 0.590408 10 6 0 -1.376084 -0.203316 -0.403153 11 6 0 -1.407396 1.984544 0.909184 12 6 0 -2.475710 -0.126833 -1.160274 13 1 0 -3.169611 0.697612 -1.153403 14 1 0 -2.770910 -0.897466 -1.861704 15 1 0 -2.337720 2.349760 0.511614 16 1 0 -0.970748 2.675875 1.619538 17 16 0 1.580800 0.285863 -0.398981 18 8 0 1.436132 1.576419 -1.036200 19 8 0 0.843581 -0.983521 -1.040841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3186993 1.1379298 0.9813571 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 352.6478963480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999266 0.036703 0.010108 0.004266 Ang= 4.39 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) = -0.234690511777E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9993 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 -0.004871606 -0.000515055 0.003449917 2 6 -0.005555097 -0.003760339 -0.003187088 3 1 -0.002464590 -0.000520513 0.000196638 4 1 -0.000854071 -0.000364108 0.000287169 5 6 0.012546783 0.018705150 -0.000615008 6 1 -0.001384804 -0.003450700 0.001446087 7 6 0.014089865 0.017626855 -0.016904227 8 1 -0.001948268 -0.002687367 0.001182593 9 6 -0.002391561 0.009876539 0.018330587 10 6 0.000759675 -0.011460191 -0.012065244 11 6 0.000812883 -0.003083360 0.002281423 12 6 -0.002369915 -0.001947589 -0.007232498 13 1 0.001138842 -0.001679371 -0.002273497 14 1 -0.000669696 0.000017099 -0.000743478 15 1 0.001639429 0.001195166 0.002278766 16 1 0.000097996 0.000576250 0.000419674 17 16 -0.007955672 -0.013932032 -0.018540171 18 8 0.005617726 -0.001510210 0.000232601 19 8 -0.006237919 -0.003086227 0.031455755 ------------------------------------------------------------------- Cartesian Forces: Max 0.031455755 RMS 0.008288943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025691809 RMS 0.004588155 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.03D-02 DEPred=-1.46D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 5.0108D+00 1.5647D+00 Trust test= 7.08D-01 RLast= 5.22D-01 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.00240 0.00266 Eigenvalues --- 0.00742 0.00804 0.00923 0.01384 0.01598 Eigenvalues --- 0.02011 0.03909 0.04039 0.04988 0.06126 Eigenvalues --- 0.07272 0.08285 0.09014 0.09591 0.10372 Eigenvalues --- 0.11998 0.13896 0.14768 0.15707 0.15986 Eigenvalues --- 0.15997 0.16001 0.16091 0.16155 0.17324 Eigenvalues --- 0.17946 0.20948 0.24962 0.25916 0.26765 Eigenvalues --- 0.27503 0.28688 0.36613 0.36775 0.37158 Eigenvalues --- 0.37206 0.37230 0.37230 0.37239 0.37262 Eigenvalues --- 0.40564 0.44954 0.49145 0.86628 0.95761 Eigenvalues --- 1.18686 RFO step: Lambda=-9.98614783D-03 EMin= 2.34332700D-03 Quartic linear search produced a step of -0.07605. Iteration 1 RMS(Cart)= 0.03936131 RMS(Int)= 0.00255013 Iteration 2 RMS(Cart)= 0.00256095 RMS(Int)= 0.00125205 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00125202 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00125202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55303 -0.00399 -0.00096 0.00123 0.00038 2.55341 R2 2.04910 0.00061 -0.00009 0.00331 0.00322 2.05232 R3 2.77797 0.00488 -0.00081 0.01736 0.01621 2.79418 R4 2.03580 0.00196 -0.00027 0.00667 0.00639 2.04219 R5 2.80793 0.00712 0.00098 0.02873 0.03013 2.83806 R6 2.07353 0.00015 0.00051 0.00088 0.00139 2.07492 R7 2.83653 0.00113 0.00079 0.01258 0.01349 2.85001 R8 3.73171 -0.01078 0.00079 -0.10586 -0.10508 3.62663 R9 2.08835 -0.00067 0.00107 -0.00226 -0.00119 2.08715 R10 2.86166 0.00261 0.00164 0.03029 0.03183 2.89349 R11 2.88006 -0.01654 0.00097 -0.19256 -0.19172 2.68834 R12 2.87840 -0.02569 -0.01446 -0.04663 -0.06106 2.81733 R13 2.51744 0.00143 0.00235 -0.03105 -0.02869 2.48875 R14 2.52705 -0.00883 -0.00416 0.04261 0.03845 2.56550 R15 2.03262 0.00186 0.00028 0.00401 0.00429 2.03691 R16 2.04685 -0.00064 0.00040 -0.00185 -0.00144 2.04540 R17 2.03640 0.00172 0.00005 0.00827 0.00832 2.04471 R18 2.04669 -0.00057 -0.00003 0.00374 0.00371 2.05040 R19 2.73359 0.00568 -0.00024 0.00947 0.00923 2.74281 R20 3.02758 0.01797 -0.00029 0.05445 0.05408 3.08167 A1 2.16574 0.00003 0.00069 0.00315 0.00407 2.16982 A2 2.04852 -0.00114 -0.00069 -0.01252 -0.01365 2.03487 A3 2.06868 0.00114 0.00001 0.00937 0.00959 2.07827 A4 2.19343 -0.00015 0.00105 -0.00244 -0.00159 2.19185 A5 2.01716 -0.00231 -0.00159 -0.00933 -0.01061 2.00654 A6 2.06924 0.00256 0.00043 0.01295 0.01321 2.08244 A7 2.03529 -0.00142 0.00050 -0.00905 -0.00954 2.02575 A8 1.96184 -0.00182 0.00359 -0.02615 -0.02339 1.93844 A9 1.80512 0.00400 0.00103 0.02655 0.02726 1.83238 A10 2.02000 0.00043 0.00159 -0.02453 -0.02350 1.99650 A11 1.85848 -0.00006 -0.00547 0.03804 0.03261 1.89109 A12 1.73804 -0.00013 -0.00365 0.01451 0.01157 1.74960 A13 2.05397 -0.00045 0.00225 -0.01854 -0.01801 2.03596 A14 1.95617 -0.00373 0.00366 -0.03205 -0.02897 1.92720 A15 1.77281 0.00462 -0.00061 0.05788 0.05753 1.83033 A16 2.02646 0.00166 0.00126 -0.01636 -0.01567 2.01078 A17 1.74560 -0.00082 -0.00576 0.03403 0.02847 1.77406 A18 1.86225 -0.00016 -0.00477 0.00198 -0.00260 1.85964 A19 1.96500 0.00182 0.00118 -0.00224 -0.00113 1.96387 A20 2.10996 0.00800 -0.00468 0.01806 0.01337 2.12333 A21 2.20821 -0.00982 0.00348 -0.01588 -0.01241 2.19580 A22 1.95639 0.00463 0.00138 0.00100 0.00211 1.95850 A23 2.08892 0.00769 -0.00555 0.02458 0.01912 2.10804 A24 2.23786 -0.01232 0.00412 -0.02565 -0.02143 2.21643 A25 2.18299 -0.00267 0.00341 -0.01990 -0.02296 2.16002 A26 2.14566 0.00113 -0.00057 0.01274 0.00570 2.15136 A27 1.95451 0.00154 -0.00286 0.00870 -0.00076 1.95375 A28 2.17687 -0.00272 0.00316 -0.01673 -0.01623 2.16064 A29 2.15329 0.00056 -0.00100 0.01566 0.01200 2.16528 A30 1.95302 0.00216 -0.00216 0.00070 -0.00415 1.94888 A31 1.82787 -0.00025 0.00266 0.01066 0.01293 1.84080 A32 1.67990 -0.00230 -0.00249 0.00325 0.00019 1.68009 A33 2.07644 -0.00192 0.00007 -0.04558 -0.04495 2.03149 A34 2.08513 -0.00269 0.00041 0.00534 0.00521 2.09034 D1 -0.00072 0.00050 -0.00101 0.01111 0.00991 0.00919 D2 -3.05258 -0.00110 0.00033 -0.00522 -0.00523 -3.05781 D3 3.11687 0.00192 -0.00054 0.01161 0.01099 3.12787 D4 0.06501 0.00032 0.00080 -0.00472 -0.00414 0.06087 D5 -3.08459 -0.00289 0.00322 -0.03015 -0.02707 -3.11166 D6 0.80662 0.00019 -0.00488 0.05024 0.04490 0.85152 D7 -1.05164 -0.00098 -0.00256 0.03006 0.02723 -1.02440 D8 0.03438 -0.00156 0.00367 -0.02974 -0.02610 0.00828 D9 -2.35759 0.00152 -0.00442 0.05065 0.04587 -2.31172 D10 2.06733 0.00034 -0.00210 0.03047 0.02820 2.09554 D11 2.98247 0.00323 -0.00606 0.05634 0.05012 3.03259 D12 -0.88321 0.00076 0.00481 -0.03311 -0.02764 -0.91085 D13 1.09867 0.00154 0.00038 -0.01288 -0.01261 1.08606 D14 -0.07614 0.00187 -0.00487 0.04198 0.03672 -0.03943 D15 2.34136 -0.00060 0.00600 -0.04748 -0.04105 2.30031 D16 -1.95995 0.00018 0.00157 -0.02725 -0.02602 -1.98597 D17 -0.82864 -0.00233 0.00159 -0.05415 -0.05241 -0.88105 D18 2.31782 -0.00233 0.00271 -0.04088 -0.03781 2.28001 D19 3.05563 0.00155 -0.00601 0.01844 0.01190 3.06753 D20 -0.08110 0.00155 -0.00489 0.03171 0.02651 -0.05459 D21 1.07242 0.00154 0.00197 -0.02540 -0.02379 1.04863 D22 -2.06431 0.00153 0.00309 -0.01213 -0.00919 -2.07349 D23 2.95940 -0.00086 0.00065 -0.02079 -0.02070 2.93870 D24 0.82691 0.00215 0.00078 0.02384 0.02382 0.85074 D25 -1.16951 -0.00048 -0.00082 0.00072 -0.00001 -1.16952 D26 2.98119 0.00254 -0.00068 0.04535 0.04451 3.02570 D27 0.93557 -0.00008 -0.00221 -0.00587 -0.00827 0.92730 D28 -1.19692 0.00293 -0.00208 0.03876 0.03625 -1.16067 D29 0.79072 0.00175 -0.00530 0.03452 0.02912 0.81985 D30 -2.34487 0.00194 -0.00315 0.04696 0.04388 -2.30099 D31 -3.06277 -0.00157 0.00571 -0.05424 -0.04834 -3.11111 D32 0.08482 -0.00138 0.00786 -0.04179 -0.03358 0.05124 D33 -1.13524 -0.00185 -0.00353 -0.01962 -0.02320 -1.15844 D34 2.01235 -0.00165 -0.00139 -0.00718 -0.00844 2.00391 D35 -1.18297 0.00070 -0.00301 0.05187 0.04916 -1.13381 D36 2.98521 -0.00005 -0.00339 0.04085 0.03642 3.02163 D37 0.86812 -0.00146 -0.00100 0.04271 0.04179 0.90991 D38 0.04146 -0.00009 0.00243 0.00702 0.00908 0.05054 D39 -3.10677 -0.00022 -0.00020 -0.00651 -0.00661 -3.11338 D40 -3.10533 -0.00002 0.00112 -0.00703 -0.00615 -3.11149 D41 0.02963 -0.00015 -0.00150 -0.02057 -0.02185 0.00778 D42 -3.12721 -0.00100 -0.00949 -0.17965 -0.18863 2.96734 D43 0.00534 0.00024 -0.01086 0.05131 0.03988 0.04522 D44 0.01997 -0.00105 -0.00815 -0.16446 -0.17205 -0.15207 D45 -3.13066 0.00019 -0.00953 0.06650 0.05647 -3.07419 D46 3.11279 0.00056 0.00542 0.11121 0.11657 -3.05382 D47 -0.03213 0.00014 0.00630 -0.03716 -0.03062 -0.06275 D48 -0.02173 0.00071 0.00806 0.12574 0.13356 0.11183 D49 3.11653 0.00029 0.00895 -0.02263 -0.01363 3.10290 D50 0.22792 -0.00178 0.00163 -0.04670 -0.04597 0.18196 D51 -1.70366 0.00059 0.00002 -0.04658 -0.04706 -1.75072 Item Value Threshold Converged? Maximum Force 0.025692 0.000450 NO RMS Force 0.004588 0.000300 NO Maximum Displacement 0.194228 0.001800 NO RMS Displacement 0.039035 0.001200 NO Predicted change in Energy=-6.134505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988586 -0.914906 0.111314 2 6 0 -4.029052 -0.258117 1.291464 3 1 0 -4.924861 0.079812 1.792665 4 1 0 -4.864729 -1.172428 -0.476515 5 6 0 -2.648462 -1.269294 -0.403259 6 1 0 -2.624071 -1.776760 -1.376647 7 6 0 -2.687322 0.088762 1.870210 8 1 0 -2.686994 0.717593 2.778193 9 6 0 -1.815146 -1.931329 0.665314 10 6 0 -1.797024 -1.155124 1.938053 11 6 0 -1.173614 -3.059536 0.441601 12 6 0 -1.119585 -1.463581 3.073404 13 1 0 -0.417890 -2.283497 3.151625 14 1 0 -1.112922 -0.844328 3.964336 15 1 0 -0.449625 -3.481518 1.119548 16 1 0 -1.166989 -3.558320 -0.518981 17 16 0 -1.722749 0.403469 -0.570551 18 8 0 -0.332777 0.055310 -0.801697 19 8 0 -2.092828 0.961065 0.916548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351208 0.000000 3 H 2.166337 1.080682 0.000000 4 H 1.086042 2.158719 2.592470 0.000000 5 C 1.478617 2.408442 3.438628 2.219591 0.000000 6 H 2.195159 3.376250 4.334171 2.489177 1.097999 7 C 2.407146 1.501837 2.238900 3.440758 2.648488 8 H 3.386951 2.227890 2.527069 4.348313 3.751112 9 C 2.462493 2.844834 3.871168 3.343600 1.508163 10 C 2.863149 2.490913 3.365943 3.904004 2.493937 11 C 3.554236 4.089467 5.074715 4.245991 2.468589 12 C 4.160070 3.618487 4.301451 5.168442 3.802946 13 H 4.885325 4.539037 5.267333 5.845703 4.317553 14 H 4.808347 3.998963 4.483421 5.822787 4.649125 15 H 4.486454 4.819975 5.758810 5.231869 3.470988 16 H 3.917438 4.728684 5.718507 4.400859 2.729065 17 S 2.708702 3.037076 3.992877 3.516295 1.919132 18 O 3.890995 4.259344 5.274329 4.706556 2.697355 19 O 2.785959 2.318605 3.092668 3.765083 2.650495 6 7 8 9 10 6 H 0.000000 7 C 3.745164 0.000000 8 H 4.846488 1.104473 0.000000 9 C 2.201785 2.508632 3.498738 0.000000 10 C 3.472416 1.531171 2.237174 1.490868 0.000000 11 C 2.656194 3.774124 4.692193 1.316989 2.500958 12 C 4.707920 2.513014 2.702117 2.549802 1.357605 13 H 5.062535 3.524196 3.780850 2.873689 2.155921 14 H 5.628419 2.781142 2.514803 3.543760 2.161113 15 H 3.723628 4.279916 5.038795 2.115197 2.810257 16 H 2.456142 4.617451 5.609386 2.114181 3.494183 17 S 2.493104 2.643248 3.498933 2.643328 2.954289 18 O 2.989494 3.561473 4.335501 2.880326 3.333977 19 O 3.610630 1.422606 1.969272 2.916534 2.368381 11 12 13 14 15 11 C 0.000000 12 C 3.078372 0.000000 13 H 2.918490 1.082015 0.000000 14 H 4.161789 1.085024 1.792980 0.000000 15 H 1.077887 2.887641 2.359152 3.935423 0.000000 16 H 1.082381 4.158775 3.957231 5.241070 1.790332 17 S 3.649439 4.138610 4.772529 4.742793 4.423844 18 O 3.457610 4.235860 4.594129 4.912540 4.026660 19 O 4.151597 3.387940 4.281141 3.675414 4.741083 16 17 18 19 16 H 0.000000 17 S 4.000912 0.000000 18 O 3.719431 1.451435 0.000000 19 O 4.831435 1.630748 2.621171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485226 -1.030248 1.670570 2 6 0 -0.000124 -1.954985 0.813214 3 1 0 -0.057240 -3.017735 1.000761 4 1 0 0.884930 -1.257500 2.654481 5 6 0 0.485660 0.371852 1.201077 6 1 0 0.908698 1.112176 1.892857 7 6 0 -0.395852 -1.423858 -0.534679 8 1 0 -0.695477 -2.169378 -1.292496 9 6 0 -0.856149 0.751585 0.626704 10 6 0 -1.344679 -0.231885 -0.381669 11 6 0 -1.477059 1.854304 0.991314 12 6 0 -2.495093 -0.163021 -1.099231 13 1 0 -3.160807 0.689899 -1.088766 14 1 0 -2.788493 -0.890933 -1.848456 15 1 0 -2.354453 2.239000 0.497323 16 1 0 -1.056103 2.571201 1.684427 17 16 0 1.549653 0.360113 -0.396060 18 8 0 1.330510 1.653699 -1.016765 19 8 0 0.808603 -0.913823 -1.094107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3308579 1.1540192 0.9977790 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 354.0509814219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.016482 -0.009155 -0.019615 Ang= -3.12 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) = -0.256222846440E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9993 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 -0.005515325 0.003947038 0.005792326 2 6 -0.006329656 -0.005423582 -0.005961901 3 1 0.000456936 -0.001068857 -0.000033444 4 1 0.000970893 -0.000676764 0.000954297 5 6 0.006436202 0.008475696 0.000689717 6 1 -0.001795714 -0.002548496 -0.000232978 7 6 0.000784330 -0.012284757 0.010724623 8 1 -0.002865982 -0.002177975 0.005099933 9 6 -0.012831774 0.019738775 0.010132680 10 6 0.007285105 -0.010383737 0.027763180 11 6 0.023083390 -0.013936975 -0.008561472 12 6 -0.005726691 0.010668923 -0.027804661 13 1 -0.004082079 -0.002031198 -0.001087513 14 1 -0.003899855 -0.001782599 -0.002748325 15 1 -0.002854390 -0.004473638 0.004198895 16 1 -0.003020867 -0.002951627 0.001090073 17 16 -0.003001189 -0.007726284 -0.022610932 18 8 0.003513416 -0.000571012 0.000685785 19 8 0.009393250 0.025207071 0.001909718 ------------------------------------------------------------------- Cartesian Forces: Max 0.027804661 RMS 0.009696356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034858697 RMS 0.005852793 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.15D-03 DEPred=-6.13D-03 R= 3.51D-01 Trust test= 3.51D-01 RLast= 4.66D-01 DXMaxT set to 2.98D+00 ITU= 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00239 0.00241 0.00320 0.00471 Eigenvalues --- 0.00749 0.00864 0.01007 0.01399 0.01632 Eigenvalues --- 0.02008 0.03309 0.04300 0.04995 0.06411 Eigenvalues --- 0.07192 0.08223 0.09379 0.09648 0.10482 Eigenvalues --- 0.13429 0.14099 0.14999 0.15806 0.15988 Eigenvalues --- 0.15999 0.16084 0.16106 0.16147 0.17674 Eigenvalues --- 0.20406 0.21460 0.24922 0.26083 0.26733 Eigenvalues --- 0.27452 0.28611 0.36428 0.36986 0.37140 Eigenvalues --- 0.37212 0.37230 0.37230 0.37240 0.37371 Eigenvalues --- 0.43269 0.47672 0.50479 0.76658 0.91042 Eigenvalues --- 1.18640 RFO step: Lambda=-8.69316006D-03 EMin= 2.34972012D-03 Quartic linear search produced a step of -0.36156. Iteration 1 RMS(Cart)= 0.05216612 RMS(Int)= 0.00424781 Iteration 2 RMS(Cart)= 0.00416845 RMS(Int)= 0.00190034 Iteration 3 RMS(Cart)= 0.00001795 RMS(Int)= 0.00190027 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00190027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55341 -0.00546 -0.00014 -0.01362 -0.01393 2.53948 R2 2.05232 -0.00114 -0.00117 -0.00004 -0.00120 2.05112 R3 2.79418 0.00538 -0.00586 0.03302 0.02719 2.82137 R4 2.04219 -0.00073 -0.00231 0.00498 0.00267 2.04486 R5 2.83806 0.00608 -0.01090 0.05228 0.04121 2.87927 R6 2.07492 0.00134 -0.00050 0.00055 0.00005 2.07497 R7 2.85001 0.00426 -0.00488 0.02355 0.01879 2.86881 R8 3.62663 0.00016 0.03799 -0.11986 -0.08172 3.54491 R9 2.08715 0.00295 0.00043 0.00028 0.00072 2.08787 R10 2.89349 -0.00140 -0.01151 0.02820 0.01663 2.91013 R11 2.68834 0.02442 0.06932 -0.06912 0.00012 2.68845 R12 2.81733 -0.00556 0.02208 -0.04720 -0.02505 2.79228 R13 2.48875 0.02724 0.01037 0.03354 0.04392 2.53267 R14 2.56550 -0.03486 -0.01390 -0.03122 -0.04512 2.52038 R15 2.03691 0.00248 -0.00155 0.00744 0.00589 2.04280 R16 2.04540 0.00037 0.00052 -0.00391 -0.00339 2.04202 R17 2.04471 -0.00119 -0.00301 0.00567 0.00267 2.04738 R18 2.05040 -0.00330 -0.00134 -0.00459 -0.00593 2.04447 R19 2.74281 0.00339 -0.00334 0.01001 0.00668 2.74949 R20 3.08167 0.01784 -0.01955 0.06293 0.04343 3.12510 A1 2.16982 -0.00047 -0.00147 0.00280 0.00110 2.17091 A2 2.03487 0.00143 0.00493 -0.01420 -0.00905 2.02583 A3 2.07827 -0.00092 -0.00347 0.01187 0.00817 2.08644 A4 2.19185 -0.00032 0.00057 -0.00400 -0.00355 2.18830 A5 2.00654 0.00033 0.00384 -0.01522 -0.01139 1.99515 A6 2.08244 0.00010 -0.00477 0.02118 0.01629 2.09873 A7 2.02575 -0.00002 0.00345 -0.03151 -0.02966 1.99609 A8 1.93844 -0.00413 0.00846 -0.03000 -0.02272 1.91572 A9 1.83238 0.00328 -0.00986 0.04023 0.03059 1.86297 A10 1.99650 0.00034 0.00850 -0.04215 -0.03527 1.96123 A11 1.89109 -0.00329 -0.01179 0.04601 0.03491 1.92600 A12 1.74960 0.00491 -0.00418 0.04236 0.03833 1.78794 A13 2.03596 -0.00002 0.00651 -0.03503 -0.03061 2.00535 A14 1.92720 -0.00360 0.01048 -0.04663 -0.03744 1.88976 A15 1.83033 0.00049 -0.02080 0.05820 0.03803 1.86837 A16 2.01078 0.00006 0.00567 -0.02993 -0.02620 1.98458 A17 1.77406 0.00133 -0.01029 0.06110 0.05139 1.82545 A18 1.85964 0.00276 0.00094 0.02163 0.02259 1.88224 A19 1.96387 -0.00004 0.00041 -0.00862 -0.00826 1.95562 A20 2.12333 0.00421 -0.00483 -0.00111 -0.00603 2.11729 A21 2.19580 -0.00415 0.00449 0.01007 0.01447 2.21027 A22 1.95850 0.00319 -0.00076 0.00024 -0.00070 1.95779 A23 2.10804 0.00257 -0.00691 0.00355 -0.00332 2.10472 A24 2.21643 -0.00577 0.00775 -0.00356 0.00423 2.22066 A25 2.16002 0.00054 0.00830 -0.00268 -0.00433 2.15569 A26 2.15136 0.00130 -0.00206 0.02201 0.01000 2.16136 A27 1.95375 -0.00033 0.00027 0.01879 0.00908 1.96283 A28 2.16064 -0.00116 0.00587 -0.00986 -0.00831 2.15233 A29 2.16528 -0.00160 -0.00434 0.00748 -0.00117 2.16411 A30 1.94888 0.00336 0.00150 0.01948 0.01667 1.96554 A31 1.84080 -0.00059 -0.00468 -0.00885 -0.01342 1.82738 A32 1.68009 0.00056 -0.00007 0.00573 0.00561 1.68570 A33 2.03149 -0.00148 0.01625 -0.04867 -0.03287 1.99863 A34 2.09034 -0.00826 -0.00188 -0.01950 -0.02198 2.06837 D1 0.00919 -0.00066 -0.00358 0.00317 -0.00042 0.00876 D2 -3.05781 -0.00244 0.00189 -0.02881 -0.02668 -3.08448 D3 3.12787 0.00134 -0.00398 0.02805 0.02384 -3.13148 D4 0.06087 -0.00044 0.00150 -0.00393 -0.00241 0.05846 D5 -3.11166 -0.00304 0.00979 -0.06707 -0.05658 3.11494 D6 0.85152 0.00071 -0.01623 0.05717 0.04074 0.89226 D7 -1.02440 -0.00485 -0.00985 0.00110 -0.00863 -1.03303 D8 0.00828 -0.00115 0.00944 -0.04366 -0.03365 -0.02537 D9 -2.31172 0.00261 -0.01658 0.08058 0.06367 -2.24805 D10 2.09554 -0.00295 -0.01020 0.02451 0.01431 2.10984 D11 3.03259 0.00325 -0.01812 0.07514 0.05633 3.08892 D12 -0.91085 -0.00049 0.00999 -0.05437 -0.04373 -0.95459 D13 1.08606 0.00132 0.00456 -0.01990 -0.01556 1.07049 D14 -0.03943 0.00161 -0.01327 0.04635 0.03239 -0.00704 D15 2.30031 -0.00213 0.01484 -0.08316 -0.06767 2.23264 D16 -1.98597 -0.00032 0.00941 -0.04869 -0.03950 -2.02547 D17 -0.88105 -0.00065 0.01895 -0.04471 -0.02535 -0.90640 D18 2.28001 -0.00205 0.01367 -0.06295 -0.04871 2.23130 D19 3.06753 0.00317 -0.00430 0.07208 0.06722 3.13475 D20 -0.05459 0.00177 -0.00958 0.05384 0.04387 -0.01073 D21 1.04863 0.00400 0.00860 0.01066 0.01931 1.06794 D22 -2.07349 0.00260 0.00332 -0.00758 -0.00405 -2.07754 D23 2.93870 -0.00126 0.00748 -0.01703 -0.00909 2.92961 D24 0.85074 0.00028 -0.00861 0.03565 0.02775 0.87849 D25 -1.16952 -0.00118 0.00000 -0.00538 -0.00541 -1.17493 D26 3.02570 0.00037 -0.01609 0.04730 0.03143 3.05713 D27 0.92730 0.00028 0.00299 -0.01374 -0.01069 0.91661 D28 -1.16067 0.00182 -0.01311 0.03895 0.02616 -1.13451 D29 0.81985 0.00094 -0.01053 0.07165 0.06071 0.88055 D30 -2.30099 0.00134 -0.01587 0.06034 0.04403 -2.25696 D31 -3.11111 -0.00275 0.01748 -0.05818 -0.04013 3.13195 D32 0.05124 -0.00235 0.01214 -0.06949 -0.05681 -0.00556 D33 -1.15844 0.00063 0.00839 0.01449 0.02294 -1.13550 D34 2.00391 0.00103 0.00305 0.00318 0.00626 2.01017 D35 -1.13381 0.00171 -0.01777 0.06074 0.04296 -1.09085 D36 3.02163 0.00094 -0.01317 0.04899 0.03556 3.05719 D37 0.90991 -0.00091 -0.01511 0.04483 0.02931 0.93922 D38 0.05054 -0.00004 -0.00328 -0.02441 -0.02764 0.02290 D39 -3.11338 -0.00034 0.00239 -0.01214 -0.00972 -3.12310 D40 -3.11149 0.00154 0.00223 -0.00543 -0.00307 -3.11456 D41 0.00778 0.00124 0.00790 0.00685 0.01485 0.02263 D42 2.96734 0.00618 0.06820 0.12830 0.19622 -3.11962 D43 0.04522 -0.00285 -0.01442 -0.10308 -0.11708 -0.07186 D44 -0.15207 0.00452 0.06220 0.10776 0.16955 0.01748 D45 -3.07419 -0.00451 -0.02042 -0.12361 -0.14374 3.06525 D46 -3.05382 -0.00335 -0.04215 -0.07116 -0.11322 3.11614 D47 -0.06275 0.00224 0.01107 0.08298 0.09396 0.03121 D48 0.11183 -0.00302 -0.04829 -0.08434 -0.13254 -0.02071 D49 3.10290 0.00256 0.00493 0.06980 0.07464 -3.10564 D50 0.18196 -0.00161 0.01662 -0.06176 -0.04470 0.13725 D51 -1.75072 -0.00080 0.01702 -0.03994 -0.02273 -1.77345 Item Value Threshold Converged? Maximum Force 0.034859 0.000450 NO RMS Force 0.005853 0.000300 NO Maximum Displacement 0.166561 0.001800 NO RMS Displacement 0.052490 0.001200 NO Predicted change in Energy=-6.655510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969880 -0.924755 0.129574 2 6 0 -4.014037 -0.273922 1.304461 3 1 0 -4.916306 0.003463 1.833517 4 1 0 -4.844986 -1.241206 -0.429133 5 6 0 -2.607977 -1.214804 -0.409081 6 1 0 -2.604253 -1.770183 -1.356286 7 6 0 -2.649728 0.129528 1.849790 8 1 0 -2.677544 0.710830 2.788945 9 6 0 -1.766279 -1.889085 0.659348 10 6 0 -1.768778 -1.131172 1.927771 11 6 0 -1.124461 -3.040373 0.416818 12 6 0 -1.118607 -1.436450 3.051565 13 1 0 -0.506030 -2.323149 3.162598 14 1 0 -1.183196 -0.858464 3.963834 15 1 0 -0.532237 -3.560805 1.156406 16 1 0 -1.208163 -3.592624 -0.508214 17 16 0 -1.746482 0.438326 -0.618701 18 8 0 -0.351372 0.100206 -0.855922 19 8 0 -2.064912 1.011912 0.899333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343835 0.000000 3 H 2.158873 1.082096 0.000000 4 H 1.085406 2.152083 2.583384 0.000000 5 C 1.493003 2.408006 3.441192 2.237255 0.000000 6 H 2.188028 3.362419 4.320446 2.481998 1.098024 7 C 2.411111 1.523646 2.270140 3.448415 2.628968 8 H 3.378983 2.227026 2.534811 4.343303 3.733668 9 C 2.463016 2.842066 3.857859 3.329110 1.518107 10 C 2.849731 2.482857 3.347120 3.876875 2.484376 11 C 3.557353 4.097660 5.064589 4.218405 2.493117 12 C 4.114562 3.575942 4.240225 5.102870 3.774045 13 H 4.811756 4.467451 5.160437 5.735649 4.289930 14 H 4.740417 3.927800 4.383751 5.731785 4.612956 15 H 4.452025 4.790454 5.690566 5.147259 3.501880 16 H 3.892477 4.708769 5.671496 4.331501 2.761038 17 S 2.713191 3.057394 4.031161 3.529517 1.875888 18 O 3.887846 4.268764 5.299157 4.708939 2.649752 19 O 2.823492 2.369934 3.165456 3.817090 2.639153 6 7 8 9 10 6 H 0.000000 7 C 3.726915 0.000000 8 H 4.831536 1.104852 0.000000 9 C 2.186120 2.504482 3.482118 0.000000 10 C 3.448389 1.539973 2.227206 1.477611 0.000000 11 C 2.635729 3.798437 4.702189 1.340230 2.518566 12 C 4.663440 2.498175 2.666471 2.519337 1.333728 13 H 5.012846 3.512055 3.749682 2.836001 2.130760 14 H 5.581605 2.756089 2.464979 3.510241 2.136078 15 H 3.716611 4.310813 5.051178 2.136486 2.833224 16 H 2.447363 4.636023 5.616944 2.139332 3.508142 17 S 2.481394 2.646632 3.543048 2.655305 2.991378 18 O 2.970554 3.550236 4.366806 2.873201 3.357719 19 O 3.621983 1.422667 2.009130 2.926185 2.395452 11 12 13 14 15 11 C 0.000000 12 C 3.084557 0.000000 13 H 2.904510 1.083426 0.000000 14 H 4.164793 1.081885 1.801620 0.000000 15 H 1.081003 2.906604 2.357391 3.950703 0.000000 16 H 1.080589 4.162828 3.947078 5.241705 1.796899 17 S 3.682467 4.168917 4.843830 4.795684 4.540754 18 O 3.475740 4.268304 4.695218 4.984078 4.181528 19 O 4.187874 3.394419 4.321472 3.696877 4.829589 16 17 18 19 16 H 0.000000 17 S 4.068237 0.000000 18 O 3.806834 1.454968 0.000000 19 O 4.890497 1.653731 2.616935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357427 -0.991497 1.710850 2 6 0 -0.142632 -1.919580 0.877486 3 1 0 -0.303818 -2.960916 1.123590 4 1 0 0.665833 -1.187792 2.732838 5 6 0 0.479683 0.389723 1.157369 6 1 0 0.866307 1.130602 1.869604 7 6 0 -0.427138 -1.410640 -0.530184 8 1 0 -0.789280 -2.177925 -1.237875 9 6 0 -0.841233 0.814733 0.541578 10 6 0 -1.350295 -0.182767 -0.422365 11 6 0 -1.427371 1.971468 0.880134 12 6 0 -2.467186 -0.107534 -1.147434 13 1 0 -3.159460 0.723860 -1.089516 14 1 0 -2.807479 -0.886447 -1.816739 15 1 0 -2.376133 2.299577 0.479180 16 1 0 -1.048670 2.637490 1.642153 17 16 0 1.604764 0.274463 -0.339247 18 8 0 1.460409 1.557808 -1.009411 19 8 0 0.813209 -0.976971 -1.075574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422178 1.1423510 0.9868273 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 353.6529363852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 0.015183 0.016422 0.022587 Ang= 3.64 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) = -0.299144622358E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9991 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 0.000242087 0.001209391 0.000300090 2 6 0.003798812 0.002409319 -0.000424387 3 1 0.002865251 -0.000002437 0.000455151 4 1 0.001979242 -0.000685223 -0.000190611 5 6 -0.001427175 -0.003223017 0.004374263 6 1 -0.000855321 -0.000882795 -0.003014574 7 6 -0.007476489 -0.016423820 0.007910285 8 1 -0.000676565 0.001348900 0.000758787 9 6 0.001454091 -0.006275723 -0.005930634 10 6 -0.002102421 0.005426214 0.004442925 11 6 -0.007903907 0.001134252 0.006586013 12 6 -0.002711395 -0.005418799 -0.000155380 13 1 0.001077430 0.001276717 -0.000969396 14 1 0.001163984 0.001075125 -0.001448309 15 1 0.001722396 0.001981275 -0.000522608 16 1 0.002259464 0.002585837 -0.000895694 17 16 0.000692429 -0.003981600 -0.017011926 18 8 0.002911996 0.001749248 -0.000046780 19 8 0.002986091 0.016697138 0.005782785 ------------------------------------------------------------------- Cartesian Forces: Max 0.017011926 RMS 0.004971441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014478568 RMS 0.002770219 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -4.29D-03 DEPred=-6.66D-03 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 5.0108D+00 1.4553D+00 Trust test= 6.45D-01 RLast= 4.85D-01 DXMaxT set to 2.98D+00 ITU= 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00238 0.00241 0.00252 0.00535 Eigenvalues --- 0.00743 0.00915 0.01041 0.01401 0.01622 Eigenvalues --- 0.02101 0.03442 0.04675 0.05047 0.06478 Eigenvalues --- 0.07151 0.07680 0.09102 0.09794 0.10252 Eigenvalues --- 0.13178 0.14608 0.14938 0.15828 0.15993 Eigenvalues --- 0.16001 0.16080 0.16145 0.16197 0.17829 Eigenvalues --- 0.20422 0.23693 0.24910 0.26286 0.26871 Eigenvalues --- 0.27369 0.29100 0.35898 0.36957 0.37153 Eigenvalues --- 0.37211 0.37230 0.37230 0.37303 0.37671 Eigenvalues --- 0.41811 0.47114 0.48427 0.68373 0.92125 Eigenvalues --- 1.18630 RFO step: Lambda=-5.33859347D-03 EMin= 2.34407102D-03 Quartic linear search produced a step of -0.18684. Iteration 1 RMS(Cart)= 0.05145091 RMS(Int)= 0.00866919 Iteration 2 RMS(Cart)= 0.00878295 RMS(Int)= 0.00370533 Iteration 3 RMS(Cart)= 0.00020962 RMS(Int)= 0.00369963 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00369963 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00369963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53948 0.00132 0.00260 -0.01502 -0.01255 2.52693 R2 2.05112 -0.00130 0.00022 -0.00187 -0.00164 2.04948 R3 2.82137 -0.00184 -0.00508 0.02407 0.01906 2.84043 R4 2.04486 -0.00217 -0.00050 0.00123 0.00073 2.04560 R5 2.87927 -0.00555 -0.00770 0.02663 0.01873 2.89801 R6 2.07497 0.00304 -0.00001 0.00737 0.00737 2.08233 R7 2.86881 -0.00065 -0.00351 0.00747 0.00405 2.87286 R8 3.54491 0.00471 0.01527 -0.05417 -0.03890 3.50602 R9 2.08787 0.00137 -0.00013 0.00471 0.00457 2.09244 R10 2.91013 -0.00310 -0.00311 -0.00261 -0.00584 2.90429 R11 2.68845 0.01345 -0.00002 0.08042 0.08049 2.76894 R12 2.79228 0.00159 0.00468 -0.04342 -0.03879 2.75349 R13 2.53267 -0.00771 -0.00821 0.03791 0.02970 2.56237 R14 2.52038 -0.00170 0.00843 -0.04701 -0.03858 2.48181 R15 2.04280 -0.00037 -0.00110 0.00845 0.00735 2.05015 R16 2.04202 -0.00073 0.00063 -0.00260 -0.00196 2.04005 R17 2.04738 -0.00054 -0.00050 0.00401 0.00351 2.05089 R18 2.04447 -0.00072 0.00111 -0.00546 -0.00435 2.04012 R19 2.74949 0.00239 -0.00125 0.01158 0.01034 2.75983 R20 3.12510 0.01448 -0.00812 0.06038 0.05247 3.17757 A1 2.17091 0.00119 -0.00020 0.00845 0.00804 2.17895 A2 2.02583 0.00084 0.00169 -0.00802 -0.00618 2.01965 A3 2.08644 -0.00203 -0.00153 -0.00048 -0.00220 2.08424 A4 2.18830 0.00083 0.00066 0.00365 0.00419 2.19248 A5 1.99515 0.00228 0.00213 -0.00730 -0.00534 1.98981 A6 2.09873 -0.00305 -0.00304 0.00522 0.00206 2.10079 A7 1.99609 0.00109 0.00554 -0.03400 -0.02919 1.96690 A8 1.91572 -0.00328 0.00425 -0.02870 -0.02501 1.89071 A9 1.86297 0.00001 -0.00572 0.02461 0.01886 1.88182 A10 1.96123 0.00127 0.00659 -0.02842 -0.02308 1.93815 A11 1.92600 -0.00221 -0.00652 0.02534 0.01924 1.94525 A12 1.78794 0.00325 -0.00716 0.05409 0.04712 1.83506 A13 2.00535 0.00060 0.00572 -0.03334 -0.02813 1.97723 A14 1.88976 -0.00153 0.00699 -0.03584 -0.02909 1.86067 A15 1.86837 -0.00167 -0.00711 0.02493 0.01831 1.88668 A16 1.98458 0.00088 0.00490 -0.01545 -0.01140 1.97318 A17 1.82545 -0.00092 -0.00960 0.04407 0.03468 1.86013 A18 1.88224 0.00273 -0.00422 0.02621 0.02155 1.90378 A19 1.95562 0.00149 0.00154 -0.00028 0.00133 1.95695 A20 2.11729 0.00351 0.00113 0.02203 0.02314 2.14043 A21 2.21027 -0.00501 -0.00270 -0.02174 -0.02447 2.18580 A22 1.95779 0.00076 0.00013 0.00362 0.00349 1.96128 A23 2.10472 0.00371 0.00062 0.02757 0.02813 2.13285 A24 2.22066 -0.00447 -0.00079 -0.03107 -0.03188 2.18878 A25 2.15569 -0.00036 0.00081 -0.00365 -0.02216 2.13353 A26 2.16136 -0.00035 -0.00187 0.01280 -0.00836 2.15300 A27 1.96283 0.00106 -0.00170 0.01627 -0.00559 1.95725 A28 2.15233 -0.00002 0.00155 -0.00836 -0.01588 2.13646 A29 2.16411 -0.00054 0.00022 -0.00234 -0.01118 2.15293 A30 1.96554 0.00069 -0.00311 0.02111 0.00874 1.97428 A31 1.82738 0.00318 0.00251 0.01057 0.01325 1.84062 A32 1.68570 -0.00094 -0.00105 0.00023 -0.00101 1.68469 A33 1.99863 -0.00120 0.00614 -0.04709 -0.04097 1.95765 A34 2.06837 -0.00383 0.00411 -0.03199 -0.02817 2.04020 D1 0.00876 -0.00049 0.00008 -0.00297 -0.00299 0.00577 D2 -3.08448 -0.00174 0.00498 -0.04081 -0.03591 -3.12039 D3 -3.13148 0.00055 -0.00445 0.02875 0.02411 -3.10737 D4 0.05846 -0.00071 0.00045 -0.00909 -0.00881 0.04965 D5 3.11494 -0.00081 0.01057 -0.05664 -0.04556 3.06938 D6 0.89226 -0.00063 -0.00761 0.03327 0.02558 0.91784 D7 -1.03303 -0.00291 0.00161 -0.02837 -0.02656 -1.05959 D8 -0.02537 0.00017 0.00629 -0.02656 -0.02004 -0.04541 D9 -2.24805 0.00034 -0.01190 0.06335 0.05110 -2.19695 D10 2.10984 -0.00194 -0.00267 0.00171 -0.00104 2.10880 D11 3.08892 0.00036 -0.01052 0.04745 0.03643 3.12535 D12 -0.95459 0.00072 0.00817 -0.03031 -0.02193 -0.97652 D13 1.07049 0.00226 0.00291 -0.00485 -0.00234 1.06815 D14 -0.00704 -0.00094 -0.00605 0.01176 0.00534 -0.00170 D15 2.23264 -0.00058 0.01264 -0.06600 -0.05303 2.17961 D16 -2.02547 0.00097 0.00738 -0.04054 -0.03344 -2.05891 D17 -0.90640 0.00097 0.00474 -0.01741 -0.01253 -0.91894 D18 2.23130 0.00083 0.00910 -0.01407 -0.00476 2.22654 D19 3.13475 0.00117 -0.01256 0.07364 0.06069 -3.08774 D20 -0.01073 0.00103 -0.00820 0.07698 0.06846 0.05774 D21 1.06794 0.00127 -0.00361 0.02541 0.02137 1.08932 D22 -2.07754 0.00113 0.00076 0.02875 0.02914 -2.04840 D23 2.92961 -0.00107 0.00170 -0.00557 -0.00345 2.92616 D24 0.87849 -0.00030 -0.00519 0.04181 0.03721 0.91570 D25 -1.17493 -0.00110 0.00101 -0.01550 -0.01477 -1.18970 D26 3.05713 -0.00033 -0.00587 0.03188 0.02590 3.08303 D27 0.91661 0.00115 0.00200 -0.00678 -0.00485 0.91175 D28 -1.13451 0.00192 -0.00489 0.04060 0.03581 -1.09870 D29 0.88055 -0.00104 -0.01134 0.05261 0.04145 0.92200 D30 -2.25696 -0.00074 -0.00823 0.02205 0.01333 -2.24363 D31 3.13195 -0.00083 0.00750 -0.03403 -0.02617 3.10578 D32 -0.00556 -0.00053 0.01061 -0.06459 -0.05429 -0.05985 D33 -1.13550 0.00028 -0.00429 0.02821 0.02420 -1.11130 D34 2.01017 0.00058 -0.00117 -0.00235 -0.00391 2.00626 D35 -1.09085 -0.00001 -0.00803 0.04458 0.03642 -1.05443 D36 3.05719 0.00062 -0.00664 0.04748 0.04071 3.09789 D37 0.93922 -0.00128 -0.00548 0.02874 0.02300 0.96222 D38 0.02290 0.00058 0.00517 -0.02627 -0.02123 0.00167 D39 -3.12310 0.00028 0.00182 0.00694 0.00814 -3.11497 D40 -3.11456 0.00070 0.00057 -0.02995 -0.02937 3.13926 D41 0.02263 0.00040 -0.00277 0.00327 0.00000 0.02262 D42 -3.11962 -0.00207 -0.03666 -0.14129 -0.17551 2.98805 D43 -0.07186 0.00292 0.02188 0.22037 0.23983 0.16797 D44 0.01748 -0.00221 -0.03168 -0.13736 -0.16662 -0.14914 D45 3.06525 0.00278 0.02686 0.22430 0.24872 -2.96922 D46 3.11614 0.00138 0.02115 0.13080 0.15114 -3.01590 D47 0.03121 -0.00179 -0.01756 -0.11439 -0.13117 -0.09996 D48 -0.02071 0.00171 0.02476 0.09514 0.11913 0.09842 D49 -3.10564 -0.00146 -0.01395 -0.15005 -0.16319 3.01436 D50 0.13725 -0.00004 0.00835 -0.05513 -0.04638 0.09087 D51 -1.77345 -0.00281 0.00425 -0.05389 -0.04948 -1.82292 Item Value Threshold Converged? Maximum Force 0.014479 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.299903 0.001800 NO RMS Displacement 0.056505 0.001200 NO Predicted change in Energy=-3.627419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983039 -0.900349 0.136996 2 6 0 -4.022086 -0.248044 1.303639 3 1 0 -4.919418 0.017404 1.847795 4 1 0 -4.854170 -1.240726 -0.412087 5 6 0 -2.610381 -1.194165 -0.400368 6 1 0 -2.634926 -1.794829 -1.323857 7 6 0 -2.642044 0.142166 1.846802 8 1 0 -2.689109 0.695740 2.804607 9 6 0 -1.811650 -1.895858 0.686286 10 6 0 -1.824113 -1.155557 1.941234 11 6 0 -1.169348 -3.071715 0.477968 12 6 0 -1.196620 -1.509025 3.039464 13 1 0 -0.526903 -2.362168 3.077828 14 1 0 -1.134023 -0.881280 3.915547 15 1 0 -0.489396 -3.497156 1.208490 16 1 0 -1.049461 -3.517893 -0.497727 17 16 0 -1.746379 0.425833 -0.667313 18 8 0 -0.344355 0.086369 -0.895288 19 8 0 -2.007806 1.038526 0.876608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337192 0.000000 3 H 2.155437 1.082485 0.000000 4 H 1.084536 2.149767 2.587318 0.000000 5 C 1.503089 2.406594 3.442933 2.244302 0.000000 6 H 2.179816 3.349701 4.308419 2.462397 1.101922 7 C 2.410091 1.533560 2.280789 3.450865 2.614680 8 H 3.367180 2.218211 2.519902 4.334110 3.721532 9 C 2.451058 2.825322 3.829869 3.300386 1.520251 10 C 2.825132 2.461949 3.311417 3.837528 2.470387 11 C 3.570427 4.097922 5.047980 4.209825 2.524529 12 C 4.069267 3.547734 4.196342 5.036155 3.732332 13 H 4.767629 4.453490 5.144855 5.671189 4.219356 14 H 4.732304 3.945118 4.405956 5.718139 4.572160 15 H 4.482973 4.800591 5.690864 5.173876 3.520052 16 H 3.982498 4.772141 5.742505 4.434933 2.801011 17 S 2.721823 3.085062 4.069491 3.535665 1.855305 18 O 3.908867 4.298001 5.334834 4.725790 2.649450 19 O 2.864927 2.427950 3.234714 3.867494 2.641718 6 7 8 9 10 6 H 0.000000 7 C 3.715519 0.000000 8 H 4.821834 1.107272 0.000000 9 C 2.174550 2.487949 3.460288 0.000000 10 C 3.424458 1.536884 2.218317 1.457084 0.000000 11 C 2.650459 3.790985 4.681521 1.355946 2.498305 12 C 4.603149 2.497624 2.672764 2.462793 1.313315 13 H 4.913296 3.501562 3.755074 2.754541 2.104878 14 H 5.526178 2.757041 2.477796 3.452053 2.109351 15 H 3.730147 4.276213 4.996669 2.141310 2.793111 16 H 2.482970 4.629164 5.598978 2.147980 3.482707 17 S 2.480304 2.683925 3.607744 2.688260 3.051452 18 O 2.994877 3.577924 4.422491 2.929770 3.431898 19 O 3.641872 1.465262 2.073368 2.947084 2.445643 11 12 13 14 15 11 C 0.000000 12 C 3.000668 0.000000 13 H 2.770463 1.085286 0.000000 14 H 4.076298 1.079585 1.806487 0.000000 15 H 1.084895 2.793796 2.187243 3.819229 0.000000 16 H 1.079550 4.070495 3.793859 5.141582 1.795906 17 S 3.725249 4.217358 4.825573 4.804803 4.526421 18 O 3.541178 4.330579 4.670579 4.970317 4.157953 19 O 4.213788 3.438893 4.313138 3.699230 4.794593 16 17 18 19 16 H 0.000000 17 S 4.008420 0.000000 18 O 3.694040 1.460438 0.000000 19 O 4.854707 1.681496 2.610228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281030 -1.062442 1.678601 2 6 0 -0.219003 -1.948952 0.811335 3 1 0 -0.441734 -2.985942 1.027702 4 1 0 0.530680 -1.279094 2.711536 5 6 0 0.461939 0.333932 1.152590 6 1 0 0.807236 1.038341 1.926418 7 6 0 -0.453005 -1.382749 -0.594533 8 1 0 -0.851659 -2.130803 -1.306952 9 6 0 -0.855350 0.791036 0.546812 10 6 0 -1.370254 -0.160769 -0.428913 11 6 0 -1.453479 1.957764 0.892610 12 6 0 -2.472096 -0.012818 -1.128092 13 1 0 -3.061841 0.897775 -1.098637 14 1 0 -2.765014 -0.682005 -1.923008 15 1 0 -2.315767 2.345968 0.360864 16 1 0 -0.976619 2.712046 1.500139 17 16 0 1.648636 0.254971 -0.271373 18 8 0 1.558682 1.557476 -0.925795 19 8 0 0.838549 -0.943203 -1.129025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586048 1.1256546 0.9679744 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 353.0431956175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.015733 0.012572 0.011971 Ang= -2.68 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) = -0.252590618550E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9993 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 0.003677869 -0.001202304 -0.006269515 2 6 0.009430178 0.009165845 0.004452036 3 1 0.003378507 0.000832005 0.000332777 4 1 0.001867493 -0.000197942 -0.000818451 5 6 -0.007988063 -0.013191601 0.004166911 6 1 0.000336713 0.000943610 -0.003640754 7 6 -0.007845780 -0.004345175 -0.004492461 8 1 0.002625240 0.004170444 -0.004552154 9 6 0.006271889 -0.028256574 -0.021168390 10 6 -0.014953076 0.020081196 -0.011786596 11 6 0.006322486 0.031229067 -0.001546576 12 6 0.025884146 0.000134616 0.019492684 13 1 -0.004028230 -0.003253010 0.003887827 14 1 -0.003381731 -0.002404870 0.004364479 15 1 -0.007097383 -0.003209596 0.001110090 16 1 -0.006868070 -0.003456786 0.001641471 17 16 0.003286341 -0.001859766 -0.004426195 18 8 -0.001186745 0.001887216 0.000023326 19 8 -0.009731785 -0.007066375 0.019229492 ------------------------------------------------------------------- Cartesian Forces: Max 0.031229067 RMS 0.009870134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033514501 RMS 0.005654802 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 4.66D-03 DEPred=-3.63D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.77D-01 DXMaxT set to 1.49D+00 ITU= -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72330. Iteration 1 RMS(Cart)= 0.04175377 RMS(Int)= 0.00317086 Iteration 2 RMS(Cart)= 0.00321704 RMS(Int)= 0.00081896 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00081891 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52693 0.00835 0.00908 0.00000 0.00911 2.53604 R2 2.04948 -0.00102 0.00119 0.00000 0.00119 2.05067 R3 2.84043 -0.00585 -0.01379 0.00000 -0.01380 2.82663 R4 2.04560 -0.00243 -0.00053 0.00000 -0.00053 2.04507 R5 2.89801 -0.01067 -0.01355 0.00000 -0.01351 2.88450 R6 2.08233 0.00253 -0.00533 0.00000 -0.00533 2.07700 R7 2.87286 -0.00454 -0.00293 0.00000 -0.00295 2.86991 R8 3.50602 0.00147 0.02813 0.00000 0.02813 3.53415 R9 2.09244 -0.00196 -0.00331 0.00000 -0.00331 2.08913 R10 2.90429 -0.00315 0.00422 0.00000 0.00425 2.90854 R11 2.76894 -0.01696 -0.05822 0.00000 -0.05824 2.71071 R12 2.75349 0.01986 0.02806 0.00000 0.02806 2.78156 R13 2.56237 -0.02511 -0.02148 0.00000 -0.02148 2.54088 R14 2.48181 0.03351 0.02790 0.00000 0.02790 2.50971 R15 2.05015 -0.00244 -0.00532 0.00000 -0.00532 2.04483 R16 2.04005 -0.00082 0.00142 0.00000 0.00142 2.04147 R17 2.05089 0.00021 -0.00254 0.00000 -0.00254 2.04835 R18 2.04012 0.00195 0.00314 0.00000 0.00314 2.04326 R19 2.75983 -0.00158 -0.00748 0.00000 -0.00748 2.75235 R20 3.17757 0.00754 -0.03795 0.00000 -0.03800 3.13957 A1 2.17895 0.00189 -0.00582 0.00000 -0.00577 2.17318 A2 2.01965 -0.00013 0.00447 0.00000 0.00444 2.02409 A3 2.08424 -0.00175 0.00159 0.00000 0.00164 2.08588 A4 2.19248 0.00085 -0.00303 0.00000 -0.00300 2.18949 A5 1.98981 0.00338 0.00387 0.00000 0.00390 1.99370 A6 2.10079 -0.00423 -0.00149 0.00000 -0.00146 2.09933 A7 1.96690 0.00160 0.02111 0.00000 0.02133 1.98824 A8 1.89071 0.00271 0.01809 0.00000 0.01826 1.90897 A9 1.88182 -0.00493 -0.01364 0.00000 -0.01364 1.86819 A10 1.93815 0.00080 0.01669 0.00000 0.01702 1.95516 A11 1.94525 0.00165 -0.01392 0.00000 -0.01404 1.93121 A12 1.83506 -0.00219 -0.03408 0.00000 -0.03414 1.80092 A13 1.97723 0.00164 0.02034 0.00000 0.02055 1.99778 A14 1.86067 0.00316 0.02104 0.00000 0.02115 1.88182 A15 1.88668 -0.00314 -0.01325 0.00000 -0.01337 1.87331 A16 1.97318 0.00071 0.00825 0.00000 0.00850 1.98169 A17 1.86013 -0.00298 -0.02508 0.00000 -0.02515 1.83498 A18 1.90378 0.00035 -0.01558 0.00000 -0.01550 1.88828 A19 1.95695 -0.00025 -0.00096 0.00000 -0.00097 1.95597 A20 2.14043 -0.00217 -0.01673 0.00000 -0.01673 2.12370 A21 2.18580 0.00242 0.01770 0.00000 0.01770 2.20351 A22 1.96128 -0.00238 -0.00252 0.00000 -0.00246 1.95882 A23 2.13285 -0.00171 -0.02034 0.00000 -0.02034 2.11251 A24 2.18878 0.00412 0.02306 0.00000 0.02307 2.21184 A25 2.13353 0.00201 0.01603 0.00000 0.02040 2.15393 A26 2.15300 0.00052 0.00605 0.00000 0.01042 2.16342 A27 1.95725 0.00070 0.00404 0.00000 0.00841 1.96566 A28 2.13646 0.00270 0.01148 0.00000 0.01352 2.14997 A29 2.15293 0.00156 0.00809 0.00000 0.01012 2.16305 A30 1.97428 -0.00243 -0.00632 0.00000 -0.00429 1.96999 A31 1.84062 0.00255 -0.00958 0.00000 -0.00961 1.83101 A32 1.68469 -0.00075 0.00073 0.00000 0.00078 1.68547 A33 1.95765 0.00034 0.02964 0.00000 0.02965 1.98730 A34 2.04020 0.00333 0.02038 0.00000 0.02046 2.06066 D1 0.00577 0.00037 0.00216 0.00000 0.00219 0.00796 D2 -3.12039 0.00042 0.02597 0.00000 0.02599 -3.09441 D3 -3.10737 -0.00014 -0.01744 0.00000 -0.01739 -3.12476 D4 0.04965 -0.00009 0.00637 0.00000 0.00641 0.05606 D5 3.06938 0.00218 0.03296 0.00000 0.03283 3.10221 D6 0.91784 -0.00186 -0.01850 0.00000 -0.01847 0.89937 D7 -1.05959 0.00181 0.01921 0.00000 0.01917 -1.04042 D8 -0.04541 0.00163 0.01450 0.00000 0.01443 -0.03098 D9 -2.19695 -0.00240 -0.03696 0.00000 -0.03687 -2.23382 D10 2.10880 0.00127 0.00075 0.00000 0.00077 2.10957 D11 3.12535 -0.00272 -0.02635 0.00000 -0.02622 3.09913 D12 -0.97652 0.00160 0.01586 0.00000 0.01579 -0.96073 D13 1.06815 0.00208 0.00169 0.00000 0.00178 1.06994 D14 -0.00170 -0.00272 -0.00386 0.00000 -0.00375 -0.00546 D15 2.17961 0.00160 0.03836 0.00000 0.03826 2.21787 D16 -2.05891 0.00208 0.02418 0.00000 0.02425 -2.03465 D17 -0.91894 0.00348 0.00907 0.00000 0.00902 -0.90992 D18 2.22654 0.00290 0.00345 0.00000 0.00338 2.22992 D19 -3.08774 -0.00095 -0.04390 0.00000 -0.04379 -3.13153 D20 0.05774 -0.00153 -0.04952 0.00000 -0.04943 0.00830 D21 1.08932 -0.00203 -0.01546 0.00000 -0.01537 1.07395 D22 -2.04840 -0.00261 -0.02108 0.00000 -0.02101 -2.06940 D23 2.92616 -0.00016 0.00250 0.00000 0.00240 2.92856 D24 0.91570 -0.00090 -0.02692 0.00000 -0.02705 0.88865 D25 -1.18970 -0.00048 0.01068 0.00000 0.01074 -1.17896 D26 3.08303 -0.00123 -0.01873 0.00000 -0.01872 3.06432 D27 0.91175 0.00003 0.00351 0.00000 0.00352 0.91528 D28 -1.09870 -0.00071 -0.02590 0.00000 -0.02593 -1.12464 D29 0.92200 -0.00328 -0.02998 0.00000 -0.03000 0.89200 D30 -2.24363 -0.00211 -0.00964 0.00000 -0.00953 -2.25316 D31 3.10578 0.00158 0.01893 0.00000 0.01883 3.12461 D32 -0.05985 0.00275 0.03927 0.00000 0.03931 -0.02055 D33 -1.11130 -0.00147 -0.01751 0.00000 -0.01757 -1.12886 D34 2.00626 -0.00030 0.00283 0.00000 0.00291 2.00917 D35 -1.05443 -0.00061 -0.02635 0.00000 -0.02633 -1.08075 D36 3.09789 0.00090 -0.02944 0.00000 -0.02939 3.06850 D37 0.96222 0.00162 -0.01664 0.00000 -0.01657 0.94565 D38 0.00167 0.00002 0.01536 0.00000 0.01538 0.01705 D39 -3.11497 -0.00110 -0.00589 0.00000 -0.00576 -3.12073 D40 3.13926 0.00060 0.02124 0.00000 0.02124 -3.12269 D41 0.02262 -0.00051 0.00000 0.00000 0.00010 0.02272 D42 2.98805 0.00670 0.12695 0.00000 0.12691 3.11496 D43 0.16797 -0.00625 -0.17347 0.00000 -0.17344 -0.00547 D44 -0.14914 0.00605 0.12052 0.00000 0.12049 -0.02866 D45 -2.96922 -0.00690 -0.17990 0.00000 -0.17986 3.13410 D46 -3.01590 -0.00600 -0.10932 0.00000 -0.10931 -3.12521 D47 -0.09996 0.00417 0.09487 0.00000 0.09486 -0.00510 D48 0.09842 -0.00477 -0.08616 0.00000 -0.08615 0.01227 D49 3.01436 0.00539 0.11803 0.00000 0.11802 3.13237 D50 0.09087 0.00079 0.03355 0.00000 0.03346 0.12434 D51 -1.82292 -0.00178 0.03579 0.00000 0.03575 -1.78717 Item Value Threshold Converged? Maximum Force 0.033515 0.000450 NO RMS Force 0.005655 0.000300 NO Maximum Displacement 0.216015 0.001800 NO RMS Displacement 0.041246 0.001200 NO Predicted change in Energy=-8.263226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973785 -0.917711 0.131581 2 6 0 -4.016609 -0.266321 1.304125 3 1 0 -4.917583 0.007827 1.837278 4 1 0 -4.847782 -1.240869 -0.424550 5 6 0 -2.608854 -1.208920 -0.406510 6 1 0 -2.612660 -1.777075 -1.347368 7 6 0 -2.647971 0.133555 1.848969 8 1 0 -2.680962 0.707312 2.793369 9 6 0 -1.778919 -1.890772 0.667129 10 6 0 -1.784204 -1.137657 1.931797 11 6 0 -1.136711 -3.048845 0.434048 12 6 0 -1.140062 -1.456291 3.048645 13 1 0 -0.511125 -2.334275 3.140905 14 1 0 -1.169416 -0.863505 3.952438 15 1 0 -0.519018 -3.546268 1.170202 16 1 0 -1.163772 -3.574552 -0.509324 17 16 0 -1.746558 0.435176 -0.632344 18 8 0 -0.349506 0.096534 -0.866667 19 8 0 -2.049729 1.019932 0.892899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342014 0.000000 3 H 2.157957 1.082203 0.000000 4 H 1.085165 2.151490 2.584566 0.000000 5 C 1.495788 2.407601 3.441699 2.239229 0.000000 6 H 2.185968 3.359146 4.317466 2.476869 1.099103 7 C 2.410884 1.526409 2.273122 3.449217 2.625063 8 H 3.375975 2.224806 2.530981 4.341143 3.730466 9 C 2.459898 2.837580 3.850343 3.321454 1.518689 10 C 2.843136 2.477263 3.337534 3.866333 2.480485 11 C 3.561209 4.097961 5.060365 4.216399 2.501812 12 C 4.102355 3.568459 4.228560 5.084946 3.762531 13 H 4.801323 4.465267 5.157689 5.719668 4.272124 14 H 4.739871 3.934044 4.391113 5.729817 4.603447 15 H 4.463571 4.796783 5.694204 5.157160 3.509506 16 H 3.919916 4.729870 5.694829 4.361788 2.773994 17 S 2.715589 3.065150 4.041913 3.531274 1.870189 18 O 3.893660 4.276874 5.309098 4.713661 2.649643 19 O 2.834793 2.385827 3.184461 3.830926 2.639861 6 7 8 9 10 6 H 0.000000 7 C 3.724020 0.000000 8 H 4.829342 1.105522 0.000000 9 C 2.183174 2.499979 3.476294 0.000000 10 C 3.442109 1.539134 2.224948 1.471936 0.000000 11 C 2.639937 3.796521 4.696788 1.344578 2.512994 12 C 4.647190 2.498124 2.668467 2.503703 1.328080 13 H 4.987135 3.510753 3.752362 2.814882 2.124751 14 H 5.568258 2.757686 2.468943 3.495715 2.129815 15 H 3.721765 4.305143 5.040001 2.140350 2.825266 16 H 2.456118 4.638367 5.616405 2.144193 3.504635 17 S 2.481017 2.657148 3.561275 2.664528 3.008328 18 O 2.977138 3.557948 4.382306 2.888796 3.378312 19 O 3.627524 1.434444 2.026814 2.931980 2.409357 11 12 13 14 15 11 C 0.000000 12 C 3.061430 0.000000 13 H 2.868631 1.083941 0.000000 14 H 4.141961 1.081248 1.804188 0.000000 15 H 1.082080 2.877889 2.313582 3.919320 0.000000 16 H 1.080301 4.140861 3.910039 5.220835 1.799254 17 S 3.694253 4.182722 4.840822 4.799988 4.539595 18 O 3.493560 4.285547 4.689946 4.981737 4.177030 19 O 4.195127 3.406819 4.321057 3.699063 4.823915 16 17 18 19 16 H 0.000000 17 S 4.053725 0.000000 18 O 3.777247 1.456482 0.000000 19 O 4.884714 1.661390 2.615242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336599 -1.011261 1.702590 2 6 0 -0.163092 -1.928249 0.859712 3 1 0 -0.340998 -2.968813 1.097915 4 1 0 0.628719 -1.213135 2.728015 5 6 0 0.474451 0.374378 1.156344 6 1 0 0.849671 1.105713 1.885991 7 6 0 -0.433828 -1.403669 -0.547926 8 1 0 -0.805658 -2.166020 -1.256969 9 6 0 -0.845510 0.807771 0.542919 10 6 0 -1.355745 -0.177398 -0.424394 11 6 0 -1.435429 1.967119 0.883212 12 6 0 -2.468588 -0.082182 -1.142943 13 1 0 -3.134862 0.771433 -1.094490 14 1 0 -2.797233 -0.832279 -1.848949 15 1 0 -2.362677 2.314443 0.446779 16 1 0 -1.030020 2.661412 1.604774 17 16 0 1.617291 0.270116 -0.320359 18 8 0 1.487265 1.558760 -0.986564 19 8 0 0.820641 -0.967968 -1.090237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3464683 1.1376445 0.9813776 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 353.4582786184 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004292 0.003566 0.003128 Ang= -0.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.011442 -0.009003 -0.008842 Ang= 1.95 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) = -0.307046888880E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9991 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 0.001225306 0.000558332 -0.001454662 2 6 0.005448714 0.004305798 0.000895797 3 1 0.003012415 0.000225839 0.000417400 4 1 0.001955128 -0.000547261 -0.000356243 5 6 -0.003136411 -0.005952782 0.004270896 6 1 -0.000545616 -0.000370589 -0.003136822 7 6 -0.007400432 -0.012811870 0.004032795 8 1 0.000225594 0.002103529 -0.000832027 9 6 0.003075394 -0.012788469 -0.010043741 10 6 -0.005411265 0.009140105 0.000135712 11 6 -0.004037336 0.009321068 0.004099377 12 6 0.005063601 -0.003589169 0.005105677 13 1 -0.000495546 0.000207830 0.000252089 14 1 -0.000135610 -0.000002691 -0.000086090 15 1 -0.000985357 0.000938240 -0.000191723 16 1 -0.000325737 0.001289966 0.000334080 17 16 0.001267850 -0.003528786 -0.013387941 18 8 0.001788850 0.001786116 -0.000019190 19 8 -0.000589540 0.009714792 0.009964615 ------------------------------------------------------------------- Cartesian Forces: Max 0.013387941 RMS 0.004866266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013237142 RMS 0.002561792 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 103 IAlg= 4 N= 51 NDim= 51 NE2= 15758818 trying DSYEV. Eigenvalues --- 0.00234 0.00239 0.00239 0.00241 0.00738 Eigenvalues --- 0.00847 0.00923 0.01388 0.01622 0.02003 Eigenvalues --- 0.03427 0.04155 0.04831 0.05102 0.06407 Eigenvalues --- 0.07189 0.07684 0.09051 0.09743 0.10368 Eigenvalues --- 0.13114 0.14828 0.15369 0.15893 0.15973 Eigenvalues --- 0.15996 0.16026 0.16143 0.16270 0.17873 Eigenvalues --- 0.20443 0.22621 0.24929 0.26292 0.26694 Eigenvalues --- 0.27373 0.29565 0.36086 0.36933 0.37160 Eigenvalues --- 0.37183 0.37216 0.37230 0.37232 0.37384 Eigenvalues --- 0.43147 0.48001 0.56478 0.60573 0.93083 Eigenvalues --- 1.18631 RFO step: Lambda=-1.88118259D-03 EMin= 2.34239882D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.01878211 RMS(Int)= 0.00016244 Iteration 2 RMS(Cart)= 0.00017742 RMS(Int)= 0.00005212 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00315 0.00000 0.00157 0.00158 2.53762 R2 2.05067 -0.00123 0.00000 -0.00367 -0.00367 2.04699 R3 2.82663 -0.00301 0.00000 -0.01040 -0.01041 2.81622 R4 2.04507 -0.00225 0.00000 -0.00611 -0.00611 2.03896 R5 2.88450 -0.00709 0.00000 -0.02469 -0.02467 2.85983 R6 2.07700 0.00288 0.00000 0.00743 0.00743 2.08444 R7 2.86991 -0.00181 0.00000 -0.00069 -0.00069 2.86922 R8 3.53415 0.00368 0.00000 0.02134 0.02134 3.55548 R9 2.08913 0.00037 0.00000 0.00059 0.00059 2.08973 R10 2.90854 -0.00324 0.00000 -0.01160 -0.01159 2.89696 R11 2.71071 0.00441 0.00000 0.03673 0.03671 2.74742 R12 2.78156 0.00630 0.00000 0.01028 0.01030 2.79185 R13 2.54088 -0.01324 0.00000 -0.03003 -0.03003 2.51086 R14 2.50971 0.00739 0.00000 0.00969 0.00969 2.51939 R15 2.04483 -0.00112 0.00000 -0.00242 -0.00242 2.04241 R16 2.04147 -0.00091 0.00000 -0.00275 -0.00275 2.03872 R17 2.04835 -0.00043 0.00000 -0.00171 -0.00171 2.04664 R18 2.04326 -0.00007 0.00000 -0.00179 -0.00179 2.04147 R19 2.75235 0.00130 0.00000 0.00155 0.00155 2.75390 R20 3.13957 0.01253 0.00000 0.01130 0.01126 3.15083 A1 2.17318 0.00138 0.00000 0.00812 0.00813 2.18132 A2 2.02409 0.00055 0.00000 0.00231 0.00228 2.02636 A3 2.08588 -0.00193 0.00000 -0.01046 -0.01045 2.07543 A4 2.18949 0.00083 0.00000 0.00718 0.00712 2.19660 A5 1.99370 0.00258 0.00000 0.00927 0.00923 2.00293 A6 2.09933 -0.00338 0.00000 -0.01578 -0.01584 2.08349 A7 1.98824 0.00118 0.00000 -0.00231 -0.00236 1.98588 A8 1.90897 -0.00166 0.00000 -0.00304 -0.00306 1.90591 A9 1.86819 -0.00138 0.00000 -0.01546 -0.01546 1.85273 A10 1.95516 0.00111 0.00000 0.01317 0.01318 1.96834 A11 1.93121 -0.00104 0.00000 -0.00212 -0.00229 1.92892 A12 1.80092 0.00170 0.00000 0.00960 0.00958 1.81049 A13 1.99778 0.00084 0.00000 0.00008 -0.00012 1.99766 A14 1.88182 -0.00028 0.00000 0.00708 0.00705 1.88887 A15 1.87331 -0.00199 0.00000 -0.01562 -0.01564 1.85767 A16 1.98169 0.00081 0.00000 0.01179 0.01178 1.99347 A17 1.83498 -0.00154 0.00000 -0.01231 -0.01241 1.82257 A18 1.88828 0.00208 0.00000 0.00722 0.00724 1.89552 A19 1.95597 0.00102 0.00000 0.00360 0.00355 1.95953 A20 2.12370 0.00201 0.00000 0.00454 0.00454 2.12825 A21 2.20351 -0.00303 0.00000 -0.00812 -0.00811 2.19539 A22 1.95882 -0.00006 0.00000 0.00016 0.00011 1.95893 A23 2.11251 0.00229 0.00000 0.00502 0.00500 2.11751 A24 2.21184 -0.00222 0.00000 -0.00513 -0.00515 2.20670 A25 2.15393 -0.00035 0.00000 -0.00094 -0.00097 2.15296 A26 2.16342 -0.00083 0.00000 -0.00483 -0.00486 2.15856 A27 1.96566 0.00118 0.00000 0.00553 0.00549 1.97116 A28 2.14997 0.00034 0.00000 0.00243 0.00232 2.15230 A29 2.16305 -0.00029 0.00000 -0.00378 -0.00389 2.15916 A30 1.96999 -0.00005 0.00000 0.00182 0.00172 1.97171 A31 1.83101 0.00303 0.00000 0.00863 0.00867 1.83968 A32 1.68547 -0.00089 0.00000 0.00305 0.00304 1.68850 A33 1.98730 -0.00081 0.00000 -0.00671 -0.00671 1.98059 A34 2.06066 -0.00182 0.00000 -0.00769 -0.00771 2.05295 D1 0.00796 -0.00023 0.00000 0.00036 0.00044 0.00840 D2 -3.09441 -0.00112 0.00000 -0.01909 -0.01921 -3.11362 D3 -3.12476 0.00037 0.00000 0.00481 0.00496 -3.11980 D4 0.05606 -0.00053 0.00000 -0.01464 -0.01469 0.04137 D5 3.10221 0.00004 0.00000 0.01328 0.01322 3.11544 D6 0.89937 -0.00100 0.00000 -0.00006 -0.00008 0.89929 D7 -1.04042 -0.00152 0.00000 -0.00209 -0.00214 -1.04256 D8 -0.03098 0.00058 0.00000 0.01739 0.01736 -0.01362 D9 -2.23382 -0.00046 0.00000 0.00405 0.00405 -2.22977 D10 2.10957 -0.00097 0.00000 0.00202 0.00200 2.11157 D11 3.09913 -0.00050 0.00000 -0.00527 -0.00526 3.09387 D12 -0.96073 0.00098 0.00000 0.01627 0.01630 -0.94443 D13 1.06994 0.00224 0.00000 0.02026 0.02022 1.09016 D14 -0.00546 -0.00144 0.00000 -0.02415 -0.02406 -0.02951 D15 2.21787 0.00004 0.00000 -0.00260 -0.00250 2.21537 D16 -2.03465 0.00130 0.00000 0.00138 0.00142 -2.03323 D17 -0.90992 0.00166 0.00000 0.00993 0.00991 -0.90000 D18 2.22992 0.00142 0.00000 0.01784 0.01787 2.24779 D19 -3.13153 0.00057 0.00000 0.00545 0.00547 -3.12607 D20 0.00830 0.00032 0.00000 0.01336 0.01342 0.02172 D21 1.07395 0.00025 0.00000 -0.00421 -0.00428 1.06967 D22 -2.06940 0.00000 0.00000 0.00370 0.00367 -2.06573 D23 2.92856 -0.00081 0.00000 0.00530 0.00525 2.93381 D24 0.88865 -0.00042 0.00000 0.00910 0.00901 0.89766 D25 -1.17896 -0.00092 0.00000 -0.00927 -0.00924 -1.18819 D26 3.06432 -0.00054 0.00000 -0.00547 -0.00547 3.05885 D27 0.91528 0.00084 0.00000 0.01065 0.01069 0.92597 D28 -1.12464 0.00123 0.00000 0.01444 0.01446 -1.11018 D29 0.89200 -0.00162 0.00000 -0.01051 -0.01052 0.88148 D30 -2.25316 -0.00113 0.00000 0.00271 0.00273 -2.25043 D31 3.12461 -0.00013 0.00000 0.00408 0.00412 3.12873 D32 -0.02055 0.00036 0.00000 0.01730 0.01737 -0.00318 D33 -1.12886 -0.00022 0.00000 0.00041 0.00040 -1.12846 D34 2.00917 0.00027 0.00000 0.01362 0.01365 2.02282 D35 -1.08075 -0.00021 0.00000 0.00352 0.00367 -1.07709 D36 3.06850 0.00067 0.00000 0.01815 0.01808 3.08658 D37 0.94565 -0.00051 0.00000 0.00736 0.00739 0.95305 D38 0.01705 0.00040 0.00000 -0.00030 -0.00033 0.01672 D39 -3.12073 -0.00014 0.00000 -0.01445 -0.01442 -3.13515 D40 -3.12269 0.00065 0.00000 -0.00866 -0.00867 -3.13135 D41 0.02272 0.00011 0.00000 -0.02281 -0.02276 -0.00004 D42 3.11496 0.00034 0.00000 -0.00683 -0.00682 3.10814 D43 -0.00547 0.00039 0.00000 0.00862 0.00862 0.00316 D44 -0.02866 0.00006 0.00000 0.00228 0.00227 -0.02639 D45 3.13410 0.00012 0.00000 0.01772 0.01771 -3.13137 D46 -3.12521 -0.00059 0.00000 -0.00088 -0.00087 -3.12608 D47 -0.00510 -0.00022 0.00000 0.02791 0.02792 0.02282 D48 0.01227 -0.00002 0.00000 0.01440 0.01439 0.02666 D49 3.13237 0.00036 0.00000 0.04319 0.04318 -3.10764 D50 0.12434 0.00024 0.00000 -0.01126 -0.01123 0.11311 D51 -1.78717 -0.00250 0.00000 -0.02069 -0.02065 -1.80782 Item Value Threshold Converged? Maximum Force 0.013237 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.068320 0.001800 NO RMS Displacement 0.018811 0.001200 NO Predicted change in Energy=-9.556538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966041 -0.919368 0.134070 2 6 0 -3.999465 -0.256890 1.301654 3 1 0 -4.889134 0.024668 1.843311 4 1 0 -4.837713 -1.249937 -0.417546 5 6 0 -2.611858 -1.221926 -0.409599 6 1 0 -2.628810 -1.789150 -1.355463 7 6 0 -2.642831 0.126674 1.851811 8 1 0 -2.677841 0.713119 2.788683 9 6 0 -1.781363 -1.898229 0.666599 10 6 0 -1.783449 -1.140095 1.934628 11 6 0 -1.136936 -3.038712 0.444278 12 6 0 -1.144386 -1.471981 3.056629 13 1 0 -0.518163 -2.351003 3.146803 14 1 0 -1.200842 -0.898986 3.970706 15 1 0 -0.515656 -3.524097 1.183557 16 1 0 -1.151743 -3.559908 -0.500202 17 16 0 -1.761950 0.439080 -0.651844 18 8 0 -0.361352 0.124342 -0.902821 19 8 0 -2.045692 1.029673 0.881369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342850 0.000000 3 H 2.159817 1.078970 0.000000 4 H 1.083222 2.155099 2.595907 0.000000 5 C 1.490278 2.405231 3.437381 2.226046 0.000000 6 H 2.182525 3.359582 4.316382 2.459613 1.103036 7 C 2.407430 1.513357 2.248634 3.444204 2.633184 8 H 3.372157 2.213338 2.501502 4.335728 3.738685 9 C 2.452463 2.831478 3.839326 3.307103 1.518325 10 C 2.838034 2.468083 3.318175 3.856594 2.487641 11 C 3.548476 4.082609 5.041882 4.199786 2.491026 12 C 4.099813 3.564808 4.211322 5.075417 3.772366 13 H 4.797291 4.461989 5.142790 5.707490 4.278595 14 H 4.729325 3.920257 4.356884 5.710232 4.613277 15 H 4.448729 4.777606 5.670654 5.139603 3.497456 16 H 3.910885 4.718700 5.684129 4.350767 2.757953 17 S 2.705746 3.050739 4.022041 3.516817 1.881481 18 O 3.893361 4.270939 5.296412 4.707648 2.668424 19 O 2.836363 2.376787 3.165522 3.831343 2.656472 6 7 8 9 10 6 H 0.000000 7 C 3.735931 0.000000 8 H 4.841250 1.105836 0.000000 9 C 2.195177 2.499417 3.482248 0.000000 10 C 3.458411 1.533003 2.227946 1.477386 0.000000 11 C 2.650690 3.777371 4.684747 1.328688 2.498774 12 C 4.665905 2.500524 2.682897 2.509914 1.333205 13 H 5.004089 3.511425 3.765806 2.819945 2.129934 14 H 5.585656 2.760621 2.485474 3.500373 2.131473 15 H 3.731231 4.277799 5.020505 2.124313 2.802655 16 H 2.459427 4.620194 5.603971 2.125799 3.490408 17 S 2.492296 2.672422 3.570880 2.683596 3.030527 18 O 3.001284 3.576751 4.397724 2.927508 3.416472 19 O 3.645436 1.453870 2.034125 2.947644 2.426111 11 12 13 14 15 11 C 0.000000 12 C 3.046158 0.000000 13 H 2.856478 1.083036 0.000000 14 H 4.125312 1.080299 1.803668 0.000000 15 H 1.080797 2.848664 2.287027 3.889587 0.000000 16 H 1.078845 4.124384 3.894037 5.203069 1.800259 17 S 3.699617 4.217383 4.874556 4.844918 4.541885 18 O 3.524360 4.340350 4.748829 5.050070 4.205697 19 O 4.191496 3.435459 4.346781 3.738649 4.813434 16 17 18 19 16 H 0.000000 17 S 4.048118 0.000000 18 O 3.789528 1.457300 0.000000 19 O 4.875667 1.667349 2.615331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311462 -0.989590 1.707264 2 6 0 -0.190427 -1.906633 0.864420 3 1 0 -0.386020 -2.941310 1.099716 4 1 0 0.591692 -1.179342 2.736261 5 6 0 0.467361 0.387902 1.160326 6 1 0 0.857707 1.115398 1.891809 7 6 0 -0.466214 -1.398421 -0.534119 8 1 0 -0.834459 -2.168762 -1.236859 9 6 0 -0.844478 0.828583 0.535673 10 6 0 -1.367685 -0.163182 -0.426266 11 6 0 -1.415782 1.987697 0.844669 12 6 0 -2.490483 -0.060281 -1.137725 13 1 0 -3.143446 0.802830 -1.097169 14 1 0 -2.847902 -0.828190 -1.808256 15 1 0 -2.332905 2.337465 0.392264 16 1 0 -0.998151 2.692025 1.547103 17 16 0 1.633726 0.239009 -0.308480 18 8 0 1.550109 1.518779 -1.000520 19 8 0 0.816310 -0.990117 -1.083808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573900 1.1255405 0.9737600 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 353.1805131747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005760 0.002173 0.008015 Ang= 1.16 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) = -0.315629716034E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9991 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 -0.001088805 0.000818040 -0.000534662 2 6 0.000357176 0.000608248 -0.000122030 3 1 0.000109378 0.000545302 0.000145892 4 1 0.000142917 0.000023370 -0.000303463 5 6 0.000050207 -0.003138902 0.002673019 6 1 0.000579488 0.000381357 -0.000757307 7 6 0.000180802 -0.002813919 -0.001386601 8 1 0.001224260 0.001578257 -0.000754555 9 6 -0.004553797 0.007287722 -0.005251702 10 6 -0.001769226 0.006143555 0.003127274 11 6 0.005577069 -0.006425672 -0.000099271 12 6 -0.000144575 -0.002261089 -0.000288878 13 1 -0.000324138 0.000206077 -0.000073194 14 1 0.000921265 0.000892448 -0.000178894 15 1 -0.000170077 -0.000696478 0.000284619 16 1 -0.000109164 -0.000745596 -0.000588428 17 16 0.001161066 -0.005251514 -0.009146586 18 8 0.000161458 0.001286605 0.000281888 19 8 -0.002305306 0.001562188 0.012972880 ------------------------------------------------------------------- Cartesian Forces: Max 0.012972880 RMS 0.003131679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009390239 RMS 0.001594851 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -8.58D-04 DEPred=-9.56D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5054D+00 3.7269D-01 Trust test= 8.98D-01 RLast= 1.24D-01 DXMaxT set to 1.49D+00 ITU= 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00239 0.00241 0.00260 0.00748 Eigenvalues --- 0.00815 0.00980 0.01398 0.01641 0.01976 Eigenvalues --- 0.03513 0.04244 0.04739 0.04850 0.06354 Eigenvalues --- 0.07133 0.07822 0.09104 0.09952 0.10502 Eigenvalues --- 0.11798 0.14117 0.14835 0.15921 0.15991 Eigenvalues --- 0.16000 0.16046 0.16136 0.16712 0.17935 Eigenvalues --- 0.20473 0.22024 0.24954 0.26576 0.27292 Eigenvalues --- 0.29098 0.33275 0.35713 0.36685 0.37017 Eigenvalues --- 0.37167 0.37215 0.37230 0.37241 0.37652 Eigenvalues --- 0.44205 0.48466 0.50890 0.63490 0.92852 Eigenvalues --- 1.18726 RFO step: Lambda=-1.64953852D-03 EMin= 2.32765696D-03 Quartic linear search produced a step of -0.08167. Iteration 1 RMS(Cart)= 0.04044156 RMS(Int)= 0.00379928 Iteration 2 RMS(Cart)= 0.00372209 RMS(Int)= 0.00139810 Iteration 3 RMS(Cart)= 0.00003933 RMS(Int)= 0.00139755 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00139755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53762 0.00177 -0.00013 0.00117 0.00104 2.53866 R2 2.04699 0.00003 0.00030 -0.00326 -0.00296 2.04403 R3 2.81622 0.00127 0.00085 -0.00530 -0.00440 2.81181 R4 2.03896 0.00013 0.00050 -0.00495 -0.00445 2.03450 R5 2.85983 0.00026 0.00201 -0.02384 -0.02188 2.83795 R6 2.08444 0.00044 -0.00061 0.01204 0.01143 2.09587 R7 2.86922 -0.00226 0.00006 -0.00943 -0.00936 2.85986 R8 3.55548 -0.00044 -0.00174 0.01146 0.00966 3.56514 R9 2.08973 0.00016 -0.00005 0.00322 0.00317 2.09290 R10 2.89696 -0.00262 0.00095 -0.02498 -0.02402 2.87294 R11 2.74742 -0.00462 -0.00300 0.00606 0.00309 2.75050 R12 2.79185 0.00419 -0.00084 0.02543 0.02463 2.81649 R13 2.51086 0.00939 0.00245 0.01196 0.01441 2.52527 R14 2.51939 0.00005 -0.00079 -0.00974 -0.01053 2.50886 R15 2.04241 0.00041 0.00020 0.00185 0.00205 2.04446 R16 2.03872 0.00088 0.00022 -0.00001 0.00021 2.03894 R17 2.04664 -0.00036 0.00014 -0.00057 -0.00043 2.04621 R18 2.04147 0.00027 0.00015 -0.00147 -0.00133 2.04014 R19 2.75390 -0.00017 -0.00013 0.00473 0.00460 2.75850 R20 3.15083 0.00907 -0.00092 0.03215 0.03120 3.18203 A1 2.18132 0.00027 -0.00066 0.01259 0.01193 2.19325 A2 2.02636 0.00005 -0.00019 0.00109 0.00089 2.02725 A3 2.07543 -0.00032 0.00085 -0.01365 -0.01279 2.06264 A4 2.19660 0.00011 -0.00058 0.01069 0.01012 2.20672 A5 2.00293 0.00062 -0.00075 0.00885 0.00796 2.01089 A6 2.08349 -0.00072 0.00129 -0.01922 -0.01792 2.06557 A7 1.98588 0.00055 0.00019 -0.00459 -0.00449 1.98139 A8 1.90591 0.00047 0.00025 0.00421 0.00436 1.91028 A9 1.85273 -0.00057 0.00126 -0.01662 -0.01539 1.83734 A10 1.96834 0.00021 -0.00108 0.01257 0.01151 1.97986 A11 1.92892 -0.00037 0.00019 -0.00250 -0.00243 1.92649 A12 1.81049 -0.00043 -0.00078 0.00613 0.00546 1.81595 A13 1.99766 0.00078 0.00001 0.00121 0.00095 1.99861 A14 1.88887 0.00018 -0.00058 0.01262 0.01197 1.90084 A15 1.85767 -0.00006 0.00128 -0.01190 -0.01062 1.84705 A16 1.99347 0.00047 -0.00096 0.01433 0.01330 2.00676 A17 1.82257 -0.00147 0.00101 -0.02302 -0.02205 1.80052 A18 1.89552 -0.00003 -0.00059 0.00345 0.00283 1.89835 A19 1.95953 -0.00016 -0.00029 -0.00255 -0.00289 1.95664 A20 2.12825 0.00174 -0.00037 0.02130 0.02092 2.14917 A21 2.19539 -0.00158 0.00066 -0.01868 -0.01803 2.17736 A22 1.95893 0.00083 -0.00001 0.00286 0.00278 1.96171 A23 2.11751 0.00126 -0.00041 0.01820 0.01775 2.13526 A24 2.20670 -0.00209 0.00042 -0.02090 -0.02051 2.18618 A25 2.15296 0.00024 0.00008 0.00245 -0.00019 2.15277 A26 2.15856 0.00014 0.00040 -0.00160 -0.00393 2.15463 A27 1.97116 -0.00035 -0.00045 0.00318 0.00000 1.97115 A28 2.15230 -0.00004 -0.00019 0.00212 -0.00574 2.14655 A29 2.15916 -0.00008 0.00032 -0.00557 -0.01293 2.14623 A30 1.97171 0.00013 -0.00014 0.00480 -0.00320 1.96851 A31 1.83968 0.00172 -0.00071 0.02867 0.02806 1.86774 A32 1.68850 -0.00059 -0.00025 0.00031 -0.00007 1.68843 A33 1.98059 -0.00061 0.00055 -0.02018 -0.01959 1.96100 A34 2.05295 -0.00052 0.00063 -0.00778 -0.00717 2.04578 D1 0.00840 0.00005 -0.00004 -0.00169 -0.00166 0.00674 D2 -3.11362 -0.00013 0.00157 -0.02011 -0.01867 -3.13229 D3 -3.11980 0.00035 -0.00040 -0.00367 -0.00397 -3.12378 D4 0.04137 0.00018 0.00120 -0.02209 -0.02098 0.02039 D5 3.11544 0.00012 -0.00108 0.01931 0.01808 3.13352 D6 0.89929 -0.00096 0.00001 0.00262 0.00256 0.90185 D7 -1.04256 -0.00041 0.00017 0.00177 0.00187 -1.04069 D8 -0.01362 0.00041 -0.00142 0.01725 0.01576 0.00213 D9 -2.22977 -0.00068 -0.00033 0.00056 0.00024 -2.22953 D10 2.11157 -0.00012 -0.00016 -0.00028 -0.00045 2.11112 D11 3.09387 -0.00038 0.00043 -0.00697 -0.00657 3.08730 D12 -0.94443 0.00101 -0.00133 0.02399 0.02272 -0.92171 D13 1.09016 0.00103 -0.00165 0.02810 0.02637 1.11653 D14 -0.02951 -0.00056 0.00196 -0.02444 -0.02243 -0.05194 D15 2.21537 0.00083 0.00020 0.00652 0.00686 2.22223 D16 -2.03323 0.00085 -0.00012 0.01064 0.01051 -2.02271 D17 -0.90000 0.00105 -0.00081 0.01720 0.01638 -0.88362 D18 2.24779 0.00081 -0.00146 0.00614 0.00450 2.25229 D19 -3.12607 -0.00022 -0.00045 0.01035 0.00992 -3.11615 D20 0.02172 -0.00046 -0.00110 -0.00071 -0.00196 0.01976 D21 1.06967 0.00039 0.00035 0.00301 0.00331 1.07297 D22 -2.06573 0.00015 -0.00030 -0.00806 -0.00857 -2.07430 D23 2.93381 -0.00026 -0.00043 0.00182 0.00133 2.93513 D24 0.89766 0.00014 -0.00074 0.01558 0.01473 0.91240 D25 -1.18819 -0.00018 0.00075 -0.01601 -0.01526 -1.20345 D26 3.05885 0.00022 0.00045 -0.00224 -0.00185 3.05699 D27 0.92597 -0.00037 -0.00087 0.00118 0.00036 0.92633 D28 -1.11018 0.00003 -0.00118 0.01494 0.01377 -1.09641 D29 0.88148 -0.00087 0.00086 -0.00874 -0.00789 0.87359 D30 -2.25043 -0.00081 -0.00022 -0.02486 -0.02537 -2.27580 D31 3.12873 0.00070 -0.00034 0.01472 0.01458 -3.13987 D32 -0.00318 0.00076 -0.00142 -0.00140 -0.00289 -0.00607 D33 -1.12846 -0.00088 -0.00003 -0.00318 -0.00319 -1.13165 D34 2.02282 -0.00081 -0.00111 -0.01930 -0.02067 2.00215 D35 -1.07709 -0.00008 -0.00030 0.00950 0.00933 -1.06776 D36 3.08658 -0.00021 -0.00148 0.02543 0.02384 3.11042 D37 0.95305 0.00008 -0.00060 0.01971 0.01911 0.97216 D38 0.01672 -0.00008 0.00003 -0.00787 -0.00787 0.00885 D39 -3.13515 -0.00013 0.00118 0.00951 0.01048 -3.12467 D40 -3.13135 0.00018 0.00071 0.00388 0.00440 -3.12695 D41 -0.00004 0.00014 0.00186 0.02126 0.02275 0.02271 D42 3.10814 0.00064 0.00056 0.09828 0.09873 -3.07632 D43 0.00316 -0.00012 -0.00070 -0.04793 -0.04851 -0.04536 D44 -0.02639 0.00036 -0.00019 0.08557 0.08525 0.05887 D45 -3.13137 -0.00040 -0.00145 -0.06064 -0.06199 3.08983 D46 -3.12608 -0.00013 0.00007 0.04454 0.04390 -3.08218 D47 0.02282 -0.00110 -0.00228 -0.20138 -0.20295 -0.18013 D48 0.02666 -0.00008 -0.00117 0.02581 0.02393 0.05059 D49 -3.10764 -0.00105 -0.00353 -0.22011 -0.22292 2.95263 D50 0.11311 -0.00006 0.00092 -0.02145 -0.02054 0.09257 D51 -1.80782 -0.00153 0.00169 -0.04816 -0.04639 -1.85421 Item Value Threshold Converged? Maximum Force 0.009390 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.252429 0.001800 NO RMS Displacement 0.042490 0.001200 NO Predicted change in Energy=-9.199581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.961678 -0.918760 0.120353 2 6 0 -4.002962 -0.254481 1.287298 3 1 0 -4.888234 0.035569 1.826984 4 1 0 -4.820629 -1.251960 -0.446358 5 6 0 -2.606543 -1.223442 -0.413279 6 1 0 -2.623307 -1.779151 -1.372955 7 6 0 -2.664852 0.105901 1.866029 8 1 0 -2.712879 0.699911 2.799535 9 6 0 -1.782768 -1.900988 0.660327 10 6 0 -1.808894 -1.147971 1.946264 11 6 0 -1.121660 -3.045042 0.460794 12 6 0 -1.163040 -1.497449 3.052311 13 1 0 -0.508357 -2.358272 3.105692 14 1 0 -1.067262 -0.845609 3.907566 15 1 0 -0.579943 -3.562728 1.241184 16 1 0 -1.154431 -3.597101 -0.465655 17 16 0 -1.773011 0.453803 -0.639787 18 8 0 -0.357440 0.197333 -0.887189 19 8 0 -2.057335 1.027708 0.917510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343403 0.000000 3 H 2.163756 1.076613 0.000000 4 H 1.081656 2.160811 2.613500 0.000000 5 C 1.487948 2.404337 3.436569 2.214517 0.000000 6 H 2.182081 3.362293 4.320036 2.442280 1.109085 7 C 2.403971 1.501781 2.224838 3.440683 2.639281 8 H 3.370105 2.205003 2.473737 4.334539 3.746034 9 C 2.450305 2.834315 3.841258 3.297663 1.513375 10 C 2.832131 2.458962 3.301110 3.847856 2.491863 11 C 3.564081 4.095392 5.054079 4.209564 2.507410 12 C 4.094342 3.567268 4.210540 5.067436 3.764186 13 H 4.786425 4.465955 5.152562 5.695320 4.251279 14 H 4.767177 3.979142 4.439045 5.762771 4.602374 15 H 4.436549 4.760639 5.643782 5.115747 3.509503 16 H 3.923972 4.728645 5.691553 4.352134 2.783097 17 S 2.692955 3.031172 3.995559 3.497859 1.886593 18 O 3.905296 4.268766 5.284033 4.713262 2.702158 19 O 2.837379 2.359283 3.134561 3.833121 2.672135 6 7 8 9 10 6 H 0.000000 7 C 3.747822 0.000000 8 H 4.854219 1.107513 0.000000 9 C 2.203539 2.501878 3.493707 0.000000 10 C 3.475467 1.520295 2.227089 1.490420 0.000000 11 C 2.687017 3.779493 4.693224 1.336314 2.505552 12 C 4.668481 2.496685 2.700794 2.503696 1.327631 13 H 4.986649 3.501340 3.782344 2.795182 2.121438 14 H 5.583608 2.761437 2.514840 3.488601 2.118525 15 H 3.766990 4.265691 5.014774 2.132032 2.799734 16 H 2.507137 4.629293 5.617342 2.130596 3.499131 17 S 2.499325 2.682448 3.573913 2.689876 3.042141 18 O 3.045753 3.593427 4.403704 2.971418 3.456157 19 O 3.666744 1.455504 2.019704 2.952760 2.419428 11 12 13 14 15 11 C 0.000000 12 C 3.018727 0.000000 13 H 2.800585 1.082808 0.000000 14 H 4.089095 1.079598 1.800979 0.000000 15 H 1.081881 2.808123 2.220862 3.837943 0.000000 16 H 1.078958 4.096913 3.834922 5.167530 1.801255 17 S 3.725245 4.220312 4.851363 4.781733 4.592819 18 O 3.593618 4.363593 4.743099 4.957949 4.326377 19 O 4.203732 3.425428 4.318834 3.664696 4.833172 16 17 18 19 16 H 0.000000 17 S 4.101559 0.000000 18 O 3.900079 1.459735 0.000000 19 O 4.910931 1.683859 2.614595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328653 -0.965507 1.713587 2 6 0 -0.127887 -1.901978 0.865457 3 1 0 -0.286826 -2.943288 1.087962 4 1 0 0.607733 -1.131348 2.745376 5 6 0 0.439231 0.414732 1.168884 6 1 0 0.812314 1.153468 1.907226 7 6 0 -0.433586 -1.414451 -0.521703 8 1 0 -0.757328 -2.205604 -1.225871 9 6 0 -0.874680 0.811702 0.531422 10 6 0 -1.365644 -0.216978 -0.428849 11 6 0 -1.508832 1.953238 0.815114 12 6 0 -2.479706 -0.126850 -1.145332 13 1 0 -3.123194 0.743831 -1.127679 14 1 0 -2.717125 -0.806006 -1.950260 15 1 0 -2.475968 2.213753 0.406157 16 1 0 -1.157508 2.662388 1.548482 17 16 0 1.632167 0.280504 -0.286492 18 8 0 1.551638 1.538700 -1.022213 19 8 0 0.838104 -0.976037 -1.077662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588372 1.1165709 0.9703726 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 352.8980809067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.002705 0.004946 -0.013732 Ang= 1.70 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) = -0.301242347472E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9991 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 -0.001977098 0.001121734 0.000088607 2 6 -0.005980767 -0.003928251 -0.001266693 3 1 -0.002577828 0.000494242 -0.000389214 4 1 -0.001392750 0.000635969 0.000044813 5 6 0.004825541 -0.002400654 -0.001037642 6 1 0.001476160 0.001335719 0.002232350 7 6 0.004346202 0.006675845 -0.001638204 8 1 0.001188111 0.000154297 0.000596913 9 6 -0.001337427 0.000394521 0.000798038 10 6 -0.002474721 -0.001832038 -0.009330313 11 6 -0.008274646 -0.002357097 0.002727973 12 6 0.016292808 0.005571565 -0.000103839 13 1 -0.003168190 -0.002618262 0.002132508 14 1 -0.005307118 -0.002837058 0.004568252 15 1 0.002553999 0.002014592 -0.001365844 16 1 0.002696744 0.001342450 -0.001407066 17 16 0.002561580 -0.003585807 -0.004507156 18 8 -0.003665394 0.000154943 0.001149723 19 8 0.000214793 -0.000336711 0.006706795 ------------------------------------------------------------------- Cartesian Forces: Max 0.016292808 RMS 0.003868780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009268275 RMS 0.002063073 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 15 14 DE= 1.44D-03 DEPred=-9.20D-04 R=-1.56D+00 Trust test=-1.56D+00 RLast= 3.68D-01 DXMaxT set to 7.45D-01 ITU= -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73040. Iteration 1 RMS(Cart)= 0.03131749 RMS(Int)= 0.00168759 Iteration 2 RMS(Cart)= 0.00158320 RMS(Int)= 0.00027473 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00027473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53866 -0.00029 -0.00076 0.00000 -0.00076 2.53790 R2 2.04403 0.00089 0.00216 0.00000 0.00216 2.04619 R3 2.81181 0.00413 0.00322 0.00000 0.00321 2.81502 R4 2.03450 0.00206 0.00325 0.00000 0.00325 2.03776 R5 2.83795 0.00817 0.01598 0.00000 0.01599 2.85394 R6 2.09587 -0.00262 -0.00835 0.00000 -0.00835 2.08752 R7 2.85986 -0.00257 0.00683 0.00000 0.00683 2.86669 R8 3.56514 -0.00221 -0.00706 0.00000 -0.00705 3.55810 R9 2.09290 0.00053 -0.00231 0.00000 -0.00231 2.09058 R10 2.87294 0.00307 0.01754 0.00000 0.01754 2.89048 R11 2.75050 -0.00319 -0.00226 0.00000 -0.00226 2.74824 R12 2.81649 -0.00170 -0.01799 0.00000 -0.01800 2.79849 R13 2.52527 -0.00235 -0.01053 0.00000 -0.01053 2.51474 R14 2.50886 0.00927 0.00769 0.00000 0.00769 2.51655 R15 2.04446 -0.00067 -0.00150 0.00000 -0.00150 2.04296 R16 2.03894 0.00044 -0.00016 0.00000 -0.00016 2.03878 R17 2.04621 0.00027 0.00031 0.00000 0.00031 2.04653 R18 2.04014 0.00144 0.00097 0.00000 0.00097 2.04111 R19 2.75850 -0.00378 -0.00336 0.00000 -0.00336 2.75514 R20 3.18203 0.00369 -0.02279 0.00000 -0.02278 3.15925 A1 2.19325 -0.00124 -0.00871 0.00000 -0.00871 2.18453 A2 2.02725 0.00017 -0.00065 0.00000 -0.00064 2.02661 A3 2.06264 0.00106 0.00934 0.00000 0.00934 2.07198 A4 2.20672 -0.00078 -0.00739 0.00000 -0.00739 2.19933 A5 2.01089 -0.00157 -0.00581 0.00000 -0.00578 2.00510 A6 2.06557 0.00235 0.01309 0.00000 0.01309 2.07866 A7 1.98139 -0.00007 0.00328 0.00000 0.00330 1.98469 A8 1.91028 0.00109 -0.00319 0.00000 -0.00317 1.90711 A9 1.83734 0.00061 0.01124 0.00000 0.01125 1.84858 A10 1.97986 -0.00036 -0.00841 0.00000 -0.00842 1.97144 A11 1.92649 -0.00027 0.00177 0.00000 0.00180 1.92829 A12 1.81595 -0.00102 -0.00398 0.00000 -0.00401 1.81194 A13 1.99861 0.00064 -0.00069 0.00000 -0.00064 1.99797 A14 1.90084 -0.00022 -0.00874 0.00000 -0.00873 1.89211 A15 1.84705 0.00149 0.00776 0.00000 0.00776 1.85481 A16 2.00676 -0.00005 -0.00971 0.00000 -0.00970 1.99707 A17 1.80052 -0.00046 0.01611 0.00000 0.01612 1.81664 A18 1.89835 -0.00139 -0.00207 0.00000 -0.00206 1.89629 A19 1.95664 0.00134 0.00211 0.00000 0.00212 1.95876 A20 2.14917 -0.00185 -0.01528 0.00000 -0.01528 2.13389 A21 2.17736 0.00052 0.01317 0.00000 0.01317 2.19053 A22 1.96171 -0.00021 -0.00203 0.00000 -0.00201 1.95970 A23 2.13526 -0.00046 -0.01297 0.00000 -0.01296 2.12230 A24 2.18618 0.00067 0.01498 0.00000 0.01499 2.20117 A25 2.15277 0.00022 0.00014 0.00000 0.00068 2.15345 A26 2.15463 0.00032 0.00287 0.00000 0.00341 2.15804 A27 1.97115 -0.00005 0.00000 0.00000 0.00054 1.97169 A28 2.14655 0.00095 0.00420 0.00000 0.00572 2.15228 A29 2.14623 0.00195 0.00944 0.00000 0.01097 2.15720 A30 1.96851 -0.00097 0.00234 0.00000 0.00387 1.97238 A31 1.86774 -0.00107 -0.02050 0.00000 -0.02052 1.84723 A32 1.68843 0.00062 0.00005 0.00000 0.00008 1.68851 A33 1.96100 -0.00067 0.01431 0.00000 0.01430 1.97530 A34 2.04578 -0.00096 0.00524 0.00000 0.00524 2.05102 D1 0.00674 0.00010 0.00121 0.00000 0.00120 0.00794 D2 -3.13229 0.00058 0.01363 0.00000 0.01366 -3.11862 D3 -3.12378 0.00044 0.00290 0.00000 0.00288 -3.12089 D4 0.02039 0.00093 0.01532 0.00000 0.01534 0.03573 D5 3.13352 -0.00030 -0.01321 0.00000 -0.01318 3.12034 D6 0.90185 -0.00066 -0.00187 0.00000 -0.00186 0.89999 D7 -1.04069 -0.00026 -0.00137 0.00000 -0.00135 -1.04204 D8 0.00213 0.00003 -0.01151 0.00000 -0.01149 -0.00936 D9 -2.22953 -0.00033 -0.00017 0.00000 -0.00018 -2.22971 D10 2.11112 0.00007 0.00033 0.00000 0.00033 2.11145 D11 3.08730 0.00029 0.00480 0.00000 0.00481 3.09211 D12 -0.92171 0.00056 -0.01659 0.00000 -0.01660 -0.93832 D13 1.11653 -0.00039 -0.01926 0.00000 -0.01924 1.09728 D14 -0.05194 0.00074 0.01638 0.00000 0.01637 -0.03557 D15 2.22223 0.00100 -0.00501 0.00000 -0.00504 2.21719 D16 -2.02271 0.00006 -0.00768 0.00000 -0.00768 -2.03039 D17 -0.88362 -0.00067 -0.01196 0.00000 -0.01196 -0.89558 D18 2.25229 0.00002 -0.00329 0.00000 -0.00325 2.24903 D19 -3.11615 -0.00119 -0.00725 0.00000 -0.00725 -3.12340 D20 0.01976 -0.00050 0.00143 0.00000 0.00146 0.02122 D21 1.07297 -0.00001 -0.00241 0.00000 -0.00240 1.07057 D22 -2.07430 0.00068 0.00626 0.00000 0.00630 -2.06800 D23 2.93513 0.00013 -0.00097 0.00000 -0.00096 2.93418 D24 0.91240 0.00091 -0.01076 0.00000 -0.01074 0.90166 D25 -1.20345 0.00027 0.01115 0.00000 0.01115 -1.19231 D26 3.05699 0.00105 0.00135 0.00000 0.00137 3.05836 D27 0.92633 -0.00090 -0.00026 0.00000 -0.00028 0.92605 D28 -1.09641 -0.00013 -0.01006 0.00000 -0.01006 -1.10647 D29 0.87359 -0.00041 0.00576 0.00000 0.00576 0.87935 D30 -2.27580 0.00018 0.01853 0.00000 0.01858 -2.25721 D31 -3.13987 0.00024 -0.01065 0.00000 -0.01069 3.13262 D32 -0.00607 0.00082 0.00211 0.00000 0.00213 -0.00394 D33 -1.13165 -0.00131 0.00233 0.00000 0.00232 -1.12933 D34 2.00215 -0.00073 0.01509 0.00000 0.01514 2.01729 D35 -1.06776 0.00036 -0.00682 0.00000 -0.00684 -1.07460 D36 3.11042 -0.00080 -0.01741 0.00000 -0.01739 3.09303 D37 0.97216 0.00020 -0.01396 0.00000 -0.01396 0.95820 D38 0.00885 0.00037 0.00575 0.00000 0.00576 0.01461 D39 -3.12467 -0.00023 -0.00765 0.00000 -0.00761 -3.13228 D40 -3.12695 -0.00032 -0.00321 0.00000 -0.00318 -3.13013 D41 0.02271 -0.00092 -0.01662 0.00000 -0.01654 0.00617 D42 -3.07632 -0.00335 -0.07211 0.00000 -0.07211 3.13475 D43 -0.04536 0.00241 0.03543 0.00000 0.03543 -0.00993 D44 0.05887 -0.00257 -0.06227 0.00000 -0.06227 -0.00340 D45 3.08983 0.00319 0.04528 0.00000 0.04528 3.13511 D46 -3.08218 -0.00430 -0.03206 0.00000 -0.03203 -3.11421 D47 -0.18013 0.00599 0.14823 0.00000 0.14820 -0.03193 D48 0.05059 -0.00364 -0.01748 0.00000 -0.01745 0.03314 D49 2.95263 0.00665 0.16282 0.00000 0.16278 3.11542 D50 0.09257 -0.00052 0.01500 0.00000 0.01500 0.10757 D51 -1.85421 0.00056 0.03389 0.00000 0.03387 -1.82034 Item Value Threshold Converged? Maximum Force 0.009268 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.184677 0.001800 NO RMS Displacement 0.031163 0.001200 NO Predicted change in Energy=-2.377370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.965018 -0.919121 0.130249 2 6 0 -4.000482 -0.256244 1.297717 3 1 0 -4.888938 0.027613 1.838898 4 1 0 -4.833327 -1.250327 -0.425445 5 6 0 -2.610615 -1.222251 -0.410811 6 1 0 -2.627594 -1.786310 -1.360462 7 6 0 -2.648717 0.120984 1.855621 8 1 0 -2.687173 0.709371 2.791674 9 6 0 -1.781876 -1.899012 0.664569 10 6 0 -1.790282 -1.142338 1.937528 11 6 0 -1.132930 -3.040469 0.448180 12 6 0 -1.149329 -1.479180 3.055181 13 1 0 -0.515028 -2.353158 3.136775 14 1 0 -1.164989 -0.883310 3.955920 15 1 0 -0.532575 -3.534997 1.199026 16 1 0 -1.152339 -3.570276 -0.491448 17 16 0 -1.765021 0.443149 -0.648705 18 8 0 -0.360200 0.143984 -0.898937 19 8 0 -2.048793 1.029166 0.891095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342999 0.000000 3 H 2.160883 1.078335 0.000000 4 H 1.082800 2.156646 2.600668 0.000000 5 C 1.489645 2.404988 3.437166 2.222938 0.000000 6 H 2.182416 3.360333 4.317395 2.454953 1.104667 7 C 2.406528 1.510241 2.242228 3.443295 2.634852 8 H 3.371655 2.211131 2.494062 4.335465 3.740713 9 C 2.451895 2.832274 3.839891 3.304584 1.516989 10 C 2.836469 2.465665 3.313635 3.854274 2.488781 11 C 3.552734 4.086132 5.045277 4.202472 2.495463 12 C 4.098414 3.565575 4.211228 5.073360 3.770208 13 H 4.795633 4.464031 5.146226 5.705555 4.272681 14 H 4.741013 3.936912 4.379424 5.726061 4.612273 15 H 4.445982 4.773504 5.663879 5.133721 3.501231 16 H 3.914881 4.721847 5.686606 4.351574 2.765193 17 S 2.702321 3.045488 4.014934 3.511725 1.882865 18 O 3.896682 4.270495 5.293274 4.709264 2.677542 19 O 2.836658 2.372069 3.157192 3.831840 2.660729 6 7 8 9 10 6 H 0.000000 7 C 3.739172 0.000000 8 H 4.844813 1.106288 0.000000 9 C 2.197428 2.500080 3.485369 0.000000 10 C 3.463023 1.529575 2.227735 1.480896 0.000000 11 C 2.660474 3.778000 4.687103 1.330744 2.500634 12 C 4.666637 2.499526 2.687778 2.508267 1.331703 13 H 5.000939 3.509325 3.770463 2.814775 2.128509 14 H 5.587356 2.760672 2.491815 3.499313 2.128848 15 H 3.741389 4.274970 5.019310 2.126698 2.802147 16 H 2.472670 4.623124 5.608028 2.127397 3.493105 17 S 2.494218 2.675137 3.571757 2.685273 3.033646 18 O 3.013324 3.581261 4.399440 2.939311 3.427141 19 O 3.651223 1.454308 2.030270 2.949031 2.424310 11 12 13 14 15 11 C 0.000000 12 C 3.038807 0.000000 13 H 2.843016 1.082974 0.000000 14 H 4.118083 1.080110 1.803858 0.000000 15 H 1.081089 2.837619 2.269784 3.877094 0.000000 16 H 1.078876 4.117192 3.879632 5.196059 1.800848 17 S 3.706520 4.218198 4.869463 4.829296 4.556169 18 O 3.542962 4.346543 4.748332 5.027192 4.238640 19 O 4.194867 3.432798 4.340003 3.719116 4.819266 16 17 18 19 16 H 0.000000 17 S 4.062966 0.000000 18 O 3.819589 1.457957 0.000000 19 O 4.885685 1.671803 2.615169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316883 -0.982752 1.709156 2 6 0 -0.172767 -1.905515 0.865120 3 1 0 -0.358175 -2.942136 1.097170 4 1 0 0.597209 -1.165780 2.738900 5 6 0 0.460079 0.395572 1.162566 6 1 0 0.845762 1.126379 1.895681 7 6 0 -0.457166 -1.403037 -0.530394 8 1 0 -0.813475 -2.179421 -1.233348 9 6 0 -0.852705 0.823997 0.534628 10 6 0 -1.367320 -0.178108 -0.426626 11 6 0 -1.441270 1.978629 0.836779 12 6 0 -2.487963 -0.079093 -1.139218 13 1 0 -3.139593 0.785261 -1.105981 14 1 0 -2.813618 -0.826319 -1.847906 15 1 0 -2.373055 2.304592 0.396009 16 1 0 -1.041766 2.685247 1.547454 17 16 0 1.633336 0.250567 -0.302910 18 8 0 1.549805 1.524466 -1.007072 19 8 0 0.822283 -0.986349 -1.082113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576392 1.1230988 0.9728163 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 353.0962388225 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000840 0.001232 -0.003856 Ang= 0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001861 -0.003713 0.009878 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317872599273E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9991 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 -0.001324338 0.000901877 -0.000362614 2 6 -0.001302339 -0.000610033 -0.000377163 3 1 -0.000606417 0.000522464 0.000004670 4 1 -0.000267424 0.000189257 -0.000202943 5 6 0.001362238 -0.002953065 0.001664179 6 1 0.000825290 0.000649017 0.000052615 7 6 0.001297407 -0.000293522 -0.001511098 8 1 0.001215315 0.001192686 -0.000402424 9 6 -0.003625971 0.005390032 -0.003624755 10 6 -0.001854172 0.003872456 -0.000163189 11 6 0.001873420 -0.005313264 0.000767979 12 6 0.004237767 0.000074277 -0.000018303 13 1 -0.001178835 -0.000488883 0.000421905 14 1 -0.000788299 -0.000291367 0.000829642 15 1 0.000502677 0.000082482 -0.000215321 16 1 0.000626016 -0.000134893 -0.000781708 17 16 0.001530276 -0.004809255 -0.007874524 18 8 -0.000888441 0.001002239 0.000527405 19 8 -0.001634169 0.001017495 0.011265645 ------------------------------------------------------------------- Cartesian Forces: Max 0.011265645 RMS 0.002568560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007579546 RMS 0.001279706 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 15 14 16 ITU= 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00240 0.00537 0.00752 Eigenvalues --- 0.00915 0.01396 0.01638 0.01954 0.02271 Eigenvalues --- 0.03679 0.04382 0.04516 0.04821 0.06447 Eigenvalues --- 0.07106 0.07772 0.09047 0.09871 0.10536 Eigenvalues --- 0.10751 0.14507 0.14824 0.15967 0.15997 Eigenvalues --- 0.16005 0.16053 0.16142 0.16556 0.17878 Eigenvalues --- 0.20525 0.22167 0.24963 0.26565 0.27297 Eigenvalues --- 0.29839 0.31448 0.35820 0.36716 0.37027 Eigenvalues --- 0.37166 0.37219 0.37230 0.37277 0.37621 Eigenvalues --- 0.43653 0.48417 0.49384 0.64614 0.87265 Eigenvalues --- 1.18832 RFO step: Lambda=-2.02678429D-03 EMin= 2.35722399D-03 Quartic linear search produced a step of 0.00063. Iteration 1 RMS(Cart)= 0.04583142 RMS(Int)= 0.00383568 Iteration 2 RMS(Cart)= 0.00378891 RMS(Int)= 0.00115944 Iteration 3 RMS(Cart)= 0.00004310 RMS(Int)= 0.00115867 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00115867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53790 0.00121 0.00000 0.00363 0.00366 2.54156 R2 2.04619 0.00026 0.00000 -0.00323 -0.00323 2.04296 R3 2.81502 0.00203 0.00000 -0.00111 -0.00109 2.81393 R4 2.03776 0.00064 0.00000 -0.00435 -0.00435 2.03340 R5 2.85394 0.00233 0.00000 -0.02165 -0.02165 2.83229 R6 2.08752 -0.00039 0.00000 0.01389 0.01389 2.10141 R7 2.86669 -0.00236 0.00000 -0.01815 -0.01810 2.84859 R8 3.55810 -0.00094 0.00000 0.00686 0.00688 3.56498 R9 2.09058 0.00025 0.00000 0.00498 0.00498 2.09556 R10 2.89048 -0.00114 0.00000 -0.03474 -0.03475 2.85573 R11 2.74824 -0.00425 0.00000 -0.02829 -0.02836 2.71989 R12 2.79849 0.00252 0.00000 0.04882 0.04889 2.84737 R13 2.51474 0.00610 0.00000 0.04142 0.04142 2.55617 R14 2.51655 0.00231 0.00000 -0.01874 -0.01874 2.49781 R15 2.04296 0.00009 0.00000 0.00275 0.00275 2.04571 R16 2.03878 0.00074 0.00000 0.00214 0.00214 2.04092 R17 2.04653 -0.00026 0.00000 -0.00174 -0.00174 2.04479 R18 2.04111 0.00054 0.00000 -0.00084 -0.00084 2.04027 R19 2.75514 -0.00115 0.00000 0.00482 0.00483 2.75996 R20 3.15925 0.00758 0.00001 0.04747 0.04739 3.20664 A1 2.18453 -0.00013 0.00000 0.01461 0.01462 2.19915 A2 2.02661 0.00007 0.00000 0.00114 0.00108 2.02769 A3 2.07198 0.00006 0.00000 -0.01563 -0.01563 2.05635 A4 2.19933 -0.00012 0.00000 0.01185 0.01188 2.21121 A5 2.00510 0.00002 0.00000 0.01066 0.01060 2.01571 A6 2.07866 0.00010 0.00000 -0.02254 -0.02252 2.05614 A7 1.98469 0.00039 0.00000 0.00082 0.00049 1.98518 A8 1.90711 0.00063 0.00000 0.01297 0.01275 1.91986 A9 1.84858 -0.00025 0.00000 -0.02520 -0.02525 1.82333 A10 1.97144 0.00006 0.00000 0.01519 0.01512 1.98657 A11 1.92829 -0.00035 0.00000 -0.00618 -0.00634 1.92195 A12 1.81194 -0.00058 0.00000 -0.00037 -0.00012 1.81182 A13 1.99797 0.00073 0.00000 0.00895 0.00828 2.00626 A14 1.89211 0.00007 0.00000 0.02101 0.02064 1.91275 A15 1.85481 0.00037 0.00000 -0.00983 -0.00971 1.84509 A16 1.99707 0.00033 0.00000 0.01613 0.01569 2.01276 A17 1.81664 -0.00121 0.00000 -0.03722 -0.03717 1.77947 A18 1.89629 -0.00040 0.00000 -0.00470 -0.00470 1.89159 A19 1.95876 0.00024 0.00000 -0.00670 -0.00673 1.95203 A20 2.13389 0.00076 0.00000 0.02946 0.02946 2.16334 A21 2.19053 -0.00101 0.00000 -0.02278 -0.02279 2.16775 A22 1.95970 0.00056 0.00000 0.00466 0.00456 1.96425 A23 2.12230 0.00082 0.00000 0.02360 0.02362 2.14593 A24 2.20117 -0.00138 0.00000 -0.02821 -0.02819 2.17298 A25 2.15345 0.00015 0.00000 0.00276 -0.00044 2.15301 A26 2.15804 0.00010 0.00000 -0.00199 -0.00519 2.15285 A27 1.97169 -0.00024 0.00000 -0.00040 -0.00364 1.96805 A28 2.15228 0.00005 0.00000 0.00460 -0.00136 2.15091 A29 2.15720 0.00013 0.00000 -0.00327 -0.00924 2.14797 A30 1.97238 -0.00009 0.00000 0.00845 0.00242 1.97480 A31 1.84723 0.00095 0.00000 0.04194 0.04212 1.88935 A32 1.68851 -0.00026 0.00000 0.00266 0.00254 1.69106 A33 1.97530 -0.00062 0.00000 -0.02873 -0.02883 1.94647 A34 2.05102 -0.00064 0.00000 -0.00836 -0.00859 2.04243 D1 0.00794 0.00006 0.00000 -0.00739 -0.00736 0.00058 D2 -3.11862 0.00005 0.00000 -0.00460 -0.00459 -3.12321 D3 -3.12089 0.00038 0.00000 -0.01820 -0.01826 -3.13915 D4 0.03573 0.00037 0.00000 -0.01541 -0.01548 0.02025 D5 3.12034 0.00000 0.00000 0.02540 0.02528 -3.13756 D6 0.89999 -0.00089 0.00000 -0.00615 -0.00627 0.89373 D7 -1.04204 -0.00038 0.00000 0.00079 0.00071 -1.04132 D8 -0.00936 0.00030 0.00000 0.01509 0.01509 0.00573 D9 -2.22971 -0.00059 0.00000 -0.01646 -0.01646 -2.24616 D10 2.11145 -0.00008 0.00000 -0.00952 -0.00948 2.10197 D11 3.09211 -0.00020 0.00000 -0.01812 -0.01816 3.07395 D12 -0.93832 0.00089 0.00000 0.02893 0.02915 -0.90917 D13 1.09728 0.00066 0.00000 0.02873 0.02871 1.12600 D14 -0.03557 -0.00021 0.00000 -0.01583 -0.01594 -0.05151 D15 2.21719 0.00088 0.00000 0.03122 0.03138 2.24857 D16 -2.03039 0.00064 0.00000 0.03102 0.03094 -1.99945 D17 -0.89558 0.00059 0.00000 0.01785 0.01788 -0.87771 D18 2.24903 0.00059 0.00000 0.02700 0.02712 2.27616 D19 -3.12340 -0.00048 0.00000 -0.00534 -0.00545 -3.12885 D20 0.02122 -0.00047 0.00000 0.00381 0.00379 0.02502 D21 1.07057 0.00028 0.00000 -0.00562 -0.00570 1.06487 D22 -2.06800 0.00029 0.00000 0.00353 0.00354 -2.06446 D23 2.93418 -0.00016 0.00000 -0.00037 -0.00040 2.93378 D24 0.90166 0.00034 0.00000 0.01805 0.01794 0.91960 D25 -1.19231 -0.00006 0.00000 -0.01909 -0.01899 -1.21130 D26 3.05836 0.00044 0.00000 -0.00066 -0.00065 3.05771 D27 0.92605 -0.00051 0.00000 -0.00449 -0.00442 0.92164 D28 -1.10647 -0.00001 0.00000 0.01393 0.01392 -1.09255 D29 0.87935 -0.00073 0.00000 -0.02315 -0.02323 0.85612 D30 -2.25721 -0.00054 0.00000 -0.03454 -0.03484 -2.29205 D31 3.13262 0.00058 0.00000 0.01985 0.02015 -3.13042 D32 -0.00394 0.00077 0.00000 0.00846 0.00854 0.00460 D33 -1.12933 -0.00099 0.00000 -0.02019 -0.02016 -1.14949 D34 2.01729 -0.00080 0.00000 -0.03158 -0.03177 1.98552 D35 -1.07460 0.00003 0.00000 0.01197 0.01219 -1.06241 D36 3.09303 -0.00038 0.00000 0.02474 0.02466 3.11768 D37 0.95820 0.00011 0.00000 0.02900 0.02884 0.98704 D38 0.01461 0.00004 0.00000 0.00213 0.00205 0.01666 D39 -3.13228 -0.00016 0.00000 0.01433 0.01405 -3.11824 D40 -3.13013 0.00003 0.00000 -0.00726 -0.00711 -3.13724 D41 0.00617 -0.00016 0.00000 0.00493 0.00489 0.01105 D42 3.13475 -0.00044 0.00002 -0.01998 -0.01976 3.11499 D43 -0.00993 0.00057 -0.00001 0.14012 0.13993 0.13001 D44 -0.00340 -0.00043 0.00001 -0.00963 -0.00943 -0.01283 D45 3.13511 0.00057 -0.00001 0.15047 0.15026 -2.99782 D46 -3.11421 -0.00123 0.00001 -0.20607 -0.20573 2.96325 D47 -0.03193 0.00078 -0.00003 0.01196 0.01153 -0.02040 D48 0.03314 -0.00102 0.00000 -0.21925 -0.21886 -0.18572 D49 3.11542 0.00099 -0.00004 -0.00122 -0.00160 3.11382 D50 0.10757 -0.00019 0.00000 -0.02461 -0.02468 0.08289 D51 -1.82034 -0.00095 -0.00001 -0.06490 -0.06470 -1.88505 Item Value Threshold Converged? Maximum Force 0.007580 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.253103 0.001800 NO RMS Displacement 0.046884 0.001200 NO Predicted change in Energy=-1.217313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.977737 -0.915073 0.138087 2 6 0 -3.995377 -0.235647 1.298653 3 1 0 -4.866531 0.088183 1.840932 4 1 0 -4.843903 -1.236651 -0.423246 5 6 0 -2.632954 -1.248236 -0.407708 6 1 0 -2.665593 -1.805900 -1.369230 7 6 0 -2.651166 0.112530 1.862766 8 1 0 -2.675949 0.730141 2.783446 9 6 0 -1.796060 -1.914439 0.654398 10 6 0 -1.797074 -1.131639 1.941861 11 6 0 -1.115127 -3.067999 0.466439 12 6 0 -1.125550 -1.474926 3.027369 13 1 0 -0.644418 -2.436619 3.147793 14 1 0 -1.123042 -0.883066 3.930350 15 1 0 -0.497657 -3.525724 1.228750 16 1 0 -1.018402 -3.550453 -0.494967 17 16 0 -1.797274 0.424767 -0.655898 18 8 0 -0.379187 0.193367 -0.917760 19 8 0 -2.052227 1.014655 0.914590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344933 0.000000 3 H 2.167062 1.076030 0.000000 4 H 1.081088 2.164935 2.623395 0.000000 5 C 1.489070 2.406907 3.439660 2.211034 0.000000 6 H 2.187989 3.369216 4.328604 2.442123 1.112016 7 C 2.406299 1.498783 2.215606 3.442998 2.647086 8 H 3.376286 2.208675 2.469634 4.341793 3.754901 9 C 2.454592 2.840845 3.853070 3.303037 1.507410 10 C 2.838273 2.459482 3.304500 3.858488 2.496551 11 C 3.596866 4.124396 5.091537 4.248429 2.525761 12 C 4.098336 3.572139 4.224438 5.078352 3.758112 13 H 4.741776 4.415033 5.090064 5.641623 4.243597 14 H 4.746742 3.949086 4.395759 5.737911 4.607811 15 H 4.485086 4.802452 5.702820 5.182547 3.524832 16 H 4.012934 4.802852 5.788280 4.471384 2.813289 17 S 2.679552 3.014642 3.970866 3.477985 1.886504 18 O 3.910628 4.263024 5.268558 4.714148 2.723571 19 O 2.834501 2.342347 3.104313 3.827746 2.684472 6 7 8 9 10 6 H 0.000000 7 C 3.758507 0.000000 8 H 4.865832 1.108923 0.000000 9 C 2.205207 2.509972 3.507257 0.000000 10 C 3.488879 1.511187 2.224165 1.506765 0.000000 11 C 2.714133 3.798014 4.714929 1.352664 2.528125 12 C 4.670263 2.490747 2.706576 2.504745 1.321786 13 H 4.988632 3.489483 3.779978 2.795706 2.117985 14 H 5.596126 2.757041 2.515819 3.499792 2.114283 15 H 3.795687 4.275099 5.027368 2.147550 2.815788 16 H 2.553632 4.652125 5.640827 2.145305 3.520671 17 S 2.497738 2.677739 3.562921 2.681186 3.028325 18 O 3.070594 3.591622 4.388869 2.986981 3.455934 19 O 3.680704 1.439303 1.990628 2.951764 2.393108 11 12 13 14 15 11 C 0.000000 12 C 3.016016 0.000000 13 H 2.794613 1.082055 0.000000 14 H 4.095445 1.079666 1.804163 0.000000 15 H 1.082543 2.799117 2.211428 3.830586 0.000000 16 H 1.080009 4.089761 3.827556 5.168107 1.800829 17 S 3.731539 4.198392 4.897415 4.816501 4.565882 18 O 3.618581 4.347908 4.849320 5.021574 4.295717 19 O 4.212726 3.394198 4.345160 3.682327 4.809411 16 17 18 19 16 H 0.000000 17 S 4.053999 0.000000 18 O 3.821458 1.460510 0.000000 19 O 4.888339 1.696880 2.613635 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356662 -0.965555 1.712974 2 6 0 -0.093105 -1.904553 0.861600 3 1 0 -0.220067 -2.952737 1.069041 4 1 0 0.658907 -1.129442 2.737932 5 6 0 0.436911 0.421835 1.178147 6 1 0 0.817221 1.163964 1.913802 7 6 0 -0.424296 -1.419562 -0.517330 8 1 0 -0.729831 -2.211494 -1.230913 9 6 0 -0.876574 0.807975 0.547322 10 6 0 -1.358621 -0.235249 -0.427179 11 6 0 -1.533232 1.959961 0.814585 12 6 0 -2.468303 -0.139105 -1.138852 13 1 0 -3.219335 0.620609 -0.966723 14 1 0 -2.779298 -0.890013 -1.849555 15 1 0 -2.464441 2.238660 0.338061 16 1 0 -1.116775 2.755183 1.415088 17 16 0 1.619602 0.294876 -0.286099 18 8 0 1.541478 1.539411 -1.046441 19 8 0 0.821439 -0.972815 -1.083153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532969 1.1204314 0.9699087 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 352.7968071291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.004471 -0.000167 -0.014067 Ang= 1.69 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) = -0.290309703020E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001147535 0.001575007 0.001714996 2 6 -0.008826477 -0.006318937 -0.002916868 3 1 -0.003505490 -0.000092688 -0.000540481 4 1 -0.001889435 0.000662574 0.000518757 5 6 0.005872535 -0.002179205 -0.002198231 6 1 0.001183924 0.001440229 0.003862545 7 6 0.005049876 0.008715544 0.001298671 8 1 -0.000260028 -0.001333928 0.002584785 9 6 0.008806694 -0.013609907 0.007095579 10 6 -0.002736057 -0.011329822 -0.022637172 11 6 -0.004063692 0.024626974 -0.000017433 12 6 -0.003184673 -0.008866882 0.016353699 13 1 0.006278976 0.002220239 -0.001524332 14 1 0.002566245 0.001306928 0.001225173 15 1 -0.002933828 0.000296136 -0.000228911 16 1 -0.004385870 -0.001728434 0.001487885 17 16 0.003318773 -0.000328620 -0.002816469 18 8 -0.005343016 -0.000953099 0.001561604 19 8 0.005199076 0.005897892 -0.004823797 ------------------------------------------------------------------- Cartesian Forces: Max 0.024626974 RMS 0.006609957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025683498 RMS 0.004016984 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 DE= 2.76D-03 DEPred=-1.22D-03 R=-2.26D+00 Trust test=-2.26D+00 RLast= 4.14D-01 DXMaxT set to 3.72D-01 ITU= -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78917. Iteration 1 RMS(Cart)= 0.03687273 RMS(Int)= 0.00208853 Iteration 2 RMS(Cart)= 0.00205722 RMS(Int)= 0.00019235 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00019225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54156 -0.00362 -0.00289 0.00000 -0.00289 2.53867 R2 2.04296 0.00105 0.00255 0.00000 0.00255 2.04551 R3 2.81393 0.00386 0.00086 0.00000 0.00085 2.81479 R4 2.03340 0.00254 0.00344 0.00000 0.00344 2.03684 R5 2.83229 0.01087 0.01709 0.00000 0.01709 2.84938 R6 2.10141 -0.00410 -0.01096 0.00000 -0.01096 2.09045 R7 2.84859 -0.00185 0.01428 0.00000 0.01428 2.86287 R8 3.56498 -0.00077 -0.00543 0.00000 -0.00543 3.55955 R9 2.09556 0.00141 -0.00393 0.00000 -0.00393 2.09163 R10 2.85573 0.00876 0.02742 0.00000 0.02742 2.88315 R11 2.71989 0.00809 0.02238 0.00000 0.02239 2.74228 R12 2.84737 -0.01105 -0.03858 0.00000 -0.03859 2.80878 R13 2.55617 -0.02568 -0.03269 0.00000 -0.03269 2.52348 R14 2.49781 0.01745 0.01479 0.00000 0.01479 2.51260 R15 2.04571 -0.00196 -0.00217 0.00000 -0.00217 2.04354 R16 2.04092 -0.00095 -0.00169 0.00000 -0.00169 2.03923 R17 2.04479 0.00065 0.00137 0.00000 0.00137 2.04616 R18 2.04027 0.00175 0.00066 0.00000 0.00066 2.04093 R19 2.75996 -0.00532 -0.00381 0.00000 -0.00381 2.75616 R20 3.20664 -0.00007 -0.03740 0.00000 -0.03738 3.16926 A1 2.19915 -0.00206 -0.01153 0.00000 -0.01153 2.18761 A2 2.02769 0.00052 -0.00085 0.00000 -0.00084 2.02684 A3 2.05635 0.00154 0.01233 0.00000 0.01233 2.06868 A4 2.21121 -0.00121 -0.00938 0.00000 -0.00938 2.20183 A5 2.01571 -0.00258 -0.00837 0.00000 -0.00836 2.00735 A6 2.05614 0.00380 0.01777 0.00000 0.01777 2.07391 A7 1.98518 -0.00056 -0.00039 0.00000 -0.00033 1.98485 A8 1.91986 0.00003 -0.01006 0.00000 -0.01002 1.90983 A9 1.82333 0.00216 0.01993 0.00000 0.01994 1.84327 A10 1.98657 -0.00039 -0.01194 0.00000 -0.01193 1.97464 A11 1.92195 -0.00117 0.00500 0.00000 0.00503 1.92698 A12 1.81182 0.00020 0.00010 0.00000 0.00006 1.81188 A13 2.00626 0.00016 -0.00654 0.00000 -0.00643 1.99983 A14 1.91275 -0.00179 -0.01629 0.00000 -0.01623 1.89652 A15 1.84509 0.00199 0.00767 0.00000 0.00765 1.85274 A16 2.01276 -0.00016 -0.01238 0.00000 -0.01231 2.00045 A17 1.77947 0.00073 0.02933 0.00000 0.02932 1.80879 A18 1.89159 -0.00052 0.00371 0.00000 0.00371 1.89530 A19 1.95203 0.00367 0.00531 0.00000 0.00532 1.95735 A20 2.16334 -0.00400 -0.02325 0.00000 -0.02324 2.14010 A21 2.16775 0.00033 0.01798 0.00000 0.01798 2.18573 A22 1.96425 -0.00142 -0.00360 0.00000 -0.00358 1.96067 A23 2.14593 -0.00015 -0.01864 0.00000 -0.01865 2.12728 A24 2.17298 0.00156 0.02225 0.00000 0.02224 2.19523 A25 2.15301 -0.00045 0.00035 0.00000 0.00088 2.15389 A26 2.15285 0.00004 0.00410 0.00000 0.00463 2.15748 A27 1.96805 0.00108 0.00287 0.00000 0.00341 1.97146 A28 2.15091 0.00114 0.00107 0.00000 0.00207 2.15298 A29 2.14797 0.00116 0.00729 0.00000 0.00828 2.15625 A30 1.97480 -0.00133 -0.00191 0.00000 -0.00091 1.97388 A31 1.88935 -0.00307 -0.03324 0.00000 -0.03327 1.85608 A32 1.69106 0.00118 -0.00201 0.00000 -0.00199 1.68907 A33 1.94647 -0.00070 0.02275 0.00000 0.02276 1.96924 A34 2.04243 -0.00300 0.00678 0.00000 0.00682 2.04924 D1 0.00058 -0.00005 0.00581 0.00000 0.00580 0.00638 D2 -3.12321 0.00001 0.00362 0.00000 0.00362 -3.11959 D3 -3.13915 0.00063 0.01441 0.00000 0.01442 -3.12473 D4 0.02025 0.00069 0.01222 0.00000 0.01223 0.03248 D5 -3.13756 -0.00103 -0.01995 0.00000 -0.01993 3.12569 D6 0.89373 -0.00007 0.00494 0.00000 0.00496 0.89869 D7 -1.04132 -0.00135 -0.00056 0.00000 -0.00055 -1.04187 D8 0.00573 -0.00041 -0.01191 0.00000 -0.01191 -0.00618 D9 -2.24616 0.00056 0.01299 0.00000 0.01299 -2.23318 D10 2.10197 -0.00073 0.00748 0.00000 0.00747 2.10944 D11 3.07395 0.00155 0.01433 0.00000 0.01434 3.08829 D12 -0.90917 -0.00022 -0.02300 0.00000 -0.02304 -0.93221 D13 1.12600 -0.00063 -0.02266 0.00000 -0.02266 1.10334 D14 -0.05151 0.00165 0.01258 0.00000 0.01259 -0.03891 D15 2.24857 -0.00011 -0.02476 0.00000 -0.02479 2.22378 D16 -1.99945 -0.00053 -0.02442 0.00000 -0.02440 -2.02386 D17 -0.87771 -0.00110 -0.01411 0.00000 -0.01411 -0.89182 D18 2.27616 -0.00142 -0.02140 0.00000 -0.02142 2.25473 D19 -3.12885 -0.00005 0.00430 0.00000 0.00432 -3.12453 D20 0.02502 -0.00036 -0.00299 0.00000 -0.00299 0.02202 D21 1.06487 0.00146 0.00450 0.00000 0.00451 1.06938 D22 -2.06446 0.00114 -0.00279 0.00000 -0.00280 -2.06725 D23 2.93378 0.00031 0.00031 0.00000 0.00032 2.93410 D24 0.91960 0.00147 -0.01416 0.00000 -0.01414 0.90546 D25 -1.21130 0.00031 0.01499 0.00000 0.01497 -1.19632 D26 3.05771 0.00147 0.00052 0.00000 0.00051 3.05822 D27 0.92164 -0.00065 0.00349 0.00000 0.00348 0.92511 D28 -1.09255 0.00051 -0.01098 0.00000 -0.01098 -1.10353 D29 0.85612 0.00139 0.01833 0.00000 0.01835 0.87447 D30 -2.29205 0.00073 0.02749 0.00000 0.02754 -2.26451 D31 -3.13042 -0.00022 -0.01590 0.00000 -0.01595 3.13682 D32 0.00460 -0.00088 -0.00674 0.00000 -0.00676 -0.00216 D33 -1.14949 0.00026 0.01591 0.00000 0.01591 -1.13358 D34 1.98552 -0.00040 0.02507 0.00000 0.02510 2.01063 D35 -1.06241 0.00069 -0.00962 0.00000 -0.00966 -1.07206 D36 3.11768 -0.00064 -0.01946 0.00000 -0.01944 3.09824 D37 0.98704 -0.00060 -0.02276 0.00000 -0.02273 0.96430 D38 0.01666 -0.00079 -0.00162 0.00000 -0.00161 0.01505 D39 -3.11824 -0.00011 -0.01109 0.00000 -0.01104 -3.12928 D40 -3.13724 -0.00051 0.00561 0.00000 0.00559 -3.13165 D41 0.01105 0.00017 -0.00386 0.00000 -0.00385 0.00720 D42 3.11499 0.00190 0.01560 0.00000 0.01559 3.13058 D43 0.13001 -0.00387 -0.11043 0.00000 -0.11043 0.01958 D44 -0.01283 0.00153 0.00745 0.00000 0.00744 -0.00539 D45 -2.99782 -0.00423 -0.11858 0.00000 -0.11857 -3.11639 D46 2.96325 0.00618 0.16235 0.00000 0.16236 3.12561 D47 -0.02040 -0.00167 -0.00910 0.00000 -0.00910 -0.02950 D48 -0.18572 0.00543 0.17272 0.00000 0.17272 -0.01300 D49 3.11382 -0.00242 0.00126 0.00000 0.00125 3.11507 D50 0.08289 -0.00094 0.01948 0.00000 0.01949 0.10238 D51 -1.88505 0.00213 0.05106 0.00000 0.05103 -1.83402 Item Value Threshold Converged? Maximum Force 0.025683 0.000450 NO RMS Force 0.004017 0.000300 NO Maximum Displacement 0.199571 0.001800 NO RMS Displacement 0.036996 0.001200 NO Predicted change in Energy=-2.002565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967809 -0.918245 0.131836 2 6 0 -3.999687 -0.251695 1.297782 3 1 0 -4.884680 0.040663 1.839144 4 1 0 -4.835623 -1.247511 -0.425080 5 6 0 -2.615326 -1.227709 -0.410103 6 1 0 -2.635474 -1.790571 -1.362203 7 6 0 -2.649517 0.119502 1.857059 8 1 0 -2.685216 0.714222 2.789870 9 6 0 -1.784869 -1.902013 0.662639 10 6 0 -1.791876 -1.139689 1.938583 11 6 0 -1.129124 -3.046126 0.452389 12 6 0 -1.144408 -1.477715 3.049614 13 1 0 -0.541266 -2.372565 3.138372 14 1 0 -1.155753 -0.883313 3.951275 15 1 0 -0.524960 -3.533205 1.205486 16 1 0 -1.124011 -3.566764 -0.492809 17 16 0 -1.771871 0.439309 -0.650317 18 8 0 -0.363947 0.154354 -0.902818 19 8 0 -2.049809 1.026346 0.895903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343404 0.000000 3 H 2.162188 1.077849 0.000000 4 H 1.082439 2.158400 2.605477 0.000000 5 C 1.489522 2.405396 3.437710 2.220435 0.000000 6 H 2.183626 3.362252 4.319834 2.452298 1.106216 7 C 2.406492 1.507825 2.236624 3.443246 2.637455 8 H 3.372705 2.210692 2.489017 4.336883 3.743769 9 C 2.452504 2.834145 3.842783 3.304331 1.514965 10 C 2.836909 2.464466 3.311881 3.855246 2.490410 11 C 3.562129 4.094346 5.055251 4.212256 2.501865 12 C 4.098539 3.567164 4.214302 5.074599 3.767724 13 H 4.784924 4.454945 5.135845 5.692577 4.266625 14 H 4.743099 3.940549 4.384031 5.729447 4.612004 15 H 4.454655 4.780226 5.672849 5.144410 3.506433 16 H 3.935990 4.739769 5.709130 4.377166 2.775254 17 S 2.697565 3.039036 4.005735 3.504663 1.883631 18 O 3.899846 4.269207 5.288508 4.710557 2.687299 19 O 2.836186 2.365781 3.146072 3.830950 2.665750 6 7 8 9 10 6 H 0.000000 7 C 3.743290 0.000000 8 H 4.849348 1.106844 0.000000 9 C 2.199075 2.502155 3.490046 0.000000 10 C 3.468500 1.525699 2.227046 1.486344 0.000000 11 C 2.671751 3.782314 4.693129 1.335366 2.506494 12 C 4.667471 2.497728 2.691866 2.507563 1.329612 13 H 4.997959 3.506691 3.774417 2.810199 2.126852 14 H 5.589789 2.760926 2.498046 3.499809 2.126338 15 H 3.752875 4.275577 5.021714 2.131395 2.805606 16 H 2.489021 4.630076 5.616064 2.131476 3.499771 17 S 2.494986 2.675719 3.569967 2.684364 3.032496 18 O 3.025493 3.583569 4.397464 2.949292 3.433233 19 O 3.657467 1.451150 2.021949 2.949558 2.417730 11 12 13 14 15 11 C 0.000000 12 C 3.034094 0.000000 13 H 2.830860 1.082781 0.000000 14 H 4.113475 1.080016 1.804516 0.000000 15 H 1.081396 2.830117 2.254639 3.867711 0.000000 16 H 1.079115 4.112578 3.866675 5.191512 1.801165 17 S 3.711784 4.214046 4.875980 4.827378 4.558471 18 O 3.558814 4.346779 4.769483 5.026523 4.250761 19 O 4.198737 3.424697 4.342460 3.712335 4.817729 16 17 18 19 16 H 0.000000 17 S 4.061176 0.000000 18 O 3.820016 1.458495 0.000000 19 O 4.886950 1.677098 2.614937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325737 -0.979271 1.709971 2 6 0 -0.155308 -1.905771 0.864436 3 1 0 -0.328103 -2.945197 1.091355 4 1 0 0.610901 -1.158299 2.738710 5 6 0 0.455267 0.401238 1.165829 6 1 0 0.839661 1.134539 1.899468 7 6 0 -0.449920 -1.406820 -0.527608 8 1 0 -0.795404 -2.186844 -1.232807 9 6 0 -0.857909 0.820347 0.537311 10 6 0 -1.365611 -0.190642 -0.426722 11 6 0 -1.461103 1.974633 0.832238 12 6 0 -2.483986 -0.092553 -1.139100 13 1 0 -3.158140 0.752373 -1.075617 14 1 0 -2.807272 -0.840111 -1.848381 15 1 0 -2.393101 2.290918 0.384176 16 1 0 -1.057271 2.700876 1.520700 17 16 0 1.630462 0.260347 -0.299481 18 8 0 1.547437 1.528208 -1.015611 19 8 0 0.822355 -0.983304 -1.082395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565654 1.1225758 0.9721554 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 353.0255978092 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000926 -0.000093 -0.003089 Ang= 0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.003543 0.000074 0.010979 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) = -0.320005321438E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9991 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 -0.001285319 0.001039143 0.000079775 2 6 -0.002818819 -0.001812355 -0.000892287 3 1 -0.001205156 0.000375341 -0.000114703 4 1 -0.000607062 0.000283349 -0.000046669 5 6 0.002369017 -0.002796335 0.000870185 6 1 0.000891424 0.000822203 0.000866865 7 6 0.002148369 0.001593837 -0.000955437 8 1 0.000911333 0.000641262 0.000186401 9 6 -0.000941093 0.001121038 -0.001350295 10 6 -0.001968907 0.000653274 -0.004932110 11 6 0.000545439 0.001252723 0.000643389 12 6 0.002675932 -0.002030928 0.003286277 13 1 0.000279975 0.000311603 0.000033823 14 1 -0.000118108 0.000064051 0.000850190 15 1 -0.000250087 0.000184401 -0.000221713 16 1 -0.000428640 -0.000394017 -0.000195610 17 16 0.001873324 -0.003863521 -0.006757524 18 8 -0.001857233 0.000601527 0.000751426 19 8 -0.000214389 0.001953404 0.007898015 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898015 RMS 0.002033473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892382 RMS 0.001070948 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 ITU= 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00251 0.00751 0.00900 Eigenvalues --- 0.01230 0.01397 0.01642 0.01913 0.03598 Eigenvalues --- 0.04350 0.04415 0.04594 0.04796 0.06439 Eigenvalues --- 0.07116 0.07685 0.09020 0.09826 0.10468 Eigenvalues --- 0.11085 0.14804 0.15426 0.15964 0.15994 Eigenvalues --- 0.16029 0.16057 0.16140 0.17509 0.18066 Eigenvalues --- 0.20609 0.22223 0.24958 0.26597 0.27302 Eigenvalues --- 0.29994 0.31590 0.35818 0.36764 0.37030 Eigenvalues --- 0.37170 0.37218 0.37230 0.37272 0.37885 Eigenvalues --- 0.42092 0.48332 0.49620 0.75697 0.86626 Eigenvalues --- 1.19013 RFO step: Lambda=-5.36460430D-04 EMin= 2.36368329D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.01983219 RMS(Int)= 0.00039693 Iteration 2 RMS(Cart)= 0.00046298 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53867 0.00017 0.00000 0.00049 0.00050 2.53916 R2 2.04551 0.00042 0.00000 -0.00030 -0.00030 2.04521 R3 2.81479 0.00240 0.00000 0.00902 0.00901 2.82380 R4 2.03684 0.00103 0.00000 0.00103 0.00103 2.03787 R5 2.84938 0.00407 0.00000 0.01104 0.01106 2.86044 R6 2.09045 -0.00118 0.00000 0.00111 0.00111 2.09155 R7 2.86287 -0.00230 0.00000 -0.00869 -0.00870 2.85417 R8 3.55955 -0.00095 0.00000 -0.01347 -0.01352 3.54603 R9 2.09163 0.00047 0.00000 0.00311 0.00311 2.09474 R10 2.88315 0.00083 0.00000 -0.00348 -0.00344 2.87971 R11 2.74228 -0.00175 0.00000 -0.01053 -0.01051 2.73177 R12 2.80878 -0.00052 0.00000 0.00171 0.00174 2.81052 R13 2.52348 -0.00099 0.00000 0.00198 0.00198 2.52545 R14 2.51260 0.00529 0.00000 0.00561 0.00561 2.51821 R15 2.04354 -0.00038 0.00000 -0.00059 -0.00059 2.04295 R16 2.03923 0.00036 0.00000 0.00048 0.00048 2.03971 R17 2.04616 -0.00010 0.00000 -0.00103 -0.00103 2.04513 R18 2.04093 0.00075 0.00000 0.00077 0.00077 2.04171 R19 2.75616 -0.00204 0.00000 0.00057 0.00057 2.75672 R20 3.16926 0.00589 0.00000 0.02679 0.02676 3.19602 A1 2.18761 -0.00053 0.00000 0.00191 0.00191 2.18952 A2 2.02684 0.00015 0.00000 -0.00077 -0.00078 2.02606 A3 2.06868 0.00038 0.00000 -0.00107 -0.00108 2.06760 A4 2.20183 -0.00035 0.00000 0.00070 0.00061 2.20244 A5 2.00735 -0.00053 0.00000 -0.00052 -0.00057 2.00678 A6 2.07391 0.00088 0.00000 -0.00049 -0.00058 2.07332 A7 1.98485 0.00018 0.00000 0.00364 0.00362 1.98847 A8 1.90983 0.00048 0.00000 0.00757 0.00754 1.91737 A9 1.84327 0.00027 0.00000 -0.00717 -0.00723 1.83604 A10 1.97464 -0.00002 0.00000 -0.00110 -0.00113 1.97352 A11 1.92698 -0.00052 0.00000 -0.00407 -0.00407 1.92291 A12 1.81188 -0.00042 0.00000 0.00032 0.00039 1.81227 A13 1.99983 0.00059 0.00000 0.00639 0.00639 2.00622 A14 1.89652 -0.00034 0.00000 -0.00029 -0.00026 1.89626 A15 1.85274 0.00073 0.00000 0.00738 0.00742 1.86016 A16 2.00045 0.00023 0.00000 -0.00096 -0.00101 1.99944 A17 1.80879 -0.00081 0.00000 -0.00830 -0.00835 1.80045 A18 1.89530 -0.00042 0.00000 -0.00447 -0.00452 1.89078 A19 1.95735 0.00098 0.00000 0.00207 0.00209 1.95944 A20 2.14010 -0.00026 0.00000 0.00441 0.00436 2.14445 A21 2.18573 -0.00072 0.00000 -0.00656 -0.00662 2.17911 A22 1.96067 0.00017 0.00000 0.00142 0.00132 1.96199 A23 2.12728 0.00059 0.00000 0.00704 0.00678 2.13406 A24 2.19523 -0.00077 0.00000 -0.00836 -0.00860 2.18663 A25 2.15389 -0.00003 0.00000 -0.00161 -0.00166 2.15223 A26 2.15748 -0.00003 0.00000 0.00071 0.00066 2.15814 A27 1.97146 0.00007 0.00000 0.00136 0.00131 1.97277 A28 2.15298 0.00005 0.00000 -0.00161 -0.00161 2.15137 A29 2.15625 0.00025 0.00000 0.00073 0.00073 2.15698 A30 1.97388 -0.00030 0.00000 0.00089 0.00089 1.97477 A31 1.85608 0.00007 0.00000 0.01170 0.01175 1.86782 A32 1.68907 0.00003 0.00000 0.00326 0.00312 1.69219 A33 1.96924 -0.00064 0.00000 -0.01934 -0.01933 1.94991 A34 2.04924 -0.00115 0.00000 -0.00750 -0.00753 2.04171 D1 0.00638 0.00004 0.00000 -0.00802 -0.00805 -0.00166 D2 -3.11959 0.00003 0.00000 0.01577 0.01577 -3.10382 D3 -3.12473 0.00044 0.00000 -0.01603 -0.01610 -3.14084 D4 0.03248 0.00043 0.00000 0.00776 0.00771 0.04019 D5 3.12569 -0.00023 0.00000 -0.00393 -0.00389 3.12180 D6 0.89869 -0.00074 0.00000 -0.01156 -0.01155 0.88715 D7 -1.04187 -0.00059 0.00000 -0.01173 -0.01173 -1.05360 D8 -0.00618 0.00015 0.00000 -0.01138 -0.01137 -0.01755 D9 -2.23318 -0.00036 0.00000 -0.01901 -0.01903 -2.25221 D10 2.10944 -0.00021 0.00000 -0.01919 -0.01921 2.09023 D11 3.08829 0.00017 0.00000 -0.00503 -0.00508 3.08321 D12 -0.93221 0.00067 0.00000 -0.00139 -0.00143 -0.93364 D13 1.10334 0.00040 0.00000 -0.00288 -0.00294 1.10040 D14 -0.03891 0.00018 0.00000 0.01688 0.01684 -0.02207 D15 2.22378 0.00068 0.00000 0.02052 0.02049 2.24427 D16 -2.02386 0.00040 0.00000 0.01903 0.01898 -2.00487 D17 -0.89182 0.00022 0.00000 0.01064 0.01064 -0.88118 D18 2.25473 0.00017 0.00000 0.02516 0.02518 2.27992 D19 -3.12453 -0.00039 0.00000 0.00044 0.00045 -3.12408 D20 0.02202 -0.00045 0.00000 0.01497 0.01499 0.03702 D21 1.06938 0.00052 0.00000 0.00574 0.00570 1.07508 D22 -2.06725 0.00046 0.00000 0.02027 0.02025 -2.04701 D23 2.93410 -0.00007 0.00000 0.00103 0.00101 2.93511 D24 0.90546 0.00058 0.00000 0.01739 0.01741 0.92287 D25 -1.19632 0.00001 0.00000 -0.00143 -0.00143 -1.19775 D26 3.05822 0.00067 0.00000 0.01494 0.01496 3.07318 D27 0.92511 -0.00053 0.00000 -0.00465 -0.00463 0.92048 D28 -1.10353 0.00012 0.00000 0.01172 0.01176 -1.09176 D29 0.87447 -0.00027 0.00000 0.00355 0.00359 0.87806 D30 -2.26451 -0.00027 0.00000 -0.03143 -0.03156 -2.29607 D31 3.13682 0.00042 0.00000 0.01126 0.01130 -3.13506 D32 -0.00216 0.00042 0.00000 -0.02372 -0.02385 -0.02601 D33 -1.13358 -0.00074 0.00000 -0.00264 -0.00264 -1.13622 D34 2.01063 -0.00073 0.00000 -0.03762 -0.03779 1.97283 D35 -1.07206 0.00017 0.00000 0.01688 0.01680 -1.05526 D36 3.09824 -0.00044 0.00000 0.01026 0.01021 3.10845 D37 0.96430 -0.00005 0.00000 0.01819 0.01813 0.98243 D38 0.01505 -0.00014 0.00000 -0.00875 -0.00876 0.00629 D39 -3.12928 -0.00014 0.00000 0.02789 0.02767 -3.10160 D40 -3.13165 -0.00008 0.00000 -0.02369 -0.02361 3.12792 D41 0.00720 -0.00008 0.00000 0.01295 0.01282 0.02003 D42 3.13058 0.00006 0.00000 0.02325 0.02328 -3.12932 D43 0.01958 -0.00039 0.00000 0.00296 0.00300 0.02258 D44 -0.00539 0.00000 0.00000 0.03969 0.03965 0.03426 D45 -3.11639 -0.00045 0.00000 0.01941 0.01937 -3.09702 D46 3.12561 0.00032 0.00000 0.07213 0.07209 -3.08548 D47 -0.02950 0.00029 0.00000 0.07282 0.07279 0.04329 D48 -0.01300 0.00032 0.00000 0.03223 0.03226 0.01926 D49 3.11507 0.00029 0.00000 0.03292 0.03296 -3.13516 D50 0.10238 -0.00036 0.00000 -0.02115 -0.02119 0.08119 D51 -1.83402 -0.00027 0.00000 -0.03032 -0.03027 -1.86429 Item Value Threshold Converged? Maximum Force 0.005892 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.104664 0.001800 NO RMS Displacement 0.019828 0.001200 NO Predicted change in Energy=-2.762007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.979097 -0.911877 0.127232 2 6 0 -4.011184 -0.247415 1.294665 3 1 0 -4.896395 0.067165 1.824171 4 1 0 -4.845444 -1.223878 -0.441474 5 6 0 -2.621834 -1.237203 -0.406528 6 1 0 -2.637201 -1.801447 -1.358582 7 6 0 -2.655229 0.116192 1.860702 8 1 0 -2.683098 0.714523 2.793426 9 6 0 -1.796059 -1.907735 0.665700 10 6 0 -1.807173 -1.147179 1.943741 11 6 0 -1.121600 -3.042653 0.458177 12 6 0 -1.132467 -1.480234 3.043565 13 1 0 -0.485880 -2.345974 3.103971 14 1 0 -1.165081 -0.909725 3.960503 15 1 0 -0.537350 -3.534531 1.223325 16 1 0 -1.095304 -3.558001 -0.489851 17 16 0 -1.778750 0.421332 -0.650724 18 8 0 -0.366569 0.150355 -0.896484 19 8 0 -2.039513 1.015558 0.911088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343667 0.000000 3 H 2.163229 1.078394 0.000000 4 H 1.082279 2.159549 2.608167 0.000000 5 C 1.494289 2.409157 3.442531 2.223925 0.000000 6 H 2.190813 3.367873 4.327306 2.459880 1.106803 7 C 2.411322 1.513679 2.242000 3.448601 2.640668 8 H 3.381328 2.221580 2.501442 4.347151 3.748693 9 C 2.459134 2.838845 3.854137 3.315456 1.510362 10 C 2.841184 2.467497 3.321479 3.863448 2.489085 11 C 3.579807 4.106430 5.077990 4.240794 2.501613 12 C 4.114770 3.586852 4.248355 5.098766 3.765690 13 H 4.808344 4.483894 5.187848 5.730191 4.256205 14 H 4.755277 3.955459 4.409188 5.746405 4.615229 15 H 4.463783 4.783069 5.686343 5.164335 3.504170 16 H 3.962199 4.758869 5.739757 4.417468 2.779089 17 S 2.687786 3.035709 3.996280 3.486419 1.876476 18 O 3.902139 4.271133 5.284714 4.707003 2.692879 19 O 2.844543 2.372703 3.145623 3.836372 2.673976 6 7 8 9 10 6 H 0.000000 7 C 3.747193 0.000000 8 H 4.855036 1.108490 0.000000 9 C 2.194661 2.502496 3.491460 0.000000 10 C 3.467326 1.523877 2.226015 1.487265 0.000000 11 C 2.671751 3.781190 4.691272 1.336413 2.503943 12 C 4.663293 2.503307 2.698886 2.505465 1.332578 13 H 4.983881 3.509139 3.780324 2.802461 2.128158 14 H 5.590615 2.771681 2.510902 3.499983 2.129787 15 H 3.752226 4.268423 5.012376 2.131140 2.798374 16 H 2.493516 4.632295 5.617425 2.133010 3.498741 17 S 2.485709 2.677422 3.572950 2.675412 3.031879 18 O 3.029659 3.583462 4.393179 2.952896 3.438868 19 O 3.666627 1.445590 2.011969 2.943659 2.407860 11 12 13 14 15 11 C 0.000000 12 C 3.020845 0.000000 13 H 2.808866 1.082234 0.000000 14 H 4.100922 1.080425 1.804930 0.000000 15 H 1.081084 2.808483 2.225341 3.843929 0.000000 16 H 1.079367 4.099211 3.841349 5.179178 1.801898 17 S 3.696039 4.204927 4.840169 4.838566 4.549944 18 O 3.549715 4.332367 4.716941 5.035049 4.254543 19 O 4.185304 3.405755 4.303767 3.710833 4.801801 16 17 18 19 16 H 0.000000 17 S 4.040801 0.000000 18 O 3.801093 1.458794 0.000000 19 O 4.875613 1.691260 2.610485 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368406 -1.006289 1.694914 2 6 0 -0.116888 -1.926227 0.844241 3 1 0 -0.254343 -2.975530 1.051616 4 1 0 0.687488 -1.197574 2.711244 5 6 0 0.462094 0.389552 1.169793 6 1 0 0.847389 1.121118 1.905572 7 6 0 -0.443396 -1.407737 -0.539877 8 1 0 -0.788665 -2.178058 -1.258308 9 6 0 -0.859212 0.799448 0.563717 10 6 0 -1.371772 -0.206970 -0.403942 11 6 0 -1.467183 1.951812 0.861083 12 6 0 -2.490094 -0.087691 -1.118711 13 1 0 -3.134579 0.780470 -1.072171 14 1 0 -2.840162 -0.839873 -1.810804 15 1 0 -2.418029 2.247396 0.440055 16 1 0 -1.057929 2.686912 1.537229 17 16 0 1.618430 0.283996 -0.304285 18 8 0 1.518375 1.552817 -1.017140 19 8 0 0.803153 -0.955841 -1.115757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3519900 1.1258993 0.9740962 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 352.9922951244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.006777 -0.005885 -0.004837 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321523645852E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9991 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 0.001146376 0.000749796 0.000436412 2 6 -0.000143432 0.000297787 -0.001521829 3 1 -0.000708950 -0.000334717 0.000080548 4 1 -0.000420715 -0.000093448 0.000231933 5 6 -0.000270686 -0.001753248 0.000241562 6 1 0.000069858 0.000594882 0.001059304 7 6 -0.001416932 -0.000262926 0.000252378 8 1 -0.000184722 -0.000293231 0.000038325 9 6 0.001305039 -0.000088999 0.000515356 10 6 0.001708815 -0.000927593 -0.002435061 11 6 -0.001565706 0.001120984 0.000608498 12 6 0.000076327 -0.000450508 0.000853283 13 1 -0.000636189 -0.000507936 0.000490507 14 1 0.000595451 0.000501326 0.000089469 15 1 0.000614745 0.000507890 -0.000470011 16 1 -0.000511614 -0.000327863 -0.000009464 17 16 0.002558177 -0.000217045 -0.003940568 18 8 -0.002280478 0.000207716 0.000559498 19 8 0.000064638 0.001277133 0.002919860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940568 RMS 0.001104881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642075 RMS 0.000593229 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 19 DE= -1.52D-04 DEPred=-2.76D-04 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 6.2636D-01 5.1399D-01 Trust test= 5.50D-01 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00466 0.00802 0.00989 Eigenvalues --- 0.01367 0.01423 0.01579 0.01827 0.03433 Eigenvalues --- 0.04099 0.04409 0.04481 0.04763 0.06456 Eigenvalues --- 0.06693 0.07547 0.08798 0.09565 0.10465 Eigenvalues --- 0.11248 0.14792 0.15567 0.15987 0.15997 Eigenvalues --- 0.16021 0.16064 0.16165 0.17659 0.18251 Eigenvalues --- 0.20699 0.22275 0.24934 0.26699 0.27392 Eigenvalues --- 0.29255 0.31656 0.35119 0.36605 0.37009 Eigenvalues --- 0.37169 0.37222 0.37231 0.37276 0.37721 Eigenvalues --- 0.38604 0.47483 0.49858 0.70045 0.85774 Eigenvalues --- 1.18568 RFO step: Lambda=-7.34053677D-04 EMin= 2.35758660D-03 Quartic linear search produced a step of -0.30249. Iteration 1 RMS(Cart)= 0.04240770 RMS(Int)= 0.00206642 Iteration 2 RMS(Cart)= 0.00215037 RMS(Int)= 0.00011665 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00011654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53916 -0.00117 -0.00015 -0.00192 -0.00224 2.53692 R2 2.04521 0.00024 0.00009 -0.00175 -0.00165 2.04356 R3 2.82380 -0.00047 -0.00273 0.01170 0.00882 2.83262 R4 2.03787 0.00052 -0.00031 0.00052 0.00021 2.03808 R5 2.86044 0.00050 -0.00335 0.01414 0.01080 2.87124 R6 2.09155 -0.00122 -0.00034 0.00163 0.00130 2.09285 R7 2.85417 -0.00026 0.00263 -0.01142 -0.00877 2.84540 R8 3.54603 0.00080 0.00409 -0.01690 -0.01284 3.53319 R9 2.09474 -0.00012 -0.00094 0.00451 0.00357 2.09831 R10 2.87971 0.00133 0.00104 -0.00359 -0.00251 2.87720 R11 2.73177 0.00020 0.00318 0.00747 0.01073 2.74250 R12 2.81052 -0.00109 -0.00053 -0.00447 -0.00493 2.80559 R13 2.52545 -0.00186 -0.00060 -0.01014 -0.01074 2.51471 R14 2.51821 0.00132 -0.00170 0.01174 0.01004 2.52825 R15 2.04295 -0.00023 0.00018 -0.00229 -0.00211 2.04084 R16 2.03971 0.00015 -0.00014 -0.00082 -0.00097 2.03874 R17 2.04513 0.00005 0.00031 -0.00245 -0.00214 2.04299 R18 2.04171 0.00032 -0.00023 0.00024 0.00001 2.04172 R19 2.75672 -0.00234 -0.00017 0.00068 0.00051 2.75723 R20 3.19602 0.00264 -0.00810 0.05556 0.04757 3.24359 A1 2.18952 -0.00062 -0.00058 0.00414 0.00362 2.19313 A2 2.02606 0.00047 0.00024 -0.00151 -0.00138 2.02469 A3 2.06760 0.00015 0.00033 -0.00263 -0.00225 2.06535 A4 2.20244 -0.00040 -0.00018 0.00068 0.00049 2.20293 A5 2.00678 -0.00015 0.00017 0.00148 0.00170 2.00847 A6 2.07332 0.00057 0.00018 -0.00264 -0.00246 2.07087 A7 1.98847 -0.00001 -0.00110 -0.00040 -0.00155 1.98692 A8 1.91737 0.00012 -0.00228 0.00566 0.00356 1.92093 A9 1.83604 -0.00003 0.00219 -0.01615 -0.01419 1.82185 A10 1.97352 -0.00013 0.00034 -0.00315 -0.00283 1.97068 A11 1.92291 -0.00027 0.00123 -0.00017 0.00116 1.92407 A12 1.81227 0.00036 -0.00012 0.01458 0.01443 1.82670 A13 2.00622 0.00000 -0.00193 0.00216 0.00007 2.00629 A14 1.89626 0.00005 0.00008 -0.00208 -0.00191 1.89436 A15 1.86016 0.00003 -0.00225 0.01018 0.00809 1.86826 A16 1.99944 -0.00005 0.00030 -0.00343 -0.00308 1.99636 A17 1.80045 -0.00012 0.00252 -0.00503 -0.00241 1.79804 A18 1.89078 0.00009 0.00137 -0.00086 0.00024 1.89103 A19 1.95944 0.00042 -0.00063 0.00524 0.00455 1.96399 A20 2.14445 -0.00081 -0.00132 0.00765 0.00627 2.15073 A21 2.17911 0.00040 0.00200 -0.01259 -0.01064 2.16847 A22 1.96199 -0.00030 -0.00040 0.00219 0.00169 1.96367 A23 2.13406 -0.00030 -0.00205 0.01404 0.01186 2.14593 A24 2.18663 0.00062 0.00260 -0.01552 -0.01304 2.17358 A25 2.15223 0.00018 0.00050 -0.00590 -0.00539 2.14685 A26 2.15814 -0.00017 -0.00020 -0.00044 -0.00062 2.15751 A27 1.97277 -0.00001 -0.00040 0.00643 0.00604 1.97882 A28 2.15137 0.00024 0.00049 -0.00423 -0.00399 2.14738 A29 2.15698 -0.00003 -0.00022 0.00009 -0.00038 2.15660 A30 1.97477 -0.00020 -0.00027 0.00457 0.00406 1.97883 A31 1.86782 -0.00031 -0.00355 0.01541 0.01200 1.87983 A32 1.69219 -0.00061 -0.00094 0.00766 0.00643 1.69862 A33 1.94991 0.00005 0.00585 -0.03917 -0.03333 1.91657 A34 2.04171 -0.00044 0.00228 -0.02271 -0.02066 2.02106 D1 -0.00166 0.00011 0.00243 -0.01024 -0.00781 -0.00947 D2 -3.10382 -0.00041 -0.00477 0.00442 -0.00033 -3.10415 D3 -3.14084 0.00049 0.00487 -0.00942 -0.00463 3.13772 D4 0.04019 -0.00003 -0.00233 0.00524 0.00285 0.04304 D5 3.12180 -0.00025 0.00118 -0.01124 -0.00998 3.11182 D6 0.88715 -0.00016 0.00349 -0.01142 -0.00789 0.87926 D7 -1.05360 -0.00061 0.00355 -0.02264 -0.01894 -1.07254 D8 -0.01755 0.00011 0.00344 -0.01049 -0.00705 -0.02460 D9 -2.25221 0.00019 0.00576 -0.01067 -0.00496 -2.25717 D10 2.09023 -0.00026 0.00581 -0.02189 -0.01601 2.07422 D11 3.08321 0.00044 0.00154 0.00680 0.00831 3.09153 D12 -0.93364 0.00042 0.00043 0.00201 0.00245 -0.93118 D13 1.10040 0.00056 0.00089 0.00532 0.00605 1.10645 D14 -0.02207 -0.00001 -0.00510 0.02022 0.01513 -0.00694 D15 2.24427 -0.00004 -0.00620 0.01543 0.00927 2.25354 D16 -2.00487 0.00011 -0.00574 0.01874 0.01286 -1.99201 D17 -0.88118 0.00016 -0.00322 0.01093 0.00776 -0.87342 D18 2.27992 -0.00012 -0.00762 -0.00507 -0.01273 2.26719 D19 -3.12408 0.00018 -0.00014 0.00929 0.00917 -3.11491 D20 0.03702 -0.00010 -0.00454 -0.00671 -0.01132 0.02570 D21 1.07508 0.00035 -0.00173 0.00199 0.00015 1.07523 D22 -2.04701 0.00007 -0.00613 -0.01401 -0.02034 -2.06735 D23 2.93511 0.00003 -0.00031 0.00337 0.00309 2.93820 D24 0.92287 0.00031 -0.00527 0.03843 0.03331 0.95618 D25 -1.19775 -0.00015 0.00043 -0.00718 -0.00679 -1.20454 D26 3.07318 0.00013 -0.00453 0.02788 0.02343 3.09662 D27 0.92048 -0.00024 0.00140 -0.00252 -0.00106 0.91942 D28 -1.09176 0.00004 -0.00356 0.03254 0.02916 -1.06261 D29 0.87806 -0.00049 -0.00108 0.00194 0.00087 0.87892 D30 -2.29607 0.00013 0.00955 0.02422 0.03404 -2.26204 D31 -3.13506 -0.00048 -0.00342 0.00025 -0.00323 -3.13830 D32 -0.02601 0.00014 0.00721 0.02253 0.02994 0.00393 D33 -1.13622 -0.00061 0.00080 -0.00852 -0.00781 -1.14403 D34 1.97283 0.00002 0.01143 0.01377 0.02536 1.99819 D35 -1.05526 0.00014 -0.00508 0.03447 0.02922 -1.02604 D36 3.10845 0.00018 -0.00309 0.02985 0.02664 3.13509 D37 0.98243 0.00027 -0.00548 0.03692 0.03136 1.01380 D38 0.00629 0.00016 0.00265 -0.00914 -0.00662 -0.00033 D39 -3.10160 -0.00046 -0.00837 -0.03289 -0.04096 3.14062 D40 3.12792 0.00043 0.00714 0.00750 0.01434 -3.14092 D41 0.02003 -0.00019 -0.00388 -0.01625 -0.02000 0.00003 D42 -3.12932 -0.00060 -0.00704 -0.10089 -0.10800 3.04586 D43 0.02258 -0.00034 -0.00091 -0.11256 -0.11353 -0.09095 D44 0.03426 -0.00092 -0.01199 -0.11917 -0.13110 -0.09684 D45 -3.09702 -0.00065 -0.00586 -0.13084 -0.13663 3.04954 D46 -3.08548 -0.00113 -0.02181 -0.09716 -0.11888 3.07882 D47 0.04329 -0.00094 -0.02202 -0.05282 -0.07476 -0.03148 D48 0.01926 -0.00045 -0.00976 -0.07149 -0.08132 -0.06207 D49 -3.13516 -0.00026 -0.00997 -0.02715 -0.03720 3.11083 D50 0.08119 -0.00030 0.00641 -0.04667 -0.04020 0.04100 D51 -1.86429 0.00032 0.00916 -0.05621 -0.04691 -1.91120 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.179119 0.001800 NO RMS Displacement 0.042388 0.001200 NO Predicted change in Energy=-4.358219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973432 -0.914108 0.124806 2 6 0 -4.006027 -0.249439 1.290743 3 1 0 -4.891227 0.068273 1.818623 4 1 0 -4.836504 -1.231222 -0.444385 5 6 0 -2.610796 -1.238390 -0.408996 6 1 0 -2.625932 -1.812355 -1.356028 7 6 0 -2.646519 0.121986 1.858493 8 1 0 -2.676862 0.714832 2.796872 9 6 0 -1.779647 -1.894980 0.661179 10 6 0 -1.794598 -1.137406 1.937918 11 6 0 -1.111011 -3.029804 0.471593 12 6 0 -1.139879 -1.504475 3.045420 13 1 0 -0.580666 -2.426603 3.121188 14 1 0 -1.139504 -0.926608 3.958326 15 1 0 -0.448097 -3.452718 1.211876 16 1 0 -1.172003 -3.615072 -0.432656 17 16 0 -1.807608 0.428771 -0.675793 18 8 0 -0.388431 0.202369 -0.927883 19 8 0 -2.026484 1.034223 0.915328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342481 0.000000 3 H 2.162507 1.078507 0.000000 4 H 1.081404 2.159690 2.610152 0.000000 5 C 1.498959 2.411183 3.445289 2.226001 0.000000 6 H 2.194418 3.369386 4.329749 2.460779 1.107490 7 C 2.416580 1.519394 2.245704 3.454049 2.644505 8 H 3.387399 2.228210 2.505677 4.353955 3.754601 9 C 2.462214 2.839176 3.856938 3.317713 1.505720 10 C 2.843335 2.469360 3.325208 3.864889 2.486842 11 C 3.576295 4.096651 5.069773 4.237123 2.496789 12 C 4.111878 3.587312 4.248667 5.091016 3.763959 13 H 4.772505 4.452378 5.148011 5.679296 4.242108 14 H 4.767303 3.973853 4.432103 5.757123 4.619027 15 H 4.478198 4.788119 5.701485 5.190026 3.493958 16 H 3.931155 4.725387 5.698063 4.371664 2.778364 17 S 2.671155 3.026595 3.982559 3.461696 1.869683 18 O 3.899603 4.267720 5.276026 4.698330 2.698877 19 O 2.865576 2.388998 3.155274 3.857107 2.694443 6 7 8 9 10 6 H 0.000000 7 C 3.751699 0.000000 8 H 4.861671 1.110379 0.000000 9 C 2.189097 2.500636 3.489599 0.000000 10 C 3.463633 1.522547 2.224181 1.484656 0.000000 11 C 2.667839 3.770286 4.677724 1.330730 2.489692 12 C 4.655737 2.514783 2.710981 2.499281 1.337892 13 H 4.960431 3.515317 3.790492 2.787799 2.129738 14 H 5.588951 2.789255 2.531160 3.495527 2.134393 15 H 3.745382 4.246138 4.984785 2.121990 2.775044 16 H 2.493254 4.624842 5.607363 2.127069 3.485122 17 S 2.480931 2.687098 3.591216 2.681062 3.047059 18 O 3.041189 3.587383 4.401515 2.976487 3.461953 19 O 3.690719 1.451269 2.016236 2.950551 2.411522 11 12 13 14 15 11 C 0.000000 12 C 2.991996 0.000000 13 H 2.768658 1.081101 0.000000 14 H 4.072045 1.080430 1.806401 0.000000 15 H 1.079968 2.763349 2.171626 3.795032 0.000000 16 H 1.078854 4.068496 3.793671 5.148749 1.804130 17 S 3.709916 4.246260 4.906691 4.874267 4.525210 18 O 3.595497 4.389206 4.831504 5.070872 4.235775 19 O 4.189428 3.430503 4.351267 3.727121 4.765700 16 17 18 19 16 H 0.000000 17 S 4.100705 0.000000 18 O 3.928371 1.459065 0.000000 19 O 4.915603 1.716434 2.602427 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357623 -0.979555 1.704494 2 6 0 -0.121805 -1.909302 0.863082 3 1 0 -0.253357 -2.957617 1.079664 4 1 0 0.671991 -1.154363 2.724322 5 6 0 0.448504 0.414444 1.160999 6 1 0 0.820049 1.157232 1.893635 7 6 0 -0.443627 -1.408194 -0.534730 8 1 0 -0.792691 -2.188598 -1.243296 9 6 0 -0.862829 0.811980 0.536848 10 6 0 -1.370888 -0.206371 -0.416589 11 6 0 -1.488141 1.952516 0.817926 12 6 0 -2.513658 -0.098558 -1.103910 13 1 0 -3.200643 0.726878 -0.979466 14 1 0 -2.855119 -0.837084 -1.814764 15 1 0 -2.383136 2.274290 0.306285 16 1 0 -1.152805 2.647430 1.571961 17 16 0 1.634588 0.275676 -0.277633 18 8 0 1.564616 1.522456 -1.032295 19 8 0 0.805538 -0.965049 -1.125821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3635471 1.1119590 0.9667538 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 352.6330662088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005849 0.003186 0.000844 Ang= 0.77 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) = -0.315504857860E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 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 0.003051038 -0.000360870 -0.000082483 2 6 0.003074040 0.002281893 -0.000508079 3 1 -0.000516553 -0.000533764 0.000284145 4 1 -0.000736380 -0.000147308 0.000147382 5 6 -0.005136865 -0.001023949 -0.000246012 6 1 -0.000109365 0.000771274 0.000927720 7 6 0.001184435 0.003455669 -0.002838299 8 1 -0.000448929 -0.000699712 -0.001102264 9 6 -0.003053020 0.004119274 0.002720278 10 6 0.005357356 -0.001139124 0.003772846 11 6 0.001896445 -0.005388100 -0.001936582 12 6 -0.006233256 0.001696958 -0.002924326 13 1 0.002102779 0.000833135 -0.000236094 14 1 0.000013581 0.000071289 -0.000040469 15 1 -0.000424842 -0.001854556 0.000582222 16 1 0.002138518 0.000556133 -0.001261839 17 16 0.003854981 0.002865594 0.003278050 18 8 -0.002724331 -0.000000988 -0.000042450 19 8 -0.003289631 -0.005502847 -0.000493747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006233256 RMS 0.002444600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007888810 RMS 0.001492410 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 DE= 6.02D-04 DEPred=-4.36D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.32D-01 DXMaxT set to 2.57D-01 ITU= -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71506. Iteration 1 RMS(Cart)= 0.03029744 RMS(Int)= 0.00105581 Iteration 2 RMS(Cart)= 0.00109973 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53692 -0.00096 0.00160 0.00000 0.00163 2.53856 R2 2.04356 0.00055 0.00118 0.00000 0.00118 2.04474 R3 2.83262 -0.00263 -0.00631 0.00000 -0.00628 2.82634 R4 2.03808 0.00041 -0.00015 0.00000 -0.00015 2.03793 R5 2.87124 -0.00299 -0.00772 0.00000 -0.00773 2.86351 R6 2.09285 -0.00119 -0.00093 0.00000 -0.00093 2.09192 R7 2.84540 0.00179 0.00627 0.00000 0.00627 2.85167 R8 3.53319 0.00096 0.00918 0.00000 0.00919 3.54238 R9 2.09831 -0.00129 -0.00255 0.00000 -0.00255 2.09576 R10 2.87720 0.00027 0.00180 0.00000 0.00179 2.87899 R11 2.74250 -0.00504 -0.00767 0.00000 -0.00769 2.73481 R12 2.80559 0.00137 0.00353 0.00000 0.00351 2.80910 R13 2.51471 0.00789 0.00768 0.00000 0.00768 2.52239 R14 2.52825 -0.00538 -0.00718 0.00000 -0.00718 2.52107 R15 2.04084 0.00086 0.00151 0.00000 0.00151 2.04235 R16 2.03874 0.00064 0.00069 0.00000 0.00069 2.03943 R17 2.04299 0.00036 0.00153 0.00000 0.00153 2.04452 R18 2.04172 0.00000 -0.00001 0.00000 -0.00001 2.04171 R19 2.75723 -0.00264 -0.00037 0.00000 -0.00037 2.75687 R20 3.24359 -0.00353 -0.03402 0.00000 -0.03404 3.20955 A1 2.19313 -0.00053 -0.00259 0.00000 -0.00260 2.19054 A2 2.02469 0.00008 0.00098 0.00000 0.00101 2.02569 A3 2.06535 0.00046 0.00161 0.00000 0.00160 2.06695 A4 2.20293 -0.00043 -0.00035 0.00000 -0.00035 2.20258 A5 2.00847 0.00021 -0.00121 0.00000 -0.00122 2.00725 A6 2.07087 0.00023 0.00176 0.00000 0.00176 2.07263 A7 1.98692 -0.00003 0.00111 0.00000 0.00112 1.98804 A8 1.92093 0.00080 -0.00255 0.00000 -0.00258 1.91835 A9 1.82185 -0.00067 0.01015 0.00000 0.01020 1.83205 A10 1.97068 -0.00041 0.00203 0.00000 0.00203 1.97272 A11 1.92407 0.00040 -0.00083 0.00000 -0.00085 1.92322 A12 1.82670 -0.00013 -0.01032 0.00000 -0.01032 1.81638 A13 2.00629 -0.00042 -0.00005 0.00000 -0.00002 2.00627 A14 1.89436 0.00089 0.00136 0.00000 0.00134 1.89570 A15 1.86826 -0.00056 -0.00579 0.00000 -0.00582 1.86243 A16 1.99636 -0.00039 0.00220 0.00000 0.00219 1.99856 A17 1.79804 0.00019 0.00172 0.00000 0.00171 1.79974 A18 1.89103 0.00024 -0.00017 0.00000 -0.00012 1.89091 A19 1.96399 -0.00135 -0.00325 0.00000 -0.00324 1.96074 A20 2.15073 -0.00175 -0.00448 0.00000 -0.00447 2.14626 A21 2.16847 0.00310 0.00761 0.00000 0.00762 2.17610 A22 1.96367 -0.00046 -0.00121 0.00000 -0.00118 1.96250 A23 2.14593 -0.00280 -0.00848 0.00000 -0.00844 2.13748 A24 2.17358 0.00327 0.00933 0.00000 0.00937 2.18295 A25 2.14685 0.00097 0.00385 0.00000 0.00385 2.15070 A26 2.15751 0.00004 0.00045 0.00000 0.00045 2.15796 A27 1.97882 -0.00101 -0.00432 0.00000 -0.00432 1.97450 A28 2.14738 0.00072 0.00285 0.00000 0.00290 2.15028 A29 2.15660 -0.00040 0.00027 0.00000 0.00032 2.15693 A30 1.97883 -0.00028 -0.00290 0.00000 -0.00285 1.97598 A31 1.87983 -0.00014 -0.00858 0.00000 -0.00861 1.87121 A32 1.69862 -0.00115 -0.00459 0.00000 -0.00453 1.69409 A33 1.91657 0.00113 0.02384 0.00000 0.02384 1.94041 A34 2.02106 0.00207 0.01477 0.00000 0.01482 2.03588 D1 -0.00947 0.00030 0.00559 0.00000 0.00559 -0.00389 D2 -3.10415 0.00012 0.00024 0.00000 0.00023 -3.10392 D3 3.13772 -0.00002 0.00331 0.00000 0.00333 3.14105 D4 0.04304 -0.00020 -0.00204 0.00000 -0.00202 0.04102 D5 3.11182 0.00059 0.00714 0.00000 0.00712 3.11894 D6 0.87926 0.00050 0.00564 0.00000 0.00563 0.88489 D7 -1.07254 0.00063 0.01354 0.00000 0.01351 -1.05903 D8 -0.02460 0.00030 0.00504 0.00000 0.00504 -0.01956 D9 -2.25717 0.00020 0.00355 0.00000 0.00356 -2.25361 D10 2.07422 0.00034 0.01145 0.00000 0.01144 2.08566 D11 3.09153 -0.00020 -0.00595 0.00000 -0.00594 3.08559 D12 -0.93118 -0.00029 -0.00175 0.00000 -0.00175 -0.93294 D13 1.10645 0.00015 -0.00432 0.00000 -0.00429 1.10216 D14 -0.00694 -0.00034 -0.01082 0.00000 -0.01082 -0.01775 D15 2.25354 -0.00044 -0.00663 0.00000 -0.00663 2.24691 D16 -1.99201 0.00000 -0.00920 0.00000 -0.00917 -2.00118 D17 -0.87342 0.00025 -0.00555 0.00000 -0.00556 -0.87898 D18 2.26719 0.00040 0.00910 0.00000 0.00911 2.27630 D19 -3.11491 -0.00005 -0.00656 0.00000 -0.00656 -3.12147 D20 0.02570 0.00010 0.00809 0.00000 0.00811 0.03381 D21 1.07523 -0.00023 -0.00010 0.00000 -0.00008 1.07515 D22 -2.06735 -0.00008 0.01455 0.00000 0.01459 -2.05276 D23 2.93820 0.00044 -0.00221 0.00000 -0.00221 2.93599 D24 0.95618 -0.00028 -0.02382 0.00000 -0.02385 0.93233 D25 -1.20454 0.00023 0.00485 0.00000 0.00486 -1.19968 D26 3.09662 -0.00049 -0.01676 0.00000 -0.01677 3.07984 D27 0.91942 -0.00012 0.00076 0.00000 0.00075 0.92017 D28 -1.06261 -0.00085 -0.02085 0.00000 -0.02089 -1.08350 D29 0.87892 -0.00008 -0.00062 0.00000 -0.00062 0.87830 D30 -2.26204 -0.00012 -0.02434 0.00000 -0.02438 -2.28642 D31 -3.13830 -0.00020 0.00231 0.00000 0.00232 -3.13598 D32 0.00393 -0.00024 -0.02141 0.00000 -0.02144 -0.01751 D33 -1.14403 -0.00002 0.00558 0.00000 0.00560 -1.13843 D34 1.99819 -0.00006 -0.01813 0.00000 -0.01816 1.98004 D35 -1.02604 -0.00024 -0.02090 0.00000 -0.02086 -1.04690 D36 3.13509 0.00039 -0.01905 0.00000 -0.01902 3.11607 D37 1.01380 0.00063 -0.02243 0.00000 -0.02241 0.99139 D38 -0.00033 -0.00012 0.00473 0.00000 0.00476 0.00443 D39 3.14062 -0.00008 0.02929 0.00000 0.02924 -3.11332 D40 -3.14092 -0.00027 -0.01026 0.00000 -0.01020 3.13206 D41 0.00003 -0.00023 0.01430 0.00000 0.01429 0.01431 D42 3.04586 0.00121 0.07723 0.00000 0.07724 3.12310 D43 -0.09095 0.00196 0.08118 0.00000 0.08119 -0.00976 D44 -0.09684 0.00137 0.09374 0.00000 0.09373 -0.00310 D45 3.04954 0.00213 0.09770 0.00000 0.09769 -3.13596 D46 3.07882 0.00190 0.08501 0.00000 0.08500 -3.11937 D47 -0.03148 -0.00003 0.05346 0.00000 0.05344 0.02197 D48 -0.06207 0.00186 0.05815 0.00000 0.05817 -0.00390 D49 3.11083 -0.00008 0.02660 0.00000 0.02662 3.13744 D50 0.04100 0.00026 0.02874 0.00000 0.02873 0.06973 D51 -1.91120 0.00060 0.03355 0.00000 0.03351 -1.87769 Item Value Threshold Converged? Maximum Force 0.007889 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.129117 0.001800 NO RMS Displacement 0.030317 0.001200 NO Predicted change in Energy=-1.125042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.977513 -0.912505 0.126520 2 6 0 -4.009769 -0.247987 1.293549 3 1 0 -4.894986 0.067444 1.822603 4 1 0 -4.842925 -1.225991 -0.442318 5 6 0 -2.618707 -1.237515 -0.407279 6 1 0 -2.634006 -1.804539 -1.357908 7 6 0 -2.652809 0.117884 1.860071 8 1 0 -2.681372 0.714644 2.794419 9 6 0 -1.791402 -1.904056 0.664394 10 6 0 -1.803634 -1.144342 1.942053 11 6 0 -1.118598 -3.038978 0.462011 12 6 0 -1.134566 -1.487075 3.044180 13 1 0 -0.512340 -2.369772 3.109093 14 1 0 -1.157907 -0.914182 3.959915 15 1 0 -0.511597 -3.511052 1.221453 16 1 0 -1.117579 -3.574471 -0.474986 17 16 0 -1.786943 0.423580 -0.657985 18 8 0 -0.372618 0.165211 -0.905445 19 8 0 -2.035954 1.020975 0.912285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 H 2.163043 1.078427 0.000000 4 H 1.082030 2.159600 2.608745 0.000000 5 C 1.495636 2.409779 3.443362 2.224524 0.000000 6 H 2.191863 3.368353 4.328049 2.460152 1.106999 7 C 2.412828 1.515306 2.243058 3.450160 2.641808 8 H 3.383087 2.223490 2.502675 4.349119 3.750429 9 C 2.459992 2.838935 3.854931 3.316079 1.509037 10 C 2.841770 2.468004 3.322522 3.863830 2.488450 11 C 3.578804 4.103652 5.075646 4.239734 2.500252 12 C 4.114027 3.587038 4.248476 5.096643 3.765306 13 H 4.798623 4.475509 5.177129 5.716181 4.252488 14 H 4.758686 3.960611 4.415592 5.749456 4.616369 15 H 4.468098 4.784350 5.690441 5.172044 3.501664 16 H 3.953113 4.749524 5.728112 4.403934 2.778369 17 S 2.683127 3.033223 3.992503 3.479457 1.874545 18 O 3.901499 4.270267 5.282387 4.704633 2.694573 19 O 2.850513 2.377304 3.148327 3.842251 2.679856 6 7 8 9 10 6 H 0.000000 7 C 3.748527 0.000000 8 H 4.856989 1.109028 0.000000 9 C 2.193078 2.501980 3.490936 0.000000 10 C 3.466283 1.523494 2.225485 1.486514 0.000000 11 C 2.670657 3.778115 4.687437 1.334793 2.499888 12 C 4.661275 2.506605 2.702324 2.503735 1.334093 13 H 4.977454 3.511423 3.783826 2.798114 2.128638 14 H 5.590246 2.776551 2.516426 3.498803 2.131128 15 H 3.750988 4.261666 5.003864 2.128533 2.791046 16 H 2.492341 4.630649 5.615244 2.131318 3.495465 17 S 2.484335 2.680258 3.578241 2.677049 3.036256 18 O 3.032905 3.584633 4.395590 2.959596 3.445429 19 O 3.673551 1.447198 2.013164 2.945685 2.408940 11 12 13 14 15 11 C 0.000000 12 C 3.012682 0.000000 13 H 2.796860 1.081911 0.000000 14 H 4.092876 1.080427 1.805380 0.000000 15 H 1.080766 2.794085 2.205835 3.828920 0.000000 16 H 1.079221 4.091704 3.829260 5.171761 1.802537 17 S 3.700052 4.216897 4.859866 4.848741 4.543140 18 O 3.562759 4.348581 4.749966 5.045146 4.249461 19 O 4.186587 3.412886 4.317931 3.715353 4.791505 16 17 18 19 16 H 0.000000 17 S 4.057826 0.000000 18 O 3.837380 1.458871 0.000000 19 O 4.887337 1.698422 2.608287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365320 -0.998696 1.697710 2 6 0 -0.118360 -1.921448 0.849675 3 1 0 -0.254191 -2.970470 1.059691 4 1 0 0.683054 -1.185294 2.715067 5 6 0 0.458266 0.396658 1.167357 6 1 0 0.839679 1.131422 1.902267 7 6 0 -0.443525 -1.407892 -0.538374 8 1 0 -0.789925 -2.181075 -1.254013 9 6 0 -0.860218 0.803074 0.556113 10 6 0 -1.371523 -0.206758 -0.407490 11 6 0 -1.473147 1.952117 0.848843 12 6 0 -2.496896 -0.090776 -1.114517 13 1 0 -3.154160 0.765847 -1.045725 14 1 0 -2.844310 -0.839219 -1.811983 15 1 0 -2.409097 2.254838 0.401166 16 1 0 -1.083903 2.676147 1.548119 17 16 0 1.623164 0.281548 -0.296775 18 8 0 1.531528 1.544256 -1.021673 19 8 0 0.803814 -0.958583 -1.118588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3552347 1.1218752 0.9719570 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 352.8873122150 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001671 0.000898 0.000255 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004177 -0.002288 -0.000589 Ang= -0.55 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) = -0.322663198622E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9991 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 0.001700136 0.000443028 0.000302748 2 6 0.000784743 0.000847696 -0.001253309 3 1 -0.000653590 -0.000392926 0.000136590 4 1 -0.000509791 -0.000107862 0.000208789 5 6 -0.001661494 -0.001519170 0.000126004 6 1 0.000016204 0.000648587 0.001023034 7 6 -0.000669615 0.000781555 -0.000678135 8 1 -0.000260348 -0.000407925 -0.000290094 9 6 0.000100791 0.001020518 0.001142239 10 6 0.002802257 -0.000960358 -0.000596800 11 6 -0.000622901 -0.000649164 -0.000141254 12 6 -0.001757871 0.000098707 -0.000272465 13 1 0.000119778 -0.000066805 0.000282261 14 1 0.000434271 0.000365818 0.000049715 15 1 0.000289584 -0.000178017 -0.000231193 16 1 0.000270989 -0.000066632 -0.000292226 17 16 0.002865559 0.000650660 -0.001844153 18 8 -0.002402684 0.000151441 0.000398284 19 8 -0.000846018 -0.000659152 0.001929966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865559 RMS 0.000977823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423697 RMS 0.000511429 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 ITU= 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00246 0.00748 0.00939 0.01253 Eigenvalues --- 0.01380 0.01573 0.01834 0.01927 0.03596 Eigenvalues --- 0.04175 0.04375 0.04556 0.04786 0.06439 Eigenvalues --- 0.06681 0.07580 0.08836 0.09562 0.10591 Eigenvalues --- 0.11409 0.14815 0.15595 0.15848 0.15997 Eigenvalues --- 0.15999 0.16064 0.16140 0.17607 0.17866 Eigenvalues --- 0.20663 0.22795 0.24940 0.26613 0.27231 Eigenvalues --- 0.29151 0.31943 0.36053 0.36763 0.37052 Eigenvalues --- 0.37161 0.37169 0.37226 0.37231 0.37879 Eigenvalues --- 0.38424 0.47149 0.49809 0.73505 0.85836 Eigenvalues --- 1.17733 RFO step: Lambda=-1.90447661D-04 EMin= 2.36316908D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.01450111 RMS(Int)= 0.00021792 Iteration 2 RMS(Cart)= 0.00029326 RMS(Int)= 0.00011711 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 -0.00115 0.00000 -0.00255 -0.00257 2.53598 R2 2.04474 0.00033 0.00000 0.00098 0.00098 2.04572 R3 2.82634 -0.00111 0.00000 -0.00325 -0.00327 2.82307 R4 2.03793 0.00049 0.00000 0.00164 0.00164 2.03957 R5 2.86351 -0.00050 0.00000 0.00153 0.00152 2.86503 R6 2.09192 -0.00121 0.00000 -0.00349 -0.00349 2.08843 R7 2.85167 0.00031 0.00000 -0.00072 -0.00076 2.85090 R8 3.54238 0.00082 0.00000 0.00723 0.00719 3.54957 R9 2.09576 -0.00046 0.00000 -0.00045 -0.00045 2.09531 R10 2.87899 0.00102 0.00000 0.00487 0.00498 2.88397 R11 2.73481 -0.00130 0.00000 -0.00537 -0.00536 2.72944 R12 2.80910 -0.00039 0.00000 -0.00780 -0.00772 2.80139 R13 2.52239 0.00083 0.00000 0.00069 0.00069 2.52309 R14 2.52107 -0.00066 0.00000 0.00135 0.00135 2.52242 R15 2.04235 0.00008 0.00000 -0.00013 -0.00013 2.04222 R16 2.03943 0.00029 0.00000 0.00099 0.00099 2.04043 R17 2.04452 0.00014 0.00000 0.00014 0.00014 2.04466 R18 2.04171 0.00023 0.00000 0.00105 0.00105 2.04276 R19 2.75687 -0.00242 0.00000 -0.00209 -0.00209 2.75477 R20 3.20955 0.00085 0.00000 0.00499 0.00495 3.21450 A1 2.19054 -0.00059 0.00000 -0.00254 -0.00255 2.18799 A2 2.02569 0.00035 0.00000 -0.00035 -0.00036 2.02533 A3 2.06695 0.00024 0.00000 0.00287 0.00286 2.06981 A4 2.20258 -0.00041 0.00000 -0.00249 -0.00253 2.20005 A5 2.00725 -0.00005 0.00000 -0.00030 -0.00033 2.00692 A6 2.07263 0.00047 0.00000 0.00338 0.00333 2.07596 A7 1.98804 -0.00002 0.00000 0.00046 0.00045 1.98849 A8 1.91835 0.00033 0.00000 0.00208 0.00206 1.92040 A9 1.83205 -0.00022 0.00000 -0.00207 -0.00204 1.83002 A10 1.97272 -0.00022 0.00000 -0.00061 -0.00060 1.97212 A11 1.92322 -0.00007 0.00000 -0.00130 -0.00132 1.92190 A12 1.81638 0.00022 0.00000 0.00137 0.00137 1.81776 A13 2.00627 -0.00012 0.00000 -0.00248 -0.00249 2.00378 A14 1.89570 0.00030 0.00000 0.00445 0.00453 1.90023 A15 1.86243 -0.00013 0.00000 0.00026 0.00024 1.86267 A16 1.99856 -0.00015 0.00000 -0.00170 -0.00177 1.99678 A17 1.79974 -0.00003 0.00000 0.00158 0.00156 1.80130 A18 1.89091 0.00013 0.00000 -0.00233 -0.00228 1.88863 A19 1.96074 -0.00010 0.00000 0.00041 0.00056 1.96131 A20 2.14626 -0.00106 0.00000 -0.00277 -0.00287 2.14339 A21 2.17610 0.00116 0.00000 0.00249 0.00239 2.17849 A22 1.96250 -0.00035 0.00000 -0.00004 -0.00030 1.96219 A23 2.13748 -0.00103 0.00000 -0.00191 -0.00267 2.13481 A24 2.18295 0.00140 0.00000 0.00330 0.00253 2.18548 A25 2.15070 0.00041 0.00000 0.00183 0.00183 2.15253 A26 2.15796 -0.00011 0.00000 -0.00024 -0.00025 2.15771 A27 1.97450 -0.00030 0.00000 -0.00163 -0.00164 1.97286 A28 2.15028 0.00035 0.00000 0.00169 0.00164 2.15192 A29 2.15693 -0.00013 0.00000 0.00010 0.00004 2.15697 A30 1.97598 -0.00022 0.00000 -0.00179 -0.00184 1.97413 A31 1.87121 -0.00026 0.00000 -0.00067 -0.00065 1.87057 A32 1.69409 -0.00076 0.00000 -0.00126 -0.00132 1.69276 A33 1.94041 0.00035 0.00000 -0.00287 -0.00287 1.93754 A34 2.03588 0.00027 0.00000 -0.00242 -0.00238 2.03349 D1 -0.00389 0.00017 0.00000 0.00482 0.00478 0.00089 D2 -3.10392 -0.00025 0.00000 -0.01245 -0.01245 -3.11637 D3 3.14105 0.00034 0.00000 0.01295 0.01287 -3.12926 D4 0.04102 -0.00008 0.00000 -0.00432 -0.00435 0.03667 D5 3.11894 0.00000 0.00000 0.00396 0.00395 3.12289 D6 0.88489 0.00003 0.00000 0.00267 0.00266 0.88755 D7 -1.05903 -0.00025 0.00000 0.00122 0.00121 -1.05782 D8 -0.01956 0.00016 0.00000 0.01149 0.01148 -0.00808 D9 -2.25361 0.00019 0.00000 0.01020 0.01019 -2.24342 D10 2.08566 -0.00009 0.00000 0.00876 0.00874 2.09440 D11 3.08559 0.00026 0.00000 0.00866 0.00863 3.09422 D12 -0.93294 0.00021 0.00000 0.00822 0.00814 -0.92480 D13 1.10216 0.00045 0.00000 0.00788 0.00789 1.11006 D14 -0.01775 -0.00011 0.00000 -0.00709 -0.00713 -0.02489 D15 2.24691 -0.00015 0.00000 -0.00754 -0.00763 2.23928 D16 -2.00118 0.00008 0.00000 -0.00788 -0.00788 -2.00905 D17 -0.87898 0.00019 0.00000 -0.00498 -0.00500 -0.88397 D18 2.27630 0.00002 0.00000 -0.01513 -0.01515 2.26114 D19 -3.12147 0.00012 0.00000 -0.00683 -0.00683 -3.12830 D20 0.03381 -0.00005 0.00000 -0.01699 -0.01699 0.01682 D21 1.07515 0.00018 0.00000 -0.00580 -0.00579 1.06936 D22 -2.05276 0.00002 0.00000 -0.01595 -0.01594 -2.06870 D23 2.93599 0.00015 0.00000 0.00076 0.00075 2.93674 D24 0.93233 0.00015 0.00000 0.00456 0.00456 0.93689 D25 -1.19968 -0.00005 0.00000 -0.00069 -0.00069 -1.20037 D26 3.07984 -0.00005 0.00000 0.00311 0.00313 3.08297 D27 0.92017 -0.00021 0.00000 -0.00128 -0.00128 0.91889 D28 -1.08350 -0.00021 0.00000 0.00251 0.00254 -1.08096 D29 0.87830 -0.00037 0.00000 -0.00956 -0.00954 0.86876 D30 -2.28642 0.00007 0.00000 0.05191 0.05184 -2.23458 D31 -3.13598 -0.00041 0.00000 -0.01046 -0.01044 3.13677 D32 -0.01751 0.00003 0.00000 0.05101 0.05093 0.03342 D33 -1.13843 -0.00045 0.00000 -0.01098 -0.01099 -1.14942 D34 1.98004 -0.00001 0.00000 0.05049 0.05038 2.03041 D35 -1.04690 0.00003 0.00000 0.00123 0.00119 -1.04571 D36 3.11607 0.00025 0.00000 0.00315 0.00315 3.11922 D37 0.99139 0.00037 0.00000 0.00538 0.00546 0.99684 D38 0.00443 0.00007 0.00000 0.00765 0.00765 0.01208 D39 -3.11332 -0.00034 0.00000 -0.05564 -0.05576 3.11411 D40 3.13206 0.00022 0.00000 0.01795 0.01800 -3.13313 D41 0.01431 -0.00019 0.00000 -0.04533 -0.04541 -0.03110 D42 3.12310 -0.00009 0.00000 0.02155 0.02156 -3.13853 D43 -0.00976 0.00031 0.00000 0.02807 0.02808 0.01833 D44 -0.00310 -0.00026 0.00000 0.01015 0.01014 0.00704 D45 -3.13596 0.00014 0.00000 0.01668 0.01667 -3.11929 D46 -3.11937 -0.00026 0.00000 -0.03321 -0.03323 3.13058 D47 0.02197 -0.00068 0.00000 -0.05399 -0.05400 -0.03203 D48 -0.00390 0.00021 0.00000 0.03615 0.03617 0.03227 D49 3.13744 -0.00021 0.00000 0.01538 0.01539 -3.13035 D50 0.06973 -0.00013 0.00000 -0.00428 -0.00425 0.06548 D51 -1.87769 0.00041 0.00000 -0.00213 -0.00211 -1.87980 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.059246 0.001800 NO RMS Displacement 0.014509 0.001200 NO Predicted change in Energy=-9.762226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.972532 -0.916735 0.132514 2 6 0 -4.001418 -0.245434 1.294169 3 1 0 -4.887446 0.058392 1.830378 4 1 0 -4.841657 -1.243547 -0.424018 5 6 0 -2.616533 -1.237744 -0.405976 6 1 0 -2.633509 -1.806691 -1.353271 7 6 0 -2.641961 0.125812 1.853312 8 1 0 -2.670258 0.721066 2.788345 9 6 0 -1.778989 -1.896325 0.662090 10 6 0 -1.780370 -1.131387 1.931919 11 6 0 -1.116621 -3.037946 0.460544 12 6 0 -1.150188 -1.495760 3.050762 13 1 0 -0.543692 -2.388530 3.127027 14 1 0 -1.177263 -0.921744 3.966345 15 1 0 -0.516591 -3.518397 1.220176 16 1 0 -1.113092 -3.569288 -0.479411 17 16 0 -1.795602 0.431071 -0.669296 18 8 0 -0.382274 0.180227 -0.923573 19 8 0 -2.035230 1.030233 0.904590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341985 0.000000 3 H 2.161176 1.079294 0.000000 4 H 1.082549 2.157406 2.603737 0.000000 5 C 1.493905 2.406882 3.440682 2.225205 0.000000 6 H 2.189192 3.364170 4.323701 2.461009 1.105150 7 C 2.412151 1.516109 2.246613 3.449644 2.638999 8 H 3.381087 2.222312 2.504547 4.346718 3.747467 9 C 2.460016 2.839746 3.853351 3.314466 1.508632 10 C 2.844206 2.474811 3.328633 3.864518 2.485202 11 C 3.572586 4.100623 5.067827 4.228264 2.498264 12 C 4.100862 3.574695 4.227507 5.075889 3.763745 13 H 4.784374 4.461849 5.151400 5.691521 4.254772 14 H 4.744662 3.946362 4.391864 5.727707 4.613951 15 H 4.460402 4.781400 5.680681 5.156018 3.500786 16 H 3.948023 4.747212 5.721969 4.394808 2.775216 17 S 2.683003 3.029601 3.993339 3.484675 1.878353 18 O 3.899821 4.265885 5.281635 4.707737 2.696379 19 O 2.853056 2.375920 3.152252 3.848547 2.683136 6 7 8 9 10 6 H 0.000000 7 C 3.743904 0.000000 8 H 4.852205 1.108790 0.000000 9 C 2.190871 2.500554 3.487988 0.000000 10 C 3.460687 1.526129 2.226421 1.482430 0.000000 11 C 2.665870 3.778338 4.686430 1.335160 2.498094 12 C 4.657513 2.507742 2.700702 2.502318 1.334806 13 H 4.977845 3.513830 3.782403 2.800740 2.130274 14 H 5.585884 2.776261 2.513074 3.497140 2.132271 15 H 3.746186 4.265950 5.007044 2.129842 2.793123 16 H 2.486372 4.629558 5.613389 2.131959 3.493299 17 S 2.485455 2.678257 3.578324 2.681350 3.034440 18 O 3.033239 3.580536 4.393827 2.962635 3.439308 19 O 3.674781 1.444359 2.011809 2.947747 2.406857 11 12 13 14 15 11 C 0.000000 12 C 3.014746 0.000000 13 H 2.803591 1.081985 0.000000 14 H 4.095440 1.080981 1.804807 0.000000 15 H 1.080699 2.800634 2.216623 3.836735 0.000000 16 H 1.079747 4.094266 3.837292 5.174781 1.801944 17 S 3.711015 4.238876 4.891778 4.868431 4.561170 18 O 3.579341 4.381091 4.799159 5.075199 4.277093 19 O 4.194175 3.430743 4.341872 3.731041 4.805820 16 17 18 19 16 H 0.000000 17 S 4.062604 0.000000 18 O 3.845808 1.457764 0.000000 19 O 4.890951 1.701039 2.607097 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339158 -0.976666 1.709418 2 6 0 -0.136796 -1.906142 0.866527 3 1 0 -0.291263 -2.949945 1.093443 4 1 0 0.633747 -1.153834 2.735937 5 6 0 0.447436 0.409770 1.163687 6 1 0 0.825259 1.150043 1.892112 7 6 0 -0.444295 -1.405828 -0.531228 8 1 0 -0.792528 -2.185639 -1.238365 9 6 0 -0.859334 0.819562 0.530919 10 6 0 -1.362459 -0.191011 -0.429917 11 6 0 -1.472236 1.970622 0.817388 12 6 0 -2.507477 -0.103249 -1.110312 13 1 0 -3.174900 0.745686 -1.042879 14 1 0 -2.854076 -0.861862 -1.797988 15 1 0 -2.409550 2.271320 0.371369 16 1 0 -1.078115 2.702601 1.506392 17 16 0 1.633951 0.265542 -0.285309 18 8 0 1.561636 1.518286 -1.027252 19 8 0 0.810141 -0.976959 -1.104494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3613232 1.1169327 0.9683431 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 352.8253220337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006083 0.003543 0.003079 Ang= 0.88 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) = -0.322523433501E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9991 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 0.000767794 -0.000515416 -0.000466885 2 6 0.000875072 0.000255544 0.001205473 3 1 -0.000063242 0.000113215 -0.000041937 4 1 -0.000245839 0.000135172 -0.000108548 5 6 -0.000257660 0.000145474 -0.000898348 6 1 0.000017207 0.000230065 0.000181891 7 6 0.000569708 0.000812128 -0.000461495 8 1 -0.000183319 -0.000327852 -0.000096664 9 6 0.000838223 -0.000168203 -0.000792726 10 6 -0.002314411 -0.002238240 0.003868063 11 6 -0.000018851 -0.000391567 -0.000472444 12 6 -0.000076674 0.001726150 -0.001383632 13 1 -0.000008351 0.000012802 0.000096694 14 1 0.000042372 0.000035208 -0.000115177 15 1 0.000520678 0.000150550 -0.000253875 16 1 -0.000260543 -0.000231665 0.000072559 17 16 0.001720415 -0.000105343 -0.000681537 18 8 -0.001579026 0.000068366 0.000113270 19 8 -0.000343554 0.000293612 0.000235320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868063 RMS 0.000883334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907250 RMS 0.000439335 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 22 DE= 1.40D-05 DEPred=-9.76D-05 R=-1.43D-01 Trust test=-1.43D-01 RLast= 1.53D-01 DXMaxT set to 1.28D-01 ITU= -1 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00232 0.00507 0.00793 0.00998 0.01360 Eigenvalues --- 0.01456 0.01781 0.01792 0.01980 0.03614 Eigenvalues --- 0.03943 0.04383 0.04552 0.04780 0.06550 Eigenvalues --- 0.06722 0.07593 0.08821 0.09476 0.10615 Eigenvalues --- 0.11459 0.14674 0.15242 0.15685 0.15998 Eigenvalues --- 0.15999 0.16064 0.16109 0.17331 0.17725 Eigenvalues --- 0.20595 0.22382 0.24975 0.26503 0.27043 Eigenvalues --- 0.30403 0.31939 0.35681 0.36309 0.36786 Eigenvalues --- 0.37055 0.37169 0.37229 0.37231 0.37377 Eigenvalues --- 0.38173 0.46775 0.50353 0.73495 0.85568 Eigenvalues --- 1.15886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-4.41995594D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46612 0.53388 Iteration 1 RMS(Cart)= 0.01223698 RMS(Int)= 0.00012894 Iteration 2 RMS(Cart)= 0.00021739 RMS(Int)= 0.00004368 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53598 0.00081 0.00137 -0.00185 -0.00052 2.53547 R2 2.04572 0.00021 -0.00052 0.00087 0.00034 2.04606 R3 2.82307 -0.00039 0.00175 -0.00314 -0.00143 2.82164 R4 2.03957 0.00006 -0.00087 0.00124 0.00036 2.03993 R5 2.86503 -0.00092 -0.00081 -0.00036 -0.00116 2.86387 R6 2.08843 -0.00027 0.00186 -0.00378 -0.00192 2.08652 R7 2.85090 0.00058 0.00041 0.00054 0.00095 2.85185 R8 3.54957 0.00010 -0.00384 0.00526 0.00144 3.55101 R9 2.09531 -0.00025 0.00024 -0.00086 -0.00062 2.09469 R10 2.88397 -0.00008 -0.00266 0.00475 0.00211 2.88607 R11 2.72944 0.00017 0.00286 -0.00482 -0.00197 2.72747 R12 2.80139 0.00191 0.00412 -0.00451 -0.00037 2.80102 R13 2.52309 0.00062 -0.00037 -0.00103 -0.00140 2.52169 R14 2.52242 -0.00168 -0.00072 -0.00082 -0.00154 2.52087 R15 2.04222 0.00004 0.00007 -0.00059 -0.00052 2.04170 R16 2.04043 0.00005 -0.00053 0.00075 0.00022 2.04065 R17 2.04466 -0.00001 -0.00007 -0.00036 -0.00043 2.04422 R18 2.04276 -0.00008 -0.00056 0.00068 0.00012 2.04288 R19 2.75477 -0.00156 0.00112 -0.00258 -0.00147 2.75331 R20 3.21450 0.00051 -0.00264 0.00649 0.00386 3.21835 A1 2.18799 -0.00019 0.00136 -0.00316 -0.00177 2.18621 A2 2.02533 0.00013 0.00019 0.00073 0.00089 2.02623 A3 2.06981 0.00007 -0.00153 0.00240 0.00089 2.07070 A4 2.20005 -0.00010 0.00135 -0.00242 -0.00106 2.19899 A5 2.00692 0.00015 0.00018 -0.00003 0.00018 2.00711 A6 2.07596 -0.00006 -0.00178 0.00277 0.00100 2.07696 A7 1.98849 0.00019 -0.00024 0.00175 0.00150 1.98998 A8 1.92040 -0.00018 -0.00110 0.00249 0.00142 1.92182 A9 1.83002 -0.00015 0.00109 -0.00338 -0.00229 1.82772 A10 1.97212 0.00000 0.00032 0.00047 0.00079 1.97291 A11 1.92190 -0.00014 0.00070 -0.00234 -0.00162 1.92028 A12 1.81776 0.00027 -0.00073 0.00052 -0.00024 1.81751 A13 2.00378 -0.00002 0.00133 -0.00165 -0.00035 2.00343 A14 1.90023 -0.00011 -0.00242 0.00098 -0.00142 1.89880 A15 1.86267 -0.00013 -0.00013 0.00013 0.00000 1.86267 A16 1.99678 -0.00017 0.00095 -0.00160 -0.00066 1.99612 A17 1.80130 0.00009 -0.00083 0.00084 0.00002 1.80133 A18 1.88863 0.00039 0.00122 0.00163 0.00285 1.89148 A19 1.96131 -0.00032 -0.00030 0.00080 0.00049 1.96180 A20 2.14339 -0.00067 0.00153 -0.00541 -0.00394 2.13945 A21 2.17849 0.00099 -0.00128 0.00456 0.00322 2.18171 A22 1.96219 -0.00011 0.00016 -0.00054 -0.00042 1.96178 A23 2.13481 -0.00110 0.00142 -0.00498 -0.00366 2.13115 A24 2.18548 0.00123 -0.00135 0.00617 0.00471 2.19019 A25 2.15253 0.00021 -0.00098 0.00199 0.00102 2.15354 A26 2.15771 -0.00007 0.00013 -0.00057 -0.00043 2.15728 A27 1.97286 -0.00014 0.00087 -0.00145 -0.00057 1.97228 A28 2.15192 0.00016 -0.00087 0.00200 0.00114 2.15306 A29 2.15697 -0.00013 -0.00002 -0.00028 -0.00029 2.15667 A30 1.97413 -0.00003 0.00098 -0.00170 -0.00071 1.97342 A31 1.87057 -0.00026 0.00034 -0.00214 -0.00180 1.86877 A32 1.69276 0.00002 0.00071 -0.00073 -0.00001 1.69275 A33 1.93754 0.00025 0.00153 -0.00360 -0.00207 1.93547 A34 2.03349 0.00011 0.00127 -0.00203 -0.00080 2.03269 D1 0.00089 -0.00001 -0.00255 0.00596 0.00342 0.00431 D2 -3.11637 0.00019 0.00665 -0.01010 -0.00347 -3.11984 D3 -3.12926 -0.00022 -0.00687 0.00852 0.00167 -3.12759 D4 0.03667 -0.00002 0.00232 -0.00754 -0.00522 0.03144 D5 3.12289 0.00021 -0.00211 0.00680 0.00470 3.12759 D6 0.88755 0.00020 -0.00142 0.00263 0.00119 0.88874 D7 -1.05782 0.00005 -0.00065 0.00264 0.00201 -1.05581 D8 -0.00808 0.00002 -0.00613 0.00922 0.00309 -0.00499 D9 -2.24342 0.00001 -0.00544 0.00504 -0.00041 -2.24383 D10 2.09440 -0.00015 -0.00467 0.00506 0.00040 2.09480 D11 3.09422 -0.00007 -0.00461 0.00898 0.00439 3.09861 D12 -0.92480 -0.00042 -0.00435 0.00627 0.00193 -0.92286 D13 1.11006 -0.00009 -0.00421 0.00875 0.00455 1.11460 D14 -0.02489 0.00011 0.00381 -0.00579 -0.00196 -0.02685 D15 2.23928 -0.00024 0.00407 -0.00850 -0.00442 2.23486 D16 -2.00905 0.00009 0.00420 -0.00602 -0.00180 -2.01086 D17 -0.88397 0.00023 0.00267 0.00649 0.00917 -0.87480 D18 2.26114 0.00025 0.00809 0.01958 0.02768 2.28882 D19 -3.12830 0.00011 0.00365 0.00167 0.00532 -3.12298 D20 0.01682 0.00013 0.00907 0.01477 0.02383 0.04064 D21 1.06936 0.00012 0.00309 0.00392 0.00702 1.07639 D22 -2.06870 0.00014 0.00851 0.01702 0.02553 -2.04318 D23 2.93674 0.00003 -0.00040 0.00183 0.00143 2.93817 D24 0.93689 -0.00018 -0.00244 0.00661 0.00417 0.94107 D25 -1.20037 0.00009 0.00037 0.00057 0.00094 -1.19942 D26 3.08297 -0.00011 -0.00167 0.00535 0.00368 3.08665 D27 0.91889 0.00018 0.00068 0.00022 0.00089 0.91978 D28 -1.08096 -0.00003 -0.00135 0.00500 0.00363 -1.07733 D29 0.86876 0.00044 0.00509 0.00280 0.00786 0.87663 D30 -2.23458 -0.00030 -0.02767 -0.01517 -0.04268 -2.27727 D31 3.13677 0.00017 0.00557 0.00007 0.00559 -3.14082 D32 0.03342 -0.00056 -0.02719 -0.01789 -0.04496 -0.01153 D33 -1.14942 0.00044 0.00587 0.00126 0.00709 -1.14233 D34 2.03041 -0.00029 -0.02690 -0.01671 -0.04346 1.98695 D35 -1.04571 0.00007 -0.00064 0.00533 0.00470 -1.04101 D36 3.11922 0.00011 -0.00168 0.00673 0.00509 3.12430 D37 0.99684 0.00007 -0.00291 0.00736 0.00448 1.00132 D38 0.01208 -0.00033 -0.00408 -0.00831 -0.01239 -0.00032 D39 3.11411 0.00037 0.02977 0.00998 0.03997 -3.12911 D40 -3.13313 -0.00035 -0.00961 -0.02174 -0.03144 3.11862 D41 -0.03110 0.00034 0.02424 -0.00345 0.02092 -0.01018 D42 -3.13853 -0.00050 -0.01151 -0.01105 -0.02258 3.12208 D43 0.01833 -0.00031 -0.01499 -0.00850 -0.02351 -0.00518 D44 0.00704 -0.00047 -0.00541 0.00371 -0.00169 0.00535 D45 -3.11929 -0.00029 -0.00890 0.00626 -0.00262 -3.12191 D46 3.13058 0.00037 0.01774 -0.00223 0.01554 -3.13706 D47 -0.03203 0.00032 0.02883 -0.00149 0.02738 -0.00466 D48 0.03227 -0.00042 -0.01931 -0.02237 -0.04171 -0.00944 D49 -3.13035 -0.00047 -0.00822 -0.02162 -0.02987 3.12297 D50 0.06548 0.00000 0.00227 -0.00921 -0.00693 0.05855 D51 -1.87980 0.00020 0.00112 -0.00548 -0.00435 -1.88415 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.037291 0.001800 NO RMS Displacement 0.012222 0.001200 NO Predicted change in Energy=-1.015665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976511 -0.912036 0.129181 2 6 0 -4.006493 -0.238151 1.288996 3 1 0 -4.893850 0.070503 1.820613 4 1 0 -4.846401 -1.232780 -0.430034 5 6 0 -2.621346 -1.242819 -0.403358 6 1 0 -2.636839 -1.809158 -1.351058 7 6 0 -2.647841 0.119915 1.856959 8 1 0 -2.677035 0.713496 2.792638 9 6 0 -1.790650 -1.906352 0.667697 10 6 0 -1.800104 -1.147661 1.941006 11 6 0 -1.112428 -3.035630 0.454568 12 6 0 -1.144681 -1.489942 3.051318 13 1 0 -0.535607 -2.380287 3.132019 14 1 0 -1.160216 -0.903601 3.959404 15 1 0 -0.499989 -3.512265 1.206264 16 1 0 -1.107785 -3.560987 -0.488875 17 16 0 -1.790565 0.422622 -0.662559 18 8 0 -0.379022 0.162198 -0.912636 19 8 0 -2.027861 1.020208 0.914483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341712 0.000000 3 H 2.160518 1.079484 0.000000 4 H 1.082731 2.156339 2.601194 0.000000 5 C 1.493147 2.406667 3.440223 2.225237 0.000000 6 H 2.188757 3.363614 4.322815 2.462247 1.104137 7 C 2.411536 1.515496 2.246846 3.448737 2.639465 8 H 3.380088 2.221267 2.504504 4.345083 3.747619 9 C 2.461027 2.842335 3.855778 3.316071 1.509136 10 C 2.841651 2.473960 3.327113 3.861218 2.485867 11 C 3.580294 4.110690 5.080679 4.239734 2.495405 12 C 4.110003 3.586465 4.243335 5.088092 3.765155 13 H 4.797147 4.475771 5.169181 5.708584 4.259463 14 H 4.754177 3.959192 4.411726 5.741384 4.613422 15 H 4.472975 4.798150 5.702602 5.173473 3.498775 16 H 3.953293 4.754427 5.731993 4.404686 2.769853 17 S 2.680769 3.025809 3.990051 3.483181 1.879116 18 O 3.896317 4.262160 5.278516 4.704927 2.694708 19 O 2.854383 2.374597 3.152286 3.850694 2.685185 6 7 8 9 10 6 H 0.000000 7 C 3.743370 0.000000 8 H 4.851352 1.108460 0.000000 9 C 2.191086 2.500976 3.487786 0.000000 10 C 3.460548 1.527243 2.226699 1.482234 0.000000 11 C 2.662395 3.779108 4.687271 1.334420 2.499365 12 C 4.659330 2.505519 2.696324 2.504461 1.333989 13 H 4.983908 3.512595 3.777881 2.805820 2.129983 14 H 5.585827 2.771442 2.505412 3.498327 2.131420 15 H 3.742539 4.269591 5.011304 2.129511 2.796694 16 H 2.479974 4.628580 5.612671 2.131145 3.493962 17 S 2.484161 2.678530 3.578941 2.682108 3.040466 18 O 3.029224 3.580500 4.394752 2.961258 3.446517 19 O 3.675438 1.443317 2.010712 2.946511 2.409415 11 12 13 14 15 11 C 0.000000 12 C 3.022135 0.000000 13 H 2.816192 1.081757 0.000000 14 H 4.102646 1.081044 1.804246 0.000000 15 H 1.080421 2.812409 2.234093 3.849780 0.000000 16 H 1.079864 4.101653 3.851274 5.181856 1.801468 17 S 3.696938 4.227050 4.881602 4.849614 4.543283 18 O 3.554326 4.362194 4.779956 5.048066 4.243354 19 O 4.183224 3.412759 4.325235 3.704780 4.791956 16 17 18 19 16 H 0.000000 17 S 4.045429 0.000000 18 O 3.817431 1.456987 0.000000 19 O 4.878863 1.703080 2.606380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361979 -0.989559 1.701317 2 6 0 -0.116564 -1.915819 0.856788 3 1 0 -0.262788 -2.961979 1.079173 4 1 0 0.669484 -1.174427 2.722869 5 6 0 0.455884 0.401216 1.166141 6 1 0 0.840471 1.137597 1.893432 7 6 0 -0.448581 -1.406337 -0.531349 8 1 0 -0.803087 -2.182542 -1.238821 9 6 0 -0.860002 0.810467 0.550960 10 6 0 -1.375576 -0.199326 -0.403776 11 6 0 -1.455573 1.970606 0.833891 12 6 0 -2.506909 -0.097174 -1.103190 13 1 0 -3.176010 0.749822 -1.031777 14 1 0 -2.845632 -0.846599 -1.804820 15 1 0 -2.388396 2.284343 0.388110 16 1 0 -1.050423 2.698417 1.521097 17 16 0 1.626377 0.271368 -0.298155 18 8 0 1.539919 1.529549 -1.027756 19 8 0 0.793382 -0.965918 -1.120179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564976 1.1214943 0.9708800 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 352.8956641229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003012 -0.004366 -0.000826 Ang= -0.62 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) = -0.323331166272E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9991 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 0.000118009 -0.000517519 -0.000856513 2 6 0.000329435 -0.000109123 0.001687206 3 1 0.000014333 0.000244245 -0.000092423 4 1 -0.000172327 0.000097686 -0.000176189 5 6 -0.000458731 0.000483304 -0.000252121 6 1 -0.000061376 -0.000120701 -0.000147038 7 6 -0.000394010 -0.000038636 -0.000095804 8 1 -0.000155523 -0.000231017 0.000100124 9 6 0.000169156 0.000673397 -0.000893279 10 6 0.000375421 0.000880505 0.001697897 11 6 0.000200586 -0.001429331 -0.000224395 12 6 -0.000883365 0.000268062 -0.000300712 13 1 0.000198171 -0.000016956 -0.000013911 14 1 -0.000019542 0.000006857 -0.000040340 15 1 0.000282769 -0.000079929 0.000005872 16 1 0.000016228 -0.000111495 -0.000015287 17 16 0.001169910 -0.000257209 0.000176261 18 8 -0.000804069 0.000149547 -0.000137910 19 8 0.000074926 0.000108315 -0.000421438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697897 RMS 0.000522601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662851 RMS 0.000312733 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 22 23 DE= -8.08D-05 DEPred=-1.02D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.1610D-01 3.8400D-01 Trust test= 7.95D-01 RLast= 1.28D-01 DXMaxT set to 2.16D-01 ITU= 1 -1 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00250 0.00568 0.00976 0.01261 0.01351 Eigenvalues --- 0.01444 0.01774 0.01809 0.01978 0.03592 Eigenvalues --- 0.03992 0.04374 0.04558 0.04685 0.06564 Eigenvalues --- 0.06876 0.07599 0.08906 0.09968 0.10577 Eigenvalues --- 0.11544 0.14799 0.14977 0.15684 0.15999 Eigenvalues --- 0.16001 0.16064 0.16107 0.17698 0.17863 Eigenvalues --- 0.20512 0.22383 0.25047 0.26650 0.27123 Eigenvalues --- 0.30584 0.32105 0.35002 0.36303 0.36828 Eigenvalues --- 0.37059 0.37171 0.37231 0.37266 0.37402 Eigenvalues --- 0.38194 0.45624 0.51408 0.74077 0.83751 Eigenvalues --- 1.14065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.57241176D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68822 0.15212 0.15965 Iteration 1 RMS(Cart)= 0.00455501 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00003079 RMS(Int)= 0.00001609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53547 0.00107 0.00057 0.00079 0.00136 2.53683 R2 2.04606 0.00020 -0.00026 0.00087 0.00061 2.04668 R3 2.82164 0.00004 0.00097 -0.00143 -0.00045 2.82118 R4 2.03993 0.00001 -0.00037 0.00067 0.00029 2.04022 R5 2.86387 -0.00048 0.00012 -0.00142 -0.00131 2.86257 R6 2.08652 0.00019 0.00115 -0.00144 -0.00029 2.08623 R7 2.85185 0.00050 -0.00017 0.00135 0.00119 2.85304 R8 3.55101 0.00005 -0.00160 0.00291 0.00132 3.55233 R9 2.09469 -0.00004 0.00027 -0.00043 -0.00016 2.09453 R10 2.88607 -0.00037 -0.00145 0.00133 -0.00014 2.88593 R11 2.72747 0.00044 0.00147 -0.00031 0.00116 2.72864 R12 2.80102 0.00157 0.00135 0.00128 0.00263 2.80365 R13 2.52169 0.00166 0.00033 0.00040 0.00072 2.52241 R14 2.52087 -0.00071 0.00027 -0.00190 -0.00164 2.51924 R15 2.04170 0.00020 0.00018 0.00003 0.00022 2.04192 R16 2.04065 0.00007 -0.00023 0.00046 0.00023 2.04088 R17 2.04422 0.00012 0.00011 0.00020 0.00032 2.04454 R18 2.04288 -0.00003 -0.00020 0.00040 0.00019 2.04307 R19 2.75331 -0.00078 0.00079 -0.00176 -0.00097 2.75234 R20 3.21835 0.00012 -0.00199 -0.00004 -0.00203 3.21632 A1 2.18621 0.00000 0.00096 -0.00195 -0.00099 2.18522 A2 2.02623 -0.00003 -0.00022 0.00086 0.00065 2.02688 A3 2.07070 0.00004 -0.00074 0.00111 0.00037 2.07107 A4 2.19899 0.00003 0.00073 -0.00101 -0.00027 2.19872 A5 2.00711 0.00003 0.00000 -0.00041 -0.00042 2.00669 A6 2.07696 -0.00006 -0.00084 0.00136 0.00053 2.07749 A7 1.98998 -0.00006 -0.00054 0.00119 0.00065 1.99063 A8 1.92182 0.00000 -0.00077 0.00263 0.00187 1.92369 A9 1.82772 0.00012 0.00104 -0.00074 0.00030 1.82803 A10 1.97291 0.00004 -0.00015 0.00090 0.00074 1.97364 A11 1.92028 0.00002 0.00072 -0.00178 -0.00107 1.91921 A12 1.81751 -0.00012 -0.00014 -0.00278 -0.00292 1.81459 A13 2.00343 -0.00019 0.00051 -0.00076 -0.00025 2.00318 A14 1.89880 0.00016 -0.00028 -0.00014 -0.00043 1.89837 A15 1.86267 0.00008 -0.00004 0.00077 0.00074 1.86342 A16 1.99612 -0.00013 0.00049 -0.00078 -0.00028 1.99585 A17 1.80133 0.00025 -0.00026 0.00136 0.00110 1.80242 A18 1.89148 -0.00015 -0.00052 -0.00024 -0.00077 1.89071 A19 1.96180 -0.00032 -0.00024 0.00011 -0.00018 1.96162 A20 2.13945 0.00000 0.00169 -0.00074 0.00088 2.14032 A21 2.18171 0.00032 -0.00139 0.00099 -0.00047 2.18124 A22 1.96178 0.00003 0.00018 -0.00069 -0.00047 1.96131 A23 2.13115 -0.00045 0.00157 -0.00172 -0.00008 2.13107 A24 2.19019 0.00042 -0.00187 0.00240 0.00060 2.19079 A25 2.15354 0.00011 -0.00061 0.00103 0.00042 2.15396 A26 2.15728 0.00003 0.00017 0.00012 0.00029 2.15757 A27 1.97228 -0.00014 0.00044 -0.00124 -0.00080 1.97148 A28 2.15306 0.00006 -0.00062 0.00086 0.00024 2.15330 A29 2.15667 -0.00006 0.00008 0.00021 0.00030 2.15697 A30 1.97342 0.00001 0.00052 -0.00108 -0.00056 1.97286 A31 1.86877 0.00006 0.00066 -0.00094 -0.00028 1.86849 A32 1.69275 0.00009 0.00021 -0.00110 -0.00088 1.69187 A33 1.93547 0.00028 0.00110 0.00243 0.00353 1.93900 A34 2.03269 0.00012 0.00063 0.00141 0.00205 2.03474 D1 0.00431 -0.00009 -0.00183 0.00036 -0.00146 0.00286 D2 -3.11984 0.00019 0.00307 0.00445 0.00751 -3.11233 D3 -3.12759 -0.00020 -0.00258 -0.00291 -0.00547 -3.13306 D4 0.03144 0.00009 0.00232 0.00117 0.00350 0.03494 D5 3.12759 0.00001 -0.00209 0.00106 -0.00104 3.12655 D6 0.88874 0.00000 -0.00080 -0.00340 -0.00419 0.88456 D7 -1.05581 0.00008 -0.00082 -0.00096 -0.00178 -1.05760 D8 -0.00499 -0.00009 -0.00280 -0.00197 -0.00477 -0.00976 D9 -2.24383 -0.00010 -0.00150 -0.00643 -0.00792 -2.25175 D10 2.09480 -0.00001 -0.00152 -0.00399 -0.00551 2.08928 D11 3.09861 -0.00006 -0.00275 0.00027 -0.00248 3.09613 D12 -0.92286 -0.00026 -0.00190 -0.00154 -0.00344 -0.92630 D13 1.11460 -0.00032 -0.00268 -0.00148 -0.00416 1.11044 D14 -0.02685 0.00020 0.00175 0.00407 0.00583 -0.02102 D15 2.23486 0.00000 0.00259 0.00226 0.00487 2.23973 D16 -2.01086 -0.00005 0.00182 0.00232 0.00415 -2.00671 D17 -0.87480 0.00003 -0.00206 0.00730 0.00523 -0.86957 D18 2.28882 -0.00012 -0.00621 -0.00982 -0.01603 2.27279 D19 -3.12298 0.00008 -0.00057 0.00274 0.00217 -3.12080 D20 0.04064 -0.00008 -0.00472 -0.01438 -0.01909 0.02155 D21 1.07639 0.00010 -0.00127 0.00618 0.00491 1.08130 D22 -2.04318 -0.00005 -0.00541 -0.01094 -0.01636 -2.05953 D23 2.93817 0.00014 -0.00057 0.00270 0.00214 2.94031 D24 0.94107 -0.00021 -0.00203 0.00077 -0.00126 0.93981 D25 -1.19942 0.00016 -0.00018 0.00270 0.00251 -1.19691 D26 3.08665 -0.00019 -0.00165 0.00077 -0.00089 3.08577 D27 0.91978 0.00014 -0.00007 0.00122 0.00114 0.92093 D28 -1.07733 -0.00021 -0.00154 -0.00071 -0.00225 -1.07958 D29 0.87663 0.00014 -0.00093 0.00500 0.00407 0.88070 D30 -2.27727 0.00024 0.00503 0.00458 0.00960 -2.26767 D31 -3.14082 -0.00009 -0.00008 0.00320 0.00313 -3.13769 D32 -0.01153 0.00001 0.00588 0.00278 0.00866 -0.00287 D33 -1.14233 0.00004 -0.00046 0.00428 0.00383 -1.13850 D34 1.98695 0.00014 0.00551 0.00386 0.00936 1.99631 D35 -1.04101 -0.00001 -0.00166 0.00169 0.00004 -1.04097 D36 3.12430 0.00004 -0.00209 0.00153 -0.00057 3.12374 D37 1.00132 0.00014 -0.00227 0.00182 -0.00046 1.00086 D38 -0.00032 0.00002 0.00264 -0.00761 -0.00496 -0.00528 D39 -3.12911 -0.00008 -0.00356 -0.00713 -0.01071 -3.13982 D40 3.11862 0.00017 0.00693 0.00998 0.01691 3.13553 D41 -0.01018 0.00008 0.00073 0.01045 0.01117 0.00099 D42 3.12208 -0.00007 0.00360 -0.00024 0.00336 3.12544 D43 -0.00518 0.00005 0.00285 0.00758 0.01043 0.00525 D44 0.00535 -0.00024 -0.00109 -0.01955 -0.02064 -0.01530 D45 -3.12191 -0.00012 -0.00185 -0.01173 -0.01358 -3.13548 D46 -3.13706 0.00008 0.00046 0.00138 0.00184 -3.13522 D47 -0.00466 -0.00006 0.00009 -0.00071 -0.00063 -0.00528 D48 -0.00944 0.00019 0.00723 0.00087 0.00810 -0.00133 D49 3.12297 0.00005 0.00686 -0.00122 0.00564 3.12861 D50 0.05855 0.00009 0.00284 -0.00178 0.00105 0.05960 D51 -1.88415 -0.00009 0.00169 -0.00091 0.00078 -1.88338 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.016208 0.001800 NO RMS Displacement 0.004551 0.001200 NO Predicted change in Energy=-2.206088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974353 -0.913812 0.130084 2 6 0 -4.004845 -0.242365 1.292131 3 1 0 -4.892718 0.067653 1.822405 4 1 0 -4.844892 -1.231224 -0.430644 5 6 0 -2.619552 -1.241521 -0.404603 6 1 0 -2.634618 -1.806458 -1.352972 7 6 0 -2.646923 0.120269 1.857089 8 1 0 -2.676564 0.713640 2.792785 9 6 0 -1.782373 -1.901691 0.664366 10 6 0 -1.795584 -1.144851 1.940364 11 6 0 -1.114920 -3.038703 0.456022 12 6 0 -1.146251 -1.489885 3.052361 13 1 0 -0.533258 -2.377796 3.132450 14 1 0 -1.168639 -0.907679 3.963081 15 1 0 -0.500715 -3.514298 1.207102 16 1 0 -1.116362 -3.569155 -0.484715 17 16 0 -1.791593 0.426072 -0.664041 18 8 0 -0.381115 0.167650 -0.919164 19 8 0 -2.029952 1.021426 0.912524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342432 0.000000 3 H 2.161161 1.079639 0.000000 4 H 1.083054 2.156728 2.601077 0.000000 5 C 1.492906 2.407541 3.441044 2.225516 0.000000 6 H 2.188872 3.364592 4.323694 2.463106 1.103985 7 C 2.411211 1.514804 2.246679 3.448380 2.640165 8 H 3.379768 2.220414 2.504051 4.344495 3.748226 9 C 2.462953 2.843736 3.859225 3.320783 1.509765 10 C 2.842098 2.472958 3.328110 3.863602 2.487396 11 C 3.577395 4.107341 5.078209 4.238614 2.496889 12 C 4.107276 3.581379 4.239661 5.087059 3.766019 13 H 4.795683 4.471996 5.167332 5.709680 4.260808 14 H 4.750151 3.952301 4.404830 5.737973 4.614463 15 H 4.470867 4.794967 5.700760 5.173636 3.500369 16 H 3.949296 4.750584 5.728005 4.401225 2.771981 17 S 2.681486 3.028514 3.990972 3.481916 1.879812 18 O 3.896388 4.264898 5.280224 4.703276 2.694650 19 O 2.852727 2.375178 3.151665 3.847391 2.683911 6 7 8 9 10 6 H 0.000000 7 C 3.743917 0.000000 8 H 4.851799 1.108375 0.000000 9 C 2.192041 2.501671 3.488510 0.000000 10 C 3.462335 1.527168 2.226373 1.483628 0.000000 11 C 2.664652 3.780096 4.688205 1.334802 2.500650 12 C 4.660730 2.504653 2.695322 2.505345 1.333123 13 H 4.986095 3.512044 3.777050 2.806848 2.129481 14 H 5.587246 2.770777 2.504418 3.499464 2.130891 15 H 3.744895 4.270687 5.012402 2.130190 2.797971 16 H 2.483157 4.630174 5.614140 2.131758 3.495654 17 S 2.483850 2.679776 3.579876 2.680156 3.041503 18 O 3.027139 3.583812 4.398381 2.958591 3.449678 19 O 3.673557 1.443932 2.012019 2.944060 2.409178 11 12 13 14 15 11 C 0.000000 12 C 3.023374 0.000000 13 H 2.817515 1.081924 0.000000 14 H 4.104097 1.081146 1.804134 0.000000 15 H 1.080536 2.814240 2.235993 3.851754 0.000000 16 H 1.079985 4.103067 3.852691 5.183539 1.801187 17 S 3.703660 4.230721 4.884509 4.855638 4.549072 18 O 3.565151 4.371025 4.787276 5.060913 4.253475 19 O 4.186923 3.415628 4.326993 3.710688 4.795637 16 17 18 19 16 H 0.000000 17 S 4.055852 0.000000 18 O 3.833150 1.456475 0.000000 19 O 4.884706 1.702004 2.608194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353036 -0.983449 1.704689 2 6 0 -0.129837 -1.911150 0.863066 3 1 0 -0.277389 -2.956636 1.088475 4 1 0 0.661596 -1.167486 2.726416 5 6 0 0.455306 0.404633 1.164748 6 1 0 0.842043 1.142073 1.889593 7 6 0 -0.452839 -1.406389 -0.528162 8 1 0 -0.808388 -2.183984 -1.233447 9 6 0 -0.855202 0.819519 0.540385 10 6 0 -1.374876 -0.194774 -0.409510 11 6 0 -1.455723 1.976151 0.828956 12 6 0 -2.507264 -0.095365 -1.105954 13 1 0 -3.172470 0.755515 -1.042199 14 1 0 -2.850931 -0.850010 -1.799697 15 1 0 -2.385931 2.292116 0.379024 16 1 0 -1.054527 2.701913 1.520822 17 16 0 1.629681 0.264112 -0.296344 18 8 0 1.553196 1.520960 -1.028330 19 8 0 0.793742 -0.972754 -1.113770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577521 1.1196056 0.9695468 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 352.8414355295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001674 0.001164 0.001739 Ang= 0.31 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) = -0.323506293622E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9991 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 0.000048087 -0.000191405 -0.000264742 2 6 0.000174114 0.000044276 0.000467608 3 1 0.000093089 0.000003021 -0.000035796 4 1 -0.000007175 -0.000030653 -0.000019614 5 6 0.000300863 0.000701564 -0.000044289 6 1 -0.000087996 -0.000242031 -0.000090983 7 6 -0.000037173 -0.000246978 -0.000111877 8 1 -0.000074601 -0.000102799 0.000038362 9 6 -0.001216942 -0.000256258 0.000027664 10 6 0.000093845 0.000833494 0.000034195 11 6 0.000563838 -0.000450974 -0.000436215 12 6 -0.000072036 0.000030589 0.000425664 13 1 0.000089875 -0.000039938 0.000018096 14 1 -0.000011502 -0.000003832 -0.000053053 15 1 0.000082600 -0.000070569 0.000045846 16 1 -0.000022518 -0.000010118 0.000029158 17 16 0.000601581 -0.000240699 0.000054192 18 8 -0.000440542 0.000075908 -0.000085584 19 8 -0.000077406 0.000197400 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216942 RMS 0.000295500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821243 RMS 0.000150527 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 22 23 24 DE= -1.75D-05 DEPred=-2.21D-05 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 3.6344D-01 1.6588D-01 Trust test= 7.94D-01 RLast= 5.53D-02 DXMaxT set to 2.16D-01 ITU= 1 1 -1 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00296 0.00849 0.01067 0.01215 0.01368 Eigenvalues --- 0.01454 0.01710 0.01933 0.02011 0.03618 Eigenvalues --- 0.04201 0.04351 0.04569 0.04597 0.06564 Eigenvalues --- 0.06945 0.07603 0.08934 0.09821 0.10264 Eigenvalues --- 0.11593 0.14696 0.14876 0.15673 0.15999 Eigenvalues --- 0.16003 0.16063 0.16099 0.17703 0.17842 Eigenvalues --- 0.20528 0.23344 0.24893 0.26644 0.27099 Eigenvalues --- 0.29983 0.32223 0.34545 0.36477 0.36907 Eigenvalues --- 0.37080 0.37171 0.37231 0.37257 0.37485 Eigenvalues --- 0.38402 0.43358 0.50595 0.70171 0.75083 Eigenvalues --- 1.13565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-5.06138018D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81692 0.17380 0.00213 0.00716 Iteration 1 RMS(Cart)= 0.00752628 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00005264 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53683 0.00026 -0.00023 0.00138 0.00115 2.53798 R2 2.04668 0.00002 -0.00012 0.00086 0.00074 2.04741 R3 2.82118 -0.00011 0.00012 -0.00153 -0.00141 2.81978 R4 2.04022 -0.00009 -0.00007 0.00044 0.00037 2.04059 R5 2.86257 -0.00026 0.00024 -0.00155 -0.00132 2.86125 R6 2.08623 0.00020 0.00010 -0.00105 -0.00096 2.08527 R7 2.85304 -0.00001 -0.00022 0.00129 0.00109 2.85413 R8 3.55233 -0.00005 -0.00031 0.00236 0.00206 3.55438 R9 2.09453 -0.00002 0.00004 -0.00057 -0.00053 2.09399 R10 2.88593 -0.00032 -0.00003 0.00005 0.00002 2.88595 R11 2.72864 0.00014 -0.00016 0.00055 0.00039 2.72903 R12 2.80365 0.00065 -0.00042 0.00323 0.00282 2.80647 R13 2.52241 0.00082 -0.00012 0.00204 0.00192 2.52433 R14 2.51924 0.00033 0.00030 -0.00155 -0.00124 2.51800 R15 2.04192 0.00011 -0.00003 0.00012 0.00009 2.04201 R16 2.04088 -0.00002 -0.00005 0.00029 0.00024 2.04111 R17 2.04454 0.00009 -0.00005 0.00023 0.00017 2.04471 R18 2.04307 -0.00005 -0.00004 0.00019 0.00014 2.04321 R19 2.75234 -0.00043 0.00021 -0.00202 -0.00182 2.75052 R20 3.21632 0.00013 0.00030 0.00000 0.00030 3.21662 A1 2.18522 0.00003 0.00022 -0.00158 -0.00136 2.18386 A2 2.02688 -0.00002 -0.00012 0.00031 0.00019 2.02706 A3 2.07107 -0.00001 -0.00010 0.00127 0.00118 2.07225 A4 2.19872 0.00000 0.00008 -0.00123 -0.00115 2.19757 A5 2.00669 0.00005 0.00008 0.00013 0.00020 2.00689 A6 2.07749 -0.00006 -0.00013 0.00089 0.00076 2.07825 A7 1.99063 -0.00004 -0.00014 0.00079 0.00066 1.99129 A8 1.92369 -0.00009 -0.00037 0.00025 -0.00011 1.92357 A9 1.82803 0.00007 -0.00002 -0.00070 -0.00072 1.82730 A10 1.97364 -0.00004 -0.00014 0.00007 -0.00008 1.97357 A11 1.91921 0.00005 0.00022 -0.00026 -0.00004 1.91917 A12 1.81459 0.00007 0.00053 -0.00033 0.00021 1.81480 A13 2.00318 -0.00004 0.00007 -0.00148 -0.00141 2.00177 A14 1.89837 0.00000 0.00006 -0.00023 -0.00017 1.89820 A15 1.86342 0.00003 -0.00014 0.00166 0.00152 1.86494 A16 1.99585 -0.00006 0.00007 -0.00154 -0.00148 1.99437 A17 1.80242 0.00004 -0.00021 0.00262 0.00240 1.80482 A18 1.89071 0.00005 0.00013 -0.00059 -0.00046 1.89025 A19 1.96162 -0.00012 0.00002 -0.00022 -0.00022 1.96140 A20 2.14032 -0.00016 -0.00010 -0.00041 -0.00060 2.13973 A21 2.18124 0.00027 0.00004 0.00062 0.00057 2.18182 A22 1.96131 -0.00001 0.00009 -0.00063 -0.00053 1.96078 A23 2.13107 -0.00026 0.00007 -0.00144 -0.00140 2.12967 A24 2.19079 0.00027 -0.00017 0.00215 0.00195 2.19273 A25 2.15396 0.00005 -0.00010 0.00059 0.00050 2.15445 A26 2.15757 -0.00002 -0.00005 0.00015 0.00010 2.15767 A27 1.97148 -0.00003 0.00016 -0.00071 -0.00054 1.97094 A28 2.15330 0.00006 -0.00007 0.00040 0.00033 2.15363 A29 2.15697 -0.00006 -0.00005 0.00002 -0.00004 2.15694 A30 1.97286 0.00000 0.00012 -0.00047 -0.00035 1.97251 A31 1.86849 0.00004 0.00007 -0.00084 -0.00077 1.86771 A32 1.69187 0.00003 0.00017 0.00004 0.00020 1.69208 A33 1.93900 0.00014 -0.00061 0.00395 0.00334 1.94235 A34 2.03474 -0.00003 -0.00035 0.00012 -0.00023 2.03451 D1 0.00286 -0.00003 0.00020 -0.00184 -0.00164 0.00122 D2 -3.11233 0.00004 -0.00125 0.00715 0.00590 -3.10643 D3 -3.13306 -0.00004 0.00089 -0.00318 -0.00228 -3.13534 D4 0.03494 0.00002 -0.00056 0.00581 0.00525 0.04019 D5 3.12655 -0.00006 0.00012 -0.00277 -0.00265 3.12390 D6 0.88456 0.00010 0.00074 -0.00373 -0.00298 0.88157 D7 -1.05760 0.00003 0.00030 -0.00311 -0.00282 -1.06041 D8 -0.00976 -0.00007 0.00076 -0.00400 -0.00324 -0.01300 D9 -2.25175 0.00009 0.00138 -0.00497 -0.00358 -2.25533 D10 2.08928 0.00002 0.00094 -0.00435 -0.00341 2.08587 D11 3.09613 -0.00002 0.00035 -0.00079 -0.00044 3.09569 D12 -0.92630 -0.00014 0.00055 -0.00433 -0.00378 -0.93008 D13 1.11044 -0.00007 0.00066 -0.00426 -0.00360 1.10685 D14 -0.02102 0.00004 -0.00100 0.00756 0.00657 -0.01445 D15 2.23973 -0.00008 -0.00080 0.00403 0.00324 2.24297 D16 -2.00671 -0.00001 -0.00069 0.00410 0.00341 -2.00329 D17 -0.86957 -0.00015 -0.00101 -0.00099 -0.00200 -0.87157 D18 2.27279 0.00002 0.00279 0.01721 0.01999 2.29278 D19 -3.12080 0.00001 -0.00040 -0.00234 -0.00273 -3.12353 D20 0.02155 0.00018 0.00340 0.01587 0.01926 0.04081 D21 1.08130 -0.00008 -0.00092 -0.00185 -0.00277 1.07853 D22 -2.05953 0.00010 0.00287 0.01635 0.01922 -2.04031 D23 2.94031 0.00007 -0.00041 0.00336 0.00295 2.94327 D24 0.93981 -0.00010 0.00016 -0.00069 -0.00053 0.93927 D25 -1.19691 0.00010 -0.00046 0.00374 0.00328 -1.19363 D26 3.08577 -0.00008 0.00011 -0.00031 -0.00021 3.08556 D27 0.92093 0.00012 -0.00021 0.00350 0.00328 0.92421 D28 -1.07958 -0.00006 0.00036 -0.00055 -0.00020 -1.07978 D29 0.88070 -0.00001 -0.00075 -0.00112 -0.00186 0.87884 D30 -2.26767 0.00007 -0.00173 0.01015 0.00841 -2.25926 D31 -3.13769 -0.00012 -0.00055 -0.00460 -0.00515 3.14035 D32 -0.00287 -0.00004 -0.00153 0.00667 0.00513 0.00225 D33 -1.13850 -0.00007 -0.00069 -0.00263 -0.00332 -1.14182 D34 1.99631 0.00001 -0.00167 0.00864 0.00695 2.00327 D35 -1.04097 -0.00002 -0.00006 0.00032 0.00026 -1.04071 D36 3.12374 -0.00001 0.00003 -0.00005 -0.00002 3.12372 D37 1.00086 0.00002 0.00000 0.00062 0.00063 1.00148 D38 -0.00528 0.00013 0.00097 0.00278 0.00375 -0.00153 D39 -3.13982 0.00005 0.00199 -0.00893 -0.00695 3.13642 D40 3.13553 -0.00004 -0.00293 -0.01592 -0.01886 3.11667 D41 0.00099 -0.00012 -0.00191 -0.02764 -0.02957 -0.02857 D42 3.12544 -0.00011 -0.00056 -0.01931 -0.01987 3.10557 D43 0.00525 -0.00012 -0.00189 -0.02157 -0.02347 -0.01822 D44 -0.01530 0.00008 0.00372 0.00123 0.00496 -0.01034 D45 -3.13548 0.00007 0.00239 -0.00103 0.00136 -3.13413 D46 -3.13522 0.00000 -0.00024 -0.00389 -0.00413 -3.13935 D47 -0.00528 -0.00005 0.00025 -0.00968 -0.00943 -0.01472 D48 -0.00133 0.00008 -0.00136 0.00891 0.00755 0.00622 D49 3.12861 0.00004 -0.00087 0.00311 0.00225 3.13086 D50 0.05960 0.00008 -0.00010 0.00090 0.00080 0.06040 D51 -1.88338 -0.00002 -0.00009 0.00071 0.00062 -1.88276 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.041889 0.001800 NO RMS Displacement 0.007524 0.001200 NO Predicted change in Energy=-1.336083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976040 -0.911613 0.131289 2 6 0 -4.003793 -0.241305 1.294767 3 1 0 -4.891238 0.073186 1.823521 4 1 0 -4.849052 -1.223446 -0.429481 5 6 0 -2.623394 -1.244521 -0.403561 6 1 0 -2.640277 -1.810143 -1.350900 7 6 0 -2.645300 0.120789 1.856823 8 1 0 -2.674512 0.713190 2.792813 9 6 0 -1.787602 -1.906351 0.666279 10 6 0 -1.795512 -1.145288 1.941544 11 6 0 -1.106053 -3.034981 0.451588 12 6 0 -1.153655 -1.492079 3.056542 13 1 0 -0.544418 -2.382314 3.140634 14 1 0 -1.174712 -0.906813 3.965421 15 1 0 -0.478548 -3.502595 1.196730 16 1 0 -1.111168 -3.567210 -0.488277 17 16 0 -1.790415 0.421455 -0.665200 18 8 0 -0.382718 0.157651 -0.924658 19 8 0 -2.026820 1.019658 0.910749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343042 0.000000 3 H 2.161264 1.079835 0.000000 4 H 1.083445 2.156872 2.599818 0.000000 5 C 1.492161 2.407542 3.440837 2.225908 0.000000 6 H 2.188265 3.364518 4.323274 2.464124 1.103479 7 C 2.411263 1.514107 2.246688 3.448286 2.640811 8 H 3.379004 2.218601 2.502600 4.343082 3.748606 9 C 2.462718 2.842337 3.858799 3.322578 1.510339 10 C 2.843647 2.472248 3.328983 3.866778 2.488926 11 C 3.584426 4.112477 5.086307 4.250644 2.497869 12 C 4.106081 3.576532 4.235555 5.087286 3.767457 13 H 4.795326 4.467485 5.163246 5.711267 4.263570 14 H 4.748477 3.947024 4.400080 5.737264 4.615271 15 H 4.481161 4.803433 5.714097 5.190412 3.501456 16 H 3.955193 4.754804 5.734616 4.412308 2.772884 17 S 2.681123 3.029812 3.991256 3.480880 1.880900 18 O 3.894908 4.265817 5.280754 4.701145 2.694115 19 O 2.852512 2.376114 3.151801 3.846132 2.685110 6 7 8 9 10 6 H 0.000000 7 C 3.744063 0.000000 8 H 4.851674 1.108093 0.000000 9 C 2.192105 2.502467 3.488660 0.000000 10 C 3.463502 1.527177 2.225138 1.485119 0.000000 11 C 2.665152 3.781911 4.689369 1.335816 2.503250 12 C 4.662270 2.503134 2.691797 2.507363 1.332466 13 H 4.989377 3.511040 3.773648 2.809711 2.129151 14 H 5.588127 2.768535 2.499764 3.501293 2.130339 15 H 3.745382 4.273108 5.014237 2.131430 2.801077 16 H 2.483863 4.631888 5.615284 2.132842 3.498294 17 S 2.484448 2.679893 3.581144 2.681702 3.041352 18 O 3.024974 3.585704 4.402333 2.960554 3.450905 19 O 3.674121 1.444139 2.013850 2.945933 2.408948 11 12 13 14 15 11 C 0.000000 12 C 3.027969 0.000000 13 H 2.823540 1.082016 0.000000 14 H 4.108629 1.081222 1.804064 0.000000 15 H 1.080584 2.820787 2.244578 3.858546 0.000000 16 H 1.080111 4.107762 3.859297 5.188176 1.801008 17 S 3.696283 4.233018 4.888558 4.856546 4.537173 18 O 3.551079 4.377888 4.796266 5.066874 4.231651 19 O 4.183149 3.416968 4.329355 3.710580 4.788497 16 17 18 19 16 H 0.000000 17 S 4.049953 0.000000 18 O 3.820426 1.455514 0.000000 19 O 4.882115 1.702161 2.610526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352461 -0.989650 1.701947 2 6 0 -0.142074 -1.912062 0.860310 3 1 0 -0.292849 -2.957630 1.084135 4 1 0 0.666536 -1.180354 2.721183 5 6 0 0.460537 0.398718 1.165946 6 1 0 0.854017 1.131988 1.890621 7 6 0 -0.463787 -1.403176 -0.528955 8 1 0 -0.828270 -2.177592 -1.232731 9 6 0 -0.850385 0.822742 0.547228 10 6 0 -1.377909 -0.185928 -0.406649 11 6 0 -1.432224 1.992646 0.825068 12 6 0 -2.514574 -0.084023 -1.094453 13 1 0 -3.177434 0.768471 -1.026422 14 1 0 -2.862876 -0.835999 -1.788902 15 1 0 -2.352908 2.323639 0.366322 16 1 0 -1.024886 2.713443 1.518729 17 16 0 1.629519 0.254444 -0.300495 18 8 0 1.560453 1.514519 -1.025727 19 8 0 0.783807 -0.976104 -1.117731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570472 1.1209511 0.9685915 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 352.8146111150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000317 -0.001395 0.003407 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) = -0.323435983634E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9991 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 -0.000481895 0.000086112 0.000384272 2 6 -0.000161386 0.000258056 -0.000654671 3 1 0.000203618 -0.000155837 0.000040678 4 1 0.000176373 -0.000094385 0.000090335 5 6 0.000249265 0.000332656 0.000690756 6 1 -0.000074488 -0.000336332 -0.000272018 7 6 0.000364821 -0.000452906 -0.000032536 8 1 0.000046434 0.000204034 0.000034289 9 6 0.001053536 0.000335492 -0.000309707 10 6 -0.001264059 -0.000176281 -0.001138933 11 6 -0.000602947 0.000407564 0.000072608 12 6 0.000813416 -0.000148548 0.000750908 13 1 -0.000002680 -0.000067889 0.000034548 14 1 -0.000069725 -0.000067570 -0.000019810 15 1 -0.000167087 -0.000067971 0.000121276 16 1 0.000077364 0.000199869 0.000043282 17 16 -0.000274966 -0.000324734 0.000270524 18 8 0.000316721 0.000013956 -0.000098443 19 8 -0.000202316 0.000054713 -0.000007359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264059 RMS 0.000392854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071554 RMS 0.000191325 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 22 23 24 25 DE= 7.03D-06 DEPred=-1.34D-05 R=-5.26D-01 Trust test=-5.26D-01 RLast= 6.40D-02 DXMaxT set to 1.08D-01 ITU= -1 1 1 -1 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00377 0.00986 0.01148 0.01224 0.01396 Eigenvalues --- 0.01544 0.01791 0.01914 0.02205 0.03624 Eigenvalues --- 0.04074 0.04290 0.04522 0.04600 0.06517 Eigenvalues --- 0.06867 0.07602 0.08899 0.09815 0.10431 Eigenvalues --- 0.11687 0.13867 0.14880 0.15681 0.15999 Eigenvalues --- 0.16007 0.16062 0.16088 0.17578 0.17722 Eigenvalues --- 0.20564 0.23323 0.24887 0.26579 0.26971 Eigenvalues --- 0.30782 0.32090 0.34619 0.36421 0.36890 Eigenvalues --- 0.37079 0.37177 0.37231 0.37249 0.37436 Eigenvalues --- 0.38411 0.42246 0.51217 0.68145 0.78942 Eigenvalues --- 1.12973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.93011800D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38197 0.47982 0.07909 0.02375 0.03537 Iteration 1 RMS(Cart)= 0.00477753 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53798 -0.00046 -0.00078 0.00017 -0.00060 2.53738 R2 2.04741 -0.00016 -0.00060 0.00010 -0.00050 2.04692 R3 2.81978 0.00017 0.00113 -0.00024 0.00089 2.82067 R4 2.04059 -0.00019 -0.00035 -0.00014 -0.00049 2.04010 R5 2.86125 0.00005 0.00101 -0.00083 0.00018 2.86143 R6 2.08527 0.00041 0.00087 0.00032 0.00118 2.08646 R7 2.85413 -0.00045 -0.00086 -0.00022 -0.00109 2.85304 R8 3.55438 -0.00027 -0.00179 -0.00048 -0.00227 3.55211 R9 2.09399 0.00014 0.00040 -0.00008 0.00032 2.09431 R10 2.88595 -0.00016 -0.00029 -0.00062 -0.00092 2.88503 R11 2.72903 -0.00012 -0.00010 0.00027 0.00017 2.72920 R12 2.80647 -0.00058 -0.00181 -0.00012 -0.00193 2.80454 R13 2.52433 -0.00085 -0.00123 0.00067 -0.00055 2.52378 R14 2.51800 0.00107 0.00104 0.00088 0.00192 2.51991 R15 2.04201 0.00002 -0.00005 0.00020 0.00015 2.04216 R16 2.04111 -0.00014 -0.00023 -0.00008 -0.00031 2.04081 R17 2.04471 0.00006 -0.00013 0.00023 0.00010 2.04481 R18 2.04321 -0.00005 -0.00016 -0.00007 -0.00023 2.04298 R19 2.75052 0.00032 0.00142 -0.00047 0.00095 2.75147 R20 3.21662 -0.00010 -0.00031 -0.00052 -0.00082 3.21580 A1 2.18386 0.00014 0.00117 -0.00003 0.00114 2.18500 A2 2.02706 -0.00011 -0.00024 -0.00020 -0.00045 2.02661 A3 2.07225 -0.00003 -0.00093 0.00023 -0.00070 2.07155 A4 2.19757 0.00006 0.00090 0.00007 0.00097 2.19854 A5 2.00689 0.00004 -0.00006 -0.00017 -0.00023 2.00666 A6 2.07825 -0.00010 -0.00072 0.00014 -0.00058 2.07766 A7 1.99129 -0.00007 -0.00060 -0.00061 -0.00121 1.99008 A8 1.92357 0.00003 -0.00034 -0.00030 -0.00064 1.92293 A9 1.82730 0.00009 0.00061 0.00090 0.00151 1.82881 A10 1.97357 -0.00005 -0.00008 -0.00076 -0.00084 1.97273 A11 1.91917 0.00006 0.00032 0.00107 0.00139 1.92055 A12 1.81480 -0.00003 0.00024 -0.00008 0.00016 1.81496 A13 2.00177 -0.00001 0.00102 -0.00064 0.00038 2.00215 A14 1.89820 -0.00003 0.00009 -0.00031 -0.00023 1.89798 A15 1.86494 -0.00001 -0.00105 0.00020 -0.00085 1.86408 A16 1.99437 0.00009 0.00105 -0.00035 0.00070 1.99507 A17 1.80482 -0.00009 -0.00169 0.00064 -0.00105 1.80377 A18 1.89025 0.00005 0.00030 0.00066 0.00096 1.89121 A19 1.96140 0.00011 0.00011 -0.00020 -0.00008 1.96131 A20 2.13973 -0.00005 0.00058 -0.00041 0.00020 2.13992 A21 2.18182 -0.00005 -0.00056 0.00062 0.00008 2.18189 A22 1.96078 -0.00001 0.00043 -0.00011 0.00032 1.96110 A23 2.12967 0.00016 0.00119 -0.00064 0.00056 2.13023 A24 2.19273 -0.00015 -0.00165 0.00075 -0.00089 2.19185 A25 2.15445 -0.00004 -0.00049 0.00020 -0.00028 2.15417 A26 2.15767 -0.00005 -0.00007 -0.00017 -0.00023 2.15744 A27 1.97094 0.00010 0.00054 -0.00004 0.00050 1.97144 A28 2.15363 0.00003 -0.00036 0.00029 -0.00007 2.15356 A29 2.15694 -0.00002 0.00000 -0.00024 -0.00024 2.15669 A30 1.97251 -0.00001 0.00040 -0.00005 0.00035 1.97286 A31 1.86771 0.00013 0.00065 0.00009 0.00073 1.86845 A32 1.69208 -0.00003 0.00004 -0.00020 -0.00015 1.69193 A33 1.94235 0.00000 -0.00233 0.00203 -0.00030 1.94205 A34 2.03451 -0.00009 -0.00001 -0.00004 -0.00004 2.03447 D1 0.00122 0.00002 0.00084 0.00003 0.00087 0.00209 D2 -3.10643 -0.00015 -0.00404 -0.00127 -0.00531 -3.11174 D3 -3.13534 0.00006 0.00161 0.00099 0.00260 -3.13274 D4 0.04019 -0.00012 -0.00327 -0.00031 -0.00358 0.03661 D5 3.12390 -0.00006 0.00136 -0.00113 0.00023 3.12413 D6 0.88157 0.00005 0.00226 0.00067 0.00293 0.88450 D7 -1.06041 0.00002 0.00183 0.00044 0.00227 -1.05814 D8 -0.01300 -0.00003 0.00207 -0.00024 0.00184 -0.01116 D9 -2.25533 0.00007 0.00297 0.00157 0.00453 -2.25080 D10 2.08587 0.00005 0.00254 0.00134 0.00387 2.08975 D11 3.09569 0.00003 0.00005 0.00067 0.00073 3.09642 D12 -0.93008 0.00012 0.00241 -0.00061 0.00180 -0.92828 D13 1.10685 0.00015 0.00225 0.00011 0.00236 1.10920 D14 -0.01445 -0.00013 -0.00450 -0.00053 -0.00503 -0.01947 D15 2.24297 -0.00005 -0.00214 -0.00181 -0.00395 2.23902 D16 -2.00329 -0.00001 -0.00230 -0.00110 -0.00340 -2.00669 D17 -0.87157 0.00005 0.00015 -0.00002 0.00012 -0.87145 D18 2.29278 -0.00015 -0.01124 -0.00055 -0.01178 2.28100 D19 -3.12353 0.00017 0.00131 0.00168 0.00299 -3.12054 D20 0.04081 -0.00003 -0.01007 0.00116 -0.00891 0.03190 D21 1.07853 0.00015 0.00082 0.00084 0.00166 1.08019 D22 -2.04031 -0.00006 -0.01056 0.00032 -0.01024 -2.05055 D23 2.94327 0.00004 -0.00223 0.00134 -0.00089 2.94237 D24 0.93927 0.00002 0.00009 -0.00081 -0.00071 0.93856 D25 -1.19363 0.00004 -0.00240 0.00173 -0.00067 -1.19430 D26 3.08556 0.00001 -0.00008 -0.00041 -0.00049 3.08507 D27 0.92421 -0.00001 -0.00220 0.00134 -0.00086 0.92335 D28 -1.07978 -0.00004 0.00013 -0.00081 -0.00068 -1.08046 D29 0.87884 0.00008 0.00046 0.00124 0.00170 0.88053 D30 -2.25926 -0.00003 -0.00583 0.00057 -0.00526 -2.26452 D31 3.14035 0.00011 0.00279 -0.00020 0.00258 -3.14025 D32 0.00225 0.00000 -0.00351 -0.00087 -0.00437 -0.00212 D33 -1.14182 0.00008 0.00149 0.00082 0.00231 -1.13951 D34 2.00327 -0.00002 -0.00480 0.00015 -0.00465 1.99862 D35 -1.04071 -0.00010 -0.00049 -0.00091 -0.00140 -1.04210 D36 3.12372 -0.00004 -0.00032 -0.00059 -0.00091 3.12281 D37 1.00148 -0.00012 -0.00078 -0.00084 -0.00162 0.99986 D38 -0.00153 -0.00014 -0.00117 -0.00076 -0.00193 -0.00346 D39 3.13642 -0.00003 0.00539 -0.00006 0.00533 -3.14144 D40 3.11667 0.00007 0.01054 -0.00024 0.01031 3.12697 D41 -0.02857 0.00018 0.01710 0.00046 0.01756 -0.01101 D42 3.10557 0.00029 0.01239 0.00182 0.01420 3.11977 D43 -0.01822 0.00025 0.01346 0.00211 0.01557 -0.00265 D44 -0.01034 0.00006 -0.00047 0.00124 0.00077 -0.00957 D45 -3.13413 0.00001 0.00060 0.00154 0.00214 -3.13199 D46 -3.13935 0.00002 0.00256 -0.00014 0.00241 -3.13694 D47 -0.01472 0.00013 0.00621 -0.00001 0.00619 -0.00852 D48 0.00622 -0.00010 -0.00460 -0.00090 -0.00550 0.00071 D49 3.13086 0.00001 -0.00095 -0.00077 -0.00172 3.12913 D50 0.06040 0.00005 -0.00008 0.00098 0.00089 0.06129 D51 -1.88276 -0.00008 -0.00016 0.00040 0.00024 -1.88252 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.029419 0.001800 NO RMS Displacement 0.004779 0.001200 NO Predicted change in Energy=-1.465764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974871 -0.912851 0.130690 2 6 0 -4.004109 -0.241817 1.293343 3 1 0 -4.891461 0.068757 1.824032 4 1 0 -4.846261 -1.229600 -0.429342 5 6 0 -2.620758 -1.241831 -0.404197 6 1 0 -2.637211 -1.808409 -1.351703 7 6 0 -2.646101 0.120564 1.856642 8 1 0 -2.675849 0.713165 2.792689 9 6 0 -1.785102 -1.903385 0.665109 10 6 0 -1.796210 -1.144904 1.940698 11 6 0 -1.111565 -3.037055 0.453534 12 6 0 -1.149416 -1.490309 3.054486 13 1 0 -0.538199 -2.379417 3.136779 14 1 0 -1.171378 -0.906353 3.964039 15 1 0 -0.494116 -3.511348 1.202962 16 1 0 -1.112752 -3.566346 -0.487816 17 16 0 -1.790042 0.424162 -0.664267 18 8 0 -0.381071 0.163099 -0.922382 19 8 0 -2.028753 1.021152 0.911327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342722 0.000000 3 H 2.161272 1.079574 0.000000 4 H 1.083183 2.156983 2.601051 0.000000 5 C 1.492633 2.407349 3.440746 2.225678 0.000000 6 H 2.188343 3.364355 4.323272 2.462858 1.104105 7 C 2.410910 1.514203 2.246194 3.448096 2.639727 8 H 3.378998 2.219077 2.502498 4.343559 3.747683 9 C 2.462082 2.842442 3.857708 3.320015 1.509765 10 C 2.841926 2.471731 3.326735 3.863557 2.487531 11 C 3.579804 4.109191 5.080546 4.241971 2.497238 12 C 4.106731 3.579055 4.236462 5.086422 3.766840 13 H 4.795634 4.469914 5.164083 5.709527 4.262589 14 H 4.749124 3.949506 4.401078 5.736815 4.614622 15 H 4.474104 4.797713 5.704342 5.178026 3.500896 16 H 3.951622 4.752365 5.730380 4.404871 2.772083 17 S 2.681984 3.029497 3.992085 3.482900 1.879697 18 O 3.896412 4.266122 5.281601 4.703256 2.694168 19 O 2.852566 2.375512 3.152012 3.847288 2.683685 6 7 8 9 10 6 H 0.000000 7 C 3.743594 0.000000 8 H 4.851372 1.108262 0.000000 9 C 2.191493 2.501487 3.488031 0.000000 10 C 3.462286 1.526693 2.225326 1.484097 0.000000 11 C 2.663841 3.780750 4.688580 1.335524 2.502125 12 C 4.661462 2.503958 2.693294 2.506761 1.333480 13 H 4.987822 3.511681 3.775183 2.809008 2.130076 14 H 5.587440 2.769564 2.501665 3.500524 2.131016 15 H 3.744218 4.271899 5.013352 2.131074 2.799957 16 H 2.482059 4.630437 5.614196 2.132307 3.496881 17 S 2.484882 2.679550 3.580324 2.680437 3.041028 18 O 3.026769 3.585408 4.401174 2.960032 3.451191 19 O 3.673954 1.444229 2.013234 2.944979 2.409457 11 12 13 14 15 11 C 0.000000 12 C 3.026353 0.000000 13 H 2.821531 1.082068 0.000000 14 H 4.106960 1.081098 1.804216 0.000000 15 H 1.080666 2.818184 2.241174 3.855935 0.000000 16 H 1.079949 4.105994 3.857020 5.186330 1.801240 17 S 3.699978 4.231397 4.886217 4.855330 4.544690 18 O 3.559179 4.374882 4.792271 5.064131 4.246343 19 O 4.185673 3.416694 4.328771 3.710716 4.794134 16 17 18 19 16 H 0.000000 17 S 4.051421 0.000000 18 O 3.825306 1.456014 0.000000 19 O 4.882806 1.701727 2.610288 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350119 -0.986474 1.703813 2 6 0 -0.138765 -1.911219 0.861945 3 1 0 -0.291189 -2.956043 1.086870 4 1 0 0.658587 -1.173036 2.725247 5 6 0 0.458050 0.401234 1.164766 6 1 0 0.847373 1.136415 1.890703 7 6 0 -0.459375 -1.404245 -0.528377 8 1 0 -0.820014 -2.180128 -1.232784 9 6 0 -0.851971 0.821763 0.543162 10 6 0 -1.376166 -0.189389 -0.408329 11 6 0 -1.442538 1.985498 0.827023 12 6 0 -2.510080 -0.087153 -1.102559 13 1 0 -3.173443 0.765240 -1.037376 14 1 0 -2.856010 -0.840333 -1.796696 15 1 0 -2.369747 2.308268 0.375423 16 1 0 -1.036079 2.709355 1.517755 17 16 0 1.629781 0.257787 -0.298016 18 8 0 1.559557 1.516545 -1.026423 19 8 0 0.788991 -0.975849 -1.114771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574182 1.1202083 0.9691110 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 352.8309332245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000216 0.001007 -0.001197 Ang= 0.18 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) = -0.323582862318E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9991 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 -0.000187264 -0.000025860 0.000048361 2 6 -0.000123737 -0.000004937 -0.000104261 3 1 0.000053335 -0.000011259 -0.000014152 4 1 0.000059689 -0.000002372 0.000008614 5 6 0.000128957 0.000245622 0.000058744 6 1 -0.000039704 -0.000111732 -0.000131811 7 6 0.000102240 -0.000032536 0.000036507 8 1 0.000014076 0.000086369 0.000028474 9 6 0.000127988 -0.000397834 -0.000077978 10 6 0.000162591 0.000044537 0.000262173 11 6 -0.000117084 0.000187053 -0.000031719 12 6 -0.000087506 0.000039963 -0.000106109 13 1 -0.000002371 0.000024061 -0.000019247 14 1 -0.000025534 -0.000013013 -0.000036330 15 1 -0.000012221 0.000012229 0.000008503 16 1 -0.000010162 0.000034009 0.000025550 17 16 0.000146058 -0.000114658 -0.000103291 18 8 -0.000096346 0.000016664 -0.000010482 19 8 -0.000093006 0.000023694 0.000158454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397834 RMS 0.000106530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268737 RMS 0.000050744 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 22 23 24 25 26 DE= -1.47D-05 DEPred=-1.47D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 1.8172D-01 1.2000D-01 Trust test= 1.00D+00 RLast= 4.00D-02 DXMaxT set to 1.20D-01 ITU= 1 -1 1 1 -1 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00381 0.00977 0.01153 0.01368 0.01451 Eigenvalues --- 0.01625 0.01837 0.01970 0.02268 0.03620 Eigenvalues --- 0.04105 0.04324 0.04570 0.04655 0.06510 Eigenvalues --- 0.06938 0.07607 0.08931 0.09799 0.10486 Eigenvalues --- 0.11414 0.14818 0.14850 0.15692 0.15999 Eigenvalues --- 0.16007 0.16062 0.16089 0.17700 0.18012 Eigenvalues --- 0.20593 0.24772 0.25289 0.26798 0.27198 Eigenvalues --- 0.30805 0.32709 0.35314 0.36513 0.36913 Eigenvalues --- 0.37089 0.37177 0.37219 0.37237 0.37397 Eigenvalues --- 0.38807 0.40783 0.51172 0.70148 0.77730 Eigenvalues --- 1.13576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.97286170D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87174 0.03637 0.06216 0.01762 0.01211 Iteration 1 RMS(Cart)= 0.00042861 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53738 -0.00003 -0.00006 0.00002 -0.00004 2.53734 R2 2.04692 -0.00005 -0.00003 -0.00012 -0.00015 2.04677 R3 2.82067 0.00009 0.00005 0.00035 0.00039 2.82106 R4 2.04010 -0.00005 0.00002 -0.00020 -0.00018 2.03992 R5 2.86143 0.00012 0.00015 0.00029 0.00044 2.86187 R6 2.08646 0.00017 -0.00003 0.00056 0.00053 2.08698 R7 2.85304 0.00006 -0.00001 0.00028 0.00028 2.85332 R8 3.55211 -0.00004 0.00005 -0.00091 -0.00087 3.55124 R9 2.09431 0.00007 0.00002 0.00017 0.00019 2.09450 R10 2.88503 0.00002 0.00009 0.00009 0.00018 2.88521 R11 2.72920 -0.00006 -0.00007 -0.00033 -0.00040 2.72880 R12 2.80454 0.00015 -0.00008 0.00071 0.00062 2.80516 R13 2.52378 -0.00027 -0.00011 -0.00045 -0.00056 2.52322 R14 2.51991 -0.00020 -0.00006 -0.00053 -0.00059 2.51932 R15 2.04216 -0.00001 -0.00003 0.00005 0.00002 2.04219 R16 2.04081 -0.00004 0.00001 -0.00012 -0.00012 2.04069 R17 2.04481 -0.00002 -0.00003 0.00000 -0.00004 2.04478 R18 2.04298 -0.00004 0.00001 -0.00014 -0.00013 2.04285 R19 2.75147 -0.00009 0.00009 -0.00015 -0.00005 2.75142 R20 3.21580 0.00014 0.00009 0.00025 0.00035 3.21614 A1 2.18500 0.00004 0.00003 0.00025 0.00028 2.18529 A2 2.02661 -0.00001 0.00001 -0.00015 -0.00014 2.02647 A3 2.07155 -0.00003 -0.00004 -0.00010 -0.00014 2.07141 A4 2.19854 0.00000 0.00000 0.00008 0.00009 2.19862 A5 2.00666 0.00002 0.00002 0.00008 0.00011 2.00677 A6 2.07766 -0.00003 -0.00002 -0.00015 -0.00017 2.07749 A7 1.99008 -0.00003 0.00006 -0.00055 -0.00049 1.98959 A8 1.92293 0.00000 0.00002 -0.00037 -0.00035 1.92259 A9 1.82881 0.00002 -0.00011 0.00054 0.00043 1.82925 A10 1.97273 -0.00001 0.00008 -0.00029 -0.00021 1.97252 A11 1.92055 0.00001 -0.00012 0.00060 0.00048 1.92103 A12 1.81496 0.00001 0.00005 0.00022 0.00027 1.81523 A13 2.00215 0.00001 0.00009 -0.00001 0.00008 2.00223 A14 1.89798 0.00001 0.00007 -0.00014 -0.00007 1.89791 A15 1.86408 -0.00002 -0.00005 -0.00001 -0.00006 1.86403 A16 1.99507 0.00001 0.00006 0.00024 0.00030 1.99537 A17 1.80377 -0.00002 -0.00012 -0.00025 -0.00036 1.80341 A18 1.89121 0.00001 -0.00009 0.00016 0.00007 1.89128 A19 1.96131 -0.00002 0.00003 -0.00022 -0.00018 1.96113 A20 2.13992 -0.00004 0.00005 0.00003 0.00008 2.14000 A21 2.18189 0.00006 -0.00009 0.00019 0.00010 2.18199 A22 1.96110 -0.00001 0.00003 -0.00007 -0.00004 1.96106 A23 2.13023 -0.00001 0.00010 0.00003 0.00014 2.13037 A24 2.19185 0.00003 -0.00014 0.00003 -0.00010 2.19175 A25 2.15417 -0.00001 -0.00003 -0.00011 -0.00014 2.15403 A26 2.15744 -0.00002 0.00002 -0.00005 -0.00003 2.15740 A27 1.97144 0.00003 0.00002 0.00016 0.00018 1.97162 A28 2.15356 0.00000 -0.00004 -0.00005 -0.00010 2.15347 A29 2.15669 -0.00002 0.00003 -0.00014 -0.00011 2.15658 A30 1.97286 0.00002 0.00001 0.00020 0.00021 1.97307 A31 1.86845 0.00001 0.00001 0.00010 0.00010 1.86855 A32 1.69193 -0.00001 0.00003 0.00006 0.00008 1.69201 A33 1.94205 0.00003 -0.00035 0.00056 0.00021 1.94226 A34 2.03447 0.00001 -0.00002 0.00001 -0.00001 2.03445 D1 0.00209 0.00000 0.00004 0.00012 0.00016 0.00225 D2 -3.11174 -0.00001 -0.00004 -0.00068 -0.00073 -3.11246 D3 -3.13274 -0.00002 0.00002 0.00013 0.00015 -3.13259 D4 0.03661 -0.00002 -0.00006 -0.00068 -0.00074 0.03587 D5 3.12413 0.00000 0.00019 -0.00017 0.00002 3.12415 D6 0.88450 0.00003 0.00001 0.00100 0.00101 0.88551 D7 -1.05814 0.00001 0.00000 0.00063 0.00063 -1.05751 D8 -0.01116 -0.00002 0.00017 -0.00016 0.00000 -0.01116 D9 -2.25080 0.00002 -0.00001 0.00100 0.00099 -2.24981 D10 2.08975 0.00000 -0.00002 0.00064 0.00061 2.09036 D11 3.09642 -0.00003 -0.00003 -0.00012 -0.00015 3.09627 D12 -0.92828 0.00000 0.00019 0.00007 0.00027 -0.92801 D13 1.10920 0.00000 0.00010 0.00019 0.00029 1.10949 D14 -0.01947 -0.00003 -0.00011 -0.00087 -0.00098 -0.02045 D15 2.23902 0.00000 0.00012 -0.00067 -0.00055 2.23846 D16 -2.00669 0.00000 0.00002 -0.00056 -0.00054 -2.00723 D17 -0.87145 -0.00003 -0.00010 -0.00062 -0.00072 -0.87217 D18 2.28100 -0.00002 -0.00018 -0.00049 -0.00068 2.28032 D19 -3.12054 0.00002 -0.00026 0.00067 0.00040 -3.12014 D20 0.03190 0.00002 -0.00035 0.00080 0.00045 0.03235 D21 1.08019 0.00000 -0.00019 -0.00005 -0.00024 1.07995 D22 -2.05055 0.00001 -0.00028 0.00008 -0.00019 -2.05074 D23 2.94237 0.00002 -0.00024 0.00036 0.00012 2.94249 D24 0.93856 -0.00001 0.00013 -0.00030 -0.00017 0.93839 D25 -1.19430 0.00001 -0.00030 0.00037 0.00006 -1.19424 D26 3.08507 -0.00002 0.00006 -0.00029 -0.00023 3.08485 D27 0.92335 0.00001 -0.00024 0.00046 0.00022 0.92357 D28 -1.08046 -0.00002 0.00013 -0.00020 -0.00007 -1.08053 D29 0.88053 -0.00002 -0.00026 0.00014 -0.00012 0.88041 D30 -2.26452 -0.00001 0.00013 0.00023 0.00037 -2.26416 D31 -3.14025 0.00001 -0.00002 0.00020 0.00018 -3.14007 D32 -0.00212 0.00002 0.00038 0.00029 0.00067 -0.00146 D33 -1.13951 -0.00001 -0.00019 0.00014 -0.00005 -1.13957 D34 1.99862 0.00001 0.00021 0.00023 0.00043 1.99905 D35 -1.04210 0.00000 0.00010 -0.00008 0.00002 -1.04208 D36 3.12281 0.00001 0.00007 0.00006 0.00014 3.12295 D37 0.99986 0.00000 0.00011 -0.00016 -0.00005 0.99981 D38 -0.00346 0.00002 0.00020 0.00013 0.00033 -0.00313 D39 -3.14144 0.00000 -0.00021 0.00003 -0.00018 3.14156 D40 3.12697 0.00001 0.00029 -0.00001 0.00028 3.12725 D41 -0.01101 -0.00001 -0.00012 -0.00011 -0.00023 -0.01124 D42 3.11977 0.00000 0.00018 0.00029 0.00046 3.12024 D43 -0.00265 0.00000 0.00013 0.00004 0.00017 -0.00247 D44 -0.00957 0.00001 0.00008 0.00044 0.00052 -0.00905 D45 -3.13199 0.00001 0.00004 0.00019 0.00023 -3.13176 D46 -3.13694 0.00001 -0.00017 0.00078 0.00061 -3.13633 D47 -0.00852 0.00001 -0.00024 0.00086 0.00062 -0.00790 D48 0.00071 0.00002 0.00028 0.00089 0.00117 0.00188 D49 3.12913 0.00002 0.00021 0.00097 0.00118 3.13031 D50 0.06129 0.00002 -0.00014 0.00023 0.00010 0.06139 D51 -1.88252 0.00000 -0.00006 -0.00006 -0.00012 -1.88263 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-5.676309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974808 -0.913110 0.130831 2 6 0 -4.004030 -0.241743 1.293268 3 1 0 -4.891245 0.068388 1.824248 4 1 0 -4.845962 -1.230619 -0.428982 5 6 0 -2.620414 -1.241435 -0.404329 6 1 0 -2.637257 -1.808438 -1.351899 7 6 0 -2.645876 0.120835 1.856710 8 1 0 -2.675638 0.713893 2.792587 9 6 0 -1.784891 -1.903422 0.665020 10 6 0 -1.795906 -1.144692 1.940843 11 6 0 -1.111804 -3.037019 0.453478 12 6 0 -1.149567 -1.490337 3.054447 13 1 0 -0.537964 -2.379190 3.136382 14 1 0 -1.172299 -0.906885 3.964224 15 1 0 -0.494888 -3.511630 1.203161 16 1 0 -1.112979 -3.566129 -0.487903 17 16 0 -1.789945 0.424188 -0.664246 18 8 0 -0.381031 0.163308 -0.922701 19 8 0 -2.028721 1.021310 0.911485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342702 0.000000 3 H 2.161217 1.079477 0.000000 4 H 1.083103 2.157052 2.601253 0.000000 5 C 1.492842 2.407408 3.440765 2.225711 0.000000 6 H 2.188411 3.364448 4.323292 2.462525 1.104385 7 C 2.411174 1.514435 2.246216 3.448361 2.639834 8 H 3.379338 2.219419 2.502653 4.343955 3.747883 9 C 2.462075 2.842614 3.857627 3.319587 1.509912 10 C 2.842075 2.471940 3.326603 3.863457 2.487771 11 C 3.579370 4.108989 5.080034 4.240962 2.497171 12 C 4.106423 3.578924 4.235938 5.085771 3.766759 13 H 4.795271 4.469828 5.163661 5.708755 4.262361 14 H 4.748578 3.949066 4.400138 5.735928 4.614457 15 H 4.473482 4.797328 5.703528 5.176751 3.500810 16 H 3.951128 4.752083 5.729839 4.403776 2.771922 17 S 2.682189 3.029439 3.992150 3.483242 1.879237 18 O 3.896644 4.266229 5.281739 4.703445 2.693854 19 O 2.852832 2.375480 3.152022 3.847711 2.683557 6 7 8 9 10 6 H 0.000000 7 C 3.743974 0.000000 8 H 4.851844 1.108363 0.000000 9 C 2.191691 2.501807 3.488597 0.000000 10 C 3.462742 1.526789 2.225699 1.484425 0.000000 11 C 2.663796 3.780804 4.688960 1.335229 2.502229 12 C 4.661576 2.503875 2.693714 2.506719 1.333169 13 H 4.987731 3.511549 3.775581 2.808703 2.129722 14 H 5.587492 2.769341 2.501936 3.500444 2.130613 15 H 3.744187 4.271846 5.013680 2.130736 2.799860 16 H 2.481812 4.630409 5.614455 2.131969 3.496935 17 S 2.485039 2.679527 3.580234 2.680437 3.041038 18 O 3.026970 3.585590 4.401332 2.960246 3.451466 19 O 3.674329 1.444018 2.012846 2.945209 2.409429 11 12 13 14 15 11 C 0.000000 12 C 3.026333 0.000000 13 H 2.821348 1.082050 0.000000 14 H 4.106881 1.081031 1.804269 0.000000 15 H 1.080678 2.818065 2.240897 3.855782 0.000000 16 H 1.079888 4.105910 3.856800 5.186187 1.801306 17 S 3.699883 4.231332 4.885812 4.855511 4.544782 18 O 3.559493 4.375260 4.792190 5.064924 4.247049 19 O 4.185755 3.416661 4.328502 3.710878 4.794295 16 17 18 19 16 H 0.000000 17 S 4.051174 0.000000 18 O 3.825376 1.455986 0.000000 19 O 4.882773 1.701910 2.610611 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349162 -0.985996 1.704304 2 6 0 -0.139554 -1.910873 0.862517 3 1 0 -0.292911 -2.955387 1.087781 4 1 0 0.656739 -1.171910 2.726041 5 6 0 0.458287 0.401502 1.164381 6 1 0 0.847581 1.136732 1.890709 7 6 0 -0.459758 -1.404266 -0.528286 8 1 0 -0.820151 -2.180393 -1.232709 9 6 0 -0.851773 0.822434 0.542775 10 6 0 -1.376223 -0.188988 -0.408800 11 6 0 -1.441903 1.986097 0.826449 12 6 0 -2.509960 -0.086655 -1.102706 13 1 0 -3.172612 0.766316 -1.038164 14 1 0 -2.856484 -0.840311 -1.795925 15 1 0 -2.369276 2.308735 0.375064 16 1 0 -1.035152 2.709944 1.516926 17 16 0 1.629867 0.257126 -0.297839 18 8 0 1.560605 1.515717 -1.026570 19 8 0 0.788734 -0.976627 -1.114444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574308 1.1201582 0.9690977 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 352.8290710184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000078 0.000189 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587362498E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9991 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 -0.000032862 0.000021338 0.000029416 2 6 -0.000005218 -0.000060215 -0.000028646 3 1 0.000013921 0.000014050 -0.000002763 4 1 0.000031053 0.000004182 -0.000001349 5 6 0.000017103 0.000052653 0.000088043 6 1 -0.000010618 -0.000023250 -0.000034153 7 6 0.000003328 -0.000077565 0.000004487 8 1 -0.000001316 0.000013181 0.000013288 9 6 -0.000068914 0.000082750 0.000048167 10 6 -0.000110410 0.000078674 -0.000199740 11 6 0.000030486 -0.000078205 -0.000034482 12 6 0.000081002 -0.000049892 0.000159392 13 1 0.000006143 -0.000001560 0.000012799 14 1 0.000008753 0.000007757 0.000013057 15 1 0.000013168 -0.000005166 -0.000003077 16 1 0.000001823 -0.000004584 -0.000004193 17 16 0.000113400 -0.000023764 -0.000120834 18 8 -0.000067363 0.000009907 0.000006963 19 8 -0.000023477 0.000039708 0.000053626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199740 RMS 0.000056297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212559 RMS 0.000028906 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 15 14 17 16 18 20 19 21 22 23 24 25 26 27 DE= -4.50D-07 DEPred=-5.68D-07 R= 7.93D-01 Trust test= 7.93D-01 RLast= 4.11D-03 DXMaxT set to 1.20D-01 ITU= 0 1 -1 1 1 -1 0 -1 1 0 -1 0 -1 1 0 -1 1 0 1 1 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00379 0.01018 0.01160 0.01393 0.01450 Eigenvalues --- 0.01629 0.01900 0.01981 0.02266 0.03603 Eigenvalues --- 0.03954 0.04331 0.04562 0.04593 0.06450 Eigenvalues --- 0.06876 0.07605 0.08787 0.09713 0.10422 Eigenvalues --- 0.11366 0.14757 0.14962 0.15777 0.15997 Eigenvalues --- 0.16009 0.16061 0.16082 0.17426 0.18604 Eigenvalues --- 0.20536 0.24845 0.26052 0.27095 0.27683 Eigenvalues --- 0.30141 0.31706 0.35024 0.36398 0.36556 Eigenvalues --- 0.37095 0.37178 0.37232 0.37278 0.37368 Eigenvalues --- 0.38873 0.41715 0.51614 0.76380 0.78513 Eigenvalues --- 1.13756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.29165859D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90007 0.19678 -0.03093 -0.06339 -0.00252 Iteration 1 RMS(Cart)= 0.00022421 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53734 -0.00005 0.00002 -0.00012 -0.00009 2.53724 R2 2.04677 -0.00003 0.00002 -0.00009 -0.00008 2.04669 R3 2.82106 -0.00001 -0.00005 0.00003 -0.00001 2.82105 R4 2.03992 -0.00001 0.00000 -0.00005 -0.00005 2.03987 R5 2.86187 0.00000 -0.00012 0.00010 -0.00001 2.86185 R6 2.08698 0.00004 0.00000 0.00021 0.00021 2.08719 R7 2.85332 -0.00001 -0.00006 0.00006 0.00000 2.85332 R8 3.55124 0.00002 0.00001 -0.00002 -0.00001 3.55123 R9 2.09450 0.00002 -0.00002 0.00011 0.00009 2.09459 R10 2.88521 -0.00004 -0.00011 -0.00003 -0.00014 2.88508 R11 2.72880 0.00002 0.00009 0.00004 0.00012 2.72892 R12 2.80516 -0.00001 -0.00006 -0.00009 -0.00015 2.80501 R13 2.52322 0.00010 0.00013 -0.00001 0.00012 2.52333 R14 2.51932 0.00021 0.00016 0.00013 0.00029 2.51961 R15 2.04219 0.00001 0.00002 0.00000 0.00002 2.04221 R16 2.04069 0.00001 0.00000 0.00000 0.00000 2.04069 R17 2.04478 0.00001 0.00003 -0.00003 0.00000 2.04478 R18 2.04285 0.00001 0.00000 0.00001 0.00001 2.04286 R19 2.75142 -0.00007 -0.00003 -0.00011 -0.00014 2.75128 R20 3.21614 0.00007 -0.00010 0.00035 0.00026 3.21640 A1 2.18529 0.00002 -0.00001 0.00018 0.00017 2.18546 A2 2.02647 0.00000 -0.00002 -0.00008 -0.00009 2.02638 A3 2.07141 -0.00002 0.00003 -0.00010 -0.00008 2.07133 A4 2.19862 0.00001 0.00001 0.00009 0.00010 2.19872 A5 2.00677 0.00000 -0.00002 -0.00002 -0.00004 2.00672 A6 2.07749 -0.00001 0.00001 -0.00008 -0.00007 2.07742 A7 1.98959 -0.00001 -0.00002 -0.00025 -0.00027 1.98932 A8 1.92259 -0.00001 -0.00003 0.00008 0.00005 1.92263 A9 1.82925 0.00002 0.00006 0.00010 0.00015 1.82940 A10 1.97252 0.00000 -0.00006 -0.00002 -0.00009 1.97243 A11 1.92103 -0.00002 0.00008 -0.00002 0.00006 1.92109 A12 1.81523 0.00002 -0.00001 0.00016 0.00016 1.81539 A13 2.00223 0.00000 -0.00007 0.00002 -0.00004 2.00219 A14 1.89791 0.00000 -0.00003 0.00011 0.00008 1.89799 A15 1.86403 0.00000 0.00003 -0.00001 0.00002 1.86404 A16 1.99537 0.00000 -0.00006 0.00011 0.00005 1.99542 A17 1.80341 -0.00001 0.00010 -0.00022 -0.00013 1.80328 A18 1.89128 0.00001 0.00005 -0.00005 0.00000 1.89128 A19 1.96113 0.00000 0.00000 -0.00005 -0.00006 1.96107 A20 2.14000 -0.00004 -0.00003 -0.00007 -0.00009 2.13991 A21 2.18199 0.00004 0.00003 0.00012 0.00015 2.18215 A22 1.96106 0.00000 0.00000 -0.00003 -0.00003 1.96103 A23 2.13037 -0.00002 -0.00005 -0.00001 -0.00006 2.13031 A24 2.19175 0.00003 0.00005 0.00005 0.00010 2.19185 A25 2.15403 0.00001 0.00002 0.00002 0.00004 2.15407 A26 2.15740 0.00000 -0.00001 -0.00002 -0.00003 2.15738 A27 1.97162 -0.00001 -0.00001 -0.00001 -0.00001 1.97161 A28 2.15347 0.00001 0.00003 0.00004 0.00007 2.15353 A29 2.15658 0.00000 -0.00001 -0.00003 -0.00005 2.15654 A30 1.97307 -0.00001 -0.00001 -0.00001 -0.00002 1.97305 A31 1.86855 0.00001 0.00001 0.00014 0.00015 1.86870 A32 1.69201 -0.00004 -0.00001 -0.00024 -0.00025 1.69176 A33 1.94226 0.00002 0.00018 0.00001 0.00019 1.94245 A34 2.03445 0.00000 -0.00001 0.00005 0.00004 2.03449 D1 0.00225 -0.00001 -0.00004 -0.00022 -0.00026 0.00199 D2 -3.11246 0.00000 -0.00003 0.00039 0.00036 -3.11210 D3 -3.13259 -0.00001 0.00007 -0.00042 -0.00035 -3.13294 D4 0.03587 0.00000 0.00008 0.00019 0.00027 0.03615 D5 3.12415 -0.00001 -0.00016 -0.00024 -0.00040 3.12376 D6 0.88551 0.00000 -0.00002 -0.00007 -0.00010 0.88541 D7 -1.05751 -0.00003 -0.00003 -0.00034 -0.00037 -1.05789 D8 -0.01116 -0.00001 -0.00005 -0.00043 -0.00048 -0.01164 D9 -2.24981 0.00001 0.00008 -0.00026 -0.00018 -2.24998 D10 2.09036 -0.00002 0.00008 -0.00053 -0.00045 2.08991 D11 3.09627 -0.00001 0.00005 -0.00038 -0.00033 3.09594 D12 -0.92801 -0.00001 -0.00011 -0.00011 -0.00022 -0.92822 D13 1.10949 0.00000 -0.00005 -0.00012 -0.00016 1.10933 D14 -0.02045 0.00000 0.00006 0.00019 0.00025 -0.02020 D15 2.23846 0.00000 -0.00010 0.00046 0.00036 2.23882 D16 -2.00723 0.00001 -0.00004 0.00045 0.00041 -2.00682 D17 -0.87217 -0.00001 -0.00003 -0.00024 -0.00027 -0.87244 D18 2.28032 -0.00001 0.00020 -0.00029 -0.00008 2.28024 D19 -3.12014 0.00001 0.00007 0.00005 0.00012 -3.12002 D20 0.03235 0.00001 0.00031 0.00000 0.00031 0.03266 D21 1.07995 0.00002 0.00001 -0.00002 0.00000 1.07995 D22 -2.05074 0.00002 0.00025 -0.00006 0.00019 -2.05056 D23 2.94249 0.00001 0.00010 0.00008 0.00018 2.94267 D24 0.93839 0.00000 -0.00009 0.00012 0.00003 0.93842 D25 -1.19424 0.00000 0.00015 -0.00017 -0.00001 -1.19425 D26 3.08485 -0.00001 -0.00004 -0.00013 -0.00017 3.08468 D27 0.92357 0.00000 0.00011 -0.00011 0.00000 0.92358 D28 -1.08053 -0.00001 -0.00008 -0.00007 -0.00015 -1.08067 D29 0.88041 0.00000 0.00006 -0.00020 -0.00013 0.88028 D30 -2.26416 0.00000 0.00003 -0.00021 -0.00018 -2.26434 D31 -3.14007 -0.00001 -0.00010 0.00002 -0.00007 -3.14015 D32 -0.00146 0.00000 -0.00013 0.00001 -0.00012 -0.00158 D33 -1.13957 -0.00001 0.00002 -0.00022 -0.00020 -1.13977 D34 1.99905 0.00000 -0.00001 -0.00024 -0.00025 1.99880 D35 -1.04208 0.00000 -0.00012 -0.00006 -0.00018 -1.04226 D36 3.12295 0.00000 -0.00010 0.00003 -0.00008 3.12287 D37 0.99981 0.00000 -0.00011 0.00004 -0.00007 0.99974 D38 -0.00313 0.00001 0.00002 0.00031 0.00032 -0.00281 D39 3.14156 0.00001 0.00005 0.00032 0.00037 -3.14125 D40 3.12725 0.00001 -0.00023 0.00035 0.00012 3.12738 D41 -0.01124 0.00000 -0.00020 0.00037 0.00017 -0.01106 D42 3.12024 -0.00001 0.00003 -0.00012 -0.00009 3.12015 D43 -0.00247 0.00000 -0.00003 -0.00002 -0.00005 -0.00252 D44 -0.00905 -0.00001 0.00030 -0.00017 0.00013 -0.00892 D45 -3.13176 0.00000 0.00024 -0.00007 0.00017 -3.13159 D46 -3.13633 0.00000 -0.00010 0.00000 -0.00010 -3.13643 D47 -0.00790 -0.00001 -0.00009 -0.00007 -0.00015 -0.00805 D48 0.00188 0.00000 -0.00013 -0.00002 -0.00016 0.00172 D49 3.13031 0.00000 -0.00012 -0.00009 -0.00021 3.13010 D50 0.06139 0.00001 0.00013 0.00005 0.00018 0.06157 D51 -1.88263 0.00001 0.00008 0.00000 0.00007 -1.88256 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000761 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.200449D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4928 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0795 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1044 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5099 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8792 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1084 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5268 -DE/DX = 0.0 ! ! R11 R(7,19) 1.444 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3352 -DE/DX = 0.0001 ! ! R14 R(10,12) 1.3332 -DE/DX = 0.0002 ! ! R15 R(11,15) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0799 -DE/DX = 0.0 ! ! R17 R(12,13) 1.082 -DE/DX = 0.0 ! ! R18 R(12,14) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.456 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.7019 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 125.2077 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.1084 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.6828 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.9719 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.9793 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.0315 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.9953 -DE/DX = 0.0 ! ! A8 A(1,5,9) 110.1561 -DE/DX = 0.0 ! ! A9 A(1,5,17) 104.8081 -DE/DX = 0.0 ! ! A10 A(6,5,9) 113.0169 -DE/DX = 0.0 ! ! A11 A(6,5,17) 110.067 -DE/DX = 0.0 ! ! A12 A(9,5,17) 104.005 -DE/DX = 0.0 ! ! A13 A(2,7,8) 114.7193 -DE/DX = 0.0 ! ! A14 A(2,7,10) 108.7422 -DE/DX = 0.0 ! ! A15 A(2,7,19) 106.8008 -DE/DX = 0.0 ! ! A16 A(8,7,10) 114.3264 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.3277 -DE/DX = 0.0 ! ! A18 A(10,7,19) 108.3623 -DE/DX = 0.0 ! ! A19 A(5,9,10) 112.3645 -DE/DX = 0.0 ! ! A20 A(5,9,11) 122.6132 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.0191 -DE/DX = 0.0 ! ! A22 A(7,10,9) 112.3606 -DE/DX = 0.0 ! ! A23 A(7,10,12) 122.0614 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.5778 -DE/DX = 0.0 ! ! A25 A(9,11,15) 123.4166 -DE/DX = 0.0 ! ! A26 A(9,11,16) 123.6102 -DE/DX = 0.0 ! ! A27 A(15,11,16) 112.9655 -DE/DX = 0.0 ! ! A28 A(10,12,13) 123.3845 -DE/DX = 0.0 ! ! A29 A(10,12,14) 123.5631 -DE/DX = 0.0 ! ! A30 A(13,12,14) 113.0487 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.06 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.945 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2833 -DE/DX = 0.0 ! ! A34 A(7,19,17) 116.5656 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.1292 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -178.331 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.4844 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 2.0554 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.0008 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 50.7357 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) -60.5911 -DE/DX = 0.0 ! ! D8 D(4,1,5,6) -0.6393 -DE/DX = 0.0 ! ! D9 D(4,1,5,9) -128.9044 -DE/DX = 0.0 ! ! D10 D(4,1,5,17) 119.7688 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.403 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) -53.1709 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 63.5691 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -1.1717 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) 128.2543 -DE/DX = 0.0 ! ! D16 D(3,2,7,19) -115.0056 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -49.9715 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 130.6528 -DE/DX = 0.0 ! ! D19 D(6,5,9,10) -178.7709 -DE/DX = 0.0 ! ! D20 D(6,5,9,11) 1.8534 -DE/DX = 0.0 ! ! D21 D(17,5,9,10) 61.8768 -DE/DX = 0.0 ! ! D22 D(17,5,9,11) -117.4989 -DE/DX = 0.0 ! ! D23 D(1,5,17,18) 168.5924 -DE/DX = 0.0 ! ! D24 D(1,5,17,19) 53.7658 -DE/DX = 0.0 ! ! D25 D(6,5,17,18) -68.4247 -DE/DX = 0.0 ! ! D26 D(6,5,17,19) 176.7488 -DE/DX = 0.0 ! ! D27 D(9,5,17,18) 52.9169 -DE/DX = 0.0 ! ! D28 D(9,5,17,19) -61.9097 -DE/DX = 0.0 ! ! D29 D(2,7,10,9) 50.4439 -DE/DX = 0.0 ! ! D30 D(2,7,10,12) -129.7267 -DE/DX = 0.0 ! ! D31 D(8,7,10,9) -179.9129 -DE/DX = 0.0 ! ! D32 D(8,7,10,12) -0.0834 -DE/DX = 0.0 ! ! D33 D(19,7,10,9) -65.2923 -DE/DX = 0.0 ! ! D34 D(19,7,10,12) 114.5371 -DE/DX = 0.0 ! ! D35 D(2,7,19,17) -59.7069 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) 178.9316 -DE/DX = 0.0 ! ! D37 D(10,7,19,17) 57.2849 -DE/DX = 0.0 ! ! D38 D(5,9,10,7) -0.1794 -DE/DX = 0.0 ! ! D39 D(5,9,10,12) -180.0017 -DE/DX = 0.0 ! ! D40 D(11,9,10,7) 179.1785 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -0.6438 -DE/DX = 0.0 ! ! D42 D(5,9,11,15) 178.7765 -DE/DX = 0.0 ! ! D43 D(5,9,11,16) -0.1416 -DE/DX = 0.0 ! ! D44 D(10,9,11,15) -0.5186 -DE/DX = 0.0 ! ! D45 D(10,9,11,16) -179.4366 -DE/DX = 0.0 ! ! D46 D(7,10,12,13) -179.6984 -DE/DX = 0.0 ! ! D47 D(7,10,12,14) -0.4526 -DE/DX = 0.0 ! ! D48 D(9,10,12,13) 0.1077 -DE/DX = 0.0 ! ! D49 D(9,10,12,14) 179.3535 -DE/DX = 0.0 ! ! D50 D(5,17,19,7) 3.5175 -DE/DX = 0.0 ! ! D51 D(18,17,19,7) -107.8669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974808 -0.913110 0.130831 2 6 0 -4.004030 -0.241743 1.293268 3 1 0 -4.891245 0.068388 1.824248 4 1 0 -4.845962 -1.230619 -0.428982 5 6 0 -2.620414 -1.241435 -0.404329 6 1 0 -2.637257 -1.808438 -1.351899 7 6 0 -2.645876 0.120835 1.856710 8 1 0 -2.675638 0.713893 2.792587 9 6 0 -1.784891 -1.903422 0.665020 10 6 0 -1.795906 -1.144692 1.940843 11 6 0 -1.111804 -3.037019 0.453478 12 6 0 -1.149567 -1.490337 3.054447 13 1 0 -0.537964 -2.379190 3.136382 14 1 0 -1.172299 -0.906885 3.964224 15 1 0 -0.494888 -3.511630 1.203161 16 1 0 -1.112979 -3.566129 -0.487903 17 16 0 -1.789945 0.424188 -0.664246 18 8 0 -0.381031 0.163308 -0.922701 19 8 0 -2.028721 1.021310 0.911485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342702 0.000000 3 H 2.161217 1.079477 0.000000 4 H 1.083103 2.157052 2.601253 0.000000 5 C 1.492842 2.407408 3.440765 2.225711 0.000000 6 H 2.188411 3.364448 4.323292 2.462525 1.104385 7 C 2.411174 1.514435 2.246216 3.448361 2.639834 8 H 3.379338 2.219419 2.502653 4.343955 3.747883 9 C 2.462075 2.842614 3.857627 3.319587 1.509912 10 C 2.842075 2.471940 3.326603 3.863457 2.487771 11 C 3.579370 4.108989 5.080034 4.240962 2.497171 12 C 4.106423 3.578924 4.235938 5.085771 3.766759 13 H 4.795271 4.469828 5.163661 5.708755 4.262361 14 H 4.748578 3.949066 4.400138 5.735928 4.614457 15 H 4.473482 4.797328 5.703528 5.176751 3.500810 16 H 3.951128 4.752083 5.729839 4.403776 2.771922 17 S 2.682189 3.029439 3.992150 3.483242 1.879237 18 O 3.896644 4.266229 5.281739 4.703445 2.693854 19 O 2.852832 2.375480 3.152022 3.847711 2.683557 6 7 8 9 10 6 H 0.000000 7 C 3.743974 0.000000 8 H 4.851844 1.108363 0.000000 9 C 2.191691 2.501807 3.488597 0.000000 10 C 3.462742 1.526789 2.225699 1.484425 0.000000 11 C 2.663796 3.780804 4.688960 1.335229 2.502229 12 C 4.661576 2.503875 2.693714 2.506719 1.333169 13 H 4.987731 3.511549 3.775581 2.808703 2.129722 14 H 5.587492 2.769341 2.501936 3.500444 2.130613 15 H 3.744187 4.271846 5.013680 2.130736 2.799860 16 H 2.481812 4.630409 5.614455 2.131969 3.496935 17 S 2.485039 2.679527 3.580234 2.680437 3.041038 18 O 3.026970 3.585590 4.401332 2.960246 3.451466 19 O 3.674329 1.444018 2.012846 2.945209 2.409429 11 12 13 14 15 11 C 0.000000 12 C 3.026333 0.000000 13 H 2.821348 1.082050 0.000000 14 H 4.106881 1.081031 1.804269 0.000000 15 H 1.080678 2.818065 2.240897 3.855782 0.000000 16 H 1.079888 4.105910 3.856800 5.186187 1.801306 17 S 3.699883 4.231332 4.885812 4.855511 4.544782 18 O 3.559493 4.375260 4.792190 5.064924 4.247049 19 O 4.185755 3.416661 4.328502 3.710878 4.794295 16 17 18 19 16 H 0.000000 17 S 4.051174 0.000000 18 O 3.825376 1.455986 0.000000 19 O 4.882773 1.701910 2.610611 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349162 -0.985996 1.704304 2 6 0 -0.139554 -1.910873 0.862517 3 1 0 -0.292911 -2.955387 1.087781 4 1 0 0.656739 -1.171910 2.726041 5 6 0 0.458287 0.401502 1.164381 6 1 0 0.847581 1.136732 1.890709 7 6 0 -0.459758 -1.404266 -0.528286 8 1 0 -0.820151 -2.180393 -1.232709 9 6 0 -0.851773 0.822434 0.542775 10 6 0 -1.376223 -0.188988 -0.408800 11 6 0 -1.441903 1.986097 0.826449 12 6 0 -2.509960 -0.086655 -1.102706 13 1 0 -3.172612 0.766316 -1.038164 14 1 0 -2.856484 -0.840311 -1.795925 15 1 0 -2.369276 2.308735 0.375064 16 1 0 -1.035152 2.709944 1.516926 17 16 0 1.629867 0.257126 -0.297839 18 8 0 1.560605 1.515717 -1.026570 19 8 0 0.788734 -0.976627 -1.114444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574308 1.1201582 0.9690977 ********************************************************************** 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 -- -1.17309 -1.11264 -1.03899 -1.01207 -0.98351 Alpha occ. eigenvalues -- -0.90312 -0.86575 -0.79891 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64589 -0.63747 -0.61304 -0.59770 -0.55692 Alpha occ. eigenvalues -- -0.54781 -0.52787 -0.51912 -0.50482 -0.49426 Alpha occ. eigenvalues -- -0.47266 -0.46710 -0.45290 -0.43335 -0.40922 Alpha occ. eigenvalues -- -0.39726 -0.38788 -0.36012 -0.32185 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01789 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11652 0.12696 0.13545 Alpha virt. eigenvalues -- 0.13603 0.14832 0.18331 0.18882 0.20155 Alpha virt. eigenvalues -- 0.20268 0.20385 0.20426 0.20695 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22385 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23517 0.26764 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11264 -1.03899 -1.01207 -0.98351 1 1 C 1S 0.19206 -0.24176 -0.09652 0.42537 -0.11801 2 1PX -0.01440 0.03862 0.01888 -0.01313 0.04367 3 1PY 0.03311 0.01111 -0.05242 -0.00769 0.12816 4 1PZ -0.08728 0.08987 0.00070 -0.06079 0.04413 5 2 C 1S 0.17491 -0.27791 0.00465 0.27684 -0.30036 6 1PX 0.01779 -0.01206 0.01514 0.06688 0.02354 7 1PY 0.08763 -0.09791 -0.02365 0.08491 -0.02182 8 1PZ -0.02627 0.03714 -0.06061 0.12406 0.02414 9 3 H 1S 0.04188 -0.08233 0.00574 0.09556 -0.12743 10 4 H 1S 0.04960 -0.06928 -0.03829 0.16653 -0.03875 11 5 C 1S 0.28088 -0.14193 -0.20766 0.26631 0.19897 12 1PX -0.00429 0.07517 0.09082 0.02388 -0.04853 13 1PY -0.04016 0.08363 -0.03690 -0.11086 0.09283 14 1PZ -0.09241 -0.01366 -0.00226 0.05628 -0.02587 15 6 H 1S 0.08802 -0.03188 -0.09524 0.10514 0.10480 16 7 C 1S 0.22358 -0.33400 0.13873 -0.14169 -0.26737 17 1PX 0.06405 -0.04644 0.18653 0.03312 0.13110 18 1PY 0.07650 -0.04933 -0.00387 -0.08529 0.04348 19 1PZ 0.03635 -0.04554 -0.08131 0.13520 -0.07855 20 8 H 1S 0.05780 -0.11221 0.05472 -0.08307 -0.13206 21 9 C 1S 0.20705 -0.17589 -0.39825 -0.10736 0.30647 22 1PX 0.06394 0.00094 0.04203 0.13483 0.01798 23 1PY -0.05387 0.06565 -0.04444 -0.02536 0.15544 24 1PZ -0.01202 0.01200 -0.01088 0.10156 0.08495 25 10 C 1S 0.17645 -0.24554 -0.24633 -0.37329 -0.20963 26 1PX 0.07434 -0.05245 0.06644 0.10904 0.06551 27 1PY -0.00755 0.03896 -0.10341 -0.02044 0.14316 28 1PZ 0.03171 -0.02197 -0.04872 0.09203 0.09312 29 11 C 1S 0.06492 -0.06302 -0.30859 -0.12957 0.35027 30 1PX 0.02933 -0.01289 -0.04944 0.01615 0.06919 31 1PY -0.04180 0.04180 0.11169 0.04106 -0.07971 32 1PZ -0.00968 0.00959 0.02881 0.04082 -0.00369 33 12 C 1S 0.04779 -0.10526 -0.19783 -0.38432 -0.23522 34 1PX 0.03655 -0.05634 -0.05614 -0.10651 -0.06226 35 1PY -0.00326 0.01252 -0.02148 0.00545 0.05231 36 1PZ 0.01943 -0.03229 -0.05839 -0.06046 -0.01986 37 13 H 1S 0.01419 -0.03215 -0.08934 -0.14876 -0.06588 38 14 H 1S 0.01494 -0.03803 -0.05866 -0.14593 -0.11138 39 15 H 1S 0.01770 -0.02296 -0.11709 -0.07415 0.11967 40 16 H 1S 0.02277 -0.01768 -0.11006 -0.03093 0.14831 41 17 S 1S 0.52356 0.27557 0.06823 0.03636 0.07417 42 1PX -0.16422 0.03685 -0.04451 -0.00561 -0.08424 43 1PY 0.11608 0.25327 -0.13550 0.00446 -0.14245 44 1PZ -0.07546 -0.14133 -0.08504 0.10369 0.03360 45 1D 0 -0.00735 -0.00600 -0.00679 0.00883 0.00351 46 1D+1 -0.00534 0.00452 0.01424 -0.01371 0.00090 47 1D-1 -0.03222 -0.04494 0.01446 -0.00070 0.03590 48 1D+2 -0.03504 -0.04623 -0.00448 0.00587 0.01435 49 1D-2 0.01172 -0.00736 0.01863 -0.00315 0.01020 50 18 O 1S 0.39591 0.50375 -0.06027 -0.05326 -0.24219 51 1PX -0.01766 0.01551 -0.00395 -0.00009 -0.02207 52 1PY -0.20270 -0.19130 -0.00573 0.01459 0.03570 53 1PZ 0.11894 0.11188 -0.02592 0.01018 -0.02479 54 19 O 1S 0.30119 -0.21545 0.60740 -0.26023 0.34492 55 1PX -0.03880 0.12744 -0.06877 0.07615 0.07518 56 1PY 0.09014 0.06137 0.01324 -0.00366 0.07354 57 1PZ 0.11833 -0.08197 0.09940 -0.00182 0.02976 6 7 8 9 10 O O O O O Eigenvalues -- -0.90312 -0.86575 -0.79891 -0.78178 -0.71129 1 1 C 1S -0.12169 0.29835 -0.19123 -0.15807 -0.23642 2 1PX -0.06773 -0.02332 -0.07386 0.05045 -0.09731 3 1PY -0.14737 -0.21918 -0.18188 0.02666 -0.05527 4 1PZ -0.03707 0.03159 -0.12971 -0.05552 -0.15011 5 2 C 1S 0.24486 0.25756 0.20432 0.09795 0.25379 6 1PX -0.04536 0.09322 -0.03768 -0.03836 -0.04307 7 1PY -0.05200 -0.00884 -0.04216 -0.10092 -0.18154 8 1PZ -0.10944 0.22485 -0.01668 -0.16445 -0.06085 9 3 H 1S 0.13047 0.14180 0.11736 0.08654 0.22420 10 4 H 1S -0.07001 0.16999 -0.15529 -0.09667 -0.21091 11 5 C 1S -0.25416 -0.25369 -0.25974 0.11406 0.14310 12 1PX -0.09725 0.02543 -0.00983 0.20741 -0.15372 13 1PY 0.07358 -0.09298 -0.00724 0.09502 0.20636 14 1PZ -0.00916 0.07600 -0.23579 -0.02901 -0.08233 15 6 H 1S -0.10480 -0.11214 -0.21330 0.12166 0.08074 16 7 C 1S 0.29094 -0.27960 -0.07777 0.18772 -0.12151 17 1PX 0.05505 0.08617 -0.09396 -0.02388 0.15168 18 1PY -0.10885 -0.05122 0.03997 -0.19328 -0.17699 19 1PZ 0.03274 0.04377 0.22753 0.01287 0.11048 20 8 H 1S 0.14420 -0.12940 -0.11472 0.16651 -0.05010 21 9 C 1S 0.13920 -0.08709 0.10097 -0.23440 0.21441 22 1PX -0.10231 -0.17590 -0.08174 0.05825 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1.04195 32 1PZ 1.09080 33 12 C 1S 1.12110 34 1PX 1.03342 35 1PY 1.12307 36 1PZ 1.03428 37 13 H 1S 0.83928 38 14 H 1S 0.84307 39 15 H 1S 0.83723 40 16 H 1S 0.83918 41 17 S 1S 1.85371 42 1PX 1.03360 43 1PY 0.76824 44 1PZ 0.80305 45 1D 0 0.06485 46 1D+1 0.05176 47 1D-1 0.06992 48 1D+2 0.08303 49 1D-2 0.09443 50 18 O 1S 1.88305 51 1PX 1.73931 52 1PY 1.41160 53 1PZ 1.61880 54 19 O 1S 1.88033 55 1PX 1.42527 56 1PY 1.61773 57 1PZ 1.64898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095660 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250274 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.835794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414573 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821075 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.843435 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843071 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837228 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839176 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822584 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652768 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572308 Mulliken charges: 1 1 C -0.095660 2 C -0.250274 3 H 0.164206 4 H 0.149681 5 C -0.414573 6 H 0.178925 7 C 0.156565 8 H 0.148930 9 C 0.087653 10 C -0.047072 11 C -0.360093 12 C -0.311875 13 H 0.160722 14 H 0.156929 15 H 0.162772 16 H 0.160824 17 S 1.177416 18 O -0.652768 19 O -0.572308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054021 2 C -0.086068 5 C -0.235648 7 C 0.305495 9 C 0.087653 10 C -0.047072 11 C -0.036497 12 C 0.005775 17 S 1.177416 18 O -0.652768 19 O -0.572308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7583 Y= -1.5153 Z= 3.5031 Tot= 3.8914 N-N= 3.528290710184D+02 E-N=-6.337292007447D+02 KE=-3.453688569321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998907 2 O -1.112642 -0.981342 3 O -1.038992 -0.956389 4 O -1.012070 -1.000980 5 O -0.983507 -0.946116 6 O -0.903116 -0.878562 7 O -0.865749 -0.847382 8 O -0.798906 -0.728218 9 O -0.781777 -0.749543 10 O -0.711285 -0.715774 11 O -0.645887 -0.621691 12 O -0.637469 -0.551051 13 O -0.613045 -0.595427 14 O -0.597704 -0.544875 15 O -0.556923 -0.514887 16 O -0.547810 -0.455879 17 O -0.527865 -0.491409 18 O -0.519122 -0.510231 19 O -0.504819 -0.471645 20 O -0.494262 -0.420994 21 O -0.472660 -0.400727 22 O -0.467105 -0.398231 23 O -0.452904 -0.421627 24 O -0.433348 -0.421742 25 O -0.409218 -0.345614 26 O -0.397258 -0.289695 27 O -0.387877 -0.366420 28 O -0.360124 -0.364162 29 O -0.321847 -0.278925 30 V -0.008854 -0.212756 31 V -0.001716 -0.250510 32 V 0.017886 -0.189960 33 V 0.034455 -0.195005 34 V 0.041617 -0.142437 35 V 0.063331 -0.236840 36 V 0.113743 -0.216543 37 V 0.116523 -0.147284 38 V 0.126958 -0.229988 39 V 0.135449 -0.201827 40 V 0.136031 -0.215782 41 V 0.148321 -0.241062 42 V 0.183305 -0.237961 43 V 0.188825 -0.256876 44 V 0.201548 -0.213386 45 V 0.202677 -0.185767 46 V 0.203847 -0.173283 47 V 0.204263 -0.194260 48 V 0.206954 -0.169347 49 V 0.209792 -0.164467 50 V 0.211832 -0.214927 51 V 0.213476 -0.223898 52 V 0.221163 -0.246242 53 V 0.223850 -0.241917 54 V 0.228167 -0.129186 55 V 0.232253 -0.122710 56 V 0.235165 -0.246432 57 V 0.267641 -0.036091 Total kinetic energy from orbitals=-3.453688569321D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|JD2615|24-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.9748081112,-0.9131097276,0.13 08311908|C,-4.0040304974,-0.2417429056,1.2932684491|H,-4.8912452316,0. 0683879073,1.8242484954|H,-4.8459619596,-1.2306190862,-0.428982405|C,- 2.6204141431,-1.2414346376,-0.4043288905|H,-2.6372569289,-1.8084376941 ,-1.3518990117|C,-2.6458760228,0.1208345656,1.856710462|H,-2.675637771 2,0.7138932328,2.7925865805|C,-1.7848908174,-1.9034222197,0.6650196813 |C,-1.7959055831,-1.1446921932,1.9408428286|C,-1.1118036039,-3.0370188 945,0.4534782708|C,-1.149567216,-1.4903372556,3.0544471717|H,-0.537964 0942,-2.3791902363,3.1363821877|H,-1.1722992573,-0.9068848692,3.964224 3306|H,-0.4948879319,-3.5116295749,1.2031610709|H,-1.1129788889,-3.566 129406,-0.4879030193|S,-1.7899454281,0.4241876981,-0.6642464004|O,-0.3 810311942,0.163308301,-0.9227009369|O,-2.0287214992,1.0213100354,0.911 4847244||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323587|RMSD=5.139e- 009|RMSF=5.630e-005|Dipole=-1.3649958,-0.6926088,-0.0325871|PG=C01 [X( C8H8O2S1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 15:22:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9748081112,-0.9131097276,0.1308311908 C,0,-4.0040304974,-0.2417429056,1.2932684491 H,0,-4.8912452316,0.0683879073,1.8242484954 H,0,-4.8459619596,-1.2306190862,-0.428982405 C,0,-2.6204141431,-1.2414346376,-0.4043288905 H,0,-2.6372569289,-1.8084376941,-1.3518990117 C,0,-2.6458760228,0.1208345656,1.856710462 H,0,-2.6756377712,0.7138932328,2.7925865805 C,0,-1.7848908174,-1.9034222197,0.6650196813 C,0,-1.7959055831,-1.1446921932,1.9408428286 C,0,-1.1118036039,-3.0370188945,0.4534782708 C,0,-1.149567216,-1.4903372556,3.0544471717 H,0,-0.5379640942,-2.3791902363,3.1363821877 H,0,-1.1722992573,-0.9068848692,3.9642243306 H,0,-0.4948879319,-3.5116295749,1.2031610709 H,0,-1.1129788889,-3.566129406,-0.4879030193 S,0,-1.7899454281,0.4241876981,-0.6642464004 O,0,-0.3810311942,0.163308301,-0.9227009369 O,0,-2.0287214992,1.0213100354,0.9114847244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0831 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4928 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0795 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1044 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8792 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5268 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.444 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3352 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3332 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.082 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.456 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7019 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.2077 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.1084 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6828 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.9719 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.9793 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.0315 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.9953 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 110.1561 calculate D2E/DX2 analytically ! ! A9 A(1,5,17) 104.8081 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 113.0169 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 110.067 calculate D2E/DX2 analytically ! ! A12 A(9,5,17) 104.005 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 114.7193 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 108.7422 calculate D2E/DX2 analytically ! ! A15 A(2,7,19) 106.8008 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 114.3264 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 103.3277 calculate D2E/DX2 analytically ! ! A18 A(10,7,19) 108.3623 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 112.3645 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 122.6132 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.0191 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 112.3606 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 122.0614 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 125.5778 calculate D2E/DX2 analytically ! ! A25 A(9,11,15) 123.4166 calculate D2E/DX2 analytically ! ! A26 A(9,11,16) 123.6102 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 112.9655 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 123.3845 calculate D2E/DX2 analytically ! ! A29 A(10,12,14) 123.5631 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 113.0487 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 107.06 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 96.945 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2833 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 116.5656 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.1292 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -178.331 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.4844 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 2.0554 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.0008 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 50.7357 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,17) -60.5911 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,6) -0.6393 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,9) -128.9044 calculate D2E/DX2 analytically ! ! D10 D(4,1,5,17) 119.7688 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.403 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) -53.1709 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 63.5691 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -1.1717 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) 128.2543 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,19) -115.0056 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -49.9715 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 130.6528 calculate D2E/DX2 analytically ! ! D19 D(6,5,9,10) -178.7709 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,11) 1.8534 calculate D2E/DX2 analytically ! ! D21 D(17,5,9,10) 61.8768 calculate D2E/DX2 analytically ! ! D22 D(17,5,9,11) -117.4989 calculate D2E/DX2 analytically ! ! D23 D(1,5,17,18) 168.5924 calculate D2E/DX2 analytically ! ! D24 D(1,5,17,19) 53.7658 calculate D2E/DX2 analytically ! ! D25 D(6,5,17,18) -68.4247 calculate D2E/DX2 analytically ! ! D26 D(6,5,17,19) 176.7488 calculate D2E/DX2 analytically ! ! D27 D(9,5,17,18) 52.9169 calculate D2E/DX2 analytically ! ! D28 D(9,5,17,19) -61.9097 calculate D2E/DX2 analytically ! ! D29 D(2,7,10,9) 50.4439 calculate D2E/DX2 analytically ! ! D30 D(2,7,10,12) -129.7267 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,9) -179.9129 calculate D2E/DX2 analytically ! ! D32 D(8,7,10,12) -0.0834 calculate D2E/DX2 analytically ! ! D33 D(19,7,10,9) -65.2923 calculate D2E/DX2 analytically ! ! D34 D(19,7,10,12) 114.5371 calculate D2E/DX2 analytically ! ! D35 D(2,7,19,17) -59.7069 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) 178.9316 calculate D2E/DX2 analytically ! ! D37 D(10,7,19,17) 57.2849 calculate D2E/DX2 analytically ! ! D38 D(5,9,10,7) -0.1794 calculate D2E/DX2 analytically ! ! D39 D(5,9,10,12) 179.9983 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,7) 179.1785 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,12) -0.6438 calculate D2E/DX2 analytically ! ! D42 D(5,9,11,15) 178.7765 calculate D2E/DX2 analytically ! ! D43 D(5,9,11,16) -0.1416 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,15) -0.5186 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,16) -179.4366 calculate D2E/DX2 analytically ! ! D46 D(7,10,12,13) -179.6984 calculate D2E/DX2 analytically ! ! D47 D(7,10,12,14) -0.4526 calculate D2E/DX2 analytically ! ! D48 D(9,10,12,13) 0.1077 calculate D2E/DX2 analytically ! ! D49 D(9,10,12,14) 179.3535 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,7) 3.5175 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) -107.8669 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 -3.974808 -0.913110 0.130831 2 6 0 -4.004030 -0.241743 1.293268 3 1 0 -4.891245 0.068388 1.824248 4 1 0 -4.845962 -1.230619 -0.428982 5 6 0 -2.620414 -1.241435 -0.404329 6 1 0 -2.637257 -1.808438 -1.351899 7 6 0 -2.645876 0.120835 1.856710 8 1 0 -2.675638 0.713893 2.792587 9 6 0 -1.784891 -1.903422 0.665020 10 6 0 -1.795906 -1.144692 1.940843 11 6 0 -1.111804 -3.037019 0.453478 12 6 0 -1.149567 -1.490337 3.054447 13 1 0 -0.537964 -2.379190 3.136382 14 1 0 -1.172299 -0.906885 3.964224 15 1 0 -0.494888 -3.511630 1.203161 16 1 0 -1.112979 -3.566129 -0.487903 17 16 0 -1.789945 0.424188 -0.664246 18 8 0 -0.381031 0.163308 -0.922701 19 8 0 -2.028721 1.021310 0.911485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342702 0.000000 3 H 2.161217 1.079477 0.000000 4 H 1.083103 2.157052 2.601253 0.000000 5 C 1.492842 2.407408 3.440765 2.225711 0.000000 6 H 2.188411 3.364448 4.323292 2.462525 1.104385 7 C 2.411174 1.514435 2.246216 3.448361 2.639834 8 H 3.379338 2.219419 2.502653 4.343955 3.747883 9 C 2.462075 2.842614 3.857627 3.319587 1.509912 10 C 2.842075 2.471940 3.326603 3.863457 2.487771 11 C 3.579370 4.108989 5.080034 4.240962 2.497171 12 C 4.106423 3.578924 4.235938 5.085771 3.766759 13 H 4.795271 4.469828 5.163661 5.708755 4.262361 14 H 4.748578 3.949066 4.400138 5.735928 4.614457 15 H 4.473482 4.797328 5.703528 5.176751 3.500810 16 H 3.951128 4.752083 5.729839 4.403776 2.771922 17 S 2.682189 3.029439 3.992150 3.483242 1.879237 18 O 3.896644 4.266229 5.281739 4.703445 2.693854 19 O 2.852832 2.375480 3.152022 3.847711 2.683557 6 7 8 9 10 6 H 0.000000 7 C 3.743974 0.000000 8 H 4.851844 1.108363 0.000000 9 C 2.191691 2.501807 3.488597 0.000000 10 C 3.462742 1.526789 2.225699 1.484425 0.000000 11 C 2.663796 3.780804 4.688960 1.335229 2.502229 12 C 4.661576 2.503875 2.693714 2.506719 1.333169 13 H 4.987731 3.511549 3.775581 2.808703 2.129722 14 H 5.587492 2.769341 2.501936 3.500444 2.130613 15 H 3.744187 4.271846 5.013680 2.130736 2.799860 16 H 2.481812 4.630409 5.614455 2.131969 3.496935 17 S 2.485039 2.679527 3.580234 2.680437 3.041038 18 O 3.026970 3.585590 4.401332 2.960246 3.451466 19 O 3.674329 1.444018 2.012846 2.945209 2.409429 11 12 13 14 15 11 C 0.000000 12 C 3.026333 0.000000 13 H 2.821348 1.082050 0.000000 14 H 4.106881 1.081031 1.804269 0.000000 15 H 1.080678 2.818065 2.240897 3.855782 0.000000 16 H 1.079888 4.105910 3.856800 5.186187 1.801306 17 S 3.699883 4.231332 4.885812 4.855511 4.544782 18 O 3.559493 4.375260 4.792190 5.064924 4.247049 19 O 4.185755 3.416661 4.328502 3.710878 4.794295 16 17 18 19 16 H 0.000000 17 S 4.051174 0.000000 18 O 3.825376 1.455986 0.000000 19 O 4.882773 1.701910 2.610611 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349162 -0.985996 1.704304 2 6 0 -0.139554 -1.910873 0.862517 3 1 0 -0.292911 -2.955387 1.087781 4 1 0 0.656739 -1.171910 2.726041 5 6 0 0.458287 0.401502 1.164381 6 1 0 0.847581 1.136732 1.890709 7 6 0 -0.459758 -1.404266 -0.528286 8 1 0 -0.820151 -2.180393 -1.232709 9 6 0 -0.851773 0.822434 0.542775 10 6 0 -1.376223 -0.188988 -0.408800 11 6 0 -1.441903 1.986097 0.826449 12 6 0 -2.509960 -0.086655 -1.102706 13 1 0 -3.172612 0.766316 -1.038164 14 1 0 -2.856484 -0.840311 -1.795925 15 1 0 -2.369276 2.308735 0.375064 16 1 0 -1.035152 2.709944 1.516926 17 16 0 1.629867 0.257126 -0.297839 18 8 0 1.560605 1.515717 -1.026570 19 8 0 0.788734 -0.976627 -1.114444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574308 1.1201582 0.9690977 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.659821213705 -1.863263205352 3.220668681511 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 -0.263719497165 -3.611026935729 1.629920211303 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 H3 Shell 3 S 6 bf 9 - 9 -0.553521549421 -5.584871391061 2.055608889959 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 H4 Shell 4 S 6 bf 10 - 10 1.241056896689 -2.214588471584 5.151470690395 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 C5 Shell 5 SP 6 bf 11 - 14 0.866036584601 0.758728529934 2.200361831868 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 H6 Shell 6 S 6 bf 15 - 15 1.601696131962 2.148112333886 3.572922028952 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 C7 Shell 7 SP 6 bf 16 - 19 -0.868816392734 -2.653677611754 -0.998315573538 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 H8 Shell 8 S 6 bf 20 - 20 -1.549861362426 -4.120345375815 -2.329481957526 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 C9 Shell 9 SP 6 bf 21 - 24 -1.609616866299 1.554174447752 1.025696840629 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 C10 Shell 10 SP 6 bf 25 - 28 -2.600684352362 -0.357134736849 -0.772520489285 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 29 - 32 -2.724801266244 3.753180189448 1.561762277957 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 C12 Shell 12 SP 6 bf 33 - 36 -4.743137639946 -0.163753784833 -2.083813177161 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 H13 Shell 13 S 6 bf 37 - 37 -5.995367405821 1.448126894744 -1.961846114384 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 -5.397973016942 -1.587957699547 -3.393805507364 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 H15 Shell 15 S 6 bf 39 - 39 -4.477282549613 4.362876472316 0.708767653753 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 H16 Shell 16 S 6 bf 40 - 40 -1.956153425525 5.121051944111 2.866573905422 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 S17 Shell 17 SPD 6 bf 41 - 49 3.080003192037 0.485898596583 -0.562833720884 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 O18 Shell 18 SP 6 bf 50 - 53 2.949116993596 2.864290031561 -1.939935583933 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 O19 Shell 19 SP 6 bf 54 - 57 1.490491069800 -1.845557982571 -2.105993625412 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 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 352.8290710184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587362511E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.01 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 -- -1.17309 -1.11264 -1.03899 -1.01207 -0.98351 Alpha occ. eigenvalues -- -0.90312 -0.86575 -0.79891 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64589 -0.63747 -0.61304 -0.59770 -0.55692 Alpha occ. eigenvalues -- -0.54781 -0.52787 -0.51912 -0.50482 -0.49426 Alpha occ. eigenvalues -- -0.47266 -0.46710 -0.45290 -0.43335 -0.40922 Alpha occ. eigenvalues -- -0.39726 -0.38788 -0.36012 -0.32185 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01789 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11652 0.12696 0.13545 Alpha virt. eigenvalues -- 0.13603 0.14832 0.18331 0.18882 0.20155 Alpha virt. eigenvalues -- 0.20268 0.20385 0.20426 0.20695 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22385 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23517 0.26764 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11264 -1.03899 -1.01207 -0.98351 1 1 C 1S 0.19206 -0.24176 -0.09652 0.42537 -0.11801 2 1PX -0.01440 0.03862 0.01888 -0.01313 0.04367 3 1PY 0.03311 0.01111 -0.05242 -0.00769 0.12816 4 1PZ -0.08728 0.08987 0.00070 -0.06079 0.04413 5 2 C 1S 0.17491 -0.27791 0.00465 0.27684 -0.30036 6 1PX 0.01779 -0.01206 0.01514 0.06688 0.02354 7 1PY 0.08763 -0.09791 -0.02365 0.08491 -0.02182 8 1PZ -0.02627 0.03714 -0.06061 0.12406 0.02414 9 3 H 1S 0.04188 -0.08233 0.00574 0.09556 -0.12743 10 4 H 1S 0.04960 -0.06928 -0.03829 0.16653 -0.03875 11 5 C 1S 0.28088 -0.14193 -0.20766 0.26631 0.19897 12 1PX -0.00429 0.07517 0.09082 0.02388 -0.04853 13 1PY -0.04016 0.08363 -0.03690 -0.11086 0.09283 14 1PZ -0.09241 -0.01366 -0.00226 0.05628 -0.02587 15 6 H 1S 0.08802 -0.03188 -0.09524 0.10514 0.10480 16 7 C 1S 0.22358 -0.33400 0.13873 -0.14169 -0.26737 17 1PX 0.06405 -0.04644 0.18653 0.03312 0.13110 18 1PY 0.07650 -0.04933 -0.00387 -0.08529 0.04348 19 1PZ 0.03635 -0.04554 -0.08131 0.13520 -0.07855 20 8 H 1S 0.05780 -0.11221 0.05472 -0.08307 -0.13206 21 9 C 1S 0.20705 -0.17589 -0.39825 -0.10736 0.30647 22 1PX 0.06394 0.00094 0.04203 0.13483 0.01798 23 1PY -0.05387 0.06565 -0.04444 -0.02536 0.15544 24 1PZ -0.01202 0.01200 -0.01088 0.10156 0.08495 25 10 C 1S 0.17645 -0.24554 -0.24633 -0.37329 -0.20963 26 1PX 0.07434 -0.05245 0.06644 0.10904 0.06551 27 1PY -0.00755 0.03896 -0.10341 -0.02044 0.14316 28 1PZ 0.03171 -0.02197 -0.04872 0.09203 0.09312 29 11 C 1S 0.06492 -0.06302 -0.30859 -0.12957 0.35027 30 1PX 0.02933 -0.01289 -0.04944 0.01615 0.06919 31 1PY -0.04180 0.04180 0.11169 0.04106 -0.07971 32 1PZ -0.00968 0.00959 0.02881 0.04082 -0.00369 33 12 C 1S 0.04779 -0.10526 -0.19783 -0.38432 -0.23522 34 1PX 0.03655 -0.05634 -0.05614 -0.10651 -0.06226 35 1PY -0.00326 0.01252 -0.02148 0.00545 0.05231 36 1PZ 0.01943 -0.03229 -0.05839 -0.06046 -0.01986 37 13 H 1S 0.01419 -0.03215 -0.08933 -0.14876 -0.06588 38 14 H 1S 0.01494 -0.03803 -0.05866 -0.14593 -0.11138 39 15 H 1S 0.01770 -0.02296 -0.11709 -0.07415 0.11967 40 16 H 1S 0.02277 -0.01768 -0.11006 -0.03093 0.14831 41 17 S 1S 0.52356 0.27557 0.06823 0.03636 0.07417 42 1PX -0.16422 0.03685 -0.04451 -0.00561 -0.08424 43 1PY 0.11608 0.25327 -0.13550 0.00446 -0.14245 44 1PZ -0.07546 -0.14133 -0.08504 0.10369 0.03360 45 1D 0 -0.00735 -0.00600 -0.00679 0.00883 0.00351 46 1D+1 -0.00534 0.00452 0.01424 -0.01371 0.00090 47 1D-1 -0.03222 -0.04494 0.01446 -0.00070 0.03590 48 1D+2 -0.03504 -0.04623 -0.00448 0.00587 0.01435 49 1D-2 0.01172 -0.00736 0.01863 -0.00315 0.01020 50 18 O 1S 0.39591 0.50375 -0.06027 -0.05326 -0.24219 51 1PX -0.01766 0.01551 -0.00395 -0.00009 -0.02207 52 1PY -0.20270 -0.19130 -0.00573 0.01459 0.03570 53 1PZ 0.11894 0.11188 -0.02592 0.01018 -0.02479 54 19 O 1S 0.30119 -0.21545 0.60740 -0.26023 0.34492 55 1PX -0.03880 0.12744 -0.06877 0.07615 0.07518 56 1PY 0.09014 0.06137 0.01324 -0.00366 0.07354 57 1PZ 0.11833 -0.08197 0.09940 -0.00182 0.02976 6 7 8 9 10 O O O O O Eigenvalues -- -0.90312 -0.86575 -0.79891 -0.78178 -0.71129 1 1 C 1S -0.12169 0.29835 -0.19123 -0.15807 -0.23642 2 1PX -0.06773 -0.02332 -0.07386 0.05045 -0.09731 3 1PY -0.14737 -0.21918 -0.18188 0.02666 -0.05527 4 1PZ -0.03707 0.03159 -0.12971 -0.05552 -0.15011 5 2 C 1S 0.24486 0.25756 0.20432 0.09795 0.25379 6 1PX -0.04536 0.09322 -0.03768 -0.03836 -0.04307 7 1PY -0.05200 -0.00884 -0.04216 -0.10092 -0.18154 8 1PZ -0.10944 0.22485 -0.01668 -0.16445 -0.06085 9 3 H 1S 0.13047 0.14180 0.11736 0.08654 0.22420 10 4 H 1S -0.07001 0.16999 -0.15529 -0.09667 -0.21091 11 5 C 1S -0.25416 -0.25369 -0.25974 0.11406 0.14310 12 1PX -0.09725 0.02543 -0.00983 0.20741 -0.15372 13 1PY 0.07358 -0.09298 -0.00724 0.09502 0.20636 14 1PZ -0.00916 0.07600 -0.23579 -0.02901 -0.08233 15 6 H 1S -0.10480 -0.11214 -0.21330 0.12166 0.08074 16 7 C 1S 0.29094 -0.27960 -0.07777 0.18772 -0.12151 17 1PX 0.05505 0.08617 -0.09396 -0.02388 0.15168 18 1PY -0.10885 -0.05122 0.03997 -0.19328 -0.17699 19 1PZ 0.03274 0.04377 0.22753 0.01287 0.11048 20 8 H 1S 0.14420 -0.12940 -0.11472 0.16651 -0.05010 21 9 C 1S 0.13920 -0.08709 0.10097 -0.23440 0.21441 22 1PX -0.10231 -0.17590 -0.08174 0.05825 0.15816 23 1PY 0.16712 0.16065 -0.08140 0.21388 -0.01254 24 1PZ 0.03934 0.00574 -0.14266 0.11807 0.08651 25 10 C 1S -0.13210 -0.09598 0.13884 -0.23085 -0.18982 26 1PX 0.15618 -0.21669 0.08161 -0.10682 -0.08207 27 1PY -0.04158 0.10678 0.06965 -0.15819 0.15104 28 1PZ 0.09458 -0.06587 0.12669 -0.15695 0.06397 29 11 C 1S 0.35740 0.25580 -0.04408 0.23129 -0.22786 30 1PX 0.01895 -0.05856 -0.02282 -0.01656 0.15201 31 1PY -0.02915 0.02646 -0.05057 0.15040 -0.18570 32 1PZ -0.00134 -0.01495 -0.05659 0.06243 -0.01126 33 12 C 1S -0.34289 0.26816 -0.15566 0.18071 0.19696 34 1PX -0.02575 -0.05545 0.06135 -0.11029 -0.19201 35 1PY 0.00344 0.04801 0.02959 -0.05133 0.06715 36 1PZ -0.01155 -0.00375 0.06914 -0.10094 -0.07641 37 13 H 1S -0.14254 0.16699 -0.07963 0.10330 0.18449 38 14 H 1S -0.14973 0.11592 -0.12185 0.16339 0.13555 39 15 H 1S 0.14669 0.15816 -0.00973 0.13270 -0.20946 40 16 H 1S 0.15737 0.11016 -0.06684 0.18573 -0.15584 41 17 S 1S -0.21761 -0.00709 0.33609 0.32340 -0.13910 42 1PX 0.08114 0.04393 -0.06035 -0.02779 -0.02142 43 1PY 0.12336 -0.07304 -0.15263 -0.02174 0.03149 44 1PZ -0.08697 -0.13923 -0.05448 0.14792 0.01484 45 1D 0 -0.01272 -0.00577 -0.00589 0.00956 -0.00411 46 1D+1 0.00621 0.02021 0.01365 -0.01445 -0.00825 47 1D-1 -0.03086 0.00424 0.03084 0.01176 0.00714 48 1D+2 -0.01380 -0.01988 0.00467 0.00799 -0.00044 49 1D-2 -0.01008 0.01290 0.01617 -0.00282 -0.00902 50 18 O 1S 0.26607 0.06957 -0.32432 -0.28588 0.10073 51 1PX 0.01780 0.01647 -0.01963 -0.00501 -0.01564 52 1PY 0.00704 -0.02071 -0.10723 -0.07443 0.07162 53 1PZ -0.00606 -0.03375 0.01863 0.08736 -0.01647 54 19 O 1S -0.03133 0.24641 -0.15915 -0.17737 0.10968 55 1PX -0.16342 0.16545 0.24940 0.00999 0.05328 56 1PY -0.14717 0.05520 0.23758 -0.00819 -0.10396 57 1PZ -0.00918 -0.02199 0.10405 0.08501 -0.01883 11 12 13 14 15 O O O O O Eigenvalues -- -0.64589 -0.63747 -0.61304 -0.59770 -0.55692 1 1 C 1S -0.00877 -0.06796 -0.12837 -0.07040 -0.03100 2 1PX -0.03951 -0.12336 0.06286 -0.08337 0.07849 3 1PY 0.09728 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0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.73931 52 1PY 0.00000 1.41160 53 1PZ 0.00000 0.00000 1.61880 54 19 O 1S 0.00000 0.00000 0.00000 1.88033 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42527 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.61773 57 1PZ 0.00000 1.64898 Gross orbital populations: 1 1 1 C 1S 1.10958 2 1PX 0.99169 3 1PY 0.94889 4 1PZ 1.04550 5 2 C 1S 1.12913 6 1PX 1.03401 7 1PY 1.07396 8 1PZ 1.01317 9 3 H 1S 0.83579 10 4 H 1S 0.85032 11 5 C 1S 1.13435 12 1PX 1.08976 13 1PY 1.06044 14 1PZ 1.13002 15 6 H 1S 0.82108 16 7 C 1S 1.10019 17 1PX 0.81679 18 1PY 0.97641 19 1PZ 0.95004 20 8 H 1S 0.85107 21 9 C 1S 1.08587 22 1PX 0.92594 23 1PY 0.95256 24 1PZ 0.94798 25 10 C 1S 1.10902 26 1PX 0.97873 27 1PY 0.97775 28 1PZ 0.98158 29 11 C 1S 1.12037 30 1PX 1.10697 31 1PY 1.04195 32 1PZ 1.09080 33 12 C 1S 1.12110 34 1PX 1.03342 35 1PY 1.12307 36 1PZ 1.03428 37 13 H 1S 0.83928 38 14 H 1S 0.84307 39 15 H 1S 0.83723 40 16 H 1S 0.83918 41 17 S 1S 1.85371 42 1PX 1.03360 43 1PY 0.76824 44 1PZ 0.80305 45 1D 0 0.06485 46 1D+1 0.05176 47 1D-1 0.06992 48 1D+2 0.08303 49 1D-2 0.09443 50 18 O 1S 1.88305 51 1PX 1.73931 52 1PY 1.41160 53 1PZ 1.61880 54 19 O 1S 1.88033 55 1PX 1.42527 56 1PY 1.61773 57 1PZ 1.64898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095660 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250274 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.835794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414573 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821075 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.843435 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851070 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.912347 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360093 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.311875 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843071 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837228 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839176 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822584 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652768 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572308 Mulliken charges: 1 1 C -0.095660 2 C -0.250274 3 H 0.164206 4 H 0.149681 5 C -0.414573 6 H 0.178925 7 C 0.156565 8 H 0.148930 9 C 0.087653 10 C -0.047072 11 C -0.360093 12 C -0.311875 13 H 0.160722 14 H 0.156929 15 H 0.162772 16 H 0.160824 17 S 1.177416 18 O -0.652768 19 O -0.572308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054021 2 C -0.086068 5 C -0.235648 7 C 0.305495 9 C 0.087653 10 C -0.047072 11 C -0.036497 12 C 0.005775 17 S 1.177416 18 O -0.652768 19 O -0.572308 APT charges: 1 1 C -0.051547 2 C -0.365574 3 H 0.202682 4 H 0.173219 5 C -0.547228 6 H 0.170825 7 C 0.368568 8 H 0.104707 9 C 0.177713 10 C -0.046643 11 C -0.468765 12 C -0.393511 13 H 0.170126 14 H 0.202117 15 H 0.175462 16 H 0.205946 17 S 1.409531 18 O -0.714764 19 O -0.772857 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121672 2 C -0.162892 5 C -0.376403 7 C 0.473274 9 C 0.177713 10 C -0.046643 11 C -0.087356 12 C -0.021268 17 S 1.409531 18 O -0.714764 19 O -0.772857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7583 Y= -1.5153 Z= 3.5031 Tot= 3.8914 N-N= 3.528290710184D+02 E-N=-6.337292007870D+02 KE=-3.453688569109D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998907 2 O -1.112642 -0.981342 3 O -1.038992 -0.956389 4 O -1.012070 -1.000980 5 O -0.983507 -0.946116 6 O -0.903116 -0.878562 7 O -0.865750 -0.847382 8 O -0.798906 -0.728218 9 O -0.781777 -0.749543 10 O -0.711285 -0.715774 11 O -0.645887 -0.621691 12 O -0.637469 -0.551051 13 O -0.613045 -0.595427 14 O -0.597704 -0.544875 15 O -0.556923 -0.514887 16 O -0.547810 -0.455879 17 O -0.527865 -0.491409 18 O -0.519122 -0.510231 19 O -0.504819 -0.471645 20 O -0.494262 -0.420994 21 O -0.472660 -0.400727 22 O -0.467105 -0.398231 23 O -0.452904 -0.421627 24 O -0.433348 -0.421742 25 O -0.409218 -0.345614 26 O -0.397258 -0.289695 27 O -0.387877 -0.366420 28 O -0.360124 -0.364162 29 O -0.321847 -0.278925 30 V -0.008854 -0.212756 31 V -0.001716 -0.250510 32 V 0.017886 -0.189960 33 V 0.034455 -0.195005 34 V 0.041617 -0.142437 35 V 0.063331 -0.236840 36 V 0.113743 -0.216543 37 V 0.116523 -0.147284 38 V 0.126958 -0.229988 39 V 0.135449 -0.201827 40 V 0.136030 -0.215782 41 V 0.148321 -0.241062 42 V 0.183305 -0.237961 43 V 0.188825 -0.256876 44 V 0.201548 -0.213386 45 V 0.202677 -0.185767 46 V 0.203847 -0.173284 47 V 0.204263 -0.194259 48 V 0.206954 -0.169347 49 V 0.209792 -0.164468 50 V 0.211832 -0.214926 51 V 0.213476 -0.223898 52 V 0.221163 -0.246242 53 V 0.223850 -0.241917 54 V 0.228167 -0.129186 55 V 0.232253 -0.122710 56 V 0.235165 -0.246432 57 V 0.267641 -0.036091 Total kinetic energy from orbitals=-3.453688569109D+01 Exact polarizability: 89.178 7.485 110.074 9.812 12.781 79.783 Approx polarizability: 63.266 7.824 92.941 9.989 9.838 63.860 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4874 -3.1049 -0.9864 0.0143 0.0530 0.3494 Low frequencies --- 55.1534 111.0665 177.4275 Diagonal vibrational polarizability: 31.2522299 11.5968439 24.4048346 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.1522 111.0665 177.4275 Red. masses -- 4.0821 6.3253 5.3407 Frc consts -- 0.0073 0.0460 0.0991 IR Inten -- 0.3154 4.3191 4.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 3 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 4 1 0.06 0.06 0.03 -0.03 -0.17 0.02 0.30 0.02 0.00 5 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 7 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 8 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 9 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 10 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 13 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 14 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 15 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.4539 293.3036 302.6694 Red. masses -- 7.1016 6.4122 3.2792 Frc consts -- 0.2146 0.3250 0.1770 IR Inten -- 14.6418 5.2901 5.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 3 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 4 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 5 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 6 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 7 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 8 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 9 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 10 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 11 6 -0.01 0.08 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 12 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 13 1 0.05 0.09 -0.03 -0.04 -0.15 -0.26 -0.10 -0.35 -0.25 14 1 0.10 0.15 -0.14 0.14 -0.17 -0.15 0.27 -0.38 -0.03 15 1 0.06 0.11 -0.21 0.20 0.16 0.16 0.14 0.24 0.26 16 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 17 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 18 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 19 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4447 363.7064 392.3564 Red. masses -- 3.5143 6.8754 2.6569 Frc consts -- 0.2471 0.5359 0.2410 IR Inten -- 0.9075 35.0317 2.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 3 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 4 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 1 -0.11 0.06 -0.04 0.02 0.06 -0.04 0.13 -0.10 0.09 7 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 8 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 9 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 10 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 11 6 0.05 0.08 0.09 0.03 -0.19 -0.07 -0.14 0.04 -0.08 12 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 13 1 -0.20 -0.18 -0.20 -0.01 0.10 -0.14 -0.10 -0.27 -0.14 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.3805 470.6005 512.2489 Red. masses -- 3.3229 2.9860 3.6130 Frc consts -- 0.3884 0.3896 0.5586 IR Inten -- 12.1621 7.9588 10.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.03 0.02 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 3 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 4 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 5 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 7 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 8 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 9 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 10 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 13 1 0.12 0.06 -0.10 -0.18 -0.16 0.40 -0.31 -0.14 0.04 14 1 -0.23 -0.23 0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 15 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 16 1 -0.29 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0259 614.5428 618.2415 Red. masses -- 2.7397 1.8405 1.2964 Frc consts -- 0.5099 0.4095 0.2919 IR Inten -- 9.0235 6.2747 5.0507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 2 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 3 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.10 -0.07 0.03 4 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 5 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 6 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 7 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 8 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 9 6 0.16 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 10 6 -0.05 0.04 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 12 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 13 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 14 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 15 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 16 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 18 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 16 17 18 A A A Frequencies -- 630.6239 698.0030 751.2488 Red. masses -- 6.4410 3.5353 4.7990 Frc consts -- 1.5092 1.0148 1.5958 IR Inten -- 59.8143 47.4216 3.1302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 3 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 4 1 -0.25 0.07 0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 1 0.04 -0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 7 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 8 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 9 6 0.00 -0.02 0.06 -0.03 -0.02 -0.01 0.18 0.17 -0.28 10 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 13 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 14 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.2900 837.6137 864.4137 Red. masses -- 2.3218 3.9193 1.8629 Frc consts -- 0.9227 1.6201 0.8202 IR Inten -- 13.9953 3.1130 15.1749 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 3 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 4 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 1 0.06 -0.03 0.24 0.04 -0.08 -0.12 0.33 -0.07 -0.11 7 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 8 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 9 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 10 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 13 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 14 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 15 1 -0.04 -0.03 -0.01 -0.08 0.24 0.13 -0.02 -0.13 -0.12 16 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.26 0.27 0.00 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0293 948.7894 966.9249 Red. masses -- 1.7884 1.5849 1.5871 Frc consts -- 0.9153 0.8406 0.8743 IR Inten -- 7.3179 9.8178 3.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 3 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 4 1 -0.18 -0.05 0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.23 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 7 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 8 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 9 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 10 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 13 1 0.41 0.20 0.38 -0.20 -0.09 -0.19 0.02 0.01 0.03 14 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 15 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.5893 1035.9668 1041.9630 Red. masses -- 1.3834 3.1372 1.4166 Frc consts -- 0.8640 1.9837 0.9061 IR Inten -- 15.1336 65.9738 133.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 3 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 4 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 6 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.07 7 6 -0.02 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 8 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 9 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 10 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 12 6 0.03 0.02 -0.04 0.02 0.10 -0.05 -0.08 -0.05 0.12 13 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 14 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 16 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8137 1073.8723 1091.7320 Red. masses -- 2.0718 2.3435 1.9601 Frc consts -- 1.3737 1.5923 1.3764 IR Inten -- 9.6549 138.8730 118.6006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 3 1 0.00 0.13 0.00 0.14 0.02 0.31 -0.11 -0.06 -0.20 4 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 5 6 0.01 -0.09 -0.03 0.02 -0.05 -0.02 -0.06 0.06 0.04 6 1 -0.05 -0.35 0.28 -0.23 -0.34 0.42 0.45 0.43 -0.64 7 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 8 1 0.02 -0.44 0.60 -0.10 0.27 -0.33 -0.11 0.02 0.03 9 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 10 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 13 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 14 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.3776 1145.9369 1195.3968 Red. masses -- 1.7424 1.1687 1.4652 Frc consts -- 1.2840 0.9042 1.2336 IR Inten -- 52.3633 3.5537 6.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.00 0.00 -0.02 3 1 0.17 0.10 0.39 -0.23 -0.09 -0.51 0.01 0.01 0.09 4 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 1 0.73 -0.30 -0.21 0.22 -0.21 0.10 -0.32 0.32 -0.18 7 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.02 0.01 8 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.31 -0.05 9 6 0.05 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 10 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 13 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.05 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.5821 1225.2028 1257.9905 Red. masses -- 1.4968 2.2663 1.8275 Frc consts -- 1.2669 2.0044 1.7040 IR Inten -- 20.3478 13.8377 41.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 3 1 -0.11 0.01 -0.15 0.12 0.03 0.54 -0.01 -0.02 -0.02 4 1 -0.03 -0.03 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 1 0.13 -0.21 0.15 0.06 0.02 -0.01 0.27 -0.47 0.34 7 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 8 1 0.62 0.28 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 9 6 -0.04 -0.01 -0.02 -0.06 -0.01 -0.05 0.01 0.00 0.02 10 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 11 6 0.01 0.02 0.01 0.02 0.02 0.02 0.02 -0.02 0.00 12 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 13 1 -0.03 -0.02 -0.01 0.09 0.05 0.05 0.02 0.01 0.01 14 1 0.14 -0.06 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.4513 1312.6167 1330.4691 Red. masses -- 2.2482 2.4391 1.1566 Frc consts -- 2.2782 2.4760 1.2063 IR Inten -- 16.3587 0.3230 18.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 2 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 3 1 -0.22 -0.13 -0.58 -0.05 -0.05 -0.21 0.01 0.00 0.00 4 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 -0.01 -0.03 0.00 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 6 1 -0.10 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 7 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 8 1 -0.04 -0.01 -0.03 0.14 -0.15 0.02 -0.06 0.04 -0.02 9 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 10 6 0.00 -0.01 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 13 1 -0.02 -0.02 -0.04 0.37 0.26 0.41 0.28 0.23 0.33 14 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 15 1 0.00 0.16 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 1 -0.08 0.07 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7487 1736.7480 1791.2824 Red. masses -- 1.4474 8.5767 9.7437 Frc consts -- 1.5560 15.2420 18.4205 IR Inten -- 40.2452 6.4443 6.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 3 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 4 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 5 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.02 6 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 7 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.01 0.00 -0.01 8 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 9 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 10 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.24 -0.07 0.12 11 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 12 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.12 13 1 0.22 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 14 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.01 -0.12 -0.08 15 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 16 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.0218 2705.6197 2720.5196 Red. masses -- 9.9189 1.0676 1.0706 Frc consts -- 19.0195 4.6045 4.6686 IR Inten -- 0.4904 55.4896 38.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 7 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 8 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 9 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 6 -0.43 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.03 0.00 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 1 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 16 1 0.01 0.10 0.06 0.00 0.00 0.00 -0.07 -0.16 -0.14 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7694 2729.4351 2757.7309 Red. masses -- 1.0943 1.0932 1.0723 Frc consts -- 4.7834 4.7986 4.8046 IR Inten -- 79.4902 76.6332 100.6506 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.44 -0.09 4 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 14 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 15 1 -0.10 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 -0.03 -0.07 -0.06 0.20 0.45 0.39 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9239 2781.1038 2789.7583 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9014 4.8097 4.8371 IR Inten -- 157.4662 169.5018 124.2033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 4 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.03 0.01 -0.02 0.05 0.01 12 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 13 1 -0.05 0.06 0.00 -0.37 0.47 0.04 0.19 -0.24 -0.02 14 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 15 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 16 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.527271611.148441862.29028 X 0.99515 -0.07493 0.06374 Y 0.07162 0.99604 0.05273 Z -0.06744 -0.04791 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06515 0.05376 0.04651 Rotational constants (GHZ): 1.35743 1.12016 0.96910 Zero-point vibrational energy 353108.8 (Joules/Mol) 84.39503 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.35 159.80 255.28 325.82 422.00 (Kelvin) 435.47 497.02 523.29 564.51 640.80 677.09 737.01 808.63 884.19 889.51 907.33 1004.27 1080.88 1181.65 1205.14 1243.70 1340.98 1365.09 1391.19 1481.35 1490.52 1499.15 1526.27 1545.06 1570.76 1609.09 1648.75 1719.91 1724.49 1762.79 1809.97 1886.88 1888.56 1914.25 1943.42 2498.79 2577.25 2595.58 3892.78 3914.22 3918.89 3927.04 3967.75 3989.61 4001.38 4013.83 Zero-point correction= 0.134492 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099654 Sum of electronic and zero-point Energies= 0.102133 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067295 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.976 95.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.014 24.472 Vibration 1 0.596 1.976 4.624 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.355 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.487 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.145412D-45 -45.837398 -105.544510 Total V=0 0.105806D+17 16.024511 36.897801 Vib (Bot) 0.237575D-59 -59.624199 -137.289792 Vib (Bot) 1 0.374626D+01 0.573598 1.320759 Vib (Bot) 2 0.184363D+01 0.265673 0.611735 Vib (Bot) 3 0.113301D+01 0.054235 0.124881 Vib (Bot) 4 0.871091D+00 -0.059937 -0.138009 Vib (Bot) 5 0.650818D+00 -0.186540 -0.429525 Vib (Bot) 6 0.627384D+00 -0.202466 -0.466196 Vib (Bot) 7 0.535665D+00 -0.271107 -0.624247 Vib (Bot) 8 0.502704D+00 -0.298687 -0.687753 Vib (Bot) 9 0.456799D+00 -0.340275 -0.783513 Vib (Bot) 10 0.386475D+00 -0.412878 -0.950687 Vib (Bot) 11 0.358242D+00 -0.445823 -1.026546 Vib (Bot) 12 0.317342D+00 -0.498473 -1.147776 Vib (Bot) 13 0.275994D+00 -0.559101 -1.287377 Vib (Bot) 14 0.239336D+00 -0.620992 -1.429887 Vib (Bot) 15 0.236982D+00 -0.625285 -1.439772 Vib (V=0) 0.172866D+03 2.237711 5.152519 Vib (V=0) 1 0.427948D+01 0.631391 1.453832 Vib (V=0) 2 0.241023D+01 0.382058 0.879720 Vib (V=0) 3 0.173843D+01 0.240158 0.552985 Vib (V=0) 4 0.150439D+01 0.177360 0.408388 Vib (V=0) 5 0.132071D+01 0.120807 0.278169 Vib (V=0) 6 0.130225D+01 0.114696 0.264096 Vib (V=0) 7 0.123276D+01 0.090878 0.209255 Vib (V=0) 8 0.120902D+01 0.082434 0.189811 Vib (V=0) 9 0.117725D+01 0.070868 0.163180 Vib (V=0) 10 0.113195D+01 0.053828 0.123943 Vib (V=0) 11 0.111509D+01 0.047310 0.108936 Vib (V=0) 12 0.109220D+01 0.038304 0.088198 Vib (V=0) 13 0.107112D+01 0.029836 0.068700 Vib (V=0) 14 0.105433D+01 0.022977 0.052905 Vib (V=0) 15 0.105332D+01 0.022559 0.051945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714968D+06 5.854287 13.479993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032862 0.000021339 0.000029415 2 6 -0.000005218 -0.000060216 -0.000028646 3 1 0.000013921 0.000014051 -0.000002763 4 1 0.000031053 0.000004182 -0.000001349 5 6 0.000017103 0.000052653 0.000088045 6 1 -0.000010618 -0.000023249 -0.000034153 7 6 0.000003330 -0.000077565 0.000004487 8 1 -0.000001316 0.000013181 0.000013288 9 6 -0.000068914 0.000082748 0.000048168 10 6 -0.000110410 0.000078675 -0.000199741 11 6 0.000030486 -0.000078205 -0.000034482 12 6 0.000081003 -0.000049892 0.000159393 13 1 0.000006143 -0.000001560 0.000012799 14 1 0.000008752 0.000007757 0.000013057 15 1 0.000013168 -0.000005166 -0.000003078 16 1 0.000001822 -0.000004584 -0.000004192 17 16 0.000113397 -0.000023765 -0.000120838 18 8 -0.000067362 0.000009908 0.000006963 19 8 -0.000023477 0.000039709 0.000053629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199741 RMS 0.000056297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212560 RMS 0.000028906 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 --- 0.00220 0.00756 0.01020 0.01127 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03557 0.03868 0.04373 0.04506 0.04941 Eigenvalues --- 0.05620 0.05752 0.08011 0.08483 0.08548 Eigenvalues --- 0.08719 0.09496 0.09669 0.09931 0.10450 Eigenvalues --- 0.10645 0.10690 0.13704 0.14378 0.15114 Eigenvalues --- 0.15567 0.16568 0.20024 0.25079 0.25914 Eigenvalues --- 0.26106 0.26828 0.26917 0.27071 0.27926 Eigenvalues --- 0.28086 0.28590 0.30250 0.32565 0.34547 Eigenvalues --- 0.36376 0.43387 0.48679 0.64532 0.77333 Eigenvalues --- 0.78197 Angle between quadratic step and forces= 72.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057704 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53734 -0.00005 0.00000 -0.00009 -0.00009 2.53725 R2 2.04677 -0.00003 0.00000 -0.00010 -0.00010 2.04666 R3 2.82106 -0.00001 0.00000 0.00002 0.00002 2.82109 R4 2.03992 -0.00001 0.00000 -0.00003 -0.00003 2.03988 R5 2.86187 0.00000 0.00000 0.00002 0.00002 2.86189 R6 2.08698 0.00004 0.00000 0.00020 0.00020 2.08719 R7 2.85332 -0.00001 0.00000 -0.00002 -0.00002 2.85330 R8 3.55124 0.00002 0.00000 -0.00009 -0.00009 3.55116 R9 2.09450 0.00002 0.00000 0.00008 0.00008 2.09459 R10 2.88521 -0.00004 0.00000 -0.00017 -0.00017 2.88504 R11 2.72880 0.00002 0.00000 0.00012 0.00012 2.72892 R12 2.80516 -0.00001 0.00000 -0.00014 -0.00014 2.80502 R13 2.52322 0.00010 0.00000 0.00014 0.00014 2.52336 R14 2.51932 0.00021 0.00000 0.00029 0.00029 2.51962 R15 2.04219 0.00001 0.00000 0.00000 0.00000 2.04219 R16 2.04069 0.00001 0.00000 0.00001 0.00001 2.04070 R17 2.04478 0.00001 0.00000 -0.00002 -0.00002 2.04475 R18 2.04285 0.00001 0.00000 0.00004 0.00004 2.04289 R19 2.75142 -0.00007 0.00000 -0.00016 -0.00016 2.75125 R20 3.21614 0.00007 0.00000 0.00042 0.00042 3.21656 A1 2.18529 0.00002 0.00000 0.00025 0.00025 2.18553 A2 2.02647 0.00000 0.00000 -0.00009 -0.00009 2.02638 A3 2.07141 -0.00002 0.00000 -0.00016 -0.00016 2.07125 A4 2.19862 0.00001 0.00000 0.00018 0.00018 2.19880 A5 2.00677 0.00000 0.00000 -0.00007 -0.00007 2.00670 A6 2.07749 -0.00001 0.00000 -0.00012 -0.00012 2.07737 A7 1.98959 -0.00001 0.00000 -0.00025 -0.00025 1.98935 A8 1.92259 -0.00001 0.00000 -0.00001 -0.00001 1.92258 A9 1.82925 0.00002 0.00000 0.00026 0.00026 1.82951 A10 1.97252 0.00000 0.00000 -0.00006 -0.00006 1.97246 A11 1.92103 -0.00002 0.00000 -0.00005 -0.00005 1.92098 A12 1.81523 0.00002 0.00000 0.00017 0.00017 1.81540 A13 2.00223 0.00000 0.00000 -0.00007 -0.00007 2.00216 A14 1.89791 0.00000 0.00000 0.00018 0.00018 1.89809 A15 1.86403 0.00000 0.00000 -0.00013 -0.00013 1.86389 A16 1.99537 0.00000 0.00000 0.00004 0.00004 1.99541 A17 1.80341 -0.00001 0.00000 -0.00009 -0.00009 1.80332 A18 1.89128 0.00001 0.00000 0.00005 0.00005 1.89132 A19 1.96113 0.00000 0.00000 -0.00009 -0.00009 1.96104 A20 2.14000 -0.00004 0.00000 -0.00018 -0.00018 2.13983 A21 2.18199 0.00004 0.00000 0.00027 0.00027 2.18226 A22 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A23 2.13037 -0.00002 0.00000 -0.00012 -0.00012 2.13025 A24 2.19175 0.00003 0.00000 0.00012 0.00012 2.19187 A25 2.15403 0.00001 0.00000 0.00005 0.00005 2.15408 A26 2.15740 0.00000 0.00000 -0.00002 -0.00002 2.15738 A27 1.97162 -0.00001 0.00000 -0.00003 -0.00003 1.97159 A28 2.15347 0.00001 0.00000 0.00008 0.00008 2.15355 A29 2.15658 0.00000 0.00000 -0.00005 -0.00005 2.15653 A30 1.97307 -0.00001 0.00000 -0.00003 -0.00003 1.97305 A31 1.86855 0.00001 0.00000 0.00007 0.00007 1.86861 A32 1.69201 -0.00004 0.00000 -0.00029 -0.00029 1.69172 A33 1.94226 0.00002 0.00000 0.00017 0.00017 1.94242 A34 2.03445 0.00000 0.00000 0.00000 0.00000 2.03446 D1 0.00225 -0.00001 0.00000 -0.00024 -0.00024 0.00201 D2 -3.11246 0.00000 0.00000 0.00038 0.00038 -3.11209 D3 -3.13259 -0.00001 0.00000 -0.00019 -0.00019 -3.13279 D4 0.03587 0.00000 0.00000 0.00043 0.00043 0.03630 D5 3.12415 -0.00001 0.00000 -0.00040 -0.00040 3.12375 D6 0.88551 0.00000 0.00000 -0.00011 -0.00011 0.88539 D7 -1.05751 -0.00003 0.00000 -0.00044 -0.00044 -1.05795 D8 -0.01116 -0.00001 0.00000 -0.00036 -0.00036 -0.01152 D9 -2.24981 0.00001 0.00000 -0.00006 -0.00006 -2.24987 D10 2.09036 -0.00002 0.00000 -0.00039 -0.00039 2.08997 D11 3.09627 -0.00001 0.00000 -0.00037 -0.00037 3.09590 D12 -0.92801 -0.00001 0.00000 -0.00021 -0.00021 -0.92822 D13 1.10949 0.00000 0.00000 -0.00014 -0.00014 1.10935 D14 -0.02045 0.00000 0.00000 0.00020 0.00020 -0.02025 D15 2.23846 0.00000 0.00000 0.00036 0.00036 2.23882 D16 -2.00723 0.00001 0.00000 0.00043 0.00043 -2.00680 D17 -0.87217 -0.00001 0.00000 -0.00065 -0.00065 -0.87282 D18 2.28032 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0.00000 0.00000 -0.00053 -0.00053 3.12242 D37 0.99981 0.00000 0.00000 -0.00055 -0.00055 0.99926 D38 -0.00313 0.00001 0.00000 0.00087 0.00087 -0.00226 D39 3.14156 0.00001 0.00000 0.00093 0.00093 -3.14070 D40 3.12725 0.00001 0.00000 0.00072 0.00072 3.12798 D41 -0.01124 0.00000 0.00000 0.00078 0.00078 -0.01046 D42 3.12024 -0.00001 0.00000 -0.00028 -0.00028 3.11996 D43 -0.00247 0.00000 0.00000 -0.00017 -0.00017 -0.00265 D44 -0.00905 -0.00001 0.00000 -0.00012 -0.00012 -0.00917 D45 -3.13176 0.00000 0.00000 -0.00001 -0.00001 -3.13177 D46 -3.13633 0.00000 0.00000 -0.00002 -0.00002 -3.13635 D47 -0.00790 -0.00001 0.00000 -0.00018 -0.00018 -0.00808 D48 0.00188 0.00000 0.00000 -0.00008 -0.00008 0.00180 D49 3.13031 0.00000 0.00000 -0.00024 -0.00024 3.13007 D50 0.06139 0.00001 0.00000 0.00079 0.00079 0.06218 D51 -1.88263 0.00001 0.00000 0.00080 0.00080 -1.88183 Item Value Threshold Converged? 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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 Sat Mar 24 15:23:03 2018.