Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels al der\endo\product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.90535 0.24972 1.09725 C -0.37912 0.24972 1.09725 C -1.24962 2.65785 1.09725 C -2.42309 1.68196 1.09803 H -2.27868 -0.29797 1.99984 H -3.0592 1.86377 2.00153 C 0.11938 0.98162 -0.14581 C -0.39899 2.41363 -0.14619 H -1.63071 3.7121 1.09728 H 0.00196 -0.80454 1.09725 C -0.80931 3.37003 -1.7298 H -0.45264 3.87442 -0.85615 H -0.45264 3.87442 -2.60346 C 0.20911 0.18758 -1.71876 H 0.56577 -0.82123 -1.71876 H 0.56579 0.69198 -2.59242 O 0.1195 0.98166 2.34023 S -0.39769 2.4141 2.3399 O -1.03445 1.68137 3.37284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,8) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,18) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.5229 estimate D2E/DX2 ! ! R13 R(7,14) 1.7643 estimate D2E/DX2 ! ! R14 R(8,11) 1.895 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,13) 1.07 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.523 estimate D2E/DX2 ! ! R20 R(18,19) 1.4175 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,10) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,17) 109.0639 estimate D2E/DX2 ! ! A9 A(10,2,17) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,8) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,18) 109.0651 estimate D2E/DX2 ! ! A13 A(8,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(8,3,18) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,18) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.8738 estimate D2E/DX2 ! ! A20 A(2,7,14) 121.7976 estimate D2E/DX2 ! ! A21 A(8,7,14) 116.1215 estimate D2E/DX2 ! ! A22 A(3,8,7) 109.8742 estimate D2E/DX2 ! ! A23 A(3,8,11) 118.6471 estimate D2E/DX2 ! ! A24 A(7,8,11) 123.2628 estimate D2E/DX2 ! ! A25 A(8,11,12) 58.8952 estimate D2E/DX2 ! ! A26 A(8,11,13) 148.0036 estimate D2E/DX2 ! ! A27 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A28 A(7,14,15) 116.1854 estimate D2E/DX2 ! ! A29 A(7,14,16) 122.1909 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.8743 estimate D2E/DX2 ! ! A32 A(3,18,17) 109.8738 estimate D2E/DX2 ! ! A33 A(3,18,19) 115.1578 estimate D2E/DX2 ! ! A34 A(17,18,19) 70.5003 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 59.4798 estimate D2E/DX2 ! ! D12 D(1,2,7,14) -81.3193 estimate D2E/DX2 ! ! D13 D(10,2,7,8) 179.9683 estimate D2E/DX2 ! ! D14 D(10,2,7,14) 39.1691 estimate D2E/DX2 ! ! D15 D(17,2,7,8) -59.5415 estimate D2E/DX2 ! ! D16 D(17,2,7,14) 159.6593 estimate D2E/DX2 ! ! D17 D(1,2,17,18) -59.5342 estimate D2E/DX2 ! ! D18 D(7,2,17,18) 59.4841 estimate D2E/DX2 ! ! D19 D(10,2,17,18) 179.9743 estimate D2E/DX2 ! ! D20 D(8,3,4,1) 59.4794 estimate D2E/DX2 ! ! D21 D(8,3,4,6) -179.3038 estimate D2E/DX2 ! ! D22 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D23 D(9,3,4,6) -58.8127 estimate D2E/DX2 ! ! D24 D(18,3,4,1) -59.5413 estimate D2E/DX2 ! ! D25 D(18,3,4,6) 61.6755 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -59.5417 estimate D2E/DX2 ! ! D27 D(4,3,8,11) 90.0045 estimate D2E/DX2 ! ! D28 D(9,3,8,7) 179.9679 estimate D2E/DX2 ! ! D29 D(9,3,8,11) -30.486 estimate D2E/DX2 ! ! D30 D(18,3,8,7) 59.4778 estimate D2E/DX2 ! ! D31 D(18,3,8,11) -150.976 estimate D2E/DX2 ! ! D32 D(4,3,18,17) 59.4837 estimate D2E/DX2 ! ! D33 D(4,3,18,19) -17.6683 estimate D2E/DX2 ! ! D34 D(8,3,18,17) -59.5352 estimate D2E/DX2 ! ! D35 D(8,3,18,19) -136.6872 estimate D2E/DX2 ! ! D36 D(9,3,18,17) 179.973 estimate D2E/DX2 ! ! D37 D(9,3,18,19) 102.821 estimate D2E/DX2 ! ! D38 D(2,7,8,3) 0.0517 estimate D2E/DX2 ! ! D39 D(2,7,8,11) -147.8107 estimate D2E/DX2 ! ! D40 D(14,7,8,3) 143.3043 estimate D2E/DX2 ! ! D41 D(14,7,8,11) -4.5581 estimate D2E/DX2 ! ! D42 D(2,7,14,15) -40.981 estimate D2E/DX2 ! ! D43 D(2,7,14,16) -179.4405 estimate D2E/DX2 ! ! D44 D(8,7,14,15) -179.5273 estimate D2E/DX2 ! ! D45 D(8,7,14,16) 42.0133 estimate D2E/DX2 ! ! D46 D(3,8,11,12) 65.8695 estimate D2E/DX2 ! ! D47 D(3,8,11,13) 142.5151 estimate D2E/DX2 ! ! D48 D(7,8,11,12) -148.8843 estimate D2E/DX2 ! ! D49 D(7,8,11,13) -72.2387 estimate D2E/DX2 ! ! D50 D(2,17,18,3) 0.0447 estimate D2E/DX2 ! ! D51 D(2,17,18,19) 110.626 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 -1.905351 0.249715 1.097251 2 6 0 -0.379118 0.249715 1.097251 3 6 0 -1.249624 2.657846 1.097251 4 6 0 -2.423089 1.681957 1.098032 5 1 0 -2.278675 -0.297969 1.999838 6 1 0 -3.059200 1.863766 2.001529 7 6 0 0.119379 0.981620 -0.145813 8 6 0 -0.398985 2.413633 -0.146195 9 1 0 -1.630712 3.712101 1.097283 10 1 0 0.001958 -0.804536 1.097253 11 6 0 -0.809308 3.370026 -1.729804 12 1 0 -0.452635 3.874424 -0.856152 13 1 0 -0.452635 3.874424 -2.603455 14 6 0 0.209115 0.187583 -1.718764 15 1 0 0.565769 -0.821227 -1.718764 16 1 0 0.565788 0.691981 -2.592415 17 8 0 0.119498 0.981660 2.340226 18 16 0 -0.397693 2.414102 2.339899 19 8 0 -1.034454 1.681367 3.372843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 C 2.915105 2.495815 1.526232 2.486051 3.935921 9 H 3.473261 3.681658 1.121018 2.179300 4.161144 10 H 2.179283 1.121010 3.681650 3.473255 2.504507 11 C 4.350849 4.232451 2.948443 3.667495 5.433549 12 H 4.366312 4.118216 2.435372 3.536727 5.375869 13 H 5.379974 5.180651 3.976240 4.731872 6.475615 14 C 3.522040 2.877468 4.019958 4.134730 4.500318 15 H 3.896575 3.157479 4.830067 4.809735 4.710909 16 H 4.462708 3.834330 4.557849 4.851066 5.491790 17 O 2.486110 1.526220 2.495813 2.915169 2.739443 18 S 2.915781 2.495815 1.526228 2.486061 3.317991 19 O 2.826023 2.767202 2.485584 2.665159 2.711272 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 C 3.462920 1.522945 0.000000 9 H 2.504911 3.473274 2.179314 0.000000 10 H 4.160317 2.179301 3.473259 4.802668 0.000000 11 C 4.610171 3.012635 1.894959 2.963805 5.106600 12 H 4.359274 3.033166 1.625062 2.286947 5.090689 13 H 5.660637 3.838687 2.859181 3.887117 5.982856 14 C 5.228007 1.764291 2.792501 4.872096 2.992852 15 H 5.847237 2.433865 3.723983 5.771111 2.871953 16 H 5.968077 2.503804 3.143067 5.249725 4.021333 17 O 3.316165 2.486039 2.915761 3.473248 2.179287 18 S 2.738792 2.915156 2.486094 2.179273 3.473258 19 O 2.452217 3.768542 3.650159 3.107664 3.525928 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 3.341445 3.843802 3.848817 0.000000 15 H 4.411073 4.881638 4.885588 1.070000 0.000000 16 H 3.131599 3.765599 3.341445 1.070000 1.747302 17 O 4.809586 4.348822 5.756336 4.136906 4.463739 18 S 4.200679 3.514300 5.154834 4.668871 5.279050 19 O 5.379522 4.799209 6.392507 5.449982 5.894756 16 17 18 19 16 H 0.000000 17 O 4.961254 0.000000 18 S 5.312412 1.522950 0.000000 19 O 6.254915 1.699261 1.417511 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 0.287455 -1.106076 1.432263 2 6 0 0.055979 -1.413150 -0.044731 3 6 0 0.223487 1.118338 0.302235 4 6 0 0.387852 0.399498 1.638511 5 1 0 1.228051 -1.607904 1.774954 6 1 0 1.379953 0.664305 2.085290 7 6 0 -1.237389 -0.740767 -0.496941 8 6 0 -1.138049 0.764761 -0.289871 9 1 0 0.296849 2.226594 0.454118 10 1 0 -0.017348 -2.521401 -0.196609 11 6 0 -2.626842 1.855138 0.140761 12 1 0 -1.810055 2.237209 -0.435244 13 1 0 -3.536953 2.316646 -0.181119 14 6 0 -2.817280 -1.464273 -0.191647 15 1 0 -2.886237 -2.523147 -0.329239 16 1 0 -3.727392 -1.002765 -0.513527 17 8 0 1.219602 -0.853775 -0.858630 18 16 0 1.318824 0.651935 -0.652792 19 8 0 2.425482 0.016111 -0.036049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7431355 0.9595777 0.8095158 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.543210342991 -2.090180382805 2.706584601051 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 0.105785443381 -2.670466241457 -0.084529950941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.422328285927 2.113352771781 0.571140956739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.732934315154 0.754941866816 3.096336190180 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 H5 Shell 5 S 6 bf 17 - 17 2.320680969469 -3.038499022328 3.354177229042 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 H6 Shell 6 S 6 bf 18 - 18 2.607732422291 1.255355377705 3.940627913260 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 19 - 22 -2.338325540224 -1.399847307626 -0.939082460978 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 C8 Shell 8 SP 6 bf 23 - 26 -2.150600616684 1.445189427331 -0.547777395653 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 H9 Shell 9 S 6 bf 27 - 27 0.560964221805 4.207652794079 0.858158798888 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 H10 Shell 10 S 6 bf 28 - 28 -0.032783441487 -4.764757225936 -0.371536747672 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 C11 Shell 11 SP 6 bf 29 - 32 -4.964011371041 3.505702626535 0.265999123854 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.420508363517 4.227711720114 -0.822492246010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -6.683873347558 4.377826982116 -0.342265687099 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 C14 Shell 14 SP 6 bf 35 - 38 -5.323888564837 -2.767075192966 -0.362160043733 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 H15 Shell 15 S 6 bf 39 - 39 -5.454196597823 -4.768056349541 -0.622172446397 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 -7.043750522678 -1.894950838244 -0.970424857435 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 O17 Shell 17 SP 6 bf 41 - 44 2.304712861159 -1.613400545558 -1.622575463504 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 S18 Shell 18 SPD 6 bf 45 - 53 2.492216264188 1.231978739013 -1.233597444578 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 O19 Shell 19 SP 6 bf 54 - 57 4.583497221902 0.030444462080 -0.068121907302 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 351.5898485039 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) = 0.658034912586 A.U. after 27 cycles NFock= 26 Conv=0.74D-08 -V/T= 1.0194 ********************************************************************** 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 -- -1.29396 -1.08719 -1.03860 -0.95737 -0.90841 Alpha occ. eigenvalues -- -0.86154 -0.84563 -0.78645 -0.76477 -0.70461 Alpha occ. eigenvalues -- -0.64504 -0.61820 -0.57577 -0.57508 -0.54032 Alpha occ. eigenvalues -- -0.53313 -0.52659 -0.50589 -0.49120 -0.47948 Alpha occ. eigenvalues -- -0.45513 -0.44519 -0.43210 -0.38130 -0.35651 Alpha occ. eigenvalues -- -0.34276 -0.32848 -0.31650 -0.30487 Alpha virt. eigenvalues -- -0.06972 -0.02937 -0.01316 0.01854 0.03939 Alpha virt. eigenvalues -- 0.05131 0.06335 0.09104 0.10457 0.12082 Alpha virt. eigenvalues -- 0.12384 0.13602 0.14136 0.15023 0.16314 Alpha virt. eigenvalues -- 0.17439 0.19564 0.20078 0.20300 0.21220 Alpha virt. eigenvalues -- 0.21389 0.21643 0.23006 0.27537 0.28174 Alpha virt. eigenvalues -- 0.28597 0.31042 0.33290 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.29396 -1.08719 -1.03860 -0.95737 -0.90841 1 1 C 1S 0.09187 0.20906 0.07342 0.41609 -0.21098 2 1PX 0.01531 -0.00760 -0.00126 0.01544 -0.08296 3 1PY 0.04433 0.06790 -0.03825 0.01158 -0.09471 4 1PZ -0.04892 -0.07475 -0.07165 -0.10812 -0.04997 5 2 C 1S 0.12490 0.24322 0.29361 0.40878 0.10945 6 1PX 0.04823 -0.04325 0.09531 -0.06214 -0.15739 7 1PY 0.08794 0.06723 0.05753 -0.02317 0.01142 8 1PZ -0.00728 0.03780 -0.08547 0.13806 -0.08034 9 3 C 1S 0.28145 0.43562 -0.25394 -0.23063 -0.06262 10 1PX 0.09409 -0.04994 -0.07194 0.00655 -0.15666 11 1PY -0.09532 -0.06200 -0.04106 -0.07760 0.01986 12 1PZ -0.05531 -0.00655 -0.00461 0.12664 -0.14247 13 4 C 1S 0.13728 0.26644 -0.10533 0.17478 -0.32749 14 1PX 0.02206 -0.01472 -0.02102 0.02169 -0.07796 15 1PY -0.00249 -0.00604 -0.06394 -0.15109 0.04368 16 1PZ -0.08927 -0.12073 0.04328 0.01351 0.01403 17 5 H 1S 0.03352 0.06522 0.03046 0.17538 -0.11597 18 6 H 1S 0.05782 0.08798 -0.05862 0.07738 -0.17353 19 7 C 1S 0.06475 0.20891 0.10820 0.19076 0.41818 20 1PX 0.05091 0.08668 0.07287 0.06601 -0.02511 21 1PY 0.02370 0.05125 -0.03322 -0.09560 0.05881 22 1PZ 0.01513 0.05080 0.00871 0.06471 0.03113 23 8 C 1S 0.09450 0.28704 -0.03863 -0.11848 0.37509 24 1PX 0.07379 0.11913 -0.03310 -0.05517 -0.05926 25 1PY -0.01760 -0.02888 -0.05921 -0.10639 -0.07400 26 1PZ 0.01375 0.04608 -0.02357 0.00077 -0.02815 27 9 H 1S 0.07773 0.15855 -0.13005 -0.12568 -0.02624 28 10 H 1S 0.02078 0.07449 0.10603 0.18376 0.05549 29 11 C 1S 0.00530 0.06083 -0.02945 -0.09562 0.27046 30 1PX 0.00713 0.03697 -0.01417 -0.03198 0.05775 31 1PY -0.00063 -0.00743 -0.00237 -0.00884 -0.00611 32 1PZ -0.00103 -0.01110 0.00515 0.02135 -0.05471 33 12 H 1S 0.01243 0.06846 -0.03190 -0.08859 0.19382 34 13 H 1S 0.00074 0.01669 -0.00982 -0.03854 0.11906 35 14 C 1S -0.00069 0.03031 0.01707 0.10266 0.33794 36 1PX 0.00334 0.02363 0.01339 0.03504 0.03614 37 1PY 0.00149 0.01039 -0.00064 -0.00372 0.01944 38 1PZ 0.00098 0.00118 -0.00180 -0.00359 -0.03327 39 15 H 1S -0.00024 0.01130 0.00984 0.05351 0.15953 40 16 H 1S -0.00057 0.00928 0.00386 0.03558 0.16367 41 17 O 1S 0.36483 -0.13706 0.69271 -0.25233 -0.09285 42 1PX -0.01536 -0.13669 -0.14954 -0.02208 -0.00680 43 1PY 0.20745 -0.09432 0.00191 -0.12263 0.01133 44 1PZ 0.09425 0.02856 0.05715 0.08884 -0.02582 45 18 S 1S 0.58839 -0.04401 -0.16928 -0.16281 0.01133 46 1PX 0.01504 -0.31388 -0.09382 0.20548 0.05597 47 1PY -0.21716 0.17633 -0.21091 -0.02501 -0.01825 48 1PZ 0.17570 0.05171 -0.17561 0.06526 -0.04221 49 1D 0 -0.02612 0.02035 -0.01624 0.01026 -0.01605 50 1D+1 0.00791 -0.05539 -0.00699 0.03788 0.02089 51 1D-1 -0.00075 0.01834 0.00939 -0.03810 -0.01000 52 1D+2 0.00032 0.00874 -0.06209 0.02927 0.02047 53 1D-2 -0.03244 0.02532 0.04940 -0.00920 -0.01299 54 19 O 1S 0.35001 -0.41695 -0.29857 0.35099 0.17855 55 1PX -0.22689 0.10477 0.06495 -0.02754 -0.00031 56 1PY 0.07933 -0.04996 -0.12071 0.03954 0.02666 57 1PZ -0.09116 0.11507 0.01336 0.00655 -0.04665 6 7 8 9 10 O O O O O Eigenvalues -- -0.86154 -0.84563 -0.78645 -0.76477 -0.70461 1 1 C 1S 0.16473 0.11255 -0.02925 -0.30907 0.29630 2 1PX 0.04332 0.06112 -0.02654 -0.03257 0.08043 3 1PY 0.04709 0.12749 0.17166 0.02375 -0.16035 4 1PZ 0.02811 0.11449 0.10234 -0.02396 -0.01934 5 2 C 1S -0.04680 -0.26376 -0.26853 0.09534 -0.05980 6 1PX 0.09372 0.05933 -0.11487 0.10001 0.20816 7 1PY 0.00613 0.01410 0.17548 -0.05166 -0.05413 8 1PZ 0.06210 0.04558 -0.01815 -0.22613 0.21694 9 3 C 1S -0.05678 -0.00289 -0.05565 0.23868 0.13691 10 1PX -0.15561 0.01887 -0.22616 -0.08120 -0.27189 11 1PY 0.01516 -0.01106 -0.16085 0.14199 0.10700 12 1PZ 0.10033 0.17129 0.10497 0.22058 -0.19383 13 4 C 1S 0.15472 0.32872 0.22296 0.11743 -0.26249 14 1PX -0.00087 0.05756 -0.03678 0.00469 -0.12661 15 1PY -0.05921 -0.02878 -0.03805 0.23700 -0.12973 16 1PZ 0.02030 0.02023 0.00503 -0.06368 -0.04074 17 5 H 1S 0.08843 0.06864 -0.04993 -0.16294 0.21660 18 6 H 1S 0.06963 0.17765 0.07906 0.07869 -0.21602 19 7 C 1S -0.14865 -0.06503 0.28085 -0.02990 -0.28253 20 1PX 0.01945 -0.22155 -0.00818 0.02730 -0.07207 21 1PY 0.09835 -0.02707 0.24566 -0.05152 0.12707 22 1PZ 0.00027 -0.01077 0.02025 -0.02208 0.00982 23 8 C 1S 0.20910 -0.05559 0.32318 0.00227 0.25005 24 1PX -0.11178 -0.08159 0.03944 0.06233 0.14177 25 1PY 0.14657 0.04526 -0.22995 0.05858 0.14892 26 1PZ 0.03012 0.02512 0.00584 0.06745 0.04432 27 9 H 1S -0.00182 0.01002 -0.11226 0.20110 0.09720 28 10 H 1S -0.03295 -0.12325 -0.21326 0.08519 -0.01864 29 11 C 1S 0.53590 0.12500 -0.28582 -0.11148 -0.21969 30 1PX 0.06385 -0.00138 0.04820 0.03024 0.13625 31 1PY 0.05517 0.00901 -0.09644 -0.01833 -0.07624 32 1PZ -0.09469 -0.01915 0.04805 0.02394 0.02411 33 12 H 1S 0.35416 0.06674 -0.15400 -0.04194 -0.03171 34 13 H 1S 0.26837 0.07012 -0.19936 -0.08137 -0.21141 35 14 C 1S -0.32109 0.56172 -0.13498 0.03300 0.08349 36 1PX 0.01109 -0.10054 0.07896 -0.01813 -0.13647 37 1PY 0.03615 -0.04733 0.08261 -0.02331 -0.04005 38 1PZ 0.03326 -0.05536 0.01199 -0.00575 -0.00007 39 15 H 1S -0.18089 0.30924 -0.11888 0.03169 0.07113 40 16 H 1S -0.15742 0.32230 -0.08766 0.01958 0.09911 41 17 O 1S 0.10461 0.16124 0.03983 0.23903 0.06370 42 1PX 0.04678 0.10759 0.11481 -0.13019 0.08992 43 1PY -0.05002 0.05174 0.12315 -0.35900 -0.07130 44 1PZ 0.01819 -0.03996 -0.08853 0.04198 0.05356 45 18 S 1S -0.18762 -0.08144 -0.17321 -0.31385 -0.09459 46 1PX 0.10740 0.02800 0.05545 0.08920 -0.01525 47 1PY -0.07750 -0.06394 -0.15258 0.06331 -0.00054 48 1PZ -0.02292 -0.02021 -0.08991 0.12973 -0.03206 49 1D 0 -0.00437 0.00523 -0.01100 0.01479 -0.02421 50 1D+1 0.02070 -0.00435 0.01193 0.01522 -0.00120 51 1D-1 -0.01513 0.00787 -0.00603 -0.01266 -0.00971 52 1D+2 -0.00483 -0.02993 -0.01145 0.03267 0.01177 53 1D-2 -0.00260 0.00677 0.00702 -0.01007 -0.02778 54 19 O 1S 0.16643 -0.07342 0.10329 0.37315 0.15237 55 1PX 0.01614 -0.00219 0.02854 0.11819 0.04837 56 1PY -0.03521 -0.04668 -0.07277 0.02035 -0.08703 57 1PZ -0.00186 0.00266 -0.03429 0.11152 -0.01458 11 12 13 14 15 O O O O O Eigenvalues -- -0.64504 -0.61820 -0.57577 -0.57508 -0.54032 1 1 C 1S 0.01704 0.13023 0.01902 -0.18862 0.08310 2 1PX -0.14292 0.17526 0.03121 0.01907 -0.18267 3 1PY -0.07833 -0.13284 -0.17574 -0.04756 0.13080 4 1PZ -0.07245 0.22513 -0.16734 -0.10278 -0.06465 5 2 C 1S 0.11043 -0.05874 -0.06581 0.13022 0.00659 6 1PX -0.29523 -0.02999 0.13127 0.15832 0.03896 7 1PY -0.19963 -0.17187 0.04607 -0.22622 -0.02865 8 1PZ 0.16025 -0.09712 0.22524 -0.00469 0.06459 9 3 C 1S 0.13828 -0.04119 0.08620 -0.14189 -0.00462 10 1PX -0.16322 0.15609 0.22294 -0.03778 -0.01936 11 1PY 0.22889 0.34794 0.07975 -0.12947 -0.08896 12 1PZ 0.22709 -0.12761 0.20992 0.09962 0.14143 13 4 C 1S 0.06362 0.00318 -0.15908 0.10273 0.04261 14 1PX -0.10756 0.19892 -0.02432 0.13657 -0.25214 15 1PY 0.14233 -0.01721 0.15011 0.17163 -0.10137 16 1PZ -0.03984 0.25333 -0.20157 0.05291 -0.16317 17 5 H 1S -0.05473 0.24798 0.04500 -0.09099 -0.12706 18 6 H 1S -0.02069 0.19278 -0.13022 0.17622 -0.20430 19 7 C 1S 0.03357 0.24685 0.17186 -0.14011 -0.06651 20 1PX 0.02976 -0.14969 -0.24003 -0.05267 -0.03182 21 1PY -0.22413 0.04318 0.14795 0.11413 0.09923 22 1PZ 0.08777 -0.07256 0.03752 -0.02490 0.05866 23 8 C 1S -0.08225 0.10586 -0.06101 0.23467 0.01176 24 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0.00000 0.00000 0.84597 39 15 H 1S 0.00000 0.00000 0.00000 0.87738 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 41 17 O 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 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.88726 42 1PX 0.00000 1.42828 43 1PY 0.00000 0.00000 1.44182 44 1PZ 0.00000 0.00000 0.00000 1.72436 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.76957 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 0.76605 47 1PY 0.00000 0.83962 48 1PZ 0.00000 0.00000 0.99029 49 1D 0 0.00000 0.00000 0.00000 0.04911 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07462 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.05415 52 1D+2 0.00000 0.11207 53 1D-2 0.00000 0.00000 0.10488 54 19 O 1S 0.00000 0.00000 0.00000 1.86543 55 1PX 0.00000 0.00000 0.00000 0.00000 1.60612 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 1.51308 57 1PZ 0.00000 1.73107 Gross orbital populations: 1 1 1 C 1S 1.20020 2 1PX 0.99344 3 1PY 1.04236 4 1PZ 0.97265 5 2 C 1S 1.11536 6 1PX 0.85804 7 1PY 1.07161 8 1PZ 0.91454 9 3 C 1S 1.12649 10 1PX 1.15594 11 1PY 1.19986 12 1PZ 1.11510 13 4 C 1S 1.18675 14 1PX 0.96772 15 1PY 0.98342 16 1PZ 0.94238 17 5 H 1S 0.81070 18 6 H 1S 0.82636 19 7 C 1S 1.26139 20 1PX 0.92289 21 1PY 0.97438 22 1PZ 0.96095 23 8 C 1S 1.33210 24 1PX 0.80827 25 1PY 0.99787 26 1PZ 0.78678 27 9 H 1S 0.77178 28 10 H 1S 0.84526 29 11 C 1S 1.35119 30 1PX 1.08030 31 1PY 1.00353 32 1PZ 0.82084 33 12 H 1S 0.87551 34 13 H 1S 0.87073 35 14 C 1S 1.23467 36 1PX 0.97897 37 1PY 1.09105 38 1PZ 0.84597 39 15 H 1S 0.87738 40 16 H 1S 0.86747 41 17 O 1S 1.88726 42 1PX 1.42828 43 1PY 1.44182 44 1PZ 1.72436 45 18 S 1S 1.76957 46 1PX 0.76605 47 1PY 0.83962 48 1PZ 0.99029 49 1D 0 0.04911 50 1D+1 0.07462 51 1D-1 0.05415 52 1D+2 0.11207 53 1D-2 0.10488 54 19 O 1S 1.86543 55 1PX 1.60612 56 1PY 1.51308 57 1PZ 1.73107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.959554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.597389 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080256 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810697 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826361 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.119616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.925016 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.771781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845259 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.255861 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875507 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870732 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150659 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.877380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867471 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.481726 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.760384 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.715710 Mulliken charges: 1 1 C -0.208642 2 C 0.040446 3 C -0.597389 4 C -0.080256 5 H 0.189303 6 H 0.173639 7 C -0.119616 8 C 0.074984 9 H 0.228219 10 H 0.154741 11 C -0.255861 12 H 0.124493 13 H 0.129268 14 C -0.150659 15 H 0.122620 16 H 0.132529 17 O -0.481726 18 S 1.239616 19 O -0.715710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019339 2 C 0.195187 3 C -0.369170 4 C 0.093383 7 C -0.119616 8 C 0.074984 11 C -0.002100 14 C 0.104490 17 O -0.481726 18 S 1.239616 19 O -0.715710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5879 Y= 1.8885 Z= -1.1916 Tot= 4.2261 N-N= 3.515898485039D+02 E-N=-6.317333428389D+02 KE=-3.392617657050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.293956 -1.061885 2 O -1.087185 -1.014998 3 O -1.038596 -0.884831 4 O -0.957367 -0.918478 5 O -0.908412 -0.920272 6 O -0.861544 -0.874211 7 O -0.845628 -0.854205 8 O -0.786450 -0.772583 9 O -0.764768 -0.689015 10 O -0.704607 -0.706871 11 O -0.645039 -0.556755 12 O -0.618204 -0.593456 13 O -0.575772 -0.525893 14 O -0.575083 -0.560426 15 O -0.540316 -0.460224 16 O -0.533126 -0.530544 17 O -0.526589 -0.503069 18 O -0.505886 -0.458832 19 O -0.491200 -0.425028 20 O -0.479482 -0.456645 21 O -0.455128 -0.419986 22 O -0.445190 -0.431738 23 O -0.432102 -0.337416 24 O -0.381302 -0.412176 25 O -0.356507 -0.377381 26 O -0.342756 -0.374832 27 O -0.328484 -0.220864 28 O -0.316499 -0.261541 29 O -0.304874 -0.358931 30 V -0.069718 -0.340569 31 V -0.029371 -0.323000 32 V -0.013158 -0.313064 33 V 0.018539 -0.173247 34 V 0.039389 -0.197438 35 V 0.051310 -0.186026 36 V 0.063352 -0.172601 37 V 0.091036 -0.205425 38 V 0.104573 -0.202411 39 V 0.120824 -0.190520 40 V 0.123840 -0.191416 41 V 0.136024 -0.209815 42 V 0.141364 -0.193432 43 V 0.150232 -0.221076 44 V 0.163144 -0.229465 45 V 0.174394 -0.263031 46 V 0.195643 -0.269935 47 V 0.200783 -0.249123 48 V 0.202997 -0.245608 49 V 0.212195 -0.243961 50 V 0.213892 -0.231338 51 V 0.216430 -0.262770 52 V 0.230064 -0.239838 53 V 0.275369 -0.111570 54 V 0.281735 -0.116530 55 V 0.285973 -0.116746 56 V 0.310424 -0.069776 57 V 0.332902 -0.053775 Total kinetic energy from orbitals=-3.392617657050D+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 -0.007899999 0.133601859 0.060265874 2 6 0.022669110 -0.033395502 -0.040646443 3 6 -0.111252734 0.037218697 -0.197263744 4 6 0.059685015 -0.115170091 0.046638230 5 1 -0.011160485 -0.011648624 -0.031063093 6 1 -0.019756318 0.001895646 -0.032033518 7 6 -0.049645263 -0.019723860 -0.148094172 8 6 0.008372842 -0.060623511 -0.084952625 9 1 -0.007012198 0.008915833 -0.007191496 10 1 0.002358530 0.008649038 0.010116649 11 6 0.036612398 -0.036199844 0.101916016 12 1 -0.017395155 0.064370290 -0.006568625 13 1 -0.001676670 -0.029470016 -0.003443733 14 6 0.029807666 0.072089190 0.156630812 15 1 -0.014259387 -0.001819918 0.008736218 16 1 -0.015274967 0.011884405 0.007590940 17 8 0.113498361 -0.186971657 -0.150522978 18 16 0.124140104 0.123236664 0.139745709 19 8 -0.141810849 0.033161400 0.170139979 ------------------------------------------------------------------- Cartesian Forces: Max 0.197263744 RMS 0.079005228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209587047 RMS 0.049751752 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 --- 0.00230 0.00230 0.00587 0.00744 0.01152 Eigenvalues --- 0.01765 0.01846 0.02007 0.02184 0.03024 Eigenvalues --- 0.03621 0.05381 0.05607 0.06642 0.06967 Eigenvalues --- 0.08416 0.08570 0.09067 0.10156 0.10953 Eigenvalues --- 0.11152 0.11894 0.13162 0.14676 0.15243 Eigenvalues --- 0.15536 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20371 0.20624 0.21600 0.26584 0.27530 Eigenvalues --- 0.28191 0.28369 0.29277 0.29836 0.29848 Eigenvalues --- 0.31461 0.31462 0.31582 0.31582 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.60820 0.65534 Eigenvalues --- 1.12041 RFO step: Lambda=-3.73412129D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04828634 RMS(Int)= 0.00151959 Iteration 2 RMS(Cart)= 0.00138272 RMS(Int)= 0.00049300 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00049300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00058 0.00000 -0.00266 -0.00255 2.88161 R2 2.87795 -0.07799 0.00000 -0.05862 -0.05865 2.81930 R3 2.11615 -0.01562 0.00000 -0.01011 -0.01011 2.10604 R4 2.88417 -0.02727 0.00000 -0.02255 -0.02308 2.86108 R5 2.11840 -0.00733 0.00000 -0.00476 -0.00476 2.11365 R6 2.88414 -0.03683 0.00000 -0.02390 -0.02403 2.86011 R7 2.88416 0.00719 0.00000 0.00304 0.00291 2.88707 R8 2.88416 -0.00419 0.00000 -0.00315 -0.00311 2.88105 R9 2.11842 0.01077 0.00000 0.00698 0.00698 2.12540 R10 2.88415 0.20959 0.00000 0.09397 0.09457 2.97872 R11 2.11615 -0.01432 0.00000 -0.00927 -0.00927 2.10689 R12 2.87795 -0.06429 0.00000 -0.04956 -0.05026 2.82769 R13 3.33403 -0.19116 0.00000 -0.16222 -0.16222 3.17180 R14 3.58095 -0.08126 0.00000 -0.07478 -0.07478 3.50618 R15 2.02201 0.01918 0.00000 0.01148 0.01148 2.03349 R16 2.02201 -0.01164 0.00000 -0.00697 -0.00697 2.01504 R17 2.02201 -0.00304 0.00000 -0.00182 -0.00182 2.02019 R18 2.02201 -0.00569 0.00000 -0.00340 -0.00340 2.01860 R19 2.87796 0.19177 0.00000 0.08890 0.08959 2.96755 R20 2.67871 0.17054 0.00000 0.05095 0.05095 2.72965 A1 1.91767 0.03325 0.00000 0.01987 0.01957 1.93723 A2 1.91068 0.01202 0.00000 0.01745 0.01731 1.92799 A3 1.92432 0.00682 0.00000 0.00543 0.00474 1.92906 A4 1.90352 -0.02557 0.00000 -0.00706 -0.00649 1.89703 A5 1.91765 0.02329 0.00000 0.01597 0.01589 1.93354 A6 1.90361 -0.00305 0.00000 -0.01038 -0.01093 1.89267 A7 1.91767 0.00633 0.00000 0.00247 0.00220 1.91987 A8 1.90352 0.02004 0.00000 0.00596 0.00578 1.90930 A9 1.91767 -0.02116 0.00000 -0.00713 -0.00663 1.91104 A10 1.90353 -0.02752 0.00000 -0.01297 -0.01263 1.89090 A11 1.91767 0.02253 0.00000 0.01538 0.01545 1.93312 A12 1.90355 -0.00353 0.00000 -0.00690 -0.00714 1.89641 A13 1.91768 -0.00618 0.00000 -0.01102 -0.01142 1.90626 A14 1.90358 0.02866 0.00000 0.02029 0.02050 1.92408 A15 1.91763 -0.01400 0.00000 -0.00479 -0.00461 1.91302 A16 1.91766 0.01044 0.00000 0.00483 0.00434 1.92200 A17 1.92433 0.01805 0.00000 0.01476 0.01471 1.93903 A18 1.91065 0.01200 0.00000 0.01447 0.01422 1.92487 A19 1.91766 0.02075 0.00000 0.00987 0.00943 1.92709 A20 2.12577 -0.00674 0.00000 -0.00410 -0.00395 2.12182 A21 2.02670 -0.01652 0.00000 -0.00559 -0.00515 2.02155 A22 1.91767 0.02280 0.00000 0.01476 0.01481 1.93248 A23 2.07078 -0.00902 0.00000 -0.00604 -0.00612 2.06466 A24 2.15134 -0.01894 0.00000 -0.01186 -0.01169 2.13965 A25 1.02792 0.08693 0.00000 0.07600 0.07597 1.10388 A26 2.58315 0.01288 0.00000 0.00894 0.00896 2.59211 A27 1.91063 -0.04187 0.00000 -0.03111 -0.03115 1.87948 A28 2.02782 -0.00021 0.00000 0.00085 0.00084 2.02865 A29 2.13263 -0.00995 0.00000 -0.00733 -0.00735 2.12529 A30 1.91063 0.01755 0.00000 0.01596 0.01595 1.92658 A31 1.91767 0.04677 0.00000 0.03230 0.03226 1.94992 A32 1.91766 -0.12320 0.00000 -0.07071 -0.07006 1.84760 A33 2.00988 -0.02908 0.00000 -0.01465 -0.01199 1.99789 A34 1.23046 0.14519 0.00000 0.11988 0.11972 1.35018 D1 -1.03920 0.02653 0.00000 0.02008 0.01995 -1.01926 D2 3.14105 0.02039 0.00000 0.01164 0.01153 -3.13061 D3 1.03806 0.03397 0.00000 0.01706 0.01684 1.05490 D4 3.12833 -0.01061 0.00000 -0.01032 -0.01052 3.11781 D5 1.02539 -0.01675 0.00000 -0.01876 -0.01894 1.00645 D6 -1.07759 -0.00316 0.00000 -0.01334 -0.01363 -1.09122 D7 0.00091 -0.00870 0.00000 -0.01029 -0.01055 -0.00963 D8 -2.10649 -0.04190 0.00000 -0.04084 -0.04101 -2.14750 D9 2.10836 0.03205 0.00000 0.02769 0.02751 2.13587 D10 0.00095 -0.00115 0.00000 -0.00286 -0.00295 -0.00199 D11 1.03812 -0.02561 0.00000 -0.01808 -0.01779 1.02033 D12 -1.41929 -0.01683 0.00000 -0.01675 -0.01678 -1.43607 D13 3.14104 -0.00906 0.00000 -0.00135 -0.00097 3.14007 D14 0.68363 -0.00028 0.00000 -0.00002 0.00004 0.68367 D15 -1.03920 -0.01868 0.00000 -0.00488 -0.00415 -1.04335 D16 2.78658 -0.00989 0.00000 -0.00355 -0.00314 2.78344 D17 -1.03907 0.02584 0.00000 0.02151 0.02163 -1.01744 D18 1.03819 0.00488 0.00000 0.01038 0.01076 1.04896 D19 3.14114 0.01214 0.00000 0.01275 0.01297 -3.12907 D20 1.03811 -0.02069 0.00000 -0.01283 -0.01266 1.02545 D21 -3.12944 0.01588 0.00000 0.01770 0.01790 -3.11154 D22 3.14108 -0.03160 0.00000 -0.02499 -0.02519 3.11589 D23 -1.02647 0.00498 0.00000 0.00554 0.00537 -1.02111 D24 -1.03919 -0.03716 0.00000 -0.02573 -0.02588 -1.06507 D25 1.07644 -0.00058 0.00000 0.00480 0.00468 1.08112 D26 -1.03920 0.02170 0.00000 0.01488 0.01455 -1.02465 D27 1.57088 0.00763 0.00000 0.00624 0.00618 1.57705 D28 3.14103 0.01498 0.00000 0.01083 0.01032 -3.13184 D29 -0.53208 0.00090 0.00000 0.00219 0.00194 -0.53014 D30 1.03808 0.01811 0.00000 0.01083 0.01036 1.04844 D31 -2.63503 0.00403 0.00000 0.00220 0.00198 -2.63305 D32 1.03819 0.02330 0.00000 0.02559 0.02470 1.06288 D33 -0.30837 -0.08476 0.00000 -0.07847 -0.07861 -0.38698 D34 -1.03909 0.04183 0.00000 0.03342 0.03225 -1.00684 D35 -2.38564 -0.06622 0.00000 -0.07065 -0.07106 -2.45670 D36 3.14112 0.04017 0.00000 0.03724 0.03638 -3.10568 D37 1.79457 -0.06789 0.00000 -0.06682 -0.06692 1.72764 D38 0.00090 -0.00381 0.00000 -0.00194 -0.00194 -0.00104 D39 -2.57978 0.00652 0.00000 0.00447 0.00430 -2.57549 D40 2.50113 -0.00892 0.00000 -0.00301 -0.00281 2.49832 D41 -0.07955 0.00141 0.00000 0.00340 0.00343 -0.07613 D42 -0.71525 0.01101 0.00000 0.01212 0.01215 -0.70311 D43 -3.13183 -0.00708 0.00000 -0.00839 -0.00838 -3.14021 D44 -3.13334 0.00674 0.00000 0.00800 0.00798 -3.12536 D45 0.73327 -0.01135 0.00000 -0.01252 -0.01254 0.72073 D46 1.14964 -0.02767 0.00000 -0.03237 -0.03255 1.11709 D47 2.48736 0.02548 0.00000 0.02815 0.02799 2.51535 D48 -2.59852 -0.02994 0.00000 -0.03346 -0.03329 -2.63181 D49 -1.26080 0.02321 0.00000 0.02706 0.02725 -1.23355 D50 0.00078 -0.02693 0.00000 -0.02645 -0.02561 -0.02483 D51 1.93079 0.00799 0.00000 0.00507 0.00239 1.93318 Item Value Threshold Converged? Maximum Force 0.209587 0.000450 NO RMS Force 0.049752 0.000300 NO Maximum Displacement 0.176928 0.001800 NO RMS Displacement 0.048213 0.001200 NO Predicted change in Energy=-1.519161D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889714 0.261112 1.082064 2 6 0 -0.365178 0.235356 1.062223 3 6 0 -1.232843 2.647885 1.085857 4 6 0 -2.400619 1.662805 1.087857 5 1 0 -2.277473 -0.299803 1.963569 6 1 0 -3.059525 1.846171 1.968344 7 6 0 0.116707 0.977802 -0.166116 8 6 0 -0.387069 2.386759 -0.155450 9 1 0 -1.606111 3.708610 1.063157 10 1 0 0.013816 -0.816853 1.046450 11 6 0 -0.796716 3.313488 -1.709745 12 1 0 -0.465543 3.898901 -0.869774 13 1 0 -0.455645 3.797496 -2.596556 14 6 0 0.184312 0.236803 -1.670620 15 1 0 0.528733 -0.775145 -1.683913 16 1 0 0.524926 0.757214 -2.539069 17 8 0 0.141730 0.936226 2.304206 18 16 0 -0.375746 2.416487 2.388346 19 8 0 -1.088018 1.770878 3.466469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524883 0.000000 3 C 2.475516 2.563923 0.000000 4 C 1.491912 2.486220 1.527772 0.000000 5 H 1.114466 2.180755 3.248153 2.152642 0.000000 6 H 2.160177 3.267306 2.181352 1.114916 2.284039 7 C 2.469275 1.514020 2.485538 2.894582 3.449628 8 C 2.882318 2.472194 1.524586 2.474733 3.909154 9 H 3.459195 3.688280 1.124714 2.194805 4.162793 10 H 2.187853 1.118494 3.682407 3.461201 2.521597 11 C 4.278532 4.164725 2.906652 3.622683 5.361134 12 H 4.367086 4.142976 2.445053 3.546401 5.379595 13 H 5.300453 5.107220 3.935201 4.681316 6.395440 14 C 3.446656 2.787539 3.926806 4.040364 4.422178 15 H 3.817505 3.059650 4.742564 4.712475 4.626540 16 H 4.380548 3.746188 4.450222 4.746946 5.407816 17 O 2.464989 1.513504 2.510697 2.910491 2.737945 18 S 2.940087 2.552655 1.576273 2.521789 3.342938 19 O 2.933853 2.942911 2.541147 2.718896 2.821565 6 7 8 9 10 6 H 0.000000 7 C 3.924084 0.000000 8 C 3.456119 1.496350 0.000000 9 H 2.529912 3.454928 2.172178 0.000000 10 H 4.169774 2.168338 3.445055 4.806689 0.000000 11 C 4.560884 2.944921 1.855390 2.915515 5.031231 12 H 4.358596 3.060550 1.674213 2.252405 5.112733 13 H 5.605905 3.766337 2.820262 3.837313 5.897805 14 C 5.133673 1.678446 2.691566 4.767871 2.919200 15 H 5.752033 2.355058 3.629399 5.675211 2.778806 16 H 5.860963 2.417893 3.028002 5.121337 3.949033 17 O 3.344972 2.470799 2.904063 3.504463 2.161388 18 S 2.775669 2.972810 2.543994 2.222500 3.522348 19 O 2.477274 3.908453 3.740179 3.130357 3.710375 11 12 13 14 15 11 C 0.000000 12 H 1.076074 0.000000 13 H 1.066314 1.729786 0.000000 14 C 3.229541 3.804553 3.734358 0.000000 15 H 4.298186 4.847486 4.765602 1.069038 0.000000 16 H 2.994838 3.692936 3.195018 1.068199 1.754830 17 O 4.758556 4.384104 5.706241 4.036117 4.357024 18 S 4.216180 3.580636 5.173279 4.641108 5.252418 19 O 5.409038 4.870211 6.423967 5.510162 5.968464 16 17 18 19 16 H 0.000000 17 O 4.861707 0.000000 18 S 5.276724 1.570361 0.000000 19 O 6.300444 1.886738 1.444470 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 0.231958 -1.108229 1.418657 2 6 0 -0.014361 -1.426517 -0.052155 3 6 0 0.215684 1.102100 0.304044 4 6 0 0.358774 0.362706 1.633296 5 1 0 1.142551 -1.636472 1.784463 6 1 0 1.332638 0.615734 2.113508 7 6 0 -1.275843 -0.717506 -0.497379 8 6 0 -1.145031 0.758869 -0.291784 9 1 0 0.282902 2.214297 0.457276 10 1 0 -0.120180 -2.529132 -0.207299 11 6 0 -2.590642 1.840324 0.136157 12 1 0 -1.790493 2.298436 -0.418669 13 1 0 -3.502053 2.302588 -0.168258 14 6 0 -2.796959 -1.364407 -0.205990 15 1 0 -2.893901 -2.421074 -0.335992 16 1 0 -3.688974 -0.867527 -0.519787 17 8 0 1.160851 -0.913790 -0.856320 18 16 0 1.368626 0.630573 -0.661887 19 8 0 2.518900 0.070032 0.008305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7710634 0.9497716 0.8081142 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 350.9605403981 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.001525 0.003528 0.007511 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.508037563215 A.U. after 20 cycles NFock= 19 Conv=0.55D-08 -V/T= 1.0150 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 -0.008499129 0.119558157 0.056767202 2 6 0.017344013 -0.025604609 -0.026183870 3 6 -0.085929735 0.033488283 -0.158817421 4 6 0.060418656 -0.101784618 0.046285852 5 1 -0.010583328 -0.013506513 -0.028818918 6 1 -0.019588172 0.003616969 -0.030094276 7 6 -0.047303863 -0.025045309 -0.156313529 8 6 -0.002961624 -0.037354158 -0.098437381 9 1 -0.006181371 0.004460924 -0.005615849 10 1 0.002523296 0.006777598 0.011340141 11 6 0.044887065 -0.037171070 0.125140585 12 1 -0.021011583 0.058096321 -0.008739518 13 1 -0.001126256 -0.031994454 -0.004589195 14 6 0.036138995 0.070356840 0.159282790 15 1 -0.014188771 -0.003590494 0.005989002 16 1 -0.015390121 0.010570056 0.004781869 17 8 0.069589570 -0.128888741 -0.116122135 18 16 0.088674061 0.056351667 0.126457386 19 8 -0.086811703 0.041663151 0.097687266 ------------------------------------------------------------------- Cartesian Forces: Max 0.159282790 RMS 0.065858926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186308669 RMS 0.038767888 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= -1.50D-01 DEPred=-1.52D-01 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0435D+00 Trust test= 9.87D-01 RLast= 3.48D-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)= 0.08656891 RMS(Int)= 0.01403514 Iteration 2 RMS(Cart)= 0.01935660 RMS(Int)= 0.00271261 Iteration 3 RMS(Cart)= 0.00009252 RMS(Int)= 0.00271168 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00271168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88161 0.00078 -0.00510 0.00000 -0.00426 2.87736 R2 2.81930 -0.07235 -0.11730 0.00000 -0.11742 2.70188 R3 2.10604 -0.01231 -0.02023 0.00000 -0.02023 2.08581 R4 2.86108 -0.01692 -0.04616 0.00000 -0.04908 2.81200 R5 2.11365 -0.00568 -0.00951 0.00000 -0.00951 2.10414 R6 2.86011 -0.03639 -0.04806 0.00000 -0.04834 2.81177 R7 2.88707 0.00174 0.00583 0.00000 0.00492 2.89199 R8 2.88105 -0.01079 -0.00622 0.00000 -0.00615 2.87490 R9 2.12540 0.00637 0.01397 0.00000 0.01397 2.13937 R10 2.97872 0.15696 0.18914 0.00000 0.19184 3.17057 R11 2.10689 -0.01160 -0.01854 0.00000 -0.01854 2.08835 R12 2.82769 -0.05354 -0.10051 0.00000 -0.10432 2.72337 R13 3.17180 -0.18631 -0.32445 0.00000 -0.32445 2.84735 R14 3.50618 -0.10422 -0.14955 0.00000 -0.14955 3.35663 R15 2.03349 0.01832 0.02296 0.00000 0.02296 2.05644 R16 2.01504 -0.01107 -0.01393 0.00000 -0.01393 2.00111 R17 2.02019 -0.00125 -0.00363 0.00000 -0.00363 2.01655 R18 2.01860 -0.00365 -0.00681 0.00000 -0.00681 2.01180 R19 2.96755 0.13006 0.17919 0.00000 0.18271 3.15026 R20 2.72965 0.09710 0.10189 0.00000 0.10189 2.83154 A1 1.93723 0.02389 0.03913 0.00000 0.03745 1.97469 A2 1.92799 0.01044 0.03461 0.00000 0.03354 1.96152 A3 1.92906 0.00558 0.00948 0.00000 0.00554 1.93459 A4 1.89703 -0.01789 -0.01297 0.00000 -0.00986 1.88717 A5 1.93354 0.01805 0.03178 0.00000 0.03120 1.96474 A6 1.89267 -0.00309 -0.02186 0.00000 -0.02480 1.86788 A7 1.91987 0.00561 0.00440 0.00000 0.00294 1.92282 A8 1.90930 0.01374 0.01155 0.00000 0.01045 1.91975 A9 1.91104 -0.01641 -0.01325 0.00000 -0.01042 1.90062 A10 1.89090 -0.01623 -0.02526 0.00000 -0.02294 1.86796 A11 1.93312 0.01653 0.03091 0.00000 0.03120 1.96432 A12 1.89641 -0.00617 -0.01428 0.00000 -0.01568 1.88073 A13 1.90626 -0.00571 -0.02284 0.00000 -0.02498 1.88128 A14 1.92408 0.01772 0.04100 0.00000 0.04137 1.96546 A15 1.91302 -0.00593 -0.00922 0.00000 -0.00775 1.90527 A16 1.92200 0.00911 0.00869 0.00000 0.00565 1.92765 A17 1.93903 0.01276 0.02942 0.00000 0.02903 1.96807 A18 1.92487 0.01166 0.02843 0.00000 0.02720 1.95207 A19 1.92709 0.01330 0.01886 0.00000 0.01640 1.94349 A20 2.12182 -0.00417 -0.00790 0.00000 -0.00700 2.11481 A21 2.02155 -0.00956 -0.01030 0.00000 -0.00795 2.01360 A22 1.93248 0.01678 0.02962 0.00000 0.02968 1.96216 A23 2.06466 -0.00740 -0.01224 0.00000 -0.01266 2.05200 A24 2.13965 -0.01291 -0.02338 0.00000 -0.02221 2.11745 A25 1.10388 0.07970 0.15193 0.00000 0.15122 1.25510 A26 2.59211 0.00533 0.01792 0.00000 0.01809 2.61020 A27 1.87948 -0.03849 -0.06230 0.00000 -0.06314 1.81634 A28 2.02865 0.00286 0.00167 0.00000 0.00158 2.03024 A29 2.12529 -0.00710 -0.01469 0.00000 -0.01478 2.11051 A30 1.92658 0.01411 0.03190 0.00000 0.03179 1.95837 A31 1.94992 0.03306 0.06451 0.00000 0.06312 2.01305 A32 1.84760 -0.08472 -0.14011 0.00000 -0.13463 1.71297 A33 1.99789 -0.01657 -0.02398 0.00000 -0.01004 1.98785 A34 1.35018 0.09839 0.23944 0.00000 0.23710 1.58728 D1 -1.01926 0.02030 0.03990 0.00000 0.03921 -0.98004 D2 -3.13061 0.01367 0.02306 0.00000 0.02238 -3.10823 D3 1.05490 0.02485 0.03368 0.00000 0.03250 1.08740 D4 3.11781 -0.01070 -0.02105 0.00000 -0.02216 3.09564 D5 1.00645 -0.01732 -0.03789 0.00000 -0.03900 0.96745 D6 -1.09122 -0.00614 -0.02726 0.00000 -0.02888 -1.12010 D7 -0.00963 -0.00509 -0.02109 0.00000 -0.02224 -0.03187 D8 -2.14750 -0.03487 -0.08201 0.00000 -0.08263 -2.23013 D9 2.13587 0.02873 0.05503 0.00000 0.05397 2.18984 D10 -0.00199 -0.00105 -0.00589 0.00000 -0.00642 -0.00841 D11 1.02033 -0.01945 -0.03558 0.00000 -0.03390 0.98643 D12 -1.43607 -0.01582 -0.03356 0.00000 -0.03370 -1.46977 D13 3.14007 -0.00508 -0.00194 0.00000 0.00014 3.14021 D14 0.68367 -0.00145 0.00007 0.00000 0.00033 0.68400 D15 -1.04335 -0.01320 -0.00830 0.00000 -0.00430 -1.04764 D16 2.78344 -0.00957 -0.00628 0.00000 -0.00410 2.77934 D17 -1.01744 0.01854 0.04326 0.00000 0.04368 -0.97376 D18 1.04896 0.00304 0.02153 0.00000 0.02341 1.07237 D19 -3.12907 0.00829 0.02594 0.00000 0.02698 -3.10209 D20 1.02545 -0.01554 -0.02532 0.00000 -0.02442 1.00103 D21 -3.11154 0.01464 0.03579 0.00000 0.03661 -3.07493 D22 3.11589 -0.02281 -0.05038 0.00000 -0.05123 3.06465 D23 -1.02111 0.00737 0.01074 0.00000 0.00979 -1.01131 D24 -1.06507 -0.02390 -0.05175 0.00000 -0.05191 -1.11697 D25 1.08112 0.00628 0.00936 0.00000 0.00912 1.09024 D26 -1.02465 0.01810 0.02910 0.00000 0.02728 -0.99737 D27 1.57705 0.00849 0.01235 0.00000 0.01208 1.58913 D28 -3.13184 0.01120 0.02063 0.00000 0.01750 -3.11434 D29 -0.53014 0.00159 0.00388 0.00000 0.00230 -0.52784 D30 1.04844 0.01111 0.02071 0.00000 0.01778 1.06622 D31 -2.63305 0.00150 0.00396 0.00000 0.00257 -2.63047 D32 1.06288 0.01182 0.04939 0.00000 0.04440 1.10728 D33 -0.38698 -0.05891 -0.15722 0.00000 -0.15827 -0.54524 D34 -1.00684 0.02492 0.06450 0.00000 0.05804 -0.94879 D35 -2.45670 -0.04581 -0.14211 0.00000 -0.14462 -2.60131 D36 -3.10568 0.02462 0.07277 0.00000 0.06810 -3.03758 D37 1.72764 -0.04611 -0.13384 0.00000 -0.13456 1.59308 D38 -0.00104 -0.00420 -0.00388 0.00000 -0.00404 -0.00507 D39 -2.57549 0.00330 0.00859 0.00000 0.00745 -2.56804 D40 2.49832 -0.00597 -0.00562 0.00000 -0.00456 2.49376 D41 -0.07613 0.00152 0.00685 0.00000 0.00693 -0.06920 D42 -0.70311 0.01229 0.02429 0.00000 0.02442 -0.67868 D43 -3.14021 -0.00832 -0.01676 0.00000 -0.01668 3.12629 D44 -3.12536 0.00779 0.01596 0.00000 0.01589 -3.10948 D45 0.72073 -0.01281 -0.02509 0.00000 -0.02522 0.69550 D46 1.11709 -0.02946 -0.06510 0.00000 -0.06627 1.05081 D47 2.51535 0.02558 0.05597 0.00000 0.05522 2.57056 D48 -2.63181 -0.03046 -0.06658 0.00000 -0.06582 -2.69763 D49 -1.23355 0.02458 0.05450 0.00000 0.05567 -1.17788 D50 -0.02483 -0.01618 -0.05122 0.00000 -0.04676 -0.07159 D51 1.93318 -0.00164 0.00478 0.00000 -0.00974 1.92344 Item Value Threshold Converged? Maximum Force 0.186309 0.000450 NO RMS Force 0.038768 0.000300 NO Maximum Displacement 0.373591 0.001800 NO RMS Displacement 0.095776 0.001200 NO Predicted change in Energy=-1.983454D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861675 0.282720 1.050937 2 6 0 -0.342185 0.208119 0.987792 3 6 0 -1.199181 2.622794 1.064321 4 6 0 -2.358167 1.623402 1.068895 5 1 0 -2.276688 -0.301067 1.890729 6 1 0 -3.057949 1.809053 1.903820 7 6 0 0.109436 0.969790 -0.208109 8 6 0 -0.363856 2.330553 -0.173128 9 1 0 -1.552043 3.696445 0.997801 10 1 0 0.032674 -0.839254 0.939981 11 6 0 -0.769938 3.205544 -1.664622 12 1 0 -0.503280 3.937929 -0.905191 13 1 0 -0.461231 3.652988 -2.573387 14 6 0 0.140721 0.332016 -1.572871 15 1 0 0.459873 -0.685483 -1.612503 16 1 0 0.451392 0.884747 -2.428055 17 8 0 0.177224 0.849823 2.225671 18 16 0 -0.337399 2.413499 2.488580 19 8 0 -1.177700 1.968574 3.646640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522631 0.000000 3 C 2.432082 2.563388 0.000000 4 C 1.429774 2.464506 1.530377 0.000000 5 H 1.103763 2.194737 3.223807 2.094190 0.000000 6 H 2.118531 3.282907 2.195894 1.105107 2.250144 7 C 2.437734 1.488047 2.462515 2.854298 3.422542 8 C 2.816987 2.419283 1.521332 2.453561 3.852773 9 H 3.428150 3.692192 1.132106 2.225399 4.159631 10 H 2.204472 1.113461 3.676779 3.434737 2.554745 11 C 4.136309 4.025274 2.823292 3.535217 5.216046 12 H 4.362594 4.185788 2.468368 3.562957 5.378776 13 H 5.143508 4.956137 3.852115 4.580808 6.233680 14 C 3.300968 2.608744 3.741361 3.858892 4.270971 15 H 3.663458 2.864150 4.567554 4.523516 4.461971 16 H 4.220912 3.571498 4.235786 4.546195 5.244089 17 O 2.420479 1.487923 2.527183 2.892191 2.731011 18 S 2.988386 2.667600 1.677792 2.592926 3.389267 19 O 3.169795 3.296478 2.663989 2.856120 3.072827 6 7 8 9 10 6 H 0.000000 7 C 3.898325 0.000000 8 C 3.441484 1.441147 0.000000 9 H 2.578928 3.413119 2.156044 0.000000 10 H 4.182639 2.143979 3.382887 4.804918 0.000000 11 C 4.463066 2.809506 1.776251 2.818008 4.877350 12 H 4.353044 3.109854 1.771726 2.186229 5.149115 13 H 5.494399 3.622120 2.742182 3.734320 5.724329 14 C 4.949799 1.506755 2.491592 4.559955 2.774523 15 H 5.564379 2.198876 3.441919 5.482955 2.592551 16 H 5.651102 2.247737 2.799943 4.863732 3.806727 17 O 3.389699 2.437678 2.870465 3.549829 2.127645 18 S 2.847576 3.091293 2.663132 2.311651 3.621535 19 O 2.568697 4.184900 3.922244 3.184654 4.083492 11 12 13 14 15 11 C 0.000000 12 H 1.088223 0.000000 13 H 1.058943 1.692878 0.000000 14 C 3.015772 3.723324 3.520260 0.000000 15 H 4.081084 4.775342 4.538068 1.067115 0.000000 16 H 2.731405 3.542941 2.918417 1.064597 1.769412 17 O 4.645527 4.449920 5.594312 3.833847 4.143505 18 S 4.250120 3.724123 5.212982 4.588743 5.201751 19 O 5.468627 5.005235 6.483774 5.626709 6.114267 16 17 18 19 16 H 0.000000 17 O 4.661926 0.000000 18 S 5.208894 1.667046 0.000000 19 O 6.382049 2.259774 1.498388 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 0.117989 -1.105466 1.395772 2 6 0 -0.166202 -1.444197 -0.061246 3 6 0 0.205241 1.065776 0.303474 4 6 0 0.302948 0.294209 1.621499 5 1 0 0.964123 -1.684411 1.804640 6 1 0 1.240230 0.520004 2.161666 7 6 0 -1.356292 -0.663029 -0.494543 8 6 0 -1.156387 0.750502 -0.297380 9 1 0 0.267123 2.186531 0.450928 10 1 0 -0.342191 -2.532046 -0.220644 11 6 0 -2.507925 1.824788 0.120139 12 1 0 -1.743509 2.420311 -0.375088 13 1 0 -3.416815 2.295967 -0.150541 14 6 0 -2.753917 -1.160384 -0.230738 15 1 0 -2.911745 -2.209815 -0.342632 16 1 0 -3.602614 -0.591683 -0.530166 17 8 0 1.027991 -1.029178 -0.845833 18 16 0 1.473395 0.568256 -0.675938 19 8 0 2.704303 0.170410 0.080205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8263323 0.9282570 0.8022491 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 350.3688457114 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.001325 0.006510 0.017285 Ang= -2.12 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) = 0.310186939745 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0091 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 -0.005132685 0.081086740 0.050480191 2 6 0.005335173 -0.020591709 -0.001963443 3 6 -0.051349589 0.032939093 -0.097693809 4 6 0.055962768 -0.064137285 0.045553917 5 1 -0.009780011 -0.018522700 -0.024651883 6 1 -0.019835329 0.007155052 -0.026131852 7 6 -0.037555948 -0.032010279 -0.139265946 8 6 -0.027072817 0.022785622 -0.114578735 9 1 -0.004751927 -0.003530239 -0.001454217 10 1 0.002328206 0.002604043 0.012981992 11 6 0.057087101 -0.032861284 0.156928410 12 1 -0.025838184 0.043466498 -0.011989692 13 1 -0.000301692 -0.034568768 -0.006926770 14 6 0.048549790 0.047778028 0.127218676 15 1 -0.012901265 -0.008678579 -0.001535989 16 1 -0.014051400 0.007425870 -0.003874583 17 8 0.012747576 -0.041308574 -0.043539135 18 16 0.029722692 -0.016943221 0.088365703 19 8 -0.003162459 0.027911693 -0.007922833 ------------------------------------------------------------------- Cartesian Forces: Max 0.156928410 RMS 0.049317343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134766467 RMS 0.023995976 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. Linear search step of 0.761 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.26807. Iteration 1 RMS(Cart)= 0.10021165 RMS(Int)= 0.02414609 Iteration 2 RMS(Cart)= 0.03174627 RMS(Int)= 0.00468148 Iteration 3 RMS(Cart)= 0.00219211 RMS(Int)= 0.00446436 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00446436 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00446436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87736 0.00210 -0.00540 0.00000 -0.00357 2.87378 R2 2.70188 -0.04348 -0.14890 0.00000 -0.14914 2.55274 R3 2.08581 -0.00528 -0.02565 0.00000 -0.02565 2.06016 R4 2.81200 0.01192 -0.06224 0.00000 -0.06699 2.74502 R5 2.10414 -0.00222 -0.01206 0.00000 -0.01206 2.09208 R6 2.81177 -0.02366 -0.06130 0.00000 -0.06095 2.75081 R7 2.89199 -0.00556 0.00624 0.00000 0.00429 2.89629 R8 2.87490 -0.01778 -0.00780 0.00000 -0.00807 2.86683 R9 2.13937 -0.00178 0.01771 0.00000 0.01771 2.15708 R10 3.17057 0.07212 0.24327 0.00000 0.24667 3.41724 R11 2.08835 -0.00598 -0.02351 0.00000 -0.02351 2.06484 R12 2.72337 -0.00766 -0.13228 0.00000 -0.13856 2.58481 R13 2.84735 -0.12957 -0.41143 0.00000 -0.41143 2.43593 R14 3.35663 -0.13477 -0.18964 0.00000 -0.18964 3.16699 R15 2.05644 0.01455 0.02911 0.00000 0.02911 2.08556 R16 2.00111 -0.00875 -0.01766 0.00000 -0.01766 1.98345 R17 2.01655 0.00447 -0.00461 0.00000 -0.00461 2.01195 R18 2.01180 0.00287 -0.00863 0.00000 -0.00863 2.00317 R19 3.15026 0.03406 0.23169 0.00000 0.23715 3.38741 R20 2.83154 -0.01264 0.12920 0.00000 0.12920 2.96075 A1 1.97469 0.01008 0.04749 0.00000 0.04458 2.01926 A2 1.96152 0.00625 0.04253 0.00000 0.04023 2.00176 A3 1.93459 0.00564 0.00702 0.00000 0.00008 1.93468 A4 1.88717 -0.00658 -0.01251 0.00000 -0.00742 1.87975 A5 1.96474 0.00979 0.03957 0.00000 0.03831 2.00305 A6 1.86788 -0.00312 -0.03144 0.00000 -0.03590 1.83197 A7 1.92282 0.00414 0.00373 0.00000 0.00128 1.92410 A8 1.91975 0.00563 0.01325 0.00000 0.01107 1.93082 A9 1.90062 -0.00988 -0.01322 0.00000 -0.00838 1.89224 A10 1.86796 0.00260 -0.02909 0.00000 -0.02444 1.84352 A11 1.96432 0.00767 0.03957 0.00000 0.03992 2.00424 A12 1.88073 -0.01214 -0.01989 0.00000 -0.02227 1.85845 A13 1.88128 -0.00463 -0.03168 0.00000 -0.03495 1.84633 A14 1.96546 -0.00019 0.05247 0.00000 0.05164 2.01710 A15 1.90527 0.00686 -0.00982 0.00000 -0.00648 1.89879 A16 1.92765 0.00877 0.00716 0.00000 0.00139 1.92904 A17 1.96807 0.00349 0.03682 0.00000 0.03602 2.00409 A18 1.95207 0.01063 0.03449 0.00000 0.03277 1.98485 A19 1.94349 -0.00067 0.02080 0.00000 0.01663 1.96012 A20 2.11481 -0.00025 -0.00888 0.00000 -0.00724 2.10757 A21 2.01360 0.00363 -0.01009 0.00000 -0.00622 2.00738 A22 1.96216 0.00668 0.03764 0.00000 0.03719 1.99935 A23 2.05200 -0.00564 -0.01606 0.00000 -0.01653 2.03547 A24 2.11745 -0.00236 -0.02816 0.00000 -0.02579 2.09165 A25 1.25510 0.06504 0.19176 0.00000 0.18863 1.44373 A26 2.61020 -0.00805 0.02294 0.00000 0.02283 2.63303 A27 1.81634 -0.03003 -0.08007 0.00000 -0.08365 1.73269 A28 2.03024 0.00992 0.00201 0.00000 0.00181 2.03205 A29 2.11051 0.00023 -0.01874 0.00000 -0.01893 2.09158 A30 1.95837 0.00437 0.04031 0.00000 0.04008 1.99844 A31 2.01305 0.00973 0.08005 0.00000 0.07578 2.08883 A32 1.71297 -0.02157 -0.17072 0.00000 -0.15831 1.55466 A33 1.98785 -0.00837 -0.01273 0.00000 0.00905 1.99690 A34 1.58728 0.02391 0.30066 0.00000 0.29317 1.88045 D1 -0.98004 0.00977 0.04973 0.00000 0.04882 -0.93122 D2 -3.10823 0.00280 0.02838 0.00000 0.02716 -3.08107 D3 1.08740 0.01125 0.04121 0.00000 0.03932 1.12671 D4 3.09564 -0.01152 -0.02810 0.00000 -0.02990 3.06574 D5 0.96745 -0.01849 -0.04945 0.00000 -0.05156 0.91589 D6 -1.12010 -0.01003 -0.03662 0.00000 -0.03941 -1.15951 D7 -0.03187 0.00207 -0.02821 0.00000 -0.02955 -0.06142 D8 -2.23013 -0.02162 -0.10478 0.00000 -0.10512 -2.33525 D9 2.18984 0.02330 0.06844 0.00000 0.06636 2.25620 D10 -0.00841 -0.00039 -0.00814 0.00000 -0.00922 -0.01763 D11 0.98643 -0.01051 -0.04298 0.00000 -0.04002 0.94642 D12 -1.46977 -0.01571 -0.04274 0.00000 -0.04286 -1.51263 D13 3.14021 -0.00006 0.00018 0.00000 0.00360 -3.13938 D14 0.68400 -0.00526 0.00042 0.00000 0.00076 0.68476 D15 -1.04764 -0.00611 -0.00545 0.00000 0.00107 -1.04657 D16 2.77934 -0.01131 -0.00520 0.00000 -0.00177 2.77756 D17 -0.97376 0.00618 0.05538 0.00000 0.05563 -0.91813 D18 1.07237 -0.00042 0.02968 0.00000 0.03246 1.10482 D19 -3.10209 0.00194 0.03422 0.00000 0.03553 -3.06656 D20 1.00103 -0.00705 -0.03096 0.00000 -0.02947 0.97157 D21 -3.07493 0.01241 0.04642 0.00000 0.04728 -3.02766 D22 3.06465 -0.00669 -0.06497 0.00000 -0.06587 2.99878 D23 -1.01131 0.01277 0.01242 0.00000 0.01087 -1.00044 D24 -1.11697 -0.00156 -0.06582 0.00000 -0.06481 -1.18178 D25 1.09024 0.01790 0.01157 0.00000 0.01194 1.10218 D26 -0.99737 0.01435 0.03459 0.00000 0.03163 -0.96573 D27 1.58913 0.01159 0.01531 0.00000 0.01508 1.60421 D28 -3.11434 0.00635 0.02219 0.00000 0.01650 -3.09784 D29 -0.52784 0.00360 0.00291 0.00000 -0.00005 -0.52789 D30 1.06622 0.00103 0.02254 0.00000 0.01731 1.08353 D31 -2.63047 -0.00173 0.00326 0.00000 0.00076 -2.62971 D32 1.10728 -0.00344 0.05630 0.00000 0.04840 1.15568 D33 -0.54524 -0.01859 -0.20069 0.00000 -0.20340 -0.74864 D34 -0.94879 0.00125 0.07361 0.00000 0.06358 -0.88522 D35 -2.60131 -0.01391 -0.18338 0.00000 -0.18822 -2.78953 D36 -3.03758 0.00254 0.08636 0.00000 0.07929 -2.95829 D37 1.59308 -0.01262 -0.17063 0.00000 -0.17250 1.42058 D38 -0.00507 -0.00541 -0.00512 0.00000 -0.00561 -0.01068 D39 -2.56804 -0.00152 0.00944 0.00000 0.00725 -2.56079 D40 2.49376 -0.00205 -0.00578 0.00000 -0.00406 2.48970 D41 -0.06920 0.00184 0.00878 0.00000 0.00879 -0.06041 D42 -0.67868 0.01399 0.03097 0.00000 0.03118 -0.64750 D43 3.12629 -0.01083 -0.02116 0.00000 -0.02106 3.10523 D44 -3.10948 0.01023 0.02014 0.00000 0.02005 -3.08942 D45 0.69550 -0.01459 -0.03198 0.00000 -0.03219 0.66331 D46 1.05081 -0.03019 -0.08404 0.00000 -0.08643 0.96439 D47 2.57056 0.02447 0.07002 0.00000 0.06938 2.63994 D48 -2.69763 -0.03036 -0.08347 0.00000 -0.08282 -2.78046 D49 -1.17788 0.02430 0.07059 0.00000 0.07298 -1.10490 D50 -0.07159 -0.00232 -0.05929 0.00000 -0.05318 -0.12476 D51 1.92344 -0.00865 -0.01235 0.00000 -0.03417 1.88927 Item Value Threshold Converged? Maximum Force 0.134766 0.000450 NO RMS Force 0.023996 0.000300 NO Maximum Displacement 0.521240 0.001800 NO RMS Displacement 0.119978 0.001200 NO Predicted change in Energy=-6.754323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832467 0.308498 1.009713 2 6 0 -0.322308 0.178088 0.886982 3 6 0 -1.158183 2.582300 1.038710 4 6 0 -2.310251 1.571509 1.046129 5 1 0 -2.279460 -0.298295 1.797442 6 1 0 -3.054019 1.758381 1.824468 7 6 0 0.096637 0.960923 -0.262670 8 6 0 -0.336654 2.256503 -0.194344 9 1 0 -1.477137 3.671908 0.920395 10 1 0 0.047700 -0.861518 0.797897 11 6 0 -0.733535 3.078363 -1.599927 12 1 0 -0.570104 3.963731 -0.961640 13 1 0 -0.466913 3.487915 -2.528813 14 6 0 0.096276 0.447709 -1.445138 15 1 0 0.382514 -0.575188 -1.517828 16 1 0 0.373187 1.041974 -2.278104 17 8 0 0.205580 0.750321 2.116963 18 16 0 -0.300861 2.394666 2.619796 19 8 0 -1.249979 2.244402 3.857267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520740 0.000000 3 C 2.371851 2.549891 0.000000 4 C 1.350851 2.432872 1.532650 0.000000 5 H 1.090191 2.210503 3.182886 2.015337 0.000000 6 H 2.063534 3.292180 2.211437 1.092668 2.197859 7 C 2.401262 1.452599 2.428379 2.806934 3.387555 8 C 2.735312 2.342922 1.517061 2.429624 3.777393 9 H 3.383306 3.679881 1.141479 2.263087 4.144326 10 H 2.224597 1.107078 3.656778 3.397230 2.594607 11 C 3.961063 3.842580 2.718236 3.429031 5.033271 12 H 4.340567 4.220178 2.501118 3.575189 5.357173 13 H 4.949202 4.758521 3.745025 4.455415 6.028034 14 C 3.125015 2.384679 3.507085 3.641525 4.088394 15 H 3.474983 2.616737 4.345039 4.293386 4.260727 16 H 4.026491 3.353771 3.964713 4.304854 5.044098 17 O 2.361111 1.455667 2.525594 2.854897 2.716085 18 S 3.047996 2.813596 1.808326 2.681728 3.441390 19 O 3.492217 3.735347 2.840223 3.078873 3.430455 6 7 8 9 10 6 H 0.000000 7 C 3.862475 0.000000 8 C 3.421666 1.367823 0.000000 9 H 2.639221 3.350500 2.132303 0.000000 10 H 4.187884 2.109143 3.294590 4.784567 0.000000 11 C 4.342059 2.638370 1.675897 2.693930 4.677879 12 H 4.335413 3.154356 1.886232 2.109485 5.173073 13 H 5.351212 3.440739 2.642553 3.598811 5.499945 14 C 4.725732 1.289038 2.241350 4.297305 2.597622 15 H 5.331627 2.004191 3.207380 5.238421 2.357258 16 H 5.393521 2.035933 2.514162 4.535487 3.631942 17 O 3.424430 2.391416 2.811537 3.577567 2.088752 18 S 2.935521 3.243800 2.817757 2.429596 3.747472 19 O 2.760987 4.520462 4.153295 3.273315 4.548676 11 12 13 14 15 11 C 0.000000 12 H 1.103629 0.000000 13 H 1.049595 1.641061 0.000000 14 C 2.762768 3.611128 3.276338 0.000000 15 H 3.821092 4.671040 4.272286 1.064676 0.000000 16 H 2.414879 3.340590 2.598317 1.060029 1.786986 17 O 4.485196 4.517243 5.434142 3.576602 3.872981 18 S 4.296593 3.919330 5.266018 4.524605 5.138771 19 O 5.544653 5.161414 6.552979 5.758125 6.285441 16 17 18 19 16 H 0.000000 17 O 4.407920 0.000000 18 S 5.125772 1.792539 0.000000 19 O 6.459356 2.716540 1.566761 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 -0.027831 -1.085799 1.375280 2 6 0 -0.369246 -1.445327 -0.062366 3 6 0 0.194689 1.015254 0.297440 4 6 0 0.231110 0.219615 1.606886 5 1 0 0.730737 -1.719397 1.835329 6 1 0 1.120208 0.410509 2.212683 7 6 0 -1.457634 -0.582100 -0.486979 8 6 0 -1.169267 0.742993 -0.308341 9 1 0 0.258300 2.148041 0.422826 10 1 0 -0.637331 -2.507270 -0.223708 11 6 0 -2.393853 1.817278 0.085276 12 1 0 -1.677568 2.559445 -0.307304 13 1 0 -3.291484 2.309259 -0.146806 14 6 0 -2.684130 -0.908257 -0.261263 15 1 0 -2.922665 -1.942429 -0.345658 16 1 0 -3.465706 -0.252003 -0.547851 17 8 0 0.839940 -1.156109 -0.819459 18 16 0 1.609011 0.457176 -0.681480 19 8 0 2.934848 0.285746 0.135530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8990232 0.8984069 0.7899343 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 350.8935055635 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.001605 0.007745 0.023805 Ang= 2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.240973057811 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 1.0071 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 0.007632330 0.006836358 0.041085206 2 6 -0.008690301 -0.028893887 0.038780914 3 6 -0.030032365 0.042168758 -0.042775068 4 6 0.037419640 0.009187275 0.044612606 5 1 -0.009392054 -0.027017365 -0.018878048 6 1 -0.021447491 0.011886459 -0.020770635 7 6 -0.012558192 -0.003466219 0.024296966 8 6 -0.061793336 0.130899553 -0.113796761 9 1 -0.003896723 -0.011755669 0.005097788 10 1 0.001491536 -0.003954662 0.014528026 11 6 0.062521257 -0.016155464 0.174647147 12 1 -0.027713751 0.024376682 -0.012392668 13 1 0.001164672 -0.035441255 -0.011036529 14 6 0.063753866 -0.049624131 -0.067539657 15 1 -0.009704156 -0.019863592 -0.015449897 16 1 -0.009517874 0.003101146 -0.023399365 17 8 0.000041049 0.006697639 0.010955546 18 16 -0.023244147 -0.046552882 0.044711809 19 8 0.043966040 0.007571256 -0.072677379 ------------------------------------------------------------------- Cartesian Forces: Max 0.174647147 RMS 0.044256993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148694740 RMS 0.027070889 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00556 0.00693 0.01148 Eigenvalues --- 0.01535 0.01639 0.01667 0.02095 0.02238 Eigenvalues --- 0.03254 0.05203 0.05748 0.06311 0.07048 Eigenvalues --- 0.07315 0.08857 0.09566 0.09853 0.10274 Eigenvalues --- 0.11250 0.11878 0.13470 0.14219 0.15434 Eigenvalues --- 0.15990 0.16000 0.16000 0.16201 0.19551 Eigenvalues --- 0.20789 0.21456 0.23429 0.25864 0.27459 Eigenvalues --- 0.27913 0.28173 0.29763 0.29828 0.31445 Eigenvalues --- 0.31461 0.31544 0.31582 0.36874 0.37112 Eigenvalues --- 0.37230 0.37230 0.41056 0.57403 0.64375 Eigenvalues --- 1.06888 RFO step: Lambda=-1.64663042D-01 EMin= 2.29959730D-03 Quartic linear search produced a step of -0.18298. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.06781685 RMS(Int)= 0.01904822 Iteration 2 RMS(Cart)= 0.02890971 RMS(Int)= 0.00095306 Iteration 3 RMS(Cart)= 0.00011694 RMS(Int)= 0.00094518 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00094518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87378 0.00978 0.00065 0.00807 0.00838 2.88216 R2 2.55274 0.03350 0.02729 -0.00753 0.01977 2.57251 R3 2.06016 0.00525 0.00469 0.00056 0.00525 2.06542 R4 2.74502 0.06268 0.01226 0.07561 0.08847 2.83349 R5 2.09208 0.00304 0.00221 0.00103 0.00324 2.09532 R6 2.75081 -0.00520 0.01115 -0.03012 -0.01913 2.73169 R7 2.89629 -0.00769 -0.00079 -0.01283 -0.01326 2.88303 R8 2.86683 -0.01605 0.00148 -0.02866 -0.02721 2.83962 R9 2.15708 -0.01066 -0.00324 -0.01115 -0.01439 2.14269 R10 3.41724 0.00095 -0.04514 0.04635 0.00092 3.41817 R11 2.06484 0.00184 0.00430 -0.00332 0.00099 2.06583 R12 2.58481 0.09691 0.02535 0.09713 0.12320 2.70801 R13 2.43593 0.12401 0.07528 0.05376 0.12904 2.56497 R14 3.16699 -0.14869 0.03470 -0.42638 -0.39167 2.77531 R15 2.08556 0.00828 -0.00533 0.01779 0.01247 2.09802 R16 1.98345 -0.00377 0.00323 -0.00956 -0.00633 1.97712 R17 2.01195 0.01753 0.00084 0.01866 0.01950 2.03144 R18 2.00317 0.01764 0.00158 0.01760 0.01918 2.02235 R19 3.38741 -0.01697 -0.04339 0.01834 -0.02571 3.36170 R20 2.96075 -0.08476 -0.02364 -0.02617 -0.04982 2.91093 A1 2.01926 -0.00063 -0.00816 0.01064 0.00276 2.02203 A2 2.00176 0.00042 -0.00736 0.02159 0.01378 2.01554 A3 1.93468 0.00841 -0.00002 0.02862 0.02848 1.96316 A4 1.87975 0.00282 0.00136 0.00085 0.00171 1.88146 A5 2.00305 0.00419 -0.00701 0.01683 0.00975 2.01280 A6 1.83197 -0.00552 0.00657 -0.01330 -0.00619 1.82578 A7 1.92410 0.00046 -0.00023 0.01087 0.01077 1.93487 A8 1.93082 0.00308 -0.00203 0.00237 0.00052 1.93134 A9 1.89224 -0.00511 0.00153 -0.01871 -0.01759 1.87465 A10 1.84352 0.01970 0.00447 0.02519 0.02879 1.87232 A11 2.00424 0.00423 -0.00730 0.01660 0.00905 2.01329 A12 1.85845 -0.02165 0.00408 -0.04059 -0.03601 1.82245 A13 1.84633 -0.00794 0.00640 -0.01022 -0.00348 1.84285 A14 2.01710 -0.00980 -0.00945 -0.01959 -0.02897 1.98813 A15 1.89879 0.01562 0.00119 0.02904 0.03001 1.92880 A16 1.92904 0.01015 -0.00025 0.02390 0.02423 1.95326 A17 2.00409 -0.00403 -0.00659 0.01506 0.00725 2.01133 A18 1.98485 0.00727 -0.00600 0.03038 0.02332 2.00816 A19 1.96012 -0.02183 -0.00304 -0.02069 -0.02349 1.93663 A20 2.10757 0.00261 0.00133 0.00274 0.00354 2.11111 A21 2.00738 0.02514 0.00114 0.04338 0.04405 2.05143 A22 1.99935 0.00082 -0.00681 0.00865 0.00197 2.00132 A23 2.03547 -0.01136 0.00302 -0.01747 -0.01450 2.02098 A24 2.09165 0.01118 0.00472 0.01238 0.01693 2.10858 A25 1.44373 0.04802 -0.03452 0.16719 0.13646 1.58020 A26 2.63303 -0.02132 -0.00418 -0.03843 -0.04146 2.59157 A27 1.73269 -0.01718 0.01531 -0.03355 -0.01386 1.71883 A28 2.03205 0.02008 -0.00033 0.04938 0.04617 2.07821 A29 2.09158 0.01462 0.00346 0.03073 0.03133 2.12291 A30 1.99844 -0.01434 -0.00733 -0.00527 -0.01581 1.98263 A31 2.08883 -0.00728 -0.01387 -0.00401 -0.01777 2.07106 A32 1.55466 0.02887 0.02897 0.02210 0.05026 1.60492 A33 1.99690 -0.01796 -0.00166 -0.03584 -0.03922 1.95768 A34 1.88045 -0.01456 -0.05365 0.02066 -0.03135 1.84910 D1 -0.93122 -0.00182 -0.00893 0.01591 0.00706 -0.92416 D2 -3.08107 -0.00742 -0.00497 -0.01031 -0.01514 -3.09621 D3 1.12671 0.00028 -0.00719 0.01236 0.00535 1.13206 D4 3.06574 -0.01433 0.00547 -0.06069 -0.05519 3.01055 D5 0.91589 -0.01993 0.00944 -0.08691 -0.07739 0.83850 D6 -1.15951 -0.01224 0.00721 -0.06425 -0.05690 -1.21641 D7 -0.06142 0.00777 0.00541 0.00629 0.01132 -0.05011 D8 -2.33525 -0.00832 0.01924 -0.07197 -0.05321 -2.38846 D9 2.25620 0.01627 -0.01214 0.07715 0.06529 2.32149 D10 -0.01763 0.00018 0.00169 -0.00111 0.00076 -0.01686 D11 0.94642 -0.00271 0.00732 -0.01538 -0.00841 0.93801 D12 -1.51263 -0.02012 0.00784 -0.06759 -0.05945 -1.57208 D13 -3.13938 0.00478 -0.00066 0.01349 0.01239 -3.12699 D14 0.68476 -0.01263 -0.00014 -0.03872 -0.03866 0.64610 D15 -1.04657 0.00068 -0.00020 -0.00129 -0.00228 -1.04885 D16 2.77756 -0.01673 0.00032 -0.05350 -0.05332 2.72424 D17 -0.91813 -0.00031 -0.01018 0.00802 -0.00218 -0.92032 D18 1.10482 0.00144 -0.00594 0.00286 -0.00332 1.10150 D19 -3.06656 0.00064 -0.00650 0.00575 -0.00095 -3.06750 D20 0.97157 0.00299 0.00539 -0.01021 -0.00567 0.96589 D21 -3.02766 0.01290 -0.00865 0.05908 0.05026 -2.97740 D22 2.99878 0.00838 0.01205 0.00264 0.01451 3.01329 D23 -1.00044 0.01829 -0.00199 0.07193 0.07044 -0.93000 D24 -1.18178 0.01531 0.01186 0.02064 0.03209 -1.14969 D25 1.10218 0.02522 -0.00218 0.08993 0.08803 1.19020 D26 -0.96573 0.01234 -0.00579 0.04083 0.03524 -0.93050 D27 1.60421 0.01727 -0.00276 0.05103 0.04826 1.65247 D28 -3.09784 0.00144 -0.00302 0.01398 0.01142 -3.08642 D29 -0.52789 0.00638 0.00001 0.02418 0.02444 -0.50345 D30 1.08353 -0.00663 -0.00317 -0.00345 -0.00632 1.07721 D31 -2.62971 -0.00169 -0.00014 0.00675 0.00670 -2.62301 D32 1.15568 -0.00764 -0.00886 -0.01673 -0.02427 1.13141 D33 -0.74864 -0.00271 0.03722 -0.04507 -0.00671 -0.75535 D34 -0.88522 -0.01173 -0.01163 -0.00903 -0.02028 -0.90549 D35 -2.78953 -0.00680 0.03444 -0.03737 -0.00272 -2.79225 D36 -2.95829 -0.00659 -0.01451 -0.00441 -0.01833 -2.97662 D37 1.42058 -0.00166 0.03157 -0.03276 -0.00077 1.41981 D38 -0.01068 -0.00830 0.00103 -0.01979 -0.01864 -0.02932 D39 -2.56079 -0.00532 -0.00133 -0.01979 -0.02099 -2.58178 D40 2.48970 0.00009 0.00074 0.01427 0.01491 2.50461 D41 -0.06041 0.00307 -0.00161 0.01426 0.01257 -0.04784 D42 -0.64750 0.01542 -0.00571 0.07792 0.07327 -0.57423 D43 3.10523 -0.01427 0.00385 -0.04750 -0.04382 3.06141 D44 -3.08942 0.01480 -0.00367 0.04804 0.04455 -3.04488 D45 0.66331 -0.01489 0.00589 -0.07738 -0.07255 0.59077 D46 0.96439 -0.02867 0.01582 -0.13417 -0.11714 0.84724 D47 2.63994 0.02072 -0.01270 0.09389 0.08019 2.72014 D48 -2.78046 -0.02754 0.01516 -0.12542 -0.10926 -2.88972 D49 -1.10490 0.02185 -0.01335 0.10265 0.08808 -1.01683 D50 -0.12476 0.00006 0.00973 -0.00448 0.00531 -0.11945 D51 1.88927 -0.01091 0.00625 -0.03199 -0.02380 1.86546 Item Value Threshold Converged? Maximum Force 0.148695 0.000450 NO RMS Force 0.027071 0.000300 NO Maximum Displacement 0.321577 0.001800 NO RMS Displacement 0.078212 0.001200 NO Predicted change in Energy=-1.141225D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831187 0.323083 1.048001 2 6 0 -0.319584 0.176477 0.907557 3 6 0 -1.177918 2.625735 1.003480 4 6 0 -2.304951 1.599204 1.063394 5 1 0 -2.295387 -0.304304 1.813176 6 1 0 -3.075967 1.801220 1.811584 7 6 0 0.107223 0.961978 -0.296217 8 6 0 -0.356186 2.315610 -0.215768 9 1 0 -1.508746 3.703427 0.881900 10 1 0 0.052529 -0.866464 0.850725 11 6 0 -0.706303 3.064297 -1.429756 12 1 0 -0.699987 4.015648 -0.857486 13 1 0 -0.413183 3.442048 -2.360355 14 6 0 0.154080 0.386684 -1.524699 15 1 0 0.411289 -0.654018 -1.604681 16 1 0 0.386813 0.954108 -2.401711 17 8 0 0.217303 0.762045 2.115228 18 16 0 -0.287209 2.408210 2.562689 19 8 0 -1.242605 2.247203 3.760239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525176 0.000000 3 C 2.393940 2.597076 0.000000 4 C 1.361313 2.447472 1.525634 0.000000 5 H 1.092972 2.226004 3.238745 2.045875 0.000000 6 H 2.077841 3.324861 2.221586 1.093190 2.245559 7 C 2.443879 1.499416 2.471617 2.841335 3.438828 8 C 2.782607 2.416421 1.502660 2.438683 3.839409 9 H 3.399748 3.722116 1.133865 2.257131 4.189032 10 H 2.236588 1.108794 3.705778 3.417961 2.599046 11 C 3.862499 3.735250 2.517021 3.304235 4.938549 12 H 4.306452 4.242561 2.371386 3.479208 5.323506 13 H 4.832760 4.620819 3.544936 4.323993 5.915759 14 C 3.250249 2.486849 3.630325 3.770313 4.197471 15 H 3.608344 2.745038 4.481614 4.424204 4.373801 16 H 4.149485 3.472026 4.103419 4.434939 5.151996 17 O 2.351163 1.445547 2.579916 2.858138 2.746260 18 S 3.004314 2.778694 1.808815 2.640769 3.457207 19 O 3.377114 3.643853 2.783377 2.970093 3.377809 6 7 8 9 10 6 H 0.000000 7 C 3.908945 0.000000 8 C 3.431029 1.433018 0.000000 9 H 2.634177 3.393355 2.111707 0.000000 10 H 4.222235 2.159090 3.380836 4.829333 0.000000 11 C 4.209151 2.523189 1.468632 2.529061 4.607310 12 H 4.203916 3.208039 1.849360 1.943460 5.226786 13 H 5.214193 3.268369 2.423090 3.432316 5.393626 14 C 4.854369 1.357324 2.386300 4.422386 2.687626 15 H 5.464431 2.101422 3.367014 5.371866 2.490555 16 H 5.519084 2.123991 2.680313 4.683374 3.742268 17 O 3.466657 2.422221 2.859370 3.626579 2.068371 18 S 2.951231 3.228081 2.780856 2.448427 3.710759 19 O 2.712448 4.464154 4.074193 3.236704 4.453938 11 12 13 14 15 11 C 0.000000 12 H 1.110225 0.000000 13 H 1.046246 1.633979 0.000000 14 C 2.814052 3.787346 3.217974 0.000000 15 H 3.886577 4.857881 4.246004 1.074994 0.000000 16 H 2.567586 3.597053 2.613723 1.070180 1.794972 17 O 4.326699 4.501598 5.254595 3.659776 3.985045 18 S 4.067642 3.801558 5.032003 4.581272 5.218439 19 O 5.281222 4.974456 6.291046 5.774325 6.319399 16 17 18 19 16 H 0.000000 17 O 4.524197 0.000000 18 S 5.216702 1.778936 0.000000 19 O 6.503592 2.653882 1.540399 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 0.006122 -1.073468 1.383878 2 6 0 -0.384105 -1.447084 -0.042409 3 6 0 0.219237 1.054499 0.308107 4 6 0 0.290766 0.240655 1.596556 5 1 0 0.726761 -1.740224 1.864194 6 1 0 1.169893 0.432673 2.217304 7 6 0 -1.502717 -0.541805 -0.463628 8 6 0 -1.144160 0.833942 -0.283916 9 1 0 0.317692 2.176748 0.436617 10 1 0 -0.657633 -2.510553 -0.196167 11 6 0 -2.159985 1.837414 0.059628 12 1 0 -1.455185 2.655024 -0.199931 13 1 0 -3.054631 2.321165 -0.185778 14 6 0 -2.798005 -0.885940 -0.248855 15 1 0 -3.076265 -1.923544 -0.288366 16 1 0 -3.601797 -0.217808 -0.478644 17 8 0 0.803459 -1.188442 -0.824969 18 16 0 1.571784 0.411628 -0.706360 19 8 0 2.861504 0.202342 0.109515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8782981 0.9229529 0.8063521 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 351.2633583305 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.004469 -0.006666 0.014865 Ang= 1.94 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) = 0.124405446016 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0036 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 0.007867125 0.018658218 0.035973201 2 6 -0.004443238 -0.008622983 0.003188859 3 6 -0.025827790 0.026771647 -0.022641967 4 6 0.036481720 -0.005341131 0.039342356 5 1 -0.007002494 -0.021512968 -0.019785820 6 1 -0.017835554 0.010369754 -0.020421514 7 6 -0.028689471 -0.021969837 -0.035550954 8 6 -0.037554753 0.036970154 -0.104827546 9 1 -0.005339147 -0.008282891 0.007970771 10 1 0.000224589 -0.000270960 0.009927067 11 6 0.061384887 0.007681186 0.134963558 12 1 -0.029524682 0.024649609 -0.016872057 13 1 0.000265264 -0.031437607 -0.014917693 14 6 0.047919341 -0.001494929 0.026735223 15 1 -0.008820802 -0.007226711 -0.005770921 16 1 -0.009381837 0.002007915 -0.008612664 17 8 0.001060859 0.010099214 0.006463996 18 16 -0.016309267 -0.039293748 0.039865711 19 8 0.035525247 0.008246068 -0.055029605 ------------------------------------------------------------------- Cartesian Forces: Max 0.134963558 RMS 0.032771260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092487871 RMS 0.015784172 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= -1.17D-01 DEPred=-1.14D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 8.4853D-01 1.7608D+00 Trust test= 1.02D+00 RLast= 5.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00558 0.00681 0.01086 Eigenvalues --- 0.01109 0.01444 0.01540 0.02055 0.02118 Eigenvalues --- 0.03268 0.05098 0.05579 0.06460 0.07177 Eigenvalues --- 0.07630 0.08810 0.09844 0.09938 0.10081 Eigenvalues --- 0.11191 0.11537 0.13474 0.14379 0.15117 Eigenvalues --- 0.15790 0.15999 0.16087 0.16281 0.18993 Eigenvalues --- 0.20910 0.21504 0.22912 0.25985 0.27795 Eigenvalues --- 0.28153 0.28471 0.29774 0.29864 0.31422 Eigenvalues --- 0.31457 0.31544 0.31582 0.36885 0.37096 Eigenvalues --- 0.37183 0.37230 0.39743 0.61998 0.73545 Eigenvalues --- 1.02660 RFO step: Lambda=-6.80902660D-02 EMin= 2.29960111D-03 Quartic linear search produced a step of 0.82355. Iteration 1 RMS(Cart)= 0.08830193 RMS(Int)= 0.03793431 Iteration 2 RMS(Cart)= 0.03859876 RMS(Int)= 0.01099132 Iteration 3 RMS(Cart)= 0.01728497 RMS(Int)= 0.00233644 Iteration 4 RMS(Cart)= 0.00003887 RMS(Int)= 0.00233603 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00233603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88216 0.00033 0.00690 -0.01189 -0.00563 2.87654 R2 2.57251 0.00974 0.01628 0.02374 0.03975 2.61226 R3 2.06542 0.00147 0.00433 0.00199 0.00632 2.07174 R4 2.83349 0.01736 0.07286 -0.01415 0.05825 2.89174 R5 2.09532 -0.00018 0.00267 -0.00344 -0.00077 2.09454 R6 2.73169 -0.00330 -0.01575 -0.00199 -0.01837 2.71331 R7 2.88303 -0.00854 -0.01092 -0.02170 -0.03220 2.85083 R8 2.83962 0.00365 -0.02241 0.05005 0.02847 2.86809 R9 2.14269 -0.00717 -0.01185 -0.01504 -0.02689 2.11581 R10 3.41817 0.00522 0.00076 0.00029 0.00152 3.41969 R11 2.06583 0.00052 0.00081 0.00258 0.00340 2.06923 R12 2.70801 0.03440 0.10146 0.03072 0.13272 2.84073 R13 2.56497 -0.00731 0.10627 -0.20445 -0.09818 2.46679 R14 2.77531 -0.09249 -0.32257 -0.17103 -0.49360 2.28171 R15 2.09802 0.01226 0.01027 0.02909 0.03936 2.13738 R16 1.97712 0.00199 -0.00521 0.01455 0.00933 1.98645 R17 2.03144 0.00532 0.01606 -0.00084 0.01522 2.04666 R18 2.02235 0.00608 0.01580 0.00243 0.01823 2.04058 R19 3.36170 -0.01831 -0.02117 -0.03425 -0.05576 3.30594 R20 2.91093 -0.06568 -0.04103 -0.05406 -0.09509 2.81585 A1 2.02203 -0.00154 0.00228 -0.01181 -0.00938 2.01264 A2 2.01554 0.00094 0.01135 0.00765 0.01546 2.03100 A3 1.96316 0.00825 0.02346 0.04788 0.06881 2.03197 A4 1.88146 0.00319 0.00140 0.01092 0.01215 1.89360 A5 2.01280 0.00184 0.00803 -0.00065 0.00668 2.01948 A6 1.82578 -0.00088 -0.00510 0.01710 0.01263 1.83841 A7 1.93487 -0.00068 0.00887 -0.00840 0.00045 1.93531 A8 1.93134 0.00087 0.00043 -0.00223 -0.00236 1.92898 A9 1.87465 -0.00439 -0.01449 -0.01569 -0.03000 1.84466 A10 1.87232 0.01014 0.02371 0.01430 0.03754 1.90986 A11 2.01329 0.00128 0.00745 -0.00340 0.00248 2.01577 A12 1.82245 -0.01099 -0.02965 -0.01640 -0.04554 1.77691 A13 1.84285 -0.00112 -0.00287 0.02733 0.02381 1.86666 A14 1.98813 -0.00794 -0.02386 -0.02544 -0.04903 1.93909 A15 1.92880 0.00847 0.02472 0.00191 0.02709 1.95589 A16 1.95326 0.00606 0.01995 0.01531 0.03452 1.98778 A17 2.01133 0.00052 0.00597 0.03292 0.03304 2.04437 A18 2.00816 0.00479 0.01920 0.01809 0.03159 2.03975 A19 1.93663 -0.00260 -0.01934 0.02215 0.00190 1.93853 A20 2.11111 -0.00234 0.00292 -0.00990 -0.00987 2.10124 A21 2.05143 0.00985 0.03628 0.02085 0.05671 2.10813 A22 2.00132 -0.00668 0.00162 -0.03292 -0.03101 1.97030 A23 2.02098 0.00488 -0.01194 0.06307 0.04926 2.07024 A24 2.10858 0.00426 0.01394 0.01389 0.02586 2.13444 A25 1.58020 0.05565 0.11238 0.24341 0.36517 1.94537 A26 2.59157 -0.02503 -0.03415 -0.10293 -0.12918 2.46239 A27 1.71883 -0.01680 -0.01141 -0.01243 -0.01339 1.70545 A28 2.07821 0.00875 0.03802 0.01005 0.04234 2.12055 A29 2.12291 0.00437 0.02581 0.00192 0.02200 2.14491 A30 1.98263 -0.00423 -0.01302 0.00554 -0.01352 1.96911 A31 2.07106 -0.00465 -0.01463 -0.02653 -0.04252 2.02855 A32 1.60492 0.01456 0.04139 0.03725 0.07993 1.68485 A33 1.95768 -0.01227 -0.03230 -0.03671 -0.06835 1.88933 A34 1.84910 -0.00603 -0.02582 -0.02004 -0.04333 1.80577 D1 -0.92416 -0.00080 0.00582 -0.01418 -0.00795 -0.93211 D2 -3.09621 -0.00375 -0.01247 -0.01133 -0.02328 -3.11949 D3 1.13206 0.00124 0.00441 -0.00312 0.00162 1.13369 D4 3.01055 -0.01327 -0.04545 -0.08587 -0.13122 2.87933 D5 0.83850 -0.01622 -0.06373 -0.08302 -0.14655 0.69195 D6 -1.21641 -0.01123 -0.04686 -0.07481 -0.12165 -1.33806 D7 -0.05011 0.00500 0.00932 0.02683 0.03543 -0.01468 D8 -2.38846 -0.00904 -0.04382 -0.04966 -0.09560 -2.48406 D9 2.32149 0.01403 0.05377 0.07960 0.13519 2.45668 D10 -0.01686 0.00000 0.00063 0.00311 0.00416 -0.01270 D11 0.93801 -0.00229 -0.00693 -0.00688 -0.01312 0.92489 D12 -1.57208 -0.01332 -0.04896 -0.06555 -0.11277 -1.68485 D13 -3.12699 0.00189 0.01020 -0.00564 0.00468 -3.12231 D14 0.64610 -0.00914 -0.03184 -0.06432 -0.09497 0.55113 D15 -1.04885 -0.00347 -0.00188 -0.03208 -0.03375 -1.08260 D16 2.72424 -0.01450 -0.04391 -0.09075 -0.13340 2.59084 D17 -0.92032 -0.00166 -0.00180 -0.01335 -0.01509 -0.93541 D18 1.10150 0.00200 -0.00274 0.00768 0.00499 1.10649 D19 -3.06750 -0.00108 -0.00078 -0.01380 -0.01417 -3.08167 D20 0.96589 -0.00177 -0.00467 -0.01958 -0.02568 0.94021 D21 -2.97740 0.01016 0.04139 0.06397 0.10567 -2.87172 D22 3.01329 0.00461 0.01195 0.02265 0.03372 3.04701 D23 -0.93000 0.01654 0.05801 0.10619 0.16507 -0.76493 D24 -1.14969 0.00816 0.02643 0.01134 0.03688 -1.11281 D25 1.19020 0.02009 0.07249 0.09489 0.16823 1.35844 D26 -0.93050 0.00705 0.02902 0.00658 0.03553 -0.89497 D27 1.65247 0.01250 0.03975 0.08328 0.12286 1.77533 D28 -3.08642 0.00069 0.00940 -0.01239 -0.00379 -3.09021 D29 -0.50345 0.00614 0.02013 0.06431 0.08354 -0.41992 D30 1.07721 -0.00435 -0.00521 -0.01842 -0.02376 1.05345 D31 -2.62301 0.00110 0.00552 0.05828 0.06357 -2.55944 D32 1.13141 -0.00460 -0.01999 -0.01637 -0.03464 1.09677 D33 -0.75535 -0.00233 -0.00553 -0.00465 -0.00719 -0.76254 D34 -0.90549 -0.00590 -0.01670 -0.01039 -0.02959 -0.93509 D35 -2.79225 -0.00363 -0.00224 0.00134 -0.00215 -2.79440 D36 -2.97662 -0.00516 -0.01510 -0.02977 -0.04553 -3.02215 D37 1.41981 -0.00290 -0.00064 -0.01804 -0.01809 1.40172 D38 -0.02932 -0.00294 -0.01535 0.01082 -0.00508 -0.03441 D39 -2.58178 -0.00865 -0.01728 -0.08602 -0.10321 -2.68499 D40 2.50461 0.00300 0.01228 0.05492 0.06831 2.57293 D41 -0.04784 -0.00270 0.01035 -0.04192 -0.02981 -0.07766 D42 -0.57423 0.01311 0.06034 0.04637 0.10858 -0.46565 D43 3.06141 -0.00641 -0.03609 0.00410 -0.03175 3.02966 D44 -3.04488 0.00600 0.03669 -0.01542 0.02102 -3.02385 D45 0.59077 -0.01352 -0.05975 -0.05768 -0.11930 0.47146 D46 0.84724 -0.02865 -0.09647 -0.22668 -0.32299 0.52425 D47 2.72014 0.02031 0.06604 0.11189 0.17380 2.89393 D48 -2.88972 -0.02654 -0.08998 -0.15941 -0.24526 -3.13498 D49 -1.01683 0.02241 0.07253 0.17916 0.25153 -0.76530 D50 -0.11945 0.00134 0.00437 0.01036 0.01576 -0.10369 D51 1.86546 -0.00779 -0.01960 -0.01937 -0.03913 1.82633 Item Value Threshold Converged? Maximum Force 0.092488 0.000450 NO RMS Force 0.015784 0.000300 NO Maximum Displacement 0.508891 0.001800 NO RMS Displacement 0.105440 0.001200 NO Predicted change in Energy=-1.168784D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840823 0.336149 1.089210 2 6 0 -0.339084 0.182036 0.893986 3 6 0 -1.213941 2.675610 0.989715 4 6 0 -2.301106 1.639012 1.128975 5 1 0 -2.317316 -0.370845 1.778429 6 1 0 -3.109958 1.861635 1.832675 7 6 0 0.072856 0.974993 -0.348256 8 6 0 -0.408420 2.396741 -0.266018 9 1 0 -1.565348 3.736592 0.923234 10 1 0 0.034185 -0.860168 0.839244 11 6 0 -0.621609 3.063551 -1.249788 12 1 0 -0.969281 4.104624 -0.976704 13 1 0 -0.205450 3.295038 -2.186918 14 6 0 0.197061 0.377322 -1.502100 15 1 0 0.438284 -0.676298 -1.570561 16 1 0 0.386356 0.910932 -2.421586 17 8 0 0.256846 0.746569 2.072018 18 16 0 -0.226303 2.378537 2.476675 19 8 0 -1.156922 2.190161 3.625069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522197 0.000000 3 C 2.424037 2.644324 0.000000 4 C 1.382350 2.455103 1.508594 0.000000 5 H 1.096316 2.236363 3.334725 2.112245 0.000000 6 H 2.119092 3.373416 2.228905 1.094987 2.369640 7 C 2.477215 1.530242 2.517560 2.873817 3.470877 8 C 2.852097 2.501067 1.517728 2.470307 3.934867 9 H 3.415618 3.760246 1.119638 2.232378 4.262376 10 H 2.238149 1.108384 3.752624 3.432700 2.578965 11 C 3.794221 3.602599 2.348772 3.241687 4.882683 12 H 4.385086 4.391278 2.443101 3.505265 5.425659 13 H 4.707705 4.381851 3.389948 4.257857 5.798504 14 C 3.296900 2.463091 3.671811 3.841257 4.200442 15 H 3.646061 2.723056 4.529917 4.489144 4.347685 16 H 4.197188 3.471394 4.160771 4.512099 5.156832 17 O 2.352567 1.435823 2.656274 2.868606 2.821545 18 S 2.950098 2.709657 1.809622 2.582247 3.524058 19 O 3.214912 3.487153 2.680298 2.800608 3.363829 6 7 8 9 10 6 H 0.000000 7 C 3.958901 0.000000 8 C 3.462536 1.503249 0.000000 9 H 2.593909 3.453524 2.132604 0.000000 10 H 4.275600 2.186199 3.467703 4.867829 0.000000 11 C 4.139814 2.378469 1.207431 2.462854 4.493294 12 H 4.184030 3.357914 1.933003 2.024971 5.380871 13 H 5.162164 2.973339 2.130257 3.423060 5.145952 14 C 4.925473 1.305372 2.443883 4.502558 2.653263 15 H 5.532914 2.086703 3.444171 5.450427 2.450360 16 H 5.588093 2.097877 2.736014 4.793884 3.727443 17 O 3.554719 2.437982 2.938037 3.685150 2.037379 18 S 2.999565 3.168543 2.748793 2.459783 3.638440 19 O 2.671134 4.333162 3.967806 3.139772 4.299310 11 12 13 14 15 11 C 0.000000 12 H 1.131054 0.000000 13 H 1.051184 1.644228 0.000000 14 C 2.819523 3.940707 3.023915 0.000000 15 H 3.900351 5.019075 4.070110 1.083046 0.000000 16 H 2.650071 3.758338 2.467644 1.079827 1.801732 17 O 4.144211 4.698364 4.984672 3.593639 3.914825 18 S 3.809467 3.931567 4.752843 4.473785 5.114080 19 O 4.981325 4.987653 5.992099 5.604241 6.144578 16 17 18 19 16 H 0.000000 17 O 4.498474 0.000000 18 S 5.149969 1.749428 0.000000 19 O 6.370257 2.548463 1.490082 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 0.079183 -1.064782 1.403253 2 6 0 -0.379316 -1.434342 -0.000416 3 6 0 0.248752 1.110646 0.347455 4 6 0 0.397871 0.267383 1.589440 5 1 0 0.716644 -1.795082 1.915324 6 1 0 1.249831 0.490852 2.239996 7 6 0 -1.531427 -0.507543 -0.394527 8 6 0 -1.149236 0.935410 -0.216832 9 1 0 0.408169 2.209775 0.489203 10 1 0 -0.657408 -2.496612 -0.151292 11 6 0 -1.967843 1.799101 -0.012362 12 1 0 -1.481411 2.815522 0.085390 13 1 0 -2.911851 2.125365 -0.340064 14 6 0 -2.769635 -0.893780 -0.247367 15 1 0 -3.041427 -1.942005 -0.265888 16 1 0 -3.612013 -0.239637 -0.416251 17 8 0 0.760193 -1.207657 -0.844052 18 16 0 1.489845 0.379434 -0.747875 19 8 0 2.730038 0.143697 0.043766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8557937 0.9737785 0.8461195 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 353.9325905136 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.004938 -0.010660 0.005906 Ang= 1.51 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) = 0.678990009396E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0020 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 0.001016645 0.038342013 0.031615963 2 6 -0.003204290 -0.000344423 -0.009539545 3 6 -0.017604509 0.006645084 -0.010941049 4 6 0.031297207 -0.033171287 0.029031721 5 1 -0.004466372 -0.009954292 -0.020444760 6 1 -0.011345498 0.006335809 -0.019212480 7 6 -0.038306210 0.015602416 0.039723091 8 6 0.026223306 -0.164884751 0.169807371 9 1 -0.004554620 -0.004185204 0.007806664 10 1 -0.000819257 -0.000660915 0.005956652 11 6 -0.013211849 0.194801701 -0.155491956 12 1 -0.015380338 0.000280066 -0.013668614 13 1 0.002570423 -0.019484318 -0.021548913 14 6 0.041010135 -0.021046559 -0.030265369 15 1 -0.006107066 -0.003479751 -0.004412164 16 1 -0.006141552 -0.000875260 -0.005325640 17 8 0.002273339 0.011231777 0.000064309 18 16 0.003256521 -0.023285040 0.024413416 19 8 0.013493986 0.008132935 -0.017568696 ------------------------------------------------------------------- Cartesian Forces: Max 0.194801701 RMS 0.048804099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.256952191 RMS 0.026694829 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= -5.65D-02 DEPred=-1.17D-01 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00554 0.00630 0.00644 Eigenvalues --- 0.00901 0.01104 0.01276 0.01317 0.01763 Eigenvalues --- 0.03318 0.05002 0.05318 0.06587 0.07357 Eigenvalues --- 0.07725 0.08507 0.09539 0.10732 0.11051 Eigenvalues --- 0.11575 0.12053 0.13774 0.14680 0.15834 Eigenvalues --- 0.15999 0.16032 0.16790 0.19024 0.21477 Eigenvalues --- 0.21855 0.22629 0.25931 0.27778 0.28190 Eigenvalues --- 0.28425 0.29769 0.29851 0.31405 0.31455 Eigenvalues --- 0.31536 0.31581 0.36869 0.36952 0.37093 Eigenvalues --- 0.37229 0.39205 0.61419 0.65437 0.74905 Eigenvalues --- 0.98941 RFO step: Lambda=-1.13281808D-01 EMin= 2.30010603D-03 Quartic linear search produced a step of -0.23219. Iteration 1 RMS(Cart)= 0.07226848 RMS(Int)= 0.01711615 Iteration 2 RMS(Cart)= 0.02511518 RMS(Int)= 0.00120112 Iteration 3 RMS(Cart)= 0.00013432 RMS(Int)= 0.00119018 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00119018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87654 -0.00338 0.00131 -0.00917 -0.00780 2.86874 R2 2.61226 -0.02333 -0.00923 -0.01415 -0.02324 2.58902 R3 2.07174 -0.00449 -0.00147 -0.00123 -0.00270 2.06904 R4 2.89174 -0.00207 -0.01353 0.03903 0.02547 2.91721 R5 2.09454 0.00005 0.00018 0.00026 0.00044 2.09499 R6 2.71331 0.00098 0.00427 -0.01178 -0.00750 2.70582 R7 2.85083 -0.00337 0.00748 -0.02430 -0.01676 2.83407 R8 2.86809 0.01306 -0.00661 0.02584 0.01919 2.88728 R9 2.11581 -0.00300 0.00624 -0.01933 -0.01309 2.10272 R10 3.41969 0.01442 -0.00035 -0.00169 -0.00208 3.41761 R11 2.06923 -0.00268 -0.00079 -0.00109 -0.00187 2.06735 R12 2.84073 0.00392 -0.03082 0.08718 0.05625 2.89698 R13 2.46679 0.04973 0.02280 0.03542 0.05821 2.52501 R14 2.28171 0.25695 0.11461 0.24948 0.36409 2.64580 R15 2.13738 0.00169 -0.00914 0.02247 0.01333 2.15071 R16 1.98645 0.01594 -0.00217 0.02059 0.01842 2.00487 R17 2.04666 0.00230 -0.00353 0.01215 0.00862 2.05528 R18 2.04058 0.00303 -0.00423 0.01437 0.01013 2.05071 R19 3.30594 -0.01301 0.01295 -0.05222 -0.03930 3.26664 R20 2.81585 -0.02300 0.02208 -0.07265 -0.05057 2.76527 A1 2.01264 0.00189 0.00218 -0.00099 0.00108 2.01373 A2 2.03100 0.00138 -0.00359 0.02268 0.01776 2.04875 A3 2.03197 0.00291 -0.01598 0.05227 0.03499 2.06696 A4 1.89360 0.00154 -0.00282 0.01063 0.00799 1.90160 A5 2.01948 0.00148 -0.00155 0.00725 0.00551 2.02499 A6 1.83841 0.00090 -0.00293 0.00746 0.00458 1.84299 A7 1.93531 -0.00169 -0.00010 0.00398 0.00371 1.93902 A8 1.92898 0.00068 0.00055 -0.00785 -0.00730 1.92168 A9 1.84466 -0.00288 0.00696 -0.02311 -0.01613 1.82853 A10 1.90986 0.00210 -0.00872 0.02944 0.02096 1.93082 A11 2.01577 0.00092 -0.00058 0.00151 0.00083 2.01660 A12 1.77691 -0.00194 0.01057 -0.03089 -0.02025 1.75666 A13 1.86666 -0.00033 -0.00553 0.01262 0.00701 1.87366 A14 1.93909 -0.00121 0.01139 -0.03842 -0.02706 1.91203 A15 1.95589 0.00041 -0.00629 0.02236 0.01610 1.97199 A16 1.98778 0.00404 -0.00802 0.02868 0.02052 2.00830 A17 2.04437 0.00104 -0.00767 0.02550 0.01636 2.06073 A18 2.03975 0.00189 -0.00733 0.03111 0.02253 2.06228 A19 1.93853 0.00250 -0.00044 0.00264 0.00193 1.94046 A20 2.10124 -0.00077 0.00229 -0.00236 -0.00054 2.10070 A21 2.10813 0.00172 -0.01317 0.04172 0.02827 2.13640 A22 1.97030 -0.00962 0.00720 -0.02830 -0.02102 1.94928 A23 2.07024 0.01159 -0.01144 0.04024 0.02875 2.09899 A24 2.13444 0.00068 -0.00600 0.01765 0.01158 2.14601 A25 1.94537 0.03027 -0.08479 0.26771 0.17652 2.12189 A26 2.46239 -0.01956 0.02999 -0.08672 -0.06293 2.39946 A27 1.70545 -0.00054 0.00311 -0.00260 -0.00622 1.69923 A28 2.12055 0.00495 -0.00983 0.04008 0.02823 2.14879 A29 2.14491 0.00306 -0.00511 0.02294 0.01582 2.16073 A30 1.96911 -0.00416 0.00314 -0.01408 -0.01299 1.95612 A31 2.02855 0.00117 0.00987 -0.02938 -0.01956 2.00899 A32 1.68485 -0.00172 -0.01856 0.05441 0.03567 1.72051 A33 1.88933 -0.00183 0.01587 -0.03968 -0.02386 1.86546 A34 1.80577 0.00100 0.01006 -0.02382 -0.01383 1.79194 D1 -0.93211 -0.00159 0.00185 0.00231 0.00417 -0.92794 D2 -3.11949 -0.00171 0.00541 -0.01726 -0.01180 -3.13129 D3 1.13369 0.00044 -0.00038 0.00234 0.00207 1.13576 D4 2.87933 -0.01132 0.03047 -0.12087 -0.09055 2.78878 D5 0.69195 -0.01144 0.03403 -0.14044 -0.10652 0.58543 D6 -1.33806 -0.00929 0.02825 -0.12084 -0.09265 -1.43070 D7 -0.01468 0.00123 -0.00823 0.01830 0.00993 -0.00475 D8 -2.48406 -0.00908 0.02220 -0.11059 -0.08861 -2.57267 D9 2.45668 0.01037 -0.03139 0.12989 0.09874 2.55542 D10 -0.01270 0.00006 -0.00097 0.00100 0.00020 -0.01249 D11 0.92489 -0.00191 0.00305 -0.01229 -0.00915 0.91574 D12 -1.68485 -0.00869 0.02618 -0.10072 -0.07437 -1.75922 D13 -3.12231 -0.00007 -0.00109 0.00790 0.00685 -3.11546 D14 0.55113 -0.00685 0.02205 -0.08053 -0.05837 0.49277 D15 -1.08260 -0.00424 0.00784 -0.02301 -0.01518 -1.09778 D16 2.59084 -0.01102 0.03097 -0.11144 -0.08040 2.51044 D17 -0.93541 0.00189 0.00350 -0.00355 -0.00018 -0.93559 D18 1.10649 0.00455 -0.00116 0.00924 0.00814 1.11463 D19 -3.08167 0.00118 0.00329 -0.00400 -0.00068 -3.08235 D20 0.94021 0.00044 0.00596 -0.01728 -0.01147 0.92874 D21 -2.87172 0.01038 -0.02454 0.10898 0.08466 -2.78707 D22 3.04701 0.00226 -0.00783 0.02275 0.01479 3.06180 D23 -0.76493 0.01219 -0.03833 0.14901 0.11092 -0.65401 D24 -1.11281 0.00193 -0.00856 0.02984 0.02113 -1.09168 D25 1.35844 0.01186 -0.03906 0.15610 0.11726 1.47570 D26 -0.89497 0.00316 -0.00825 0.03579 0.02743 -0.86754 D27 1.77533 0.00838 -0.02853 0.09946 0.07086 1.84619 D28 -3.09021 0.00091 0.00088 0.00713 0.00798 -3.08223 D29 -0.41992 0.00614 -0.01940 0.07080 0.05141 -0.36850 D30 1.05345 0.00136 0.00552 -0.00529 0.00015 1.05360 D31 -2.55944 0.00658 -0.01476 0.05837 0.04358 -2.51586 D32 1.09677 -0.00410 0.00804 -0.02833 -0.02009 1.07669 D33 -0.76254 -0.00412 0.00167 -0.01465 -0.01287 -0.77541 D34 -0.93509 -0.00497 0.00687 -0.02942 -0.02263 -0.95772 D35 -2.79440 -0.00499 0.00050 -0.01575 -0.01541 -2.80981 D36 -3.02215 -0.00399 0.01057 -0.03422 -0.02357 -3.04572 D37 1.40172 -0.00402 0.00420 -0.02054 -0.01635 1.38537 D38 -0.03441 0.00001 0.00118 -0.00989 -0.00879 -0.04320 D39 -2.68499 -0.00862 0.02397 -0.08246 -0.05849 -2.74349 D40 2.57293 0.00596 -0.01586 0.06350 0.04771 2.62064 D41 -0.07766 -0.00268 0.00692 -0.00907 -0.00200 -0.07965 D42 -0.46565 0.01017 -0.02521 0.12447 0.09956 -0.36610 D43 3.02966 -0.00258 0.00737 -0.04535 -0.03801 2.99165 D44 -3.02385 0.00261 -0.00488 0.04101 0.03616 -2.98769 D45 0.47146 -0.01015 0.02770 -0.12880 -0.10140 0.37006 D46 0.52425 -0.01629 0.07500 -0.26003 -0.18605 0.33821 D47 2.89393 0.01247 -0.04035 0.15792 0.11831 3.01224 D48 -3.13498 -0.01300 0.05695 -0.20205 -0.14585 3.00236 D49 -0.76530 0.01575 -0.05840 0.21590 0.15851 -0.60679 D50 -0.10369 0.00069 -0.00366 0.00923 0.00555 -0.09814 D51 1.82633 -0.00153 0.00909 -0.02124 -0.01212 1.81421 Item Value Threshold Converged? Maximum Force 0.256952 0.000450 NO RMS Force 0.026695 0.000300 NO Maximum Displacement 0.544447 0.001800 NO RMS Displacement 0.090282 0.001200 NO Predicted change in Energy=-9.033102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850882 0.331110 1.149707 2 6 0 -0.358372 0.160167 0.931241 3 6 0 -1.223998 2.668593 1.047324 4 6 0 -2.291539 1.627170 1.205344 5 1 0 -2.359062 -0.419038 1.764370 6 1 0 -3.142263 1.854243 1.854598 7 6 0 0.061041 0.965156 -0.317419 8 6 0 -0.413360 2.419905 -0.223675 9 1 0 -1.582326 3.721429 1.011735 10 1 0 0.008365 -0.884486 0.874316 11 6 0 -0.594164 3.235981 -1.346887 12 1 0 -1.072673 4.265342 -1.264813 13 1 0 -0.138877 3.373010 -2.295316 14 6 0 0.249943 0.347512 -1.487120 15 1 0 0.450390 -0.718186 -1.570800 16 1 0 0.412569 0.868036 -2.425333 17 8 0 0.266380 0.703141 2.099607 18 16 0 -0.199699 2.319764 2.496421 19 8 0 -1.111448 2.123341 3.624000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518070 0.000000 3 C 2.422249 2.656122 0.000000 4 C 1.370053 2.442204 1.499725 0.000000 5 H 1.094888 2.243288 3.366896 2.122271 0.000000 6 H 2.117657 3.387113 2.234860 1.093995 2.406107 7 C 2.491971 1.543719 2.532893 2.879531 3.479474 8 C 2.883697 2.538360 1.527880 2.489594 3.974629 9 H 3.403736 3.766580 1.112712 2.219547 4.279397 10 H 2.238373 1.108619 3.764708 3.421630 2.571682 11 C 4.031203 3.834853 2.539855 3.461681 5.114093 12 H 4.681206 4.710132 2.813980 3.814087 5.724872 13 H 4.904314 4.558641 3.584262 4.465034 5.982466 14 C 3.371437 2.500723 3.739428 3.917399 4.238713 15 H 3.714571 2.772330 4.596566 4.552564 4.371026 16 H 4.265257 3.515967 4.240248 4.590240 5.185761 17 O 2.350216 1.431857 2.681703 2.862951 2.874825 18 S 2.914582 2.671858 1.808522 2.553891 3.563676 19 O 3.143403 3.416449 2.636138 2.736548 3.387987 6 7 8 9 10 6 H 0.000000 7 C 3.971057 0.000000 8 C 3.476508 1.533016 0.000000 9 H 2.574919 3.473376 2.141654 0.000000 10 H 4.288129 2.200950 3.507483 4.874796 0.000000 11 C 4.318740 2.577935 1.400099 2.602925 4.719644 12 H 4.452789 3.615811 2.219076 2.395465 5.680250 13 H 5.343105 3.122468 2.296834 3.625124 5.309851 14 C 4.994435 1.336176 2.516163 4.580917 2.674426 15 H 5.590877 2.134525 3.522559 5.523730 2.490308 16 H 5.650421 2.139230 2.817402 4.892330 3.757979 17 O 3.606094 2.439843 2.967653 3.702870 2.021996 18 S 3.047512 3.133791 2.730311 2.465890 3.597462 19 O 2.706918 4.272108 3.921719 3.098312 4.226318 11 12 13 14 15 11 C 0.000000 12 H 1.138108 0.000000 13 H 1.060934 1.652322 0.000000 14 C 3.012547 4.141030 3.155631 0.000000 15 H 4.095933 5.220048 4.196432 1.087609 0.000000 16 H 2.789933 3.885157 2.568247 1.085190 1.802154 17 O 4.362814 5.079534 5.158274 3.604352 3.940294 18 S 3.970651 4.323683 4.906503 4.467724 5.118012 19 O 5.120085 5.337617 6.127468 5.579471 6.123689 16 17 18 19 16 H 0.000000 17 O 4.530304 0.000000 18 S 5.167790 1.728631 0.000000 19 O 6.363399 2.497830 1.463319 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 0.197483 -1.048076 1.418528 2 6 0 -0.272499 -1.460022 0.035071 3 6 0 0.228983 1.128502 0.356076 4 6 0 0.451273 0.288717 1.578583 5 1 0 0.807836 -1.765044 1.977281 6 1 0 1.247400 0.582513 2.269012 7 6 0 -1.485903 -0.591953 -0.361384 8 6 0 -1.173531 0.900798 -0.205640 9 1 0 0.355861 2.224866 0.497558 10 1 0 -0.490771 -2.538074 -0.103487 11 6 0 -2.166736 1.873510 -0.039348 12 1 0 -1.907427 2.953901 0.207237 13 1 0 -3.157354 2.045428 -0.378025 14 6 0 -2.726253 -1.078388 -0.259995 15 1 0 -2.946327 -2.143057 -0.229353 16 1 0 -3.621987 -0.480395 -0.393046 17 8 0 0.829137 -1.195229 -0.840426 18 16 0 1.453919 0.414864 -0.766869 19 8 0 2.687509 0.245666 0.001849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7713459 0.9660478 0.8255234 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 351.0182303237 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.005399 -0.005164 -0.023915 Ang= 2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228501524858E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0007 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 0.002302510 0.025740641 0.025464126 2 6 0.000649414 0.001732694 -0.017908610 3 6 -0.004691454 0.007784497 -0.038297777 4 6 0.018116364 -0.026746053 0.021916879 5 1 -0.002642299 -0.006542037 -0.018294708 6 1 -0.008365435 0.006407963 -0.016877668 7 6 -0.037706875 0.022753779 -0.000607526 8 6 -0.019718280 0.002362498 -0.065690723 9 1 -0.003561506 -0.002305776 0.005910820 10 1 -0.001478807 -0.000696295 0.003378517 11 6 0.013794489 0.009677911 0.074944921 12 1 0.001036143 -0.024915846 0.007154227 13 1 0.005478664 -0.023792570 -0.004102059 14 6 0.023092764 0.002113052 0.005102739 15 1 -0.004102461 0.002100884 0.000065946 16 1 -0.003809813 -0.000149519 0.001480159 17 8 0.004525948 0.008545428 -0.003053334 18 16 0.017494456 -0.010847567 0.015596476 19 8 -0.000413821 0.006776318 0.003817594 ------------------------------------------------------------------- Cartesian Forces: Max 0.074944921 RMS 0.019116244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087944627 RMS 0.011235357 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= -4.50D-02 DEPred=-9.03D-02 R= 4.99D-01 Trust test= 4.99D-01 RLast= 6.51D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00386 0.00547 0.00599 Eigenvalues --- 0.00711 0.00827 0.00991 0.01167 0.01590 Eigenvalues --- 0.03339 0.04925 0.05185 0.06614 0.07494 Eigenvalues --- 0.07840 0.08431 0.09949 0.11099 0.11564 Eigenvalues --- 0.11953 0.12169 0.14183 0.14782 0.15872 Eigenvalues --- 0.16000 0.16062 0.17147 0.19357 0.21847 Eigenvalues --- 0.22180 0.22908 0.25984 0.27710 0.28155 Eigenvalues --- 0.28445 0.29771 0.29853 0.31390 0.31455 Eigenvalues --- 0.31537 0.31581 0.36695 0.36944 0.37082 Eigenvalues --- 0.37230 0.39241 0.61495 0.73776 0.89435 Eigenvalues --- 0.98793 RFO step: Lambda=-3.08719823D-02 EMin= 2.30012325D-03 Quartic linear search produced a step of -0.19665. Iteration 1 RMS(Cart)= 0.06642203 RMS(Int)= 0.00366549 Iteration 2 RMS(Cart)= 0.00420169 RMS(Int)= 0.00120355 Iteration 3 RMS(Cart)= 0.00001712 RMS(Int)= 0.00120343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86874 -0.00336 0.00153 -0.01389 -0.01214 2.85660 R2 2.58902 -0.01729 0.00457 -0.07227 -0.06714 2.52189 R3 2.06904 -0.00456 0.00053 -0.01563 -0.01510 2.05394 R4 2.91721 -0.01206 -0.00501 -0.04167 -0.04652 2.87068 R5 2.09499 -0.00001 -0.00009 -0.00124 -0.00133 2.09366 R6 2.70582 0.00471 0.00147 0.00814 0.00931 2.71513 R7 2.83407 -0.00014 0.00330 -0.00032 0.00325 2.83732 R8 2.88728 -0.01491 -0.00377 -0.02312 -0.02705 2.86022 R9 2.10272 -0.00122 0.00257 -0.00121 0.00136 2.10408 R10 3.41761 0.02064 0.00041 0.05953 0.05994 3.47755 R11 2.06735 -0.00218 0.00037 -0.00888 -0.00852 2.05884 R12 2.89698 -0.03544 -0.01106 -0.09701 -0.10809 2.78889 R13 2.52501 -0.00555 -0.01145 0.04578 0.03433 2.55934 R14 2.64580 -0.08794 -0.07160 -0.03420 -0.10579 2.54001 R15 2.15071 -0.02245 -0.00262 -0.03931 -0.04193 2.10878 R16 2.00487 0.00295 -0.00362 0.01315 0.00953 2.01440 R17 2.05528 -0.00282 -0.00170 -0.00524 -0.00693 2.04835 R18 2.05071 -0.00192 -0.00199 -0.00357 -0.00556 2.04515 R19 3.26664 -0.00490 0.00773 0.02834 0.03550 3.30213 R20 2.76527 0.00229 0.00995 0.01925 0.02920 2.79447 A1 2.01373 -0.00031 -0.00021 0.00728 0.00631 2.02003 A2 2.04875 0.00123 -0.00349 0.03812 0.02953 2.07829 A3 2.06696 0.00437 -0.00688 0.04956 0.03735 2.10431 A4 1.90160 -0.00210 -0.00157 -0.00803 -0.00868 1.89292 A5 2.02499 -0.00043 -0.00108 0.00577 0.00416 2.02914 A6 1.84299 0.00544 -0.00090 0.01237 0.01146 1.85445 A7 1.93902 0.00192 -0.00073 0.00623 0.00506 1.94408 A8 1.92168 -0.00323 0.00143 -0.01611 -0.01455 1.90713 A9 1.82853 -0.00163 0.00317 -0.00113 0.00194 1.83047 A10 1.93082 -0.00370 -0.00412 -0.01397 -0.01750 1.91332 A11 2.01660 -0.00056 -0.00016 0.00375 0.00324 2.01984 A12 1.75666 0.00621 0.00398 0.02109 0.02539 1.78205 A13 1.87366 0.00380 -0.00138 0.01433 0.01272 1.88638 A14 1.91203 -0.00348 0.00532 -0.01396 -0.00840 1.90363 A15 1.97199 -0.00277 -0.00317 -0.01343 -0.01692 1.95507 A16 2.00830 -0.00087 -0.00403 0.00575 0.00106 2.00936 A17 2.06073 0.00557 -0.00322 0.05777 0.04977 2.11050 A18 2.06228 0.00042 -0.00443 0.03230 0.02235 2.08463 A19 1.94046 0.00197 -0.00038 0.01172 0.01079 1.95125 A20 2.10070 0.00256 0.00011 0.02799 0.02563 2.12634 A21 2.13640 -0.00206 -0.00556 0.01628 0.00774 2.14414 A22 1.94928 0.00671 0.00413 0.01617 0.02025 1.96953 A23 2.09899 -0.00030 -0.00565 0.02286 0.01534 2.11433 A24 2.14601 -0.00482 -0.00228 0.00238 -0.00201 2.14401 A25 2.12189 -0.00090 -0.03471 0.03605 0.00143 2.12332 A26 2.39946 -0.01965 0.01237 -0.07709 -0.06462 2.33484 A27 1.69923 0.02197 0.00122 0.09603 0.09735 1.79658 A28 2.14879 0.00078 -0.00555 0.01103 0.00444 2.15323 A29 2.16073 -0.00077 -0.00311 0.00378 -0.00037 2.16036 A30 1.95612 0.00096 0.00255 0.00791 0.00942 1.96554 A31 2.00899 0.00312 0.00385 0.01737 0.02112 2.03011 A32 1.72051 -0.01031 -0.00701 -0.04348 -0.05018 1.67033 A33 1.86546 0.00251 0.00469 0.01157 0.01707 1.88253 A34 1.79194 0.00710 0.00272 0.06294 0.06613 1.85807 D1 -0.92794 0.00260 -0.00082 0.01235 0.01112 -0.91682 D2 -3.13129 0.00213 0.00232 0.00623 0.00843 -3.12285 D3 1.13576 0.00071 -0.00041 -0.00384 -0.00413 1.13163 D4 2.78878 -0.00772 0.01781 -0.16348 -0.14645 2.64233 D5 0.58543 -0.00819 0.02095 -0.16961 -0.14914 0.43630 D6 -1.43070 -0.00961 0.01822 -0.17968 -0.16170 -1.59240 D7 -0.00475 -0.00064 -0.00195 -0.00487 -0.00664 -0.01139 D8 -2.57267 -0.00939 0.01742 -0.17779 -0.16208 -2.73475 D9 2.55542 0.00870 -0.01942 0.16875 0.15054 2.70596 D10 -0.01249 -0.00006 -0.00004 -0.00418 -0.00490 -0.01739 D11 0.91574 0.00061 0.00180 -0.00060 0.00173 0.91747 D12 -1.75922 -0.00384 0.01462 -0.11950 -0.10489 -1.86411 D13 -3.11546 -0.00013 -0.00135 0.00545 0.00425 -3.11121 D14 0.49277 -0.00458 0.01148 -0.11345 -0.10237 0.39039 D15 -1.09778 -0.00294 0.00299 -0.00197 0.00081 -1.09697 D16 2.51044 -0.00739 0.01581 -0.12087 -0.10581 2.40463 D17 -0.93559 0.00071 0.00004 0.01279 0.01182 -0.92377 D18 1.11463 -0.00036 -0.00160 0.00210 0.00057 1.11520 D19 -3.08235 -0.00067 0.00013 0.00059 0.00024 -3.08211 D20 0.92874 -0.00337 0.00226 -0.01796 -0.01527 0.91347 D21 -2.78707 0.00716 -0.01665 0.16391 0.14733 -2.63973 D22 3.06180 -0.00168 -0.00291 -0.00723 -0.00994 3.05186 D23 -0.65401 0.00886 -0.02181 0.17465 0.15266 -0.50135 D24 -1.09168 -0.00113 -0.00416 -0.00735 -0.01150 -1.10318 D25 1.47570 0.00941 -0.02306 0.17452 0.15111 1.62681 D26 -0.86754 0.00133 -0.00540 0.02146 0.01533 -0.85220 D27 1.84619 0.00382 -0.01394 0.11545 0.10141 1.94760 D28 -3.08223 0.00184 -0.00157 0.01602 0.01418 -3.06805 D29 -0.36850 0.00434 -0.01011 0.11001 0.10025 -0.26825 D30 1.05360 0.00495 -0.00003 0.03187 0.03198 1.08558 D31 -2.51586 0.00744 -0.00857 0.12585 0.11806 -2.39780 D32 1.07669 -0.00112 0.00395 -0.01049 -0.00579 1.07090 D33 -0.77541 -0.00564 0.00253 -0.06525 -0.06222 -0.83763 D34 -0.95772 0.00136 0.00445 0.00035 0.00491 -0.95280 D35 -2.80981 -0.00317 0.00303 -0.05440 -0.05152 -2.86133 D36 -3.04572 0.00075 0.00463 0.00058 0.00541 -3.04031 D37 1.38537 -0.00378 0.00322 -0.05418 -0.05102 1.33435 D38 -0.04320 -0.00067 0.00173 -0.01090 -0.00905 -0.05224 D39 -2.74349 -0.00465 0.01150 -0.11382 -0.10189 -2.84538 D40 2.62064 0.00535 -0.00938 0.11445 0.10443 2.72506 D41 -0.07965 0.00138 0.00039 0.01153 0.01158 -0.06807 D42 -0.36610 0.00618 -0.01958 0.13905 0.11987 -0.24623 D43 2.99165 0.00021 0.00747 -0.00025 0.00754 2.99919 D44 -2.98769 -0.00006 -0.00711 0.00723 -0.00019 -2.98788 D45 0.37006 -0.00604 0.01994 -0.13207 -0.11252 0.25754 D46 0.33821 -0.00748 0.03659 -0.13325 -0.09652 0.24169 D47 3.01224 0.00398 -0.02327 0.09320 0.07006 3.08230 D48 3.00236 -0.00166 0.02868 -0.02410 0.00445 3.00681 D49 -0.60679 0.00981 -0.03117 0.20235 0.17103 -0.43576 D50 -0.09814 0.00025 -0.00109 -0.00150 -0.00222 -0.10036 D51 1.81421 0.00158 0.00238 0.01308 0.01477 1.82898 Item Value Threshold Converged? Maximum Force 0.087945 0.000450 NO RMS Force 0.011235 0.000300 NO Maximum Displacement 0.285673 0.001800 NO RMS Displacement 0.067473 0.001200 NO Predicted change in Energy=-3.141008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854723 0.341393 1.175962 2 6 0 -0.374670 0.177497 0.915858 3 6 0 -1.244733 2.654261 1.051132 4 6 0 -2.296697 1.599140 1.236693 5 1 0 -2.395284 -0.459117 1.674279 6 1 0 -3.213481 1.845202 1.771433 7 6 0 -0.011935 0.980933 -0.321308 8 6 0 -0.468735 2.380555 -0.219218 9 1 0 -1.614562 3.703707 1.010852 10 1 0 -0.001635 -0.863347 0.845397 11 6 0 -0.570083 3.193826 -1.284565 12 1 0 -1.035756 4.204991 -1.207284 13 1 0 -0.095741 3.221839 -2.238776 14 6 0 0.267289 0.383703 -1.504353 15 1 0 0.469081 -0.676614 -1.604011 16 1 0 0.404261 0.922519 -2.432887 17 8 0 0.298172 0.734094 2.056835 18 16 0 -0.147782 2.364489 2.500000 19 8 0 -1.002961 2.253120 3.701260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511645 0.000000 3 C 2.395210 2.628625 0.000000 4 C 1.334526 2.412093 1.501447 0.000000 5 H 1.086896 2.250191 3.377159 2.106567 0.000000 6 H 2.112405 3.401779 2.247083 1.089489 2.447197 7 C 2.459003 1.519100 2.490664 2.833670 3.425852 8 C 2.832962 2.480063 1.513564 2.464089 3.919268 9 H 3.374922 3.739053 1.113433 2.223851 4.287046 10 H 2.234861 1.107915 3.736467 3.388845 2.565152 11 C 3.980058 3.738754 2.490333 3.446877 5.042827 12 H 4.612803 4.600595 2.747521 3.788595 5.648506 13 H 4.801190 4.392896 3.530697 4.422245 5.843743 14 C 3.418890 2.512380 3.737934 3.945206 4.231234 15 H 3.763595 2.791265 4.591478 4.571454 4.358793 16 H 4.297034 3.517937 4.225695 4.606388 5.158990 17 O 2.359048 1.436784 2.660646 2.855571 2.970658 18 S 2.959670 2.709967 1.840241 2.607593 3.702139 19 O 3.279837 3.530075 2.691197 2.859288 3.661072 6 7 8 9 10 6 H 0.000000 7 C 3.921278 0.000000 8 C 3.432627 1.475815 0.000000 9 H 2.566918 3.428784 2.139328 0.000000 10 H 4.302294 2.182355 3.445938 4.846327 0.000000 11 C 4.259749 2.477153 1.344115 2.572908 4.617415 12 H 4.379936 3.496814 2.150896 2.346578 5.565155 13 H 5.262814 2.950486 2.219346 3.619268 5.119543 14 C 4.998251 1.354344 2.486106 4.570563 2.673720 15 H 5.595931 2.150388 3.484743 5.510562 2.501209 16 H 5.622785 2.152997 2.790756 4.865182 3.755158 17 O 3.694283 2.410946 2.911940 3.683915 2.027137 18 S 3.193585 3.145228 2.738141 2.482440 3.630150 19 O 2.962605 4.333779 3.958760 3.117138 4.344073 11 12 13 14 15 11 C 0.000000 12 H 1.115920 0.000000 13 H 1.065976 1.707101 0.000000 14 C 2.940457 4.048261 2.954011 0.000000 15 H 4.020225 5.123670 3.989973 1.083939 0.000000 16 H 2.725220 3.788189 2.361049 1.082247 1.802349 17 O 4.238997 4.947823 4.979590 3.578518 3.926971 18 S 3.897315 4.233190 4.815989 4.486719 5.145069 19 O 5.092225 5.282487 6.086500 5.675091 6.236678 16 17 18 19 16 H 0.000000 17 O 4.494926 0.000000 18 S 5.168888 1.747414 0.000000 19 O 6.432614 2.589308 1.478769 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 0.139285 -1.100807 1.408211 2 6 0 -0.350899 -1.440431 0.019165 3 6 0 0.260694 1.082654 0.431077 4 6 0 0.442085 0.181794 1.618465 5 1 0 0.590138 -1.881829 2.014905 6 1 0 1.132289 0.471616 2.410051 7 6 0 -1.499402 -0.508281 -0.326814 8 6 0 -1.133671 0.908053 -0.131184 9 1 0 0.424427 2.167955 0.618282 10 1 0 -0.622306 -2.499613 -0.159566 11 6 0 -2.046030 1.891337 -0.045176 12 1 0 -1.758921 2.934401 0.228437 13 1 0 -3.044411 2.004242 -0.401256 14 6 0 -2.783415 -0.937901 -0.358169 15 1 0 -3.061673 -1.985506 -0.362616 16 1 0 -3.635215 -0.280518 -0.474548 17 8 0 0.749723 -1.186713 -0.868869 18 16 0 1.480939 0.396856 -0.763565 19 8 0 2.763873 0.219344 -0.049893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7906832 0.9521595 0.8296834 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 351.3802351760 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.015391 0.003061 0.017730 Ang= -2.71 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) = -0.674383100505E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9998 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 0.006348696 -0.012833766 0.018310389 2 6 0.002808647 -0.004073130 -0.004688169 3 6 -0.007062432 0.010318708 -0.015507169 4 6 0.002699889 0.013155250 0.019688028 5 1 -0.001302559 -0.007062524 -0.012940466 6 1 -0.005028333 0.005945029 -0.012224740 7 6 -0.009624780 -0.012058291 -0.029008168 8 6 -0.011456295 -0.000053307 -0.021153473 9 1 -0.003473401 -0.003137518 0.006377800 10 1 -0.001092428 -0.001637541 0.004853161 11 6 0.005936402 0.033788667 0.021426466 12 1 0.000044410 -0.013641056 0.002571566 13 1 0.002383329 -0.016182692 -0.003164922 14 6 0.009173905 0.007495369 0.021642704 15 1 -0.001637968 0.001825909 0.001054323 16 1 -0.001521329 0.000112520 0.001659702 17 8 0.002161528 0.012196188 0.003710957 18 16 0.001210340 -0.018481597 0.011361990 19 8 0.009432380 0.004323782 -0.013969980 ------------------------------------------------------------------- Cartesian Forces: Max 0.033788667 RMS 0.011392721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024196110 RMS 0.005514295 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= -2.96D-02 DEPred=-3.14D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 1.4270D+00 1.9608D+00 Trust test= 9.42D-01 RLast= 6.54D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00277 0.00493 0.00520 Eigenvalues --- 0.00534 0.00665 0.00923 0.00987 0.01382 Eigenvalues --- 0.03272 0.04934 0.05212 0.06558 0.07517 Eigenvalues --- 0.08127 0.08460 0.10033 0.11300 0.11554 Eigenvalues --- 0.12115 0.13362 0.13749 0.14721 0.14926 Eigenvalues --- 0.15994 0.16008 0.17867 0.20157 0.22674 Eigenvalues --- 0.23297 0.24713 0.27198 0.27837 0.28390 Eigenvalues --- 0.29569 0.29786 0.31303 0.31454 0.31487 Eigenvalues --- 0.31573 0.33355 0.35727 0.36985 0.37170 Eigenvalues --- 0.37230 0.39480 0.60301 0.66451 0.74917 Eigenvalues --- 0.99665 RFO step: Lambda=-2.84737789D-02 EMin= 2.29650246D-03 Quartic linear search produced a step of 0.48341. Iteration 1 RMS(Cart)= 0.06926350 RMS(Int)= 0.01141237 Iteration 2 RMS(Cart)= 0.01142400 RMS(Int)= 0.00314561 Iteration 3 RMS(Cart)= 0.00025132 RMS(Int)= 0.00313610 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00313610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85660 0.00183 -0.00587 0.00957 0.00430 2.86089 R2 2.52189 0.02091 -0.03245 0.10738 0.07614 2.59803 R3 2.05394 -0.00008 -0.00730 0.00624 -0.00106 2.05287 R4 2.87068 0.00378 -0.02249 0.04582 0.02356 2.89424 R5 2.09366 0.00086 -0.00064 0.00471 0.00407 2.09773 R6 2.71513 0.00334 0.00450 0.00787 0.01177 2.72690 R7 2.83732 -0.00092 0.00157 -0.00666 -0.00464 2.83269 R8 2.86022 -0.00034 -0.01308 0.00717 -0.00587 2.85435 R9 2.10408 -0.00203 0.00066 -0.01245 -0.01179 2.09229 R10 3.47755 0.00667 0.02898 -0.02547 0.00319 3.48075 R11 2.05884 -0.00043 -0.00412 0.00282 -0.00130 2.05754 R12 2.78889 0.00513 -0.05225 0.08251 0.03061 2.81950 R13 2.55934 -0.02420 0.01660 -0.10509 -0.08850 2.47084 R14 2.54001 -0.01474 -0.05114 -0.00831 -0.05945 2.48056 R15 2.10878 -0.01220 -0.02027 -0.02381 -0.04408 2.06471 R16 2.01440 0.00347 0.00461 0.01105 0.01566 2.03006 R17 2.04835 -0.00219 -0.00335 -0.00081 -0.00416 2.04419 R18 2.04515 -0.00156 -0.00269 0.00129 -0.00140 2.04375 R19 3.30213 -0.00993 0.01716 -0.05753 -0.04196 3.26018 R20 2.79447 -0.01713 0.01411 -0.05148 -0.03737 2.75710 A1 2.02003 -0.00352 0.00305 -0.01474 -0.01278 2.00725 A2 2.07829 -0.00109 0.01428 0.00483 0.00674 2.08503 A3 2.10431 0.00623 0.01806 0.05892 0.06577 2.17008 A4 1.89292 0.00150 -0.00419 0.00261 0.00017 1.89309 A5 2.02914 -0.00193 0.00201 -0.00728 -0.00678 2.02237 A6 1.85445 0.00252 0.00554 0.01348 0.01987 1.87433 A7 1.94408 0.00179 0.00245 0.02160 0.02320 1.96728 A8 1.90713 -0.00373 -0.00704 -0.01994 -0.02682 1.88031 A9 1.83047 -0.00048 0.00094 -0.01302 -0.01236 1.81811 A10 1.91332 0.00352 -0.00846 0.02261 0.01536 1.92868 A11 2.01984 -0.00221 0.00157 -0.01160 -0.01160 2.00824 A12 1.78205 -0.00002 0.01227 -0.00952 0.00384 1.78588 A13 1.88638 0.00199 0.00615 0.02878 0.03424 1.92062 A14 1.90363 -0.00568 -0.00406 -0.04395 -0.04770 1.85593 A15 1.95507 0.00196 -0.00818 0.00869 0.00015 1.95522 A16 2.00936 -0.00116 0.00051 0.00804 0.00695 2.01631 A17 2.11050 0.00457 0.02406 0.04083 0.05356 2.16406 A18 2.08463 -0.00155 0.01080 0.00083 -0.00118 2.08344 A19 1.95125 0.00093 0.00522 0.00443 0.00788 1.95913 A20 2.12634 -0.00218 0.01239 -0.00134 0.00352 2.12986 A21 2.14414 0.00291 0.00374 0.03501 0.03193 2.17607 A22 1.96953 0.00010 0.00979 -0.00907 0.00038 1.96991 A23 2.11433 -0.00193 0.00742 0.00776 0.00922 2.12355 A24 2.14401 0.00319 -0.00097 0.03360 0.02706 2.17107 A25 2.12332 0.00305 0.00069 0.04546 0.03950 2.16282 A26 2.33484 -0.01495 -0.03124 -0.08597 -0.12387 2.21097 A27 1.79658 0.01301 0.04706 0.07175 0.11215 1.90873 A28 2.15323 -0.00059 0.00215 0.00165 0.00218 2.15541 A29 2.16036 -0.00080 -0.00018 0.00072 -0.00107 2.15929 A30 1.96554 0.00153 0.00455 -0.00016 0.00278 1.96832 A31 2.03011 0.00054 0.01021 -0.01941 -0.00943 2.02068 A32 1.67033 0.00443 -0.02426 0.06225 0.03771 1.70804 A33 1.88253 -0.00192 0.00825 -0.02096 -0.01232 1.87021 A34 1.85807 0.00060 0.03197 -0.03536 -0.00325 1.85482 D1 -0.91682 0.00070 0.00538 0.00222 0.00646 -0.91036 D2 -3.12285 -0.00152 0.00408 -0.02373 -0.02000 3.14033 D3 1.13163 -0.00157 -0.00200 -0.01265 -0.01437 1.11726 D4 2.64233 -0.00478 -0.07079 -0.13224 -0.20270 2.43963 D5 0.43630 -0.00699 -0.07209 -0.15819 -0.22916 0.20714 D6 -1.59240 -0.00704 -0.07817 -0.14711 -0.22353 -1.81593 D7 -0.01139 0.00131 -0.00321 0.01216 0.00866 -0.00273 D8 -2.73475 -0.00290 -0.07835 -0.11267 -0.19732 -2.93207 D9 2.70596 0.00494 0.07277 0.13455 0.21297 2.91894 D10 -0.01739 0.00073 -0.00237 0.00972 0.00699 -0.01040 D11 0.91747 0.00137 0.00084 0.00643 0.00868 0.92615 D12 -1.86411 -0.00401 -0.05071 -0.10819 -0.15673 -2.02084 D13 -3.11121 0.00134 0.00205 0.01512 0.01760 -3.09361 D14 0.39039 -0.00403 -0.04949 -0.09951 -0.14781 0.24259 D15 -1.09697 -0.00045 0.00039 -0.00031 -0.00063 -1.09760 D16 2.40463 -0.00582 -0.05115 -0.11494 -0.16604 2.23860 D17 -0.92377 -0.00141 0.00572 -0.01024 -0.00545 -0.92921 D18 1.11520 -0.00017 0.00027 -0.00995 -0.00838 1.10682 D19 -3.08211 -0.00021 0.00011 -0.00184 -0.00112 -3.08323 D20 0.91347 -0.00134 -0.00738 -0.00849 -0.01496 0.89850 D21 -2.63973 0.00437 0.07122 0.12458 0.19484 -2.44489 D22 3.05186 0.00250 -0.00481 0.03934 0.03477 3.08662 D23 -0.50135 0.00821 0.07380 0.17241 0.24457 -0.25677 D24 -1.10318 0.00369 -0.00556 0.03701 0.03124 -1.07194 D25 1.62681 0.00940 0.07305 0.17009 0.24104 1.86785 D26 -0.85220 0.00004 0.00741 0.01470 0.02098 -0.83123 D27 1.94760 0.00478 0.04902 0.11730 0.16492 2.11252 D28 -3.06805 -0.00094 0.00685 -0.00591 -0.00002 -3.06807 D29 -0.26825 0.00381 0.04846 0.09668 0.14392 -0.12432 D30 1.08558 -0.00112 0.01546 -0.00766 0.00844 1.09402 D31 -2.39780 0.00362 0.05707 0.09493 0.15238 -2.24542 D32 1.07090 0.00054 -0.00280 -0.01818 -0.02015 1.05075 D33 -0.83763 -0.00135 -0.03008 0.00091 -0.02793 -0.86556 D34 -0.95280 -0.00113 0.00238 -0.02128 -0.02025 -0.97305 D35 -2.86133 -0.00302 -0.02490 -0.00219 -0.02804 -2.88936 D36 -3.04031 -0.00108 0.00262 -0.03356 -0.03160 -3.07191 D37 1.33435 -0.00298 -0.02466 -0.01447 -0.03938 1.29497 D38 -0.05224 -0.00098 -0.00437 -0.01271 -0.01732 -0.06957 D39 -2.84538 -0.00465 -0.04926 -0.11130 -0.16163 -3.00701 D40 2.72506 0.00324 0.05048 0.09447 0.14627 2.87133 D41 -0.06807 -0.00044 0.00560 -0.00413 0.00196 -0.06612 D42 -0.24623 0.00361 0.05794 0.07398 0.13323 -0.11300 D43 2.99919 0.00177 0.00364 0.04585 0.05077 3.04997 D44 -2.98788 -0.00179 -0.00009 -0.04593 -0.04730 -3.03519 D45 0.25754 -0.00363 -0.05439 -0.07407 -0.12976 0.12777 D46 0.24169 -0.00532 -0.04666 -0.10235 -0.15034 0.09135 D47 3.08230 0.00301 0.03387 0.07448 0.10722 -3.09366 D48 3.00681 -0.00084 0.00215 0.00157 0.00485 3.01166 D49 -0.43576 0.00748 0.08268 0.17840 0.26241 -0.17335 D50 -0.10036 0.00003 -0.00107 0.01028 0.00947 -0.09088 D51 1.82898 -0.00031 0.00714 0.00224 0.00903 1.83802 Item Value Threshold Converged? Maximum Force 0.024196 0.000450 NO RMS Force 0.005514 0.000300 NO Maximum Displacement 0.300609 0.001800 NO RMS Displacement 0.072024 0.001200 NO Predicted change in Energy=-2.535046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869868 0.309971 1.235406 2 6 0 -0.398791 0.160906 0.910353 3 6 0 -1.290692 2.664107 1.046131 4 6 0 -2.321958 1.606644 1.301558 5 1 0 -2.430030 -0.552822 1.584584 6 1 0 -3.292482 1.893164 1.703405 7 6 0 -0.097203 0.969490 -0.354926 8 6 0 -0.554923 2.385156 -0.243177 9 1 0 -1.673818 3.702898 1.047304 10 1 0 -0.018109 -0.880354 0.854575 11 6 0 -0.548605 3.246832 -1.233398 12 1 0 -0.991755 4.243918 -1.176819 13 1 0 -0.089467 3.115220 -2.195639 14 6 0 0.296744 0.400340 -1.464190 15 1 0 0.534262 -0.652011 -1.543569 16 1 0 0.438437 0.932897 -2.394763 17 8 0 0.344979 0.751217 1.996917 18 16 0 -0.082809 2.371800 2.405648 19 8 0 -0.843885 2.292818 3.647900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513918 0.000000 3 C 2.431713 2.660816 0.000000 4 C 1.374817 2.437575 1.498993 0.000000 5 H 1.086333 2.256087 3.454947 2.180614 0.000000 6 H 2.179301 3.464549 2.243552 1.088803 2.596303 7 C 2.471126 1.531566 2.501820 2.845951 3.394292 8 C 2.867347 2.510437 1.510459 2.472792 3.935537 9 H 3.403788 3.766982 1.107191 2.208848 4.355649 10 H 2.234036 1.110069 3.770858 3.419455 2.541172 11 C 4.057817 3.760459 2.467087 3.501571 5.090988 12 H 4.697430 4.623730 2.743478 3.855776 5.718627 13 H 4.776120 4.297771 3.486476 4.414771 5.763927 14 C 3.462686 2.485870 3.734475 3.995263 4.199862 15 H 3.798414 2.748300 4.586245 4.621067 4.310708 16 H 4.346774 3.495814 4.222172 4.662242 5.125492 17 O 2.383305 1.443011 2.690458 2.885798 3.093737 18 S 2.968870 2.687714 1.841931 2.611182 3.838882 19 O 3.287012 3.498188 2.665838 2.856721 3.856267 6 7 8 9 10 6 H 0.000000 7 C 3.911484 0.000000 8 C 3.394918 1.492014 0.000000 9 H 2.515090 3.453040 2.157246 0.000000 10 H 4.374293 2.211577 3.486658 4.876958 0.000000 11 C 4.241001 2.482290 1.312655 2.583738 4.655612 12 H 4.372079 3.492508 2.125443 2.388438 5.597563 13 H 5.191846 2.827091 2.135825 3.656803 5.027277 14 C 5.014451 1.307514 2.481068 4.593213 2.667580 15 H 5.627141 2.107341 3.478753 5.527519 2.471508 16 H 5.624665 2.109309 2.779414 4.897178 3.748935 17 O 3.823783 2.402984 2.915065 3.699963 2.024550 18 S 3.320277 3.096360 2.690603 2.479562 3.603682 19 O 3.152207 4.281512 3.902884 3.072493 4.307388 11 12 13 14 15 11 C 0.000000 12 H 1.092595 0.000000 13 H 1.074261 1.768071 0.000000 14 C 2.978321 4.063976 2.838089 0.000000 15 H 4.058297 5.141337 3.873791 1.081738 0.000000 16 H 2.770797 3.806797 2.254078 1.081509 1.801567 17 O 4.178699 4.904938 4.832679 3.479181 3.813124 18 S 3.771644 4.143075 4.660960 4.359628 5.012038 19 O 4.982409 5.206397 5.949154 5.569198 6.125573 16 17 18 19 16 H 0.000000 17 O 4.396430 0.000000 18 S 5.038461 1.725211 0.000000 19 O 6.325149 2.552582 1.458995 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 0.186532 -1.172418 1.417621 2 6 0 -0.348331 -1.458505 0.030529 3 6 0 0.282133 1.081638 0.510250 4 6 0 0.507712 0.142780 1.656828 5 1 0 0.471429 -1.999637 2.061563 6 1 0 1.072717 0.483586 2.522919 7 6 0 -1.504794 -0.494862 -0.251750 8 6 0 -1.120144 0.929575 -0.030103 9 1 0 0.491432 2.146821 0.728083 10 1 0 -0.611173 -2.516536 -0.178603 11 6 0 -1.960201 1.937770 -0.060266 12 1 0 -1.695049 2.960828 0.216879 13 1 0 -2.983275 1.911024 -0.386827 14 6 0 -2.729713 -0.915361 -0.431604 15 1 0 -2.998496 -1.961203 -0.495849 16 1 0 -3.579131 -0.256661 -0.551037 17 8 0 0.707667 -1.164705 -0.907998 18 16 0 1.410398 0.405626 -0.779223 19 8 0 2.715584 0.219462 -0.154325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7300077 0.9781181 0.8523273 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 351.8526538828 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.009493 -0.006134 0.002937 Ang= -1.34 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) = -0.244871276264E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.007574590 0.031349140 0.009712635 2 6 -0.002430629 0.002652463 -0.000168924 3 6 -0.005956468 -0.002036012 -0.008268219 4 6 0.012833178 -0.031904896 0.005587862 5 1 0.000670273 0.002457154 -0.007062024 6 1 0.001601566 -0.000402783 -0.006760151 7 6 -0.020214386 0.015892216 0.029806886 8 6 -0.006886051 -0.026666294 0.017647253 9 1 -0.002740717 -0.000900073 0.004524324 10 1 -0.001428643 0.000618777 0.002581360 11 6 0.002277128 0.032255524 -0.019662816 12 1 0.001236881 -0.003515257 0.001271364 13 1 0.001993983 -0.004330681 -0.002564118 14 6 0.015532568 -0.015207382 -0.028779909 15 1 0.000918492 -0.001174035 -0.001057282 16 1 0.000789176 -0.000125856 -0.001742402 17 8 -0.000387581 0.006369850 -0.002993847 18 16 0.009759394 -0.009166512 0.006055910 19 8 0.000006428 0.003834657 0.001872098 ------------------------------------------------------------------- Cartesian Forces: Max 0.032255524 RMS 0.012067219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039171254 RMS 0.006328523 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= -1.77D-02 DEPred=-2.54D-02 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-01 DXNew= 2.4000D+00 2.6815D+00 Trust test= 7.00D-01 RLast= 8.94D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00237 0.00280 0.00448 Eigenvalues --- 0.00473 0.00481 0.00763 0.01261 0.01435 Eigenvalues --- 0.03269 0.04842 0.04979 0.06123 0.07634 Eigenvalues --- 0.08055 0.08376 0.09303 0.10905 0.11936 Eigenvalues --- 0.12229 0.13283 0.14836 0.15118 0.15690 Eigenvalues --- 0.16001 0.16013 0.18186 0.20346 0.23983 Eigenvalues --- 0.24342 0.24906 0.27413 0.27975 0.28447 Eigenvalues --- 0.29600 0.29794 0.31316 0.31455 0.31457 Eigenvalues --- 0.31580 0.35031 0.36149 0.37049 0.37228 Eigenvalues --- 0.37405 0.49613 0.59765 0.74704 0.76655 Eigenvalues --- 0.99555 RFO step: Lambda=-1.46859954D-02 EMin= 2.29990310D-03 Quartic linear search produced a step of 0.07637. Iteration 1 RMS(Cart)= 0.06642248 RMS(Int)= 0.00384175 Iteration 2 RMS(Cart)= 0.00525593 RMS(Int)= 0.00133121 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00133116 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86089 -0.00220 0.00033 -0.00877 -0.00835 2.85254 R2 2.59803 -0.03163 0.00581 -0.07996 -0.07407 2.52395 R3 2.05287 -0.00457 -0.00008 -0.01300 -0.01308 2.03979 R4 2.89424 -0.00212 0.00180 -0.00372 -0.00185 2.89239 R5 2.09773 -0.00120 0.00031 -0.00348 -0.00317 2.09455 R6 2.72690 -0.00074 0.00090 -0.00570 -0.00502 2.72187 R7 2.83269 -0.00153 -0.00035 -0.00963 -0.01002 2.82266 R8 2.85435 0.00125 -0.00045 0.00808 0.00791 2.86226 R9 2.09229 0.00011 -0.00090 -0.00179 -0.00269 2.08960 R10 3.48075 0.00923 0.00024 0.02696 0.02712 3.50786 R11 2.05754 -0.00403 -0.00010 -0.01216 -0.01226 2.04528 R12 2.81950 -0.00523 0.00234 -0.00828 -0.00547 2.81402 R13 2.47084 0.03917 -0.00676 0.06627 0.05951 2.53036 R14 2.48056 0.03186 -0.00454 0.03697 0.03243 2.51299 R15 2.06471 -0.00364 -0.00337 -0.01297 -0.01633 2.04837 R16 2.03006 0.00368 0.00120 0.00958 0.01077 2.04083 R17 2.04419 0.00142 -0.00032 0.00089 0.00057 2.04476 R18 2.04375 0.00154 -0.00011 0.00155 0.00145 2.04520 R19 3.26018 -0.00777 -0.00320 -0.00690 -0.01065 3.24953 R20 2.75710 0.00138 -0.00285 -0.00467 -0.00752 2.74958 A1 2.00725 0.00331 -0.00098 0.00836 0.00692 2.01417 A2 2.08503 -0.00130 0.00051 -0.00021 -0.00393 2.08110 A3 2.17008 -0.00159 0.00502 0.01340 0.01435 2.18443 A4 1.89309 -0.00052 0.00001 0.00189 0.00264 1.89572 A5 2.02237 0.00082 -0.00052 -0.00583 -0.00704 2.01533 A6 1.87433 0.00097 0.00152 0.01556 0.01752 1.89184 A7 1.96728 -0.00082 0.00177 0.01058 0.01202 1.97931 A8 1.88031 0.00154 -0.00205 -0.00933 -0.01145 1.86886 A9 1.81811 -0.00182 -0.00094 -0.01357 -0.01453 1.80358 A10 1.92868 -0.00128 0.00117 0.00053 0.00258 1.93126 A11 2.00824 0.00053 -0.00089 -0.00838 -0.00991 1.99833 A12 1.78588 0.00150 0.00029 0.01135 0.01197 1.79785 A13 1.92062 0.00058 0.00261 0.02078 0.02298 1.94361 A14 1.85593 0.00096 -0.00364 -0.01168 -0.01534 1.84058 A15 1.95522 -0.00226 0.00001 -0.01446 -0.01447 1.94076 A16 2.01631 0.00244 0.00053 0.00906 0.00910 2.02541 A17 2.16406 -0.00079 0.00409 0.01427 0.01445 2.17851 A18 2.08344 -0.00130 -0.00009 -0.00316 -0.00732 2.07612 A19 1.95913 -0.00258 0.00060 -0.00724 -0.00703 1.95209 A20 2.12986 0.00114 0.00027 0.00684 0.00346 2.13332 A21 2.17607 0.00171 0.00244 0.01977 0.01876 2.19483 A22 1.96991 -0.00226 0.00003 -0.00648 -0.00723 1.96268 A23 2.12355 0.00222 0.00070 0.01567 0.01194 2.13549 A24 2.17107 0.00034 0.00207 0.01446 0.01212 2.18319 A25 2.16282 0.00058 0.00302 0.02628 0.02815 2.19097 A26 2.21097 -0.00421 -0.00946 -0.05443 -0.06503 2.14594 A27 1.90873 0.00364 0.00856 0.02537 0.03279 1.94152 A28 2.15541 0.00072 0.00017 -0.00018 -0.00304 2.15237 A29 2.15929 0.00076 -0.00008 -0.00220 -0.00531 2.15398 A30 1.96832 -0.00149 0.00021 -0.00020 -0.00305 1.96527 A31 2.02068 0.00204 -0.00072 0.00208 0.00106 2.02174 A32 1.70804 -0.00578 0.00288 -0.01503 -0.01243 1.69561 A33 1.87021 0.00122 -0.00094 0.00178 0.00096 1.87117 A34 1.85482 0.00171 -0.00025 0.03025 0.02998 1.88480 D1 -0.91036 -0.00211 0.00049 -0.00577 -0.00568 -0.91604 D2 3.14033 -0.00120 -0.00153 -0.01724 -0.01881 3.12153 D3 1.11726 -0.00006 -0.00110 -0.00756 -0.00847 1.10879 D4 2.43963 -0.00401 -0.01548 -0.11375 -0.12912 2.31052 D5 0.20714 -0.00310 -0.01750 -0.12522 -0.14225 0.06489 D6 -1.81593 -0.00196 -0.01707 -0.11554 -0.13191 -1.94784 D7 -0.00273 -0.00028 0.00066 0.00332 0.00397 0.00124 D8 -2.93207 -0.00207 -0.01507 -0.10528 -0.12193 -3.05400 D9 2.91894 0.00181 0.01626 0.11539 0.13320 3.05213 D10 -0.01040 0.00002 0.00053 0.00679 0.00730 -0.00310 D11 0.92615 -0.00108 0.00066 -0.00546 -0.00429 0.92186 D12 -2.02084 -0.00265 -0.01197 -0.11030 -0.12096 -2.14180 D13 -3.09361 -0.00105 0.00134 -0.00344 -0.00205 -3.09566 D14 0.24259 -0.00261 -0.01129 -0.10828 -0.11872 0.12387 D15 -1.09760 -0.00277 -0.00005 -0.01980 -0.02015 -1.11775 D16 2.23860 -0.00433 -0.01268 -0.12464 -0.13682 2.10177 D17 -0.92921 0.00307 -0.00042 0.01534 0.01450 -0.91471 D18 1.10682 0.00375 -0.00064 0.02079 0.02064 1.12746 D19 -3.08323 0.00261 -0.00009 0.02156 0.02181 -3.06142 D20 0.89850 0.00139 -0.00114 -0.00344 -0.00413 0.89438 D21 -2.44489 0.00314 0.01488 0.10199 0.11666 -2.32823 D22 3.08662 0.00153 0.00266 0.01860 0.02142 3.10804 D23 -0.25677 0.00327 0.01868 0.12403 0.14221 -0.11457 D24 -1.07194 0.00006 0.00239 0.00399 0.00635 -1.06559 D25 1.86785 0.00181 0.01841 0.10942 0.12714 1.99499 D26 -0.83123 0.00130 0.00160 0.00910 0.01035 -0.82088 D27 2.11252 0.00289 0.01259 0.13439 0.14633 2.25884 D28 -3.06807 0.00113 0.00000 0.00383 0.00357 -3.06450 D29 -0.12432 0.00272 0.01099 0.12912 0.13954 0.01522 D30 1.09402 0.00294 0.00064 0.01657 0.01755 1.11157 D31 -2.24542 0.00453 0.01164 0.14186 0.15353 -2.09189 D32 1.05075 -0.00327 -0.00154 -0.01355 -0.01470 1.03605 D33 -0.86556 -0.00324 -0.00213 -0.04094 -0.04254 -0.90810 D34 -0.97305 -0.00287 -0.00155 -0.01454 -0.01670 -0.98975 D35 -2.88936 -0.00284 -0.00214 -0.04193 -0.04454 -2.93391 D36 -3.07191 -0.00289 -0.00241 -0.02417 -0.02682 -3.09872 D37 1.29497 -0.00286 -0.00301 -0.05155 -0.05466 1.24031 D38 -0.06957 0.00006 -0.00132 -0.00046 -0.00192 -0.07148 D39 -3.00701 -0.00182 -0.01234 -0.12979 -0.14219 3.13398 D40 2.87133 0.00157 0.01117 0.10585 0.11754 2.98887 D41 -0.06612 -0.00030 0.00015 -0.02349 -0.02274 -0.08885 D42 -0.11300 0.00031 0.01017 -0.02741 -0.01626 -0.12926 D43 3.04997 0.00088 0.00388 0.13294 0.13738 -3.09584 D44 -3.03519 -0.00096 -0.00361 -0.14231 -0.14649 3.10150 D45 0.12777 -0.00039 -0.00991 0.01803 0.00715 0.13492 D46 0.09135 -0.00053 -0.01148 0.01921 0.00679 0.09814 D47 -3.09366 -0.00006 0.00819 -0.07107 -0.06373 3.12580 D48 3.01166 0.00098 0.00037 0.15696 0.15818 -3.11334 D49 -0.17335 0.00146 0.02004 0.06668 0.08766 -0.08569 D50 -0.09088 0.00060 0.00072 -0.00063 0.00012 -0.09077 D51 1.83802 0.00025 0.00069 0.00358 0.00415 1.84216 Item Value Threshold Converged? Maximum Force 0.039171 0.000450 NO RMS Force 0.006329 0.000300 NO Maximum Displacement 0.241076 0.001800 NO RMS Displacement 0.065734 0.001200 NO Predicted change in Energy=-9.923014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892905 0.315535 1.290001 2 6 0 -0.441088 0.165144 0.905026 3 6 0 -1.343323 2.641021 1.050945 4 6 0 -2.339408 1.572257 1.361855 5 1 0 -2.460572 -0.562143 1.559367 6 1 0 -3.327720 1.858720 1.697398 7 6 0 -0.193393 0.952075 -0.384190 8 6 0 -0.656037 2.362872 -0.269819 9 1 0 -1.748386 3.669349 1.085480 10 1 0 -0.064155 -0.876395 0.864430 11 6 0 -0.560807 3.278736 -1.229266 12 1 0 -0.872410 4.313552 -1.145536 13 1 0 -0.060711 3.095508 -2.168760 14 6 0 0.293853 0.375682 -1.490219 15 1 0 0.652781 -0.644660 -1.519978 16 1 0 0.514791 0.920986 -2.398596 17 8 0 0.366629 0.771025 1.932215 18 16 0 -0.040800 2.388750 2.349240 19 8 0 -0.716313 2.364177 3.637707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509502 0.000000 3 C 2.401473 2.639182 0.000000 4 C 1.335619 2.406715 1.493689 0.000000 5 H 1.079408 2.243975 3.430306 2.146941 0.000000 6 H 2.146180 3.439287 2.228839 1.082317 2.575185 7 C 2.469097 1.530585 2.496896 2.835257 3.348189 8 C 2.855604 2.501294 1.514644 2.474100 3.893326 9 H 3.363151 3.744468 1.105770 2.196244 4.317095 10 H 2.223990 1.108391 3.747435 3.379364 2.514857 11 C 4.111174 3.776769 2.493667 3.576228 5.112527 12 H 4.791388 4.647594 2.800651 3.994220 5.797514 13 H 4.800855 4.263787 3.495447 4.469675 5.747754 14 C 3.537676 2.514292 3.777515 4.062042 4.215015 15 H 3.911326 2.780823 4.624908 4.708809 4.379742 16 H 4.446270 3.521210 4.279070 4.765669 5.168939 17 O 2.392782 1.440353 2.682808 2.879223 3.147923 18 S 2.974979 2.681493 1.856281 2.631576 3.897046 19 O 3.330620 3.518386 2.676028 2.905353 3.990650 6 7 8 9 10 6 H 0.000000 7 C 3.870273 0.000000 8 C 3.355890 1.489117 0.000000 9 H 2.479338 3.458542 2.176452 0.000000 10 H 4.338841 2.217894 3.482771 4.852760 0.000000 11 C 4.270552 2.502499 1.329817 2.630774 4.679245 12 H 4.487429 3.512868 2.149151 2.481888 5.623948 13 H 5.210582 2.792240 2.120647 3.710474 4.997626 14 C 5.047385 1.339006 2.518053 4.653301 2.690770 15 H 5.697614 2.134382 3.510150 5.582534 2.500620 16 H 5.693979 2.135491 2.825167 4.981391 3.770026 17 O 3.858294 2.390007 2.903236 3.686534 2.009908 18 S 3.392591 3.091756 2.690474 2.480498 3.586972 19 O 3.292375 4.294547 3.907991 3.046721 4.314821 11 12 13 14 15 11 C 0.000000 12 H 1.083952 0.000000 13 H 1.079961 1.785909 0.000000 14 C 3.037476 4.121382 2.825524 0.000000 15 H 4.117080 5.200989 3.862493 1.082042 0.000000 16 H 2.843102 3.873498 2.261100 1.082275 1.800627 17 O 4.140497 4.853583 4.733269 3.445961 3.742150 18 S 3.724001 4.075524 4.572988 4.348089 4.965227 19 O 4.954596 5.167576 5.888948 5.591974 6.126111 16 17 18 19 16 H 0.000000 17 O 4.335939 0.000000 18 S 5.000496 1.719576 0.000000 19 O 6.327351 2.572859 1.455015 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 0.214751 -1.227745 1.399267 2 6 0 -0.361218 -1.450967 0.021941 3 6 0 0.312568 1.034532 0.599513 4 6 0 0.553221 0.033109 1.681338 5 1 0 0.396151 -2.077990 2.039034 6 1 0 1.048622 0.351614 2.589381 7 6 0 -1.517235 -0.470264 -0.189092 8 6 0 -1.108923 0.935095 0.086073 9 1 0 0.570552 2.074698 0.871957 10 1 0 -0.624019 -2.500099 -0.220520 11 6 0 -1.902146 1.996861 -0.022848 12 1 0 -1.606129 3.024914 0.151599 13 1 0 -2.912133 1.939299 -0.400910 14 6 0 -2.755740 -0.880475 -0.490372 15 1 0 -3.002166 -1.909046 -0.718691 16 1 0 -3.577387 -0.203126 -0.683798 17 8 0 0.650228 -1.128326 -0.951452 18 16 0 1.383287 0.418346 -0.786003 19 8 0 2.720053 0.226491 -0.244415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6958628 0.9757196 0.8563299 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 351.4434987609 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.017295 -0.005198 0.006563 Ang= -2.20 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) = -0.315917540324E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.003198449 -0.009336257 0.001632712 2 6 0.001232472 -0.001424145 -0.002288592 3 6 -0.000204189 0.002140183 -0.007737465 4 6 -0.004443590 0.007552290 0.001469265 5 1 -0.000345348 -0.001570433 -0.001777180 6 1 -0.001530625 0.001246200 -0.001276899 7 6 -0.004472869 -0.001883813 -0.007065475 8 6 -0.004450449 -0.007998352 0.006396748 9 1 -0.001541124 -0.000451568 0.002312162 10 1 -0.000960940 -0.000718192 0.000797898 11 6 0.009499234 0.008701713 -0.002866154 12 1 -0.002897511 -0.003472826 0.001036934 13 1 -0.001411378 -0.001249427 -0.002376145 14 6 0.009653246 0.007355407 0.010223452 15 1 -0.003939312 -0.000784182 -0.000796829 16 1 -0.004150434 -0.000953141 -0.000895181 17 8 0.000098899 0.006453993 -0.000481933 18 16 0.007761868 -0.006159816 0.000488367 19 8 -0.001096400 0.002552367 0.003204316 ------------------------------------------------------------------- Cartesian Forces: Max 0.010223452 RMS 0.004437566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009942756 RMS 0.002185792 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= -7.10D-03 DEPred=-9.92D-03 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 4.0363D+00 1.8843D+00 Trust test= 7.16D-01 RLast= 6.28D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00310 0.00398 0.00411 Eigenvalues --- 0.00448 0.00650 0.00725 0.01219 0.01318 Eigenvalues --- 0.03226 0.04764 0.04884 0.05820 0.07711 Eigenvalues --- 0.07994 0.08318 0.09461 0.10758 0.12047 Eigenvalues --- 0.12229 0.13316 0.14761 0.15839 0.15946 Eigenvalues --- 0.16004 0.16040 0.18240 0.20340 0.24560 Eigenvalues --- 0.24793 0.25448 0.27353 0.28004 0.28520 Eigenvalues --- 0.29582 0.29809 0.31316 0.31457 0.31476 Eigenvalues --- 0.31584 0.34969 0.35956 0.37067 0.37224 Eigenvalues --- 0.37305 0.51558 0.58683 0.67793 0.77261 Eigenvalues --- 0.99362 RFO step: Lambda=-7.22102301D-03 EMin= 2.29987624D-03 Quartic linear search produced a step of -0.01734. Iteration 1 RMS(Cart)= 0.04031677 RMS(Int)= 0.01714688 Iteration 2 RMS(Cart)= 0.01456419 RMS(Int)= 0.00680896 Iteration 3 RMS(Cart)= 0.00065993 RMS(Int)= 0.00677300 Iteration 4 RMS(Cart)= 0.00001545 RMS(Int)= 0.00677299 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00677299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 0.00052 0.00014 -0.00347 -0.00334 2.84920 R2 2.52395 0.00994 0.00128 -0.02490 -0.02373 2.50023 R3 2.03979 0.00102 0.00023 -0.00613 -0.00591 2.03388 R4 2.89239 -0.00127 0.00003 -0.01047 -0.01038 2.88201 R5 2.09455 0.00032 0.00006 -0.00221 -0.00215 2.09240 R6 2.72187 0.00218 0.00009 0.00265 0.00276 2.72464 R7 2.82266 0.00197 0.00017 0.00338 0.00348 2.82614 R8 2.86226 -0.00226 -0.00014 0.00193 0.00180 2.86407 R9 2.08960 0.00022 0.00005 0.00247 0.00252 2.09212 R10 3.50786 0.00610 -0.00047 0.02656 0.02606 3.53392 R11 2.04528 0.00133 0.00021 -0.00516 -0.00494 2.04034 R12 2.81402 -0.00378 0.00009 -0.02090 -0.02070 2.79333 R13 2.53036 -0.00890 -0.00103 0.00787 0.00684 2.53719 R14 2.51299 0.00615 -0.00056 0.04447 0.04390 2.55690 R15 2.04837 -0.00240 0.00028 -0.01431 -0.01402 2.03435 R16 2.04083 0.00163 -0.00019 0.00827 0.00809 2.04892 R17 2.04476 -0.00055 -0.00001 -0.00220 -0.00221 2.04255 R18 2.04520 -0.00058 -0.00003 -0.00216 -0.00218 2.04302 R19 3.24953 -0.00310 0.00018 -0.00363 -0.00344 3.24609 R20 2.74958 0.00330 0.00013 0.01004 0.01017 2.75975 A1 2.01417 -0.00166 -0.00012 0.00072 0.00041 2.01458 A2 2.08110 -0.00009 0.00007 -0.00660 -0.00686 2.07424 A3 2.18443 0.00179 -0.00025 0.00971 0.00915 2.19358 A4 1.89572 0.00033 -0.00005 -0.00268 -0.00254 1.89318 A5 2.01533 -0.00160 0.00012 -0.01287 -0.01282 2.00251 A6 1.89184 0.00206 -0.00030 0.01879 0.01847 1.91031 A7 1.97931 0.00124 -0.00021 0.01463 0.01434 1.99365 A8 1.86886 -0.00286 0.00020 -0.01513 -0.01488 1.85398 A9 1.80358 0.00075 0.00025 -0.00260 -0.00224 1.80135 A10 1.93126 0.00007 -0.00004 -0.00506 -0.00492 1.92633 A11 1.99833 -0.00150 0.00017 -0.01496 -0.01476 1.98356 A12 1.79785 0.00239 -0.00021 0.02766 0.02753 1.82538 A13 1.94361 0.00158 -0.00040 0.02495 0.02445 1.96806 A14 1.84058 -0.00248 0.00027 -0.01382 -0.01362 1.82696 A15 1.94076 -0.00014 0.00025 -0.01966 -0.01923 1.92153 A16 2.02541 -0.00188 -0.00016 -0.00184 -0.00205 2.02337 A17 2.17851 0.00189 -0.00025 0.01367 0.01333 2.19184 A18 2.07612 0.00002 0.00013 -0.00955 -0.00952 2.06660 A19 1.95209 0.00110 0.00012 -0.00078 -0.00083 1.95126 A20 2.13332 0.00014 -0.00006 0.00239 0.00155 2.13486 A21 2.19483 -0.00116 -0.00033 0.00320 0.00210 2.19693 A22 1.96268 0.00156 0.00013 -0.00097 -0.00103 1.96165 A23 2.13549 -0.00027 -0.00021 0.00313 0.00217 2.13766 A24 2.18319 -0.00124 -0.00021 0.00165 0.00069 2.18388 A25 2.19097 -0.00304 -0.00049 -0.01927 -0.02826 2.16271 A26 2.14594 0.00155 0.00113 0.00531 -0.00206 2.14388 A27 1.94152 0.00188 -0.00057 0.03580 0.02665 1.96817 A28 2.15237 0.00012 0.00005 0.01996 -0.01782 2.13456 A29 2.15398 0.00035 0.00009 0.02354 -0.01418 2.13980 A30 1.96527 0.00046 0.00005 0.03023 -0.00981 1.95546 A31 2.02174 0.00245 -0.00002 0.01437 0.01432 2.03605 A32 1.69561 -0.00121 0.00022 -0.02166 -0.02149 1.67412 A33 1.87117 0.00048 -0.00002 0.00927 0.00940 1.88057 A34 1.88480 0.00205 -0.00052 0.03882 0.03836 1.92316 D1 -0.91604 0.00068 0.00010 -0.00260 -0.00263 -0.91866 D2 3.12153 -0.00001 0.00033 -0.00988 -0.00967 3.11186 D3 1.10879 -0.00142 0.00015 -0.01184 -0.01172 1.09707 D4 2.31052 0.00001 0.00224 -0.04966 -0.04734 2.26318 D5 0.06489 -0.00068 0.00247 -0.05694 -0.05438 0.01051 D6 -1.94784 -0.00209 0.00229 -0.05890 -0.05643 -2.00427 D7 0.00124 -0.00016 -0.00007 -0.00786 -0.00789 -0.00665 D8 -3.05400 -0.00047 0.00211 -0.03854 -0.03661 -3.09061 D9 3.05213 0.00045 -0.00231 0.04144 0.03940 3.09154 D10 -0.00310 0.00013 -0.00013 0.01076 0.01068 0.00758 D11 0.92186 0.00129 0.00007 0.01168 0.01189 0.93375 D12 -2.14180 0.00037 0.00210 -0.05199 -0.04976 -2.19156 D13 -3.09566 0.00040 0.00004 0.00371 0.00383 -3.09183 D14 0.12387 -0.00053 0.00206 -0.05995 -0.05782 0.06605 D15 -1.11775 0.00023 0.00035 -0.00093 -0.00054 -1.11830 D16 2.10177 -0.00070 0.00237 -0.06460 -0.06219 2.03958 D17 -0.91471 -0.00047 -0.00025 0.01218 0.01193 -0.90278 D18 1.12746 -0.00054 -0.00036 0.01068 0.01038 1.13783 D19 -3.06142 -0.00004 -0.00038 0.01924 0.01892 -3.04250 D20 0.89438 -0.00042 0.00007 0.00685 0.00703 0.90141 D21 -2.32823 -0.00001 -0.00202 0.03682 0.03475 -2.29348 D22 3.10804 0.00058 -0.00037 0.02449 0.02421 3.13224 D23 -0.11457 0.00098 -0.00247 0.05446 0.05193 -0.06264 D24 -1.06559 0.00119 -0.00011 0.01080 0.01082 -1.05477 D25 1.99499 0.00160 -0.00221 0.04078 0.03854 2.03354 D26 -0.82088 -0.00098 -0.00018 0.00284 0.00259 -0.81829 D27 2.25884 -0.00018 -0.00254 0.06729 0.06473 2.32357 D28 -3.06450 -0.00029 -0.00006 0.00707 0.00688 -3.05762 D29 0.01522 0.00052 -0.00242 0.07151 0.06902 0.08424 D30 1.11157 0.00054 -0.00030 0.02555 0.02528 1.13685 D31 -2.09189 0.00135 -0.00266 0.09000 0.08742 -2.00447 D32 1.03605 0.00039 0.00025 -0.01015 -0.00987 1.02618 D33 -0.90810 -0.00149 0.00074 -0.04609 -0.04530 -0.95340 D34 -0.98975 0.00028 0.00029 -0.01075 -0.01043 -1.00019 D35 -2.93391 -0.00159 0.00077 -0.04669 -0.04586 -2.97977 D36 -3.09872 -0.00002 0.00047 -0.02146 -0.02110 -3.11982 D37 1.24031 -0.00189 0.00095 -0.05740 -0.05653 1.18378 D38 -0.07148 -0.00008 0.00003 -0.00984 -0.00976 -0.08125 D39 3.13398 -0.00095 0.00247 -0.07643 -0.07392 3.06006 D40 2.98887 0.00097 -0.00204 0.05648 0.05450 3.04336 D41 -0.08885 0.00009 0.00039 -0.01011 -0.00966 -0.09851 D42 -0.12926 0.00402 0.00028 0.30289 0.29762 0.16837 D43 -3.09584 -0.00306 -0.00238 -0.25349 -0.25021 2.93714 D44 3.10150 0.00285 0.00254 0.23024 0.22712 -2.95457 D45 0.13492 -0.00424 -0.00012 -0.32614 -0.32071 -0.18579 D46 0.09814 -0.00307 -0.00012 -0.18916 -0.18885 -0.09071 D47 3.12580 0.00160 0.00111 0.07384 0.07441 -3.08298 D48 -3.11334 -0.00205 -0.00274 -0.11644 -0.11865 3.05119 D49 -0.08569 0.00262 -0.00152 0.14656 0.14461 0.05893 D50 -0.09077 -0.00015 0.00000 -0.00127 -0.00116 -0.09193 D51 1.84216 0.00042 -0.00007 0.01019 0.00999 1.85215 Item Value Threshold Converged? Maximum Force 0.009943 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.234239 0.001800 NO RMS Displacement 0.049843 0.001200 NO Predicted change in Energy=-5.504485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887259 0.305124 1.278987 2 6 0 -0.430618 0.172467 0.913122 3 6 0 -1.353688 2.625155 1.054656 4 6 0 -2.346091 1.544380 1.343903 5 1 0 -2.450486 -0.585192 1.499210 6 1 0 -3.346441 1.829593 1.633226 7 6 0 -0.181530 0.956905 -0.370827 8 6 0 -0.647545 2.355218 -0.258940 9 1 0 -1.779508 3.645576 1.110256 10 1 0 -0.051336 -0.867564 0.891001 11 6 0 -0.478822 3.309959 -1.202736 12 1 0 -0.895281 4.300448 -1.136318 13 1 0 -0.021960 3.110571 -2.165596 14 6 0 0.378403 0.398607 -1.455917 15 1 0 0.544115 -0.666394 -1.537109 16 1 0 0.390837 0.885841 -2.420939 17 8 0 0.378669 0.796742 1.930062 18 16 0 -0.029527 2.409626 2.357462 19 8 0 -0.681907 2.435130 3.663797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507733 0.000000 3 C 2.391143 2.624456 0.000000 4 C 1.323063 2.395153 1.495528 0.000000 5 H 1.076283 2.235490 3.421538 2.137778 0.000000 6 H 2.139790 3.430254 2.222325 1.079701 2.579124 7 C 2.460938 1.525094 2.487773 2.823252 3.320130 8 C 2.846928 2.487005 1.515598 2.472170 3.871395 9 H 3.346445 3.731066 1.107101 2.188751 4.301266 10 H 2.212768 1.107252 3.731218 3.359836 2.491099 11 C 4.143872 3.784578 2.515982 3.617919 5.134216 12 H 4.772875 4.632100 2.795910 3.981490 5.764907 13 H 4.818197 4.275273 3.518401 4.491228 5.743449 14 C 3.552698 2.513563 3.776325 4.071199 4.207523 15 H 3.845234 2.767204 4.599260 4.641233 4.265379 16 H 4.383652 3.507086 4.260087 4.700903 5.060101 17 O 2.408322 1.441816 2.666551 2.885631 3.177970 18 S 3.007192 2.692930 1.870070 2.672532 3.945450 19 O 3.417180 3.570576 2.700929 2.990795 4.115296 6 7 8 9 10 6 H 0.000000 7 C 3.846359 0.000000 8 C 3.337756 1.478164 0.000000 9 H 2.454907 3.460649 2.195691 0.000000 10 H 4.322415 2.222126 3.473349 4.837673 0.000000 11 C 4.296208 2.513427 1.353051 2.674763 4.692353 12 H 4.447886 3.503526 2.148274 2.501562 5.615213 13 H 5.208083 2.808013 2.144120 3.755850 5.016892 14 C 5.046285 1.342625 2.512698 4.667401 2.701089 15 H 5.605122 2.126470 3.490546 5.567840 2.508136 16 H 5.594119 2.129698 2.812747 4.979545 3.773446 17 O 3.877027 2.373513 2.876403 3.666833 2.008598 18 S 3.444253 3.094683 2.688953 2.479019 3.590398 19 O 3.404356 4.325936 3.923702 3.031580 4.358189 11 12 13 14 15 11 C 0.000000 12 H 1.076531 0.000000 13 H 1.084240 1.799419 0.000000 14 C 3.045473 4.116890 2.831729 0.000000 15 H 4.119416 5.186715 3.870517 1.080870 0.000000 16 H 2.848977 3.868318 2.277065 1.081120 1.792787 17 O 4.106820 4.827172 4.721093 3.409305 3.766883 18 S 3.699659 4.065863 4.577055 4.330411 4.995863 19 O 4.948708 5.154226 5.905385 5.610985 6.178350 16 17 18 19 16 H 0.000000 17 O 4.351930 0.000000 18 S 5.033065 1.717757 0.000000 19 O 6.369858 2.610552 1.460398 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 0.170552 -1.298374 1.368287 2 6 0 -0.385698 -1.448186 -0.025055 3 6 0 0.324302 0.982098 0.665881 4 6 0 0.521953 -0.069620 1.710596 5 1 0 0.285285 -2.177254 1.978855 6 1 0 0.977576 0.215710 2.646944 7 6 0 -1.519606 -0.443981 -0.203208 8 6 0 -1.091638 0.931625 0.127731 9 1 0 0.621500 1.996480 0.995085 10 1 0 -0.648369 -2.485399 -0.310011 11 6 0 -1.852294 2.040670 -0.021156 12 1 0 -1.551303 3.023048 0.300179 13 1 0 -2.883175 2.006015 -0.355311 14 6 0 -2.749508 -0.812294 -0.596055 15 1 0 -3.048852 -1.848849 -0.661057 16 1 0 -3.600056 -0.146646 -0.548076 17 8 0 0.626014 -1.088334 -0.987229 18 16 0 1.394975 0.431550 -0.765103 19 8 0 2.751412 0.240892 -0.258655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6773898 0.9702205 0.8562477 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 351.0197390725 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.019357 0.003460 0.007147 Ang= -2.40 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) = -0.289399418665E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.007861344 -0.023034589 -0.000389971 2 6 0.004371302 -0.002322278 0.000893093 3 6 0.000591626 0.004695097 -0.005983353 4 6 -0.007090106 0.023949218 0.002318344 5 1 -0.001305728 -0.003178454 0.000024980 6 1 -0.002955876 0.001236009 0.000178101 7 6 0.008637784 -0.003257883 -0.009838156 8 6 0.003694368 0.019278424 -0.008640283 9 1 -0.000210581 -0.001006956 0.000158776 10 1 0.000303552 -0.001116018 0.000168761 11 6 -0.009929985 -0.019389358 0.009354992 12 1 0.002692787 0.001437230 0.002455757 13 1 0.002271193 0.000915720 0.003453153 14 6 -0.029466234 -0.001366920 0.001819238 15 1 0.009404281 0.000850134 0.002556922 16 1 0.009414300 0.003269323 0.001503524 17 8 -0.000829430 0.005562117 0.003592254 18 16 0.001592953 -0.007117661 0.000467367 19 8 0.000952449 0.000596844 -0.004093500 ------------------------------------------------------------------- Cartesian Forces: Max 0.029466234 RMS 0.008115175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025265461 RMS 0.004248551 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 11 10 DE= 2.65D-03 DEPred=-5.50D-03 R=-4.82D-01 Trust test=-4.82D-01 RLast= 6.75D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63394. Iteration 1 RMS(Cart)= 0.03174533 RMS(Int)= 0.00299211 Iteration 2 RMS(Cart)= 0.00265187 RMS(Int)= 0.00153826 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00153824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84920 0.00173 0.00212 0.00000 0.00212 2.85132 R2 2.50023 0.02527 0.01504 0.00000 0.01507 2.51529 R3 2.03388 0.00332 0.00374 0.00000 0.00374 2.03762 R4 2.88201 0.00346 0.00658 0.00000 0.00656 2.88857 R5 2.09240 0.00115 0.00136 0.00000 0.00136 2.09377 R6 2.72464 0.00198 -0.00175 0.00000 -0.00176 2.72288 R7 2.82614 0.00039 -0.00220 0.00000 -0.00218 2.82395 R8 2.86407 -0.00472 -0.00114 0.00000 -0.00115 2.86292 R9 2.09212 -0.00084 -0.00159 0.00000 -0.00159 2.09052 R10 3.53392 0.00084 -0.01652 0.00000 -0.01651 3.51741 R11 2.04034 0.00311 0.00313 0.00000 0.00313 2.04347 R12 2.79333 0.00374 0.01312 0.00000 0.01309 2.80642 R13 2.53719 -0.01034 -0.00434 0.00000 -0.00434 2.53286 R14 2.55690 -0.02329 -0.02783 0.00000 -0.02783 2.52906 R15 2.03435 0.00043 0.00889 0.00000 0.00889 2.04324 R16 2.04892 -0.00228 -0.00513 0.00000 -0.00513 2.04379 R17 2.04255 0.00041 0.00140 0.00000 0.00140 2.04395 R18 2.04302 0.00024 0.00138 0.00000 0.00138 2.04440 R19 3.24609 -0.00341 0.00218 0.00000 0.00218 3.24827 R20 2.75975 -0.00408 -0.00645 0.00000 -0.00645 2.75330 A1 2.01458 -0.00295 -0.00026 0.00000 -0.00021 2.01437 A2 2.07424 0.00074 0.00435 0.00000 0.00444 2.07868 A3 2.19358 0.00222 -0.00580 0.00000 -0.00571 2.18786 A4 1.89318 0.00014 0.00161 0.00000 0.00157 1.89475 A5 2.00251 -0.00119 0.00813 0.00000 0.00815 2.01066 A6 1.91031 0.00048 -0.01171 0.00000 -0.01170 1.89861 A7 1.99365 0.00150 -0.00909 0.00000 -0.00907 1.98458 A8 1.85398 -0.00204 0.00943 0.00000 0.00942 1.86340 A9 1.80135 0.00102 0.00142 0.00000 0.00139 1.80274 A10 1.92633 0.00185 0.00312 0.00000 0.00308 1.92941 A11 1.98356 -0.00138 0.00936 0.00000 0.00935 1.99292 A12 1.82538 -0.00039 -0.01745 0.00000 -0.01747 1.80791 A13 1.96806 0.00059 -0.01550 0.00000 -0.01547 1.95258 A14 1.82696 -0.00287 0.00863 0.00000 0.00865 1.83561 A15 1.92153 0.00202 0.01219 0.00000 0.01215 1.93368 A16 2.02337 -0.00240 0.00130 0.00000 0.00131 2.02468 A17 2.19184 0.00162 -0.00845 0.00000 -0.00842 2.18342 A18 2.06660 0.00079 0.00604 0.00000 0.00607 2.07267 A19 1.95126 0.00044 0.00053 0.00000 0.00057 1.95183 A20 2.13486 0.00046 -0.00098 0.00000 -0.00079 2.13408 A21 2.19693 -0.00087 -0.00133 0.00000 -0.00114 2.19579 A22 1.96165 0.00299 0.00065 0.00000 0.00070 1.96235 A23 2.13766 -0.00202 -0.00138 0.00000 -0.00119 2.13647 A24 2.18388 -0.00097 -0.00044 0.00000 -0.00024 2.18363 A25 2.16271 -0.00056 0.01792 0.00000 0.01991 2.18262 A26 2.14388 0.00033 0.00131 0.00000 0.00330 2.14718 A27 1.96817 0.00093 -0.01689 0.00000 -0.01490 1.95327 A28 2.13456 0.00277 0.01129 0.00000 0.02017 2.15472 A29 2.13980 0.00264 0.00899 0.00000 0.01786 2.15766 A30 1.95546 -0.00034 0.00622 0.00000 0.01509 1.97055 A31 2.03605 0.00054 -0.00908 0.00000 -0.00907 2.02699 A32 1.67412 0.00407 0.01362 0.00000 0.01363 1.68775 A33 1.88057 -0.00222 -0.00596 0.00000 -0.00600 1.87458 A34 1.92316 0.00054 -0.02432 0.00000 -0.02433 1.89883 D1 -0.91866 0.00118 0.00167 0.00000 0.00170 -0.91697 D2 3.11186 -0.00003 0.00613 0.00000 0.00616 3.11801 D3 1.09707 -0.00091 0.00743 0.00000 0.00744 1.10451 D4 2.26318 0.00114 0.03001 0.00000 0.02999 2.29317 D5 0.01051 -0.00007 0.03448 0.00000 0.03445 0.04497 D6 -2.00427 -0.00095 0.03578 0.00000 0.03573 -1.96854 D7 -0.00665 0.00063 0.00500 0.00000 0.00499 -0.00166 D8 -3.09061 0.00035 0.02321 0.00000 0.02325 -3.06735 D9 3.09154 0.00061 -0.02498 0.00000 -0.02505 3.06649 D10 0.00758 0.00034 -0.00677 0.00000 -0.00679 0.00080 D11 0.93375 0.00175 -0.00754 0.00000 -0.00757 0.92618 D12 -2.19156 -0.00014 0.03155 0.00000 0.03151 -2.16005 D13 -3.09183 0.00146 -0.00243 0.00000 -0.00245 -3.09427 D14 0.06605 -0.00044 0.03665 0.00000 0.03664 0.10269 D15 -1.11830 0.00220 0.00034 0.00000 0.00034 -1.11796 D16 2.03958 0.00030 0.03943 0.00000 0.03942 2.07900 D17 -0.90278 -0.00210 -0.00756 0.00000 -0.00756 -0.91035 D18 1.13783 -0.00280 -0.00658 0.00000 -0.00659 1.13124 D19 -3.04250 -0.00152 -0.01200 0.00000 -0.01201 -3.05451 D20 0.90141 -0.00100 -0.00446 0.00000 -0.00448 0.89692 D21 -2.29348 -0.00071 -0.02203 0.00000 -0.02202 -2.31550 D22 3.13224 0.00025 -0.01535 0.00000 -0.01537 3.11688 D23 -0.06264 0.00054 -0.03292 0.00000 -0.03290 -0.09554 D24 -1.05477 0.00170 -0.00686 0.00000 -0.00689 -1.06166 D25 2.03354 0.00200 -0.02443 0.00000 -0.02443 2.00911 D26 -0.81829 -0.00088 -0.00164 0.00000 -0.00162 -0.81991 D27 2.32357 0.00000 -0.04103 0.00000 -0.04103 2.28254 D28 -3.05762 -0.00103 -0.00436 0.00000 -0.00433 -3.06196 D29 0.08424 -0.00015 -0.04376 0.00000 -0.04374 0.04050 D30 1.13685 -0.00198 -0.01603 0.00000 -0.01603 1.12082 D31 -2.00447 -0.00111 -0.05542 0.00000 -0.05544 -2.05991 D32 1.02618 0.00177 0.00626 0.00000 0.00625 1.03243 D33 -0.95340 0.00015 0.02872 0.00000 0.02870 -0.92470 D34 -1.00019 0.00107 0.00661 0.00000 0.00661 -0.99357 D35 -2.97977 -0.00056 0.02908 0.00000 0.02907 -2.95071 D36 -3.11982 0.00098 0.01338 0.00000 0.01340 -3.10642 D37 1.18378 -0.00064 0.03584 0.00000 0.03586 1.21963 D38 -0.08125 -0.00100 0.00619 0.00000 0.00618 -0.07507 D39 3.06006 -0.00190 0.04686 0.00000 0.04685 3.10692 D40 3.04336 0.00099 -0.03455 0.00000 -0.03457 3.00880 D41 -0.09851 0.00009 0.00612 0.00000 0.00611 -0.09241 D42 0.16837 -0.00729 -0.18867 0.00000 -0.18860 -0.02024 D43 2.93714 0.00972 0.15862 0.00000 0.15851 3.09566 D44 -2.95457 -0.00948 -0.14398 0.00000 -0.14388 -3.09844 D45 -0.18579 0.00754 0.20331 0.00000 0.20324 0.01745 D46 -0.09071 0.00268 0.11972 0.00000 0.11975 0.02903 D47 -3.08298 -0.00350 -0.04717 0.00000 -0.04717 -3.13015 D48 3.05119 0.00367 0.07522 0.00000 0.07522 3.12640 D49 0.05893 -0.00251 -0.09168 0.00000 -0.09170 -0.03278 D50 -0.09193 -0.00002 0.00074 0.00000 0.00071 -0.09122 D51 1.85215 -0.00054 -0.00633 0.00000 -0.00630 1.84585 Item Value Threshold Converged? Maximum Force 0.025265 0.000450 NO RMS Force 0.004249 0.000300 NO Maximum Displacement 0.151926 0.001800 NO RMS Displacement 0.031864 0.001200 NO Predicted change in Energy=-1.346141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891111 0.311938 1.286614 2 6 0 -0.437475 0.167909 0.908667 3 6 0 -1.347348 2.635443 1.052753 4 6 0 -2.342170 1.562303 1.355817 5 1 0 -2.457473 -0.570476 1.538079 6 1 0 -3.335139 1.848378 1.674426 7 6 0 -0.189265 0.953833 -0.378669 8 6 0 -0.653119 2.360070 -0.265357 9 1 0 -1.759980 3.660998 1.094903 10 1 0 -0.059684 -0.873121 0.874921 11 6 0 -0.531052 3.290203 -1.219850 12 1 0 -0.881052 4.310210 -1.141386 13 1 0 -0.046656 3.101502 -2.168246 14 6 0 0.324755 0.383723 -1.477415 15 1 0 0.615515 -0.656803 -1.528898 16 1 0 0.471233 0.908571 -2.412018 17 8 0 0.370864 0.780597 1.932069 18 16 0 -0.036865 2.396577 2.352803 19 8 0 -0.703953 2.390339 3.648088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508856 0.000000 3 C 2.397717 2.633886 0.000000 4 C 1.331036 2.402529 1.494372 0.000000 5 H 1.078264 2.240929 3.427220 2.143656 0.000000 6 H 2.143890 3.436106 2.226490 1.081359 2.576770 7 C 2.466064 1.528567 2.493579 2.830843 3.337994 8 C 2.852381 2.496078 1.514991 2.473364 3.885379 9 H 3.357105 3.739703 1.106257 2.193523 4.311412 10 H 2.219905 1.107974 3.741620 3.372283 2.506145 11 C 4.123371 3.779956 2.501954 3.591636 5.120753 12 H 4.785559 4.643074 2.799378 3.990223 5.786685 13 H 4.808298 4.269204 3.504831 4.478564 5.747373 14 C 3.543313 2.514152 3.777291 4.065556 4.212421 15 H 3.892138 2.780406 4.621324 4.689767 4.342471 16 H 4.429054 3.521545 4.277144 4.747545 5.134994 17 O 2.398496 1.440885 2.676921 2.881611 3.159132 18 S 2.986756 2.685699 1.861332 2.646588 3.914910 19 O 3.362388 3.537603 2.685106 2.936648 4.036507 6 7 8 9 10 6 H 0.000000 7 C 3.861596 0.000000 8 C 3.349300 1.485094 0.000000 9 H 2.470337 3.459379 2.183543 0.000000 10 H 4.332940 2.219467 3.479356 4.847436 0.000000 11 C 4.280023 2.506598 1.338322 2.646854 4.684391 12 H 4.473472 3.510779 2.149983 2.488971 5.622014 13 H 5.210620 2.799180 2.130377 3.727822 5.005862 14 C 5.047191 1.340331 2.516202 4.658699 2.694612 15 H 5.669645 2.136550 3.508203 5.583074 2.506198 16 H 5.663102 2.138415 2.824743 4.985244 3.776276 17 O 3.865358 2.383960 2.893434 3.679410 2.009407 18 S 3.411646 3.092843 2.689956 2.479960 3.588256 19 O 3.333497 4.306184 3.913892 3.041138 4.330786 11 12 13 14 15 11 C 0.000000 12 H 1.081235 0.000000 13 H 1.081528 1.792103 0.000000 14 C 3.040785 4.121187 2.828695 0.000000 15 H 4.121770 5.202028 3.869379 1.081613 0.000000 16 H 2.845701 3.874833 2.266402 1.081852 1.803085 17 O 4.128701 4.844748 4.730064 3.432816 3.755565 18 S 3.715729 4.072346 4.575686 4.341996 4.981599 19 O 4.953430 5.162976 5.896400 5.599601 6.150386 16 17 18 19 16 H 0.000000 17 O 4.347131 0.000000 18 S 5.017554 1.718910 0.000000 19 O 6.348353 2.586739 1.456986 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 0.199181 -1.252738 1.389227 2 6 0 -0.369952 -1.450202 0.005847 3 6 0 0.317233 1.016323 0.623411 4 6 0 0.542476 -0.003045 1.692664 5 1 0 0.356409 -2.113474 2.019360 6 1 0 1.023543 0.304060 2.611140 7 6 0 -1.517974 -0.460899 -0.193758 8 6 0 -1.102436 0.934086 0.100943 9 1 0 0.589653 2.047826 0.915976 10 1 0 -0.632724 -2.495362 -0.251442 11 6 0 -1.884637 2.012880 -0.023441 12 1 0 -1.585242 3.026616 0.204092 13 1 0 -2.902621 1.964264 -0.385444 14 6 0 -2.753969 -0.856903 -0.528399 15 1 0 -3.023535 -1.890585 -0.697874 16 1 0 -3.591488 -0.180441 -0.635007 17 8 0 0.641321 -1.114556 -0.964112 18 16 0 1.387592 0.422795 -0.778948 19 8 0 2.731805 0.231476 -0.250463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6889991 0.9734381 0.8560854 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 351.2600358541 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006743 0.001190 0.002593 Ang= -0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.012614 -0.002269 -0.004554 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.328964041858E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9990 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 0.004812437 -0.014226869 0.000906167 2 6 0.002406879 -0.001729504 -0.001240735 3 6 0.000101154 0.003020229 -0.007086522 4 6 -0.005282830 0.013436622 0.001792809 5 1 -0.000682881 -0.002131401 -0.001107567 6 1 -0.002030030 0.001238336 -0.000736964 7 6 0.000629077 -0.002820179 -0.008904837 8 6 -0.001610095 0.002289681 0.000134147 9 1 -0.001051322 -0.000677889 0.001513676 10 1 -0.000505004 -0.000851323 0.000560252 11 6 0.002558602 -0.001745490 0.002228621 12 1 -0.000719715 -0.001906423 0.001518833 13 1 -0.000148635 -0.000469884 -0.000076060 14 6 -0.004569017 0.004109407 0.006836521 15 1 0.000633424 0.000683234 0.000748887 16 1 0.000617148 0.000322191 0.000954210 17 8 -0.000278278 0.006138277 0.001040854 18 16 0.005429975 -0.006549636 0.000417478 19 8 -0.000310889 0.001870620 0.000500232 ------------------------------------------------------------------- Cartesian Forces: Max 0.014226869 RMS 0.003849449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015374191 RMS 0.002254339 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 11 10 12 ITU= 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00278 0.00406 0.00426 Eigenvalues --- 0.00447 0.00715 0.01100 0.01215 0.03133 Eigenvalues --- 0.04145 0.04718 0.04865 0.05607 0.07717 Eigenvalues --- 0.07964 0.08267 0.09459 0.10357 0.11673 Eigenvalues --- 0.12156 0.13331 0.14641 0.15883 0.15949 Eigenvalues --- 0.16003 0.16008 0.18235 0.20280 0.23377 Eigenvalues --- 0.24864 0.24925 0.27346 0.27887 0.28389 Eigenvalues --- 0.29586 0.29787 0.31321 0.31452 0.31457 Eigenvalues --- 0.31578 0.34942 0.36301 0.37038 0.37226 Eigenvalues --- 0.37453 0.48632 0.58483 0.72211 0.74143 Eigenvalues --- 0.99385 RFO step: Lambda=-3.22557097D-03 EMin= 2.30136264D-03 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.04338816 RMS(Int)= 0.00174442 Iteration 2 RMS(Cart)= 0.00239756 RMS(Int)= 0.00057139 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00057136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85132 0.00094 0.00000 0.00305 0.00309 2.85441 R2 2.51529 0.01537 -0.00001 0.05026 0.05026 2.56555 R3 2.03762 0.00184 0.00000 0.00325 0.00325 2.04087 R4 2.88857 0.00036 -0.00001 -0.00304 -0.00274 2.88584 R5 2.09377 0.00061 0.00000 0.00183 0.00183 2.09559 R6 2.72288 0.00209 0.00000 0.01139 0.01143 2.73431 R7 2.82395 0.00135 0.00000 0.01359 0.01356 2.83752 R8 2.86292 -0.00320 0.00000 -0.02074 -0.02078 2.84214 R9 2.09052 -0.00018 0.00000 0.00124 0.00125 2.09177 R10 3.51741 0.00410 0.00001 0.02136 0.02113 3.53854 R11 2.04347 0.00197 0.00000 0.00496 0.00496 2.04843 R12 2.80642 -0.00117 -0.00001 -0.02320 -0.02288 2.78354 R13 2.53286 -0.01045 0.00000 -0.01840 -0.01840 2.51446 R14 2.52906 -0.00533 0.00002 0.00873 0.00875 2.53782 R15 2.04324 -0.00146 -0.00001 -0.01808 -0.01809 2.02515 R16 2.04379 0.00008 0.00000 0.00546 0.00546 2.04925 R17 2.04395 -0.00052 0.00000 -0.00235 -0.00235 2.04160 R18 2.04440 -0.00058 0.00000 -0.00253 -0.00254 2.04187 R19 3.24827 -0.00326 0.00000 -0.00676 -0.00707 3.24120 R20 2.75330 0.00058 0.00001 0.01015 0.01015 2.76346 A1 2.01437 -0.00213 0.00000 -0.00894 -0.00926 2.00511 A2 2.07868 0.00020 0.00000 -0.00293 -0.00352 2.07516 A3 2.18786 0.00196 0.00000 0.01555 0.01498 2.20284 A4 1.89475 0.00026 0.00000 -0.00915 -0.00885 1.88590 A5 2.01066 -0.00145 -0.00001 -0.01057 -0.01062 2.00004 A6 1.89861 0.00147 0.00001 0.01429 0.01427 1.91288 A7 1.98458 0.00134 0.00001 0.01660 0.01645 2.00102 A8 1.86340 -0.00255 -0.00001 -0.01646 -0.01635 1.84705 A9 1.80274 0.00085 0.00000 0.00571 0.00561 1.80835 A10 1.92941 0.00074 0.00000 -0.00295 -0.00307 1.92634 A11 1.99292 -0.00145 -0.00001 -0.01352 -0.01348 1.97944 A12 1.80791 0.00136 0.00001 0.02925 0.02951 1.83741 A13 1.95258 0.00121 0.00001 0.02205 0.02202 1.97460 A14 1.83561 -0.00263 -0.00001 -0.02434 -0.02412 1.81149 A15 1.93368 0.00066 -0.00001 -0.01167 -0.01169 1.92198 A16 2.02468 -0.00207 0.00000 -0.00768 -0.00772 2.01696 A17 2.18342 0.00179 0.00001 0.01639 0.01618 2.19960 A18 2.07267 0.00030 0.00000 -0.00650 -0.00674 2.06593 A19 1.95183 0.00090 0.00000 0.00489 0.00416 1.95599 A20 2.13408 0.00024 0.00000 0.00538 0.00320 2.13728 A21 2.19579 -0.00107 0.00000 -0.00481 -0.00692 2.18887 A22 1.96235 0.00204 0.00000 0.01158 0.01163 1.97398 A23 2.13647 -0.00093 0.00000 -0.00452 -0.00531 2.13116 A24 2.18363 -0.00109 0.00000 -0.00495 -0.00573 2.17790 A25 2.18262 -0.00245 -0.00001 -0.04678 -0.04892 2.13370 A26 2.14718 0.00083 0.00000 0.01193 0.00981 2.15699 A27 1.95327 0.00163 0.00002 0.03652 0.03440 1.98766 A28 2.15472 -0.00031 0.00000 -0.00132 -0.00266 2.15206 A29 2.15766 -0.00027 0.00000 0.00100 -0.00034 2.15732 A30 1.97055 0.00061 0.00001 0.00233 0.00099 1.97154 A31 2.02699 0.00171 0.00001 0.01929 0.01956 2.04655 A32 1.68775 0.00073 -0.00001 -0.01157 -0.01194 1.67582 A33 1.87458 -0.00051 0.00000 0.00683 0.00685 1.88143 A34 1.89883 0.00149 0.00002 0.03406 0.03417 1.93300 D1 -0.91697 0.00088 0.00000 0.00643 0.00626 -0.91071 D2 3.11801 -0.00001 0.00000 0.00024 0.00001 3.11802 D3 1.10451 -0.00121 -0.00001 -0.01035 -0.01033 1.09418 D4 2.29317 0.00043 -0.00002 -0.04949 -0.04938 2.24379 D5 0.04497 -0.00046 -0.00003 -0.05567 -0.05563 -0.01066 D6 -1.96854 -0.00166 -0.00003 -0.06626 -0.06596 -2.03450 D7 -0.00166 0.00014 0.00000 -0.01456 -0.01454 -0.01620 D8 -3.06735 -0.00018 -0.00002 -0.04884 -0.04923 -3.11658 D9 3.06649 0.00053 0.00002 0.04443 0.04490 3.11139 D10 0.00080 0.00021 0.00001 0.01016 0.01021 0.01101 D11 0.92618 0.00145 0.00001 0.03094 0.03109 0.95727 D12 -2.16005 0.00017 -0.00002 -0.07071 -0.07099 -2.23104 D13 -3.09427 0.00078 0.00000 0.02214 0.02226 -3.07201 D14 0.10269 -0.00050 -0.00003 -0.07951 -0.07983 0.02286 D15 -1.11796 0.00095 0.00000 0.02761 0.02741 -1.09055 D16 2.07900 -0.00033 -0.00003 -0.07404 -0.07467 2.00433 D17 -0.91035 -0.00108 0.00001 -0.00010 -0.00014 -0.91049 D18 1.13124 -0.00139 0.00001 -0.01234 -0.01212 1.11913 D19 -3.05451 -0.00060 0.00001 0.00192 0.00188 -3.05263 D20 0.89692 -0.00065 0.00000 0.00527 0.00540 0.90233 D21 -2.31550 -0.00028 0.00002 0.03832 0.03835 -2.27714 D22 3.11688 0.00046 0.00001 0.02187 0.02185 3.13872 D23 -0.09554 0.00083 0.00003 0.05492 0.05479 -0.04075 D24 -1.06166 0.00137 0.00001 0.01964 0.01954 -1.04211 D25 2.00911 0.00175 0.00002 0.05268 0.05249 2.06161 D26 -0.81991 -0.00093 0.00000 0.01406 0.01389 -0.80603 D27 2.28254 -0.00010 0.00003 0.07051 0.07041 2.35296 D28 -3.06196 -0.00055 0.00000 0.01698 0.01688 -3.04507 D29 0.04050 0.00028 0.00003 0.07344 0.07341 0.11391 D30 1.12082 -0.00037 0.00001 0.03417 0.03432 1.15513 D31 -2.05991 0.00045 0.00004 0.09063 0.09084 -1.96907 D32 1.03243 0.00090 0.00000 -0.00967 -0.00983 1.02260 D33 -0.92470 -0.00086 -0.00002 -0.04368 -0.04381 -0.96851 D34 -0.99357 0.00056 -0.00001 -0.00891 -0.00866 -1.00223 D35 -2.95071 -0.00120 -0.00002 -0.04292 -0.04264 -2.99334 D36 -3.10642 0.00034 -0.00001 -0.01425 -0.01440 -3.12082 D37 1.21963 -0.00142 -0.00003 -0.04826 -0.04838 1.17125 D38 -0.07507 -0.00041 0.00000 -0.03168 -0.03181 -0.10687 D39 3.10692 -0.00127 -0.00004 -0.08997 -0.09013 3.01678 D40 3.00880 0.00097 0.00003 0.07471 0.07429 3.08309 D41 -0.09241 0.00011 0.00000 0.01642 0.01596 -0.07644 D42 -0.02024 -0.00006 0.00015 -0.00111 -0.00106 -0.02129 D43 3.09566 0.00155 -0.00012 0.10229 0.10199 -3.08554 D44 -3.09844 -0.00159 0.00011 -0.11786 -0.11757 3.06717 D45 0.01745 0.00002 -0.00016 -0.01447 -0.01453 0.00292 D46 0.02903 -0.00098 -0.00009 -0.15189 -0.15164 -0.12261 D47 -3.13015 -0.00026 0.00004 -0.02228 -0.02208 3.13095 D48 3.12640 0.00003 -0.00006 -0.08772 -0.08794 3.03846 D49 -0.03278 0.00074 0.00007 0.04189 0.04162 0.00884 D50 -0.09122 -0.00008 0.00000 0.00350 0.00368 -0.08754 D51 1.84585 0.00004 0.00000 0.01492 0.01493 1.86078 Item Value Threshold Converged? Maximum Force 0.015374 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.193661 0.001800 NO RMS Displacement 0.043743 0.001200 NO Predicted change in Energy=-1.859586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911396 0.285186 1.302274 2 6 0 -0.462001 0.149042 0.899409 3 6 0 -1.361708 2.628067 1.045655 4 6 0 -2.369587 1.561653 1.364386 5 1 0 -2.477939 -0.607507 1.522482 6 1 0 -3.368600 1.867090 1.653690 7 6 0 -0.254663 0.933610 -0.394250 8 6 0 -0.687451 2.335778 -0.266574 9 1 0 -1.773360 3.653927 1.104122 10 1 0 -0.086333 -0.893995 0.873024 11 6 0 -0.495773 3.284545 -1.197503 12 1 0 -0.907950 4.269317 -1.103730 13 1 0 -0.004437 3.102784 -2.146985 14 6 0 0.307750 0.395491 -1.473419 15 1 0 0.673214 -0.620608 -1.507705 16 1 0 0.508919 0.946632 -2.380766 17 8 0 0.378733 0.788856 1.888056 18 16 0 0.004082 2.409124 2.307794 19 8 0 -0.601472 2.473198 3.637339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510490 0.000000 3 C 2.420144 2.641292 0.000000 4 C 1.357632 2.418793 1.501548 0.000000 5 H 1.079983 2.241560 3.455760 2.177612 0.000000 6 H 2.179302 3.459617 2.230787 1.083982 2.633273 7 C 2.458335 1.527118 2.483960 2.821373 3.315397 8 C 2.857315 2.488404 1.503994 2.467566 3.881945 9 H 3.377385 3.747771 1.106917 2.191080 4.339502 10 H 2.214854 1.108941 3.749840 3.388937 2.494724 11 C 4.153194 3.772208 2.492501 3.611483 5.145422 12 H 4.761203 4.603053 2.742162 3.944543 5.757193 13 H 4.844867 4.267841 3.501498 4.505413 5.774899 14 C 3.555453 2.506704 3.757289 4.072003 4.212065 15 H 3.923857 2.770428 4.605914 4.719090 4.371723 16 H 4.456480 3.512603 4.250509 4.763424 5.154804 17 O 2.416923 1.446934 2.668609 2.902535 3.200633 18 S 3.031705 2.703470 1.872516 2.691195 3.984621 19 O 3.457719 3.594080 2.705322 3.020506 4.181446 6 7 8 9 10 6 H 0.000000 7 C 3.842141 0.000000 8 C 3.331012 1.472984 0.000000 9 H 2.457560 3.457120 2.189868 0.000000 10 H 4.359623 2.230350 3.477278 4.856239 0.000000 11 C 4.288545 2.496045 1.342955 2.658222 4.681337 12 H 4.407818 3.472331 2.118495 2.449949 5.589490 13 H 5.223951 2.800001 2.142604 3.741997 5.010130 14 C 5.045787 1.330596 2.492311 4.646734 2.706265 15 H 5.702572 2.125166 3.483107 5.574855 2.513866 16 H 5.670911 2.128255 2.798363 4.968167 3.785417 17 O 3.906408 2.372987 2.858697 3.668063 2.019545 18 S 3.478022 3.089520 2.666640 2.481464 3.602407 19 O 3.458212 4.329470 3.907276 3.030615 4.386889 11 12 13 14 15 11 C 0.000000 12 H 1.071662 0.000000 13 H 1.084419 1.807074 0.000000 14 C 3.011380 4.076901 2.807238 0.000000 15 H 4.088151 5.155060 3.838169 1.080369 0.000000 16 H 2.806306 3.831263 2.228717 1.080510 1.801519 17 O 4.063730 4.766545 4.667188 3.385158 3.688428 18 S 3.647372 3.991318 4.508469 4.294707 4.917829 19 O 4.903585 5.079144 5.849037 5.591368 6.137421 16 17 18 19 16 H 0.000000 17 O 4.273720 0.000000 18 S 4.937240 1.715171 0.000000 19 O 6.307214 2.618740 1.462358 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 0.170219 -1.357519 1.355010 2 6 0 -0.403333 -1.461214 -0.038498 3 6 0 0.334486 0.965794 0.697489 4 6 0 0.536746 -0.105299 1.730203 5 1 0 0.264739 -2.254790 1.948587 6 1 0 0.986064 0.170660 2.677291 7 6 0 -1.526739 -0.434610 -0.165510 8 6 0 -1.073721 0.926027 0.170829 9 1 0 0.641985 1.972013 1.041338 10 1 0 -0.679239 -2.489519 -0.348685 11 6 0 -1.809166 2.038834 0.014918 12 1 0 -1.475521 2.997607 0.358276 13 1 0 -2.822468 2.038998 -0.371326 14 6 0 -2.745724 -0.758721 -0.589202 15 1 0 -3.022807 -1.758676 -0.890053 16 1 0 -3.539402 -0.039908 -0.733729 17 8 0 0.599095 -1.071054 -1.006244 18 16 0 1.374303 0.440343 -0.768457 19 8 0 2.746056 0.250851 -0.298482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6610484 0.9759917 0.8641599 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 351.0252695991 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.023243 0.000031 0.008836 Ang= -2.85 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) = -0.325753085327E-01 A.U. after 15 cycles NFock= 14 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 -0.004845297 0.017166179 0.000529803 2 6 -0.002863003 0.000493983 0.002898667 3 6 -0.006444692 -0.001482330 0.001546200 4 6 0.009552523 -0.013568268 0.000195396 5 1 -0.000282022 0.001524982 0.000223105 6 1 0.001195079 -0.001570448 -0.000177744 7 6 0.005148425 -0.003269366 0.002020587 8 6 0.001187780 0.011626815 -0.006391488 9 1 -0.000463151 -0.000943286 0.000569847 10 1 0.000339617 0.000759122 0.000384036 11 6 -0.006160379 -0.010220965 0.001537144 12 1 0.002433878 0.005645603 0.000210602 13 1 0.000058019 0.000817430 0.002774760 14 6 0.005824397 -0.001052144 -0.001452201 15 1 -0.001820847 -0.001487721 -0.001052872 16 1 -0.001679395 -0.000313514 -0.001421416 17 8 -0.001939862 0.003172337 0.001331919 18 16 -0.000875489 -0.007248157 0.002514721 19 8 0.001634419 -0.000050254 -0.006241066 ------------------------------------------------------------------- Cartesian Forces: Max 0.017166179 RMS 0.004665513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017126156 RMS 0.002629142 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 11 10 13 12 DE= 3.21D-04 DEPred=-1.86D-03 R=-1.73D-01 Trust test=-1.73D-01 RLast= 3.95D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54583. Iteration 1 RMS(Cart)= 0.02403416 RMS(Int)= 0.00049611 Iteration 2 RMS(Cart)= 0.00070237 RMS(Int)= 0.00014243 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00014243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85441 -0.00041 -0.00169 0.00000 -0.00170 2.85272 R2 2.56555 -0.01713 -0.02743 0.00000 -0.02744 2.53812 R3 2.04087 -0.00107 -0.00177 0.00000 -0.00177 2.03910 R4 2.88584 0.00164 0.00149 0.00000 0.00142 2.88725 R5 2.09559 -0.00061 -0.00100 0.00000 -0.00100 2.09460 R6 2.73431 -0.00224 -0.00624 0.00000 -0.00625 2.72806 R7 2.83752 -0.00384 -0.00740 0.00000 -0.00740 2.83012 R8 2.84214 0.00189 0.01134 0.00000 0.01136 2.85349 R9 2.09177 -0.00067 -0.00068 0.00000 -0.00068 2.09109 R10 3.53854 -0.00115 -0.01154 0.00000 -0.01148 3.52706 R11 2.04843 -0.00159 -0.00270 0.00000 -0.00270 2.04572 R12 2.78354 0.00613 0.01249 0.00000 0.01241 2.79595 R13 2.51446 0.00532 0.01004 0.00000 0.01004 2.52450 R14 2.53782 -0.00631 -0.00478 0.00000 -0.00478 2.53304 R15 2.02515 0.00427 0.00987 0.00000 0.00987 2.03502 R16 2.04925 -0.00254 -0.00298 0.00000 -0.00298 2.04627 R17 2.04160 0.00082 0.00128 0.00000 0.00128 2.04288 R18 2.04187 0.00072 0.00138 0.00000 0.00138 2.04325 R19 3.24120 -0.00639 0.00386 0.00000 0.00393 3.24514 R20 2.76346 -0.00635 -0.00554 0.00000 -0.00554 2.75791 A1 2.00511 0.00248 0.00505 0.00000 0.00513 2.01024 A2 2.07516 -0.00010 0.00192 0.00000 0.00207 2.07723 A3 2.20284 -0.00239 -0.00817 0.00000 -0.00803 2.19480 A4 1.88590 0.00043 0.00483 0.00000 0.00476 1.89065 A5 2.00004 0.00142 0.00580 0.00000 0.00580 2.00584 A6 1.91288 -0.00190 -0.00779 0.00000 -0.00779 1.90510 A7 2.00102 -0.00131 -0.00898 0.00000 -0.00894 1.99208 A8 1.84705 0.00218 0.00893 0.00000 0.00890 1.85594 A9 1.80835 -0.00088 -0.00306 0.00000 -0.00304 1.80531 A10 1.92634 0.00153 0.00168 0.00000 0.00171 1.92804 A11 1.97944 0.00061 0.00736 0.00000 0.00734 1.98678 A12 1.83741 -0.00267 -0.01610 0.00000 -0.01616 1.82125 A13 1.97460 -0.00100 -0.01202 0.00000 -0.01201 1.96259 A14 1.81149 0.00049 0.01317 0.00000 0.01311 1.82460 A15 1.92198 0.00090 0.00638 0.00000 0.00639 1.92837 A16 2.01696 0.00244 0.00422 0.00000 0.00423 2.02118 A17 2.19960 -0.00245 -0.00883 0.00000 -0.00878 2.19082 A18 2.06593 0.00000 0.00368 0.00000 0.00374 2.06967 A19 1.95599 -0.00259 -0.00227 0.00000 -0.00209 1.95390 A20 2.13728 0.00032 -0.00175 0.00000 -0.00122 2.13606 A21 2.18887 0.00235 0.00378 0.00000 0.00431 2.19318 A22 1.97398 -0.00262 -0.00635 0.00000 -0.00636 1.96762 A23 2.13116 0.00100 0.00290 0.00000 0.00309 2.13426 A24 2.17790 0.00162 0.00313 0.00000 0.00332 2.18122 A25 2.13370 0.00313 0.02670 0.00000 0.02724 2.16094 A26 2.15699 -0.00128 -0.00535 0.00000 -0.00481 2.15218 A27 1.98766 -0.00145 -0.01878 0.00000 -0.01824 1.96943 A28 2.15206 0.00032 0.00145 0.00000 0.00178 2.15385 A29 2.15732 0.00016 0.00018 0.00000 0.00052 2.15784 A30 1.97154 -0.00026 -0.00054 0.00000 -0.00021 1.97133 A31 2.04655 -0.00121 -0.01068 0.00000 -0.01074 2.03581 A32 1.67582 0.00125 0.00652 0.00000 0.00660 1.68242 A33 1.88143 -0.00209 -0.00374 0.00000 -0.00374 1.87768 A34 1.93300 -0.00131 -0.01865 0.00000 -0.01868 1.91433 D1 -0.91071 -0.00120 -0.00342 0.00000 -0.00338 -0.91408 D2 3.11802 -0.00092 -0.00001 0.00000 0.00005 3.11807 D3 1.09418 0.00061 0.00564 0.00000 0.00563 1.09981 D4 2.24379 -0.00054 0.02695 0.00000 0.02692 2.27071 D5 -0.01066 -0.00025 0.03036 0.00000 0.03034 0.01968 D6 -2.03450 0.00128 0.03600 0.00000 0.03592 -1.99858 D7 -0.01620 0.00069 0.00793 0.00000 0.00793 -0.00827 D8 -3.11658 0.00080 0.02687 0.00000 0.02696 -3.08962 D9 3.11139 -0.00001 -0.02451 0.00000 -0.02462 3.08677 D10 0.01101 0.00010 -0.00557 0.00000 -0.00559 0.00542 D11 0.95727 -0.00243 -0.01697 0.00000 -0.01701 0.94026 D12 -2.23104 -0.00081 0.03875 0.00000 0.03882 -2.19222 D13 -3.07201 -0.00118 -0.01215 0.00000 -0.01218 -3.08420 D14 0.02286 0.00044 0.04357 0.00000 0.04365 0.06651 D15 -1.09055 -0.00155 -0.01496 0.00000 -0.01492 -1.10547 D16 2.00433 0.00007 0.04076 0.00000 0.04091 2.04524 D17 -0.91049 0.00132 0.00008 0.00000 0.00009 -0.91040 D18 1.11913 0.00205 0.00661 0.00000 0.00656 1.12569 D19 -3.05263 0.00113 -0.00103 0.00000 -0.00102 -3.05364 D20 0.90233 0.00027 -0.00295 0.00000 -0.00298 0.89934 D21 -2.27714 0.00010 -0.02093 0.00000 -0.02094 -2.29808 D22 3.13872 0.00070 -0.01192 0.00000 -0.01192 3.12681 D23 -0.04075 0.00052 -0.02991 0.00000 -0.02987 -0.07062 D24 -1.04211 0.00038 -0.01067 0.00000 -0.01065 -1.05276 D25 2.06161 0.00021 -0.02865 0.00000 -0.02860 2.03300 D26 -0.80603 0.00165 -0.00758 0.00000 -0.00754 -0.81357 D27 2.35296 0.00126 -0.03843 0.00000 -0.03840 2.31455 D28 -3.04507 0.00035 -0.00922 0.00000 -0.00919 -3.05426 D29 0.11391 -0.00004 -0.04007 0.00000 -0.04006 0.07386 D30 1.15513 -0.00052 -0.01873 0.00000 -0.01876 1.13637 D31 -1.96907 -0.00091 -0.04958 0.00000 -0.04963 -2.01869 D32 1.02260 -0.00162 0.00537 0.00000 0.00541 1.02801 D33 -0.96851 -0.00017 0.02391 0.00000 0.02394 -0.94457 D34 -1.00223 -0.00245 0.00473 0.00000 0.00466 -0.99757 D35 -2.99334 -0.00100 0.02327 0.00000 0.02320 -2.97015 D36 -3.12082 -0.00202 0.00786 0.00000 0.00789 -3.11293 D37 1.17125 -0.00056 0.02641 0.00000 0.02643 1.19768 D38 -0.10687 0.00017 0.01736 0.00000 0.01740 -0.08948 D39 3.01678 0.00057 0.04920 0.00000 0.04923 3.06601 D40 3.08309 -0.00144 -0.04055 0.00000 -0.04044 3.04264 D41 -0.07644 -0.00105 -0.00871 0.00000 -0.00861 -0.08505 D42 -0.02129 0.00123 0.00058 0.00000 0.00061 -0.02069 D43 -3.08554 -0.00264 -0.05567 0.00000 -0.05563 -3.14117 D44 3.06717 0.00293 0.06417 0.00000 0.06414 3.13131 D45 0.00292 -0.00093 0.00793 0.00000 0.00790 0.01082 D46 -0.12261 0.00352 0.08277 0.00000 0.08270 -0.03991 D47 3.13095 -0.00104 0.01205 0.00000 0.01200 -3.14023 D48 3.03846 0.00313 0.04800 0.00000 0.04806 3.08652 D49 0.00884 -0.00144 -0.02272 0.00000 -0.02264 -0.01380 D50 -0.08754 0.00081 -0.00201 0.00000 -0.00205 -0.08959 D51 1.86078 -0.00127 -0.00815 0.00000 -0.00815 1.85263 Item Value Threshold Converged? Maximum Force 0.017126 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.106279 0.001800 NO RMS Displacement 0.023987 0.001200 NO Predicted change in Energy=-7.278412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900380 0.299813 1.293849 2 6 0 -0.448613 0.159249 0.904637 3 6 0 -1.353929 2.632142 1.049411 4 6 0 -2.354681 1.562042 1.359717 5 1 0 -2.466880 -0.587349 1.531254 6 1 0 -3.350505 1.857019 1.665067 7 6 0 -0.218992 0.944446 -0.385759 8 6 0 -0.668715 2.348898 -0.266021 9 1 0 -1.766209 3.657838 1.098832 10 1 0 -0.071878 -0.882736 0.874322 11 6 0 -0.515234 3.287977 -1.210117 12 1 0 -0.893174 4.292605 -1.123109 13 1 0 -0.027953 3.102950 -2.159257 14 6 0 0.317210 0.388629 -1.475810 15 1 0 0.642278 -0.641435 -1.520118 16 1 0 0.488961 0.924988 -2.398798 17 8 0 0.374616 0.784422 1.912363 18 16 0 -0.018184 2.402459 2.332624 19 8 0 -0.657713 2.428235 3.644212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509593 0.000000 3 C 2.407928 2.637378 0.000000 4 C 1.343113 2.409984 1.497634 0.000000 5 H 1.079045 2.241307 3.440342 2.159142 0.000000 6 H 2.159990 3.446978 2.228488 1.082550 2.602620 7 C 2.462458 1.527869 2.489200 2.826532 3.327812 8 C 2.854636 2.492680 1.510003 2.470759 3.883959 9 H 3.366358 3.743514 1.106557 2.192423 4.324296 10 H 2.217621 1.108413 3.745488 3.379902 2.500969 11 C 4.137342 3.776978 2.497799 3.600898 5.132463 12 H 4.774781 4.625367 2.772954 3.969433 5.773745 13 H 4.825712 4.269635 3.503631 4.491241 5.760776 14 C 3.549169 2.511101 3.768660 4.068920 4.212614 15 H 3.907616 2.776792 4.615586 4.704309 4.356679 16 H 4.442458 3.518250 4.266236 4.755899 5.144848 17 O 2.406868 1.443627 2.673318 2.891224 3.178223 18 S 3.007131 2.693773 1.866442 2.666846 3.946803 19 O 3.405673 3.563326 2.694306 2.974711 4.102611 6 7 8 9 10 6 H 0.000000 7 C 3.852928 0.000000 8 C 3.341114 1.479552 0.000000 9 H 2.464460 3.458379 2.186468 0.000000 10 H 4.345219 2.224419 3.478513 4.851595 0.000000 11 C 4.284050 2.501892 1.340426 2.651977 4.683620 12 H 4.443475 3.494048 2.136112 2.470251 5.607887 13 H 5.217006 2.800166 2.136238 3.734244 5.009014 14 C 5.047119 1.335910 2.505652 4.653723 2.700162 15 H 5.685947 2.131566 3.497650 5.580632 2.510295 16 H 5.667907 2.133987 2.813622 4.978722 3.780967 17 O 3.884347 2.378938 2.877757 3.674437 2.014026 18 S 3.442020 3.091235 2.679369 2.480688 3.594723 19 O 3.390344 4.316801 3.911053 3.036387 4.356377 11 12 13 14 15 11 C 0.000000 12 H 1.076887 0.000000 13 H 1.082841 1.799303 0.000000 14 C 3.028163 4.102494 2.820244 0.000000 15 H 4.108067 5.182661 3.857218 1.081048 0.000000 16 H 2.829326 3.857269 2.251244 1.081243 1.802572 17 O 4.099939 4.809233 4.702736 3.411695 3.726477 18 S 3.685406 4.034891 4.546183 4.321131 4.954303 19 O 4.931933 5.124320 5.876401 5.596882 6.146799 16 17 18 19 16 H 0.000000 17 O 4.314967 0.000000 18 S 4.982617 1.717252 0.000000 19 O 6.331870 2.601370 1.459426 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 0.186806 -1.298785 1.376051 2 6 0 -0.384674 -1.455611 -0.012360 3 6 0 0.325019 0.994897 0.656301 4 6 0 0.540332 -0.046919 1.710420 5 1 0 0.315970 -2.175957 1.991051 6 1 0 1.007132 0.247367 2.641768 7 6 0 -1.521858 -0.449139 -0.180312 8 6 0 -1.089540 0.930980 0.131851 9 1 0 0.613202 2.015821 0.971154 10 1 0 -0.653237 -2.493878 -0.292458 11 6 0 -1.851277 2.024996 -0.008254 12 1 0 -1.534301 3.015661 0.270663 13 1 0 -2.867488 1.998273 -0.381277 14 6 0 -2.750876 -0.814154 -0.555724 15 1 0 -3.024962 -1.834603 -0.784252 16 1 0 -3.569887 -0.119470 -0.681108 17 8 0 0.622255 -1.096246 -0.982418 18 16 0 1.381446 0.430039 -0.774958 19 8 0 2.738600 0.239817 -0.273089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6761445 0.9743920 0.8596050 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 351.1357082010 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.009969 -0.000019 0.003924 Ang= -1.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.013276 -0.000054 -0.004914 Ang= 1.62 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) = -0.336278624989E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9990 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 0.000203621 0.000594944 0.000860924 2 6 -0.000018103 -0.000673115 0.000629276 3 6 -0.002849381 0.000859001 -0.003176170 4 6 0.001706780 0.000637161 0.001050550 5 1 -0.000488132 -0.000429138 -0.000521381 6 1 -0.000527958 -0.000052204 -0.000513809 7 6 0.002904285 -0.002939272 -0.004040720 8 6 -0.000377503 0.006574081 -0.002952664 9 1 -0.000776985 -0.000805096 0.001088542 10 1 -0.000120909 -0.000112279 0.000491387 11 6 -0.001424733 -0.005619926 0.002121826 12 1 0.000779233 0.001404176 0.000850666 13 1 -0.000067061 0.000112568 0.001249297 14 6 0.000026827 0.001731918 0.003103744 15 1 -0.000540348 -0.000241407 -0.000023719 16 1 -0.000474830 0.000036348 -0.000052783 17 8 -0.001082715 0.004812908 0.001150616 18 16 0.002462761 -0.006946860 0.001274508 19 8 0.000665149 0.001056192 -0.002590091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946860 RMS 0.002139294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005929718 RMS 0.001025944 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 11 10 13 12 14 ITU= 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00306 0.00410 0.00435 Eigenvalues --- 0.00446 0.00733 0.01215 0.01538 0.03063 Eigenvalues --- 0.04295 0.04651 0.04852 0.05476 0.07704 Eigenvalues --- 0.08027 0.08380 0.09617 0.10636 0.12131 Eigenvalues --- 0.12167 0.13680 0.14601 0.15933 0.16003 Eigenvalues --- 0.16024 0.16037 0.18465 0.20308 0.24831 Eigenvalues --- 0.24921 0.27214 0.27455 0.28328 0.28721 Eigenvalues --- 0.29745 0.29830 0.31323 0.31456 0.31474 Eigenvalues --- 0.31601 0.34928 0.35931 0.37061 0.37228 Eigenvalues --- 0.37348 0.51894 0.61870 0.69342 0.74893 Eigenvalues --- 0.99377 RFO step: Lambda=-1.69277940D-03 EMin= 2.30142791D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.05823764 RMS(Int)= 0.00953405 Iteration 2 RMS(Cart)= 0.01056803 RMS(Int)= 0.00296712 Iteration 3 RMS(Cart)= 0.00027543 RMS(Int)= 0.00295383 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00295383 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00295383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85272 0.00034 0.00000 0.00156 0.00159 2.85431 R2 2.53812 0.00005 0.00000 0.03013 0.03022 2.56834 R3 2.03910 0.00049 0.00000 0.00330 0.00330 2.04240 R4 2.88725 0.00092 0.00000 0.00573 0.00567 2.89292 R5 2.09460 0.00005 0.00000 0.00153 0.00153 2.09613 R6 2.72806 0.00008 0.00000 0.00446 0.00442 2.73248 R7 2.83012 -0.00102 0.00000 0.00111 0.00116 2.83128 R8 2.85349 -0.00095 0.00000 -0.01337 -0.01325 2.84024 R9 2.09109 -0.00041 0.00000 -0.00348 -0.00348 2.08761 R10 3.52706 0.00160 0.00000 0.01536 0.01531 3.54237 R11 2.04572 0.00033 0.00000 0.00412 0.00412 2.04984 R12 2.79595 0.00200 0.00000 0.00213 0.00221 2.79816 R13 2.52450 -0.00350 0.00000 -0.03277 -0.03277 2.49173 R14 2.53304 -0.00593 0.00000 -0.00623 -0.00623 2.52681 R15 2.03502 0.00111 0.00000 -0.00668 -0.00668 2.02835 R16 2.04627 -0.00114 0.00000 0.00288 0.00288 2.04915 R17 2.04288 0.00007 0.00000 -0.00010 -0.00010 2.04279 R18 2.04325 -0.00001 0.00000 0.00003 0.00003 2.04328 R19 3.24514 -0.00480 0.00000 -0.01768 -0.01785 3.22729 R20 2.75791 -0.00260 0.00000 -0.00605 -0.00605 2.75187 A1 2.01024 0.00000 0.00000 -0.00519 -0.00529 2.00495 A2 2.07723 0.00005 0.00000 -0.00338 -0.00419 2.07304 A3 2.19480 -0.00005 0.00000 0.01107 0.01025 2.20506 A4 1.89065 0.00032 0.00000 -0.00096 -0.00089 1.88976 A5 2.00584 -0.00011 0.00000 -0.00676 -0.00685 1.99899 A6 1.90510 -0.00008 0.00000 0.01089 0.01104 1.91614 A7 1.99208 0.00013 0.00000 0.01184 0.01183 2.00392 A8 1.85594 -0.00036 0.00000 -0.01516 -0.01517 1.84078 A9 1.80531 0.00004 0.00000 -0.00041 -0.00043 1.80488 A10 1.92804 0.00107 0.00000 0.00630 0.00647 1.93452 A11 1.98678 -0.00048 0.00000 -0.01109 -0.01124 1.97555 A12 1.82125 -0.00049 0.00000 0.01112 0.01117 1.83241 A13 1.96259 0.00020 0.00000 0.01976 0.01961 1.98220 A14 1.82460 -0.00114 0.00000 -0.02484 -0.02470 1.79990 A15 1.92837 0.00074 0.00000 -0.00341 -0.00336 1.92501 A16 2.02118 0.00005 0.00000 -0.00038 -0.00054 2.02064 A17 2.19082 -0.00018 0.00000 0.00814 0.00723 2.19805 A18 2.06967 0.00014 0.00000 -0.00430 -0.00521 2.06446 A19 1.95390 -0.00072 0.00000 0.00196 0.00203 1.95593 A20 2.13606 0.00032 0.00000 -0.00037 -0.00080 2.13526 A21 2.19318 0.00040 0.00000 -0.00123 -0.00166 2.19153 A22 1.96762 -0.00009 0.00000 0.00439 0.00407 1.97169 A23 2.13426 -0.00005 0.00000 0.00021 -0.00089 2.13336 A24 2.18122 0.00014 0.00000 -0.00367 -0.00477 2.17645 A25 2.16094 -0.00007 0.00000 0.00492 -0.01166 2.14928 A26 2.15218 -0.00016 0.00000 -0.01681 -0.03342 2.11876 A27 1.96943 0.00028 0.00000 0.02324 0.00590 1.97533 A28 2.15385 -0.00009 0.00000 0.00239 -0.00123 2.15262 A29 2.15784 -0.00014 0.00000 0.00071 -0.00290 2.15494 A30 1.97133 0.00024 0.00000 -0.00039 -0.00404 1.96729 A31 2.03581 0.00036 0.00000 0.00536 0.00534 2.04115 A32 1.68242 0.00094 0.00000 0.00476 0.00461 1.68703 A33 1.87768 -0.00124 0.00000 -0.00850 -0.00853 1.86915 A34 1.91433 0.00019 0.00000 0.02026 0.02028 1.93460 D1 -0.91408 -0.00006 0.00000 0.00038 0.00030 -0.91378 D2 3.11807 -0.00043 0.00000 -0.00950 -0.00954 3.10853 D3 1.09981 -0.00035 0.00000 -0.01231 -0.01232 1.08750 D4 2.27071 0.00001 0.00000 -0.05941 -0.05929 2.21142 D5 0.01968 -0.00036 0.00000 -0.06930 -0.06914 -0.04945 D6 -1.99858 -0.00029 0.00000 -0.07210 -0.07191 -2.07049 D7 -0.00827 0.00040 0.00000 0.00729 0.00727 -0.00100 D8 -3.08962 0.00024 0.00000 -0.06127 -0.06164 3.13193 D9 3.08677 0.00033 0.00000 0.07127 0.07166 -3.12476 D10 0.00542 0.00017 0.00000 0.00271 0.00275 0.00817 D11 0.94026 -0.00035 0.00000 0.00466 0.00483 0.94509 D12 -2.19222 -0.00035 0.00000 -0.03554 -0.03544 -2.22766 D13 -3.08420 -0.00011 0.00000 0.00412 0.00422 -3.07997 D14 0.06651 -0.00011 0.00000 -0.03608 -0.03605 0.03046 D15 -1.10547 -0.00022 0.00000 0.00037 0.00031 -1.10515 D16 2.04524 -0.00022 0.00000 -0.03983 -0.03996 2.00528 D17 -0.91040 0.00006 0.00000 -0.00677 -0.00676 -0.91715 D18 1.12569 0.00020 0.00000 -0.01054 -0.01049 1.11520 D19 -3.05364 0.00020 0.00000 -0.00413 -0.00408 -3.05772 D20 0.89934 -0.00023 0.00000 -0.00931 -0.00911 0.89023 D21 -2.29808 -0.00009 0.00000 0.05467 0.05469 -2.24340 D22 3.12681 0.00056 0.00000 0.01393 0.01395 3.14076 D23 -0.07062 0.00069 0.00000 0.07791 0.07775 0.00713 D24 -1.05276 0.00087 0.00000 0.01094 0.01090 -1.04186 D25 2.03300 0.00101 0.00000 0.07492 0.07470 2.10770 D26 -0.81357 0.00027 0.00000 0.00735 0.00724 -0.80633 D27 2.31455 0.00053 0.00000 0.08031 0.08037 2.39492 D28 -3.05426 -0.00012 0.00000 0.00123 0.00098 -3.05328 D29 0.07386 0.00014 0.00000 0.07419 0.07411 0.14797 D30 1.13637 -0.00040 0.00000 0.01029 0.01027 1.14664 D31 -2.01869 -0.00015 0.00000 0.08324 0.08340 -1.93529 D32 1.02801 -0.00029 0.00000 -0.01491 -0.01492 1.01308 D33 -0.94457 -0.00055 0.00000 -0.03648 -0.03639 -0.98096 D34 -0.99757 -0.00081 0.00000 -0.01630 -0.01642 -1.01399 D35 -2.97015 -0.00107 0.00000 -0.03787 -0.03788 -3.00803 D36 -3.11293 -0.00076 0.00000 -0.02329 -0.02345 -3.13638 D37 1.19768 -0.00102 0.00000 -0.04486 -0.04492 1.15277 D38 -0.08948 -0.00018 0.00000 -0.00658 -0.00664 -0.09612 D39 3.06601 -0.00044 0.00000 -0.08189 -0.08192 2.98409 D40 3.04264 -0.00018 0.00000 0.03520 0.03519 3.07784 D41 -0.08505 -0.00044 0.00000 -0.04010 -0.04009 -0.12514 D42 -0.02069 0.00048 0.00000 0.11811 0.11790 0.09722 D43 -3.14117 -0.00038 0.00000 -0.05202 -0.05181 3.09020 D44 3.13131 0.00048 0.00000 0.07220 0.07200 -3.07988 D45 0.01082 -0.00037 0.00000 -0.09792 -0.09772 -0.08689 D46 -0.03991 0.00106 0.00000 0.21432 0.21229 0.17238 D47 -3.14023 -0.00054 0.00000 -0.15121 -0.14899 2.99396 D48 3.08652 0.00135 0.00000 0.29650 0.29428 -2.90239 D49 -0.01380 -0.00025 0.00000 -0.06903 -0.06700 -0.08081 D50 -0.08959 0.00033 0.00000 0.01293 0.01292 -0.07667 D51 1.85263 -0.00057 0.00000 0.01094 0.01097 1.86360 Item Value Threshold Converged? Maximum Force 0.005930 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.364307 0.001800 NO RMS Displacement 0.065024 0.001200 NO Predicted change in Energy=-9.726514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889662 0.265316 1.318735 2 6 0 -0.440127 0.159142 0.907654 3 6 0 -1.405474 2.619847 1.028016 4 6 0 -2.376039 1.533082 1.376856 5 1 0 -2.441104 -0.642090 1.520324 6 1 0 -3.389483 1.814646 1.641983 7 6 0 -0.252868 0.937807 -0.397020 8 6 0 -0.732287 2.334293 -0.285094 9 1 0 -1.845074 3.631535 1.088299 10 1 0 -0.039828 -0.875243 0.894018 11 6 0 -0.536257 3.282635 -1.207124 12 1 0 -0.700392 4.326609 -1.019326 13 1 0 0.067525 3.097321 -2.088574 14 6 0 0.309181 0.403033 -1.463198 15 1 0 0.596333 -0.637312 -1.524692 16 1 0 0.409138 0.920316 -2.407413 17 8 0 0.394690 0.829060 1.879820 18 16 0 -0.011572 2.441625 2.268653 19 8 0 -0.606677 2.520569 3.595382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510434 0.000000 3 C 2.421316 2.646026 0.000000 4 C 1.359107 2.419838 1.498247 0.000000 5 H 1.080793 2.240814 3.457619 2.180869 0.000000 6 H 2.180454 3.461017 2.227464 1.084731 2.636243 7 C 2.464782 1.530869 2.487667 2.829990 3.310689 8 C 2.862246 2.497856 1.502991 2.471020 3.877944 9 H 3.374391 3.750202 1.104714 2.183733 4.336561 10 H 2.214305 1.109224 3.754811 3.389844 2.492538 11 C 4.161236 3.773293 2.488108 3.622525 5.144986 12 H 4.834769 4.598779 2.757134 4.043918 5.845329 13 H 4.843613 4.227055 3.480064 4.519630 5.770664 14 C 3.548665 2.498377 3.749727 4.068578 4.190198 15 H 3.883295 2.761322 4.597025 4.686639 4.300950 16 H 4.426927 3.505754 4.240684 4.738500 5.098246 17 O 2.418860 1.445965 2.678260 2.902681 3.214848 18 S 3.027522 2.691785 1.874542 2.685416 3.996489 19 O 3.451859 3.581613 2.690594 3.004601 4.203974 6 7 8 9 10 6 H 0.000000 7 C 3.842491 0.000000 8 C 3.323305 1.480724 0.000000 9 H 2.448030 3.463735 2.192565 0.000000 10 H 4.360637 2.235915 3.488686 4.858776 0.000000 11 C 4.291073 2.496957 1.337131 2.665277 4.684997 12 H 4.541337 3.474409 2.123544 2.497100 5.581801 13 H 5.245305 2.761795 2.115290 3.746457 4.968768 14 C 5.031394 1.318566 2.490451 4.644801 2.704120 15 H 5.650368 2.115132 3.483140 5.568773 2.512264 16 H 5.623785 2.116657 2.793997 4.965096 3.784845 17 O 3.917641 2.369632 2.867517 3.673814 2.016249 18 S 3.492292 3.070099 2.655669 2.484120 3.590548 19 O 3.472478 4.309244 3.886974 3.008876 4.376096 11 12 13 14 15 11 C 0.000000 12 H 1.073354 0.000000 13 H 1.084365 1.801148 0.000000 14 C 3.012050 4.075623 2.776451 0.000000 15 H 4.092626 5.155327 3.813802 1.080997 0.000000 16 H 2.813363 3.841962 2.226591 1.081256 1.800123 17 O 4.051656 4.673018 4.582597 3.371139 3.712359 18 S 3.614363 3.852070 4.406997 4.264440 4.923299 19 O 4.863103 4.956419 5.752785 5.559854 6.134704 16 17 18 19 16 H 0.000000 17 O 4.288228 0.000000 18 S 4.935278 1.707807 0.000000 19 O 6.294937 2.609040 1.456225 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 0.169219 -1.414239 1.306346 2 6 0 -0.410327 -1.459314 -0.087751 3 6 0 0.343908 0.935315 0.747912 4 6 0 0.552836 -0.179902 1.726371 5 1 0 0.228480 -2.331384 1.875070 6 1 0 0.981269 0.058716 2.693918 7 6 0 -1.528061 -0.417065 -0.176907 8 6 0 -1.065148 0.930819 0.224916 9 1 0 0.669125 1.918403 1.132835 10 1 0 -0.690921 -2.473932 -0.437316 11 6 0 -1.775871 2.054188 0.080572 12 1 0 -1.349924 3.034644 0.177346 13 1 0 -2.736875 2.054034 -0.421741 14 6 0 -2.739364 -0.716481 -0.603184 15 1 0 -3.055369 -1.723890 -0.835181 16 1 0 -3.554424 -0.006509 -0.630266 17 8 0 0.587003 -1.038205 -1.046300 18 16 0 1.357372 0.457891 -0.755040 19 8 0 2.726440 0.256172 -0.301660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6542435 0.9860610 0.8710625 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 351.4204440817 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 -0.027924 -0.001882 0.008840 Ang= -3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.298073639639E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.005517091 0.018324140 -0.001323328 2 6 -0.001873139 0.001391742 0.002542736 3 6 -0.004601526 -0.002862522 0.002541499 4 6 0.007774050 -0.016445343 -0.003343485 5 1 0.000141765 0.002199830 0.001437274 6 1 0.001801194 -0.001693051 0.001260959 7 6 -0.007063314 0.004508854 0.015104372 8 6 -0.000677066 0.003830873 0.000054439 9 1 -0.000446030 0.000167007 0.000103424 10 1 0.000149755 0.000843532 -0.000235730 11 6 0.021097423 -0.001125243 0.008382888 12 1 -0.009130794 0.002470498 -0.004552071 13 1 -0.006816047 0.000720652 -0.003996086 14 6 -0.001840680 -0.011493350 -0.019349302 15 1 0.004392112 -0.000056550 0.000647067 16 1 0.003464015 0.001082817 -0.000472237 17 8 -0.001750639 0.002035866 0.001209586 18 16 0.000988718 -0.004284653 0.000201658 19 8 -0.000092708 0.000384903 -0.000213662 ------------------------------------------------------------------- Cartesian Forces: Max 0.021097423 RMS 0.006418095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022313549 RMS 0.003613836 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 11 10 13 12 15 14 DE= 3.82D-03 DEPred=-9.73D-04 R=-3.93D+00 Trust test=-3.93D+00 RLast= 5.23D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84362. Iteration 1 RMS(Cart)= 0.05232227 RMS(Int)= 0.00548658 Iteration 2 RMS(Cart)= 0.00592587 RMS(Int)= 0.00039316 Iteration 3 RMS(Cart)= 0.00007379 RMS(Int)= 0.00038648 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85431 -0.00118 -0.00134 0.00000 -0.00134 2.85296 R2 2.56834 -0.01953 -0.02550 0.00000 -0.02551 2.54283 R3 2.04240 -0.00165 -0.00279 0.00000 -0.00279 2.03962 R4 2.89292 0.00062 -0.00478 0.00000 -0.00478 2.88815 R5 2.09613 -0.00073 -0.00129 0.00000 -0.00129 2.09484 R6 2.73248 -0.00100 -0.00373 0.00000 -0.00372 2.72876 R7 2.83128 -0.00242 -0.00098 0.00000 -0.00098 2.83029 R8 2.84024 0.00250 0.01118 0.00000 0.01116 2.85140 R9 2.08761 0.00034 0.00294 0.00000 0.00294 2.09054 R10 3.54237 0.00033 -0.01291 0.00000 -0.01290 3.52947 R11 2.04984 -0.00181 -0.00348 0.00000 -0.00348 2.04637 R12 2.79816 0.00282 -0.00187 0.00000 -0.00188 2.79628 R13 2.49173 0.02231 0.02765 0.00000 0.02765 2.51938 R14 2.52681 0.00233 0.00525 0.00000 0.00525 2.53206 R15 2.02835 0.00300 0.00563 0.00000 0.00563 2.03398 R16 2.04915 -0.00067 -0.00243 0.00000 -0.00243 2.04672 R17 2.04279 0.00118 0.00008 0.00000 0.00008 2.04287 R18 2.04328 0.00125 -0.00002 0.00000 -0.00002 2.04326 R19 3.22729 -0.00427 0.01506 0.00000 0.01508 3.24237 R20 2.75187 -0.00014 0.00510 0.00000 0.00510 2.75697 A1 2.00495 0.00285 0.00446 0.00000 0.00448 2.00943 A2 2.07304 -0.00003 0.00353 0.00000 0.00364 2.07668 A3 2.20506 -0.00281 -0.00865 0.00000 -0.00855 2.19651 A4 1.88976 -0.00021 0.00075 0.00000 0.00074 1.89051 A5 1.99899 0.00137 0.00578 0.00000 0.00579 2.00478 A6 1.91614 -0.00187 -0.00931 0.00000 -0.00933 1.90680 A7 2.00392 -0.00148 -0.00998 0.00000 -0.00998 1.99394 A8 1.84078 0.00299 0.01279 0.00000 0.01279 1.85357 A9 1.80488 -0.00073 0.00036 0.00000 0.00037 1.80525 A10 1.93452 0.00020 -0.00546 0.00000 -0.00548 1.92903 A11 1.97555 0.00092 0.00948 0.00000 0.00950 1.98505 A12 1.83241 -0.00165 -0.00942 0.00000 -0.00943 1.82299 A13 1.98220 -0.00091 -0.01654 0.00000 -0.01652 1.96568 A14 1.79990 0.00155 0.02084 0.00000 0.02082 1.82072 A15 1.92501 -0.00013 0.00283 0.00000 0.00283 1.92784 A16 2.02064 0.00208 0.00046 0.00000 0.00048 2.02112 A17 2.19805 -0.00245 -0.00610 0.00000 -0.00598 2.19207 A18 2.06446 0.00037 0.00439 0.00000 0.00451 2.06897 A19 1.95593 -0.00253 -0.00171 0.00000 -0.00172 1.95421 A20 2.13526 0.00084 0.00068 0.00000 0.00073 2.13599 A21 2.19153 0.00170 0.00140 0.00000 0.00145 2.19298 A22 1.97169 -0.00220 -0.00343 0.00000 -0.00339 1.96830 A23 2.13336 0.00101 0.00075 0.00000 0.00090 2.13426 A24 2.17645 0.00130 0.00403 0.00000 0.00417 2.18062 A25 2.14928 0.00236 0.00984 0.00000 0.01206 2.16134 A26 2.11876 0.00401 0.02819 0.00000 0.03042 2.14918 A27 1.97533 -0.00237 -0.00498 0.00000 -0.00275 1.97258 A28 2.15262 0.00083 0.00104 0.00000 0.00151 2.15413 A29 2.15494 0.00085 0.00245 0.00000 0.00293 2.15786 A30 1.96729 -0.00094 0.00341 0.00000 0.00389 1.97118 A31 2.04115 -0.00048 -0.00450 0.00000 -0.00450 2.03665 A32 1.68703 -0.00082 -0.00389 0.00000 -0.00387 1.68316 A33 1.86915 -0.00034 0.00720 0.00000 0.00720 1.87635 A34 1.93460 -0.00057 -0.01711 0.00000 -0.01711 1.91750 D1 -0.91378 -0.00153 -0.00025 0.00000 -0.00024 -0.91403 D2 3.10853 -0.00043 0.00805 0.00000 0.00806 3.11659 D3 1.08750 0.00091 0.01039 0.00000 0.01039 1.09789 D4 2.21142 -0.00068 0.05002 0.00000 0.05001 2.26143 D5 -0.04945 0.00042 0.05833 0.00000 0.05831 0.00885 D6 -2.07049 0.00177 0.06067 0.00000 0.06064 -2.00985 D7 -0.00100 -0.00017 -0.00613 0.00000 -0.00613 -0.00713 D8 3.13193 0.00094 0.05200 0.00000 0.05205 -3.09920 D9 -3.12476 -0.00113 -0.06045 0.00000 -0.06051 3.09792 D10 0.00817 -0.00002 -0.00232 0.00000 -0.00233 0.00585 D11 0.94509 -0.00096 -0.00407 0.00000 -0.00409 0.94099 D12 -2.22766 -0.00049 0.02990 0.00000 0.02989 -2.19777 D13 -3.07997 -0.00047 -0.00356 0.00000 -0.00358 -3.08355 D14 0.03046 0.00000 0.03041 0.00000 0.03041 0.06087 D15 -1.10515 -0.00024 -0.00027 0.00000 -0.00026 -1.10541 D16 2.00528 0.00024 0.03371 0.00000 0.03372 2.03901 D17 -0.91715 0.00151 0.00570 0.00000 0.00570 -0.91146 D18 1.11520 0.00196 0.00885 0.00000 0.00884 1.12404 D19 -3.05772 0.00127 0.00344 0.00000 0.00344 -3.05429 D20 0.89023 0.00083 0.00769 0.00000 0.00766 0.89789 D21 -2.24340 -0.00018 -0.04613 0.00000 -0.04614 -2.28953 D22 3.14076 0.00051 -0.01177 0.00000 -0.01177 3.12898 D23 0.00713 -0.00049 -0.06559 0.00000 -0.06557 -0.05844 D24 -1.04186 -0.00021 -0.00920 0.00000 -0.00919 -1.05105 D25 2.10770 -0.00121 -0.06302 0.00000 -0.06299 2.04471 D26 -0.80633 0.00197 -0.00611 0.00000 -0.00609 -0.81242 D27 2.39492 -0.00007 -0.06780 0.00000 -0.06781 2.32711 D28 -3.05328 0.00130 -0.00083 0.00000 -0.00079 -3.05408 D29 0.14797 -0.00074 -0.06252 0.00000 -0.06251 0.08546 D30 1.14664 0.00095 -0.00866 0.00000 -0.00866 1.13798 D31 -1.93529 -0.00109 -0.07036 0.00000 -0.07038 -2.00567 D32 1.01308 -0.00149 0.01259 0.00000 0.01259 1.02567 D33 -0.98096 -0.00047 0.03070 0.00000 0.03069 -0.95027 D34 -1.01399 -0.00171 0.01385 0.00000 0.01386 -1.00012 D35 -3.00803 -0.00069 0.03196 0.00000 0.03196 -2.97607 D36 -3.13638 -0.00146 0.01978 0.00000 0.01980 -3.11658 D37 1.15277 -0.00044 0.03789 0.00000 0.03790 1.19067 D38 -0.09612 -0.00089 0.00560 0.00000 0.00561 -0.09051 D39 2.98409 0.00119 0.06911 0.00000 0.06912 3.05321 D40 3.07784 -0.00136 -0.02969 0.00000 -0.02969 3.04815 D41 -0.12514 0.00072 0.03382 0.00000 0.03382 -0.09132 D42 0.09722 -0.00386 -0.09947 0.00000 -0.09946 -0.00225 D43 3.09020 0.00266 0.04371 0.00000 0.04371 3.13391 D44 -3.07988 -0.00340 -0.06074 0.00000 -0.06074 -3.14062 D45 -0.08689 0.00312 0.08244 0.00000 0.08243 -0.00446 D46 0.17238 -0.00753 -0.17910 0.00000 -0.17909 -0.00671 D47 2.99396 0.00774 0.12569 0.00000 0.12567 3.11963 D48 -2.90239 -0.00969 -0.24826 0.00000 -0.24824 3.13256 D49 -0.08081 0.00558 0.05653 0.00000 0.05653 -0.02428 D50 -0.07667 0.00053 -0.01090 0.00000 -0.01090 -0.08757 D51 1.86360 -0.00038 -0.00925 0.00000 -0.00926 1.85434 Item Value Threshold Converged? Maximum Force 0.022314 0.000450 NO RMS Force 0.003614 0.000300 NO Maximum Displacement 0.308078 0.001800 NO RMS Displacement 0.055002 0.001200 NO Predicted change in Energy=-2.057239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898853 0.294127 1.297919 2 6 0 -0.447347 0.158887 0.905362 3 6 0 -1.361987 2.630064 1.046109 4 6 0 -2.358102 1.557290 1.362485 5 1 0 -2.463101 -0.596260 1.529784 6 1 0 -3.356761 1.850380 1.661537 7 6 0 -0.224283 0.943090 -0.387347 8 6 0 -0.678635 2.346351 -0.268924 9 1 0 -1.778605 3.653616 1.097109 10 1 0 -0.066973 -0.881985 0.877734 11 6 0 -0.518419 3.286844 -1.209755 12 1 0 -0.863419 4.301294 -1.107959 13 1 0 -0.012882 3.103730 -2.149948 14 6 0 0.316084 0.390376 -1.473592 15 1 0 0.635271 -0.641396 -1.520633 16 1 0 0.476722 0.923879 -2.400231 17 8 0 0.377827 0.791100 1.907619 18 16 0 -0.016991 2.408377 2.322899 19 8 0 -0.649522 2.442427 3.637132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509722 0.000000 3 C 2.410027 2.638767 0.000000 4 C 1.345607 2.411531 1.497726 0.000000 5 H 1.079318 2.241298 3.443191 2.162589 0.000000 6 H 2.163247 3.449296 2.228404 1.082891 2.608071 7 C 2.462815 1.528342 2.488985 2.827072 3.325252 8 C 2.855792 2.493480 1.508898 2.470773 3.883121 9 H 3.367632 3.744616 1.106269 2.191078 4.326337 10 H 2.217111 1.108540 3.746985 3.381467 2.499648 11 C 4.141302 3.776624 2.496376 3.604471 5.134722 12 H 4.787250 4.624513 2.771568 3.983307 5.788153 13 H 4.830998 4.265652 3.501318 4.497635 5.764888 14 C 3.549152 2.509150 3.765769 4.068942 4.209227 15 H 3.904001 2.774521 4.612987 4.701795 4.348217 16 H 4.440299 3.516541 4.262532 4.753469 5.137938 17 O 2.408731 1.443996 2.674124 2.893013 3.184085 18 S 3.010322 2.693479 1.867713 2.669747 3.954786 19 O 3.412907 3.566230 2.693736 2.979384 4.118689 6 7 8 9 10 6 H 0.000000 7 C 3.851431 0.000000 8 C 3.338416 1.479730 0.000000 9 H 2.461872 3.459260 2.187446 0.000000 10 H 4.347743 2.226224 3.480101 4.852781 0.000000 11 C 4.285316 2.501211 1.339911 2.654094 4.684074 12 H 4.460251 3.493610 2.135399 2.473738 5.607467 13 H 5.223010 2.796394 2.134269 3.736781 5.005568 14 C 5.044842 1.333198 2.503303 4.652414 2.700809 15 H 5.680799 2.129264 3.495677 5.579113 2.510616 16 H 5.661444 2.131544 2.810827 4.976882 3.781772 17 O 3.889702 2.377500 2.876153 3.674387 2.014378 18 S 3.450047 3.087956 2.675662 2.481222 3.594090 19 O 3.403328 4.315701 3.907346 3.032082 4.359513 11 12 13 14 15 11 C 0.000000 12 H 1.076335 0.000000 13 H 1.083079 1.800920 0.000000 14 C 3.025811 4.101243 2.815665 0.000000 15 H 4.105937 5.181367 3.852546 1.081040 0.000000 16 H 2.826861 3.856537 2.248134 1.081245 1.802475 17 O 4.092679 4.791228 4.686658 3.405433 3.724410 18 S 3.674613 4.008786 4.526577 4.312379 4.949677 19 O 4.921640 5.100689 5.859431 5.591315 6.145177 16 17 18 19 16 H 0.000000 17 O 4.311030 0.000000 18 S 4.975485 1.715787 0.000000 19 O 6.326465 2.602603 1.458925 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 0.184696 -1.316702 1.366152 2 6 0 -0.388171 -1.456709 -0.023625 3 6 0 0.327740 0.986350 0.670653 4 6 0 0.542511 -0.066929 1.713562 5 1 0 0.303309 -2.200358 1.974438 6 1 0 1.003360 0.219255 2.650776 7 6 0 -1.522711 -0.444641 -0.179722 8 6 0 -1.086007 0.931097 0.146211 9 1 0 0.621428 2.001957 0.996413 10 1 0 -0.658307 -2.491774 -0.314363 11 6 0 -1.840373 2.029432 0.004954 12 1 0 -1.507022 3.021734 0.255376 13 1 0 -2.849268 2.008217 -0.388419 14 6 0 -2.748996 -0.800216 -0.563401 15 1 0 -3.029385 -1.818869 -0.792259 16 1 0 -3.567846 -0.102790 -0.673725 17 8 0 0.617059 -1.087682 -0.992363 18 16 0 1.377562 0.434511 -0.772156 19 8 0 2.736766 0.242728 -0.277942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6724888 0.9761285 0.8612948 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 351.1678135609 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004215 -0.000296 0.001243 Ang= -0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.023706 0.001588 -0.007600 Ang= 2.86 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) = -0.337599602024E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9990 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 -0.000685517 0.003480768 0.000556721 2 6 -0.000300853 -0.000337471 0.000918030 3 6 -0.003120687 0.000270330 -0.002289673 4 6 0.002640896 -0.002145533 0.000362493 5 1 -0.000373760 -0.000001743 -0.000223850 6 1 -0.000149659 -0.000326831 -0.000251118 7 6 0.001471256 -0.001819960 -0.001193898 8 6 -0.000297244 0.006289314 -0.002670995 9 1 -0.000719406 -0.000662686 0.000936681 10 1 -0.000075676 0.000041295 0.000382099 11 6 0.002050346 -0.004561334 0.003024012 12 1 -0.000742752 0.001159742 0.000044140 13 1 -0.001220699 0.000077499 0.000671694 14 6 -0.000389532 -0.000265574 -0.000319858 15 1 0.000210258 -0.000171887 0.000099550 16 1 0.000131558 0.000172384 -0.000059695 17 8 -0.001198881 0.004387466 0.001151124 18 16 0.002238809 -0.006521828 0.001084079 19 8 0.000531543 0.000936047 -0.002221534 ------------------------------------------------------------------- Cartesian Forces: Max 0.006521828 RMS 0.001928744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004948785 RMS 0.000927514 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 13 12 15 14 16 ITU= 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00398 0.00429 0.00445 Eigenvalues --- 0.00723 0.01211 0.01278 0.02920 0.03850 Eigenvalues --- 0.04388 0.04573 0.04838 0.05362 0.07706 Eigenvalues --- 0.08009 0.08364 0.09579 0.10633 0.12108 Eigenvalues --- 0.12159 0.13485 0.14594 0.15952 0.16005 Eigenvalues --- 0.16025 0.16056 0.18271 0.20300 0.24693 Eigenvalues --- 0.24917 0.26720 0.27261 0.28191 0.28623 Eigenvalues --- 0.29605 0.29756 0.31290 0.31455 0.31478 Eigenvalues --- 0.31596 0.34923 0.35561 0.37068 0.37202 Eigenvalues --- 0.37239 0.52152 0.61285 0.71127 0.78440 Eigenvalues --- 0.99627 RFO step: Lambda=-6.19156733D-04 EMin= 2.30162747D-03 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.02366851 RMS(Int)= 0.00095074 Iteration 2 RMS(Cart)= 0.00119018 RMS(Int)= 0.00012541 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00012537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85296 0.00011 0.00000 -0.00074 -0.00076 2.85221 R2 2.54283 -0.00312 0.00000 -0.00375 -0.00377 2.53906 R3 2.03962 0.00015 0.00000 0.00110 0.00110 2.04072 R4 2.88815 0.00086 0.00000 0.00705 0.00704 2.89519 R5 2.09484 -0.00007 0.00000 0.00031 0.00031 2.09515 R6 2.72876 -0.00010 0.00000 0.00076 0.00078 2.72954 R7 2.83029 -0.00124 0.00000 -0.00530 -0.00531 2.82498 R8 2.85140 -0.00044 0.00000 -0.00518 -0.00517 2.84624 R9 2.09054 -0.00030 0.00000 -0.00308 -0.00308 2.08747 R10 3.52947 0.00138 0.00000 0.00679 0.00679 3.53625 R11 2.04637 -0.00002 0.00000 0.00098 0.00098 2.04735 R12 2.79628 0.00209 0.00000 0.01179 0.01179 2.80807 R13 2.51938 0.00032 -0.00001 -0.00505 -0.00506 2.51432 R14 2.53206 -0.00495 0.00000 -0.01453 -0.01454 2.51753 R15 2.03398 0.00134 0.00000 -0.00103 -0.00103 2.03295 R16 2.04672 -0.00117 0.00000 -0.00047 -0.00047 2.04625 R17 2.04287 0.00022 0.00000 0.00062 0.00062 2.04349 R18 2.04326 0.00016 0.00000 0.00067 0.00067 2.04393 R19 3.24237 -0.00474 0.00000 -0.02034 -0.02032 3.22205 R20 2.75697 -0.00221 0.00000 -0.00831 -0.00831 2.74865 A1 2.00943 0.00046 0.00000 0.00018 0.00015 2.00958 A2 2.07668 0.00003 0.00000 -0.00257 -0.00258 2.07410 A3 2.19651 -0.00049 0.00000 0.00275 0.00274 2.19925 A4 1.89051 0.00023 0.00000 0.00134 0.00136 1.89186 A5 2.00478 0.00013 0.00000 -0.00561 -0.00564 1.99915 A6 1.90680 -0.00036 0.00000 0.00691 0.00694 1.91375 A7 1.99394 -0.00012 0.00000 0.00816 0.00816 2.00210 A8 1.85357 0.00017 0.00000 -0.00909 -0.00913 1.84444 A9 1.80525 -0.00009 0.00000 -0.00213 -0.00209 1.80316 A10 1.92903 0.00092 0.00000 0.00831 0.00835 1.93738 A11 1.98505 -0.00025 0.00000 -0.01018 -0.01029 1.97476 A12 1.82299 -0.00067 0.00000 0.00386 0.00385 1.82684 A13 1.96568 0.00003 0.00000 0.01707 0.01704 1.98272 A14 1.82072 -0.00071 0.00000 -0.01927 -0.01925 1.80147 A15 1.92784 0.00060 0.00000 -0.00181 -0.00171 1.92612 A16 2.02112 0.00037 0.00000 0.00343 0.00338 2.02450 A17 2.19207 -0.00054 0.00000 0.00053 0.00048 2.19255 A18 2.06897 0.00017 0.00000 -0.00318 -0.00324 2.06574 A19 1.95421 -0.00100 0.00000 -0.00268 -0.00270 1.95151 A20 2.13599 0.00040 0.00000 0.00031 0.00028 2.13627 A21 2.19298 0.00060 0.00000 0.00233 0.00230 2.19528 A22 1.96830 -0.00041 0.00000 -0.00113 -0.00119 1.96711 A23 2.13426 0.00014 0.00000 0.00141 0.00127 2.13553 A24 2.18062 0.00028 0.00000 -0.00022 -0.00037 2.18026 A25 2.16134 -0.00014 0.00000 0.00138 0.00069 2.16203 A26 2.14918 0.00016 0.00000 -0.01418 -0.01487 2.13430 A27 1.97258 -0.00002 0.00000 0.01365 0.01296 1.98554 A28 2.15413 -0.00003 0.00000 0.00036 0.00034 2.15447 A29 2.15786 -0.00005 0.00000 -0.00035 -0.00038 2.15749 A30 1.97118 0.00008 0.00000 0.00005 0.00002 1.97120 A31 2.03665 0.00022 0.00000 -0.00106 -0.00111 2.03554 A32 1.68316 0.00066 0.00000 0.00743 0.00736 1.69052 A33 1.87635 -0.00111 0.00000 -0.00937 -0.00938 1.86697 A34 1.91750 0.00007 0.00000 0.00894 0.00896 1.92645 D1 -0.91403 -0.00029 0.00000 -0.00272 -0.00271 -0.91674 D2 3.11659 -0.00043 0.00000 -0.01049 -0.01048 3.10611 D3 1.09789 -0.00015 0.00000 -0.00910 -0.00911 1.08877 D4 2.26143 -0.00010 -0.00001 -0.01386 -0.01386 2.24756 D5 0.00885 -0.00024 -0.00001 -0.02163 -0.02163 -0.01278 D6 -2.00985 0.00004 -0.00001 -0.02023 -0.02027 -2.03011 D7 -0.00713 0.00031 0.00000 0.00933 0.00929 0.00216 D8 -3.09920 0.00033 -0.00001 -0.00944 -0.00951 -3.10872 D9 3.09792 0.00012 0.00001 0.02122 0.02124 3.11917 D10 0.00585 0.00014 0.00000 0.00245 0.00244 0.00828 D11 0.94099 -0.00045 0.00000 -0.00181 -0.00176 0.93924 D12 -2.19777 -0.00038 -0.00001 0.01174 0.01174 -2.18604 D13 -3.08355 -0.00017 0.00000 -0.00177 -0.00170 -3.08525 D14 0.06087 -0.00010 -0.00001 0.01179 0.01179 0.07266 D15 -1.10541 -0.00023 0.00000 -0.00578 -0.00574 -1.11115 D16 2.03901 -0.00016 -0.00001 0.00777 0.00775 2.04676 D17 -0.91146 0.00030 0.00000 -0.00349 -0.00347 -0.91492 D18 1.12404 0.00048 0.00000 -0.00335 -0.00335 1.12069 D19 -3.05429 0.00038 0.00000 0.00080 0.00082 -3.05346 D20 0.89789 -0.00006 0.00000 -0.00939 -0.00938 0.88851 D21 -2.28953 -0.00011 0.00001 0.00807 0.00809 -2.28145 D22 3.12898 0.00055 0.00000 0.01262 0.01256 3.14154 D23 -0.05844 0.00051 0.00001 0.03009 0.03002 -0.02842 D24 -1.05105 0.00070 0.00000 0.00727 0.00727 -1.04377 D25 2.04471 0.00066 0.00001 0.02474 0.02474 2.06945 D26 -0.81242 0.00055 0.00000 0.00839 0.00840 -0.80402 D27 2.32711 0.00045 0.00001 0.03526 0.03531 2.36242 D28 -3.05408 0.00010 0.00000 0.00145 0.00128 -3.05280 D29 0.08546 0.00001 0.00001 0.02832 0.02819 0.11365 D30 1.13798 -0.00019 0.00000 0.00661 0.00654 1.14452 D31 -2.00567 -0.00028 0.00001 0.03348 0.03346 -1.97222 D32 1.02567 -0.00049 0.00000 -0.01405 -0.01410 1.01158 D33 -0.95027 -0.00054 -0.00001 -0.02420 -0.02417 -0.97444 D34 -1.00012 -0.00095 0.00000 -0.01694 -0.01700 -1.01712 D35 -2.97607 -0.00100 -0.00001 -0.02708 -0.02707 -3.00314 D36 -3.11658 -0.00088 0.00000 -0.02490 -0.02502 -3.14159 D37 1.19067 -0.00093 -0.00001 -0.03504 -0.03509 1.15558 D38 -0.09051 -0.00029 0.00000 -0.00306 -0.00311 -0.09362 D39 3.05321 -0.00019 -0.00001 -0.03077 -0.03084 3.02237 D40 3.04815 -0.00037 0.00001 -0.01715 -0.01716 3.03099 D41 -0.09132 -0.00027 -0.00001 -0.04486 -0.04489 -0.13621 D42 -0.00225 -0.00019 0.00002 -0.01776 -0.01773 -0.01998 D43 3.13391 0.00008 -0.00001 -0.00294 -0.00294 3.13097 D44 -3.14062 -0.00011 0.00001 -0.00228 -0.00228 3.14029 D45 -0.00446 0.00017 -0.00002 0.01254 0.01251 0.00805 D46 -0.00671 -0.00023 0.00003 0.03530 0.03533 0.02862 D47 3.11963 0.00071 -0.00002 0.10914 0.10907 -3.05448 D48 3.13256 -0.00034 0.00005 0.06552 0.06561 -3.08501 D49 -0.02428 0.00060 -0.00001 0.13936 0.13935 0.11507 D50 -0.08757 0.00037 0.00000 0.01149 0.01147 -0.07610 D51 1.85434 -0.00054 0.00000 0.00677 0.00678 1.86112 Item Value Threshold Converged? Maximum Force 0.004949 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.129323 0.001800 NO RMS Displacement 0.023775 0.001200 NO Predicted change in Energy=-3.280134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899941 0.289464 1.296590 2 6 0 -0.447168 0.158829 0.908727 3 6 0 -1.376951 2.626375 1.039457 4 6 0 -2.362348 1.549326 1.361536 5 1 0 -2.463332 -0.605634 1.514706 6 1 0 -3.365655 1.839219 1.649835 7 6 0 -0.220280 0.943787 -0.387265 8 6 0 -0.684192 2.350535 -0.269179 9 1 0 -1.806155 3.641964 1.107195 10 1 0 -0.066650 -0.882406 0.892613 11 6 0 -0.495967 3.295385 -1.189308 12 1 0 -0.794984 4.321303 -1.065183 13 1 0 -0.069356 3.079739 -2.160916 14 6 0 0.312980 0.389024 -1.472696 15 1 0 0.639501 -0.640946 -1.516358 16 1 0 0.473127 0.921750 -2.400279 17 8 0 0.380707 0.800148 1.903538 18 16 0 -0.010981 2.411455 2.300295 19 8 0 -0.632332 2.472873 3.613991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509323 0.000000 3 C 2.408483 2.640146 0.000000 4 C 1.343611 2.409655 1.494917 0.000000 5 H 1.079900 2.239762 3.442669 2.162756 0.000000 6 H 2.162138 3.448264 2.224213 1.083411 2.609551 7 C 2.466733 1.532068 2.490888 2.830802 3.324076 8 C 2.859666 2.499444 1.506163 2.473332 3.884137 9 H 3.359155 3.744124 1.104639 2.180177 4.317411 10 H 2.213015 1.108704 3.748333 3.376899 2.491523 11 C 4.145647 3.773872 2.488192 3.610942 5.138109 12 H 4.801523 4.619901 2.764231 4.003679 5.806369 13 H 4.805313 4.254077 3.486794 4.472991 5.729162 14 C 3.546248 2.510376 3.764640 4.066516 4.197835 15 H 3.902193 2.775163 4.612337 4.700071 4.337761 16 H 4.438253 3.518312 4.261492 4.752371 5.126676 17 O 2.414651 1.444408 2.677891 2.894717 3.196244 18 S 3.013045 2.683476 1.871304 2.674596 3.966612 19 O 3.427018 3.564763 2.684445 2.986544 4.151718 6 7 8 9 10 6 H 0.000000 7 C 3.852916 0.000000 8 C 3.336810 1.485968 0.000000 9 H 2.444666 3.468223 2.195676 0.000000 10 H 4.343279 2.235324 3.490420 4.851995 0.000000 11 C 4.291417 2.499858 1.332219 2.666577 4.687499 12 H 4.487807 3.492488 2.128338 2.490621 5.607319 13 H 5.189057 2.780452 2.118593 3.743410 5.002264 14 C 5.038414 1.330521 2.508053 4.661351 2.712073 15 H 5.676026 2.127311 3.500939 5.586375 2.521923 16 H 5.655212 2.129208 2.814677 4.989696 3.793347 17 O 3.896058 2.372677 2.873745 3.673207 2.013228 18 S 3.464736 3.069338 2.656901 2.481994 3.582484 19 O 3.424979 4.303247 3.885442 3.004773 4.357039 11 12 13 14 15 11 C 0.000000 12 H 1.075791 0.000000 13 H 1.082831 1.807940 0.000000 14 C 3.030121 4.105663 2.803530 0.000000 15 H 4.109860 5.185095 3.842061 1.081369 0.000000 16 H 2.835443 3.866205 2.237967 1.081599 1.803058 17 O 4.069454 4.753323 4.681761 3.401847 3.720136 18 S 3.632337 3.948243 4.511366 4.293092 4.930225 19 O 4.875120 5.033668 5.833934 5.577671 6.134648 16 17 18 19 16 H 0.000000 17 O 4.306527 0.000000 18 S 4.954693 1.705036 0.000000 19 O 6.308682 2.598058 1.454526 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 0.174392 -1.347592 1.349636 2 6 0 -0.394312 -1.457452 -0.044122 3 6 0 0.336202 0.966957 0.703516 4 6 0 0.544222 -0.109912 1.719320 5 1 0 0.270034 -2.243287 1.945260 6 1 0 0.997132 0.156845 2.666681 7 6 0 -1.522543 -0.431024 -0.188246 8 6 0 -1.071218 0.939229 0.167860 9 1 0 0.655706 1.963908 1.055984 10 1 0 -0.663236 -2.488083 -0.351862 11 6 0 -1.797153 2.045528 0.013172 12 1 0 -1.435500 3.035241 0.229971 13 1 0 -2.834327 2.018132 -0.296736 14 6 0 -2.750964 -0.770790 -0.570121 15 1 0 -3.038282 -1.782359 -0.822186 16 1 0 -3.564090 -0.064477 -0.669140 17 8 0 0.608792 -1.073063 -1.009701 18 16 0 1.364276 0.436105 -0.767211 19 8 0 2.725257 0.250154 -0.288884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644112 0.9830699 0.8673798 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 351.4256893247 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007933 -0.000782 0.003619 Ang= -1.00 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) = -0.336083024847E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9990 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 0.000555740 0.001203795 0.000132108 2 6 0.000585578 0.000127581 -0.000837000 3 6 -0.000535177 0.000228526 0.000631659 4 6 0.000581850 -0.001038772 -0.000847554 5 1 -0.000217590 0.000314752 0.000292891 6 1 -0.000065001 -0.000490609 0.000270335 7 6 -0.004507359 -0.000392783 0.001824823 8 6 0.001048745 -0.003043053 0.004210205 9 1 -0.000156206 0.000391211 -0.000164418 10 1 0.000182909 0.000368272 -0.000447919 11 6 -0.001569687 -0.000617073 -0.005857220 12 1 -0.000766456 0.001710864 -0.000663341 13 1 0.002485668 0.002330382 0.000887822 14 6 0.001773814 -0.000833631 -0.002163518 15 1 0.000003750 -0.000160157 -0.000046846 16 1 -0.000051432 -0.000021764 -0.000165380 17 8 -0.001284812 0.001685077 0.000759127 18 16 0.002741210 -0.002625590 0.000176240 19 8 -0.000805544 0.000862972 0.002007986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857220 RMS 0.001598985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006340039 RMS 0.000983233 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 15 14 16 17 DE= 1.52D-04 DEPred=-3.28D-04 R=-4.62D-01 Trust test=-4.62D-01 RLast= 2.34D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.00230 0.00346 0.00427 0.00444 0.00629 Eigenvalues --- 0.00766 0.01184 0.01320 0.02750 0.04350 Eigenvalues --- 0.04473 0.04588 0.04814 0.05346 0.07740 Eigenvalues --- 0.07928 0.08343 0.10577 0.10898 0.12145 Eigenvalues --- 0.12328 0.13172 0.14665 0.15962 0.16005 Eigenvalues --- 0.16023 0.16077 0.18220 0.20298 0.24160 Eigenvalues --- 0.24911 0.26110 0.27288 0.28081 0.28522 Eigenvalues --- 0.29638 0.29751 0.31300 0.31460 0.31485 Eigenvalues --- 0.31599 0.35072 0.35130 0.37052 0.37156 Eigenvalues --- 0.37235 0.50922 0.57538 0.75728 0.78216 Eigenvalues --- 0.99876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.25163726D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39891 0.60109 Iteration 1 RMS(Cart)= 0.04339886 RMS(Int)= 0.00345668 Iteration 2 RMS(Cart)= 0.00357694 RMS(Int)= 0.00005048 Iteration 3 RMS(Cart)= 0.00001903 RMS(Int)= 0.00004750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 -0.00057 0.00045 -0.00268 -0.00221 2.84999 R2 2.53906 -0.00146 0.00227 -0.01516 -0.01288 2.52618 R3 2.04072 -0.00009 -0.00066 0.00077 0.00011 2.04083 R4 2.89519 -0.00062 -0.00423 0.00850 0.00428 2.89947 R5 2.09515 -0.00028 -0.00019 -0.00040 -0.00058 2.09456 R6 2.72954 0.00040 -0.00047 -0.00042 -0.00089 2.72864 R7 2.82498 -0.00013 0.00319 -0.00857 -0.00538 2.81961 R8 2.84624 0.00145 0.00311 -0.00163 0.00146 2.84770 R9 2.08747 0.00041 0.00185 -0.00337 -0.00152 2.08595 R10 3.53625 0.00233 -0.00408 0.00979 0.00571 3.54196 R11 2.04735 0.00000 -0.00059 0.00031 -0.00028 2.04707 R12 2.80807 -0.00004 -0.00709 0.01849 0.01140 2.81947 R13 2.51432 0.00305 0.00304 -0.00618 -0.00314 2.51118 R14 2.51753 0.00634 0.00874 -0.01443 -0.00570 2.51183 R15 2.03295 0.00177 0.00062 0.00329 0.00391 2.03686 R16 2.04625 -0.00028 0.00028 -0.00235 -0.00207 2.04418 R17 2.04349 0.00016 -0.00037 0.00101 0.00064 2.04413 R18 2.04393 0.00012 -0.00040 0.00099 0.00058 2.04451 R19 3.22205 -0.00144 0.01221 -0.02582 -0.01361 3.20844 R20 2.74865 0.00219 0.00500 -0.00993 -0.00493 2.74372 A1 2.00958 0.00036 -0.00009 0.00182 0.00173 2.01131 A2 2.07410 0.00024 0.00155 -0.00172 -0.00025 2.07385 A3 2.19925 -0.00060 -0.00165 0.00049 -0.00123 2.19802 A4 1.89186 -0.00003 -0.00082 0.00133 0.00049 1.89236 A5 1.99915 0.00035 0.00339 -0.00476 -0.00137 1.99777 A6 1.91375 -0.00083 -0.00417 0.00399 -0.00018 1.91357 A7 2.00210 -0.00049 -0.00490 0.00816 0.00326 2.00536 A8 1.84444 0.00093 0.00549 -0.00555 -0.00005 1.84439 A9 1.80316 0.00008 0.00126 -0.00356 -0.00232 1.80084 A10 1.93738 -0.00031 -0.00502 0.01151 0.00648 1.94386 A11 1.97476 0.00035 0.00618 -0.01204 -0.00586 1.96890 A12 1.82684 -0.00051 -0.00231 0.00143 -0.00087 1.82596 A13 1.98272 -0.00021 -0.01024 0.02098 0.01076 1.99347 A14 1.80147 0.00068 0.01157 -0.02355 -0.01200 1.78947 A15 1.92612 0.00000 0.00103 -0.00116 -0.00015 1.92597 A16 2.02450 0.00004 -0.00203 0.00643 0.00442 2.02892 A17 2.19255 -0.00055 -0.00029 -0.00308 -0.00340 2.18916 A18 2.06574 0.00051 0.00194 -0.00261 -0.00070 2.06504 A19 1.95151 0.00010 0.00162 -0.00400 -0.00240 1.94910 A20 2.13627 0.00006 -0.00017 0.00007 -0.00010 2.13617 A21 2.19528 -0.00016 -0.00138 0.00400 0.00262 2.19790 A22 1.96711 -0.00049 0.00072 -0.00433 -0.00361 1.96349 A23 2.13553 0.00060 -0.00076 0.00303 0.00234 2.13787 A24 2.18026 -0.00011 0.00022 0.00069 0.00099 2.18124 A25 2.16203 -0.00027 -0.00042 0.00440 0.00423 2.16626 A26 2.13430 0.00205 0.00894 -0.01350 -0.00432 2.12998 A27 1.98554 -0.00168 -0.00779 0.00877 0.00123 1.98677 A28 2.15447 -0.00001 -0.00020 0.00011 -0.00016 2.15431 A29 2.15749 0.00007 0.00023 -0.00057 -0.00040 2.15708 A30 1.97120 -0.00006 -0.00001 0.00058 0.00050 1.97170 A31 2.03554 0.00091 0.00067 -0.00175 -0.00107 2.03447 A32 1.69052 -0.00078 -0.00442 0.00882 0.00440 1.69493 A33 1.86697 0.00014 0.00564 -0.01266 -0.00702 1.85995 A34 1.92645 0.00080 -0.00538 0.01359 0.00822 1.93467 D1 -0.91674 -0.00026 0.00163 -0.00042 0.00122 -0.91552 D2 3.10611 0.00015 0.00630 -0.00887 -0.00256 3.10355 D3 1.08877 0.00039 0.00548 -0.00417 0.00133 1.09010 D4 2.24756 -0.00030 0.00833 -0.02689 -0.01857 2.22900 D5 -0.01278 0.00011 0.01300 -0.03533 -0.02234 -0.03511 D6 -2.03011 0.00036 0.01218 -0.03063 -0.01845 -2.04856 D7 0.00216 -0.00026 -0.00559 0.00453 -0.00107 0.00109 D8 -3.10872 -0.00008 0.00572 -0.02442 -0.01868 -3.12739 D9 3.11917 -0.00021 -0.01277 0.03315 0.02035 3.13952 D10 0.00828 -0.00003 -0.00147 0.00421 0.00275 0.01103 D11 0.93924 0.00020 0.00106 0.00347 0.00452 0.94376 D12 -2.18604 -0.00018 -0.00705 -0.00058 -0.00760 -2.19364 D13 -3.08525 0.00026 0.00102 0.00473 0.00572 -3.07953 D14 0.07266 -0.00013 -0.00709 0.00068 -0.00640 0.06626 D15 -1.11115 0.00069 0.00345 0.00108 0.00452 -1.10663 D16 2.04676 0.00030 -0.00466 -0.00297 -0.00761 2.03915 D17 -0.91492 -0.00013 0.00208 -0.00409 -0.00202 -0.91695 D18 1.12069 -0.00006 0.00201 -0.00357 -0.00156 1.11913 D19 -3.05346 -0.00016 -0.00050 0.00152 0.00101 -3.05245 D20 0.88851 0.00023 0.00564 -0.00916 -0.00356 0.88495 D21 -2.28145 0.00004 -0.00486 0.01755 0.01267 -2.26877 D22 3.14154 -0.00003 -0.00755 0.01948 0.01193 -3.12971 D23 -0.02842 -0.00021 -0.01805 0.04619 0.02817 -0.00025 D24 -1.04377 -0.00016 -0.00437 0.01236 0.00798 -1.03579 D25 2.06945 -0.00035 -0.01487 0.03907 0.02422 2.09367 D26 -0.80402 0.00012 -0.00505 0.02002 0.01497 -0.78905 D27 2.36242 0.00007 -0.02123 0.04609 0.02487 2.38729 D28 -3.05280 0.00008 -0.00077 0.00889 0.00815 -3.04465 D29 0.11365 0.00003 -0.01695 0.03497 0.01805 0.13169 D30 1.14452 -0.00025 -0.00393 0.01439 0.01047 1.15500 D31 -1.97222 -0.00030 -0.02011 0.04047 0.02037 -1.95185 D32 1.01158 0.00005 0.00847 -0.01752 -0.00902 1.00256 D33 -0.97444 -0.00055 0.01453 -0.03223 -0.01769 -0.99213 D34 -1.01712 0.00031 0.01022 -0.02120 -0.01097 -1.02810 D35 -3.00314 -0.00029 0.01627 -0.03591 -0.01964 -3.02278 D36 -3.14159 0.00016 0.01504 -0.03169 -0.01662 3.12497 D37 1.15558 -0.00044 0.02109 -0.04639 -0.02529 1.13029 D38 -0.09362 -0.00018 0.00187 -0.01520 -0.01331 -0.10693 D39 3.02237 -0.00012 0.01854 -0.04203 -0.02348 2.99889 D40 3.03099 0.00022 0.01031 -0.01104 -0.00070 3.03029 D41 -0.13621 0.00029 0.02698 -0.03787 -0.01087 -0.14707 D42 -0.01998 0.00027 0.01066 0.00053 0.01120 -0.00878 D43 3.13097 0.00013 0.00177 -0.01543 -0.01366 3.11731 D44 3.14029 -0.00017 0.00137 -0.00402 -0.00266 3.13763 D45 0.00805 -0.00031 -0.00752 -0.01999 -0.02752 -0.01946 D46 0.02862 -0.00043 -0.02124 -0.13856 -0.15981 -0.13119 D47 -3.05448 -0.00261 -0.06556 -0.13150 -0.19707 3.03163 D48 -3.08501 -0.00048 -0.03944 -0.10915 -0.14859 3.04959 D49 0.11507 -0.00266 -0.08377 -0.10210 -0.18585 -0.07078 D50 -0.07610 0.00010 -0.00690 0.01285 0.00596 -0.07013 D51 1.86112 0.00013 -0.00408 0.00653 0.00245 1.86358 Item Value Threshold Converged? Maximum Force 0.006340 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.311328 0.001800 NO RMS Displacement 0.043418 0.001200 NO Predicted change in Energy=-5.715956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897904 0.290911 1.307189 2 6 0 -0.449578 0.158679 0.907958 3 6 0 -1.385205 2.623779 1.038019 4 6 0 -2.359696 1.543827 1.370208 5 1 0 -2.464143 -0.604577 1.516434 6 1 0 -3.366552 1.828634 1.650541 7 6 0 -0.232397 0.939729 -0.394719 8 6 0 -0.691937 2.353924 -0.272485 9 1 0 -1.822008 3.634230 1.119545 10 1 0 -0.069802 -0.882561 0.896610 11 6 0 -0.489352 3.302201 -1.181615 12 1 0 -0.896675 4.298074 -1.117539 13 1 0 0.095392 3.125722 -2.074408 14 6 0 0.299106 0.383410 -1.478180 15 1 0 0.622462 -0.647949 -1.520951 16 1 0 0.440957 0.909474 -2.412878 17 8 0 0.386228 0.803265 1.893293 18 16 0 0.000080 2.410168 2.282385 19 8 0 -0.608951 2.491251 3.597893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508151 0.000000 3 C 2.403661 2.639892 0.000000 4 C 1.336795 2.404342 1.492072 0.000000 5 H 1.079958 2.238588 3.437336 2.155907 0.000000 6 H 2.153928 3.442225 2.221075 1.083263 2.598623 7 C 2.468070 1.534332 2.493537 2.829365 3.319349 8 C 2.864568 2.504253 1.506938 2.477119 3.885058 9 H 3.349440 3.742698 1.103836 2.172953 4.305502 10 H 2.210785 1.108395 3.747627 3.369758 2.488840 11 C 4.152833 3.774867 2.487887 3.619650 5.142196 12 H 4.789480 4.630024 2.772788 3.989385 5.781934 13 H 4.841960 4.242033 3.483003 4.516108 5.775855 14 C 3.548759 2.510913 3.766618 4.065601 4.192776 15 H 3.902830 2.774801 4.613379 4.696377 4.330672 16 H 4.437543 3.519190 4.264082 4.749506 5.115804 17 O 2.413149 1.443935 2.680250 2.891738 3.201353 18 S 3.007424 2.675900 1.874325 2.674165 3.968346 19 O 3.427860 3.563993 2.678263 2.987524 4.166338 6 7 8 9 10 6 H 0.000000 7 C 3.846579 0.000000 8 C 3.335794 1.492001 0.000000 9 H 2.434697 3.475657 2.203177 0.000000 10 H 4.334461 2.239355 3.496952 4.849879 0.000000 11 C 4.297765 2.503298 1.329205 2.679842 4.691191 12 H 4.456534 3.498887 2.129730 2.510274 5.619563 13 H 5.248118 2.776214 2.112460 3.759832 4.992051 14 C 5.031363 1.328861 2.513721 4.670667 2.716321 15 H 5.666044 2.126007 3.506787 5.593274 2.525643 16 H 5.643877 2.127742 2.819782 5.002331 3.798022 17 O 3.897905 2.374093 2.873600 3.672786 2.010809 18 S 3.474424 3.063189 2.647530 2.484056 3.573139 19 O 3.440291 4.299996 3.873703 2.986656 4.355482 11 12 13 14 15 11 C 0.000000 12 H 1.077859 0.000000 13 H 1.081735 1.809476 0.000000 14 C 3.037920 4.109081 2.813763 0.000000 15 H 4.117641 5.189765 3.850287 1.081707 0.000000 16 H 2.847214 3.866493 2.268421 1.081909 1.803897 17 O 4.057878 4.787968 4.606630 3.398631 3.717377 18 S 3.610341 3.990971 4.416192 4.282407 4.919838 19 O 4.849292 5.057934 5.750969 5.570824 6.129725 16 17 18 19 16 H 0.000000 17 O 4.307828 0.000000 18 S 4.948934 1.697833 0.000000 19 O 6.303467 2.597179 1.451914 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 0.179955 -1.364677 1.335210 2 6 0 -0.396575 -1.457097 -0.055326 3 6 0 0.342220 0.954399 0.724355 4 6 0 0.550927 -0.138806 1.718148 5 1 0 0.261748 -2.265111 1.925835 6 1 0 0.994206 0.113289 2.673873 7 6 0 -1.526125 -0.426376 -0.181448 8 6 0 -1.064585 0.944492 0.184294 9 1 0 0.678411 1.938671 1.093999 10 1 0 -0.664545 -2.484384 -0.373779 11 6 0 -1.775437 2.056047 0.023298 12 1 0 -1.462497 3.028793 0.366247 13 1 0 -2.744830 2.052807 -0.456721 14 6 0 -2.753269 -0.758737 -0.568134 15 1 0 -3.043473 -1.767894 -0.827892 16 1 0 -3.569272 -0.052278 -0.642843 17 8 0 0.601240 -1.062601 -1.021600 18 16 0 1.353777 0.437836 -0.766620 19 8 0 2.717153 0.259507 -0.300295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586448 0.9871920 0.8706894 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 351.5632889908 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005035 -0.001205 0.001481 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) = -0.333623969627E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9990 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 0.002477902 -0.006983798 -0.001498362 2 6 0.001217686 -0.000284101 -0.001894984 3 6 -0.001315582 -0.000154314 -0.001187740 4 6 -0.004099439 0.005548414 -0.000897700 5 1 -0.000010513 -0.000171891 0.000972359 6 1 -0.000486932 -0.000036540 0.001035185 7 6 -0.002376870 0.003846332 0.006626882 8 6 -0.000148327 -0.008427301 0.007172968 9 1 0.000408989 0.000960680 -0.000872281 10 1 0.000294141 0.000212275 -0.000950540 11 6 0.001566614 0.002636091 -0.006981993 12 1 0.001811713 0.001450710 0.000740727 13 1 -0.001562548 0.001468537 -0.002005086 14 6 0.000442676 -0.001593055 -0.004137324 15 1 0.000119352 -0.000013768 -0.000068914 16 1 0.000681430 0.000103928 0.000093166 17 8 -0.000651131 0.000297327 0.000344925 18 16 0.003225656 0.000340285 -0.000869423 19 8 -0.001594817 0.000800189 0.004378135 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427301 RMS 0.002756865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009880229 RMS 0.001569346 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 11 10 13 12 15 14 17 18 16 DE= 3.98D-04 DEPred=-5.72D-04 R=-6.96D-01 Trust test=-6.96D-01 RLast= 2.86D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66063. Iteration 1 RMS(Cart)= 0.02334427 RMS(Int)= 0.00050945 Iteration 2 RMS(Cart)= 0.00061066 RMS(Int)= 0.00002777 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84999 -0.00018 0.00196 0.00000 0.00197 2.85196 R2 2.52618 0.00646 0.01100 0.00000 0.01101 2.53719 R3 2.04083 0.00034 -0.00080 0.00000 -0.00080 2.04003 R4 2.89947 -0.00137 -0.00748 0.00000 -0.00747 2.89200 R5 2.09456 -0.00009 0.00018 0.00000 0.00018 2.09474 R6 2.72864 0.00120 0.00008 0.00000 0.00006 2.72870 R7 2.81961 0.00169 0.00706 0.00000 0.00706 2.82667 R8 2.84770 0.00077 0.00245 0.00000 0.00244 2.85014 R9 2.08595 0.00065 0.00304 0.00000 0.00304 2.08898 R10 3.54196 0.00276 -0.00825 0.00000 -0.00825 3.53371 R11 2.04707 0.00071 -0.00046 0.00000 -0.00046 2.04661 R12 2.81947 -0.00239 -0.01532 0.00000 -0.01531 2.80416 R13 2.51118 0.00448 0.00541 0.00000 0.00541 2.51660 R14 2.51183 0.00988 0.01337 0.00000 0.01337 2.52520 R15 2.03686 0.00070 -0.00190 0.00000 -0.00190 2.03496 R16 2.04418 0.00057 0.00168 0.00000 0.00168 2.04586 R17 2.04413 0.00005 -0.00083 0.00000 -0.00083 2.04330 R18 2.04451 0.00006 -0.00083 0.00000 -0.00083 2.04368 R19 3.20844 0.00117 0.02241 0.00000 0.02240 3.23084 R20 2.74372 0.00468 0.00875 0.00000 0.00875 2.75247 A1 2.01131 -0.00069 -0.00124 0.00000 -0.00122 2.01008 A2 2.07385 0.00045 0.00187 0.00000 0.00191 2.07577 A3 2.19802 0.00024 -0.00100 0.00000 -0.00095 2.19707 A4 1.89236 0.00007 -0.00122 0.00000 -0.00123 1.89113 A5 1.99777 -0.00018 0.00463 0.00000 0.00465 2.00242 A6 1.91357 -0.00014 -0.00447 0.00000 -0.00449 1.90908 A7 2.00536 -0.00011 -0.00755 0.00000 -0.00755 1.99781 A8 1.84439 -0.00014 0.00607 0.00000 0.00609 1.85048 A9 1.80084 0.00051 0.00291 0.00000 0.00290 1.80374 A10 1.94386 -0.00058 -0.00979 0.00000 -0.00980 1.93405 A11 1.96890 0.00019 0.01067 0.00000 0.01074 1.97964 A12 1.82596 0.00040 -0.00197 0.00000 -0.00197 1.82400 A13 1.99347 -0.00001 -0.01836 0.00000 -0.01834 1.97513 A14 1.78947 0.00027 0.02065 0.00000 0.02064 1.81010 A15 1.92597 -0.00022 0.00123 0.00000 0.00117 1.92715 A16 2.02892 -0.00119 -0.00515 0.00000 -0.00514 2.02379 A17 2.18916 0.00032 0.00193 0.00000 0.00198 2.19113 A18 2.06504 0.00087 0.00260 0.00000 0.00265 2.06769 A19 1.94910 0.00132 0.00337 0.00000 0.00339 1.95249 A20 2.13617 0.00005 -0.00012 0.00000 -0.00013 2.13605 A21 2.19790 -0.00137 -0.00325 0.00000 -0.00326 2.19464 A22 1.96349 0.00053 0.00317 0.00000 0.00321 1.96671 A23 2.13787 0.00050 -0.00239 0.00000 -0.00233 2.13554 A24 2.18124 -0.00104 -0.00041 0.00000 -0.00036 2.18089 A25 2.16626 -0.00083 -0.00325 0.00000 -0.00321 2.16305 A26 2.12998 0.00268 0.01268 0.00000 0.01272 2.14270 A27 1.98677 -0.00185 -0.00937 0.00000 -0.00934 1.97743 A28 2.15431 0.00004 -0.00012 0.00000 -0.00011 2.15420 A29 2.15708 0.00013 0.00052 0.00000 0.00052 2.15760 A30 1.97170 -0.00016 -0.00035 0.00000 -0.00034 1.97136 A31 2.03447 0.00137 0.00144 0.00000 0.00146 2.03593 A32 1.69493 -0.00110 -0.00777 0.00000 -0.00773 1.68720 A33 1.85995 0.00070 0.01084 0.00000 0.01084 1.87079 A34 1.93467 0.00133 -0.01135 0.00000 -0.01136 1.92331 D1 -0.91552 0.00034 0.00099 0.00000 0.00098 -0.91454 D2 3.10355 0.00058 0.00861 0.00000 0.00860 3.11215 D3 1.09010 0.00014 0.00514 0.00000 0.00515 1.09525 D4 2.22900 0.00037 0.02142 0.00000 0.02142 2.25042 D5 -0.03511 0.00061 0.02905 0.00000 0.02904 -0.00607 D6 -2.04856 0.00016 0.02558 0.00000 0.02559 -2.02297 D7 0.00109 -0.00031 -0.00543 0.00000 -0.00540 -0.00431 D8 -3.12739 -0.00011 0.01862 0.00000 0.01866 -3.10874 D9 3.13952 -0.00034 -0.02748 0.00000 -0.02748 3.11204 D10 0.01103 -0.00014 -0.00343 0.00000 -0.00342 0.00761 D11 0.94376 0.00092 -0.00183 0.00000 -0.00186 0.94190 D12 -2.19364 0.00056 -0.00273 0.00000 -0.00274 -2.19638 D13 -3.07953 0.00064 -0.00266 0.00000 -0.00269 -3.08222 D14 0.06626 0.00028 -0.00356 0.00000 -0.00357 0.06269 D15 -1.10663 0.00112 0.00081 0.00000 0.00079 -1.10585 D16 2.03915 0.00076 -0.00010 0.00000 -0.00010 2.03906 D17 -0.91695 -0.00090 0.00363 0.00000 0.00362 -0.91333 D18 1.11913 -0.00096 0.00324 0.00000 0.00324 1.12237 D19 -3.05245 -0.00091 -0.00121 0.00000 -0.00123 -3.05368 D20 0.88495 -0.00021 0.00855 0.00000 0.00855 0.89351 D21 -2.26877 -0.00040 -0.01372 0.00000 -0.01371 -2.28249 D22 -3.12971 -0.00056 -0.01618 0.00000 -0.01613 3.13734 D23 -0.00025 -0.00075 -0.03844 0.00000 -0.03840 -0.03865 D24 -1.03579 -0.00048 -0.01008 0.00000 -0.01008 -1.04587 D25 2.09367 -0.00067 -0.03234 0.00000 -0.03234 2.06132 D26 -0.78905 -0.00058 -0.01544 0.00000 -0.01545 -0.80450 D27 2.38729 -0.00057 -0.03976 0.00000 -0.03979 2.34751 D28 -3.04465 -0.00032 -0.00623 0.00000 -0.00612 -3.05077 D29 0.13169 -0.00030 -0.03055 0.00000 -0.03046 0.10124 D30 1.15500 -0.00022 -0.01124 0.00000 -0.01120 1.14380 D31 -1.95185 -0.00020 -0.03556 0.00000 -0.03553 -1.98738 D32 1.00256 0.00090 0.01527 0.00000 0.01528 1.01784 D33 -0.99213 -0.00030 0.02765 0.00000 0.02762 -0.96451 D34 -1.02810 0.00128 0.01848 0.00000 0.01852 -1.00958 D35 -3.02278 0.00008 0.03086 0.00000 0.03086 -2.99193 D36 3.12497 0.00124 0.02751 0.00000 0.02757 -3.13064 D37 1.13029 0.00004 0.03989 0.00000 0.03991 1.17020 D38 -0.10693 -0.00004 0.01085 0.00000 0.01087 -0.09606 D39 2.99889 -0.00002 0.03588 0.00000 0.03591 3.03480 D40 3.03029 0.00034 0.01180 0.00000 0.01180 3.04209 D41 -0.14707 0.00036 0.03683 0.00000 0.03684 -0.11024 D42 -0.00878 0.00014 0.00432 0.00000 0.00430 -0.00448 D43 3.11731 0.00079 0.01096 0.00000 0.01095 3.12827 D44 3.13763 -0.00028 0.00326 0.00000 0.00328 3.14090 D45 -0.01946 0.00037 0.00991 0.00000 0.00992 -0.00954 D46 -0.13119 0.00195 0.08223 0.00000 0.08226 -0.04893 D47 3.03163 0.00159 0.05814 0.00000 0.05816 3.08979 D48 3.04959 0.00193 0.05482 0.00000 0.05480 3.10438 D49 -0.07078 0.00157 0.03072 0.00000 0.03070 -0.04009 D50 -0.07013 -0.00015 -0.01152 0.00000 -0.01150 -0.08164 D51 1.86358 0.00049 -0.00610 0.00000 -0.00611 1.85747 Item Value Threshold Converged? Maximum Force 0.009880 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.134003 0.001800 NO RMS Displacement 0.023316 0.001200 NO Predicted change in Energy=-1.448971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898594 0.293035 1.301061 2 6 0 -0.448168 0.158734 0.906233 3 6 0 -1.369830 2.627979 1.043348 4 6 0 -2.358654 1.552747 1.365134 5 1 0 -2.463590 -0.599104 1.525258 6 1 0 -3.360107 1.843119 1.657885 7 6 0 -0.227048 0.941887 -0.389851 8 6 0 -0.683115 2.348879 -0.270153 9 1 0 -1.793377 3.647218 1.104700 10 1 0 -0.068065 -0.882316 0.884104 11 6 0 -0.508340 3.292128 -1.200407 12 1 0 -0.875233 4.300538 -1.110350 13 1 0 0.024481 3.111325 -2.125331 14 6 0 0.310279 0.387926 -1.475163 15 1 0 0.630831 -0.643725 -1.520755 16 1 0 0.464574 0.918927 -2.404576 17 8 0 0.380655 0.795082 1.902804 18 16 0 -0.011051 2.408899 2.309235 19 8 0 -0.635623 2.458912 3.624125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509193 0.000000 3 C 2.407897 2.639211 0.000000 4 C 1.342622 2.409112 1.495808 0.000000 5 H 1.079536 2.240410 3.441309 2.160350 0.000000 6 H 2.160117 3.446959 2.225952 1.083017 2.604954 7 C 2.464601 1.530379 2.490565 2.827873 3.323314 8 C 2.858775 2.497162 1.508230 2.472938 3.883838 9 H 3.361573 3.744129 1.105443 2.184988 4.319410 10 H 2.214981 1.108491 3.747282 3.377532 2.495962 11 C 4.145444 3.776204 2.493530 3.609863 5.137503 12 H 4.787719 4.626396 2.771371 3.984836 5.785828 13 H 4.835404 4.258119 3.495461 4.504647 5.769279 14 C 3.549020 2.509745 3.766098 4.067837 4.203701 15 H 3.903608 2.774608 4.613167 4.699986 4.342307 16 H 4.439375 3.517450 4.263106 4.752164 5.130513 17 O 2.410213 1.443967 2.676262 2.892571 3.189988 18 S 3.009338 2.687514 1.869960 2.671249 3.959502 19 O 3.418003 3.565515 2.688504 2.982116 4.134993 6 7 8 9 10 6 H 0.000000 7 C 3.849870 0.000000 8 C 3.337576 1.483897 0.000000 9 H 2.452637 3.464951 2.192849 0.000000 10 H 4.343302 2.230685 3.485859 4.852014 0.000000 11 C 4.289759 2.501951 1.336278 2.662879 4.686684 12 H 4.458322 3.495683 2.133498 2.485209 5.611715 13 H 5.232256 2.789555 2.126900 3.744981 5.001443 14 C 5.040368 1.331726 2.506834 4.658760 2.706067 15 H 5.675891 2.128160 3.499448 5.584084 2.515696 16 H 5.655609 2.130255 2.813844 4.985673 3.787294 17 O 3.892515 2.376368 2.875349 3.673971 2.013148 18 S 3.458402 3.079586 2.666180 2.482141 3.586969 19 O 3.415862 4.310487 3.896121 3.016615 4.358170 11 12 13 14 15 11 C 0.000000 12 H 1.076852 0.000000 13 H 1.082623 1.803856 0.000000 14 C 3.029854 4.104516 2.814481 0.000000 15 H 4.109900 5.184824 3.851438 1.081266 0.000000 16 H 2.833491 3.860751 2.253502 1.081470 1.802959 17 O 4.081112 4.790050 4.660227 3.403145 3.722031 18 S 3.653078 4.002334 4.489994 4.302239 4.939570 19 O 4.897607 5.085691 5.823883 5.584483 6.140037 16 17 18 19 16 H 0.000000 17 O 4.309978 0.000000 18 S 4.966514 1.709686 0.000000 19 O 6.318799 2.600787 1.456546 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 0.183339 -1.332836 1.356048 2 6 0 -0.390808 -1.457005 -0.034132 3 6 0 0.332530 0.975981 0.688911 4 6 0 0.545493 -0.090938 1.715446 5 1 0 0.289622 -2.222261 1.958563 6 1 0 1.000441 0.183948 2.659048 7 6 0 -1.523833 -0.438698 -0.180292 8 6 0 -1.078957 0.935689 0.158968 9 1 0 0.640586 1.981462 1.029668 10 1 0 -0.660069 -2.489600 -0.334130 11 6 0 -1.818948 2.038438 0.010663 12 1 0 -1.491441 3.024631 0.293106 13 1 0 -2.815316 2.022961 -0.412521 14 6 0 -2.750381 -0.786635 -0.565019 15 1 0 -3.033944 -1.802262 -0.804251 16 1 0 -3.568408 -0.086112 -0.663390 17 8 0 0.611847 -1.079389 -1.002187 18 16 0 1.369465 0.435639 -0.770385 19 8 0 2.730214 0.248517 -0.285749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6677340 0.9798110 0.8644316 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 351.2982621219 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004313 -0.000670 0.001668 Ang= -0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008643 0.001319 -0.003443 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339007213259E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9990 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 0.000351757 -0.000010461 -0.000139366 2 6 0.000208949 -0.000291264 -0.000047558 3 6 -0.002491304 0.000095079 -0.001878931 4 6 0.000390935 0.000430849 -0.000068830 5 1 -0.000246509 -0.000051423 0.000179188 6 1 -0.000255113 -0.000232062 0.000182496 7 6 0.000144615 0.000140120 0.001447539 8 6 -0.000081335 0.001384267 0.000624436 9 1 -0.000327640 -0.000139020 0.000314756 10 1 0.000049356 0.000106555 -0.000071840 11 6 0.001760913 -0.002222719 -0.000284569 12 1 0.000140128 0.001224656 0.000226815 13 1 -0.001376847 0.000554795 -0.000214200 14 6 -0.000109153 -0.000706798 -0.001598658 15 1 0.000181302 -0.000116460 0.000042626 16 1 0.000315943 0.000146066 -0.000006245 17 8 -0.001015829 0.003041126 0.000873532 18 16 0.002569050 -0.004189716 0.000425570 19 8 -0.000209216 0.000836409 -0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189716 RMS 0.001080977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784622 RMS 0.000479564 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 11 10 13 12 15 14 17 18 16 19 ITU= 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00424 0.00429 0.00444 0.00709 Eigenvalues --- 0.01149 0.01298 0.01907 0.02660 0.04346 Eigenvalues --- 0.04417 0.04559 0.04824 0.05401 0.07722 Eigenvalues --- 0.07929 0.08318 0.10609 0.10645 0.12135 Eigenvalues --- 0.12355 0.13192 0.14638 0.15954 0.16005 Eigenvalues --- 0.16044 0.16107 0.18424 0.20304 0.24364 Eigenvalues --- 0.24914 0.27280 0.27738 0.28362 0.28954 Eigenvalues --- 0.29741 0.30201 0.31299 0.31461 0.31546 Eigenvalues --- 0.31888 0.34721 0.35241 0.37063 0.37159 Eigenvalues --- 0.37235 0.49729 0.60004 0.77510 0.79256 Eigenvalues --- 1.00382 RFO step: Lambda=-2.61127918D-04 EMin= 2.30457252D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.01294826 RMS(Int)= 0.00018285 Iteration 2 RMS(Cart)= 0.00020967 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85196 0.00001 0.00000 -0.00169 -0.00170 2.85026 R2 2.53719 0.00005 0.00000 -0.00126 -0.00127 2.53591 R3 2.04003 0.00021 0.00000 0.00129 0.00129 2.04131 R4 2.89200 0.00008 0.00000 0.00174 0.00176 2.89375 R5 2.09474 -0.00008 0.00000 -0.00049 -0.00049 2.09425 R6 2.72870 0.00033 0.00000 0.00090 0.00091 2.72961 R7 2.82667 -0.00027 0.00000 -0.00145 -0.00145 2.82521 R8 2.85014 -0.00003 0.00000 -0.00021 -0.00022 2.84992 R9 2.08898 0.00001 0.00000 -0.00042 -0.00042 2.08856 R10 3.53371 0.00183 0.00000 0.00708 0.00707 3.54079 R11 2.04661 0.00022 0.00000 0.00129 0.00129 2.04790 R12 2.80416 0.00050 0.00000 0.00546 0.00546 2.80962 R13 2.51660 0.00171 0.00000 0.00021 0.00021 2.51680 R14 2.52520 -0.00006 0.00000 -0.00124 -0.00124 2.52396 R15 2.03496 0.00112 0.00000 0.00537 0.00537 2.04033 R16 2.04586 -0.00059 0.00000 -0.00251 -0.00251 2.04335 R17 2.04330 0.00016 0.00000 0.00056 0.00056 2.04386 R18 2.04368 0.00012 0.00000 0.00037 0.00037 2.04405 R19 3.23084 -0.00278 0.00000 -0.01039 -0.01039 3.22045 R20 2.75247 0.00011 0.00000 -0.00120 -0.00120 2.75127 A1 2.01008 0.00007 0.00000 0.00012 0.00011 2.01019 A2 2.07577 0.00017 0.00000 0.00146 0.00146 2.07722 A3 2.19707 -0.00024 0.00000 -0.00144 -0.00144 2.19563 A4 1.89113 0.00018 0.00000 -0.00148 -0.00149 1.88964 A5 2.00242 0.00002 0.00000 0.00033 0.00033 2.00275 A6 1.90908 -0.00028 0.00000 -0.00277 -0.00275 1.90632 A7 1.99781 -0.00012 0.00000 0.00143 0.00145 1.99925 A8 1.85048 0.00006 0.00000 0.00227 0.00226 1.85273 A9 1.80374 0.00012 0.00000 0.00026 0.00026 1.80400 A10 1.93405 0.00043 0.00000 0.00507 0.00505 1.93910 A11 1.97964 -0.00012 0.00000 -0.00401 -0.00405 1.97560 A12 1.82400 -0.00030 0.00000 0.00021 0.00023 1.82422 A13 1.97513 0.00001 0.00000 0.00797 0.00798 1.98311 A14 1.81010 -0.00038 0.00000 -0.01086 -0.01087 1.79923 A15 1.92715 0.00032 0.00000 0.00031 0.00034 1.92748 A16 2.02379 -0.00016 0.00000 0.00245 0.00244 2.02623 A17 2.19113 -0.00024 0.00000 -0.00375 -0.00375 2.18739 A18 2.06769 0.00039 0.00000 0.00132 0.00132 2.06901 A19 1.95249 -0.00022 0.00000 -0.00041 -0.00049 1.95200 A20 2.13605 0.00028 0.00000 0.00073 0.00070 2.13675 A21 2.19464 -0.00006 0.00000 -0.00027 -0.00030 2.19434 A22 1.96671 -0.00010 0.00000 -0.00143 -0.00149 1.96521 A23 2.13554 0.00025 0.00000 0.00239 0.00241 2.13795 A24 2.18089 -0.00015 0.00000 -0.00090 -0.00088 2.18001 A25 2.16305 -0.00039 0.00000 -0.00198 -0.00200 2.16105 A26 2.14270 0.00102 0.00000 0.00709 0.00707 2.14977 A27 1.97743 -0.00063 0.00000 -0.00508 -0.00510 1.97233 A28 2.15420 -0.00001 0.00000 -0.00042 -0.00043 2.15377 A29 2.15760 0.00001 0.00000 -0.00037 -0.00038 2.15722 A30 1.97136 0.00000 0.00000 0.00084 0.00083 1.97219 A31 2.03593 0.00060 0.00000 0.00285 0.00284 2.03878 A32 1.68720 0.00005 0.00000 0.00145 0.00141 1.68861 A33 1.87079 -0.00050 0.00000 -0.00511 -0.00512 1.86567 A34 1.92331 0.00050 0.00000 0.01111 0.01114 1.93444 D1 -0.91454 -0.00007 0.00000 0.00255 0.00256 -0.91198 D2 3.11215 -0.00008 0.00000 0.00161 0.00162 3.11377 D3 1.09525 -0.00005 0.00000 0.00296 0.00296 1.09821 D4 2.25042 0.00006 0.00000 -0.00368 -0.00369 2.24673 D5 -0.00607 0.00005 0.00000 -0.00462 -0.00463 -0.01070 D6 -2.02297 0.00008 0.00000 -0.00327 -0.00329 -2.02626 D7 -0.00431 0.00010 0.00000 -0.00456 -0.00459 -0.00889 D8 -3.10874 0.00017 0.00000 -0.00506 -0.00509 -3.11383 D9 3.11204 -0.00004 0.00000 0.00222 0.00220 3.11424 D10 0.00761 0.00004 0.00000 0.00171 0.00170 0.00931 D11 0.94190 0.00001 0.00000 0.01161 0.01162 0.95352 D12 -2.19638 -0.00006 0.00000 -0.00591 -0.00591 -2.20229 D13 -3.08222 0.00011 0.00000 0.01193 0.01193 -3.07028 D14 0.06269 0.00003 0.00000 -0.00559 -0.00559 0.05709 D15 -1.10585 0.00022 0.00000 0.01438 0.01439 -1.09146 D16 2.03906 0.00015 0.00000 -0.00313 -0.00314 2.03592 D17 -0.91333 -0.00011 0.00000 -0.00415 -0.00416 -0.91748 D18 1.12237 0.00000 0.00000 -0.00604 -0.00607 1.11631 D19 -3.05368 -0.00006 0.00000 -0.00328 -0.00329 -3.05697 D20 0.89351 -0.00012 0.00000 -0.00272 -0.00274 0.89076 D21 -2.28249 -0.00021 0.00000 -0.00237 -0.00239 -2.28488 D22 3.13734 0.00016 0.00000 0.00922 0.00919 -3.13665 D23 -0.03865 0.00007 0.00000 0.00957 0.00954 -0.02910 D24 -1.04587 0.00029 0.00000 0.00752 0.00752 -1.03835 D25 2.06132 0.00020 0.00000 0.00787 0.00787 2.06920 D26 -0.80450 0.00017 0.00000 0.01831 0.01832 -0.78618 D27 2.34751 0.00010 0.00000 0.01209 0.01210 2.35960 D28 -3.05077 -0.00004 0.00000 0.01286 0.01281 -3.03796 D29 0.10124 -0.00010 0.00000 0.00663 0.00659 0.10783 D30 1.14380 -0.00019 0.00000 0.01516 0.01514 1.15894 D31 -1.98738 -0.00026 0.00000 0.00894 0.00892 -1.97847 D32 1.01784 -0.00002 0.00000 -0.00695 -0.00694 1.01090 D33 -0.96451 -0.00045 0.00000 -0.01816 -0.01815 -0.98266 D34 -1.00958 -0.00021 0.00000 -0.00822 -0.00821 -1.01779 D35 -2.99193 -0.00064 0.00000 -0.01943 -0.01941 -3.01134 D36 -3.13064 -0.00017 0.00000 -0.01145 -0.01146 3.14108 D37 1.17020 -0.00060 0.00000 -0.02266 -0.02267 1.14752 D38 -0.09606 -0.00021 0.00000 -0.02055 -0.02056 -0.11661 D39 3.03480 -0.00014 0.00000 -0.01411 -0.01413 3.02067 D40 3.04209 -0.00013 0.00000 -0.00232 -0.00233 3.03976 D41 -0.11024 -0.00006 0.00000 0.00411 0.00409 -0.10614 D42 -0.00448 -0.00008 0.00000 0.02571 0.02571 0.02124 D43 3.12827 0.00032 0.00000 0.03234 0.03234 -3.12258 D44 3.14090 -0.00017 0.00000 0.00568 0.00567 -3.13661 D45 -0.00954 0.00023 0.00000 0.01231 0.01230 0.00276 D46 -0.04893 0.00050 0.00000 0.03529 0.03529 -0.01364 D47 3.08979 0.00100 0.00000 0.04693 0.04692 3.13671 D48 3.10438 0.00043 0.00000 0.02828 0.02828 3.13267 D49 -0.04009 0.00093 0.00000 0.03992 0.03992 -0.00016 D50 -0.08164 0.00019 0.00000 0.00558 0.00558 -0.07606 D51 1.85747 -0.00020 0.00000 0.00357 0.00358 1.86105 Item Value Threshold Converged? Maximum Force 0.002785 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.072392 0.001800 NO RMS Displacement 0.012972 0.001200 NO Predicted change in Energy=-1.322919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896276 0.288418 1.305505 2 6 0 -0.447514 0.157328 0.906934 3 6 0 -1.378436 2.625536 1.039822 4 6 0 -2.360667 1.546087 1.364098 5 1 0 -2.460471 -0.604658 1.531259 6 1 0 -3.365173 1.830274 1.654982 7 6 0 -0.234753 0.938189 -0.393024 8 6 0 -0.682130 2.350672 -0.269378 9 1 0 -1.809491 3.640975 1.107562 10 1 0 -0.063856 -0.882195 0.887679 11 6 0 -0.497362 3.294774 -1.195886 12 1 0 -0.836924 4.314301 -1.090997 13 1 0 0.004056 3.110962 -2.136096 14 6 0 0.306070 0.385833 -1.477550 15 1 0 0.614699 -0.649557 -1.527498 16 1 0 0.480614 0.923794 -2.399576 17 8 0 0.379459 0.799977 1.901697 18 16 0 -0.010103 2.410133 2.301579 19 8 0 -0.631717 2.481346 3.616189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508295 0.000000 3 C 2.408499 2.641274 0.000000 4 C 1.341948 2.407863 1.495039 0.000000 5 H 1.080216 2.241072 3.441870 2.159539 0.000000 6 H 2.158034 3.445440 2.226654 1.083701 2.600516 7 C 2.463303 1.531308 2.491626 2.824274 3.322208 8 C 2.864838 2.499902 1.508111 2.476507 3.890857 9 H 3.359516 3.745801 1.105221 2.181321 4.316097 10 H 2.214199 1.108229 3.749059 3.376221 2.496996 11 C 4.153564 3.777288 2.494507 3.617088 5.147494 12 H 4.803454 4.628584 2.772283 4.001536 5.805884 13 H 4.839693 4.264727 3.497625 4.504675 5.773146 14 C 3.550382 2.511149 3.767094 4.066035 4.205682 15 H 3.900089 2.775936 4.614104 4.694143 4.337590 16 H 4.447576 3.518793 4.263972 4.756613 5.141753 17 O 2.407510 1.444449 2.676881 2.890326 3.189895 18 S 3.008568 2.685422 1.873703 2.674059 3.960639 19 O 3.427434 3.574220 2.686270 2.989296 4.149060 6 7 8 9 10 6 H 0.000000 7 C 3.845734 0.000000 8 C 3.342558 1.486788 0.000000 9 H 2.449174 3.469381 2.198134 0.000000 10 H 4.341075 2.232309 3.488906 4.853314 0.000000 11 C 4.300761 2.503406 1.335622 2.673464 4.687882 12 H 4.483618 3.499701 2.134211 2.496580 5.613943 13 H 5.231074 2.795759 2.129208 3.753822 5.009304 14 C 5.037578 1.331835 2.509345 4.664156 2.709067 15 H 5.667196 2.128271 3.502285 5.588282 2.519451 16 H 5.661380 2.130307 2.815261 4.992762 3.789999 17 O 3.891612 2.379518 2.871444 3.673339 2.013570 18 S 3.465662 3.078631 2.658002 2.485648 3.583493 19 O 3.426662 4.314245 3.888091 3.004181 4.368139 11 12 13 14 15 11 C 0.000000 12 H 1.079694 0.000000 13 H 1.081296 1.802083 0.000000 14 C 3.030970 4.109589 2.819791 0.000000 15 H 4.111495 5.190147 3.858079 1.081563 0.000000 16 H 2.833170 3.865724 2.253937 1.081666 1.803866 17 O 4.072818 4.773497 4.667477 3.405321 3.730396 18 S 3.640367 3.977318 4.492696 4.298787 4.941043 19 O 4.882191 5.055634 5.821461 5.587200 6.149278 16 17 18 19 16 H 0.000000 17 O 4.304244 0.000000 18 S 4.954883 1.704190 0.000000 19 O 6.312898 2.605564 1.455911 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 0.181538 -1.355850 1.338719 2 6 0 -0.396417 -1.457872 -0.050710 3 6 0 0.336489 0.963509 0.708298 4 6 0 0.544991 -0.120540 1.716519 5 1 0 0.284584 -2.253609 1.930563 6 1 0 0.998891 0.136123 2.666523 7 6 0 -1.527453 -0.433261 -0.176550 8 6 0 -1.071373 0.939217 0.168175 9 1 0 0.656158 1.958847 1.066941 10 1 0 -0.668425 -2.484959 -0.365790 11 6 0 -1.802967 2.047020 0.021790 12 1 0 -1.456671 3.035078 0.285535 13 1 0 -2.811442 2.042800 -0.368289 14 6 0 -2.755202 -0.769326 -0.568310 15 1 0 -3.047754 -1.783078 -0.806005 16 1 0 -3.563294 -0.059045 -0.680058 17 8 0 0.607657 -1.068327 -1.013271 18 16 0 1.365858 0.437815 -0.766425 19 8 0 2.729417 0.259005 -0.288505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643029 0.9812987 0.8649537 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 351.2727426392 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005712 -0.000458 0.001744 Ang= -0.69 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) = -0.340137193307E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9990 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 -0.000006641 -0.001203439 -0.000604352 2 6 -0.000706723 -0.000282094 -0.000601987 3 6 -0.000725264 0.000036626 -0.001076424 4 6 -0.000228818 0.001138618 -0.000059955 5 1 0.000039527 0.000124982 0.000264990 6 1 0.000042373 -0.000009066 0.000204657 7 6 0.001001839 0.001600976 0.002215836 8 6 -0.000970064 -0.000931868 0.000235611 9 1 0.000108643 -0.000051816 -0.000197973 10 1 0.000184322 0.000117566 -0.000195726 11 6 0.000276248 -0.000361639 -0.000304951 12 1 0.000042483 -0.000079202 0.000015731 13 1 -0.000019150 0.000348516 0.000059578 14 6 -0.000048146 -0.000507741 -0.001144403 15 1 0.000340534 0.000113678 0.000077028 16 1 -0.000357315 -0.000141957 -0.000141843 17 8 -0.000466439 0.001774899 0.000262786 18 16 0.001712403 -0.002130444 0.000429882 19 8 -0.000219812 0.000443406 0.000561515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215836 RMS 0.000729881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486426 RMS 0.000329195 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 15 14 17 18 16 19 20 DE= -1.13D-04 DEPred=-1.32D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.2613D-01 3.3802D-01 Trust test= 8.54D-01 RLast= 1.13D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.00263 0.00420 0.00444 0.00448 0.00884 Eigenvalues --- 0.01281 0.01616 0.01962 0.02156 0.04387 Eigenvalues --- 0.04458 0.04480 0.04833 0.05295 0.07610 Eigenvalues --- 0.07761 0.08460 0.09677 0.10620 0.12131 Eigenvalues --- 0.12285 0.13166 0.14566 0.15963 0.16005 Eigenvalues --- 0.16051 0.16132 0.18442 0.20269 0.24261 Eigenvalues --- 0.24906 0.27419 0.27776 0.28220 0.29053 Eigenvalues --- 0.29724 0.30724 0.31243 0.31452 0.31518 Eigenvalues --- 0.31757 0.33262 0.35322 0.37065 0.37149 Eigenvalues --- 0.37234 0.45724 0.60108 0.77011 0.78399 Eigenvalues --- 0.99483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-3.38833033D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88195 0.11805 Iteration 1 RMS(Cart)= 0.02552216 RMS(Int)= 0.00094059 Iteration 2 RMS(Cart)= 0.00099959 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85026 0.00008 0.00020 -0.00098 -0.00078 2.84948 R2 2.53591 0.00082 0.00015 0.00343 0.00356 2.53947 R3 2.04131 -0.00007 -0.00015 0.00155 0.00140 2.04271 R4 2.89375 -0.00045 -0.00021 -0.00044 -0.00065 2.89310 R5 2.09425 -0.00004 0.00006 -0.00084 -0.00078 2.09347 R6 2.72961 0.00030 -0.00011 0.00167 0.00156 2.73117 R7 2.82521 -0.00024 0.00017 -0.00168 -0.00152 2.82369 R8 2.84992 -0.00047 0.00003 -0.00131 -0.00127 2.84865 R9 2.08856 -0.00010 0.00005 -0.00012 -0.00008 2.08849 R10 3.54079 0.00149 -0.00084 0.01221 0.01137 3.55216 R11 2.04790 0.00001 -0.00015 0.00183 0.00168 2.04958 R12 2.80962 -0.00088 -0.00065 0.00220 0.00158 2.81120 R13 2.51680 0.00118 -0.00002 0.00623 0.00620 2.52300 R14 2.52396 0.00014 0.00015 0.00041 0.00056 2.52452 R15 2.04033 -0.00009 -0.00063 0.00718 0.00655 2.04687 R16 2.04335 -0.00012 0.00030 -0.00392 -0.00363 2.03973 R17 2.04386 -0.00002 -0.00007 0.00056 0.00049 2.04435 R18 2.04405 -0.00001 -0.00004 0.00026 0.00022 2.04427 R19 3.22045 -0.00145 0.00123 -0.01277 -0.01155 3.20891 R20 2.75127 0.00062 0.00014 0.00122 0.00136 2.75264 A1 2.01019 -0.00031 -0.00001 -0.00019 -0.00021 2.00998 A2 2.07722 0.00024 -0.00017 0.00307 0.00289 2.08011 A3 2.19563 0.00006 0.00017 -0.00299 -0.00283 2.19280 A4 1.88964 0.00013 0.00018 -0.00060 -0.00042 1.88922 A5 2.00275 0.00004 -0.00004 0.00294 0.00289 2.00564 A6 1.90632 0.00002 0.00033 -0.00425 -0.00390 1.90242 A7 1.99925 -0.00008 -0.00017 -0.00064 -0.00081 1.99845 A8 1.85273 -0.00019 -0.00027 0.00128 0.00099 1.85372 A9 1.80400 0.00006 -0.00003 0.00093 0.00091 1.80491 A10 1.93910 0.00006 -0.00060 0.00441 0.00382 1.94292 A11 1.97560 -0.00004 0.00048 -0.00291 -0.00244 1.97315 A12 1.82422 0.00002 -0.00003 -0.00134 -0.00138 1.82284 A13 1.98311 -0.00006 -0.00094 0.00673 0.00577 1.98888 A14 1.79923 -0.00010 0.00128 -0.00855 -0.00726 1.79198 A15 1.92748 0.00011 -0.00004 0.00040 0.00037 1.92786 A16 2.02623 -0.00016 -0.00029 0.00151 0.00119 2.02742 A17 2.18739 0.00006 0.00044 -0.00465 -0.00422 2.18317 A18 2.06901 0.00010 -0.00016 0.00342 0.00327 2.07228 A19 1.95200 0.00013 0.00006 0.00099 0.00105 1.95305 A20 2.13675 0.00010 -0.00008 0.00127 0.00115 2.13790 A21 2.19434 -0.00023 0.00004 -0.00210 -0.00210 2.19224 A22 1.96521 0.00018 0.00018 0.00028 0.00044 1.96565 A23 2.13795 -0.00001 -0.00028 0.00206 0.00168 2.13963 A24 2.18001 -0.00017 0.00010 -0.00241 -0.00240 2.17760 A25 2.16105 -0.00024 0.00024 -0.00653 -0.00630 2.15476 A26 2.14977 0.00045 -0.00083 0.01638 0.01555 2.16532 A27 1.97233 -0.00021 0.00060 -0.00982 -0.00922 1.96311 A28 2.15377 0.00003 0.00005 -0.00059 -0.00054 2.15323 A29 2.15722 0.00002 0.00004 -0.00037 -0.00032 2.15690 A30 1.97219 -0.00006 -0.00010 0.00096 0.00086 1.97305 A31 2.03878 0.00054 -0.00034 0.00608 0.00571 2.04448 A32 1.68861 -0.00030 -0.00017 -0.00018 -0.00038 1.68823 A33 1.86567 0.00003 0.00060 -0.00632 -0.00572 1.85995 A34 1.93444 0.00049 -0.00131 0.01793 0.01664 1.95109 D1 -0.91198 0.00005 -0.00030 -0.00438 -0.00468 -0.91666 D2 3.11377 0.00003 -0.00019 -0.00535 -0.00555 3.10822 D3 1.09821 -0.00009 -0.00035 -0.00543 -0.00579 1.09242 D4 2.24673 0.00020 0.00044 0.00250 0.00295 2.24968 D5 -0.01070 0.00017 0.00055 0.00152 0.00208 -0.00862 D6 -2.02626 0.00005 0.00039 0.00145 0.00184 -2.02442 D7 -0.00889 0.00013 0.00054 0.01006 0.01059 0.00170 D8 -3.11383 0.00011 0.00060 0.00083 0.00145 -3.11237 D9 3.11424 -0.00003 -0.00026 0.00272 0.00246 3.11670 D10 0.00931 -0.00004 -0.00020 -0.00651 -0.00668 0.00263 D11 0.95352 -0.00009 -0.00137 0.00117 -0.00019 0.95332 D12 -2.20229 0.00019 0.00070 0.01318 0.01390 -2.18839 D13 -3.07028 0.00001 -0.00141 0.00415 0.00274 -3.06755 D14 0.05709 0.00029 0.00066 0.01615 0.01682 0.07392 D15 -1.09146 -0.00008 -0.00170 0.00574 0.00404 -1.08742 D16 2.03592 0.00020 0.00037 0.01775 0.01813 2.05405 D17 -0.91748 -0.00016 0.00049 -0.01150 -0.01102 -0.92850 D18 1.11631 -0.00010 0.00072 -0.01362 -0.01292 1.10338 D19 -3.05697 -0.00025 0.00039 -0.01333 -0.01295 -3.06992 D20 0.89076 -0.00012 0.00032 -0.01138 -0.01104 0.87972 D21 -2.28488 -0.00011 0.00028 -0.00298 -0.00267 -2.28755 D22 -3.13665 -0.00018 -0.00109 -0.00073 -0.00181 -3.13846 D23 -0.02910 -0.00016 -0.00113 0.00767 0.00656 -0.02255 D24 -1.03835 -0.00005 -0.00089 -0.00270 -0.00358 -1.04193 D25 2.06920 -0.00003 -0.00093 0.00569 0.00479 2.07398 D26 -0.78618 -0.00033 -0.00216 0.00757 0.00541 -0.78076 D27 2.35960 -0.00007 -0.00143 0.02753 0.02614 2.38575 D28 -3.03796 -0.00028 -0.00151 0.00200 0.00047 -3.03748 D29 0.10783 -0.00003 -0.00078 0.02197 0.02120 0.12903 D30 1.15894 -0.00033 -0.00179 0.00348 0.00168 1.16062 D31 -1.97847 -0.00007 -0.00105 0.02344 0.02241 -1.95606 D32 1.01090 0.00021 0.00082 -0.00971 -0.00887 1.00203 D33 -0.98266 -0.00021 0.00214 -0.02729 -0.02513 -1.00779 D34 -1.01779 0.00017 0.00097 -0.01061 -0.00964 -1.02742 D35 -3.01134 -0.00024 0.00229 -0.02819 -0.02590 -3.03724 D36 3.14108 0.00024 0.00135 -0.01377 -0.01241 3.12866 D37 1.14752 -0.00018 0.00268 -0.03136 -0.02868 1.11885 D38 -0.11661 0.00028 0.00243 -0.00365 -0.00123 -0.11784 D39 3.02067 0.00002 0.00167 -0.02417 -0.02248 2.99819 D40 3.03976 -0.00001 0.00028 -0.01616 -0.01588 3.02388 D41 -0.10614 -0.00027 -0.00048 -0.03668 -0.03713 -0.14327 D42 0.02124 -0.00047 -0.00304 -0.09597 -0.09900 -0.07777 D43 -3.12258 -0.00051 -0.00382 -0.09183 -0.09564 3.06496 D44 -3.13661 -0.00015 -0.00067 -0.08222 -0.08289 3.06368 D45 0.00276 -0.00019 -0.00145 -0.07808 -0.07954 -0.07677 D46 -0.01364 -0.00012 -0.00417 0.00940 0.00524 -0.00841 D47 3.13671 -0.00022 -0.00554 0.00527 -0.00027 3.13644 D48 3.13267 0.00016 -0.00334 0.03186 0.02852 -3.12200 D49 -0.00016 0.00006 -0.00471 0.02774 0.02302 0.02285 D50 -0.07606 0.00002 -0.00066 0.01503 0.01438 -0.06169 D51 1.86105 0.00005 -0.00042 0.01286 0.01245 1.87349 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.167273 0.001800 NO RMS Displacement 0.025545 0.001200 NO Predicted change in Energy=-1.158326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897905 0.281932 1.301854 2 6 0 -0.448365 0.154052 0.906653 3 6 0 -1.387074 2.622351 1.035689 4 6 0 -2.363929 1.540770 1.365344 5 1 0 -2.462915 -0.611075 1.529383 6 1 0 -3.370903 1.818805 1.656951 7 6 0 -0.234932 0.935845 -0.392229 8 6 0 -0.685874 2.348219 -0.270278 9 1 0 -1.822789 3.635509 1.107019 10 1 0 -0.059531 -0.883115 0.887822 11 6 0 -0.478003 3.296244 -1.188273 12 1 0 -0.800751 4.323375 -1.069676 13 1 0 0.024825 3.127612 -2.128370 14 6 0 0.296214 0.380994 -1.484273 15 1 0 0.676387 -0.631435 -1.512485 16 1 0 0.392097 0.895913 -2.430801 17 8 0 0.370740 0.801095 1.906265 18 16 0 -0.009017 2.409563 2.296256 19 8 0 -0.628250 2.515535 3.610447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507881 0.000000 3 C 2.410260 2.643922 0.000000 4 C 1.343832 2.408894 1.494233 0.000000 5 H 1.080957 2.243129 3.443285 2.160358 0.000000 6 H 2.158193 3.446096 2.228728 1.084590 2.597120 7 C 2.462315 1.530963 2.492124 2.826239 3.324073 8 C 2.865338 2.501189 1.507442 2.478528 3.892824 9 H 3.360071 3.748297 1.105181 2.178874 4.315278 10 H 2.215485 1.107818 3.751336 3.378386 2.502371 11 C 4.159680 3.776634 2.495306 3.627585 5.156809 12 H 4.812605 4.627452 2.769445 4.014441 5.819510 13 H 4.853990 4.275199 3.501431 4.519983 5.791872 14 C 3.547742 2.514443 3.769264 4.067156 4.204655 15 H 3.921953 2.781058 4.619327 4.716343 4.371338 16 H 4.421967 3.520700 4.261759 4.735212 5.109322 17 O 2.404494 1.445275 2.676711 2.884116 3.188395 18 S 3.013893 2.685397 1.879720 2.677127 3.966606 19 O 3.454072 3.594366 2.686373 3.000539 4.180014 6 7 8 9 10 6 H 0.000000 7 C 3.848775 0.000000 8 C 3.347219 1.487623 0.000000 9 H 2.449387 3.472351 2.201508 0.000000 10 H 4.342477 2.231123 3.489272 4.855417 0.000000 11 C 4.318218 2.502850 1.335918 2.681775 4.685332 12 H 4.507000 3.500636 2.133888 2.501144 5.611483 13 H 5.250962 2.808114 2.136598 3.760236 5.019009 14 C 5.038089 1.335116 2.511624 4.668708 2.711339 15 H 5.694695 2.131159 3.503879 5.595935 2.523171 16 H 5.632194 2.133199 2.817636 4.992722 3.792383 17 O 3.885586 2.380770 2.871822 3.672092 2.014676 18 S 3.472748 3.074221 2.654995 2.491384 3.581615 19 O 3.438564 4.321057 3.884758 2.991390 4.391691 11 12 13 14 15 11 C 0.000000 12 H 1.083158 0.000000 13 H 1.079376 1.797848 0.000000 14 C 3.030794 4.113101 2.834153 0.000000 15 H 4.106628 5.189235 3.864489 1.081822 0.000000 16 H 2.839460 3.875957 2.281848 1.081781 1.804693 17 O 4.064763 4.757633 4.670183 3.417277 3.719329 18 S 3.626031 3.952091 4.482639 4.301240 4.921784 19 O 4.864134 5.020119 5.808198 5.600631 6.152230 16 17 18 19 16 H 0.000000 17 O 4.338154 0.000000 18 S 4.979669 1.698081 0.000000 19 O 6.337267 2.615630 1.456632 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 0.165889 -1.382521 1.321584 2 6 0 -0.408606 -1.458243 -0.070510 3 6 0 0.341654 0.947349 0.729839 4 6 0 0.544834 -0.155478 1.717373 5 1 0 0.262986 -2.289423 1.901730 6 1 0 1.000271 0.078216 2.673563 7 6 0 -1.529736 -0.421819 -0.183376 8 6 0 -1.063450 0.942256 0.183912 9 1 0 0.673143 1.932069 1.106491 10 1 0 -0.688860 -2.476505 -0.404967 11 6 0 -1.779129 2.059544 0.028515 12 1 0 -1.411569 3.045015 0.287315 13 1 0 -2.784337 2.083950 -0.363931 14 6 0 -2.766888 -0.742689 -0.569424 15 1 0 -3.050074 -1.734573 -0.895478 16 1 0 -3.588659 -0.039463 -0.589791 17 8 0 0.605554 -1.060626 -1.020353 18 16 0 1.365310 0.435765 -0.761388 19 8 0 2.733787 0.272885 -0.289671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6607087 0.9811961 0.8641318 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 351.1320955257 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006481 0.000079 0.003129 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338358143008E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9990 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 -0.000633580 0.000516848 -0.000053019 2 6 0.000503990 0.000753931 -0.000639494 3 6 -0.000149482 -0.000335417 -0.000085323 4 6 0.000136855 -0.000940159 -0.001072424 5 1 0.000441975 0.000386505 0.000030761 6 1 0.000613362 0.000146538 0.000260495 7 6 0.000688298 0.000023923 -0.001923325 8 6 -0.000695227 -0.001583428 -0.000898035 9 1 0.000505181 -0.000098360 -0.000459004 10 1 0.000133576 -0.000007768 -0.000018412 11 6 -0.000933316 0.002007396 0.001100470 12 1 -0.000004555 -0.001423688 -0.000230573 13 1 0.000416689 -0.000787769 -0.000023178 14 6 -0.001311782 0.001082595 0.002417265 15 1 -0.001592298 -0.000241706 -0.000370591 16 1 0.001306150 0.000448931 0.000696242 17 8 0.000356524 0.000440460 0.000830094 18 16 -0.000035828 -0.000115142 0.000727745 19 8 0.000253469 -0.000273690 -0.000289693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417265 RMS 0.000816460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003415266 RMS 0.000560521 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 15 14 17 18 16 19 20 21 DE= 1.78D-04 DEPred=-1.16D-04 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.08D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00343 0.00431 0.00444 0.00743 0.01215 Eigenvalues --- 0.01449 0.01558 0.01857 0.01963 0.04399 Eigenvalues --- 0.04460 0.04534 0.04822 0.05255 0.07579 Eigenvalues --- 0.07750 0.08477 0.09227 0.10642 0.12110 Eigenvalues --- 0.12325 0.13278 0.14587 0.15965 0.16005 Eigenvalues --- 0.16043 0.16163 0.18465 0.20253 0.24130 Eigenvalues --- 0.24910 0.27398 0.27913 0.28241 0.29051 Eigenvalues --- 0.29732 0.30534 0.31126 0.31461 0.31560 Eigenvalues --- 0.31708 0.33077 0.35520 0.37067 0.37153 Eigenvalues --- 0.37234 0.43985 0.60037 0.77299 0.80209 Eigenvalues --- 0.99572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-9.45341131D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28590 0.78071 -0.06662 Iteration 1 RMS(Cart)= 0.02181584 RMS(Int)= 0.00087228 Iteration 2 RMS(Cart)= 0.00092339 RMS(Int)= 0.00001428 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84948 -0.00036 0.00045 -0.00018 0.00027 2.84975 R2 2.53947 -0.00118 -0.00263 0.00285 0.00022 2.53970 R3 2.04271 -0.00054 -0.00091 0.00030 -0.00061 2.04210 R4 2.89310 -0.00067 0.00058 -0.00174 -0.00114 2.89196 R5 2.09347 0.00005 0.00052 -0.00058 -0.00005 2.09342 R6 2.73117 0.00068 -0.00105 0.00172 0.00067 2.73185 R7 2.82369 -0.00050 0.00099 -0.00195 -0.00095 2.82274 R8 2.84865 -0.00080 0.00089 -0.00227 -0.00140 2.84726 R9 2.08849 -0.00032 0.00003 -0.00036 -0.00033 2.08816 R10 3.55216 0.00048 -0.00765 0.00988 0.00223 3.55438 R11 2.04958 -0.00046 -0.00111 0.00068 -0.00044 2.04914 R12 2.81120 -0.00162 -0.00076 -0.00169 -0.00246 2.80874 R13 2.52300 -0.00342 -0.00441 0.00587 0.00145 2.52446 R14 2.52452 -0.00081 -0.00048 0.00010 -0.00038 2.52414 R15 2.04687 -0.00137 -0.00432 0.00320 -0.00112 2.04575 R16 2.03973 0.00034 0.00242 -0.00248 -0.00006 2.03967 R17 2.04435 -0.00032 -0.00031 0.00012 -0.00019 2.04415 R18 2.04427 -0.00028 -0.00013 -0.00003 -0.00017 2.04410 R19 3.20891 -0.00056 0.00755 -0.00880 -0.00124 3.20766 R20 2.75264 -0.00039 -0.00105 0.00166 0.00061 2.75325 A1 2.00998 -0.00013 0.00016 -0.00043 -0.00027 2.00970 A2 2.08011 -0.00007 -0.00197 0.00213 0.00016 2.08027 A3 2.19280 0.00021 0.00192 -0.00204 -0.00012 2.19269 A4 1.88922 -0.00035 0.00020 0.00057 0.00078 1.88999 A5 2.00564 0.00006 -0.00204 0.00296 0.00092 2.00655 A6 1.90242 0.00014 0.00260 -0.00240 0.00020 1.90262 A7 1.99845 0.00010 0.00067 -0.00145 -0.00079 1.99766 A8 1.85372 0.00031 -0.00056 -0.00023 -0.00077 1.85295 A9 1.80491 -0.00022 -0.00063 0.00013 -0.00051 1.80439 A10 1.94292 -0.00032 -0.00239 0.00137 -0.00103 1.94189 A11 1.97315 0.00023 0.00148 -0.00050 0.00098 1.97414 A12 1.82284 0.00005 0.00100 -0.00134 -0.00032 1.82252 A13 1.98888 -0.00019 -0.00359 0.00210 -0.00147 1.98741 A14 1.79198 0.00041 0.00446 -0.00201 0.00243 1.79441 A15 1.92786 -0.00014 -0.00024 -0.00011 -0.00036 1.92750 A16 2.02742 0.00016 -0.00069 0.00023 -0.00045 2.02697 A17 2.18317 0.00018 0.00276 -0.00240 0.00037 2.18354 A18 2.07228 -0.00034 -0.00224 0.00225 0.00001 2.07229 A19 1.95305 0.00024 -0.00078 0.00140 0.00057 1.95363 A20 2.13790 -0.00017 -0.00077 0.00066 -0.00017 2.13773 A21 2.19224 -0.00007 0.00148 -0.00206 -0.00064 2.19160 A22 1.96565 0.00002 -0.00041 0.00112 0.00071 1.96636 A23 2.13963 -0.00006 -0.00104 0.00037 -0.00063 2.13900 A24 2.17760 0.00005 0.00166 -0.00217 -0.00047 2.17713 A25 2.15476 0.00039 0.00436 -0.00522 -0.00086 2.15390 A26 2.16532 -0.00102 -0.01063 0.01059 -0.00005 2.16527 A27 1.96311 0.00063 0.00625 -0.00538 0.00085 1.96396 A28 2.15323 -0.00002 0.00036 -0.00023 0.00013 2.15336 A29 2.15690 -0.00009 0.00020 -0.00017 0.00003 2.15693 A30 1.97305 0.00011 -0.00056 0.00040 -0.00016 1.97289 A31 2.04448 -0.00025 -0.00389 0.00418 0.00032 2.04480 A32 1.68823 -0.00018 0.00037 -0.00097 -0.00059 1.68764 A33 1.85995 0.00025 0.00375 -0.00400 -0.00025 1.85970 A34 1.95109 -0.00001 -0.01114 0.01310 0.00194 1.95303 D1 -0.91666 0.00000 0.00351 -0.00673 -0.00322 -0.91989 D2 3.10822 0.00012 0.00407 -0.00764 -0.00357 3.10465 D3 1.09242 0.00026 0.00433 -0.00796 -0.00361 1.08881 D4 2.24968 0.00001 -0.00235 0.00746 0.00509 2.25477 D5 -0.00862 0.00012 -0.00180 0.00655 0.00474 -0.00388 D6 -2.02442 0.00026 -0.00153 0.00624 0.00470 -2.01972 D7 0.00170 -0.00005 -0.00787 0.01493 0.00706 0.00876 D8 -3.11237 0.00013 -0.00138 0.01139 0.00999 -3.10239 D9 3.11670 -0.00006 -0.00161 -0.00025 -0.00187 3.11484 D10 0.00263 0.00012 0.00488 -0.00379 0.00106 0.00370 D11 0.95332 0.00015 0.00091 -0.00822 -0.00731 0.94601 D12 -2.18839 0.00021 -0.01032 0.02535 0.01502 -2.17337 D13 -3.06755 0.00002 -0.00116 -0.00486 -0.00602 -3.07357 D14 0.07392 0.00008 -0.01239 0.02871 0.01631 0.09023 D15 -1.08742 0.00000 -0.00193 -0.00560 -0.00753 -1.09495 D16 2.05405 0.00006 -0.01316 0.02797 0.01481 2.06886 D17 -0.92850 -0.00004 0.00759 -0.01092 -0.00332 -0.93182 D18 1.10338 -0.00021 0.00882 -0.01155 -0.00272 1.10066 D19 -3.06992 -0.00007 0.00903 -0.01324 -0.00421 -3.07413 D20 0.87972 0.00022 0.00770 -0.01031 -0.00262 0.87710 D21 -2.28755 0.00007 0.00175 -0.00708 -0.00535 -2.29290 D22 -3.13846 -0.00012 0.00190 -0.00662 -0.00472 3.14001 D23 -0.02255 -0.00028 -0.00405 -0.00339 -0.00745 -0.02999 D24 -1.04193 -0.00014 0.00306 -0.00788 -0.00483 -1.04676 D25 2.07398 -0.00030 -0.00289 -0.00465 -0.00755 2.06643 D26 -0.78076 -0.00018 -0.00265 -0.00586 -0.00852 -0.78928 D27 2.38575 -0.00022 -0.01786 0.02259 0.00470 2.39045 D28 -3.03748 -0.00005 0.00052 -0.00822 -0.00770 -3.04518 D29 0.12903 -0.00009 -0.01470 0.02023 0.00552 0.13455 D30 1.16062 -0.00004 -0.00019 -0.00788 -0.00806 1.15256 D31 -1.95606 -0.00008 -0.01541 0.02058 0.00516 -1.95090 D32 1.00203 0.00006 0.00587 -0.00706 -0.00121 1.00082 D33 -1.00779 0.00008 0.01673 -0.01972 -0.00300 -1.01079 D34 -1.02742 0.00022 0.00633 -0.00726 -0.00092 -1.02834 D35 -3.03724 0.00024 0.01720 -0.01992 -0.00272 -3.03995 D36 3.12866 0.00029 0.00810 -0.00851 -0.00041 3.12825 D37 1.11885 0.00030 0.01897 -0.02117 -0.00221 1.11664 D38 -0.11784 0.00002 -0.00049 0.01226 0.01178 -0.10607 D39 2.99819 0.00006 0.01511 -0.01688 -0.00178 2.99641 D40 3.02388 -0.00005 0.01118 -0.02257 -0.01139 3.01249 D41 -0.14327 0.00000 0.02678 -0.05171 -0.02495 -0.16822 D42 -0.07777 0.00135 0.07241 0.00574 0.07815 0.00038 D43 3.06496 0.00126 0.07045 0.00974 0.08020 -3.13803 D44 3.06368 0.00142 0.05957 0.04405 0.10362 -3.11588 D45 -0.07677 0.00133 0.05762 0.04805 0.10567 0.02890 D46 -0.00841 -0.00034 -0.00139 -0.02947 -0.03086 -0.03927 D47 3.13644 -0.00013 0.00332 -0.02449 -0.02117 3.11527 D48 -3.12200 -0.00039 -0.01848 0.00245 -0.01603 -3.13803 D49 0.02285 -0.00017 -0.01378 0.00743 -0.00635 0.01651 D50 -0.06169 -0.00006 -0.00989 0.01424 0.00434 -0.05735 D51 1.87349 0.00012 -0.00865 0.01298 0.00432 1.87781 Item Value Threshold Converged? Maximum Force 0.003415 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.147668 0.001800 NO RMS Displacement 0.021808 0.001200 NO Predicted change in Energy=-2.675564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894716 0.280290 1.299023 2 6 0 -0.443612 0.155927 0.907921 3 6 0 -1.388022 2.621106 1.034576 4 6 0 -2.362357 1.538476 1.365953 5 1 0 -2.457126 -0.613421 1.528676 6 1 0 -3.367652 1.815127 1.663746 7 6 0 -0.227029 0.938737 -0.389116 8 6 0 -0.689464 2.346415 -0.271836 9 1 0 -1.824780 3.633767 1.103826 10 1 0 -0.051458 -0.879963 0.889357 11 6 0 -0.480188 3.295223 -1.188410 12 1 0 -0.824367 4.315793 -1.079191 13 1 0 0.037490 3.130996 -2.121162 14 6 0 0.293839 0.380705 -1.485421 15 1 0 0.598244 -0.655952 -1.538302 16 1 0 0.457577 0.917668 -2.410040 17 8 0 0.371546 0.804412 1.910334 18 16 0 -0.009118 2.412839 2.296727 19 8 0 -0.628781 2.524044 3.610641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508021 0.000000 3 C 2.409583 2.642926 0.000000 4 C 1.343949 2.408903 1.493729 0.000000 5 H 1.080632 2.243094 3.442279 2.160121 0.000000 6 H 2.158306 3.445899 2.228091 1.084359 2.597142 7 C 2.462629 1.530360 2.491017 2.828353 3.325726 8 C 2.861661 2.500101 1.506702 2.476629 3.889358 9 H 3.359881 3.747182 1.105005 2.178978 4.314970 10 H 2.216216 1.107790 3.750330 3.378793 2.503400 11 C 4.156685 3.775066 2.494046 3.626774 5.154449 12 H 4.804876 4.625805 2.767252 4.007198 5.810682 13 H 4.853618 4.272919 3.500108 4.522760 5.793539 14 C 3.543019 2.514447 3.768082 4.065236 4.200105 15 H 3.891248 2.780039 4.615633 4.692054 4.329371 16 H 4.438094 3.521542 4.263018 4.753478 5.133539 17 O 2.405067 1.445630 2.676454 2.882607 3.187052 18 S 3.016398 2.685371 1.880898 2.677422 3.967480 19 O 3.461301 3.598189 2.687374 3.002541 4.185823 6 7 8 9 10 6 H 0.000000 7 C 3.853026 0.000000 8 C 3.346855 1.486323 0.000000 9 H 2.449779 3.470571 2.199696 0.000000 10 H 4.342848 2.230020 3.487826 4.854320 0.000000 11 C 4.320061 2.501197 1.335718 2.678971 4.683279 12 H 4.499481 3.498217 2.132715 2.496307 5.609675 13 H 5.258520 2.806413 2.136361 3.757842 5.015868 14 C 5.037989 1.335885 2.510715 4.666386 2.710735 15 H 5.664598 2.131839 3.503760 5.590490 2.523058 16 H 5.659818 2.133838 2.815837 4.993355 3.791651 17 O 3.881230 2.379874 2.874957 3.671451 2.014559 18 S 3.469535 3.071516 2.657969 2.492049 3.581205 19 O 3.434294 4.321187 3.887012 2.990990 4.396129 11 12 13 14 15 11 C 0.000000 12 H 1.082567 0.000000 13 H 1.079346 1.797845 0.000000 14 C 3.030141 4.111001 2.834428 0.000000 15 H 4.110624 5.191614 3.872357 1.081719 0.000000 16 H 2.832764 3.868048 2.271287 1.081694 1.804438 17 O 4.065932 4.764164 4.666642 3.422969 3.751952 18 S 3.625837 3.960138 4.476122 4.304184 4.949123 19 O 4.862889 5.024256 5.802231 5.604907 6.174916 16 17 18 19 16 H 0.000000 17 O 4.322714 0.000000 18 S 4.960544 1.697422 0.000000 19 O 6.325284 2.617028 1.456956 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 0.158074 -1.386508 1.318016 2 6 0 -0.411143 -1.457025 -0.076669 3 6 0 0.341464 0.943706 0.732733 4 6 0 0.542797 -0.162044 1.716607 5 1 0 0.254462 -2.295430 1.894503 6 1 0 1.003648 0.066941 2.671078 7 6 0 -1.528308 -0.417544 -0.192535 8 6 0 -1.063552 0.941829 0.188602 9 1 0 0.672829 1.927303 1.111903 10 1 0 -0.693225 -2.473218 -0.415755 11 6 0 -1.775330 2.061247 0.032338 12 1 0 -1.413897 3.041772 0.314981 13 1 0 -2.773838 2.090600 -0.376451 14 6 0 -2.769559 -0.737284 -0.568901 15 1 0 -3.075249 -1.744768 -0.817185 16 1 0 -3.571480 -0.017059 -0.659791 17 8 0 0.607948 -1.059713 -1.021891 18 16 0 1.367367 0.435521 -0.759597 19 8 0 2.736079 0.274371 -0.286967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615355 0.9807808 0.8636581 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 351.1309587102 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001167 0.000440 0.000707 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339990903003E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 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 -0.000359306 0.000621756 0.000846111 2 6 -0.000635342 0.000260512 -0.000901894 3 6 -0.000759952 -0.000284124 -0.000065012 4 6 0.000087639 -0.001232755 -0.000863832 5 1 0.000308423 0.000246122 -0.000112698 6 1 0.000411650 0.000111972 0.000075377 7 6 -0.000323467 -0.001546410 -0.003620289 8 6 0.002947142 -0.000152349 0.000501526 9 1 0.000408889 -0.000005583 -0.000293638 10 1 0.000086337 -0.000045717 0.000071676 11 6 -0.001648890 0.001948275 0.000390776 12 1 0.000330870 -0.000984797 -0.000102640 13 1 0.000245458 -0.000787695 -0.000135292 14 6 -0.001128972 0.001582279 0.003391173 15 1 0.000349364 0.000429966 0.000253110 16 1 -0.000528447 -0.000152106 0.000128678 17 8 0.000220191 0.000223966 0.000449865 18 16 -0.000368801 0.000163863 0.000684735 19 8 0.000357215 -0.000397176 -0.000697733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003620289 RMS 0.000997971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004383355 RMS 0.000519151 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 11 10 13 12 15 14 17 18 16 19 20 21 22 DE= -1.63D-04 DEPred=-2.68D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.0607D-01 5.9064D-01 Trust test= 6.10D-01 RLast= 1.97D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00430 0.00441 0.00501 0.01074 0.01192 Eigenvalues --- 0.01490 0.01828 0.01877 0.01998 0.04381 Eigenvalues --- 0.04475 0.04567 0.04817 0.05323 0.07604 Eigenvalues --- 0.07769 0.08436 0.09530 0.10663 0.12115 Eigenvalues --- 0.12296 0.13295 0.14539 0.15962 0.16005 Eigenvalues --- 0.16039 0.16191 0.18489 0.20328 0.24118 Eigenvalues --- 0.24902 0.27329 0.27969 0.28563 0.29082 Eigenvalues --- 0.29686 0.30559 0.31140 0.31462 0.31574 Eigenvalues --- 0.32076 0.33133 0.35879 0.37069 0.37225 Eigenvalues --- 0.37256 0.42796 0.60296 0.76501 0.86592 Eigenvalues --- 1.02040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-4.70906997D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36622 0.18457 0.41417 0.03504 Iteration 1 RMS(Cart)= 0.00829000 RMS(Int)= 0.00005029 Iteration 2 RMS(Cart)= 0.00007492 RMS(Int)= 0.00001612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84975 -0.00028 0.00024 -0.00059 -0.00036 2.84939 R2 2.53970 -0.00108 -0.00170 -0.00009 -0.00177 2.53792 R3 2.04210 -0.00039 -0.00029 -0.00076 -0.00105 2.04105 R4 2.89196 -0.00032 0.00095 -0.00092 0.00001 2.89198 R5 2.09342 0.00007 0.00040 -0.00006 0.00034 2.09376 R6 2.73185 0.00031 -0.00116 0.00156 0.00040 2.73225 R7 2.82274 -0.00003 0.00134 -0.00086 0.00050 2.82324 R8 2.84726 -0.00029 0.00146 -0.00214 -0.00066 2.84659 R9 2.08816 -0.00019 0.00026 -0.00068 -0.00042 2.08773 R10 3.55438 0.00002 -0.00677 0.00374 -0.00303 3.55135 R11 2.04914 -0.00033 -0.00052 -0.00046 -0.00098 2.04816 R12 2.80874 -0.00074 0.00066 -0.00233 -0.00169 2.80706 R13 2.52446 -0.00438 -0.00371 -0.00025 -0.00396 2.52050 R14 2.52414 -0.00015 0.00003 -0.00005 -0.00002 2.52413 R15 2.04575 -0.00104 -0.00242 -0.00130 -0.00372 2.04203 R16 2.03967 0.00035 0.00175 -0.00004 0.00171 2.04138 R17 2.04415 -0.00033 -0.00012 -0.00028 -0.00039 2.04376 R18 2.04410 -0.00027 -0.00001 -0.00020 -0.00020 2.04390 R19 3.20766 -0.00037 0.00634 -0.00377 0.00257 3.21023 R20 2.75325 -0.00081 -0.00096 0.00004 -0.00091 2.75233 A1 2.00970 -0.00010 0.00027 -0.00099 -0.00073 2.00897 A2 2.08027 -0.00009 -0.00145 0.00057 -0.00087 2.07939 A3 2.19269 0.00019 0.00140 0.00045 0.00185 2.19454 A4 1.88999 -0.00003 -0.00025 0.00044 0.00018 1.89018 A5 2.00655 -0.00003 -0.00189 0.00130 -0.00058 2.00597 A6 1.90262 0.00002 0.00172 -0.00139 0.00032 1.90294 A7 1.99766 0.00008 0.00081 -0.00049 0.00032 1.99798 A8 1.85295 0.00011 -0.00004 0.00091 0.00089 1.85384 A9 1.80439 -0.00014 -0.00009 -0.00094 -0.00104 1.80335 A10 1.94189 -0.00001 -0.00124 0.00026 -0.00097 1.94092 A11 1.97414 0.00020 0.00062 0.00072 0.00134 1.97548 A12 1.82252 -0.00008 0.00082 0.00057 0.00139 1.82391 A13 1.98741 -0.00020 -0.00194 -0.00033 -0.00228 1.98514 A14 1.79441 0.00014 0.00210 -0.00124 0.00087 1.79528 A15 1.92750 -0.00006 0.00005 -0.00011 -0.00006 1.92743 A16 2.02697 0.00019 -0.00034 0.00055 0.00022 2.02718 A17 2.18354 0.00010 0.00179 -0.00033 0.00143 2.18497 A18 2.07229 -0.00030 -0.00152 -0.00049 -0.00203 2.07026 A19 1.95363 0.00020 -0.00082 0.00058 -0.00019 1.95344 A20 2.13773 -0.00019 -0.00043 -0.00010 -0.00045 2.13727 A21 2.19160 0.00000 0.00136 -0.00059 0.00085 2.19245 A22 1.96636 -0.00022 -0.00059 -0.00013 -0.00076 1.96561 A23 2.13900 -0.00001 -0.00044 0.00040 -0.00008 2.13892 A24 2.17713 0.00024 0.00141 0.00010 0.00148 2.17861 A25 2.15390 0.00051 0.00344 -0.00029 0.00315 2.15704 A26 2.16527 -0.00103 -0.00720 -0.00111 -0.00831 2.15695 A27 1.96396 0.00052 0.00378 0.00143 0.00521 1.96917 A28 2.15336 -0.00003 0.00018 0.00023 0.00041 2.15377 A29 2.15693 -0.00011 0.00014 -0.00001 0.00013 2.15707 A30 1.97289 0.00014 -0.00031 -0.00023 -0.00054 1.97235 A31 2.04480 -0.00019 -0.00287 0.00070 -0.00215 2.04266 A32 1.68764 -0.00006 0.00050 -0.00045 0.00007 1.68771 A33 1.85970 0.00017 0.00291 -0.00057 0.00234 1.86204 A34 1.95303 -0.00020 -0.00910 0.00399 -0.00513 1.94790 D1 -0.91989 0.00021 0.00405 0.00295 0.00701 -0.91287 D2 3.10465 0.00015 0.00470 0.00218 0.00688 3.11154 D3 1.08881 0.00033 0.00479 0.00353 0.00833 1.09713 D4 2.25477 0.00002 -0.00442 0.00234 -0.00208 2.25269 D5 -0.00388 -0.00004 -0.00378 0.00157 -0.00221 -0.00609 D6 -2.01972 0.00014 -0.00369 0.00292 -0.00077 -2.02049 D7 0.00876 -0.00023 -0.00907 -0.00352 -0.01258 -0.00382 D8 -3.10239 -0.00005 -0.00680 0.00671 -0.00007 -3.10246 D9 3.11484 -0.00003 0.00000 -0.00286 -0.00286 3.11198 D10 0.00370 0.00014 0.00227 0.00737 0.00965 0.01334 D11 0.94601 0.00019 0.00431 0.00123 0.00554 0.95155 D12 -2.17337 -0.00004 -0.01556 0.00605 -0.00953 -2.18290 D13 -3.07357 0.00019 0.00217 0.00299 0.00516 -3.06841 D14 0.09023 -0.00004 -0.01770 0.00781 -0.00991 0.08032 D15 -1.09495 0.00013 0.00245 0.00216 0.00462 -1.09033 D16 2.06886 -0.00010 -0.01742 0.00698 -0.01045 2.05840 D17 -0.93182 -0.00006 0.00720 -0.00306 0.00416 -0.92767 D18 1.10066 -0.00002 0.00774 -0.00275 0.00500 1.10566 D19 -3.07413 0.00005 0.00860 -0.00334 0.00526 -3.06886 D20 0.87710 0.00015 0.00672 0.00180 0.00853 0.88563 D21 -2.29290 -0.00001 0.00468 -0.00774 -0.00305 -2.29596 D22 3.14001 0.00004 0.00348 0.00220 0.00568 -3.13750 D23 -0.02999 -0.00012 0.00144 -0.00735 -0.00591 -0.03590 D24 -1.04676 0.00003 0.00441 0.00283 0.00723 -1.03953 D25 2.06643 -0.00013 0.00236 -0.00672 -0.00435 2.06207 D26 -0.78928 0.00027 0.00232 0.00172 0.00404 -0.78524 D27 2.39045 -0.00017 -0.01515 -0.00850 -0.02366 2.36679 D28 -3.04518 0.00017 0.00422 0.00077 0.00500 -3.04018 D29 0.13455 -0.00027 -0.01325 -0.00945 -0.02271 0.11185 D30 1.15256 0.00025 0.00382 0.00185 0.00568 1.15824 D31 -1.95090 -0.00019 -0.01365 -0.00837 -0.02202 -1.97292 D32 1.00082 -0.00001 0.00499 -0.00173 0.00325 1.00408 D33 -1.01079 0.00018 0.01383 -0.00570 0.00812 -1.00267 D34 -1.02834 -0.00003 0.00520 -0.00174 0.00345 -1.02489 D35 -3.03995 0.00016 0.01403 -0.00571 0.00831 -3.03164 D36 3.12825 0.00015 0.00624 -0.00058 0.00566 3.13390 D37 1.11664 0.00034 0.01508 -0.00455 0.01052 1.12716 D38 -0.10607 -0.00026 -0.00619 -0.00248 -0.00867 -0.11473 D39 2.99641 0.00018 0.01172 0.00801 0.01973 3.01614 D40 3.01249 -0.00003 0.01443 -0.00747 0.00695 3.01945 D41 -0.16822 0.00041 0.03235 0.00302 0.03536 -0.13286 D42 0.00038 -0.00030 -0.00596 -0.00326 -0.00923 -0.00885 D43 -3.13803 -0.00028 -0.00900 -0.00342 -0.01243 3.13273 D44 -3.11588 -0.00056 -0.02863 0.00221 -0.02641 3.14089 D45 0.02890 -0.00054 -0.03167 0.00206 -0.02961 -0.00071 D46 -0.03927 0.00024 0.01597 0.00590 0.02188 -0.01739 D47 3.11527 0.00027 0.01189 0.00308 0.01498 3.13025 D48 -3.13803 -0.00024 -0.00364 -0.00557 -0.00922 3.13593 D49 0.01651 -0.00021 -0.00772 -0.00839 -0.01611 0.00040 D50 -0.05735 -0.00012 -0.00940 0.00217 -0.00724 -0.06458 D51 1.87781 -0.00002 -0.00846 0.00243 -0.00603 1.87179 Item Value Threshold Converged? Maximum Force 0.004383 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.033942 0.001800 NO RMS Displacement 0.008286 0.001200 NO Predicted change in Energy=-7.831106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895719 0.283808 1.300587 2 6 0 -0.445672 0.156431 0.907277 3 6 0 -1.382058 2.622778 1.036785 4 6 0 -2.361435 1.542053 1.360629 5 1 0 -2.459304 -0.609003 1.528245 6 1 0 -3.364982 1.823084 1.658327 7 6 0 -0.228958 0.939641 -0.389505 8 6 0 -0.680724 2.349484 -0.268027 9 1 0 -1.814974 3.636903 1.105153 10 1 0 -0.056398 -0.880719 0.887662 11 6 0 -0.488360 3.294440 -1.192242 12 1 0 -0.830370 4.313874 -1.085121 13 1 0 0.020958 3.119517 -2.128692 14 6 0 0.298174 0.384232 -1.481588 15 1 0 0.616206 -0.648322 -1.530098 16 1 0 0.452104 0.918023 -2.409598 17 8 0 0.373073 0.800739 1.909767 18 16 0 -0.009402 2.408664 2.302377 19 8 0 -0.632132 2.506564 3.615363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507831 0.000000 3 C 2.409194 2.641299 0.000000 4 C 1.343010 2.407411 1.493994 0.000000 5 H 1.080078 2.241920 3.441859 2.159795 0.000000 6 H 2.157795 3.444442 2.226614 1.083840 2.598503 7 C 2.462644 1.530368 2.489356 2.823708 3.324229 8 C 2.864223 2.499214 1.506351 2.475733 3.891347 9 H 3.359755 3.745374 1.104781 2.179973 4.315308 10 H 2.215792 1.107971 3.748880 3.377383 2.501626 11 C 4.154366 3.775832 2.493670 3.618898 5.150003 12 H 4.802915 4.626227 2.768872 4.001105 5.806705 13 H 4.845085 4.267872 3.497921 4.509939 5.781587 14 C 3.544538 2.512345 3.765166 4.061067 4.201106 15 H 3.897616 2.777770 4.613247 4.692589 4.337484 16 H 4.436211 3.519614 4.260034 4.745527 5.129786 17 O 2.405356 1.445843 2.676268 2.885937 3.186736 18 S 3.012770 2.684993 1.879295 2.677678 3.963283 19 O 3.448983 3.590491 2.687928 3.000766 4.171496 6 7 8 9 10 6 H 0.000000 7 C 3.848212 0.000000 8 C 3.345621 1.485431 0.000000 9 H 2.449177 3.467660 2.197633 0.000000 10 H 4.341797 2.230391 3.487063 4.852711 0.000000 11 C 4.308781 2.501351 1.335710 2.674922 4.684501 12 H 4.489410 3.497288 2.132807 2.495002 5.610232 13 H 5.242790 2.799838 2.132459 3.754475 5.010615 14 C 5.034688 1.333789 2.508622 4.662241 2.709090 15 H 5.667783 2.129996 3.501670 5.587337 2.520311 16 H 5.651309 2.131921 2.814019 4.988529 3.790247 17 O 3.883486 2.380838 2.872610 3.671346 2.014062 18 S 3.466644 3.074485 2.657283 2.490383 3.581015 19 O 3.430102 4.319348 3.886869 2.996320 4.386971 11 12 13 14 15 11 C 0.000000 12 H 1.080597 0.000000 13 H 1.080250 1.800080 0.000000 14 C 3.028476 4.107661 2.824425 0.000000 15 H 4.108478 5.187868 3.861250 1.081511 0.000000 16 H 2.830863 3.864036 2.260834 1.081586 1.803854 17 O 4.072232 4.770718 4.670104 3.417657 3.740530 18 S 3.636807 3.972273 4.487828 4.302478 4.942106 19 O 4.873858 5.039863 5.813468 5.598989 6.163394 16 17 18 19 16 H 0.000000 17 O 4.321680 0.000000 18 S 4.963638 1.698780 0.000000 19 O 6.324491 2.613300 1.456472 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 0.166700 -1.371050 1.329066 2 6 0 -0.404397 -1.457346 -0.063757 3 6 0 0.336906 0.953633 0.719891 4 6 0 0.537684 -0.140149 1.717563 5 1 0 0.266305 -2.273846 1.913537 6 1 0 0.997633 0.102590 2.668475 7 6 0 -1.526910 -0.424564 -0.187663 8 6 0 -1.066399 0.940990 0.172471 9 1 0 0.661775 1.943283 1.088122 10 1 0 -0.681760 -2.478448 -0.392421 11 6 0 -1.790604 2.053685 0.025644 12 1 0 -1.437157 3.037491 0.299307 13 1 0 -2.794019 2.065152 -0.374315 14 6 0 -2.762339 -0.752394 -0.568759 15 1 0 -3.058851 -1.760676 -0.823936 16 1 0 -3.571033 -0.039349 -0.654842 17 8 0 0.611559 -1.065578 -1.014974 18 16 0 1.368821 0.433938 -0.762276 19 8 0 2.734958 0.271073 -0.284307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639849 0.9805862 0.8639014 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 351.2098382295 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004098 0.000380 -0.001949 Ang= 0.52 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) = -0.340800333008E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 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 -0.000175498 -0.000177192 -0.000274672 2 6 -0.000094191 -0.000075330 -0.000317301 3 6 -0.000406995 0.000085462 0.000022175 4 6 0.000066956 -0.000000963 0.000373395 5 1 0.000101588 0.000054124 0.000114712 6 1 0.000007746 0.000070325 -0.000076958 7 6 0.000693491 -0.000453868 -0.000825491 8 6 -0.000137769 -0.000377789 -0.000502056 9 1 0.000185878 0.000096180 -0.000133371 10 1 0.000063824 -0.000014886 -0.000017639 11 6 -0.000159901 0.000755875 0.000228664 12 1 0.000072722 -0.000278239 -0.000097977 13 1 0.000087357 -0.000178137 -0.000111090 14 6 -0.000510826 0.000380167 0.001011374 15 1 0.000000776 0.000097638 0.000042759 16 1 -0.000040011 -0.000005185 0.000075044 17 8 -0.000056841 0.000537832 0.000208039 18 16 0.000207568 -0.000385162 0.000497675 19 8 0.000094125 -0.000130852 -0.000217282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011374 RMS 0.000311874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338748 RMS 0.000166743 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 11 10 13 12 15 14 17 18 16 19 20 21 22 23 DE= -8.09D-05 DEPred=-7.83D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 1.7838D-01 2.6797D-01 Trust test= 1.03D+00 RLast= 8.93D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 0 ITU= 0 1 0 Eigenvalues --- 0.00434 0.00454 0.00502 0.01096 0.01342 Eigenvalues --- 0.01813 0.01866 0.02000 0.02154 0.04406 Eigenvalues --- 0.04471 0.04545 0.04807 0.05331 0.07656 Eigenvalues --- 0.07761 0.08378 0.09828 0.10635 0.12092 Eigenvalues --- 0.12329 0.13216 0.14340 0.15956 0.16004 Eigenvalues --- 0.16047 0.16180 0.18465 0.20331 0.24203 Eigenvalues --- 0.24921 0.27091 0.27820 0.28707 0.29076 Eigenvalues --- 0.29773 0.30980 0.31146 0.31465 0.31537 Eigenvalues --- 0.32007 0.33301 0.35126 0.37014 0.37075 Eigenvalues --- 0.37232 0.41680 0.60726 0.74023 0.80926 Eigenvalues --- 1.00125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.64713456D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83679 0.02796 0.02610 0.04616 0.06299 Iteration 1 RMS(Cart)= 0.00303219 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00004 0.00021 0.00005 0.00027 2.84966 R2 2.53792 0.00009 -0.00005 -0.00012 -0.00017 2.53776 R3 2.04105 -0.00007 0.00002 -0.00039 -0.00037 2.04068 R4 2.89198 -0.00011 0.00011 -0.00030 -0.00019 2.89178 R5 2.09376 0.00004 0.00007 0.00009 0.00015 2.09392 R6 2.73225 0.00019 -0.00038 0.00099 0.00061 2.73286 R7 2.82324 0.00002 0.00030 -0.00017 0.00013 2.82337 R8 2.84659 0.00027 0.00045 0.00030 0.00075 2.84734 R9 2.08773 0.00001 0.00015 -0.00016 -0.00001 2.08772 R10 3.55135 0.00037 -0.00149 0.00156 0.00006 3.55142 R11 2.04816 -0.00001 -0.00005 -0.00013 -0.00018 2.04798 R12 2.80706 0.00001 0.00009 0.00019 0.00028 2.80734 R13 2.52050 -0.00134 -0.00024 -0.00176 -0.00200 2.51849 R14 2.52413 0.00020 0.00007 0.00012 0.00019 2.52432 R15 2.04203 -0.00030 -0.00029 -0.00084 -0.00113 2.04090 R16 2.04138 0.00017 0.00028 0.00023 0.00052 2.04189 R17 2.04376 -0.00009 0.00000 -0.00012 -0.00012 2.04364 R18 2.04390 -0.00007 0.00001 -0.00006 -0.00005 2.04386 R19 3.21023 -0.00043 0.00166 -0.00187 -0.00021 3.21002 R20 2.75233 -0.00024 -0.00001 -0.00018 -0.00019 2.75214 A1 2.00897 -0.00006 0.00017 -0.00027 -0.00010 2.00887 A2 2.07939 0.00000 -0.00029 0.00004 -0.00027 2.07913 A3 2.19454 0.00006 0.00011 -0.00003 0.00006 2.19460 A4 1.89018 0.00007 0.00001 0.00019 0.00020 1.89037 A5 2.00597 0.00002 -0.00037 0.00089 0.00053 2.00650 A6 1.90294 -0.00009 0.00052 -0.00062 -0.00010 1.90284 A7 1.99798 -0.00005 0.00005 -0.00033 -0.00029 1.99770 A8 1.85384 0.00004 -0.00029 0.00043 0.00014 1.85398 A9 1.80335 0.00001 0.00012 -0.00066 -0.00054 1.80281 A10 1.94092 0.00003 -0.00044 0.00036 -0.00007 1.94085 A11 1.97548 0.00009 0.00017 0.00147 0.00165 1.97713 A12 1.82391 -0.00014 -0.00005 -0.00146 -0.00150 1.82241 A13 1.98514 -0.00009 -0.00056 -0.00121 -0.00177 1.98336 A14 1.79528 0.00008 0.00101 0.00091 0.00192 1.79720 A15 1.92743 0.00002 0.00000 -0.00019 -0.00019 1.92724 A16 2.02718 0.00001 -0.00026 0.00030 0.00004 2.02723 A17 2.18497 0.00008 0.00041 0.00007 0.00048 2.18545 A18 2.07026 -0.00009 -0.00011 -0.00021 -0.00033 2.06993 A19 1.95344 0.00010 -0.00013 0.00007 -0.00006 1.95338 A20 2.13727 -0.00015 -0.00007 -0.00032 -0.00039 2.13688 A21 2.19245 0.00005 0.00020 0.00025 0.00045 2.19291 A22 1.96561 -0.00012 0.00007 -0.00003 0.00005 1.96566 A23 2.13892 0.00001 -0.00024 -0.00018 -0.00041 2.13851 A24 2.17861 0.00011 0.00014 0.00020 0.00035 2.17896 A25 2.15704 0.00018 0.00042 0.00052 0.00094 2.15798 A26 2.15695 -0.00025 -0.00078 -0.00098 -0.00176 2.15520 A27 1.96917 0.00007 0.00036 0.00045 0.00082 1.96999 A28 2.15377 -0.00001 0.00000 0.00024 0.00024 2.15401 A29 2.15707 -0.00004 0.00003 0.00001 0.00004 2.15711 A30 1.97235 0.00005 -0.00004 -0.00024 -0.00028 1.97207 A31 2.04266 0.00012 -0.00050 0.00069 0.00020 2.04286 A32 1.68771 -0.00002 0.00002 -0.00021 -0.00019 1.68752 A33 1.86204 0.00003 0.00060 -0.00046 0.00014 1.86218 A34 1.94790 -0.00001 -0.00194 0.00072 -0.00122 1.94668 D1 -0.91287 -0.00004 -0.00036 -0.00251 -0.00287 -0.91575 D2 3.11154 -0.00005 -0.00014 -0.00295 -0.00308 3.10845 D3 1.09713 0.00000 -0.00043 -0.00223 -0.00265 1.09448 D4 2.25269 0.00003 -0.00044 0.00839 0.00795 2.26064 D5 -0.00609 0.00003 -0.00022 0.00796 0.00775 0.00166 D6 -2.02049 0.00007 -0.00050 0.00868 0.00818 -2.01231 D7 -0.00382 0.00006 0.00023 0.00416 0.00440 0.00057 D8 -3.10246 -0.00001 -0.00118 -0.00026 -0.00143 -3.10389 D9 3.11198 -0.00002 0.00031 -0.00758 -0.00726 3.10471 D10 0.01334 -0.00009 -0.00110 -0.01200 -0.01309 0.00025 D11 0.95155 -0.00002 -0.00063 -0.00142 -0.00205 0.94950 D12 -2.18290 -0.00001 -0.00162 -0.00231 -0.00393 -2.18683 D13 -3.06841 0.00002 -0.00108 -0.00031 -0.00139 -3.06980 D14 0.08032 0.00003 -0.00207 -0.00120 -0.00327 0.07705 D15 -1.09033 0.00003 -0.00108 -0.00102 -0.00210 -1.09243 D16 2.05840 0.00004 -0.00208 -0.00191 -0.00398 2.05442 D17 -0.92767 -0.00005 0.00124 -0.00136 -0.00012 -0.92779 D18 1.10566 0.00001 0.00134 -0.00121 0.00013 1.10579 D19 -3.06886 -0.00003 0.00133 -0.00172 -0.00038 -3.06925 D20 0.88563 -0.00004 0.00034 -0.00280 -0.00245 0.88317 D21 -2.29596 0.00002 0.00166 0.00132 0.00299 -2.29297 D22 -3.13750 -0.00006 -0.00067 -0.00289 -0.00356 -3.14107 D23 -0.03590 0.00001 0.00065 0.00123 0.00188 -0.03402 D24 -1.03953 -0.00007 -0.00061 -0.00326 -0.00387 -1.04340 D25 2.06207 -0.00001 0.00071 0.00086 0.00158 2.06365 D26 -0.78524 -0.00005 -0.00125 -0.00112 -0.00238 -0.78762 D27 2.36679 0.00004 -0.00039 -0.00105 -0.00145 2.36534 D28 -3.04018 -0.00012 -0.00063 -0.00245 -0.00308 -3.04326 D29 0.11185 -0.00003 0.00023 -0.00238 -0.00215 0.10970 D30 1.15824 -0.00016 -0.00097 -0.00218 -0.00316 1.15508 D31 -1.97292 -0.00006 -0.00011 -0.00212 -0.00222 -1.97514 D32 1.00408 0.00008 0.00104 -0.00008 0.00095 1.00503 D33 -1.00267 0.00009 0.00297 -0.00066 0.00230 -1.00036 D34 -1.02489 0.00007 0.00113 -0.00029 0.00084 -1.02406 D35 -3.03164 0.00008 0.00306 -0.00087 0.00219 -3.02945 D36 3.13390 0.00011 0.00121 0.00070 0.00191 3.13582 D37 1.12716 0.00013 0.00314 0.00013 0.00327 1.13043 D38 -0.11473 0.00008 0.00125 0.00272 0.00397 -0.11076 D39 3.01614 -0.00001 0.00036 0.00265 0.00301 3.01916 D40 3.01945 0.00007 0.00228 0.00364 0.00592 3.02537 D41 -0.13286 -0.00003 0.00140 0.00356 0.00496 -0.12790 D42 -0.00885 -0.00004 0.00012 -0.00024 -0.00012 -0.00897 D43 3.13273 -0.00002 -0.00042 0.00051 0.00009 3.13282 D44 3.14089 -0.00003 -0.00101 -0.00125 -0.00227 3.13863 D45 -0.00071 -0.00001 -0.00155 -0.00050 -0.00205 -0.00277 D46 -0.01739 -0.00009 -0.00219 0.00078 -0.00141 -0.01880 D47 3.13025 -0.00004 -0.00251 0.00224 -0.00026 3.12999 D48 3.13593 0.00001 -0.00122 0.00086 -0.00036 3.13558 D49 0.00040 0.00007 -0.00154 0.00232 0.00078 0.00118 D50 -0.06458 -0.00002 -0.00133 0.00153 0.00020 -0.06438 D51 1.87179 -0.00001 -0.00118 0.00112 -0.00007 1.87172 Item Value Threshold Converged? Maximum Force 0.001339 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.010662 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-6.204666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897746 0.284662 1.298456 2 6 0 -0.447561 0.155858 0.905580 3 6 0 -1.380727 2.623216 1.037361 4 6 0 -2.360934 1.543547 1.362538 5 1 0 -2.460123 -0.607057 1.532373 6 1 0 -3.364276 1.825970 1.659263 7 6 0 -0.229155 0.939606 -0.390472 8 6 0 -0.681836 2.349321 -0.269094 9 1 0 -1.810959 3.638508 1.105238 10 1 0 -0.058883 -0.881593 0.885414 11 6 0 -0.491545 3.294346 -1.193816 12 1 0 -0.834006 4.313079 -1.087522 13 1 0 0.016431 3.117662 -2.130979 14 6 0 0.301535 0.385395 -1.480145 15 1 0 0.621848 -0.646430 -1.527761 16 1 0 0.456987 0.919233 -2.407845 17 8 0 0.371628 0.798413 1.909298 18 16 0 -0.008758 2.406379 2.303285 19 8 0 -0.631895 2.502073 3.616128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507973 0.000000 3 C 2.409214 2.641216 0.000000 4 C 1.342922 2.407382 1.494065 0.000000 5 H 1.079883 2.241722 3.441627 2.159579 0.000000 6 H 2.157897 3.444494 2.226394 1.083745 2.598694 7 C 2.462849 1.530266 2.489853 2.825291 3.326668 8 C 2.863297 2.499205 1.506749 2.476058 3.892012 9 H 3.360528 3.745340 1.104774 2.181177 4.316095 10 H 2.216342 1.108053 3.748872 3.377631 2.501975 11 C 4.152953 3.776176 2.493834 3.618682 5.150568 12 H 4.801310 4.626477 2.769417 4.000576 5.806535 13 H 4.842622 4.267115 3.497843 4.509364 5.781609 14 C 3.545082 2.511078 3.765060 4.063361 4.205589 15 H 3.899076 2.776409 4.613105 4.695404 4.343330 16 H 4.436679 3.518484 4.260304 4.748288 5.134629 17 O 2.405645 1.446166 2.675991 2.884626 3.183745 18 S 3.013244 2.685325 1.879329 2.676231 3.960339 19 O 3.448318 3.589676 2.688023 2.997835 4.165470 6 7 8 9 10 6 H 0.000000 7 C 3.849161 0.000000 8 C 3.344838 1.485580 0.000000 9 H 2.450516 3.467467 2.196750 0.000000 10 H 4.342276 2.230166 3.487085 4.852773 0.000000 11 C 4.306828 2.501802 1.335812 2.673004 4.684961 12 H 4.486959 3.497434 2.132915 2.493528 5.610517 13 H 5.240571 2.798858 2.131793 3.752831 5.009824 14 C 5.036795 1.332729 2.508120 4.661499 2.707587 15 H 5.670897 2.129118 3.501194 5.586764 2.518354 16 H 5.653812 2.130962 2.813596 4.987965 3.788753 17 O 3.882701 2.381138 2.874108 3.671014 2.013975 18 S 3.465708 3.075114 2.659591 2.490258 3.581010 19 O 3.428168 4.319300 3.888545 2.997707 4.385697 11 12 13 14 15 11 C 0.000000 12 H 1.079998 0.000000 13 H 1.080524 1.800296 0.000000 14 C 3.028689 4.107348 2.823146 0.000000 15 H 4.108635 5.187490 3.859896 1.081449 0.000000 16 H 2.831032 3.863691 2.259167 1.081562 1.803615 17 O 4.074809 4.773612 4.672144 3.415233 3.736784 18 S 3.640231 3.976696 4.491020 4.300581 4.939050 19 O 4.876777 5.044296 5.816229 5.596750 6.159914 16 17 18 19 16 H 0.000000 17 O 4.319677 0.000000 18 S 4.962184 1.698669 0.000000 19 O 6.322919 2.612047 1.456370 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 0.167748 -1.365459 1.334327 2 6 0 -0.403357 -1.457585 -0.058272 3 6 0 0.336097 0.956934 0.715891 4 6 0 0.540512 -0.133306 1.716801 5 1 0 0.275157 -2.266955 1.919063 6 1 0 0.999552 0.114070 2.666849 7 6 0 -1.526998 -0.426680 -0.186250 8 6 0 -1.068737 0.940444 0.171407 9 1 0 0.658834 1.949171 1.078975 10 1 0 -0.679597 -2.480103 -0.383738 11 6 0 -1.795085 2.051804 0.024130 12 1 0 -1.444137 3.036369 0.295908 13 1 0 -2.799499 2.059088 -0.374154 14 6 0 -2.759758 -0.756965 -0.570155 15 1 0 -3.053860 -1.765913 -0.825226 16 1 0 -3.569526 -0.045563 -0.659356 17 8 0 0.612539 -1.068405 -1.011104 18 16 0 1.368441 0.432672 -0.764411 19 8 0 2.734396 0.271151 -0.285773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641018 0.9803789 0.8639188 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 351.2150110562 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001410 -0.000116 -0.000581 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) = -0.340841088021E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9990 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 0.000285744 -0.000163134 0.000564028 2 6 -0.000131605 -0.000052270 -0.000251426 3 6 -0.000283698 0.000042607 -0.000153893 4 6 -0.000124545 0.000183774 -0.000300713 5 1 -0.000061994 -0.000054737 -0.000199017 6 1 0.000006640 0.000056218 0.000104368 7 6 0.000197903 0.000260318 0.000355218 8 6 -0.000123064 -0.000269113 -0.000177016 9 1 0.000070222 0.000028203 -0.000031156 10 1 -0.000008677 0.000005211 -0.000002204 11 6 -0.000064573 0.000213471 0.000130618 12 1 0.000025446 -0.000046804 -0.000048173 13 1 0.000037893 -0.000061711 -0.000066593 14 6 -0.000000958 -0.000114895 -0.000145251 15 1 0.000001439 0.000001985 0.000000693 16 1 -0.000002726 0.000008364 -0.000008294 17 8 -0.000120047 0.000446729 0.000045306 18 16 0.000259992 -0.000428318 0.000286586 19 8 0.000036610 -0.000055896 -0.000103079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564028 RMS 0.000180404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392442 RMS 0.000072046 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 11 10 13 12 15 14 17 18 16 19 20 21 22 23 24 DE= -4.08D-06 DEPred=-6.20D-06 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.0000D-01 8.2080D-02 Trust test= 6.57D-01 RLast= 2.74D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 -1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00434 0.00476 0.00679 0.01239 0.01470 Eigenvalues --- 0.01818 0.01883 0.01983 0.02220 0.04399 Eigenvalues --- 0.04445 0.04555 0.04762 0.05285 0.07301 Eigenvalues --- 0.07759 0.08402 0.09659 0.10381 0.11605 Eigenvalues --- 0.12314 0.13177 0.13993 0.15963 0.16000 Eigenvalues --- 0.16043 0.16215 0.18464 0.20254 0.23594 Eigenvalues --- 0.24865 0.25377 0.27715 0.28801 0.29054 Eigenvalues --- 0.29831 0.30460 0.31186 0.31462 0.31599 Eigenvalues --- 0.31994 0.33057 0.34961 0.37070 0.37132 Eigenvalues --- 0.37232 0.39902 0.61142 0.72440 0.82035 Eigenvalues --- 0.99516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.54606946D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80922 0.37915 -0.07736 -0.03793 -0.07308 Iteration 1 RMS(Cart)= 0.00161229 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84966 -0.00005 -0.00015 0.00015 0.00001 2.84966 R2 2.53776 0.00021 -0.00002 0.00045 0.00043 2.53819 R3 2.04068 0.00003 -0.00009 -0.00006 -0.00016 2.04053 R4 2.89178 -0.00006 -0.00013 -0.00014 -0.00028 2.89151 R5 2.09392 -0.00001 -0.00003 0.00006 0.00003 2.09395 R6 2.73286 0.00002 0.00015 0.00020 0.00035 2.73320 R7 2.82337 -0.00005 -0.00015 -0.00005 -0.00020 2.82317 R8 2.84734 0.00005 -0.00052 0.00081 0.00030 2.84764 R9 2.08772 0.00000 -0.00012 0.00005 -0.00007 2.08765 R10 3.55142 0.00030 0.00050 0.00071 0.00120 3.55262 R11 2.04798 0.00004 -0.00008 0.00009 0.00001 2.04799 R12 2.80734 -0.00010 -0.00053 0.00028 -0.00024 2.80710 R13 2.51849 0.00017 0.00025 -0.00087 -0.00062 2.51787 R14 2.52432 0.00006 -0.00004 0.00037 0.00033 2.52465 R15 2.04090 -0.00006 -0.00013 -0.00052 -0.00065 2.04025 R16 2.04189 0.00009 -0.00005 0.00045 0.00040 2.04229 R17 2.04364 0.00000 -0.00004 -0.00005 -0.00008 2.04356 R18 2.04386 0.00001 -0.00003 0.00002 -0.00001 2.04384 R19 3.21002 -0.00039 -0.00046 -0.00105 -0.00151 3.20851 R20 2.75214 -0.00011 0.00003 -0.00029 -0.00025 2.75189 A1 2.00887 -0.00005 -0.00016 0.00013 -0.00004 2.00883 A2 2.07913 0.00001 0.00012 -0.00010 0.00001 2.07914 A3 2.19460 0.00005 0.00012 0.00015 0.00026 2.19485 A4 1.89037 0.00009 0.00005 0.00128 0.00133 1.89170 A5 2.00650 -0.00003 0.00010 0.00026 0.00036 2.00686 A6 1.90284 -0.00006 -0.00018 -0.00111 -0.00129 1.90155 A7 1.99770 -0.00002 -0.00003 -0.00033 -0.00036 1.99733 A8 1.85398 -0.00003 0.00013 -0.00026 -0.00014 1.85385 A9 1.80281 0.00003 -0.00008 -0.00006 -0.00014 1.80267 A10 1.94085 0.00005 0.00000 -0.00047 -0.00047 1.94038 A11 1.97713 0.00001 -0.00013 0.00127 0.00114 1.97827 A12 1.82241 -0.00007 0.00041 -0.00102 -0.00061 1.82179 A13 1.98336 -0.00002 0.00017 -0.00100 -0.00083 1.98253 A14 1.79720 -0.00002 -0.00046 0.00149 0.00103 1.79822 A15 1.92724 0.00004 0.00001 -0.00028 -0.00026 1.92698 A16 2.02723 -0.00003 0.00007 -0.00018 -0.00011 2.02711 A17 2.18545 0.00006 -0.00009 0.00040 0.00031 2.18576 A18 2.06993 -0.00003 -0.00008 -0.00028 -0.00036 2.06957 A19 1.95338 0.00005 0.00012 0.00034 0.00045 1.95383 A20 2.13688 -0.00004 0.00005 -0.00052 -0.00048 2.13640 A21 2.19291 -0.00001 -0.00015 0.00017 0.00001 2.19291 A22 1.96566 -0.00003 -0.00004 -0.00019 -0.00023 1.96542 A23 2.13851 0.00000 0.00012 -0.00009 0.00001 2.13852 A24 2.17896 0.00002 -0.00002 0.00026 0.00023 2.17918 A25 2.15798 0.00009 -0.00014 0.00098 0.00084 2.15882 A26 2.15520 -0.00009 -0.00010 -0.00106 -0.00116 2.15403 A27 1.96999 0.00000 0.00025 0.00007 0.00032 1.97031 A28 2.15401 0.00000 0.00001 0.00014 0.00015 2.15415 A29 2.15711 -0.00001 0.00000 -0.00003 -0.00003 2.15708 A30 1.97207 0.00000 0.00000 -0.00011 -0.00012 1.97196 A31 2.04286 0.00011 0.00001 0.00002 0.00003 2.04289 A32 1.68752 -0.00002 -0.00004 0.00029 0.00024 1.68777 A33 1.86218 0.00001 -0.00003 -0.00005 -0.00008 1.86210 A34 1.94668 0.00001 0.00070 -0.00055 0.00015 1.94683 D1 -0.91575 0.00009 0.00117 0.00153 0.00270 -0.91304 D2 3.10845 0.00005 0.00108 0.00066 0.00174 3.11019 D3 1.09448 0.00008 0.00125 0.00132 0.00257 1.09706 D4 2.26064 -0.00004 -0.00113 -0.00350 -0.00463 2.25602 D5 0.00166 -0.00007 -0.00122 -0.00437 -0.00559 -0.00393 D6 -2.01231 -0.00005 -0.00105 -0.00371 -0.00475 -2.01707 D7 0.00057 -0.00006 -0.00165 -0.00096 -0.00261 -0.00204 D8 -3.10389 0.00000 0.00147 0.00098 0.00246 -3.10143 D9 3.10471 0.00007 0.00082 0.00445 0.00527 3.10998 D10 0.00025 0.00013 0.00395 0.00639 0.01034 0.01059 D11 0.94950 -0.00004 0.00061 -0.00318 -0.00257 0.94693 D12 -2.18683 0.00000 0.00164 -0.00044 0.00120 -2.18563 D13 -3.06980 -0.00001 0.00077 -0.00198 -0.00122 -3.07102 D14 0.07705 0.00003 0.00180 0.00076 0.00256 0.07961 D15 -1.09243 0.00000 0.00073 -0.00239 -0.00166 -1.09409 D16 2.05442 0.00004 0.00176 0.00035 0.00211 2.05653 D17 -0.92779 -0.00005 -0.00037 -0.00019 -0.00056 -0.92835 D18 1.10579 0.00001 -0.00033 0.00062 0.00028 1.10608 D19 -3.06925 0.00000 -0.00035 0.00009 -0.00026 -3.06951 D20 0.88317 0.00001 0.00098 0.00122 0.00219 0.88536 D21 -2.29297 -0.00004 -0.00193 -0.00058 -0.00251 -2.29548 D22 -3.14107 0.00004 0.00109 0.00052 0.00161 -3.13945 D23 -0.03402 -0.00002 -0.00182 -0.00127 -0.00309 -0.03711 D24 -1.04340 0.00005 0.00130 0.00022 0.00152 -1.04188 D25 2.06365 0.00000 -0.00161 -0.00158 -0.00318 2.06047 D26 -0.78762 -0.00003 0.00066 -0.00287 -0.00220 -0.78982 D27 2.36534 0.00001 -0.00175 -0.00067 -0.00241 2.36293 D28 -3.04326 -0.00007 0.00071 -0.00337 -0.00266 -3.04593 D29 0.10970 -0.00002 -0.00170 -0.00117 -0.00287 0.10682 D30 1.15508 -0.00010 0.00090 -0.00347 -0.00257 1.15251 D31 -1.97514 -0.00006 -0.00151 -0.00127 -0.00278 -1.97792 D32 1.00503 0.00006 -0.00035 0.00082 0.00047 1.00550 D33 -1.00036 0.00005 -0.00108 0.00131 0.00023 -1.00013 D34 -1.02406 0.00004 -0.00032 0.00113 0.00081 -1.02325 D35 -3.02945 0.00004 -0.00105 0.00162 0.00057 -3.02888 D36 3.13582 0.00005 -0.00025 0.00158 0.00132 3.13714 D37 1.13043 0.00005 -0.00098 0.00207 0.00108 1.13151 D38 -0.11076 0.00004 -0.00117 0.00377 0.00260 -0.10816 D39 3.01916 0.00000 0.00130 0.00151 0.00281 3.02197 D40 3.02537 0.00000 -0.00224 0.00092 -0.00132 3.02405 D41 -0.12790 -0.00005 0.00023 -0.00134 -0.00111 -0.12901 D42 -0.00897 -0.00003 -0.00028 -0.00274 -0.00302 -0.01199 D43 3.13282 -0.00003 -0.00045 -0.00163 -0.00208 3.13074 D44 3.13863 0.00002 0.00090 0.00039 0.00129 3.13991 D45 -0.00277 0.00002 0.00073 0.00150 0.00223 -0.00054 D46 -0.01880 -0.00003 0.00135 -0.00186 -0.00051 -0.01931 D47 3.12999 -0.00002 0.00050 -0.00043 0.00008 3.13007 D48 3.13558 0.00002 -0.00136 0.00062 -0.00074 3.13483 D49 0.00118 0.00003 -0.00221 0.00205 -0.00016 0.00102 D50 -0.06438 -0.00003 0.00013 -0.00045 -0.00032 -0.06470 D51 1.87172 -0.00002 0.00027 -0.00052 -0.00025 1.87147 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.007270 0.001800 NO RMS Displacement 0.001612 0.001200 NO Predicted change in Energy=-3.603905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897246 0.285140 1.299408 2 6 0 -0.447353 0.156036 0.905532 3 6 0 -1.379953 2.623565 1.037597 4 6 0 -2.360680 1.544257 1.361908 5 1 0 -2.461051 -0.606822 1.528526 6 1 0 -3.363100 1.827429 1.661046 7 6 0 -0.227391 0.940421 -0.389697 8 6 0 -0.681448 2.349637 -0.269240 9 1 0 -1.808675 3.639467 1.105306 10 1 0 -0.058570 -0.881384 0.884870 11 6 0 -0.492965 3.294371 -1.194883 12 1 0 -0.836652 4.312487 -1.090149 13 1 0 0.014871 3.116435 -2.132128 14 6 0 0.301860 0.385620 -1.479367 15 1 0 0.622250 -0.646145 -1.526792 16 1 0 0.456856 0.919058 -2.407365 17 8 0 0.371310 0.797830 1.910429 18 16 0 -0.008842 2.404850 2.305070 19 8 0 -0.633196 2.499939 3.617230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507977 0.000000 3 C 2.409226 2.641190 0.000000 4 C 1.343151 2.407542 1.493957 0.000000 5 H 1.079800 2.241663 3.441683 2.159856 0.000000 6 H 2.158278 3.444696 2.226071 1.083750 2.599390 7 C 2.463917 1.530119 2.489687 2.825538 3.326076 8 C 2.863734 2.499356 1.506907 2.475703 3.890964 9 H 3.361106 3.745317 1.104738 2.181848 4.316906 10 H 2.216607 1.108070 3.748872 3.378019 2.502318 11 C 4.153187 3.776635 2.494132 3.617795 5.148750 12 H 4.801496 4.627136 2.770368 3.999793 5.804803 13 H 4.842299 4.266731 3.497944 4.508134 5.778686 14 C 3.545103 2.510334 3.764572 4.062562 4.203099 15 H 3.899045 2.775562 4.612582 4.694712 4.340882 16 H 4.436645 3.517824 4.259926 4.747294 5.131640 17 O 2.404692 1.446349 2.676203 2.884753 3.184520 18 S 3.011743 2.684802 1.879965 2.676064 3.960621 19 O 3.446079 3.589112 2.688389 2.997334 4.166018 6 7 8 9 10 6 H 0.000000 7 C 3.850325 0.000000 8 C 3.345140 1.485452 0.000000 9 H 2.451237 3.467037 2.196288 0.000000 10 H 4.342814 2.229797 3.487039 4.852788 0.000000 11 C 4.306497 2.501986 1.335987 2.672275 4.685189 12 H 4.486371 3.497522 2.133251 2.493553 5.610918 13 H 5.240266 2.798176 2.131475 3.752314 5.009014 14 C 5.037156 1.332401 2.507721 4.660732 2.706442 15 H 5.671321 2.128865 3.500825 5.586037 2.516936 16 H 5.654128 2.130641 2.813160 4.987195 3.787620 17 O 3.881762 2.381041 2.875302 3.670894 2.014032 18 S 3.463990 3.074750 2.661300 2.490605 3.580331 19 O 3.425099 4.318824 3.889675 2.998339 4.385126 11 12 13 14 15 11 C 0.000000 12 H 1.079653 0.000000 13 H 1.080734 1.800376 0.000000 14 C 3.028781 4.107066 2.822376 0.000000 15 H 4.108715 5.187204 3.859060 1.081405 0.000000 16 H 2.830969 3.863105 2.258222 1.081554 1.803504 17 O 4.077088 4.776552 4.673889 3.415473 3.736646 18 S 3.643528 3.981440 4.493956 4.300673 4.938624 19 O 4.879264 5.048380 5.818520 5.596426 6.159135 16 17 18 19 16 H 0.000000 17 O 4.320342 0.000000 18 S 4.963012 1.697872 0.000000 19 O 6.323222 2.611394 1.456236 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 0.169749 -1.362034 1.336398 2 6 0 -0.402217 -1.457561 -0.055623 3 6 0 0.334774 0.959359 0.713287 4 6 0 0.539666 -0.128162 1.716893 5 1 0 0.273590 -2.261459 1.924803 6 1 0 1.000801 0.121755 2.665265 7 6 0 -1.526247 -0.427763 -0.187288 8 6 0 -1.070362 0.940314 0.169226 9 1 0 0.656187 1.953234 1.072942 10 1 0 -0.677796 -2.480884 -0.379175 11 6 0 -1.798696 2.050549 0.021690 12 1 0 -1.450359 3.035796 0.292985 13 1 0 -2.803427 2.054742 -0.376412 14 6 0 -2.758584 -0.760690 -0.569121 15 1 0 -3.051366 -1.770440 -0.822346 16 1 0 -3.569462 -0.050676 -0.659209 17 8 0 0.614320 -1.070063 -1.008735 18 16 0 1.368959 0.431258 -0.765171 19 8 0 2.734428 0.271781 -0.284875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646282 0.9801574 0.8637347 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 351.2156822151 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001020 0.000114 -0.000440 Ang= 0.13 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) = -0.340866780497E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9990 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 0.000032776 0.000040849 -0.000199323 2 6 -0.000028110 -0.000033345 0.000079565 3 6 -0.000124156 0.000030241 -0.000253490 4 6 0.000068382 0.000024693 0.000148464 5 1 -0.000012639 -0.000041460 0.000055754 6 1 -0.000047386 -0.000003152 -0.000040190 7 6 -0.000319517 0.000315450 0.000544006 8 6 -0.000045475 0.000023013 -0.000037845 9 1 0.000011638 -0.000012897 0.000027920 10 1 -0.000046963 -0.000005003 0.000015744 11 6 0.000006892 -0.000195097 0.000144834 12 1 -0.000008951 0.000063799 0.000005889 13 1 0.000001499 0.000008232 -0.000015900 14 6 0.000291712 -0.000243293 -0.000502041 15 1 0.000001949 -0.000041029 -0.000014802 16 1 0.000016344 0.000016059 -0.000037504 17 8 0.000014206 0.000272182 -0.000021611 18 16 0.000222649 -0.000192903 0.000105523 19 8 -0.000034851 -0.000026339 -0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544006 RMS 0.000151656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688201 RMS 0.000078027 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 11 10 13 12 15 14 17 18 16 19 20 21 22 23 24 25 DE= -2.57D-06 DEPred=-3.60D-06 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 3.0000D-01 5.9890D-02 Trust test= 7.13D-01 RLast= 2.00D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.00435 0.00477 0.00687 0.01317 0.01712 Eigenvalues --- 0.01824 0.01963 0.02030 0.02244 0.04272 Eigenvalues --- 0.04430 0.04544 0.04812 0.05344 0.07149 Eigenvalues --- 0.07764 0.08346 0.09435 0.10416 0.11331 Eigenvalues --- 0.12328 0.13335 0.13777 0.15963 0.16000 Eigenvalues --- 0.16049 0.16299 0.18486 0.20167 0.21709 Eigenvalues --- 0.24663 0.24983 0.27709 0.28652 0.29099 Eigenvalues --- 0.29841 0.30164 0.31164 0.31460 0.31620 Eigenvalues --- 0.31872 0.33201 0.35822 0.37074 0.37232 Eigenvalues --- 0.37527 0.39330 0.61170 0.79322 0.88766 Eigenvalues --- 1.02293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.37602652D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82250 0.16972 -0.01324 0.01990 0.00113 Iteration 1 RMS(Cart)= 0.00058380 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84966 -0.00005 0.00000 -0.00021 -0.00021 2.84946 R2 2.53819 -0.00001 -0.00004 0.00019 0.00015 2.53834 R3 2.04053 0.00005 0.00005 0.00003 0.00009 2.04061 R4 2.89151 -0.00001 0.00005 -0.00032 -0.00026 2.89124 R5 2.09395 -0.00001 -0.00001 -0.00003 -0.00004 2.09390 R6 2.73320 0.00005 -0.00008 0.00032 0.00024 2.73345 R7 2.82317 -0.00002 0.00003 -0.00021 -0.00019 2.82298 R8 2.84764 -0.00009 -0.00004 -0.00011 -0.00015 2.84749 R9 2.08765 -0.00001 0.00002 -0.00013 -0.00011 2.08754 R10 3.55262 0.00017 -0.00015 0.00097 0.00082 3.55344 R11 2.04799 0.00003 0.00002 0.00006 0.00008 2.04807 R12 2.80710 -0.00006 0.00008 -0.00046 -0.00038 2.80672 R13 2.51787 0.00069 0.00021 0.00062 0.00083 2.51870 R14 2.52465 -0.00018 -0.00006 -0.00019 -0.00025 2.52440 R15 2.04025 0.00006 0.00020 -0.00021 0.00000 2.04025 R16 2.04229 0.00001 -0.00011 0.00023 0.00012 2.04241 R17 2.04356 0.00004 0.00002 -0.00001 0.00002 2.04358 R18 2.04384 0.00004 0.00001 0.00003 0.00004 2.04388 R19 3.20851 -0.00020 0.00022 -0.00122 -0.00100 3.20751 R20 2.75189 0.00001 0.00007 -0.00025 -0.00018 2.75170 A1 2.00883 0.00000 0.00002 -0.00007 -0.00005 2.00878 A2 2.07914 0.00000 0.00002 -0.00014 -0.00012 2.07902 A3 2.19485 0.00000 -0.00008 0.00019 0.00011 2.19496 A4 1.89170 -0.00001 -0.00024 0.00027 0.00002 1.89173 A5 2.00686 -0.00002 -0.00006 -0.00011 -0.00017 2.00669 A6 1.90155 0.00003 0.00022 0.00000 0.00022 1.90177 A7 1.99733 0.00002 0.00006 0.00018 0.00024 1.99758 A8 1.85385 -0.00003 0.00001 -0.00037 -0.00037 1.85348 A9 1.80267 0.00001 0.00005 -0.00002 0.00003 1.80270 A10 1.94038 0.00000 0.00011 0.00010 0.00020 1.94058 A11 1.97827 -0.00001 -0.00024 0.00028 0.00004 1.97831 A12 1.82179 0.00001 0.00009 -0.00029 -0.00020 1.82159 A13 1.98253 0.00002 0.00021 0.00017 0.00038 1.98291 A14 1.79822 -0.00003 -0.00022 -0.00004 -0.00026 1.79796 A15 1.92698 0.00000 0.00005 -0.00030 -0.00025 1.92673 A16 2.02711 -0.00002 0.00002 -0.00002 0.00000 2.02711 A17 2.18576 0.00000 -0.00009 0.00020 0.00011 2.18587 A18 2.06957 0.00002 0.00011 -0.00018 -0.00007 2.06950 A19 1.95383 -0.00002 -0.00008 0.00015 0.00007 1.95390 A20 2.13640 0.00002 0.00010 -0.00014 -0.00004 2.13636 A21 2.19291 0.00000 -0.00002 0.00000 -0.00002 2.19289 A22 1.96542 0.00003 0.00006 0.00002 0.00008 1.96550 A23 2.13852 -0.00002 0.00000 -0.00001 0.00000 2.13852 A24 2.17918 -0.00001 -0.00007 -0.00002 -0.00009 2.17909 A25 2.15882 0.00000 -0.00022 0.00067 0.00044 2.15926 A26 2.15403 0.00001 0.00039 -0.00095 -0.00055 2.15348 A27 1.97031 -0.00001 -0.00017 0.00028 0.00011 1.97042 A28 2.15415 0.00001 -0.00004 0.00003 0.00000 2.15415 A29 2.15708 0.00001 0.00000 -0.00008 -0.00008 2.15699 A30 1.97196 -0.00001 0.00003 0.00005 0.00009 1.97205 A31 2.04289 0.00005 0.00004 0.00026 0.00030 2.04318 A32 1.68777 -0.00003 -0.00004 -0.00005 -0.00009 1.68767 A33 1.86210 -0.00003 -0.00004 -0.00030 -0.00033 1.86177 A34 1.94683 0.00000 0.00009 0.00039 0.00048 1.94731 D1 -0.91304 -0.00002 -0.00060 0.00023 -0.00037 -0.91341 D2 3.11019 -0.00002 -0.00043 -0.00016 -0.00058 3.10961 D3 1.09706 -0.00004 -0.00061 -0.00006 -0.00067 1.09639 D4 2.25602 0.00002 0.00080 0.00100 0.00179 2.25781 D5 -0.00393 0.00002 0.00097 0.00060 0.00158 -0.00235 D6 -2.01707 0.00000 0.00079 0.00070 0.00149 -2.01558 D7 -0.00204 0.00003 0.00069 0.00006 0.00075 -0.00129 D8 -3.10143 0.00001 -0.00044 0.00027 -0.00016 -3.10160 D9 3.10998 -0.00001 -0.00082 -0.00076 -0.00158 3.10840 D10 0.01059 -0.00004 -0.00194 -0.00055 -0.00249 0.00810 D11 0.94693 0.00001 0.00036 -0.00042 -0.00005 0.94688 D12 -2.18563 0.00000 0.00000 -0.00124 -0.00124 -2.18687 D13 -3.07102 -0.00001 0.00012 -0.00019 -0.00007 -3.07108 D14 0.07961 -0.00003 -0.00024 -0.00101 -0.00125 0.07836 D15 -1.09409 -0.00001 0.00022 -0.00036 -0.00013 -1.09423 D16 2.05653 -0.00002 -0.00014 -0.00118 -0.00132 2.05521 D17 -0.92835 0.00002 0.00002 0.00027 0.00029 -0.92806 D18 1.10608 0.00002 -0.00015 0.00038 0.00023 1.10631 D19 -3.06951 0.00003 -0.00006 0.00041 0.00036 -3.06915 D20 0.88536 -0.00002 -0.00055 -0.00020 -0.00074 0.88462 D21 -2.29548 0.00000 0.00049 -0.00038 0.00011 -2.29537 D22 -3.13945 0.00001 -0.00037 0.00036 -0.00001 -3.13946 D23 -0.03711 0.00003 0.00067 0.00018 0.00084 -0.03627 D24 -1.04188 0.00001 -0.00039 -0.00004 -0.00042 -1.04230 D25 2.06047 0.00003 0.00065 -0.00022 0.00043 2.06090 D26 -0.78982 0.00000 0.00033 -0.00014 0.00019 -0.78963 D27 2.36293 0.00001 0.00093 -0.00008 0.00085 2.36378 D28 -3.04593 -0.00001 0.00040 -0.00077 -0.00037 -3.04629 D29 0.10682 0.00000 0.00100 -0.00070 0.00029 0.10712 D30 1.15251 -0.00001 0.00037 -0.00046 -0.00009 1.15242 D31 -1.97792 0.00001 0.00097 -0.00040 0.00057 -1.97735 D32 1.00550 0.00000 -0.00016 0.00033 0.00017 1.00567 D33 -1.00013 0.00002 -0.00023 0.00000 -0.00022 -1.00036 D34 -1.02325 0.00001 -0.00022 0.00035 0.00013 -1.02312 D35 -3.02888 0.00003 -0.00029 0.00003 -0.00026 -3.02914 D36 3.13714 0.00000 -0.00037 0.00033 -0.00004 3.13710 D37 1.13151 0.00002 -0.00044 0.00001 -0.00043 1.13108 D38 -0.10816 0.00000 -0.00032 0.00041 0.00009 -0.10807 D39 3.02197 -0.00002 -0.00094 0.00035 -0.00059 3.02138 D40 3.02405 0.00001 0.00006 0.00126 0.00132 3.02537 D41 -0.12901 0.00000 -0.00056 0.00120 0.00064 -0.12837 D42 -0.01199 0.00002 0.00064 0.00057 0.00121 -0.01078 D43 3.13074 0.00001 0.00054 0.00013 0.00067 3.13141 D44 3.13991 0.00000 0.00023 -0.00037 -0.00014 3.13977 D45 -0.00054 0.00000 0.00012 -0.00081 -0.00069 -0.00123 D46 -0.01931 0.00000 -0.00032 0.00010 -0.00023 -0.01954 D47 3.13007 -0.00001 -0.00030 0.00010 -0.00020 3.12987 D48 3.13483 0.00002 0.00035 0.00016 0.00051 3.13534 D49 0.00102 0.00001 0.00037 0.00017 0.00054 0.00157 D50 -0.06470 -0.00001 0.00020 -0.00040 -0.00020 -0.06490 D51 1.87147 -0.00005 0.00017 -0.00065 -0.00048 1.87098 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002634 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-7.722501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897632 0.285073 1.299215 2 6 0 -0.447890 0.156019 0.905190 3 6 0 -1.380384 2.623489 1.037445 4 6 0 -2.360911 1.544303 1.362310 5 1 0 -2.460876 -0.606889 1.529920 6 1 0 -3.363319 1.827602 1.661512 7 6 0 -0.228060 0.940452 -0.389869 8 6 0 -0.682065 2.349470 -0.269379 9 1 0 -1.808883 3.639389 1.105648 10 1 0 -0.059225 -0.881423 0.884642 11 6 0 -0.493038 3.294210 -1.194709 12 1 0 -0.836123 4.312558 -1.090264 13 1 0 0.014973 3.115653 -2.131815 14 6 0 0.302534 0.385879 -1.479539 15 1 0 0.623009 -0.645868 -1.526994 16 1 0 0.458012 0.919610 -2.407313 17 8 0 0.371202 0.798052 1.909770 18 16 0 -0.008540 2.404531 2.304724 19 8 0 -0.632759 2.500081 3.616806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 C 2.409203 2.641107 0.000000 4 C 1.343231 2.407476 1.493859 0.000000 5 H 1.079845 2.241523 3.441706 2.160027 0.000000 6 H 2.158447 3.444697 2.225967 1.083790 2.599705 7 C 2.463736 1.529980 2.489516 2.825566 3.326457 8 C 2.863533 2.499135 1.506826 2.475727 3.891234 9 H 3.361068 3.745177 1.104678 2.181741 4.316941 10 H 2.216376 1.108047 3.748762 3.377880 2.501935 11 C 4.153005 3.776223 2.493945 3.617937 5.149229 12 H 4.801775 4.627027 2.770616 4.000416 5.805699 13 H 4.841716 4.265803 3.497636 4.508090 5.778880 14 C 3.545754 2.510558 3.764880 4.063495 4.204624 15 H 3.899710 2.775854 4.612876 4.695605 4.342417 16 H 4.437347 3.518011 4.260195 4.748328 5.133411 17 O 2.404897 1.446478 2.676046 2.884622 3.184149 18 S 3.011946 2.684684 1.880398 2.676152 3.960167 19 O 3.446359 3.589104 2.688360 2.997128 4.165378 6 7 8 9 10 6 H 0.000000 7 C 3.850331 0.000000 8 C 3.345117 1.485251 0.000000 9 H 2.451087 3.466963 2.196431 0.000000 10 H 4.342739 2.229823 3.486884 4.852616 0.000000 11 C 4.306675 2.501631 1.335853 2.672496 4.684849 12 H 4.487092 3.497340 2.133378 2.494283 5.610816 13 H 5.240350 2.797310 2.131096 3.752588 5.008107 14 C 5.038179 1.332840 2.507910 4.661180 2.706709 15 H 5.672339 2.129268 3.500980 5.586441 2.517323 16 H 5.655294 2.131011 2.813367 4.987675 3.787904 17 O 3.881785 2.380700 2.874884 3.670501 2.014147 18 S 3.464263 3.074500 2.661329 2.490761 3.580041 19 O 3.425108 4.318527 3.889415 2.997867 4.385001 11 12 13 14 15 11 C 0.000000 12 H 1.079651 0.000000 13 H 1.080799 1.800493 0.000000 14 C 3.028606 4.106931 2.821316 0.000000 15 H 4.108551 5.187078 3.858051 1.081415 0.000000 16 H 2.830835 3.862835 2.257164 1.081576 1.803582 17 O 4.076212 4.775938 4.672535 3.414969 3.736262 18 S 3.643117 3.981382 4.493231 4.300275 4.938202 19 O 4.878611 5.048063 5.817657 5.596191 6.158947 16 17 18 19 16 H 0.000000 17 O 4.319666 0.000000 18 S 4.962454 1.697341 0.000000 19 O 6.322791 2.611286 1.456139 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 0.169859 -1.362300 1.336469 2 6 0 -0.402351 -1.457475 -0.055357 3 6 0 0.334914 0.959190 0.713810 4 6 0 0.540417 -0.128524 1.716936 5 1 0 0.275215 -2.262187 1.923980 6 1 0 1.001726 0.121321 2.665288 7 6 0 -1.526182 -0.427616 -0.186622 8 6 0 -1.070254 0.940184 0.170058 9 1 0 0.656833 1.952878 1.073346 10 1 0 -0.677857 -2.480775 -0.378965 11 6 0 -1.798336 2.050382 0.022217 12 1 0 -1.450257 3.035837 0.293081 13 1 0 -2.803113 2.054025 -0.375948 14 6 0 -2.758663 -0.760275 -0.569755 15 1 0 -3.051521 -1.769951 -0.823223 16 1 0 -3.569312 -0.050007 -0.660160 17 8 0 0.613803 -1.069537 -1.008895 18 16 0 1.368639 0.431117 -0.765530 19 8 0 2.734151 0.271988 -0.285537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645775 0.9801809 0.8638871 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 351.2216596046 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000087 0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875404153E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 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 0.000011046 0.000120245 0.000018186 2 6 -0.000030389 -0.000076279 0.000043006 3 6 -0.000061946 0.000033995 -0.000152298 4 6 0.000029939 -0.000068785 0.000053068 5 1 -0.000035488 -0.000015437 -0.000015304 6 1 -0.000022662 -0.000024124 -0.000017214 7 6 0.000022152 -0.000008225 0.000036394 8 6 -0.000091248 0.000029643 0.000091528 9 1 0.000009792 0.000004617 0.000003904 10 1 -0.000024211 -0.000007935 0.000009595 11 6 0.000052770 -0.000084295 -0.000042447 12 1 -0.000015249 0.000047270 0.000014791 13 1 -0.000006952 0.000049503 -0.000022060 14 6 0.000029201 -0.000036397 -0.000087586 15 1 0.000001486 -0.000008124 0.000007161 16 1 0.000008445 0.000008638 -0.000002922 17 8 0.000034104 0.000123227 -0.000032319 18 16 0.000150362 -0.000064256 0.000013502 19 8 -0.000061151 -0.000023282 0.000081013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152298 RMS 0.000054005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113574 RMS 0.000027958 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 11 10 13 12 15 14 17 18 16 19 20 21 22 23 24 25 26 DE= -8.62D-07 DEPred=-7.72D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.08D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 1 1 -1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00445 0.00481 0.00704 0.01363 0.01821 Eigenvalues --- 0.01860 0.02007 0.02048 0.02140 0.03817 Eigenvalues --- 0.04445 0.04523 0.04793 0.05343 0.06923 Eigenvalues --- 0.07771 0.08495 0.10319 0.10840 0.11510 Eigenvalues --- 0.12559 0.13100 0.13482 0.15963 0.16003 Eigenvalues --- 0.16054 0.16288 0.18460 0.19831 0.20435 Eigenvalues --- 0.24546 0.24936 0.27679 0.28778 0.29118 Eigenvalues --- 0.29631 0.30283 0.31314 0.31458 0.31589 Eigenvalues --- 0.31787 0.33887 0.36007 0.37077 0.37230 Eigenvalues --- 0.37355 0.40467 0.61261 0.81175 0.83600 Eigenvalues --- 1.00030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.74203695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06528 -0.04549 -0.02295 -0.01380 0.01697 Iteration 1 RMS(Cart)= 0.00039639 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 0.00001 -0.00001 -0.00001 -0.00002 2.84943 R2 2.53834 -0.00008 0.00005 -0.00019 -0.00014 2.53820 R3 2.04061 0.00003 0.00002 0.00010 0.00012 2.04073 R4 2.89124 0.00004 -0.00002 -0.00003 -0.00006 2.89119 R5 2.09390 0.00000 -0.00001 -0.00001 -0.00002 2.09389 R6 2.73345 0.00004 0.00001 0.00025 0.00026 2.73371 R7 2.82298 0.00003 -0.00003 -0.00002 -0.00005 2.82294 R8 2.84749 -0.00004 0.00000 -0.00015 -0.00014 2.84735 R9 2.08754 0.00000 0.00000 -0.00004 -0.00004 2.08750 R10 3.55344 0.00011 0.00013 0.00048 0.00060 3.55404 R11 2.04807 0.00001 0.00002 0.00005 0.00007 2.04814 R12 2.80672 0.00006 0.00000 0.00004 0.00004 2.80675 R13 2.51870 0.00010 0.00012 0.00002 0.00013 2.51883 R14 2.52440 0.00005 -0.00001 0.00013 0.00012 2.52452 R15 2.04025 0.00005 0.00005 0.00006 0.00012 2.04036 R16 2.04241 0.00001 -0.00001 0.00008 0.00006 2.04248 R17 2.04358 0.00001 0.00001 -0.00001 0.00000 2.04357 R18 2.04388 0.00001 0.00001 0.00000 0.00001 2.04389 R19 3.20751 -0.00007 -0.00014 -0.00046 -0.00060 3.20691 R20 2.75170 0.00010 0.00000 0.00008 0.00008 2.75178 A1 2.00878 0.00002 0.00001 0.00014 0.00015 2.00893 A2 2.07902 0.00001 0.00001 0.00001 0.00002 2.07904 A3 2.19496 -0.00003 -0.00002 -0.00013 -0.00015 2.19481 A4 1.89173 0.00000 0.00002 0.00006 0.00008 1.89181 A5 2.00669 0.00000 0.00000 -0.00017 -0.00016 2.00653 A6 1.90177 0.00000 -0.00002 0.00012 0.00011 1.90188 A7 1.99758 0.00000 0.00000 0.00020 0.00021 1.99779 A8 1.85348 -0.00001 -0.00004 -0.00043 -0.00047 1.85301 A9 1.80270 0.00001 0.00002 0.00018 0.00020 1.80290 A10 1.94058 0.00001 0.00002 0.00001 0.00003 1.94061 A11 1.97831 0.00000 0.00000 0.00015 0.00015 1.97846 A12 1.82159 -0.00002 -0.00004 -0.00025 -0.00030 1.82130 A13 1.98291 0.00000 0.00005 0.00006 0.00011 1.98302 A14 1.79796 0.00000 -0.00002 0.00015 0.00013 1.79809 A15 1.92673 0.00000 -0.00002 -0.00015 -0.00017 1.92656 A16 2.02711 0.00000 -0.00001 -0.00003 -0.00004 2.02707 A17 2.18587 -0.00003 -0.00001 -0.00007 -0.00009 2.18578 A18 2.06950 0.00003 0.00002 0.00015 0.00017 2.06967 A19 1.95390 -0.00003 0.00002 -0.00004 -0.00002 1.95388 A20 2.13636 0.00002 0.00000 0.00003 0.00003 2.13639 A21 2.19289 0.00001 -0.00002 0.00001 0.00000 2.19289 A22 1.96550 0.00001 0.00001 0.00010 0.00011 1.96561 A23 2.13852 -0.00002 0.00000 -0.00014 -0.00014 2.13839 A24 2.17909 0.00002 -0.00003 0.00005 0.00003 2.17912 A25 2.15926 -0.00005 -0.00001 -0.00025 -0.00026 2.15900 A26 2.15348 0.00008 0.00009 0.00040 0.00049 2.15397 A27 1.97042 -0.00003 -0.00008 -0.00015 -0.00023 1.97019 A28 2.15415 -0.00001 -0.00001 -0.00008 -0.00008 2.15406 A29 2.15699 0.00000 -0.00001 -0.00003 -0.00004 2.15695 A30 1.97205 0.00001 0.00001 0.00011 0.00012 1.97217 A31 2.04318 0.00003 0.00006 0.00017 0.00023 2.04341 A32 1.68767 -0.00001 0.00000 -0.00007 -0.00007 1.68760 A33 1.86177 -0.00001 -0.00006 -0.00014 -0.00021 1.86156 A34 1.94731 -0.00001 0.00013 0.00000 0.00013 1.94744 D1 -0.91341 0.00000 -0.00008 0.00011 0.00003 -0.91339 D2 3.10961 0.00000 -0.00011 -0.00009 -0.00020 3.10941 D3 1.09639 -0.00001 -0.00013 -0.00030 -0.00043 1.09596 D4 2.25781 -0.00001 0.00004 -0.00057 -0.00053 2.25728 D5 -0.00235 -0.00001 0.00001 -0.00076 -0.00076 -0.00311 D6 -2.01558 -0.00002 -0.00001 -0.00097 -0.00098 -2.01656 D7 -0.00129 0.00001 0.00020 0.00004 0.00024 -0.00105 D8 -3.10160 0.00000 0.00004 -0.00134 -0.00130 -3.10289 D9 3.10840 0.00001 0.00007 0.00077 0.00084 3.10925 D10 0.00810 0.00000 -0.00008 -0.00061 -0.00069 0.00740 D11 0.94688 -0.00002 -0.00014 -0.00033 -0.00047 0.94641 D12 -2.18687 -0.00001 0.00012 -0.00036 -0.00025 -2.18712 D13 -3.07108 -0.00002 -0.00011 -0.00034 -0.00045 -3.07153 D14 0.07836 -0.00001 0.00015 -0.00037 -0.00023 0.07813 D15 -1.09423 -0.00001 -0.00011 -0.00028 -0.00039 -1.09462 D16 2.05521 0.00000 0.00015 -0.00031 -0.00017 2.05504 D17 -0.92806 0.00003 -0.00006 0.00089 0.00083 -0.92723 D18 1.10631 0.00002 -0.00006 0.00080 0.00073 1.10704 D19 -3.06915 0.00003 -0.00007 0.00092 0.00085 -3.06830 D20 0.88462 0.00000 -0.00014 -0.00009 -0.00023 0.88439 D21 -2.29537 0.00001 0.00000 0.00119 0.00119 -2.29417 D22 -3.13946 0.00001 -0.00005 0.00013 0.00008 -3.13939 D23 -0.03627 0.00002 0.00009 0.00141 0.00150 -0.03477 D24 -1.04230 0.00001 -0.00011 -0.00013 -0.00024 -1.04254 D25 2.06090 0.00001 0.00003 0.00115 0.00118 2.06208 D26 -0.78963 0.00001 -0.00009 -0.00009 -0.00018 -0.78981 D27 2.36378 0.00001 0.00041 -0.00056 -0.00015 2.36363 D28 -3.04629 0.00000 -0.00015 -0.00036 -0.00051 -3.04681 D29 0.10712 0.00000 0.00035 -0.00083 -0.00048 0.10664 D30 1.15242 0.00000 -0.00014 -0.00030 -0.00045 1.15197 D31 -1.97735 0.00000 0.00036 -0.00077 -0.00041 -1.97777 D32 1.00567 0.00000 -0.00004 0.00056 0.00053 1.00619 D33 -1.00036 0.00002 -0.00016 0.00063 0.00048 -0.99988 D34 -1.02312 0.00000 -0.00004 0.00060 0.00056 -1.02256 D35 -3.02914 0.00002 -0.00015 0.00066 0.00051 -3.02863 D36 3.13710 0.00000 -0.00008 0.00052 0.00044 3.13754 D37 1.13108 0.00002 -0.00020 0.00058 0.00039 1.13147 D38 -0.10807 0.00000 0.00019 0.00024 0.00044 -0.10764 D39 3.02138 0.00000 -0.00033 0.00073 0.00040 3.02178 D40 3.02537 0.00000 -0.00008 0.00028 0.00021 3.02557 D41 -0.12837 -0.00001 -0.00060 0.00076 0.00017 -0.12820 D42 -0.01078 0.00000 0.00018 -0.00023 -0.00006 -0.01083 D43 3.13141 0.00001 0.00021 0.00011 0.00032 3.13173 D44 3.13977 0.00000 0.00047 -0.00027 0.00020 3.13997 D45 -0.00123 0.00001 0.00051 0.00007 0.00058 -0.00065 D46 -0.01954 0.00000 -0.00039 0.00053 0.00014 -0.01940 D47 3.12987 0.00000 -0.00026 0.00051 0.00024 3.13011 D48 3.13534 0.00001 0.00018 0.00000 0.00018 3.13552 D49 0.00157 0.00000 0.00030 -0.00002 0.00028 0.00185 D50 -0.06490 -0.00002 0.00010 -0.00088 -0.00078 -0.06568 D51 1.87098 -0.00004 0.00007 -0.00107 -0.00101 1.86998 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.788269D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0798 -DE/DX = 0.0 ! ! R4 R(2,7) 1.53 -DE/DX = 0.0 ! ! R5 R(2,10) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4465 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5068 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,18) 1.8804 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0838 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4853 -DE/DX = 0.0001 ! ! R13 R(7,14) 1.3328 -DE/DX = 0.0001 ! ! R14 R(8,11) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0797 -DE/DX = 0.0001 ! ! R16 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6973 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.4561 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 115.0946 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1189 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.762 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.3881 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.9751 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.9636 -DE/DX = 0.0 ! ! A7 A(7,2,10) 114.4528 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.1964 -DE/DX = 0.0 ! ! A9 A(10,2,17) 103.287 -DE/DX = 0.0 ! ! A10 A(4,3,8) 111.1872 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.3488 -DE/DX = 0.0 ! ! A12 A(4,3,18) 104.3696 -DE/DX = 0.0 ! ! A13 A(8,3,9) 113.6124 -DE/DX = 0.0 ! ! A14 A(8,3,18) 103.0154 -DE/DX = 0.0 ! ! A15 A(9,3,18) 110.3934 -DE/DX = 0.0 ! ! A16 A(1,4,3) 116.1448 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.241 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.5734 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.9504 -DE/DX = 0.0 ! ! A20 A(2,7,14) 122.4045 -DE/DX = 0.0 ! ! A21 A(8,7,14) 125.6434 -DE/DX = 0.0 ! ! A22 A(3,8,7) 112.615 -DE/DX = 0.0 ! ! A23 A(3,8,11) 122.5283 -DE/DX = 0.0 ! ! A24 A(7,8,11) 124.8529 -DE/DX = 0.0 ! ! A25 A(8,11,12) 123.7166 -DE/DX = 0.0 ! ! A26 A(8,11,13) 123.3854 -DE/DX = 0.0001 ! ! A27 A(12,11,13) 112.8966 -DE/DX = 0.0 ! ! A28 A(7,14,15) 123.4235 -DE/DX = 0.0 ! ! A29 A(7,14,16) 123.5866 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9899 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0658 -DE/DX = 0.0 ! ! A32 A(3,18,17) 96.6965 -DE/DX = 0.0 ! ! A33 A(3,18,19) 106.6715 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5729 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -52.3346 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 178.1675 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 62.8182 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 129.3629 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -0.1349 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -115.4842 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0739 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -177.7084 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.0985 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.464 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 54.252 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -125.2984 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) -175.96 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) 4.4896 -DE/DX = 0.0 ! ! D15 D(17,2,7,8) -62.6947 -DE/DX = 0.0 ! ! D16 D(17,2,7,14) 117.7549 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -53.1739 -DE/DX = 0.0 ! ! D18 D(7,2,17,18) 63.3869 -DE/DX = 0.0 ! ! D19 D(10,2,17,18) -175.8493 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 50.6851 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -131.5148 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -179.878 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) -2.0778 -DE/DX = 0.0 ! ! D24 D(18,3,4,1) -59.7194 -DE/DX = 0.0 ! ! D25 D(18,3,4,6) 118.0807 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -45.2424 -DE/DX = 0.0 ! ! D27 D(4,3,8,11) 135.4346 -DE/DX = 0.0 ! ! D28 D(9,3,8,7) -174.5397 -DE/DX = 0.0 ! ! D29 D(9,3,8,11) 6.1373 -DE/DX = 0.0 ! ! D30 D(18,3,8,7) 66.029 -DE/DX = 0.0 ! ! D31 D(18,3,8,11) -113.294 -DE/DX = 0.0 ! ! D32 D(4,3,18,17) 57.6205 -DE/DX = 0.0 ! ! D33 D(4,3,18,19) -57.3161 -DE/DX = 0.0 ! ! D34 D(8,3,18,17) -58.6204 -DE/DX = 0.0 ! ! D35 D(8,3,18,19) -173.557 -DE/DX = 0.0 ! ! D36 D(9,3,18,17) 179.7428 -DE/DX = 0.0 ! ! D37 D(9,3,18,19) 64.8061 -DE/DX = 0.0 ! ! D38 D(2,7,8,3) -6.1922 -DE/DX = 0.0 ! ! D39 D(2,7,8,11) 173.1123 -DE/DX = 0.0 ! ! D40 D(14,7,8,3) 173.3407 -DE/DX = 0.0 ! ! D41 D(14,7,8,11) -7.3548 -DE/DX = 0.0 ! ! D42 D(2,7,14,15) -0.6174 -DE/DX = 0.0 ! ! D43 D(2,7,14,16) 179.4166 -DE/DX = 0.0 ! ! D44 D(8,7,14,15) 179.8958 -DE/DX = 0.0 ! ! D45 D(8,7,14,16) -0.0703 -DE/DX = 0.0 ! ! D46 D(3,8,11,12) -1.1196 -DE/DX = 0.0 ! ! D47 D(3,8,11,13) 179.3281 -DE/DX = 0.0 ! ! D48 D(7,8,11,12) 179.642 -DE/DX = 0.0 ! ! D49 D(7,8,11,13) 0.0897 -DE/DX = 0.0 ! ! D50 D(2,17,18,3) -3.7187 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) 107.1995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897632 0.285073 1.299215 2 6 0 -0.447890 0.156019 0.905190 3 6 0 -1.380384 2.623489 1.037445 4 6 0 -2.360911 1.544303 1.362310 5 1 0 -2.460876 -0.606889 1.529920 6 1 0 -3.363319 1.827602 1.661512 7 6 0 -0.228060 0.940452 -0.389869 8 6 0 -0.682065 2.349470 -0.269379 9 1 0 -1.808883 3.639389 1.105648 10 1 0 -0.059225 -0.881423 0.884642 11 6 0 -0.493038 3.294210 -1.194709 12 1 0 -0.836123 4.312558 -1.090264 13 1 0 0.014973 3.115653 -2.131815 14 6 0 0.302534 0.385879 -1.479539 15 1 0 0.623009 -0.645868 -1.526994 16 1 0 0.458012 0.919610 -2.407313 17 8 0 0.371202 0.798052 1.909770 18 16 0 -0.008540 2.404531 2.304724 19 8 0 -0.632759 2.500081 3.616806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 C 2.409203 2.641107 0.000000 4 C 1.343231 2.407476 1.493859 0.000000 5 H 1.079845 2.241523 3.441706 2.160027 0.000000 6 H 2.158447 3.444697 2.225967 1.083790 2.599705 7 C 2.463736 1.529980 2.489516 2.825566 3.326457 8 C 2.863533 2.499135 1.506826 2.475727 3.891234 9 H 3.361068 3.745177 1.104678 2.181741 4.316941 10 H 2.216376 1.108047 3.748762 3.377880 2.501935 11 C 4.153005 3.776223 2.493945 3.617937 5.149229 12 H 4.801775 4.627027 2.770616 4.000416 5.805699 13 H 4.841716 4.265803 3.497636 4.508090 5.778880 14 C 3.545754 2.510558 3.764880 4.063495 4.204624 15 H 3.899710 2.775854 4.612876 4.695605 4.342417 16 H 4.437347 3.518011 4.260195 4.748328 5.133411 17 O 2.404897 1.446478 2.676046 2.884622 3.184149 18 S 3.011946 2.684684 1.880398 2.676152 3.960167 19 O 3.446359 3.589104 2.688360 2.997128 4.165378 6 7 8 9 10 6 H 0.000000 7 C 3.850331 0.000000 8 C 3.345117 1.485251 0.000000 9 H 2.451087 3.466963 2.196431 0.000000 10 H 4.342739 2.229823 3.486884 4.852616 0.000000 11 C 4.306675 2.501631 1.335853 2.672496 4.684849 12 H 4.487092 3.497340 2.133378 2.494283 5.610816 13 H 5.240350 2.797310 2.131096 3.752588 5.008107 14 C 5.038179 1.332840 2.507910 4.661180 2.706709 15 H 5.672339 2.129268 3.500980 5.586441 2.517323 16 H 5.655294 2.131011 2.813367 4.987675 3.787904 17 O 3.881785 2.380700 2.874884 3.670501 2.014147 18 S 3.464263 3.074500 2.661329 2.490761 3.580041 19 O 3.425108 4.318527 3.889415 2.997867 4.385001 11 12 13 14 15 11 C 0.000000 12 H 1.079651 0.000000 13 H 1.080799 1.800493 0.000000 14 C 3.028606 4.106931 2.821316 0.000000 15 H 4.108551 5.187078 3.858051 1.081415 0.000000 16 H 2.830835 3.862835 2.257164 1.081576 1.803582 17 O 4.076212 4.775938 4.672535 3.414969 3.736262 18 S 3.643117 3.981382 4.493231 4.300275 4.938202 19 O 4.878611 5.048063 5.817657 5.596191 6.158947 16 17 18 19 16 H 0.000000 17 O 4.319666 0.000000 18 S 4.962454 1.697341 0.000000 19 O 6.322791 2.611286 1.456139 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 0.169859 -1.362300 1.336469 2 6 0 -0.402351 -1.457475 -0.055357 3 6 0 0.334914 0.959190 0.713810 4 6 0 0.540417 -0.128524 1.716936 5 1 0 0.275215 -2.262187 1.923980 6 1 0 1.001726 0.121321 2.665288 7 6 0 -1.526182 -0.427616 -0.186622 8 6 0 -1.070254 0.940184 0.170058 9 1 0 0.656833 1.952878 1.073346 10 1 0 -0.677857 -2.480775 -0.378965 11 6 0 -1.798336 2.050382 0.022217 12 1 0 -1.450257 3.035837 0.293081 13 1 0 -2.803113 2.054025 -0.375948 14 6 0 -2.758663 -0.760275 -0.569755 15 1 0 -3.051521 -1.769951 -0.823223 16 1 0 -3.569312 -0.050007 -0.660160 17 8 0 0.613803 -1.069537 -1.008895 18 16 0 1.368639 0.431117 -0.765530 19 8 0 2.734151 0.271988 -0.285537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645775 0.9801809 0.8638871 ********************************************************************** 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 -- -1.17486 -1.11409 -1.04107 -1.01049 -0.99285 Alpha occ. eigenvalues -- -0.90439 -0.86736 -0.80176 -0.78430 -0.71289 Alpha occ. eigenvalues -- -0.64621 -0.64051 -0.61303 -0.60072 -0.56068 Alpha occ. eigenvalues -- -0.54966 -0.53122 -0.52524 -0.50996 -0.48442 Alpha occ. eigenvalues -- -0.47779 -0.47418 -0.45600 -0.43659 -0.41086 Alpha occ. eigenvalues -- -0.40025 -0.38626 -0.36636 -0.32431 Alpha virt. eigenvalues -- -0.01178 -0.00287 0.01385 0.03076 0.04616 Alpha virt. eigenvalues -- 0.05556 0.11177 0.11457 0.12665 0.13097 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18445 0.18836 0.19452 Alpha virt. eigenvalues -- 0.19809 0.20263 0.20498 0.20577 0.20899 Alpha virt. eigenvalues -- 0.21126 0.21380 0.21587 0.21768 0.22624 Alpha virt. eigenvalues -- 0.22682 0.23122 0.26581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11409 -1.04107 -1.01049 -0.99285 1 1 C 1S 0.19162 -0.22672 0.03599 0.32477 -0.27116 2 1PX 0.00330 0.02618 0.00764 0.05068 0.03490 3 1PY 0.08137 -0.06169 -0.03482 0.13571 -0.00570 4 1PZ -0.05923 0.06801 -0.05443 0.06024 0.03354 5 2 C 1S 0.22255 -0.32580 0.17638 -0.07335 -0.27359 6 1PX 0.05907 -0.01498 0.16009 0.05467 0.11676 7 1PY 0.08878 -0.08000 0.00092 -0.02279 0.02588 8 1PZ 0.00394 0.00119 -0.10476 0.16040 -0.10247 9 3 C 1S 0.28236 -0.14399 -0.20770 0.25293 0.20553 10 1PX 0.01906 0.09728 0.08580 0.03583 -0.06450 11 1PY -0.08799 0.05448 -0.02975 -0.08437 0.06866 12 1PZ -0.04897 -0.01652 0.00592 0.09601 -0.06291 13 4 C 1S 0.21960 -0.17930 -0.07415 0.44130 -0.10050 14 1PX -0.02095 0.05275 0.02036 -0.02669 0.01956 15 1PY -0.00458 0.03890 -0.05343 -0.04868 0.12502 16 1PZ -0.10008 0.05919 0.01415 -0.05551 -0.00792 17 5 H 1S 0.04642 -0.06484 0.01652 0.11294 -0.11202 18 6 H 1S 0.05918 -0.04576 -0.03075 0.16768 -0.03149 19 7 C 1S 0.15920 -0.29676 -0.21411 -0.32553 -0.26815 20 1PX 0.07396 -0.06129 0.08529 0.13135 0.07627 21 1PY 0.00921 0.00198 -0.11449 0.01326 0.17305 22 1PZ 0.01955 -0.01744 -0.01827 0.07006 0.01993 23 8 C 1S 0.18041 -0.25091 -0.39790 -0.10883 0.27672 24 1PX 0.06382 -0.00893 0.05210 0.14817 0.02891 25 1PY -0.04678 0.06069 -0.05819 0.01255 0.18077 26 1PZ 0.00784 0.00088 0.00258 0.08065 0.01128 27 9 H 1S 0.08826 -0.03358 -0.09762 0.09634 0.10417 28 10 H 1S 0.05720 -0.10949 0.06972 -0.05383 -0.13501 29 11 C 1S 0.05282 -0.11031 -0.32647 -0.15039 0.31627 30 1PX 0.02877 -0.03198 -0.06465 0.01090 0.08151 31 1PY -0.03310 0.05995 0.10834 0.05646 -0.05439 32 1PZ 0.00517 -0.00538 -0.01433 0.01606 0.01904 33 12 H 1S 0.01854 -0.03357 -0.11824 -0.04071 0.13785 34 13 H 1S 0.01406 -0.03966 -0.12389 -0.08202 0.10214 35 14 C 1S 0.04096 -0.13489 -0.18272 -0.35970 -0.30082 36 1PX 0.03465 -0.07585 -0.05076 -0.09922 -0.09107 37 1PY 0.00745 -0.01697 -0.05144 -0.03597 0.02279 38 1PZ 0.00997 -0.02307 -0.02739 -0.02412 -0.02805 39 15 H 1S 0.01301 -0.04653 -0.05235 -0.13518 -0.13500 40 16 H 1S 0.01164 -0.04425 -0.08590 -0.14385 -0.09369 41 17 O 1S 0.30135 -0.20428 0.59827 -0.29500 0.33381 42 1PX -0.00428 0.12769 -0.06088 0.04053 0.06306 43 1PY 0.10058 0.02774 0.02209 -0.01382 0.10091 44 1PZ 0.11668 -0.09062 0.11226 -0.01409 -0.01479 45 18 S 1S 0.52286 0.27321 0.01947 -0.04664 0.11117 46 1PX 0.08388 0.28360 -0.07665 -0.04430 -0.16355 47 1PY -0.10741 -0.00324 -0.14162 0.07039 -0.05725 48 1PZ 0.16689 0.05709 -0.05550 0.06102 -0.00875 49 1D 0 -0.02320 -0.02168 -0.00832 0.01756 -0.00103 50 1D+1 0.01763 0.03886 0.00029 -0.01643 -0.01562 51 1D-1 0.00387 0.00049 -0.00078 0.00054 0.01254 52 1D+2 0.03965 0.04554 -0.02101 -0.00599 -0.02509 53 1D-2 0.00329 -0.01211 0.02165 -0.00749 0.01310 54 19 O 1S 0.39444 0.49858 -0.10785 -0.10991 -0.21213 55 1PX -0.22891 -0.20499 0.02706 0.02816 0.02788 56 1PY 0.01100 0.02706 -0.02787 0.00676 -0.01510 57 1PZ -0.05376 -0.07589 0.00409 0.02950 0.01713 6 7 8 9 10 O O O O O Eigenvalues -- -0.90439 -0.86736 -0.80176 -0.78430 -0.71289 1 1 C 1S 0.24795 0.24638 0.21677 -0.10119 0.25164 2 1PX -0.03992 0.11795 -0.02889 0.04028 -0.01297 3 1PY -0.08977 0.10030 -0.04707 0.15609 -0.19329 4 1PZ -0.07382 0.19274 0.01311 0.10993 0.00820 5 2 C 1S 0.29230 -0.28895 -0.08281 -0.18942 -0.09910 6 1PX 0.07890 0.10308 -0.06631 -0.00921 0.18837 7 1PY -0.08138 -0.01619 0.10135 0.16886 -0.10967 8 1PZ 0.05322 0.04170 0.21984 -0.08951 0.13368 9 3 C 1S -0.27680 -0.22281 -0.27513 -0.11255 0.12879 10 1PX -0.08622 0.05720 -0.04183 -0.16737 -0.20595 11 1PY 0.04254 -0.05882 -0.09558 -0.10456 0.14114 12 1PZ -0.00662 0.11307 -0.21468 0.10704 -0.12263 13 4 C 1S -0.10801 0.31998 -0.17829 0.16397 -0.22795 14 1PX -0.03172 0.02413 -0.05215 -0.03109 -0.09246 15 1PY -0.16120 -0.17464 -0.23470 -0.00389 -0.12046 16 1PZ 0.02992 0.09906 -0.03017 0.06472 -0.08710 17 5 H 1S 0.12981 0.13127 0.12284 -0.08579 0.21848 18 6 H 1S -0.06096 0.17672 -0.14271 0.09876 -0.19457 19 7 C 1S -0.12502 -0.10441 0.13908 0.22571 -0.20150 20 1PX 0.15710 -0.24799 0.08050 0.08781 -0.09505 21 1PY 0.01062 0.03852 0.12926 0.22651 0.13890 22 1PZ 0.05344 -0.05100 0.06774 0.05691 0.02932 23 8 C 1S 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0.85070 29 11 C 1S 1.12111 30 1PX 1.11302 31 1PY 1.07406 32 1PZ 1.07628 33 12 H 1S 0.83816 34 13 H 1S 0.83487 35 14 C 1S 1.12097 36 1PX 1.04349 37 1PY 1.14185 38 1PZ 1.01445 39 15 H 1S 0.84100 40 16 H 1S 0.84059 41 17 O 1S 1.87973 42 1PX 1.57500 43 1PY 1.55164 44 1PZ 1.56641 45 18 S 1S 1.85310 46 1PX 0.73957 47 1PY 0.81723 48 1PZ 1.03855 49 1D 0 0.04854 50 1D+1 0.09442 51 1D-1 0.02508 52 1D+2 0.08312 53 1D-2 0.11284 54 19 O 1S 1.88283 55 1PX 1.34868 56 1PY 1.68094 57 1PZ 1.74700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269128 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422976 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845613 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.047624 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909752 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818439 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850700 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838160 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834873 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320758 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840591 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572784 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812449 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659456 Mulliken charges: 1 1 C -0.269128 2 C 0.161633 3 C -0.422976 4 C -0.062154 5 H 0.169291 6 H 0.154387 7 C -0.047624 8 C 0.090248 9 H 0.181561 10 H 0.149300 11 C -0.384466 12 H 0.161840 13 H 0.165127 14 C -0.320758 15 H 0.158999 16 H 0.159409 17 O -0.572784 18 S 1.187551 19 O -0.659456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099837 2 C 0.310933 3 C -0.241415 4 C 0.092233 7 C -0.047624 8 C 0.090248 11 C -0.057499 14 C -0.002351 17 O -0.572784 18 S 1.187551 19 O -0.659456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6597 Y= 1.1118 Z= 0.5425 Tot= 3.8631 N-N= 3.512216596046D+02 E-N=-6.304117703860D+02 KE=-3.450307145935D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174864 -0.998946 2 O -1.114091 -0.984526 3 O -1.041067 -0.953827 4 O -1.010485 -0.991882 5 O -0.992852 -0.952898 6 O -0.904391 -0.877184 7 O -0.867356 -0.847371 8 O -0.801764 -0.734178 9 O -0.784303 -0.744024 10 O -0.712890 -0.711348 11 O -0.646215 -0.616037 12 O -0.640512 -0.560176 13 O -0.613034 -0.600417 14 O -0.600717 -0.537600 15 O -0.560677 -0.515124 16 O -0.549663 -0.451274 17 O -0.531221 -0.498933 18 O -0.525236 -0.499893 19 O -0.509958 -0.482497 20 O -0.484419 -0.402141 21 O -0.477789 -0.417114 22 O -0.474181 -0.394144 23 O -0.456004 -0.424354 24 O -0.436591 -0.417106 25 O -0.410864 -0.334320 26 O -0.400253 -0.294486 27 O -0.386256 -0.372056 28 O -0.366358 -0.359651 29 O -0.324315 -0.278029 30 V -0.011775 -0.278138 31 V -0.002871 -0.160143 32 V 0.013846 -0.209645 33 V 0.030759 -0.193935 34 V 0.046160 -0.141423 35 V 0.055557 -0.241790 36 V 0.111767 -0.210742 37 V 0.114575 -0.159957 38 V 0.126652 -0.216696 39 V 0.130968 -0.218690 40 V 0.135317 -0.214710 41 V 0.146378 -0.230422 42 V 0.184448 -0.243431 43 V 0.188361 -0.243518 44 V 0.194525 -0.179001 45 V 0.198093 -0.200354 46 V 0.202626 -0.147890 47 V 0.204977 -0.166391 48 V 0.205774 -0.227391 49 V 0.208987 -0.166359 50 V 0.211257 -0.218764 51 V 0.213805 -0.220677 52 V 0.215869 -0.261076 53 V 0.217676 -0.247196 54 V 0.226238 -0.246675 55 V 0.226820 -0.129135 56 V 0.231224 -0.117497 57 V 0.265809 -0.035406 Total kinetic energy from orbitals=-3.450307145935D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-1.8976318136,0.28507282 47,1.2992153868|C,-0.4478900287,0.1560186737,0.9051895347|C,-1.3803838 052,2.6234893236,1.0374449451|C,-2.3609112252,1.5443031934,1.362309746 8|H,-2.4608755715,-0.6068893204,1.5299197509|H,-3.3633193854,1.8276015 03,1.6615116268|C,-0.2280603904,0.9404518449,-0.3898693165|C,-0.682065 2629,2.3494696442,-0.2693788045|H,-1.8088827671,3.6393885779,1.1056481 634|H,-0.0592247365,-0.8814227219,0.8846418925|C,-0.4930384856,3.29421 03087,-1.194708996|H,-0.8361234802,4.3125575241,-1.0902638259|H,0.0149 732276,3.1156534922,-2.131814942|C,0.3025343127,0.3858792961,-1.479539 0426|H,0.6230094054,-0.645867593,-1.5269937446|H,0.458011889,0.9196104 297,-2.4073127989|O,0.3712017972,0.798051861,1.9097696773|S,-0.0085396 906,2.4045305428,2.3047239232|O,-0.632758819,2.5000811752,3.6168063235 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340875|RMSD=4.671e-009|RMS F=5.400e-005|Dipole=-0.0659294,0.1209295,-1.5136226|PG=C01 [X(C8H8O2S1 )]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:29:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8976318136,0.2850728247,1.2992153868 C,0,-0.4478900287,0.1560186737,0.9051895347 C,0,-1.3803838052,2.6234893236,1.0374449451 C,0,-2.3609112252,1.5443031934,1.3623097468 H,0,-2.4608755715,-0.6068893204,1.5299197509 H,0,-3.3633193854,1.827601503,1.6615116268 C,0,-0.2280603904,0.9404518449,-0.3898693165 C,0,-0.6820652629,2.3494696442,-0.2693788045 H,0,-1.8088827671,3.6393885779,1.1056481634 H,0,-0.0592247365,-0.8814227219,0.8846418925 C,0,-0.4930384856,3.2942103087,-1.194708996 H,0,-0.8361234802,4.3125575241,-1.0902638259 H,0,0.0149732276,3.1156534922,-2.131814942 C,0,0.3025343127,0.3858792961,-1.4795390426 H,0,0.6230094054,-0.645867593,-1.5269937446 H,0,0.458011889,0.9196104297,-2.4073127989 O,0,0.3712017972,0.798051861,1.9097696773 S,0,-0.0085396906,2.4045305428,2.3047239232 O,0,-0.632758819,2.5000811752,3.6168063235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0798 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4465 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4939 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5068 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.8804 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3328 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0797 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6973 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4561 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.0946 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1189 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.3881 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 114.9751 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.9636 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 114.4528 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.1964 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 103.287 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 111.1872 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.3488 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 104.3696 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 113.6124 calculate D2E/DX2 analytically ! ! A14 A(8,3,18) 103.0154 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 110.3934 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.1448 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.241 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.5734 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.9504 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 122.4045 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 125.6434 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 112.615 calculate D2E/DX2 analytically ! ! A23 A(3,8,11) 122.5283 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 124.8529 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 123.7166 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 123.3854 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8966 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 123.4235 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 123.5866 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9899 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 117.0658 calculate D2E/DX2 analytically ! ! A32 A(3,18,17) 96.6965 calculate D2E/DX2 analytically ! ! A33 A(3,18,19) 106.6715 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.5729 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -52.3346 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 178.1675 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 62.8182 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 129.3629 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -0.1349 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -115.4842 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0739 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -177.7084 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 178.0985 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.464 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 54.252 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -125.2984 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) -175.96 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) 4.4896 calculate D2E/DX2 analytically ! ! D15 D(17,2,7,8) -62.6947 calculate D2E/DX2 analytically ! ! D16 D(17,2,7,14) 117.7549 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -53.1739 calculate D2E/DX2 analytically ! ! D18 D(7,2,17,18) 63.3869 calculate D2E/DX2 analytically ! ! D19 D(10,2,17,18) -175.8493 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,1) 50.6851 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -131.5148 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -179.878 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) -2.0778 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,1) -59.7194 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,6) 118.0807 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -45.2424 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,11) 135.4346 calculate D2E/DX2 analytically ! ! D28 D(9,3,8,7) -174.5397 calculate D2E/DX2 analytically ! ! D29 D(9,3,8,11) 6.1373 calculate D2E/DX2 analytically ! ! D30 D(18,3,8,7) 66.029 calculate D2E/DX2 analytically ! ! D31 D(18,3,8,11) -113.294 calculate D2E/DX2 analytically ! ! D32 D(4,3,18,17) 57.6205 calculate D2E/DX2 analytically ! ! D33 D(4,3,18,19) -57.3161 calculate D2E/DX2 analytically ! ! D34 D(8,3,18,17) -58.6204 calculate D2E/DX2 analytically ! ! D35 D(8,3,18,19) -173.557 calculate D2E/DX2 analytically ! ! D36 D(9,3,18,17) 179.7428 calculate D2E/DX2 analytically ! ! D37 D(9,3,18,19) 64.8061 calculate D2E/DX2 analytically ! ! D38 D(2,7,8,3) -6.1922 calculate D2E/DX2 analytically ! ! D39 D(2,7,8,11) 173.1123 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,3) 173.3407 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,11) -7.3548 calculate D2E/DX2 analytically ! ! D42 D(2,7,14,15) -0.6174 calculate D2E/DX2 analytically ! ! D43 D(2,7,14,16) 179.4166 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,15) 179.8958 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,16) -0.0703 calculate D2E/DX2 analytically ! ! D46 D(3,8,11,12) -1.1196 calculate D2E/DX2 analytically ! ! D47 D(3,8,11,13) 179.3281 calculate D2E/DX2 analytically ! ! D48 D(7,8,11,12) 179.642 calculate D2E/DX2 analytically ! ! D49 D(7,8,11,13) 0.0897 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,3) -3.7187 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) 107.1995 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 -1.897632 0.285073 1.299215 2 6 0 -0.447890 0.156019 0.905190 3 6 0 -1.380384 2.623489 1.037445 4 6 0 -2.360911 1.544303 1.362310 5 1 0 -2.460876 -0.606889 1.529920 6 1 0 -3.363319 1.827602 1.661512 7 6 0 -0.228060 0.940452 -0.389869 8 6 0 -0.682065 2.349470 -0.269379 9 1 0 -1.808883 3.639389 1.105648 10 1 0 -0.059225 -0.881423 0.884642 11 6 0 -0.493038 3.294210 -1.194709 12 1 0 -0.836123 4.312558 -1.090264 13 1 0 0.014973 3.115653 -2.131815 14 6 0 0.302534 0.385879 -1.479539 15 1 0 0.623009 -0.645868 -1.526994 16 1 0 0.458012 0.919610 -2.407313 17 8 0 0.371202 0.798052 1.909770 18 16 0 -0.008540 2.404531 2.304724 19 8 0 -0.632759 2.500081 3.616806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 C 2.409203 2.641107 0.000000 4 C 1.343231 2.407476 1.493859 0.000000 5 H 1.079845 2.241523 3.441706 2.160027 0.000000 6 H 2.158447 3.444697 2.225967 1.083790 2.599705 7 C 2.463736 1.529980 2.489516 2.825566 3.326457 8 C 2.863533 2.499135 1.506826 2.475727 3.891234 9 H 3.361068 3.745177 1.104678 2.181741 4.316941 10 H 2.216376 1.108047 3.748762 3.377880 2.501935 11 C 4.153005 3.776223 2.493945 3.617937 5.149229 12 H 4.801775 4.627027 2.770616 4.000416 5.805699 13 H 4.841716 4.265803 3.497636 4.508090 5.778880 14 C 3.545754 2.510558 3.764880 4.063495 4.204624 15 H 3.899710 2.775854 4.612876 4.695605 4.342417 16 H 4.437347 3.518011 4.260195 4.748328 5.133411 17 O 2.404897 1.446478 2.676046 2.884622 3.184149 18 S 3.011946 2.684684 1.880398 2.676152 3.960167 19 O 3.446359 3.589104 2.688360 2.997128 4.165378 6 7 8 9 10 6 H 0.000000 7 C 3.850331 0.000000 8 C 3.345117 1.485251 0.000000 9 H 2.451087 3.466963 2.196431 0.000000 10 H 4.342739 2.229823 3.486884 4.852616 0.000000 11 C 4.306675 2.501631 1.335853 2.672496 4.684849 12 H 4.487092 3.497340 2.133378 2.494283 5.610816 13 H 5.240350 2.797310 2.131096 3.752588 5.008107 14 C 5.038179 1.332840 2.507910 4.661180 2.706709 15 H 5.672339 2.129268 3.500980 5.586441 2.517323 16 H 5.655294 2.131011 2.813367 4.987675 3.787904 17 O 3.881785 2.380700 2.874884 3.670501 2.014147 18 S 3.464263 3.074500 2.661329 2.490761 3.580041 19 O 3.425108 4.318527 3.889415 2.997867 4.385001 11 12 13 14 15 11 C 0.000000 12 H 1.079651 0.000000 13 H 1.080799 1.800493 0.000000 14 C 3.028606 4.106931 2.821316 0.000000 15 H 4.108551 5.187078 3.858051 1.081415 0.000000 16 H 2.830835 3.862835 2.257164 1.081576 1.803582 17 O 4.076212 4.775938 4.672535 3.414969 3.736262 18 S 3.643117 3.981382 4.493231 4.300275 4.938202 19 O 4.878611 5.048063 5.817657 5.596191 6.158947 16 17 18 19 16 H 0.000000 17 O 4.319666 0.000000 18 S 4.962454 1.697341 0.000000 19 O 6.322791 2.611286 1.456139 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 0.169859 -1.362300 1.336469 2 6 0 -0.402351 -1.457475 -0.055357 3 6 0 0.334914 0.959190 0.713810 4 6 0 0.540417 -0.128524 1.716936 5 1 0 0.275215 -2.262187 1.923980 6 1 0 1.001726 0.121321 2.665288 7 6 0 -1.526182 -0.427616 -0.186622 8 6 0 -1.070254 0.940184 0.170058 9 1 0 0.656833 1.952878 1.073346 10 1 0 -0.677857 -2.480775 -0.378965 11 6 0 -1.798336 2.050382 0.022217 12 1 0 -1.450257 3.035837 0.293081 13 1 0 -2.803113 2.054025 -0.375948 14 6 0 -2.758663 -0.760275 -0.569755 15 1 0 -3.051521 -1.769951 -0.823223 16 1 0 -3.569312 -0.050007 -0.660160 17 8 0 0.613803 -1.069537 -1.008895 18 16 0 1.368639 0.431117 -0.765530 19 8 0 2.734151 0.271988 -0.285537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645775 0.9801809 0.8638871 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.320987553326 -2.574373259817 2.525561069430 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 -0.760332487456 -2.754229474196 -0.104609130278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.632896566358 1.812605858882 1.348905037388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.021239716647 -0.242875168755 3.244538226716 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 H5 Shell 5 S 6 bf 17 - 17 0.520080457242 -4.274913056233 3.635794551192 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 H6 Shell 6 S 6 bf 18 - 18 1.892987883841 0.229263892629 5.036665205707 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 19 - 22 -2.884066727562 -0.808078067720 -0.352664637665 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 C8 Shell 8 SP 6 bf 23 - 26 -2.022486154081 1.776689756488 0.321363948250 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 H9 Shell 9 S 6 bf 27 - 27 1.241235247272 3.690404154397 2.028330709904 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 H10 Shell 10 S 6 bf 28 - 28 -1.280963947021 -4.687985184836 -0.716139453514 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 C11 Shell 11 SP 6 bf 29 - 32 -3.398362882089 3.874660866042 0.041984520555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.740589237056 5.736900579084 0.553842592700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -5.297116726505 3.881544888499 -0.710438316853 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 C14 Shell 14 SP 6 bf 35 - 38 -5.213117958101 -1.436711642185 -1.076680971547 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 H15 Shell 15 S 6 bf 39 - 39 -5.766538891121 -3.344723474478 -1.555665360729 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 -6.745023079165 -0.094499064146 -1.247521292838 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 O17 Shell 17 SP 6 bf 41 - 44 1.159919444172 -2.021132748866 -1.906535376426 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 S18 Shell 18 SPD 6 bf 45 - 53 2.586353027002 0.814692207771 -1.446642744247 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 O19 Shell 19 SP 6 bf 54 - 57 5.166797318107 0.513982589905 -0.539586261663 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 351.2216596046 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\product_min_pm6.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) = -0.340875404145E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.97D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.04D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.27D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.65D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.29 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 -- -1.17486 -1.11409 -1.04107 -1.01049 -0.99285 Alpha occ. eigenvalues -- -0.90439 -0.86736 -0.80176 -0.78430 -0.71289 Alpha occ. eigenvalues -- -0.64621 -0.64051 -0.61303 -0.60072 -0.56068 Alpha occ. eigenvalues -- -0.54966 -0.53122 -0.52524 -0.50996 -0.48442 Alpha occ. eigenvalues -- -0.47779 -0.47418 -0.45600 -0.43659 -0.41086 Alpha occ. eigenvalues -- -0.40025 -0.38626 -0.36636 -0.32431 Alpha virt. eigenvalues -- -0.01178 -0.00287 0.01385 0.03076 0.04616 Alpha virt. eigenvalues -- 0.05556 0.11177 0.11457 0.12665 0.13097 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18445 0.18836 0.19452 Alpha virt. eigenvalues -- 0.19809 0.20263 0.20498 0.20577 0.20899 Alpha virt. eigenvalues -- 0.21126 0.21380 0.21587 0.21768 0.22624 Alpha virt. eigenvalues -- 0.22682 0.23122 0.26581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11409 -1.04107 -1.01049 -0.99285 1 1 C 1S 0.19162 -0.22672 0.03599 0.32477 -0.27116 2 1PX 0.00330 0.02618 0.00764 0.05068 0.03490 3 1PY 0.08137 -0.06169 -0.03482 0.13571 -0.00570 4 1PZ -0.05923 0.06801 -0.05443 0.06024 0.03354 5 2 C 1S 0.22255 -0.32580 0.17638 -0.07335 -0.27359 6 1PX 0.05907 -0.01498 0.16009 0.05467 0.11676 7 1PY 0.08878 -0.08000 0.00092 -0.02279 0.02588 8 1PZ 0.00394 0.00119 -0.10476 0.16040 -0.10247 9 3 C 1S 0.28236 -0.14399 -0.20770 0.25293 0.20553 10 1PX 0.01906 0.09728 0.08580 0.03583 -0.06450 11 1PY -0.08799 0.05448 -0.02975 -0.08437 0.06866 12 1PZ -0.04897 -0.01652 0.00592 0.09601 -0.06291 13 4 C 1S 0.21960 -0.17930 -0.07415 0.44130 -0.10050 14 1PX -0.02095 0.05275 0.02036 -0.02669 0.01956 15 1PY -0.00458 0.03890 -0.05343 -0.04868 0.12502 16 1PZ -0.10008 0.05919 0.01415 -0.05551 -0.00792 17 5 H 1S 0.04642 -0.06484 0.01652 0.11294 -0.11202 18 6 H 1S 0.05918 -0.04576 -0.03075 0.16768 -0.03149 19 7 C 1S 0.15920 -0.29676 -0.21411 -0.32553 -0.26815 20 1PX 0.07396 -0.06129 0.08529 0.13135 0.07627 21 1PY 0.00921 0.00198 -0.11449 0.01326 0.17305 22 1PZ 0.01955 -0.01744 -0.01827 0.07006 0.01993 23 8 C 1S 0.18041 -0.25091 -0.39790 -0.10883 0.27672 24 1PX 0.06382 -0.00893 0.05210 0.14817 0.02891 25 1PY -0.04678 0.06069 -0.05819 0.01255 0.18077 26 1PZ 0.00784 0.00088 0.00258 0.08065 0.01128 27 9 H 1S 0.08826 -0.03358 -0.09762 0.09634 0.10417 28 10 H 1S 0.05720 -0.10949 0.06972 -0.05383 -0.13501 29 11 C 1S 0.05282 -0.11031 -0.32647 -0.15039 0.31627 30 1PX 0.02877 -0.03198 -0.06465 0.01090 0.08151 31 1PY -0.03310 0.05995 0.10834 0.05646 -0.05439 32 1PZ 0.00517 -0.00538 -0.01433 0.01606 0.01904 33 12 H 1S 0.01854 -0.03357 -0.11824 -0.04071 0.13785 34 13 H 1S 0.01406 -0.03966 -0.12389 -0.08202 0.10214 35 14 C 1S 0.04096 -0.13489 -0.18272 -0.35970 -0.30082 36 1PX 0.03465 -0.07585 -0.05076 -0.09922 -0.09107 37 1PY 0.00745 -0.01697 -0.05144 -0.03597 0.02279 38 1PZ 0.00997 -0.02307 -0.02739 -0.02412 -0.02805 39 15 H 1S 0.01301 -0.04653 -0.05235 -0.13518 -0.13500 40 16 H 1S 0.01164 -0.04425 -0.08590 -0.14385 -0.09369 41 17 O 1S 0.30135 -0.20428 0.59827 -0.29500 0.33381 42 1PX -0.00428 0.12769 -0.06088 0.04053 0.06306 43 1PY 0.10058 0.02774 0.02209 -0.01382 0.10091 44 1PZ 0.11668 -0.09062 0.11226 -0.01409 -0.01479 45 18 S 1S 0.52286 0.27321 0.01947 -0.04664 0.11117 46 1PX 0.08388 0.28360 -0.07665 -0.04430 -0.16355 47 1PY -0.10741 -0.00324 -0.14162 0.07039 -0.05725 48 1PZ 0.16689 0.05709 -0.05550 0.06102 -0.00875 49 1D 0 -0.02320 -0.02168 -0.00832 0.01756 -0.00103 50 1D+1 0.01763 0.03886 0.00029 -0.01643 -0.01562 51 1D-1 0.00387 0.00049 -0.00078 0.00054 0.01254 52 1D+2 0.03965 0.04554 -0.02101 -0.00599 -0.02509 53 1D-2 0.00329 -0.01211 0.02165 -0.00749 0.01310 54 19 O 1S 0.39444 0.49858 -0.10785 -0.10991 -0.21213 55 1PX -0.22891 -0.20499 0.02706 0.02816 0.02788 56 1PY 0.01100 0.02706 -0.02787 0.00676 -0.01510 57 1PZ -0.05376 -0.07589 0.00409 0.02950 0.01713 6 7 8 9 10 O O O O O Eigenvalues -- -0.90439 -0.86736 -0.80176 -0.78430 -0.71289 1 1 C 1S 0.24795 0.24638 0.21677 -0.10119 0.25164 2 1PX -0.03992 0.11795 -0.02889 0.04028 -0.01297 3 1PY -0.08977 0.10030 -0.04707 0.15609 -0.19329 4 1PZ -0.07382 0.19274 0.01311 0.10993 0.00820 5 2 C 1S 0.29230 -0.28895 -0.08281 -0.18942 -0.09910 6 1PX 0.07890 0.10308 -0.06631 -0.00921 0.18837 7 1PY -0.08138 -0.01619 0.10135 0.16886 -0.10967 8 1PZ 0.05322 0.04170 0.21984 -0.08951 0.13368 9 3 C 1S -0.27680 -0.22281 -0.27513 -0.11255 0.12879 10 1PX -0.08622 0.05720 -0.04183 -0.16737 -0.20595 11 1PY 0.04254 -0.05882 -0.09558 -0.10456 0.14114 12 1PZ -0.00662 0.11307 -0.21468 0.10704 -0.12263 13 4 C 1S -0.10801 0.31998 -0.17829 0.16397 -0.22795 14 1PX -0.03172 0.02413 -0.05215 -0.03109 -0.09246 15 1PY -0.16120 -0.17464 -0.23470 -0.00389 -0.12046 16 1PZ 0.02992 0.09906 -0.03017 0.06472 -0.08710 17 5 H 1S 0.12981 0.13127 0.12284 -0.08579 0.21848 18 6 H 1S -0.06096 0.17672 -0.14271 0.09876 -0.19457 19 7 C 1S -0.12502 -0.10441 0.13908 0.22571 -0.20150 20 1PX 0.15710 -0.24799 0.08050 0.08781 -0.09505 21 1PY 0.01062 0.03852 0.12926 0.22651 0.13890 22 1PZ 0.05344 -0.05100 0.06774 0.05691 0.02932 23 8 C 1S 0.11732 -0.10185 0.10441 0.23449 0.22387 24 1PX -0.14701 -0.18701 -0.07852 -0.05645 0.16071 25 1PY 0.16535 0.12662 -0.14503 -0.24209 0.06145 26 1PZ -0.02583 -0.02668 -0.09065 -0.00989 0.07144 27 9 H 1S -0.11368 -0.09629 -0.22259 -0.11471 0.07212 28 10 H 1S 0.14679 -0.13505 -0.11611 -0.16292 -0.03253 29 11 C 1S 0.38010 0.24304 -0.05611 -0.21311 -0.22154 30 1PX 0.01235 -0.06667 -0.01661 0.02793 0.19142 31 1PY -0.01924 0.01923 -0.07818 -0.16681 -0.16860 32 1PZ 0.00495 -0.01473 -0.02997 0.00414 0.05544 33 12 H 1S 0.16850 0.10792 -0.07585 -0.18196 -0.15629 34 13 H 1S 0.16327 0.15426 -0.01648 -0.12139 -0.21796 35 14 C 1S -0.31336 0.27855 -0.15276 -0.17993 0.19339 36 1PX -0.02449 -0.06902 0.06579 0.11163 -0.22109 37 1PY -0.00464 0.03315 0.06358 0.10623 -0.00376 38 1PZ -0.00507 -0.01064 0.03688 0.04616 -0.04627 39 15 H 1S -0.13653 0.12239 -0.12094 -0.16537 0.14039 40 16 H 1S -0.12984 0.17332 -0.07912 -0.10086 0.18442 41 17 O 1S -0.02145 0.25554 -0.15723 0.18013 0.10757 42 1PX -0.11497 0.15465 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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 1D-1 0.02508 52 1D+2 0.00000 0.08312 53 1D-2 0.00000 0.00000 0.11284 54 19 O 1S 0.00000 0.00000 0.00000 1.88283 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34868 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 1.68094 57 1PZ 0.00000 1.74700 Gross orbital populations: 1 1 1 C 1S 1.12569 2 1PX 1.05454 3 1PY 1.05700 4 1PZ 1.03190 5 2 C 1S 1.09973 6 1PX 0.84757 7 1PY 1.01798 8 1PZ 0.87308 9 3 C 1S 1.13460 10 1PX 1.06566 11 1PY 1.11644 12 1PZ 1.10627 13 4 C 1S 1.11026 14 1PX 0.97540 15 1PY 0.95436 16 1PZ 1.02213 17 5 H 1S 0.83071 18 6 H 1S 0.84561 19 7 C 1S 1.11191 20 1PX 0.97889 21 1PY 0.97453 22 1PZ 0.98230 23 8 C 1S 1.08864 24 1PX 0.92468 25 1PY 0.94868 26 1PZ 0.94774 27 9 H 1S 0.81844 28 10 H 1S 0.85070 29 11 C 1S 1.12111 30 1PX 1.11302 31 1PY 1.07406 32 1PZ 1.07628 33 12 H 1S 0.83816 34 13 H 1S 0.83487 35 14 C 1S 1.12097 36 1PX 1.04349 37 1PY 1.14185 38 1PZ 1.01445 39 15 H 1S 0.84100 40 16 H 1S 0.84059 41 17 O 1S 1.87973 42 1PX 1.57500 43 1PY 1.55164 44 1PZ 1.56641 45 18 S 1S 1.85310 46 1PX 0.73957 47 1PY 0.81723 48 1PZ 1.03855 49 1D 0 0.04854 50 1D+1 0.09442 51 1D-1 0.02508 52 1D+2 0.08312 53 1D-2 0.11284 54 19 O 1S 1.88283 55 1PX 1.34868 56 1PY 1.68094 57 1PZ 1.74700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269128 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422976 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845613 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.047624 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909752 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818439 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850700 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838160 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834873 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320758 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840591 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572784 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812449 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659456 Mulliken charges: 1 1 C -0.269128 2 C 0.161633 3 C -0.422976 4 C -0.062154 5 H 0.169291 6 H 0.154387 7 C -0.047624 8 C 0.090248 9 H 0.181561 10 H 0.149300 11 C -0.384466 12 H 0.161840 13 H 0.165127 14 C -0.320758 15 H 0.158999 16 H 0.159409 17 O -0.572784 18 S 1.187551 19 O -0.659456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099837 2 C 0.310933 3 C -0.241415 4 C 0.092233 7 C -0.047624 8 C 0.090248 11 C -0.057499 14 C -0.002351 17 O -0.572784 18 S 1.187551 19 O -0.659456 APT charges: 1 1 C -0.387509 2 C 0.368194 3 C -0.587737 4 C 0.005017 5 H 0.204247 6 H 0.172486 7 C -0.058081 8 C 0.227543 9 H 0.174120 10 H 0.105449 11 C -0.514603 12 H 0.210623 13 H 0.186190 14 C -0.411083 15 H 0.206539 16 H 0.174665 17 O -0.777689 18 S 1.476894 19 O -0.775253 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183262 2 C 0.473643 3 C -0.413617 4 C 0.177504 7 C -0.058081 8 C 0.227543 11 C -0.117790 14 C -0.029879 17 O -0.777689 18 S 1.476894 19 O -0.775253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6597 Y= 1.1118 Z= 0.5425 Tot= 3.8631 N-N= 3.512216596046D+02 E-N=-6.304117704074D+02 KE=-3.450307145799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174864 -0.998946 2 O -1.114091 -0.984526 3 O -1.041067 -0.953827 4 O -1.010485 -0.991882 5 O -0.992852 -0.952898 6 O -0.904391 -0.877184 7 O -0.867356 -0.847371 8 O -0.801764 -0.734178 9 O -0.784303 -0.744024 10 O -0.712890 -0.711348 11 O -0.646215 -0.616037 12 O -0.640512 -0.560176 13 O -0.613034 -0.600417 14 O -0.600717 -0.537600 15 O -0.560677 -0.515124 16 O -0.549663 -0.451274 17 O -0.531221 -0.498933 18 O -0.525236 -0.499893 19 O -0.509958 -0.482497 20 O -0.484419 -0.402141 21 O -0.477789 -0.417114 22 O -0.474181 -0.394144 23 O -0.456004 -0.424354 24 O -0.436591 -0.417106 25 O -0.410864 -0.334320 26 O -0.400253 -0.294486 27 O -0.386256 -0.372056 28 O -0.366358 -0.359651 29 O -0.324315 -0.278029 30 V -0.011775 -0.278138 31 V -0.002871 -0.160143 32 V 0.013846 -0.209645 33 V 0.030759 -0.193935 34 V 0.046160 -0.141423 35 V 0.055557 -0.241790 36 V 0.111767 -0.210742 37 V 0.114575 -0.159957 38 V 0.126652 -0.216696 39 V 0.130968 -0.218690 40 V 0.135317 -0.214710 41 V 0.146378 -0.230422 42 V 0.184448 -0.243431 43 V 0.188361 -0.243518 44 V 0.194525 -0.179001 45 V 0.198093 -0.200354 46 V 0.202626 -0.147890 47 V 0.204977 -0.166391 48 V 0.205774 -0.227391 49 V 0.208987 -0.166359 50 V 0.211257 -0.218764 51 V 0.213805 -0.220677 52 V 0.215869 -0.261076 53 V 0.217676 -0.247196 54 V 0.226238 -0.246675 55 V 0.226820 -0.129135 56 V 0.231224 -0.117497 57 V 0.265809 -0.035406 Total kinetic energy from orbitals=-3.450307145799D+01 Exact polarizability: 118.095 7.093 107.604 5.897 8.051 57.164 Approx polarizability: 88.031 8.836 85.189 7.789 8.372 44.195 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 --- -4.5061 -3.4435 -2.8405 0.0535 0.0803 0.1098 Low frequencies --- 61.1535 114.4872 172.9495 Diagonal vibrational polarizability: 21.1056498 26.1083387 22.3180803 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 -- 61.1532 114.4871 172.9495 Red. masses -- 3.9457 6.6708 5.4246 Frc consts -- 0.0087 0.0515 0.0956 IR Inten -- 0.3050 3.4144 5.5070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 -0.01 -0.01 0.09 0.03 0.06 -0.04 0.03 0.00 0.10 3 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 4 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 5 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 6 1 0.04 0.11 0.00 0.04 0.21 -0.12 0.20 -0.01 0.03 7 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 8 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 9 1 0.06 0.03 -0.10 -0.04 0.14 -0.22 -0.07 0.03 0.14 10 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 11 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 13 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 14 6 0.10 0.06 -0.30 -0.02 -0.07 0.06 0.10 -0.02 -0.21 15 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 16 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 17 8 0.02 -0.10 0.09 -0.06 0.09 -0.13 -0.15 0.12 -0.05 18 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 19 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 216.8579 288.5692 300.3097 Red. masses -- 6.8294 8.0424 3.0533 Frc consts -- 0.1892 0.3946 0.1622 IR Inten -- 19.7931 10.7361 2.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.04 0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 2 6 0.07 0.04 -0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 3 6 0.00 0.02 0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 4 6 -0.23 0.03 0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 5 1 -0.36 0.04 0.09 0.13 -0.01 -0.10 -0.20 0.04 0.10 6 1 -0.47 0.04 0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 7 6 0.04 0.00 -0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 8 6 0.01 0.01 -0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 9 1 -0.05 0.02 0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 10 1 0.13 0.03 -0.10 0.01 0.00 -0.03 0.04 0.00 0.03 11 6 -0.06 -0.03 0.05 0.12 0.19 0.07 0.19 0.11 0.08 12 1 -0.14 -0.03 0.12 0.20 0.11 0.26 0.41 0.03 0.10 13 1 -0.06 -0.07 0.04 0.15 0.35 -0.01 0.16 0.34 0.16 14 6 0.03 -0.10 0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 15 1 0.09 -0.13 0.13 0.24 -0.10 0.16 0.27 -0.33 0.01 16 1 -0.04 -0.17 0.15 0.06 -0.16 0.22 -0.09 -0.42 -0.16 17 8 0.13 0.05 0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 18 16 0.03 0.13 0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 19 8 0.11 -0.30 -0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 7 8 9 A A A Frequencies -- 348.9485 362.3105 394.3058 Red. masses -- 3.9281 4.6310 2.7052 Frc consts -- 0.2818 0.3582 0.2478 IR Inten -- 8.4639 12.2112 5.3265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 4 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 5 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 6 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 7 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 8 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 9 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 1 -0.09 0.05 -0.06 -0.20 0.10 -0.01 0.09 -0.08 0.08 11 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 13 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 14 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 15 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 16 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 8 0.11 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 18 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 19 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.5608 470.3526 529.7674 Red. masses -- 3.3168 3.8420 3.1542 Frc consts -- 0.3880 0.5008 0.5216 IR Inten -- 15.1879 4.2755 20.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.13 0.00 0.14 0.04 3 6 -0.04 -0.03 -0.06 0.03 0.08 0.08 -0.05 -0.09 0.12 4 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 5 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 6 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 7 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.12 8 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 9 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.04 10 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 13 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 0.08 0.12 -0.53 0.02 0.07 -0.48 -0.09 -0.04 0.06 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 8 0.12 -0.03 0.05 0.05 -0.08 -0.13 0.06 0.05 0.03 18 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 559.9650 609.5639 615.3282 Red. masses -- 2.6916 2.2216 1.6027 Frc consts -- 0.4973 0.4864 0.3575 IR Inten -- 8.0481 10.6305 7.4096 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 2 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 3 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 4 6 -0.06 0.02 0.06 0.09 -0.03 0.12 -0.02 0.02 -0.04 5 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 6 1 -0.26 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 7 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 8 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 9 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 10 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 11 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 12 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 13 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 14 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 15 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 16 1 -0.18 -0.19 -0.17 0.05 0.07 -0.39 0.15 0.08 -0.60 17 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 18 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.2932 699.6791 752.7756 Red. masses -- 2.6803 3.4252 4.6395 Frc consts -- 0.6254 0.9879 1.5490 IR Inten -- 58.4063 41.8784 4.2912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 4 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 5 1 -0.02 0.02 -0.07 0.27 0.01 -0.08 -0.09 0.00 -0.06 6 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 7 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 8 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 9 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 10 1 0.20 0.04 -0.24 -0.09 -0.14 0.12 0.05 0.05 -0.11 11 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.40 13 1 -0.10 -0.02 0.31 -0.12 0.04 0.37 -0.03 0.07 0.06 14 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 -0.17 -0.06 0.47 -0.03 0.01 0.06 0.09 0.07 -0.45 16 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 8 0.12 0.20 0.07 -0.09 -0.09 0.00 0.08 -0.03 -0.07 18 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 19 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6934 841.1302 860.3604 Red. masses -- 2.2647 3.9778 1.9139 Frc consts -- 0.8965 1.6581 0.8347 IR Inten -- 11.4012 4.9391 7.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 -0.08 0.03 0.03 2 6 0.07 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 4 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 5 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 6 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 7 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 8 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 9 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 10 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 11 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 13 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 14 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 15 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 18 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.0969 947.7139 965.3173 Red. masses -- 1.7856 1.5818 1.5878 Frc consts -- 0.9101 0.8370 0.8718 IR Inten -- 7.6312 4.4106 1.8934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 4 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 5 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 6 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 7 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 8 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 9 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 10 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.03 0.02 0.01 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 13 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 14 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 15 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 17 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.5515 1030.1870 1041.7713 Red. masses -- 3.5143 1.3605 1.3572 Frc consts -- 2.1862 0.8507 0.8678 IR Inten -- 103.8290 36.4769 108.3497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 2 6 0.29 0.10 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 3 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 4 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.13 -0.27 -0.45 0.01 0.00 -0.02 0.00 -0.01 -0.04 6 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 8 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 9 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 10 1 0.52 -0.07 0.03 0.03 0.00 0.00 0.06 -0.03 0.11 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 12 1 -0.15 0.06 0.07 0.24 0.08 -0.60 0.07 0.03 -0.19 13 1 -0.02 -0.11 0.07 0.24 0.08 -0.61 0.07 0.03 -0.19 14 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 15 1 0.19 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.05 -0.06 -0.04 0.20 0.15 0.10 -0.63 17 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 18 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4025 1077.0098 1086.4431 Red. masses -- 1.7456 4.1335 1.6270 Frc consts -- 1.1762 2.8249 1.1315 IR Inten -- 36.1317 178.5290 55.6495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 4 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.02 5 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 6 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 7 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 8 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 9 1 0.04 -0.21 0.36 -0.23 -0.21 0.65 -0.27 -0.21 0.75 10 1 0.24 -0.19 0.70 -0.15 0.02 -0.05 0.00 0.06 -0.26 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 13 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 18 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.07 -0.01 -0.02 19 8 0.01 0.00 0.00 -0.33 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4766 1146.5622 1192.6377 Red. masses -- 1.7664 1.1695 1.2260 Frc consts -- 1.2950 0.9058 1.0275 IR Inten -- 89.4456 2.0221 3.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 4 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 6 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 7 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 8 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 9 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.23 0.10 -0.12 10 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 13 1 0.00 0.00 0.00 0.00 0.05 0.01 -0.01 0.05 0.01 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.09 0.04 17 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 18 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3133 1229.9832 1262.9307 Red. masses -- 1.9570 2.0955 1.8211 Frc consts -- 1.6557 1.8678 1.7114 IR Inten -- 21.1639 8.2180 42.7255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 4 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 5 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 6 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 7 6 -0.06 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 8 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 9 1 -0.40 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 10 1 -0.05 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 11 6 -0.02 -0.05 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 -0.01 12 1 0.20 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 13 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 18 16 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2685 1313.6410 1330.6712 Red. masses -- 2.1647 2.4492 1.2071 Frc consts -- 2.1930 2.4901 1.2593 IR Inten -- 14.4867 6.8205 18.6405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 2 6 0.05 0.00 0.09 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 0.03 0.10 -0.03 0.10 -0.04 0.09 -0.05 0.02 -0.04 4 6 0.02 -0.14 0.11 -0.02 0.09 -0.07 0.01 -0.01 0.02 5 1 0.20 0.29 0.36 -0.14 -0.25 -0.31 0.01 0.02 0.02 6 1 0.07 0.63 -0.14 0.00 -0.11 0.00 0.00 -0.04 0.02 7 6 -0.03 0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 8 6 -0.09 -0.06 -0.04 -0.16 -0.10 -0.08 0.07 -0.01 0.02 9 1 0.15 0.00 0.06 0.12 -0.03 0.03 0.07 -0.05 0.06 10 1 0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 11 6 0.02 0.01 0.01 0.02 0.01 0.01 0.02 -0.05 0.00 12 1 0.09 -0.04 0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 13 1 0.02 -0.28 -0.03 0.01 -0.26 -0.03 0.01 0.57 0.08 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 15 1 0.15 -0.05 0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 16 1 0.15 0.19 0.09 0.39 0.48 0.18 0.24 0.32 0.12 17 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1908 1734.0076 1790.9422 Red. masses -- 1.4375 8.5840 9.7862 Frc consts -- 1.5440 15.2070 18.4938 IR Inten -- 48.4361 12.5432 9.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 4 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 5 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 6 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 7 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.23 0.00 0.07 8 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 9 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 10 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 11 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 12 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 13 1 -0.02 -0.36 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 14 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.04 -0.06 15 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 0.23 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 16 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 43 44 45 A A A Frequencies -- 1805.2437 2706.2639 2719.9229 Red. masses -- 9.9155 1.0677 1.0704 Frc consts -- 19.0387 4.6072 4.6657 IR Inten -- 0.7772 56.5677 42.8209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 7 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 10 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 12 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.20 -0.05 13 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.06 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 0.00 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.02 -0.02 0.00 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 46 47 48 A A A Frequencies -- 2723.7992 2729.1076 2756.5196 Red. masses -- 1.0943 1.0935 1.0730 Frc consts -- 4.7833 4.7984 4.8036 IR Inten -- 85.0046 70.5488 107.4062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.33 -0.21 6 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.09 -0.03 0.08 0.24 0.09 0.03 0.09 0.03 10 1 -0.02 -0.09 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 11 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.03 -0.10 -0.03 0.16 0.59 0.14 0.00 -0.01 0.00 13 1 -0.13 0.01 -0.05 0.65 -0.05 0.25 0.02 0.00 0.01 14 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.03 0.00 0.01 0.00 16 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2773.5396 2781.3361 2789.8682 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8991 4.8103 4.8375 IR Inten -- 153.4263 176.8356 144.9093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 6 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.05 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 10 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.03 -0.05 0.01 12 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.59 0.16 13 1 -0.03 0.00 -0.01 -0.29 0.00 -0.11 -0.56 0.00 -0.22 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 15 1 -0.02 -0.08 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 16 1 -0.06 0.06 -0.01 0.45 -0.40 0.05 -0.24 0.21 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1084.203781841.232712089.09389 X 0.99940 -0.01034 0.03315 Y 0.01008 0.99992 0.00790 Z -0.03323 -0.00756 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07989 0.04704 0.04146 Rotational constants (GHZ): 1.66458 0.98018 0.86389 Zero-point vibrational energy 353084.3 (Joules/Mol) 84.38917 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.99 164.72 248.84 312.01 415.19 (Kelvin) 432.08 502.06 521.28 567.32 641.06 676.73 762.22 805.66 877.03 885.32 905.41 1006.68 1083.07 1179.35 1210.20 1237.87 1338.20 1363.55 1388.87 1478.42 1482.21 1498.87 1538.63 1549.57 1563.15 1604.92 1649.65 1715.94 1724.10 1769.67 1817.07 1886.62 1890.03 1914.54 1942.62 2494.85 2576.76 2597.34 3893.71 3913.36 3918.93 3926.57 3966.01 3990.50 4001.72 4013.99 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145024 Thermal correction to Gibbs Free Energy= 0.099689 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109992 Sum of electronic and thermal Enthalpies= 0.110936 Sum of electronic and thermal Free Energies= 0.065601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.984 95.415 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.634 32.022 24.338 Vibration 1 0.597 1.973 4.420 Vibration 2 0.607 1.937 3.191 Vibration 3 0.626 1.876 2.403 Vibration 4 0.646 1.815 1.985 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.371 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.140084D-45 -45.853612 -105.581843 Total V=0 0.100926D+17 16.004003 36.850578 Vib (Bot) 0.223841D-59 -59.650061 -137.349342 Vib (Bot) 1 0.337635D+01 0.528448 1.216796 Vib (Bot) 2 0.178721D+01 0.252176 0.580656 Vib (Bot) 3 0.116410D+01 0.065990 0.151948 Vib (Bot) 4 0.913329D+00 -0.039373 -0.090659 Vib (Bot) 5 0.663211D+00 -0.178348 -0.410662 Vib (Bot) 6 0.633158D+00 -0.198488 -0.457035 Vib (Bot) 7 0.529091D+00 -0.276470 -0.636596 Vib (Bot) 8 0.505114D+00 -0.296611 -0.682971 Vib (Bot) 9 0.453902D+00 -0.343038 -0.789874 Vib (Bot) 10 0.386263D+00 -0.413117 -0.951237 Vib (Bot) 11 0.358506D+00 -0.445504 -1.025811 Vib (Bot) 12 0.301951D+00 -0.520064 -1.197492 Vib (Bot) 13 0.277567D+00 -0.556632 -1.281693 Vib (Bot) 14 0.242549D+00 -0.615200 -1.416551 Vib (Bot) 15 0.238834D+00 -0.621904 -1.431987 Vib (V=0) 0.161270D+03 2.207553 5.083079 Vib (V=0) 1 0.391317D+01 0.592529 1.364349 Vib (V=0) 2 0.235583D+01 0.372145 0.856895 Vib (V=0) 3 0.176694D+01 0.247221 0.569248 Vib (V=0) 4 0.154123D+01 0.187869 0.432584 Vib (V=0) 5 0.133057D+01 0.124038 0.285608 Vib (V=0) 6 0.130678D+01 0.116202 0.267564 Vib (V=0) 7 0.122797D+01 0.089187 0.205360 Vib (V=0) 8 0.121073D+01 0.083048 0.191225 Vib (V=0) 9 0.117530D+01 0.070148 0.161521 Vib (V=0) 10 0.113182D+01 0.053778 0.123829 Vib (V=0) 11 0.111524D+01 0.047370 0.109074 Vib (V=0) 12 0.108410D+01 0.035070 0.080751 Vib (V=0) 13 0.107188D+01 0.030145 0.069411 Vib (V=0) 14 0.105572D+01 0.023551 0.054228 Vib (V=0) 15 0.105411D+01 0.022887 0.052700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731030D+06 5.863935 13.502210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011046 0.000120245 0.000018187 2 6 -0.000030390 -0.000076279 0.000043007 3 6 -0.000061944 0.000033994 -0.000152298 4 6 0.000029938 -0.000068785 0.000053068 5 1 -0.000035489 -0.000015437 -0.000015305 6 1 -0.000022663 -0.000024124 -0.000017214 7 6 0.000022150 -0.000008225 0.000036394 8 6 -0.000091250 0.000029643 0.000091527 9 1 0.000009792 0.000004617 0.000003904 10 1 -0.000024211 -0.000007935 0.000009595 11 6 0.000052771 -0.000084295 -0.000042446 12 1 -0.000015249 0.000047270 0.000014792 13 1 -0.000006952 0.000049504 -0.000022060 14 6 0.000029203 -0.000036397 -0.000087586 15 1 0.000001487 -0.000008125 0.000007162 16 1 0.000008445 0.000008638 -0.000002922 17 8 0.000034104 0.000123226 -0.000032319 18 16 0.000150359 -0.000064252 0.000013502 19 8 -0.000061150 -0.000023284 0.000081013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152298 RMS 0.000054004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113573 RMS 0.000027958 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03441 0.03847 0.04410 0.04495 0.04931 Eigenvalues --- 0.05571 0.05673 0.08165 0.08478 0.08555 Eigenvalues --- 0.08648 0.09523 0.09723 0.09957 0.10555 Eigenvalues --- 0.10639 0.10685 0.13685 0.14406 0.14874 Eigenvalues --- 0.15876 0.16373 0.19901 0.25076 0.25899 Eigenvalues --- 0.26174 0.26822 0.26907 0.27140 0.27834 Eigenvalues --- 0.28050 0.28229 0.30538 0.32659 0.34460 Eigenvalues --- 0.36106 0.43426 0.48682 0.64685 0.77189 Eigenvalues --- 0.78177 Angle between quadratic step and forces= 66.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095774 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 0.00001 0.00000 -0.00009 -0.00009 2.84936 R2 2.53834 -0.00008 0.00000 -0.00011 -0.00011 2.53823 R3 2.04061 0.00003 0.00000 0.00016 0.00016 2.04077 R4 2.89124 0.00004 0.00000 0.00011 0.00011 2.89135 R5 2.09390 0.00000 0.00000 -0.00008 -0.00008 2.09383 R6 2.73345 0.00004 0.00000 0.00029 0.00029 2.73373 R7 2.82298 0.00003 0.00000 -0.00001 -0.00001 2.82298 R8 2.84749 -0.00004 0.00000 -0.00020 -0.00020 2.84728 R9 2.08754 0.00000 0.00000 -0.00008 -0.00008 2.08746 R10 3.55344 0.00011 0.00000 0.00100 0.00100 3.55444 R11 2.04807 0.00001 0.00000 0.00004 0.00004 2.04811 R12 2.80672 0.00006 0.00000 0.00020 0.00020 2.80692 R13 2.51870 0.00010 0.00000 0.00010 0.00010 2.51880 R14 2.52440 0.00005 0.00000 0.00005 0.00005 2.52445 R15 2.04025 0.00005 0.00000 0.00027 0.00027 2.04051 R16 2.04241 0.00001 0.00000 -0.00008 -0.00008 2.04233 R17 2.04358 0.00001 0.00000 0.00001 0.00001 2.04359 R18 2.04388 0.00001 0.00000 0.00000 0.00000 2.04388 R19 3.20751 -0.00007 0.00000 -0.00079 -0.00079 3.20672 R20 2.75170 0.00010 0.00000 0.00024 0.00024 2.75194 A1 2.00878 0.00002 0.00000 0.00031 0.00031 2.00909 A2 2.07902 0.00001 0.00000 0.00000 0.00000 2.07902 A3 2.19496 -0.00003 0.00000 -0.00029 -0.00029 2.19467 A4 1.89173 0.00000 0.00000 -0.00008 -0.00008 1.89165 A5 2.00669 0.00000 0.00000 -0.00015 -0.00015 2.00654 A6 1.90177 0.00000 0.00000 0.00058 0.00058 1.90235 A7 1.99758 0.00000 0.00000 0.00036 0.00036 1.99794 A8 1.85348 -0.00001 0.00000 -0.00092 -0.00092 1.85256 A9 1.80270 0.00001 0.00000 0.00017 0.00017 1.80287 A10 1.94058 0.00001 0.00000 0.00006 0.00006 1.94064 A11 1.97831 0.00000 0.00000 0.00029 0.00029 1.97860 A12 1.82159 -0.00002 0.00000 -0.00080 -0.00080 1.82079 A13 1.98291 0.00000 0.00000 0.00014 0.00014 1.98305 A14 1.79796 0.00000 0.00000 0.00043 0.00043 1.79839 A15 1.92673 0.00000 0.00000 -0.00019 -0.00019 1.92654 A16 2.02711 0.00000 0.00000 -0.00012 -0.00012 2.02699 A17 2.18587 -0.00003 0.00000 -0.00019 -0.00019 2.18568 A18 2.06950 0.00003 0.00000 0.00033 0.00033 2.06983 A19 1.95390 -0.00003 0.00000 -0.00026 -0.00026 1.95365 A20 2.13636 0.00002 0.00000 0.00019 0.00019 2.13655 A21 2.19289 0.00001 0.00000 0.00007 0.00007 2.19296 A22 1.96550 0.00001 0.00000 0.00028 0.00028 1.96578 A23 2.13852 -0.00002 0.00000 -0.00017 -0.00017 2.13835 A24 2.17909 0.00002 0.00000 -0.00012 -0.00012 2.17898 A25 2.15926 -0.00005 0.00000 -0.00043 -0.00043 2.15884 A26 2.15348 0.00008 0.00000 0.00077 0.00077 2.15426 A27 1.97042 -0.00003 0.00000 -0.00035 -0.00035 1.97007 A28 2.15415 -0.00001 0.00000 -0.00012 -0.00012 2.15403 A29 2.15699 0.00000 0.00000 -0.00003 -0.00003 2.15696 A30 1.97205 0.00001 0.00000 0.00015 0.00015 1.97219 A31 2.04318 0.00003 0.00000 0.00035 0.00035 2.04353 A32 1.68767 -0.00001 0.00000 -0.00018 -0.00018 1.68749 A33 1.86177 -0.00001 0.00000 -0.00046 -0.00046 1.86131 A34 1.94731 -0.00001 0.00000 0.00005 0.00005 1.94737 D1 -0.91341 0.00000 0.00000 0.00023 0.00023 -0.91319 D2 3.10961 0.00000 0.00000 -0.00008 -0.00008 3.10953 D3 1.09639 -0.00001 0.00000 -0.00059 -0.00059 1.09579 D4 2.25781 -0.00001 0.00000 -0.00069 -0.00069 2.25712 D5 -0.00235 -0.00001 0.00000 -0.00099 -0.00099 -0.00335 D6 -2.01558 -0.00002 0.00000 -0.00151 -0.00151 -2.01709 D7 -0.00129 0.00001 0.00000 -0.00038 -0.00038 -0.00167 D8 -3.10160 0.00000 0.00000 -0.00093 -0.00092 -3.10252 D9 3.10840 0.00001 0.00000 0.00061 0.00061 3.10901 D10 0.00810 0.00000 0.00000 0.00007 0.00007 0.00817 D11 0.94688 -0.00002 0.00000 0.00024 0.00024 0.94712 D12 -2.18687 -0.00001 0.00000 -0.00003 -0.00003 -2.18690 D13 -3.07108 -0.00002 0.00000 0.00026 0.00026 -3.07082 D14 0.07836 -0.00001 0.00000 -0.00001 -0.00001 0.07835 D15 -1.09423 -0.00001 0.00000 0.00009 0.00009 -1.09414 D16 2.05521 0.00000 0.00000 -0.00018 -0.00018 2.05503 D17 -0.92806 0.00003 0.00000 0.00314 0.00314 -0.92492 D18 1.10631 0.00002 0.00000 0.00285 0.00285 1.10916 D19 -3.06915 0.00003 0.00000 0.00293 0.00293 -3.06622 D20 0.88462 0.00000 0.00000 -0.00003 -0.00003 0.88459 D21 -2.29537 0.00001 0.00000 0.00046 0.00046 -2.29491 D22 -3.13946 0.00001 0.00000 0.00045 0.00045 -3.13901 D23 -0.03627 0.00002 0.00000 0.00095 0.00095 -0.03532 D24 -1.04230 0.00001 0.00000 -0.00014 -0.00014 -1.04244 D25 2.06090 0.00001 0.00000 0.00035 0.00035 2.06125 D26 -0.78963 0.00001 0.00000 0.00059 0.00059 -0.78904 D27 2.36378 0.00001 0.00000 0.00090 0.00090 2.36468 D28 -3.04629 0.00000 0.00000 0.00002 0.00002 -3.04627 D29 0.10712 0.00000 0.00000 0.00033 0.00033 0.10745 D30 1.15242 0.00000 0.00000 -0.00009 -0.00009 1.15234 D31 -1.97735 0.00000 0.00000 0.00022 0.00022 -1.97713 D32 1.00567 0.00000 0.00000 0.00213 0.00213 1.00780 D33 -1.00036 0.00002 0.00000 0.00227 0.00227 -0.99809 D34 -1.02312 0.00000 0.00000 0.00221 0.00221 -1.02091 D35 -3.02914 0.00002 0.00000 0.00234 0.00234 -3.02680 D36 3.13710 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:29:31 2018.