Entering Link 1 = C:\G09W\l1.exe PID= 5544. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\End o\Product optimisation 2 endo frozen bonds.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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 -3.08764 -1.30875 0.20683 C -1.81454 -1.86739 0.08526 C -0.69495 -1.04277 -0.11913 C -0.869 0.35371 -0.17915 C -2.14986 0.90678 -0.05335 C -3.25828 0.07825 0.13123 H 0.88023 -1.71762 -1.39478 H -3.95127 -1.95471 0.35965 H -1.69123 -2.9473 0.14117 C 0.648 -1.64404 -0.30886 C 0.14065 1.31688 -0.5164 H -2.28232 1.9873 -0.09747 H -4.25297 0.5108 0.22175 H -0.05183 2.37298 -0.23895 S 2.17706 0.0525 0.42853 O 1.70416 1.50901 0.72392 O 1.33968 -0.16803 1.61016 H 0.56769 1.28476 -1.53725 H 0.70002 -2.68484 0.06134 Add virtual bond connecting atoms O16 and C11 Dist= 3.79D+00. The following ModRedundant input section has been read: B 11 16 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.4356 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,15) 2.4 Frozen ! ! R15 R(10,19) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,16) 2.005 Frozen ! ! R18 R(11,18) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.5596 estimate D2E/DX2 ! ! R20 R(15,17) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8755 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9097 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2982 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7398 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9601 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3053 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1258 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5447 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0392 estimate D2E/DX2 ! ! A11 A(3,4,11) 126.0353 estimate D2E/DX2 ! ! A12 A(5,4,11) 113.5332 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2321 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9398 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.828 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9003 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0521 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0468 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9049 estimate D2E/DX2 ! ! A20 A(3,10,19) 112.4076 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.7492 estimate D2E/DX2 ! ! A22 A(4,11,14) 117.2701 estimate D2E/DX2 ! ! A23 A(4,11,16) 117.8671 estimate D2E/DX2 ! ! A24 A(4,11,18) 117.9354 estimate D2E/DX2 ! ! A25 A(14,11,16) 83.6443 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9867 estimate D2E/DX2 ! ! A27 A(16,11,18) 105.8086 estimate D2E/DX2 ! ! A28 A(16,15,17) 79.3092 estimate D2E/DX2 ! ! A29 A(11,16,15) 91.7071 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2493 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6656 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1641 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6251 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7147 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.46 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9764 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2437 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5231 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2568 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.838 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -173.1652 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3745 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 5.0473 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9536 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -19.2893 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -81.2442 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 162.5129 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0269 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.8447 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 173.2101 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -6.9183 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -162.5159 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -64.9495 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 64.0399 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 24.7265 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 122.2928 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -108.7177 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.7618 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.5779 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.1099 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.5503 estimate D2E/DX2 ! ! D35 D(4,11,16,15) 64.3313 estimate D2E/DX2 ! ! D36 D(14,11,16,15) -178.1135 estimate D2E/DX2 ! ! D37 D(18,11,16,15) -70.1331 estimate D2E/DX2 ! ! D38 D(17,15,16,11) -92.5871 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087637 -1.308746 0.206825 2 6 0 -1.814535 -1.867388 0.085259 3 6 0 -0.694950 -1.042769 -0.119132 4 6 0 -0.869004 0.353707 -0.179149 5 6 0 -2.149861 0.906782 -0.053346 6 6 0 -3.258279 0.078252 0.131234 7 1 0 0.880227 -1.717622 -1.394781 8 1 0 -3.951274 -1.954709 0.359649 9 1 0 -1.691227 -2.947299 0.141168 10 6 0 0.648002 -1.644041 -0.308857 11 6 0 0.140652 1.316882 -0.516402 12 1 0 -2.282315 1.987300 -0.097475 13 1 0 -4.252971 0.510797 0.221750 14 1 0 -0.051827 2.372983 -0.238955 15 16 0 2.177059 0.052500 0.428526 16 8 0 1.704165 1.509013 0.723920 17 8 0 1.339681 -0.168028 1.610164 18 1 0 0.567694 1.284763 -1.537251 19 1 0 0.700019 -2.684840 0.061336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395582 0.000000 3 C 2.429391 1.405433 0.000000 4 C 2.799117 2.428416 1.408560 0.000000 5 C 2.419851 2.797798 2.433484 1.400826 0.000000 6 C 1.399499 2.423226 2.808919 2.425046 1.396110 7 H 4.298403 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156054 3.415335 3.888377 3.406433 9 H 2.153863 1.088365 2.165077 3.416913 3.886145 10 C 3.785941 2.503857 1.483591 2.511798 3.794736 11 C 4.223604 3.784749 2.534562 1.435567 2.372563 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160778 3.408865 3.897343 3.411250 2.157673 14 H 4.792702 4.603585 3.477833 2.179181 2.566309 15 S 5.442350 4.442592 3.122176 3.120656 4.436692 16 O 5.582877 4.918254 3.602510 2.961666 3.977479 17 O 4.782441 3.893872 2.809868 2.890007 4.012404 18 H 4.809318 4.271254 3.003787 2.185271 3.119287 19 H 4.032510 2.644198 2.162153 3.428182 4.586362 6 7 8 9 10 6 C 0.000000 7 H 4.762470 0.000000 8 H 2.159941 5.145643 0.000000 9 H 3.407302 3.237842 2.478060 0.000000 10 C 4.291737 1.112912 4.657978 2.715326 0.000000 11 C 3.675102 3.244493 5.311745 4.687368 3.011236 12 H 2.156218 5.040945 4.305093 4.975601 4.670983 13 H 1.088439 5.824839 2.487721 4.304353 5.380001 14 H 3.960324 4.351747 5.856017 5.580101 4.078128 15 S 5.443523 2.852990 6.449039 4.903571 2.400000 16 O 5.198481 3.947017 6.641841 5.632673 3.481933 17 O 4.836230 3.412042 5.722781 4.366772 2.517871 18 H 4.344834 3.021968 5.874818 5.082338 3.176994 19 H 4.827803 1.757345 4.717691 2.406931 1.105898 11 12 13 14 15 11 C 0.000000 12 H 2.548673 0.000000 13 H 4.527535 2.483033 0.000000 14 H 1.108772 2.268005 4.618398 0.000000 15 S 2.576529 4.889391 6.449658 3.286047 0.000000 16 O 2.004965 4.098227 6.061029 2.181072 1.559589 17 O 2.857431 4.547563 5.802263 3.436898 1.464959 18 H 1.107036 3.269414 5.189598 1.803774 2.823615 19 H 4.081721 5.545127 5.896604 5.122208 3.132013 16 17 18 19 16 O 0.000000 17 O 1.931514 0.000000 18 H 2.540619 3.551448 0.000000 19 H 4.362996 3.023636 4.281441 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061621 -0.536315 -0.309263 2 6 0 1.961958 -1.349763 -0.032332 3 6 0 0.718543 -0.777035 0.285699 4 6 0 0.589345 0.625498 0.301554 5 6 0 1.697283 1.435003 0.019616 6 6 0 2.932876 0.856884 -0.277385 7 1 0 -0.523173 -1.720753 1.745639 8 1 0 4.023457 -0.987532 -0.549613 9 1 0 2.071784 -2.432329 -0.055327 10 6 0 -0.432152 -1.644246 0.639097 11 6 0 -0.563215 1.362559 0.736523 12 1 0 1.594912 2.519635 0.029847 13 1 0 3.793401 1.488793 -0.489254 14 1 0 -0.637035 2.422881 0.420864 15 16 0 -2.365307 -0.347806 0.054159 16 8 0 -2.256439 1.162704 -0.318434 17 8 0 -1.633657 -0.432314 -1.212194 18 1 0 -0.859301 1.281967 1.800181 19 1 0 -0.295910 -2.686407 0.295079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487882 0.7194041 0.6001580 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.785626098913 -1.013488843080 -0.584421965990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.707563482825 -2.550682715451 -0.061098302088 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.357849004156 -1.468383064125 0.539891961121 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 1.113700709282 1.182020053102 0.569854938069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.207399238827 2.711762602972 0.037068668276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.542332596018 1.619276480809 -0.524181794055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.988652990174 -3.251752833667 3.298780532266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.603231722814 -1.866165165370 -1.038617548875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.915105064805 -4.596434860997 -0.104552544626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.816648692482 -3.107174204949 1.207719076446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.064322708791 2.574862424104 1.391827072665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.013947667785 4.761419761259 0.056402249302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.168488837391 2.813411868669 -0.924555206597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.203822427146 4.578581975069 0.795317860869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.469783262194 -0.657257320194 0.102346466793 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.264051814601 2.197192550135 -0.601753215286 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.087164624253 -0.816954160279 -2.290714645495 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.623844154693 2.422566629996 3.401848448564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.559188387342 -5.076573770977 0.557617699988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1865062381 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) = 0.159447266561 A.U. after 24 cycles NFock= 23 Conv=0.73D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.17772 -1.10825 -1.01525 -0.98097 -0.96951 Alpha occ. eigenvalues -- -0.88908 -0.83521 -0.78242 -0.74679 -0.71979 Alpha occ. eigenvalues -- -0.62871 -0.59447 -0.58295 -0.57060 -0.54021 Alpha occ. eigenvalues -- -0.53123 -0.51378 -0.50966 -0.49663 -0.49418 Alpha occ. eigenvalues -- -0.46402 -0.45273 -0.44306 -0.41241 -0.38511 Alpha occ. eigenvalues -- -0.36484 -0.35109 -0.34489 -0.28885 Alpha virt. eigenvalues -- -0.05010 -0.02904 0.01132 0.01309 0.03038 Alpha virt. eigenvalues -- 0.06502 0.09380 0.12984 0.14800 0.15880 Alpha virt. eigenvalues -- 0.16912 0.17152 0.17852 0.18306 0.18553 Alpha virt. eigenvalues -- 0.18729 0.20316 0.20860 0.21433 0.21804 Alpha virt. eigenvalues -- 0.22110 0.22419 0.22542 0.22692 0.23097 Alpha virt. eigenvalues -- 0.25195 0.25910 0.26122 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17772 -1.10825 -1.01525 -0.98097 -0.96951 1 1 C 1S 0.00871 0.31750 -0.38128 -0.14513 0.06456 2 1PX -0.00610 -0.11023 0.05765 -0.05132 -0.03899 3 1PY 0.00209 0.05517 -0.00730 -0.13890 -0.08182 4 1PZ 0.00152 0.02944 -0.01566 0.01351 0.01086 5 2 C 1S 0.01641 0.31662 -0.30430 0.22264 0.20881 6 1PX -0.00984 -0.02036 -0.07612 -0.16312 -0.03340 7 1PY 0.00787 0.12945 -0.06061 -0.02158 0.00413 8 1PZ 0.00192 0.00854 0.01852 0.04567 0.01197 9 3 C 1S 0.06012 0.35960 -0.02015 0.43892 0.17745 10 1PX -0.02347 0.08426 -0.12550 -0.03822 0.03591 11 1PY 0.01629 0.09165 0.11990 -0.07592 -0.06542 12 1PZ 0.00030 -0.01342 0.03855 0.02347 0.00068 13 4 C 1S 0.07894 0.43126 0.36510 0.08264 -0.06059 14 1PX -0.03045 0.09574 -0.12926 -0.08587 -0.05164 15 1PY -0.00658 -0.02152 0.14365 -0.19861 -0.10887 16 1PZ 0.00341 -0.00655 0.06226 0.03132 0.01116 17 5 C 1S 0.02639 0.38894 0.12346 -0.29412 -0.21911 18 1PX -0.01413 -0.01862 -0.18252 -0.10581 -0.01418 19 1PY -0.00944 -0.12977 0.03554 -0.00297 -0.00353 20 1PZ 0.00288 0.01126 0.05226 0.02592 0.00106 21 6 C 1S 0.01002 0.33049 -0.22693 -0.35856 -0.13479 22 1PX -0.00725 -0.11362 -0.03378 0.04322 0.04779 23 1PY -0.00220 -0.06563 0.12283 -0.01881 -0.06177 24 1PZ 0.00168 0.02993 0.00895 -0.01102 -0.01212 25 7 H 1S 0.02099 0.03839 0.00964 0.13865 0.04030 26 8 H 1S 0.00143 0.08944 -0.14641 -0.06105 0.02816 27 9 H 1S 0.00448 0.08806 -0.11334 0.10588 0.09184 28 10 C 1S 0.05913 0.09285 0.00627 0.32718 0.08763 29 1PX -0.01751 0.06260 -0.00970 0.11209 0.06911 30 1PY 0.03413 0.04212 0.03038 0.05683 0.00908 31 1PZ -0.01647 -0.00877 0.01198 -0.01583 0.00570 32 11 C 1S 0.10062 0.19139 0.48233 -0.00237 0.01311 33 1PX -0.02037 0.09891 0.10934 0.02302 -0.08282 34 1PY -0.03678 -0.03723 -0.02381 -0.05586 -0.01663 35 1PZ -0.02110 -0.01897 -0.00941 0.01367 -0.00154 36 12 H 1S 0.00988 0.12331 0.08647 -0.13123 -0.10071 37 13 H 1S 0.00180 0.09289 -0.08245 -0.15100 -0.05921 38 14 H 1S 0.03341 0.07275 0.20245 -0.03314 0.00196 39 15 S 1S 0.56902 -0.05855 -0.04225 -0.00565 0.00129 40 1PX 0.15983 0.00381 0.00522 0.07068 -0.08279 41 1PY 0.15720 -0.01550 0.04588 -0.14523 0.25675 42 1PZ -0.24595 0.04027 0.07700 -0.03003 0.15458 43 1D 0 0.02068 -0.00424 -0.01570 0.02255 -0.06098 44 1D+1 -0.04584 0.00652 0.01398 -0.01349 0.04263 45 1D-1 -0.00729 0.00129 -0.00122 0.01148 -0.02422 46 1D+2 -0.01968 0.00362 -0.00617 0.03005 -0.05721 47 1D-2 0.00049 0.00099 0.00627 -0.00589 0.00894 48 16 O 1S 0.38569 -0.04728 0.07434 -0.32582 0.62392 49 1PX 0.01931 0.01402 0.04800 0.01427 -0.01266 50 1PY -0.23558 0.02952 0.01427 0.06020 -0.10151 51 1PZ 0.03791 0.00316 0.04141 -0.03550 0.08889 52 17 O 1S 0.48699 -0.06565 -0.14939 0.17043 -0.48646 53 1PX -0.14026 0.02712 0.04127 -0.00208 0.06624 54 1PY 0.04705 -0.00424 0.01085 -0.03495 0.05451 55 1PZ 0.25024 -0.02366 -0.03562 0.04800 -0.10134 56 18 H 1S 0.04375 0.06888 0.19968 0.00524 0.02246 57 19 H 1S 0.01608 0.03333 -0.01494 0.13751 0.04082 6 7 8 9 10 O O O O O Eigenvalues -- -0.88908 -0.83521 -0.78242 -0.74679 -0.71979 1 1 C 1S 0.38869 0.09926 0.12907 0.07274 0.24719 2 1PX 0.01553 0.15088 0.10576 -0.00166 0.14071 3 1PY -0.12051 0.21397 0.17854 -0.10807 -0.13495 4 1PZ -0.00210 -0.03612 -0.02710 0.00121 -0.03398 5 2 C 1S 0.19736 -0.24536 -0.31929 0.03076 -0.12892 6 1PX 0.22540 -0.01309 0.01533 0.12209 0.24597 7 1PY 0.00997 -0.02966 0.18537 -0.02405 -0.02920 8 1PZ -0.05624 0.00777 -0.00827 -0.02983 -0.05983 9 3 C 1S -0.20794 0.01431 0.13205 -0.12203 -0.17018 10 1PX 0.06215 -0.25045 -0.10223 -0.02058 -0.19505 11 1PY -0.00183 -0.14216 0.34211 0.01348 0.01719 12 1PZ -0.02081 0.08875 0.02158 0.00490 0.06428 13 4 C 1S -0.04408 -0.17980 0.28194 0.04476 0.16817 14 1PX -0.21316 -0.17073 -0.05544 0.04015 0.05300 15 1PY 0.11744 -0.03106 -0.27845 0.09598 0.18285 16 1PZ 0.07694 0.06036 0.02053 -0.00411 -0.03094 17 5 C 1S -0.30806 -0.10320 -0.28323 0.08640 0.10669 18 1PX -0.08142 0.20726 -0.05531 -0.09306 -0.26186 19 1PY 0.02217 0.04243 -0.20996 0.02279 0.02297 20 1PZ 0.02412 -0.04707 0.01349 0.02488 0.05895 21 6 C 1S -0.09994 0.35684 0.05897 -0.11663 -0.20279 22 1PX 0.13977 0.14070 0.12766 -0.04692 0.00115 23 1PY -0.20545 -0.00770 -0.20518 -0.02337 -0.14906 24 1PZ -0.03292 -0.03249 -0.03073 0.01163 -0.00189 25 7 H 1S -0.08369 0.24608 -0.09227 0.05189 0.21046 26 8 H 1S 0.21073 0.07599 0.07195 0.05924 0.22955 27 9 H 1S 0.09607 -0.09065 -0.25193 0.03557 -0.02373 28 10 C 1S -0.18839 0.46187 -0.16722 0.06376 0.31583 29 1PX -0.06034 0.02722 -0.02446 -0.10216 -0.03813 30 1PY -0.01842 -0.00981 0.13226 -0.00778 -0.10099 31 1PZ -0.00128 0.04984 -0.01416 0.02353 0.08623 32 11 C 1S 0.43638 0.18122 -0.11619 -0.08293 -0.18279 33 1PX -0.00480 -0.07879 0.06670 0.06513 0.16432 34 1PY 0.05153 0.00979 -0.18812 -0.06516 -0.05507 35 1PZ 0.05618 0.06727 -0.03364 -0.00016 -0.15281 36 12 H 1S -0.11926 -0.03005 -0.25356 0.05602 0.07646 37 13 H 1S -0.04525 0.22518 0.01916 -0.08460 -0.14489 38 14 H 1S 0.20767 0.07847 -0.16018 -0.08379 -0.09264 39 15 S 1S -0.02787 0.07353 0.03419 0.55819 -0.18484 40 1PX 0.02890 0.06258 -0.00363 -0.05549 0.02716 41 1PY -0.03229 -0.04149 0.01761 -0.02577 -0.02397 42 1PZ -0.00847 0.08321 0.01023 0.12830 -0.03841 43 1D 0 0.01240 -0.00853 -0.00528 -0.01658 -0.00004 44 1D+1 -0.00833 0.00941 0.00246 0.01498 0.00208 45 1D-1 0.01060 0.00296 -0.00413 -0.00633 -0.00779 46 1D+2 0.01408 0.00388 -0.00112 -0.01341 0.00059 47 1D-2 0.00624 -0.00108 0.00026 -0.00410 -0.00929 48 16 O 1S -0.13507 -0.06686 -0.03389 -0.38680 0.20485 49 1PX 0.06861 0.04745 -0.02719 -0.06849 -0.03164 50 1PY 0.04824 0.01104 -0.04718 -0.26036 0.08714 51 1PZ 0.02319 0.04511 -0.01177 0.06601 -0.07878 52 17 O 1S 0.09369 -0.10223 -0.05496 -0.49127 0.13060 53 1PX -0.00222 0.02827 0.00834 -0.10398 0.04201 54 1PY -0.00475 -0.01853 0.01412 0.00512 -0.01414 55 1PZ 0.00887 0.02826 0.01565 0.18561 -0.06603 56 18 H 1S 0.22561 0.13698 -0.07613 -0.04519 -0.20713 57 19 H 1S -0.08008 0.21261 -0.15240 0.02611 0.18761 11 12 13 14 15 O O O O O Eigenvalues -- -0.62871 -0.59447 -0.58295 -0.57060 -0.54021 1 1 C 1S -0.02962 0.03957 0.14472 0.06820 -0.06047 2 1PX 0.25928 -0.07497 0.20925 0.21302 0.14803 3 1PY -0.13029 -0.31336 -0.08122 0.03715 -0.09421 4 1PZ -0.06818 0.03301 -0.08181 0.00783 -0.00932 5 2 C 1S 0.09729 -0.00572 -0.14130 -0.08465 0.01611 6 1PX -0.03148 0.32118 -0.09749 -0.13633 0.02648 7 1PY -0.29444 0.01470 0.18956 0.05998 -0.17919 8 1PZ 0.00223 -0.05714 -0.02155 0.12066 0.02488 9 3 C 1S 0.09117 -0.01997 0.23936 0.10303 -0.01381 10 1PX -0.09788 -0.18178 -0.07289 0.09381 0.02193 11 1PY -0.02771 0.22464 -0.01118 -0.09291 0.13012 12 1PZ 0.00773 0.09895 -0.06453 0.13424 0.03656 13 4 C 1S 0.11380 -0.04098 -0.14700 -0.06179 0.07726 14 1PX -0.25866 -0.06232 0.09998 0.19331 0.19058 15 1PY 0.00560 -0.28814 -0.15451 0.02507 -0.08755 16 1PZ 0.05627 0.10296 -0.16536 0.20142 0.05025 17 5 C 1S -0.01597 0.11739 0.11900 0.06685 -0.01814 18 1PX -0.00247 0.28127 -0.07446 -0.10097 -0.02533 19 1PY 0.27654 0.10644 0.29264 0.11689 -0.15037 20 1PZ -0.00692 -0.02999 -0.05167 0.15399 0.06626 21 6 C 1S 0.08265 -0.07146 -0.16249 -0.08312 0.02058 22 1PX 0.31397 -0.23519 0.01347 0.09297 0.09722 23 1PY 0.26015 0.22376 -0.03914 -0.08426 0.13706 24 1PZ -0.08053 0.07588 -0.04242 0.05070 0.01392 25 7 H 1S -0.13943 0.06740 -0.12898 0.01841 0.01265 26 8 H 1S 0.18416 0.05896 0.23965 0.15630 0.09326 27 9 H 1S 0.23048 0.00508 -0.20749 -0.09490 0.13437 28 10 C 1S -0.13212 0.01453 -0.04670 -0.03152 -0.01500 29 1PX 0.10451 -0.06529 0.08044 0.14907 -0.10929 30 1PY 0.12654 0.15018 0.19635 -0.02393 0.00208 31 1PZ -0.09041 0.08854 -0.13418 0.06698 0.01366 32 11 C 1S -0.04721 -0.01270 -0.02568 -0.01878 -0.02400 33 1PX 0.19788 -0.16243 -0.21794 0.03001 -0.03541 34 1PY -0.20354 -0.23988 0.29920 0.01169 0.12011 35 1PZ -0.13972 0.26091 -0.10303 0.43469 0.15065 36 12 H 1S 0.17082 0.10784 0.28345 0.12270 -0.11550 37 13 H 1S 0.31019 -0.08356 -0.08649 -0.03358 0.12079 38 14 H 1S -0.12743 -0.19949 0.23682 -0.10009 0.04557 39 15 S 1S -0.03493 -0.05762 0.06560 -0.03424 0.16586 40 1PX -0.01342 0.10827 0.08114 -0.26534 -0.09575 41 1PY 0.05299 0.02002 -0.06998 0.13083 -0.38505 42 1PZ -0.03607 0.09791 0.04446 -0.10963 -0.05091 43 1D 0 -0.00463 -0.01616 0.00146 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.86088 37 13 H 1S 0.00000 0.84307 38 14 H 1S 0.00000 0.00000 0.83876 39 15 S 1S 0.00000 0.00000 0.00000 1.86653 40 1PX 0.00000 0.00000 0.00000 0.00000 0.94687 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79305 42 1PZ 0.00000 0.85569 43 1D 0 0.00000 0.00000 0.09240 44 1D+1 0.00000 0.00000 0.00000 0.07206 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05951 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10299 47 1D-2 0.00000 0.03579 48 16 O 1S 0.00000 0.00000 1.92201 49 1PX 0.00000 0.00000 0.00000 1.56816 50 1PY 0.00000 0.00000 0.00000 0.00000 1.49044 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65875 52 17 O 1S 0.00000 1.88920 53 1PX 0.00000 0.00000 1.57761 54 1PY 0.00000 0.00000 0.00000 1.70439 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47310 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86626 57 19 H 1S 0.00000 0.83868 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03161 3 1PY 0.97592 4 1PZ 0.90661 5 2 C 1S 1.11291 6 1PX 1.00154 7 1PY 1.08874 8 1PZ 1.09081 9 3 C 1S 1.09157 10 1PX 0.91739 11 1PY 0.91037 12 1PZ 0.79484 13 4 C 1S 1.08164 14 1PX 0.96496 15 1PY 1.01330 16 1PZ 1.15725 17 5 C 1S 1.10688 18 1PX 0.96524 19 1PY 1.04657 20 1PZ 0.92543 21 6 C 1S 1.10325 22 1PX 1.04465 23 1PY 1.01847 24 1PZ 1.07993 25 7 H 1S 0.86074 26 8 H 1S 0.86108 27 9 H 1S 0.83321 28 10 C 1S 1.17888 29 1PX 1.18748 30 1PY 1.13024 31 1PZ 1.13907 32 11 C 1S 1.15965 33 1PX 0.75113 34 1PY 1.06570 35 1PZ 0.93865 36 12 H 1S 0.86088 37 13 H 1S 0.84307 38 14 H 1S 0.83876 39 15 S 1S 1.86653 40 1PX 0.94687 41 1PY 0.79305 42 1PZ 0.85569 43 1D 0 0.09240 44 1D+1 0.07206 45 1D-1 0.05951 46 1D+2 0.10299 47 1D-2 0.03579 48 16 O 1S 1.92201 49 1PX 1.56816 50 1PY 1.49044 51 1PZ 1.65875 52 17 O 1S 1.88920 53 1PX 1.57761 54 1PY 1.70439 55 1PZ 1.47310 56 18 H 1S 0.86626 57 19 H 1S 0.83868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022246 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.293991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.714165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.044116 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.246296 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860744 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861083 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833206 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.635668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.915139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860877 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843072 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838761 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.824882 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639366 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644300 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866256 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838682 Mulliken charges: 1 1 C -0.022246 2 C -0.293991 3 C 0.285835 4 C -0.217151 5 C -0.044116 6 C -0.246296 7 H 0.139256 8 H 0.138917 9 H 0.166794 10 C -0.635668 11 C 0.084861 12 H 0.139123 13 H 0.156928 14 H 0.161239 15 S 1.175118 16 O -0.639366 17 O -0.644300 18 H 0.133744 19 H 0.161318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116670 2 C -0.127196 3 C 0.285835 4 C -0.217151 5 C 0.095007 6 C -0.089368 10 C -0.335094 11 C 0.379845 15 S 1.175118 16 O -0.639366 17 O -0.644300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5601 Y= 0.9012 Z= 5.6664 Tot= 5.7649 N-N= 3.411865062381D+02 E-N=-6.115762351826D+02 KE=-3.408908000304D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177723 -0.926399 2 O -1.108247 -1.112054 3 O -1.015246 -1.004127 4 O -0.980972 -0.966838 5 O -0.969507 -0.826566 6 O -0.889078 -0.883780 7 O -0.835209 -0.858218 8 O -0.782419 -0.784613 9 O -0.746791 -0.642364 10 O -0.719791 -0.718693 11 O -0.628711 -0.624271 12 O -0.594471 -0.551233 13 O -0.582949 -0.589045 14 O -0.570600 -0.517298 15 O -0.540214 -0.441615 16 O -0.531226 -0.486641 17 O -0.513779 -0.484026 18 O -0.509660 -0.465345 19 O -0.496626 -0.431597 20 O -0.494184 -0.476853 21 O -0.464019 -0.471464 22 O -0.452728 -0.449517 23 O -0.443062 -0.444301 24 O -0.412414 -0.317693 25 O -0.385111 -0.282606 26 O -0.364844 -0.381071 27 O -0.351086 -0.363835 28 O -0.344886 -0.238224 29 O -0.288847 -0.304249 30 V -0.050100 -0.290204 31 V -0.029036 -0.181722 32 V 0.011322 -0.240174 33 V 0.013094 -0.242411 34 V 0.030376 -0.202536 35 V 0.065019 -0.076271 36 V 0.093798 -0.244085 37 V 0.129844 -0.204650 38 V 0.148003 -0.214061 39 V 0.158797 -0.259273 40 V 0.169125 -0.248042 41 V 0.171515 -0.186697 42 V 0.178521 -0.185188 43 V 0.183065 -0.224597 44 V 0.185533 -0.230365 45 V 0.187293 -0.213593 46 V 0.203162 -0.231186 47 V 0.208600 -0.243603 48 V 0.214326 -0.106437 49 V 0.218037 -0.223199 50 V 0.221098 -0.114105 51 V 0.224195 -0.220479 52 V 0.225423 -0.124498 53 V 0.226916 -0.217365 54 V 0.230973 -0.232885 55 V 0.251950 -0.059279 56 V 0.259104 -0.207708 57 V 0.261222 -0.089094 Total kinetic energy from orbitals=-3.408908000304D+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 0.009467432 -0.011036923 0.000226426 2 6 -0.017167198 -0.001347168 0.005777534 3 6 0.046178972 -0.013745054 -0.001837832 4 6 0.015467510 0.004952990 -0.006033415 5 6 -0.028404258 -0.002030840 0.012624505 6 6 0.003930037 0.014822870 -0.002192474 7 1 0.005631918 0.006531297 0.014999105 8 1 -0.000523126 -0.000210014 -0.000196299 9 1 0.000766807 0.000242987 0.000489684 10 6 -0.017028548 0.016285837 -0.036774286 11 6 0.025179335 0.036551878 0.014049666 12 1 -0.001716869 0.000631522 0.000596340 13 1 0.000380246 -0.000127178 -0.000282918 14 1 0.001008527 -0.004651542 0.001606006 15 16 -0.041360132 -0.045604391 0.024436660 16 8 -0.029136089 0.076548206 -0.116029923 17 8 0.002015451 -0.089396799 0.064898164 18 1 0.013346469 -0.007176584 0.016049598 19 1 0.011963516 0.018758907 0.007593459 ------------------------------------------------------------------- Cartesian Forces: Max 0.116029923 RMS 0.028589038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.236090408 RMS 0.034226391 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00380 0.00983 0.01683 0.01870 0.01942 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02439 0.03154 0.05514 0.06228 Eigenvalues --- 0.07403 0.12516 0.14509 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22375 0.22882 0.24422 0.24883 0.24993 Eigenvalues --- 0.25000 0.32294 0.32730 0.32916 0.33038 Eigenvalues --- 0.34133 0.34870 0.34898 0.34994 0.35002 Eigenvalues --- 0.39511 0.40885 0.41519 0.44660 0.45314 Eigenvalues --- 0.45847 0.46190 0.59563 0.895591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.25674296D-01 EMin= 3.79604365D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.11296245 RMS(Int)= 0.01067734 Iteration 2 RMS(Cart)= 0.01671275 RMS(Int)= 0.00184326 Iteration 3 RMS(Cart)= 0.00049234 RMS(Int)= 0.00180234 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00180234 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00180234 Iteration 1 RMS(Cart)= 0.00059396 RMS(Int)= 0.00010233 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00010504 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00010536 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00477 0.00000 -0.00377 -0.00326 2.63400 R2 2.64467 0.01264 0.00000 0.00929 0.01004 2.65471 R3 2.05841 0.00051 0.00000 0.00046 0.00046 2.05886 R4 2.65588 0.00940 0.00000 0.00713 0.00689 2.66278 R5 2.05671 -0.00013 0.00000 -0.00011 -0.00011 2.05660 R6 2.66179 0.00371 0.00000 0.00305 0.00058 2.66237 R7 2.80358 -0.02573 0.00000 -0.02325 -0.02244 2.78114 R8 2.64718 0.02199 0.00000 0.01679 0.01629 2.66347 R9 2.71283 -0.00619 0.00000 -0.00506 -0.00750 2.70533 R10 2.63826 -0.00775 0.00000 -0.00575 -0.00549 2.63277 R11 2.05886 0.00081 0.00000 0.00072 0.00072 2.05958 R12 2.05685 -0.00042 0.00000 -0.00038 -0.00038 2.05648 R13 2.10310 -0.01389 0.00000 -0.01298 -0.01298 2.09012 R14 4.53534 -0.04467 0.00000 0.00000 0.00000 4.53534 R15 2.08985 -0.01455 0.00000 -0.01341 -0.01341 2.07643 R16 2.09527 -0.00420 0.00000 -0.00390 -0.00390 2.09138 R17 3.78883 -0.04181 0.00000 0.00000 0.00000 3.78883 R18 2.09200 -0.00944 0.00000 -0.00872 -0.00872 2.08327 R19 2.94720 0.07377 0.00000 0.04586 0.04728 2.99447 R20 2.76837 0.06465 0.00000 0.02956 0.02956 2.79793 A1 2.09814 0.00429 0.00000 0.00425 0.00447 2.10261 A2 2.09222 -0.00200 0.00000 -0.00194 -0.00205 2.09017 A3 2.09282 -0.00229 0.00000 -0.00232 -0.00244 2.09038 A4 2.09960 -0.00109 0.00000 -0.00166 -0.00246 2.09714 A5 2.08985 0.00123 0.00000 0.00173 0.00212 2.09198 A6 2.09370 -0.00017 0.00000 -0.00012 0.00026 2.09396 A7 2.08227 -0.00176 0.00000 -0.00170 -0.00159 2.08068 A8 2.09659 0.01524 0.00000 0.01622 0.01955 2.11614 A9 2.10390 -0.01368 0.00000 -0.01497 -0.01849 2.08541 A10 2.09508 0.00165 0.00000 0.00251 0.00424 2.09932 A11 2.19973 -0.04360 0.00000 -0.04754 -0.05390 2.14584 A12 1.98153 0.04195 0.00000 0.04511 0.04978 2.03131 A13 2.09845 -0.00444 0.00000 -0.00473 -0.00604 2.09240 A14 2.09334 0.00397 0.00000 0.00468 0.00533 2.09867 A15 2.09139 0.00047 0.00000 0.00003 0.00068 2.09207 A16 2.09265 0.00128 0.00000 0.00118 0.00114 2.09380 A17 2.09530 -0.00058 0.00000 -0.00051 -0.00049 2.09481 A18 2.09521 -0.00071 0.00000 -0.00068 -0.00066 2.09455 A19 1.91820 0.01297 0.00000 0.02032 0.01992 1.93812 A20 1.96188 0.01877 0.00000 0.02789 0.02750 1.98939 A21 1.82822 0.00233 0.00000 0.00909 0.00836 1.83658 A22 2.04675 0.02188 0.00000 0.03285 0.03402 2.08077 A23 2.05717 -0.00632 0.00000 -0.00982 -0.01660 2.04057 A24 2.05836 -0.00903 0.00000 -0.01258 -0.01173 2.04663 A25 1.45987 -0.01445 0.00000 -0.02161 -0.01726 1.44261 A26 1.90218 0.00191 0.00000 0.00534 0.00468 1.90685 A27 1.84671 0.00451 0.00000 0.00304 0.00423 1.85094 A28 1.38421 0.23609 0.00000 0.25441 0.25441 1.63862 A29 1.60059 0.10250 0.00000 0.11041 0.10170 1.70229 D1 -0.00435 0.00153 0.00000 0.00286 0.00276 -0.00160 D2 -3.13724 0.00492 0.00000 0.01035 0.00995 -3.12729 D3 3.13576 -0.00140 0.00000 -0.00312 -0.00301 3.13274 D4 0.00286 0.00199 0.00000 0.00437 0.00418 0.00705 D5 -0.01091 -0.00280 0.00000 -0.00598 -0.00576 -0.01667 D6 3.13661 -0.00198 0.00000 -0.00373 -0.00360 3.13301 D7 3.13217 0.00013 0.00000 0.00000 0.00001 3.13218 D8 -0.00349 0.00095 0.00000 0.00226 0.00217 -0.00132 D9 0.01704 0.00345 0.00000 0.00764 0.00733 0.02437 D10 -3.09349 0.01130 0.00000 0.02434 0.02345 -3.07004 D11 -3.13327 0.00006 0.00000 0.00014 0.00013 -3.13314 D12 0.03939 0.00790 0.00000 0.01684 0.01626 0.05564 D13 -0.01462 -0.00729 0.00000 -0.01517 -0.01461 -0.02923 D14 -3.02230 -0.01062 0.00000 -0.01946 -0.01965 -3.04196 D15 3.09577 -0.01464 0.00000 -0.03138 -0.02976 3.06601 D16 0.08809 -0.01797 0.00000 -0.03566 -0.03480 0.05329 D17 1.69216 0.00377 0.00000 0.00431 0.00499 1.69715 D18 -0.33666 -0.01879 0.00000 -0.03686 -0.03674 -0.37341 D19 -1.41798 0.01149 0.00000 0.02097 0.02085 -1.39713 D20 2.83639 -0.01107 0.00000 -0.02020 -0.02089 2.81550 D21 -0.00047 0.00614 0.00000 0.01223 0.01176 0.01129 D22 3.13888 0.00287 0.00000 0.00501 0.00482 -3.13948 D23 3.02309 0.00314 0.00000 0.00958 0.00912 3.03220 D24 -0.12075 -0.00012 0.00000 0.00235 0.00218 -0.11857 D25 -2.83644 -0.01034 0.00000 -0.02598 -0.02380 -2.86023 D26 -1.13358 -0.01934 0.00000 -0.03958 -0.03588 -1.16946 D27 1.11771 -0.02922 0.00000 -0.05962 -0.05974 1.05797 D28 0.43156 -0.01128 0.00000 -0.02771 -0.02600 0.40556 D29 2.13441 -0.02028 0.00000 -0.04131 -0.03808 2.09633 D30 -1.89748 -0.03016 0.00000 -0.06135 -0.06194 -1.95942 D31 0.01330 -0.00110 0.00000 -0.00164 -0.00155 0.01174 D32 -3.13423 -0.00192 0.00000 -0.00389 -0.00371 -3.13794 D33 -3.12606 0.00216 0.00000 0.00558 0.00535 -3.12070 D34 0.00961 0.00134 0.00000 0.00332 0.00319 0.01280 D35 1.12279 -0.04929 0.00000 -0.10412 -0.10662 1.01617 D36 -3.10867 -0.03305 0.00000 -0.07974 -0.07941 3.09510 D37 -1.22405 -0.03496 0.00000 -0.07991 -0.07919 -1.30325 D38 -1.61595 -0.07474 0.00000 -0.14894 -0.14894 -1.76489 Item Value Threshold Converged? Maximum Force 0.236090 0.000450 NO RMS Force 0.033984 0.000300 NO Maximum Displacement 0.681408 0.001800 NO RMS Displacement 0.125215 0.001200 NO Predicted change in Energy=-1.030307D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081085 -1.307419 0.243305 2 6 0 -1.806493 -1.850801 0.091711 3 6 0 -0.704115 -1.010327 -0.161022 4 6 0 -0.902787 0.382833 -0.228366 5 6 0 -2.195525 0.924407 -0.079809 6 6 0 -3.279976 0.079974 0.148029 7 1 0 0.841364 -1.627815 -1.498417 8 1 0 -3.930135 -1.964047 0.430313 9 1 0 -1.665792 -2.928164 0.154148 10 6 0 0.635913 -1.563984 -0.413498 11 6 0 0.132801 1.300085 -0.596722 12 1 0 -2.348802 2.002098 -0.133976 13 1 0 -4.279467 0.495704 0.259634 14 1 0 0.004174 2.376980 -0.376363 15 16 0 2.127930 -0.030287 0.673542 16 8 0 1.673039 1.487624 0.673074 17 8 0 1.479661 -0.328908 1.970750 18 1 0 0.576578 1.184625 -1.599248 19 1 0 0.776335 -2.585042 -0.032597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393854 0.000000 3 C 2.429348 1.409081 0.000000 4 C 2.797215 2.430691 1.408865 0.000000 5 C 2.422739 2.807588 2.444196 1.409448 0.000000 6 C 1.404811 2.429448 2.814130 2.425784 1.393202 7 H 4.303702 3.096671 2.135046 2.949202 4.212954 8 H 1.089504 2.153446 3.415621 3.886714 3.407677 9 H 2.153559 1.088304 2.168469 3.419240 3.895852 10 C 3.783291 2.510547 1.471718 2.488367 3.784241 11 C 4.223006 3.763361 2.495649 1.431600 2.414422 12 H 3.410496 3.897418 3.432263 2.172990 1.089883 13 H 2.165095 3.413193 3.902335 3.413628 2.154488 14 H 4.845369 4.622958 3.467260 2.195700 2.652657 15 S 5.380521 4.374070 3.110861 3.188942 4.491241 16 O 5.531605 4.856975 3.547722 2.944152 3.981185 17 O 4.974128 4.079921 3.126925 3.319449 4.391194 18 H 4.794140 4.213334 2.920014 2.170416 3.171903 19 H 4.072853 2.688041 2.165168 3.415561 4.598958 6 7 8 9 10 6 C 0.000000 7 H 4.755289 0.000000 8 H 2.163426 5.157543 0.000000 9 H 3.413872 3.272264 2.476497 0.000000 10 C 4.283935 1.106044 4.660564 2.735152 0.000000 11 C 3.700050 3.144473 5.311949 4.655838 2.913689 12 H 2.154338 5.021466 4.306895 4.985680 4.658712 13 H 1.088241 5.815753 2.490289 4.308747 5.371813 14 H 4.041889 4.242437 5.913884 5.587019 3.991450 15 S 5.434498 2.987433 6.363862 4.802061 2.400000 16 O 5.175858 3.887545 6.585478 5.560239 3.401261 17 O 5.113086 3.758949 5.857689 4.466549 2.814598 18 H 4.375642 2.826675 5.860351 5.001765 2.994056 19 H 4.856810 1.751896 4.769778 2.473175 1.098801 11 12 13 14 15 11 C 0.000000 12 H 2.620173 0.000000 13 H 4.566013 2.480246 0.000000 14 H 1.106710 2.394949 4.721575 0.000000 15 S 2.713669 4.982349 6.442260 3.377510 0.000000 16 O 2.004965 4.134152 6.048732 2.162726 1.584606 17 O 3.325591 4.951827 6.064277 3.873994 1.480599 18 H 1.102420 3.372408 5.245115 1.801334 3.008035 19 H 3.978264 5.551451 5.927692 5.033495 2.975267 16 17 18 19 16 O 0.000000 17 O 2.240791 0.000000 18 H 2.541157 3.981359 0.000000 19 H 4.229498 3.098098 4.087136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009902 -0.661306 -0.370923 2 6 0 1.894169 -1.387761 0.041671 3 6 0 0.708699 -0.718613 0.405550 4 6 0 0.657802 0.686630 0.318354 5 6 0 1.791953 1.414673 -0.094196 6 6 0 2.964535 0.741519 -0.430243 7 1 0 -0.475585 -1.427003 2.034683 8 1 0 3.925813 -1.184914 -0.642879 9 1 0 1.944513 -2.473505 0.096729 10 6 0 -0.453315 -1.454456 0.929205 11 6 0 -0.459150 1.455289 0.777768 12 1 0 1.752502 2.501880 -0.159544 13 1 0 3.842455 1.301852 -0.745760 14 1 0 -0.564311 2.506229 0.447205 15 16 0 -2.348249 -0.324210 -0.015129 16 8 0 -2.183250 1.238103 -0.222329 17 8 0 -1.862164 -0.657452 -1.373379 18 1 0 -0.716065 1.383191 1.847406 19 1 0 -0.461593 -2.521425 0.666772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928060 0.6989560 0.5966954 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 337.4860569444 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999167 0.037549 -0.008017 0.013794 Ang= 4.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.798539306371E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0023 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 0.008866549 -0.008093517 -0.000267546 2 6 -0.014064668 -0.000001183 0.005767765 3 6 0.034350439 -0.011170074 -0.004733413 4 6 0.010004412 0.006443878 -0.004276383 5 6 -0.018176974 -0.003789615 0.012666331 6 6 0.004527817 0.011249363 -0.001944615 7 1 0.009186254 0.010314802 0.013815424 8 1 -0.000677776 -0.000011148 -0.000085197 9 1 0.000954000 0.000268733 0.000554163 10 6 -0.006449718 0.018986284 -0.002651866 11 6 0.027179821 0.037137313 0.016139331 12 1 -0.000112597 0.000004314 -0.000006028 13 1 0.000043610 -0.000430100 -0.000344521 14 1 -0.001719457 -0.005077528 0.001699257 15 16 -0.052962411 -0.019824916 0.025545881 16 8 -0.041906906 -0.014378378 -0.082961585 17 8 0.019197898 -0.027906053 0.000617465 18 1 0.014771214 -0.006913365 0.015167041 19 1 0.006988493 0.013191190 0.005298497 ------------------------------------------------------------------- Cartesian Forces: Max 0.082961585 RMS 0.018877263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090845841 RMS 0.016952485 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.96D-02 DEPred=-1.03D-01 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1727D+00 Trust test= 7.73D-01 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00985 0.01684 0.01874 0.01949 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.02873 0.03807 0.05122 0.06094 Eigenvalues --- 0.07819 0.12471 0.14419 0.15939 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16022 0.21999 Eigenvalues --- 0.22091 0.22551 0.24030 0.24421 0.24906 Eigenvalues --- 0.32191 0.32714 0.32891 0.33011 0.33850 Eigenvalues --- 0.34870 0.34898 0.34994 0.35002 0.39634 Eigenvalues --- 0.40884 0.41511 0.42974 0.44680 0.45277 Eigenvalues --- 0.45819 0.46309 0.64503 0.962481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.72032620D-02 EMin= 3.12747659D-03 Quartic linear search produced a step of 0.91616. Iteration 1 RMS(Cart)= 0.14804590 RMS(Int)= 0.02085353 Iteration 2 RMS(Cart)= 0.04994343 RMS(Int)= 0.00673760 Iteration 3 RMS(Cart)= 0.00204784 RMS(Int)= 0.00661353 Iteration 4 RMS(Cart)= 0.00004080 RMS(Int)= 0.00661352 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00661352 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00661352 Iteration 1 RMS(Cart)= 0.00166687 RMS(Int)= 0.00026592 Iteration 2 RMS(Cart)= 0.00010624 RMS(Int)= 0.00027370 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00027471 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00027477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 -0.00564 -0.00299 -0.01659 -0.01864 2.61536 R2 2.65471 0.00844 0.00920 0.01109 0.02165 2.67636 R3 2.05886 0.00052 0.00042 0.00160 0.00202 2.06088 R4 2.66278 0.00623 0.00631 0.01196 0.01787 2.68064 R5 2.05660 -0.00011 -0.00011 -0.00031 -0.00041 2.05619 R6 2.66237 0.00171 0.00053 0.01110 0.00766 2.67003 R7 2.78114 -0.02276 -0.02056 -0.06922 -0.08720 2.69395 R8 2.66347 0.01137 0.01493 0.01485 0.02883 2.69230 R9 2.70533 -0.00484 -0.00687 -0.00121 -0.01267 2.69266 R10 2.63277 -0.00705 -0.00503 -0.01693 -0.02151 2.61126 R11 2.05958 0.00002 0.00066 -0.00131 -0.00064 2.05894 R12 2.05648 -0.00024 -0.00034 -0.00041 -0.00076 2.05572 R13 2.09012 -0.01244 -0.01189 -0.03790 -0.04979 2.04033 R14 4.53534 -0.05165 0.00000 0.00000 0.00000 4.53534 R15 2.07643 -0.00953 -0.01229 -0.02135 -0.03364 2.04279 R16 2.09138 -0.00440 -0.00357 -0.01456 -0.01813 2.07325 R17 3.78883 -0.05734 0.00000 0.00000 0.00000 3.78883 R18 2.08327 -0.00712 -0.00799 -0.01862 -0.02662 2.05666 R19 2.99447 0.01365 0.04331 -0.04265 0.00140 2.99587 R20 2.79793 -0.00224 0.02708 -0.05204 -0.02496 2.77297 A1 2.10261 0.00271 0.00409 0.00430 0.00882 2.11143 A2 2.09017 -0.00094 -0.00188 0.00118 -0.00093 2.08924 A3 2.09038 -0.00177 -0.00223 -0.00540 -0.00787 2.08252 A4 2.09714 -0.00137 -0.00225 -0.00195 -0.00551 2.09163 A5 2.09198 0.00158 0.00195 0.00689 0.00947 2.10145 A6 2.09396 -0.00021 0.00024 -0.00472 -0.00387 2.09009 A7 2.08068 -0.00080 -0.00146 0.00009 -0.00152 2.07915 A8 2.11614 0.01297 0.01791 0.02644 0.04978 2.16592 A9 2.08541 -0.01217 -0.01694 -0.02441 -0.04732 2.03809 A10 2.09932 0.00098 0.00389 -0.00585 0.00124 2.10057 A11 2.14584 -0.02684 -0.04938 -0.03099 -0.09261 2.05322 A12 2.03131 0.02606 0.04561 0.04110 0.09516 2.12647 A13 2.09240 -0.00270 -0.00554 0.00094 -0.00704 2.08537 A14 2.09867 0.00147 0.00488 -0.00504 0.00101 2.09968 A15 2.09207 0.00124 0.00062 0.00426 0.00605 2.09813 A16 2.09380 0.00117 0.00105 0.00285 0.00382 2.09761 A17 2.09481 -0.00093 -0.00045 -0.00478 -0.00520 2.08961 A18 2.09455 -0.00024 -0.00061 0.00192 0.00135 2.09590 A19 1.93812 0.01607 0.01825 0.14448 0.14159 2.07971 A20 1.98939 0.01119 0.02520 0.07884 0.08284 2.07223 A21 1.83658 0.00240 0.00766 0.08677 0.06718 1.90376 A22 2.08077 0.00715 0.03116 0.00671 0.03561 2.11638 A23 2.04057 -0.01725 -0.01521 -0.08008 -0.11268 1.92789 A24 2.04663 0.00538 -0.01075 0.05972 0.03684 2.08347 A25 1.44261 0.00497 -0.01581 0.05192 0.05100 1.49361 A26 1.90685 0.00182 0.00428 0.05811 0.05605 1.96291 A27 1.85094 -0.00454 0.00387 -0.12263 -0.12153 1.72941 A28 1.63862 0.09085 0.23308 0.03623 0.26931 1.90793 A29 1.70229 0.06562 0.09317 0.23685 0.30626 2.00856 D1 -0.00160 -0.00006 0.00252 -0.01492 -0.01330 -0.01490 D2 -3.12729 0.00023 0.00912 -0.03021 -0.02277 3.13312 D3 3.13274 -0.00041 -0.00276 -0.00153 -0.00419 3.12855 D4 0.00705 -0.00012 0.00383 -0.01681 -0.01366 -0.00661 D5 -0.01667 -0.00054 -0.00528 0.00540 0.00067 -0.01600 D6 3.13301 -0.00035 -0.00330 0.00733 0.00483 3.13785 D7 3.13218 -0.00020 0.00001 -0.00803 -0.00843 3.12374 D8 -0.00132 0.00000 0.00199 -0.00609 -0.00427 -0.00560 D9 0.02437 0.00078 0.00671 -0.00070 0.00557 0.02994 D10 -3.07004 0.00115 0.02148 -0.05261 -0.03449 -3.10453 D11 -3.13314 0.00051 0.00012 0.01471 0.01510 -3.11803 D12 0.05564 0.00088 0.01489 -0.03721 -0.02497 0.03068 D13 -0.02923 -0.00099 -0.01338 0.02574 0.01420 -0.01503 D14 -3.04196 -0.00481 -0.01801 -0.01794 -0.03404 -3.07599 D15 3.06601 -0.00067 -0.02726 0.07811 0.05394 3.11995 D16 0.05329 -0.00449 -0.03188 0.03444 0.00570 0.05900 D17 1.69715 0.01202 0.00458 0.23440 0.24758 1.94473 D18 -0.37341 -0.01022 -0.03366 -0.03477 -0.07487 -0.44827 D19 -1.39713 0.01208 0.01910 0.18169 0.20723 -1.18990 D20 2.81550 -0.01015 -0.01914 -0.08748 -0.11521 2.70029 D21 0.01129 0.00043 0.01078 -0.03526 -0.02662 -0.01533 D22 -3.13948 0.00036 0.00442 -0.01525 -0.01228 3.13142 D23 3.03220 0.00033 0.00835 0.00070 0.00997 3.04217 D24 -0.11857 0.00025 0.00200 0.02071 0.02431 -0.09426 D25 -2.86023 0.00154 -0.02180 0.05099 0.03739 -2.82284 D26 -1.16946 0.00128 -0.03287 0.07151 0.04799 -1.12147 D27 1.05797 -0.01807 -0.05473 -0.13764 -0.19336 0.86461 D28 0.40556 -0.00060 -0.02382 0.01189 -0.00490 0.40066 D29 2.09633 -0.00086 -0.03489 0.03240 0.00569 2.10203 D30 -1.95942 -0.02020 -0.05675 -0.17674 -0.23565 -2.19508 D31 0.01174 0.00032 -0.00142 0.01953 0.01905 0.03080 D32 -3.13794 0.00012 -0.00340 0.01756 0.01485 -3.12309 D33 -3.12070 0.00039 0.00490 -0.00036 0.00475 -3.11596 D34 0.01280 0.00019 0.00292 -0.00232 0.00054 0.01334 D35 1.01617 -0.01962 -0.09768 0.00429 -0.08949 0.92668 D36 3.09510 -0.01135 -0.07276 0.02749 -0.04297 3.05214 D37 -1.30325 -0.00796 -0.07256 0.10670 0.02824 -1.27501 D38 -1.76489 -0.02625 -0.13645 0.00202 -0.13443 -1.89933 Item Value Threshold Converged? Maximum Force 0.090846 0.000450 NO RMS Force 0.014969 0.000300 NO Maximum Displacement 0.664870 0.001800 NO RMS Displacement 0.192100 0.001200 NO Predicted change in Energy=-4.291743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.082876 -1.304123 0.290467 2 6 0 -1.814612 -1.820801 0.090522 3 6 0 -0.744055 -0.953300 -0.246513 4 6 0 -0.986726 0.435696 -0.336711 5 6 0 -2.294153 0.954355 -0.109970 6 6 0 -3.329058 0.086312 0.181392 7 1 0 0.973496 -1.311825 -1.519049 8 1 0 -3.906783 -1.974572 0.537494 9 1 0 -1.634365 -2.889742 0.184381 10 6 0 0.585716 -1.391621 -0.514559 11 6 0 0.090035 1.268965 -0.756920 12 1 0 -2.478376 2.026507 -0.170424 13 1 0 -4.334641 0.470079 0.339261 14 1 0 0.078926 2.350270 -0.571659 15 16 0 2.095375 -0.240832 0.953983 16 8 0 1.583166 1.212117 0.579947 17 8 0 1.677327 -0.565499 2.322584 18 1 0 0.650597 1.006097 -1.651987 19 1 0 0.924624 -2.320545 -0.077750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383990 0.000000 3 C 2.425182 1.418535 0.000000 4 C 2.795384 2.441250 1.412917 0.000000 5 C 2.425522 2.823410 2.461827 1.424705 0.000000 6 C 1.416267 2.436983 2.818889 2.424257 1.381818 7 H 4.441685 3.259343 2.167457 2.879970 4.218839 8 H 1.090572 2.144904 3.414749 3.885918 3.405642 9 H 2.150261 1.088087 2.174426 3.427756 3.911399 10 C 3.756899 2.512347 1.425575 2.417290 3.736434 11 C 4.217247 3.727263 2.427896 1.424895 2.490357 12 H 3.416275 3.912857 3.448609 2.187087 1.089542 13 H 2.171886 3.414754 3.906589 3.415648 2.144743 14 H 4.908650 4.628368 3.420028 2.203726 2.791637 15 S 5.327769 4.304632 3.164042 3.409241 4.672089 16 O 5.309163 4.580722 3.284513 2.836800 3.946648 17 O 5.228250 4.330303 3.551583 3.895051 4.898972 18 H 4.800945 4.135812 2.785614 2.176266 3.324462 19 H 4.150754 2.789529 2.163870 3.364103 4.592008 6 7 8 9 10 6 C 0.000000 7 H 4.833039 0.000000 8 H 2.169751 5.337202 0.000000 9 H 3.424747 3.491766 2.475098 0.000000 10 C 4.241944 1.079695 4.650720 2.767967 0.000000 11 C 3.737553 2.832282 5.307598 4.599396 2.717196 12 H 2.147508 4.987852 4.306986 5.000774 4.603334 13 H 1.087840 5.899561 2.489714 4.313220 5.329619 14 H 4.160162 3.886997 5.985011 5.564592 3.776485 15 S 5.488934 2.919165 6.261407 4.638962 2.400000 16 O 5.055317 3.338827 6.347939 5.228214 2.995379 17 O 5.483927 3.976246 6.029454 4.576169 3.150155 18 H 4.477158 2.344078 5.869236 4.875537 2.654619 19 H 4.894276 1.759900 4.882696 2.634601 1.081000 11 12 13 14 15 11 C 0.000000 12 H 2.741274 0.000000 13 H 4.627914 2.475473 0.000000 14 H 1.097117 2.608756 4.883079 0.000000 15 S 3.037772 5.227266 6.498336 3.620422 0.000000 16 O 2.004965 4.209800 5.969002 2.210051 1.585346 17 O 3.920216 5.495767 6.414807 4.408314 1.467393 18 H 1.088335 3.609257 5.394903 1.816787 3.230061 19 H 3.747318 5.521400 5.968362 4.772385 2.600064 16 17 18 19 16 O 0.000000 17 O 2.491098 0.000000 18 H 2.427685 4.395600 0.000000 19 H 3.653210 3.067304 3.690510 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888759 -0.971759 -0.332740 2 6 0 1.740788 -1.449490 0.275012 3 6 0 0.690395 -0.554042 0.602252 4 6 0 0.821620 0.812092 0.266406 5 6 0 2.002009 1.285447 -0.375778 6 6 0 3.027192 0.401084 -0.652040 7 1 0 -0.686923 -0.596046 2.275304 8 1 0 3.699963 -1.660185 -0.572250 9 1 0 1.641070 -2.507414 0.509078 10 6 0 -0.510361 -0.939449 1.267017 11 6 0 -0.214516 1.697501 0.682101 12 1 0 2.098386 2.337325 -0.642925 13 1 0 3.939844 0.755178 -1.126465 14 1 0 -0.338559 2.685140 0.220747 15 16 0 -2.388251 -0.284372 -0.076264 16 8 0 -1.941285 1.229567 -0.222991 17 8 0 -2.235876 -0.962870 -1.368419 18 1 0 -0.551530 1.676477 1.716727 19 1 0 -0.848259 -1.962408 1.177910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8866622 0.6700698 0.5884223 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 335.3428299931 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994795 0.095035 -0.009339 0.035548 Ang= 11.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.351575425858E-01 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0010 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 0.006978237 -0.007346136 0.000042417 2 6 -0.011144107 -0.000512550 0.008648810 3 6 0.018230760 -0.004034981 -0.005170433 4 6 0.005666042 0.014693718 -0.009706818 5 6 -0.004630444 -0.003791511 0.008813004 6 6 0.003108873 0.008416294 -0.000855625 7 1 0.004888782 0.010755626 0.006048869 8 1 -0.000848039 0.000512508 -0.000503752 9 1 0.001040695 0.000260691 -0.000441733 10 6 0.021787461 -0.006730076 0.027558145 11 6 0.018175948 0.020480101 0.024295728 12 1 0.001675225 -0.000275228 -0.000618993 13 1 -0.000498480 -0.000964876 -0.000212072 14 1 -0.002689873 -0.003535929 0.000765299 15 16 -0.053235096 0.023031839 -0.007477862 16 8 -0.021294370 -0.033955581 -0.037706376 17 8 0.008150613 -0.006962125 -0.020058813 18 1 0.009777016 -0.004738279 0.009373738 19 1 -0.005139242 -0.005303506 -0.002793534 ------------------------------------------------------------------- Cartesian Forces: Max 0.053235096 RMS 0.014062145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058807995 RMS 0.012378892 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.47D-02 DEPred=-4.29D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 8.4853D-01 2.1839D+00 Trust test= 1.04D+00 RLast= 7.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00935 0.01683 0.01843 0.01953 Eigenvalues --- 0.02074 0.02089 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.03062 0.03377 0.03882 0.05344 Eigenvalues --- 0.08631 0.12330 0.12888 0.15705 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.19560 Eigenvalues --- 0.21997 0.22620 0.24443 0.24867 0.29911 Eigenvalues --- 0.32540 0.32674 0.32912 0.33120 0.33839 Eigenvalues --- 0.34876 0.34899 0.34994 0.35002 0.36256 Eigenvalues --- 0.39910 0.41589 0.43102 0.45087 0.45687 Eigenvalues --- 0.46202 0.46839 0.69235 0.976991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.46952022D-02 EMin= 2.80983839D-03 Quartic linear search produced a step of 0.10147. Iteration 1 RMS(Cart)= 0.09719816 RMS(Int)= 0.01481880 Iteration 2 RMS(Cart)= 0.02260266 RMS(Int)= 0.00203772 Iteration 3 RMS(Cart)= 0.00070404 RMS(Int)= 0.00192621 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00192621 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192621 Iteration 1 RMS(Cart)= 0.00006208 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61536 -0.00747 -0.00189 -0.02054 -0.02242 2.59295 R2 2.67636 0.00151 0.00220 0.00680 0.00897 2.68533 R3 2.06088 0.00021 0.00020 0.00105 0.00125 2.06213 R4 2.68064 0.00844 0.00181 0.02369 0.02553 2.70617 R5 2.05619 -0.00012 -0.00004 -0.00042 -0.00046 2.05573 R6 2.67003 0.03158 0.00078 0.07062 0.07130 2.74133 R7 2.69395 0.00205 -0.00885 -0.01718 -0.02595 2.66799 R8 2.69230 0.00192 0.00293 0.01369 0.01660 2.70890 R9 2.69266 -0.00289 -0.00129 -0.00937 -0.01083 2.68183 R10 2.61126 -0.00608 -0.00218 -0.01901 -0.02123 2.59003 R11 2.05894 -0.00052 -0.00007 -0.00137 -0.00144 2.05750 R12 2.05572 0.00009 -0.00008 0.00001 -0.00006 2.05565 R13 2.04033 -0.00308 -0.00505 -0.02107 -0.02612 2.01421 R14 4.53534 -0.03897 0.00000 0.00000 0.00000 4.53534 R15 2.04279 0.00182 -0.00341 -0.00424 -0.00765 2.03514 R16 2.07325 -0.00333 -0.00184 -0.01357 -0.01541 2.05784 R17 3.78883 -0.05881 0.00000 0.00000 0.00000 3.78883 R18 2.05666 -0.00153 -0.00270 -0.01115 -0.01385 2.04280 R19 2.99587 -0.03937 0.00014 -0.05464 -0.05445 2.94142 R20 2.77297 -0.01949 -0.00253 -0.02215 -0.02468 2.74829 A1 2.11143 0.00134 0.00089 0.00067 0.00140 2.11283 A2 2.08924 0.00027 -0.00009 0.00515 0.00512 2.09435 A3 2.08252 -0.00161 -0.00080 -0.00582 -0.00655 2.07596 A4 2.09163 0.00639 -0.00056 0.02379 0.02312 2.11476 A5 2.10145 -0.00202 0.00096 -0.00441 -0.00343 2.09802 A6 2.09009 -0.00437 -0.00039 -0.01932 -0.01969 2.07040 A7 2.07915 -0.00921 -0.00015 -0.02742 -0.02760 2.05155 A8 2.16592 -0.02332 0.00505 -0.07274 -0.06758 2.09834 A9 2.03809 0.03254 -0.00480 0.10028 0.09508 2.13317 A10 2.10057 -0.00626 0.00013 -0.01723 -0.01717 2.08340 A11 2.05322 0.02511 -0.00940 0.06256 0.05253 2.10575 A12 2.12647 -0.01875 0.00966 -0.04326 -0.03346 2.09301 A13 2.08537 0.00646 -0.00071 0.02198 0.02096 2.10633 A14 2.09968 -0.00499 0.00010 -0.02010 -0.01995 2.07973 A15 2.09813 -0.00148 0.00061 -0.00198 -0.00134 2.09679 A16 2.09761 0.00128 0.00039 -0.00165 -0.00147 2.09615 A17 2.08961 -0.00170 -0.00053 -0.00515 -0.00559 2.08402 A18 2.09590 0.00042 0.00014 0.00688 0.00711 2.10301 A19 2.07971 0.00577 0.01437 0.06003 0.06879 2.14850 A20 2.07223 -0.00618 0.00841 -0.01104 -0.00834 2.06389 A21 1.90376 0.00258 0.00682 0.02755 0.02777 1.93153 A22 2.11638 -0.00234 0.00361 0.00655 0.00674 2.12312 A23 1.92789 -0.01031 -0.01143 -0.07257 -0.08513 1.84275 A24 2.08347 0.00625 0.00374 0.03148 0.02545 2.10892 A25 1.49361 0.00759 0.00518 0.03399 0.04097 1.53458 A26 1.96291 0.00143 0.00569 0.03486 0.03682 1.99972 A27 1.72941 -0.00707 -0.01233 -0.09432 -0.10822 1.62119 A28 1.90793 0.03152 0.02733 0.20525 0.23258 2.14050 A29 2.00856 -0.01954 0.03108 0.01870 0.04892 2.05747 D1 -0.01490 -0.00072 -0.00135 -0.00952 -0.01046 -0.02535 D2 3.13312 -0.00128 -0.00231 -0.01998 -0.02215 3.11097 D3 3.12855 -0.00019 -0.00043 -0.00263 -0.00266 3.12589 D4 -0.00661 -0.00075 -0.00139 -0.01309 -0.01436 -0.02097 D5 -0.01600 0.00075 0.00007 0.01287 0.01324 -0.00276 D6 3.13785 0.00044 0.00049 0.00496 0.00551 -3.13982 D7 3.12374 0.00022 -0.00086 0.00602 0.00554 3.12928 D8 -0.00560 -0.00009 -0.00043 -0.00189 -0.00219 -0.00778 D9 0.02994 -0.00111 0.00057 -0.01859 -0.01851 0.01143 D10 -3.10453 -0.00238 -0.00350 -0.03903 -0.04211 3.13654 D11 -3.11803 -0.00054 0.00153 -0.00814 -0.00694 -3.12497 D12 0.03068 -0.00182 -0.00253 -0.02859 -0.03054 0.00014 D13 -0.01503 0.00266 0.00144 0.04292 0.04396 0.02893 D14 -3.07599 0.00211 -0.00345 0.01631 0.01194 -3.06405 D15 3.11995 0.00363 0.00547 0.06123 0.06740 -3.09583 D16 0.05900 0.00309 0.00058 0.03462 0.03538 0.09437 D17 1.94473 0.01122 0.02512 0.26343 0.29030 2.23503 D18 -0.44827 0.00713 -0.00760 0.14464 0.13588 -0.31239 D19 -1.18990 0.01012 0.02103 0.24388 0.26606 -0.92383 D20 2.70029 0.00604 -0.01169 0.12509 0.11164 2.81193 D21 -0.01533 -0.00240 -0.00270 -0.03920 -0.04190 -0.05723 D22 3.13142 -0.00126 -0.00125 -0.01780 -0.01895 3.11248 D23 3.04217 0.00025 0.00101 -0.00642 -0.00606 3.03611 D24 -0.09426 0.00140 0.00247 0.01498 0.01689 -0.07736 D25 -2.82284 0.00330 0.00379 0.03381 0.03908 -2.78376 D26 -1.12147 0.00494 0.00487 0.03149 0.03657 -1.08491 D27 0.86461 -0.00834 -0.01962 -0.12912 -0.14936 0.71525 D28 0.40066 0.00209 -0.00050 0.00540 0.00605 0.40671 D29 2.10203 0.00373 0.00058 0.00308 0.00354 2.10556 D30 -2.19508 -0.00955 -0.02391 -0.15752 -0.18239 -2.37747 D31 0.03080 0.00082 0.00193 0.01152 0.01343 0.04423 D32 -3.12309 0.00112 0.00151 0.01937 0.02115 -3.10194 D33 -3.11596 -0.00033 0.00048 -0.00991 -0.00980 -3.12575 D34 0.01334 -0.00004 0.00006 -0.00206 -0.00208 0.01126 D35 0.92668 0.00104 -0.00908 -0.01135 -0.01485 0.91183 D36 3.05214 0.00004 -0.00436 -0.00117 -0.00508 3.04706 D37 -1.27501 0.00269 0.00287 0.04069 0.03748 -1.23753 D38 -1.89933 0.00747 -0.01364 0.06514 0.05150 -1.84782 Item Value Threshold Converged? Maximum Force 0.039328 0.000450 NO RMS Force 0.009911 0.000300 NO Maximum Displacement 0.482366 0.001800 NO RMS Displacement 0.109416 0.001200 NO Predicted change in Energy=-2.318849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057561 -1.296310 0.300258 2 6 0 -1.798072 -1.802313 0.099298 3 6 0 -0.704609 -0.948888 -0.256738 4 6 0 -0.975017 0.470772 -0.382547 5 6 0 -2.295043 0.961464 -0.114873 6 6 0 -3.313660 0.097217 0.191715 7 1 0 1.164849 -1.308873 -1.328422 8 1 0 -3.880080 -1.966025 0.556650 9 1 0 -1.611629 -2.867924 0.213813 10 6 0 0.584624 -1.489924 -0.452841 11 6 0 0.036277 1.363644 -0.823104 12 1 0 -2.487566 2.030877 -0.183672 13 1 0 -4.322144 0.469480 0.358157 14 1 0 -0.017343 2.432305 -0.620797 15 16 0 2.033997 -0.160543 0.922682 16 8 0 1.491096 1.250325 0.551866 17 8 0 1.710291 -0.820756 2.177439 18 1 0 0.702477 1.091661 -1.629811 19 1 0 0.792729 -2.468651 -0.054585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372128 0.000000 3 C 2.442812 1.432046 0.000000 4 C 2.815279 2.465058 1.450649 0.000000 5 C 2.418949 2.816258 2.489789 1.433491 0.000000 6 C 1.421016 2.431823 2.846506 2.436919 1.370584 7 H 4.525649 3.325773 2.184712 2.939531 4.312537 8 H 1.091234 2.137927 3.432169 3.906336 3.396097 9 H 2.137326 1.087843 2.174121 3.450770 3.903755 10 C 3.724265 2.465701 1.411842 2.506342 3.796841 11 C 4.231918 3.773452 2.493489 1.419164 2.469492 12 H 3.410170 3.904974 3.473223 2.182037 1.088781 13 H 2.172680 3.405729 3.934008 3.428105 2.138912 14 H 4.898351 4.649895 3.469487 2.195795 2.758124 15 S 5.253698 4.249485 3.084231 3.340112 4.590861 16 O 5.219093 4.510215 3.211152 2.750008 3.855234 17 O 5.146103 4.194132 3.431236 3.928416 4.947090 18 H 4.854427 4.197338 2.833560 2.180632 3.361118 19 H 4.040424 2.679540 2.143027 3.445678 4.615588 6 7 8 9 10 6 C 0.000000 7 H 4.934060 0.000000 8 H 2.170478 5.425556 0.000000 9 H 3.418986 3.538072 2.465123 0.000000 10 C 4.258061 1.065872 4.602100 2.677095 0.000000 11 C 3.722335 2.944718 5.322431 4.657999 2.929271 12 H 2.135975 5.079815 4.296790 4.992346 4.680475 13 H 1.087806 6.009507 2.483244 4.301859 5.345404 14 H 4.120500 3.986819 5.970965 5.597388 3.971707 15 S 5.403535 2.672367 6.194357 4.595976 2.400000 16 O 4.954296 3.192399 6.260548 5.167316 3.056157 17 O 5.479586 3.581456 5.932188 4.368281 2.938246 18 H 4.520646 2.463166 5.927048 4.942910 2.839672 19 H 4.848379 1.762447 4.739345 2.452018 1.076950 11 12 13 14 15 11 C 0.000000 12 H 2.687724 0.000000 13 H 4.603340 2.469254 0.000000 14 H 1.088963 2.540516 4.831391 0.000000 15 S 3.059706 5.144985 6.412187 3.648723 0.000000 16 O 2.004965 4.120683 5.868645 2.246687 1.556533 17 O 4.071509 5.597201 6.431545 4.625716 1.454332 18 H 1.081006 3.626268 5.439296 1.825809 3.139456 19 H 3.981121 5.569807 5.913112 4.999618 2.796991 16 17 18 19 16 O 0.000000 17 O 2.641952 0.000000 18 H 2.325255 4.378149 0.000000 19 H 3.832269 2.922227 3.894266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839648 -1.006321 -0.308922 2 6 0 1.686458 -1.457404 0.282190 3 6 0 0.623344 -0.557593 0.615182 4 6 0 0.805121 0.844697 0.291264 5 6 0 2.005484 1.263396 -0.371092 6 6 0 3.006011 0.365790 -0.638954 7 1 0 -0.965388 -0.634489 2.112841 8 1 0 3.643691 -1.706594 -0.541144 9 1 0 1.562209 -2.515333 0.502987 10 6 0 -0.557228 -1.044178 1.217496 11 6 0 -0.163992 1.807557 0.675642 12 1 0 2.126373 2.312229 -0.637137 13 1 0 3.930777 0.693855 -1.108531 14 1 0 -0.232279 2.777027 0.184413 15 16 0 -2.345677 -0.180653 -0.130011 16 8 0 -1.848573 1.286844 -0.278785 17 8 0 -2.226795 -1.161184 -1.197488 18 1 0 -0.635517 1.761685 1.647307 19 1 0 -0.765174 -2.098879 1.152790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8327854 0.6976700 0.5912500 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 335.7107039631 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011040 0.003395 0.006265 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) = 0.147832239720E-01 A.U. after 18 cycles NFock= 17 Conv=0.92D-08 -V/T= 1.0004 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 0.004545067 -0.009190640 0.001158773 2 6 -0.008533848 0.000107680 0.009673131 3 6 0.014076009 0.012346033 -0.008773114 4 6 0.017533637 -0.001253900 -0.013025942 5 6 -0.002393372 -0.002308894 0.006216050 6 6 0.000248902 0.009070476 -0.000756306 7 1 0.003274089 0.007585252 -0.001690451 8 1 -0.000818923 0.000502859 -0.000649503 9 1 0.000907368 -0.000880848 -0.000787503 10 6 0.004955671 0.016418584 0.014844843 11 6 0.005828218 -0.007252485 0.026776971 12 1 0.001393746 0.000882000 -0.000275430 13 1 -0.000586949 -0.000820193 0.000129282 14 1 -0.003095604 -0.001376930 -0.001626228 15 16 -0.043263296 0.013548977 -0.006748885 16 8 -0.006813764 -0.040104538 -0.016737408 17 8 0.006446479 0.008992372 -0.013532381 18 1 0.006484103 -0.002648340 0.005109863 19 1 -0.000187533 -0.003617465 0.000694238 ------------------------------------------------------------------- Cartesian Forces: Max 0.043263296 RMS 0.011201879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816658 RMS 0.008359528 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.04D-02 DEPred=-2.32D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 1.4270D+00 1.8536D+00 Trust test= 8.79D-01 RLast= 6.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.01085 0.01647 0.01771 0.02038 Eigenvalues --- 0.02077 0.02091 0.02108 0.02118 0.02120 Eigenvalues --- 0.02128 0.02403 0.03021 0.04001 0.05432 Eigenvalues --- 0.09407 0.12236 0.12480 0.15122 0.15996 Eigenvalues --- 0.15999 0.16000 0.16018 0.16140 0.17564 Eigenvalues --- 0.21994 0.22608 0.24416 0.24859 0.28490 Eigenvalues --- 0.32312 0.32748 0.32918 0.33047 0.34485 Eigenvalues --- 0.34882 0.34902 0.34994 0.35001 0.36318 Eigenvalues --- 0.40374 0.41596 0.43900 0.45056 0.45804 Eigenvalues --- 0.46241 0.62803 0.66284 0.952071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.66861201D-02 EMin= 2.67993143D-03 Quartic linear search produced a step of 0.28457. Iteration 1 RMS(Cart)= 0.17890247 RMS(Int)= 0.02383441 Iteration 2 RMS(Cart)= 0.05307360 RMS(Int)= 0.00380170 Iteration 3 RMS(Cart)= 0.00160874 RMS(Int)= 0.00363655 Iteration 4 RMS(Cart)= 0.00003515 RMS(Int)= 0.00363654 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00363654 Iteration 1 RMS(Cart)= 0.00115133 RMS(Int)= 0.00017946 Iteration 2 RMS(Cart)= 0.00007223 RMS(Int)= 0.00018465 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00018531 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59295 -0.00305 -0.00638 -0.01745 -0.02360 2.56935 R2 2.68533 0.00704 0.00255 0.01862 0.02163 2.70697 R3 2.06213 0.00016 0.00036 0.00104 0.00140 2.06353 R4 2.70617 0.00750 0.00727 0.02795 0.03502 2.74119 R5 2.05573 0.00094 -0.00013 0.00240 0.00226 2.05799 R6 2.74133 -0.01363 0.02029 0.00507 0.02259 2.76392 R7 2.66799 -0.01029 -0.00739 -0.03684 -0.04448 2.62352 R8 2.70890 0.00132 0.00472 0.00422 0.00870 2.71760 R9 2.68183 -0.02229 -0.00308 -0.06114 -0.06641 2.61542 R10 2.59003 -0.00143 -0.00604 -0.01302 -0.01881 2.57121 R11 2.05750 0.00064 -0.00041 0.00055 0.00014 2.05764 R12 2.05565 0.00028 -0.00002 0.00090 0.00088 2.05654 R13 2.01421 0.00446 -0.00743 0.00220 -0.00524 2.00897 R14 4.53534 -0.03042 0.00000 0.00000 0.00000 4.53534 R15 2.03514 0.00351 -0.00218 0.01071 0.00853 2.04367 R16 2.05784 -0.00150 -0.00438 -0.01223 -0.01662 2.04122 R17 3.78883 -0.03172 0.00000 0.00000 0.00000 3.78883 R18 2.04280 0.00085 -0.00394 -0.00248 -0.00642 2.03639 R19 2.94142 -0.04282 -0.01549 -0.12858 -0.14309 2.79833 R20 2.74829 -0.01719 -0.00702 -0.05283 -0.05986 2.68843 A1 2.11283 -0.00157 0.00040 -0.00356 -0.00334 2.10949 A2 2.09435 0.00169 0.00146 0.01008 0.01160 2.10596 A3 2.07596 -0.00012 -0.00187 -0.00642 -0.00822 2.06774 A4 2.11476 -0.00040 0.00658 0.01088 0.01665 2.13140 A5 2.09802 0.00116 -0.00098 0.00415 0.00351 2.10153 A6 2.07040 -0.00075 -0.00560 -0.01493 -0.02022 2.05018 A7 2.05155 0.00063 -0.00786 -0.01369 -0.02076 2.03079 A8 2.09834 0.00376 -0.01923 -0.02107 -0.03735 2.06099 A9 2.13317 -0.00437 0.02706 0.03472 0.05789 2.19106 A10 2.08340 0.00264 -0.00489 -0.00050 -0.00449 2.07891 A11 2.10575 -0.00877 0.01495 0.00486 0.01322 2.11898 A12 2.09301 0.00621 -0.00952 -0.00185 -0.00793 2.08508 A13 2.10633 0.00010 0.00596 0.01079 0.01579 2.12211 A14 2.07973 -0.00165 -0.00568 -0.02051 -0.02574 2.05399 A15 2.09679 0.00158 -0.00038 0.01001 0.01006 2.10685 A16 2.09615 -0.00136 -0.00042 -0.00415 -0.00471 2.09144 A17 2.08402 -0.00032 -0.00159 -0.00713 -0.00865 2.07537 A18 2.10301 0.00168 0.00202 0.01125 0.01335 2.11636 A19 2.14850 -0.00269 0.01958 0.01732 0.03377 2.18227 A20 2.06389 0.00119 -0.00237 -0.00852 -0.01407 2.04982 A21 1.93153 0.00282 0.00790 0.03060 0.03504 1.96657 A22 2.12312 0.00304 0.00192 0.01382 0.01045 2.13357 A23 1.84275 -0.00851 -0.02423 -0.11105 -0.14781 1.69495 A24 2.10892 -0.00184 0.00724 0.00551 -0.00019 2.10874 A25 1.53458 0.00081 0.01166 0.04397 0.06645 1.60103 A26 1.99972 0.00069 0.01048 0.02874 0.03402 2.03374 A27 1.62119 0.00290 -0.03080 -0.06466 -0.09888 1.52231 A28 2.14050 0.00048 0.06618 0.01093 0.07712 2.21762 A29 2.05747 0.01255 0.01392 0.01753 0.01641 2.07388 D1 -0.02535 -0.00003 -0.00298 -0.00837 -0.01160 -0.03695 D2 3.11097 0.00143 -0.00630 0.01418 0.00703 3.11800 D3 3.12589 -0.00097 -0.00076 -0.02011 -0.02061 3.10528 D4 -0.02097 0.00048 -0.00409 0.00245 -0.00198 -0.02295 D5 -0.00276 -0.00070 0.00377 -0.00523 -0.00083 -0.00359 D6 -3.13982 -0.00035 0.00157 0.00006 0.00206 -3.13776 D7 3.12928 0.00024 0.00158 0.00647 0.00810 3.13738 D8 -0.00778 0.00059 -0.00062 0.01176 0.01099 0.00320 D9 0.01143 0.00139 -0.00527 0.01725 0.01119 0.02262 D10 3.13654 0.00218 -0.01198 0.01504 0.00102 3.13756 D11 -3.12497 -0.00005 -0.00197 -0.00501 -0.00699 -3.13196 D12 0.00014 0.00074 -0.00869 -0.00723 -0.01715 -0.01701 D13 0.02893 -0.00194 0.01251 -0.01327 0.00058 0.02951 D14 -3.06405 -0.00381 0.00340 -0.07291 -0.07042 -3.13447 D15 -3.09583 -0.00283 0.01918 -0.01043 0.01264 -3.08319 D16 0.09437 -0.00470 0.01007 -0.07007 -0.05836 0.03601 D17 2.23503 0.00459 0.08261 0.18912 0.27352 2.50855 D18 -0.31239 0.00104 0.03867 0.10320 0.14243 -0.16996 D19 -0.92383 0.00547 0.07571 0.18630 0.26144 -0.66239 D20 2.81193 0.00192 0.03177 0.10037 0.13036 2.94229 D21 -0.05723 0.00124 -0.01192 0.00001 -0.01319 -0.07042 D22 3.11248 0.00009 -0.00539 -0.01186 -0.01784 3.09464 D23 3.03611 0.00267 -0.00172 0.05940 0.05701 3.09312 D24 -0.07736 0.00153 0.00481 0.04753 0.05236 -0.02501 D25 -2.78376 -0.00212 0.01112 -0.03038 -0.01336 -2.79712 D26 -1.08491 -0.00563 0.01041 -0.04436 -0.02642 -1.11133 D27 0.71525 -0.00859 -0.04250 -0.19748 -0.23820 0.47704 D28 0.40671 -0.00390 0.00172 -0.09038 -0.08470 0.32200 D29 2.10556 -0.00741 0.00101 -0.10436 -0.09777 2.00779 D30 -2.37747 -0.01036 -0.05190 -0.25749 -0.30955 -2.68702 D31 0.04423 -0.00001 0.00382 0.00930 0.01342 0.05765 D32 -3.10194 -0.00036 0.00602 0.00390 0.01040 -3.09154 D33 -3.12575 0.00110 -0.00279 0.02080 0.01764 -3.10812 D34 0.01126 0.00074 -0.00059 0.01540 0.01462 0.02588 D35 0.91183 -0.00903 -0.00423 -0.26900 -0.26340 0.64844 D36 3.04706 -0.00674 -0.00144 -0.25588 -0.25538 2.79168 D37 -1.23753 -0.00607 0.01067 -0.22430 -0.22105 -1.45858 D38 -1.84782 -0.00729 0.01466 -0.05731 -0.04266 -1.89048 Item Value Threshold Converged? Maximum Force 0.042844 0.000450 NO RMS Force 0.006985 0.000300 NO Maximum Displacement 1.134129 0.001800 NO RMS Displacement 0.223982 0.001200 NO Predicted change in Energy=-1.962426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921748 -1.290206 0.413948 2 6 0 -1.693245 -1.787276 0.110096 3 6 0 -0.617566 -0.942776 -0.373542 4 6 0 -0.915105 0.484448 -0.490653 5 6 0 -2.211803 0.963661 -0.094369 6 6 0 -3.193366 0.112396 0.309599 7 1 0 1.250638 -1.259850 -1.451228 8 1 0 -3.724490 -1.952767 0.744138 9 1 0 -1.488478 -2.851927 0.213050 10 6 0 0.605074 -1.537833 -0.653634 11 6 0 0.032129 1.383455 -0.948956 12 1 0 -2.393281 2.035900 -0.148969 13 1 0 -4.186899 0.476246 0.564237 14 1 0 -0.039760 2.444072 -0.757413 15 16 0 1.537887 -0.211716 1.115907 16 8 0 1.347527 1.141150 0.544663 17 8 0 1.110136 -0.671313 2.392525 18 1 0 0.814543 1.067408 -1.619170 19 1 0 0.741426 -2.565538 -0.345740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359641 0.000000 3 C 2.459696 1.450576 0.000000 4 C 2.827423 2.475305 1.462605 0.000000 5 C 2.417090 2.806842 2.500805 1.438093 0.000000 6 C 1.432465 2.428768 2.866149 2.443215 1.360628 7 H 4.570406 3.373775 2.179938 2.942061 4.332847 8 H 1.091974 2.134327 3.452864 3.918849 3.390703 9 H 2.129225 1.089042 2.178861 3.457652 3.895692 10 C 3.693173 2.434703 1.388306 2.535178 3.808549 11 C 4.210862 3.761920 2.482852 1.384019 2.437576 12 H 3.414547 3.895361 3.475068 2.169966 1.088858 13 H 2.177968 3.398247 3.953883 3.437659 2.138303 14 H 4.860326 4.625028 3.457160 2.162756 2.710906 15 S 4.641577 3.732862 2.720089 3.013776 4.111746 16 O 4.914804 4.243917 3.007897 2.573450 3.620594 17 O 4.533640 3.783359 3.272580 3.708113 4.460164 18 H 4.863310 4.174756 2.764664 2.145944 3.390361 19 H 3.952523 2.596363 2.116835 3.473832 4.608686 6 7 8 9 10 6 C 0.000000 7 H 4.973202 0.000000 8 H 2.176193 5.481940 0.000000 9 H 3.420990 3.578727 2.467852 0.000000 10 C 4.251966 1.063100 4.568486 2.619341 0.000000 11 C 3.688275 2.953659 5.301805 4.647684 2.991555 12 H 2.133140 5.082911 4.298746 4.984032 4.692162 13 H 1.088272 6.053341 2.479171 4.299017 5.338795 14 H 4.064536 3.983158 5.929931 5.575678 4.035114 15 S 4.810398 2.787701 5.555365 4.116400 2.400000 16 O 4.661899 3.123743 5.944533 4.908926 3.027227 17 O 4.844885 3.891086 5.266205 4.032119 3.207028 18 H 4.549234 2.373713 5.942180 4.901237 2.786291 19 H 4.804517 1.784998 4.637642 2.316621 1.081466 11 12 13 14 15 11 C 0.000000 12 H 2.635959 0.000000 13 H 4.573072 2.481582 0.000000 14 H 1.080169 2.464927 4.776804 0.000000 15 S 3.012563 4.701677 5.792306 3.612687 0.000000 16 O 2.004965 3.908369 5.574259 2.305987 1.480811 17 O 4.068128 5.105107 5.719975 4.577116 1.422657 18 H 1.077610 3.659180 5.489186 1.835119 3.104840 19 H 4.057279 5.571205 5.862499 5.086837 2.882922 16 17 18 19 16 O 0.000000 17 O 2.599225 0.000000 18 H 2.229728 4.382262 0.000000 19 H 3.860015 3.349945 3.850359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585560 -1.031440 -0.293832 2 6 0 1.499208 -1.389574 0.441153 3 6 0 0.479985 -0.432556 0.827771 4 6 0 0.666946 0.940168 0.358852 5 6 0 1.801590 1.248239 -0.469271 6 6 0 2.746784 0.313560 -0.759600 7 1 0 -1.080305 -0.343557 2.347542 8 1 0 3.355596 -1.764483 -0.543033 9 1 0 1.373147 -2.419182 0.772855 10 6 0 -0.596966 -0.890543 1.574644 11 6 0 -0.237553 1.939344 0.673554 12 1 0 1.894027 2.267091 -0.842106 13 1 0 3.626869 0.564435 -1.348538 14 1 0 -0.303062 2.856733 0.107098 15 16 0 -1.999415 -0.308847 -0.284056 16 8 0 -1.813512 1.160236 -0.290409 17 8 0 -1.813678 -1.201291 -1.376301 18 1 0 -0.828092 1.886145 1.573374 19 1 0 -0.703344 -1.960371 1.691774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6442743 0.8133834 0.7049565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1428982546 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999275 0.032937 0.014784 -0.012054 Ang= 4.36 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) = 0.347363004499E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0001 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 0.001327136 -0.007641813 0.000583486 2 6 -0.004554383 -0.001910520 0.007240283 3 6 -0.001413031 0.004406298 -0.011530058 4 6 0.008875883 -0.008492790 -0.011319453 5 6 -0.009098630 0.000395946 0.006211612 6 6 -0.001019864 0.007946623 -0.000020290 7 1 0.007488205 0.008312100 0.001487323 8 1 -0.000093526 0.000826590 -0.000142007 9 1 0.000180135 -0.000674506 -0.000357492 10 6 -0.014544819 0.010167031 0.015182303 11 6 0.006301744 -0.008298453 0.014124246 12 1 -0.000192513 0.001328656 -0.000406201 13 1 0.000067121 -0.000657982 0.000290375 14 1 -0.002334310 0.002398737 -0.004543595 15 16 0.007540617 0.011675442 -0.011051548 16 8 -0.003977529 -0.015066699 -0.004043561 17 8 -0.003671525 -0.004336862 0.000510282 18 1 0.005330684 0.001742727 -0.000932084 19 1 0.003788606 -0.002120522 -0.001283620 ------------------------------------------------------------------- Cartesian Forces: Max 0.015182303 RMS 0.006533066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018556650 RMS 0.005778584 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.13D-02 DEPred=-1.96D-02 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 2.4000D+00 2.4015D+00 Trust test= 5.76D-01 RLast= 8.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00936 0.01586 0.01800 0.01930 Eigenvalues --- 0.02063 0.02093 0.02100 0.02118 0.02119 Eigenvalues --- 0.02124 0.02136 0.03561 0.05305 0.06006 Eigenvalues --- 0.10010 0.11849 0.12309 0.15952 0.15996 Eigenvalues --- 0.16000 0.16000 0.16032 0.16344 0.20592 Eigenvalues --- 0.21989 0.22652 0.24571 0.26202 0.27707 Eigenvalues --- 0.32062 0.32771 0.32874 0.33015 0.34314 Eigenvalues --- 0.34870 0.34899 0.34994 0.35000 0.36557 Eigenvalues --- 0.40747 0.41615 0.44176 0.45232 0.46062 Eigenvalues --- 0.46332 0.53352 0.62825 0.940751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.56198774D-02 EMin= 4.14487800D-03 Quartic linear search produced a step of -0.13866. Iteration 1 RMS(Cart)= 0.10272421 RMS(Int)= 0.01456918 Iteration 2 RMS(Cart)= 0.01660948 RMS(Int)= 0.00122045 Iteration 3 RMS(Cart)= 0.00055055 RMS(Int)= 0.00109976 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00109976 Iteration 1 RMS(Cart)= 0.00020969 RMS(Int)= 0.00003166 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56935 -0.00057 0.00327 -0.01343 -0.01010 2.55925 R2 2.70697 0.00694 -0.00300 0.03164 0.02865 2.73562 R3 2.06353 -0.00048 -0.00019 -0.00015 -0.00034 2.06319 R4 2.74119 0.00650 -0.00486 0.03488 0.03009 2.77128 R5 2.05799 0.00066 -0.00031 0.00361 0.00330 2.06129 R6 2.76392 -0.01530 -0.00313 -0.03266 -0.03615 2.72777 R7 2.62352 -0.01263 0.00617 -0.06214 -0.05589 2.56763 R8 2.71760 0.01116 -0.00121 0.02754 0.02626 2.74386 R9 2.61542 0.00376 0.00921 -0.05109 -0.04229 2.57313 R10 2.57121 0.00030 0.00261 -0.00917 -0.00661 2.56460 R11 2.05764 0.00136 -0.00002 0.00419 0.00417 2.06181 R12 2.05654 -0.00021 -0.00012 0.00022 0.00010 2.05664 R13 2.00897 0.00560 0.00073 0.01566 0.01638 2.02535 R14 4.53534 -0.00848 0.00000 0.00000 0.00000 4.53534 R15 2.04367 0.00213 -0.00118 0.01019 0.00901 2.05268 R16 2.04122 0.00170 0.00230 -0.00553 -0.00323 2.03800 R17 3.78883 -0.00375 0.00000 0.00000 0.00000 3.78883 R18 2.03639 0.00394 0.00089 0.00558 0.00647 2.04286 R19 2.79833 -0.01172 0.01984 -0.08949 -0.06957 2.72876 R20 2.68843 0.00296 0.00830 -0.01707 -0.00877 2.67966 A1 2.10949 -0.00161 0.00046 -0.00546 -0.00497 2.10452 A2 2.10596 0.00152 -0.00161 0.01203 0.01041 2.11636 A3 2.06774 0.00009 0.00114 -0.00657 -0.00544 2.06230 A4 2.13140 -0.00236 -0.00231 -0.00146 -0.00363 2.12777 A5 2.10153 0.00140 -0.00049 0.00871 0.00817 2.10970 A6 2.05018 0.00098 0.00280 -0.00737 -0.00465 2.04553 A7 2.03079 0.00675 0.00288 0.00852 0.01099 2.04178 A8 2.06099 0.01169 0.00518 0.02925 0.03375 2.09474 A9 2.19106 -0.01856 -0.00803 -0.03965 -0.04910 2.14196 A10 2.07891 -0.00285 0.00062 -0.00584 -0.00483 2.07408 A11 2.11898 0.00011 -0.00183 -0.02540 -0.02852 2.09045 A12 2.08508 0.00272 0.00110 0.03033 0.03204 2.11712 A13 2.12211 0.00026 -0.00219 0.00610 0.00370 2.12581 A14 2.05399 -0.00027 0.00357 -0.01387 -0.01021 2.04378 A15 2.10685 0.00000 -0.00139 0.00793 0.00663 2.11347 A16 2.09144 -0.00027 0.00065 -0.00242 -0.00186 2.08958 A17 2.07537 -0.00054 0.00120 -0.00852 -0.00728 2.06809 A18 2.11636 0.00081 -0.00185 0.01090 0.00910 2.12546 A19 2.18227 -0.00239 -0.00468 0.00256 -0.00664 2.17562 A20 2.04982 0.00690 0.00195 0.04433 0.04175 2.09157 A21 1.96657 -0.00133 -0.00486 0.02981 0.02028 1.98685 A22 2.13357 -0.00687 -0.00145 -0.00994 -0.01096 2.12261 A23 1.69495 0.01604 0.02049 -0.01078 0.00792 1.70286 A24 2.10874 0.00815 0.00003 0.01697 0.01864 2.12738 A25 1.60103 0.00154 -0.00921 0.04898 0.04140 1.64242 A26 2.03374 -0.00203 -0.00472 -0.00444 -0.00835 2.02540 A27 1.52231 -0.01242 0.01371 -0.05911 -0.04489 1.47742 A28 2.21762 0.00641 -0.01069 0.14446 0.13376 2.35138 A29 2.07388 0.00966 -0.00227 0.08121 0.07630 2.15017 D1 -0.03695 -0.00086 0.00161 -0.01656 -0.01542 -0.05237 D2 3.11800 -0.00185 -0.00097 -0.00616 -0.00790 3.11010 D3 3.10528 0.00021 0.00286 -0.01481 -0.01195 3.09333 D4 -0.02295 -0.00078 0.00028 -0.00442 -0.00443 -0.02738 D5 -0.00359 0.00086 0.00012 0.00321 0.00356 -0.00003 D6 -3.13776 0.00076 -0.00029 0.00784 0.00790 -3.12987 D7 3.13738 -0.00019 -0.00112 0.00152 0.00020 3.13758 D8 0.00320 -0.00029 -0.00152 0.00614 0.00454 0.00774 D9 0.02262 -0.00024 -0.00155 0.02052 0.01939 0.04200 D10 3.13756 -0.00511 -0.00014 -0.05291 -0.05516 3.08240 D11 -3.13196 0.00072 0.00097 0.01053 0.01222 -3.11973 D12 -0.01701 -0.00414 0.00238 -0.06290 -0.06232 -0.07933 D13 0.02951 0.00133 -0.00008 -0.01195 -0.01178 0.01773 D14 -3.13447 0.00022 0.00976 -0.05872 -0.04800 3.10071 D15 -3.08319 0.00604 -0.00175 0.06639 0.06348 -3.01970 D16 0.03601 0.00493 0.00809 0.01963 0.02726 0.06328 D17 2.50855 0.01071 -0.03792 0.34470 0.30709 2.81564 D18 -0.16996 0.00261 -0.01975 0.13772 0.11730 -0.05266 D19 -0.66239 0.00584 -0.03625 0.26480 0.22922 -0.43317 D20 2.94229 -0.00226 -0.01807 0.05782 0.03943 2.98172 D21 -0.07042 -0.00143 0.00183 -0.00059 0.00060 -0.06983 D22 3.09464 -0.00068 0.00247 -0.00853 -0.00637 3.08826 D23 3.09312 -0.00031 -0.00790 0.04597 0.03819 3.13131 D24 -0.02501 0.00044 -0.00726 0.03804 0.03122 0.00621 D25 -2.79712 -0.00281 0.00185 -0.06630 -0.06369 -2.86080 D26 -1.11133 0.00809 0.00366 -0.01655 -0.01134 -1.12267 D27 0.47704 0.00424 0.03303 -0.09001 -0.05705 0.41999 D28 0.32200 -0.00399 0.01174 -0.11369 -0.10131 0.22070 D29 2.00779 0.00691 0.01356 -0.06394 -0.04896 1.95883 D30 -2.68702 0.00306 0.04292 -0.13740 -0.09468 -2.78169 D31 0.05765 0.00033 -0.00186 0.00539 0.00394 0.06159 D32 -3.09154 0.00043 -0.00144 0.00056 -0.00061 -3.09216 D33 -3.10812 -0.00044 -0.00245 0.01327 0.01096 -3.09716 D34 0.02588 -0.00034 -0.00203 0.00845 0.00640 0.03228 D35 0.64844 0.01138 0.03652 0.13581 0.17114 0.81958 D36 2.79168 0.00654 0.03541 0.13269 0.16881 2.96049 D37 -1.45858 0.00433 0.03065 0.12577 0.15721 -1.30137 D38 -1.89048 0.00913 0.00591 0.01814 0.02405 -1.86643 Item Value Threshold Converged? Maximum Force 0.018399 0.000450 NO RMS Force 0.005758 0.000300 NO Maximum Displacement 0.460748 0.001800 NO RMS Displacement 0.112267 0.001200 NO Predicted change in Energy=-1.115700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959746 -1.286630 0.422967 2 6 0 -1.735295 -1.783400 0.126216 3 6 0 -0.660349 -0.934401 -0.397533 4 6 0 -0.946025 0.473815 -0.535134 5 6 0 -2.251452 0.966126 -0.132941 6 6 0 -3.231814 0.129101 0.291422 7 1 0 1.320672 -1.016033 -1.245966 8 1 0 -3.765746 -1.936151 0.770091 9 1 0 -1.516359 -2.844632 0.251398 10 6 0 0.573844 -1.458442 -0.617308 11 6 0 0.026422 1.321637 -0.970573 12 1 0 -2.419450 2.042035 -0.200857 13 1 0 -4.224375 0.493231 0.549652 14 1 0 -0.057480 2.389638 -0.846426 15 16 0 1.650483 -0.192273 1.114069 16 8 0 1.284510 1.096015 0.574157 17 8 0 1.331590 -0.905336 2.297545 18 1 0 0.858883 0.977152 -1.568048 19 1 0 0.775303 -2.493914 -0.358241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354297 0.000000 3 C 2.466680 1.466499 0.000000 4 C 2.841161 2.480998 1.443474 0.000000 5 C 2.426030 2.809532 2.492714 1.451988 0.000000 6 C 1.447626 2.434034 2.866727 2.454965 1.357130 7 H 4.602232 3.436666 2.156606 2.804076 4.234129 8 H 1.091792 2.135565 3.465593 3.932223 3.395845 9 H 2.130768 1.090788 2.191540 3.457746 3.899994 10 C 3.687540 2.447560 1.358732 2.459751 3.754390 11 C 4.202642 3.734681 2.426878 1.361639 2.452901 12 H 3.429444 3.899871 3.462989 2.177622 1.091062 13 H 2.187062 3.399686 3.954437 3.453219 2.140558 14 H 4.852777 4.601667 3.407960 2.134664 2.710896 15 S 4.788470 3.869242 2.859308 3.147284 4.256997 16 O 4.869658 4.196535 2.974769 2.567673 3.608308 17 O 4.698403 3.858944 3.351434 3.887629 4.716761 18 H 4.865262 4.149812 2.707805 2.139615 3.425470 19 H 4.002300 2.653796 2.120076 3.435357 4.602596 6 7 8 9 10 6 C 0.000000 7 H 4.939638 0.000000 8 H 2.186201 5.548221 0.000000 9 H 3.433289 3.692509 2.480750 0.000000 10 C 4.222454 1.071769 4.580952 2.654265 0.000000 11 C 3.692001 2.686191 5.293735 4.607731 2.855400 12 H 2.135787 4.942929 4.310593 4.989952 4.624563 13 H 1.088325 6.020770 2.482102 4.308554 5.309777 14 H 4.059694 3.695609 5.922568 5.543566 3.906250 15 S 4.961537 2.521333 5.700436 4.219964 2.400000 16 O 4.627315 2.788351 5.893854 4.845384 2.906869 17 O 5.091095 3.545256 5.420197 4.007294 3.062103 18 H 4.572813 2.071177 5.944865 4.853678 2.630071 19 H 4.833142 1.808208 4.712256 2.397160 1.086234 11 12 13 14 15 11 C 0.000000 12 H 2.663405 0.000000 13 H 4.589838 2.493955 0.000000 14 H 1.078461 2.473154 4.786273 0.000000 15 S 3.045527 4.825507 5.941586 3.664280 0.000000 16 O 2.004965 3.900631 5.541820 2.343598 1.443998 17 O 4.164549 5.385101 5.989981 4.761400 1.418015 18 H 1.081036 3.708188 5.527961 1.831823 3.031162 19 H 3.936268 5.550320 5.894412 4.978045 2.869005 16 17 18 19 16 O 0.000000 17 O 2.641532 0.000000 18 H 2.187311 4.325509 0.000000 19 H 3.743829 3.144239 3.676809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594636 -1.127087 -0.278771 2 6 0 1.493619 -1.422910 0.452235 3 6 0 0.517956 -0.396837 0.834173 4 6 0 0.752926 0.942757 0.350549 5 6 0 1.909760 1.190547 -0.491238 6 6 0 2.814623 0.217607 -0.767671 7 1 0 -1.219799 -0.067648 2.068188 8 1 0 3.336934 -1.890710 -0.519356 9 1 0 1.308246 -2.440608 0.798278 10 6 0 -0.608120 -0.747213 1.508966 11 6 0 -0.142348 1.929628 0.630965 12 1 0 2.032111 2.201545 -0.882811 13 1 0 3.705240 0.415040 -1.361197 14 1 0 -0.143891 2.862202 0.089318 15 16 0 -2.105164 -0.209892 -0.288295 16 8 0 -1.696892 1.171911 -0.383501 17 8 0 -2.018606 -1.337200 -1.144130 18 1 0 -0.803165 1.875505 1.484797 19 1 0 -0.807379 -1.793686 1.721317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7038585 0.7876148 0.6732496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0226178462 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 0.024526 -0.004491 0.018400 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.276815760850E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9999 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 -0.000007829 -0.000384748 -0.000236760 2 6 -0.000175409 -0.001323839 0.000033705 3 6 -0.016603054 -0.008243991 0.004996658 4 6 -0.012123587 -0.001414470 -0.003209378 5 6 -0.005852655 0.001348523 0.003551283 6 6 0.002052861 0.001749492 -0.000345572 7 1 0.002383402 0.000554232 -0.004586957 8 1 0.000576902 0.001270440 0.000179119 9 1 0.000419685 0.000749446 -0.000493021 10 6 0.013313533 -0.007869430 0.006697748 11 6 0.008497787 0.009125124 0.001462721 12 1 -0.000156717 -0.000276847 -0.000538133 13 1 0.000712406 -0.000692618 0.000171862 14 1 0.000145225 0.003914191 -0.003709221 15 16 0.000533501 -0.006141140 -0.001193590 16 8 0.001786734 0.004436776 -0.000368435 17 8 -0.000971616 0.000313494 0.002055870 18 1 0.003631875 0.002549787 -0.001547003 19 1 0.001836956 0.000335579 -0.002920897 ------------------------------------------------------------------- Cartesian Forces: Max 0.016603054 RMS 0.004568969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019899402 RMS 0.003731092 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.24D-03 DEPred=-1.12D-02 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 4.0363D+00 1.7561D+00 Trust test= 5.59D-01 RLast= 5.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.01209 0.01538 0.01677 0.01881 Eigenvalues --- 0.02074 0.02094 0.02105 0.02117 0.02119 Eigenvalues --- 0.02132 0.02172 0.03542 0.05065 0.06202 Eigenvalues --- 0.10723 0.11916 0.12507 0.15137 0.15987 Eigenvalues --- 0.15999 0.15999 0.16019 0.16228 0.18460 Eigenvalues --- 0.21984 0.22657 0.24111 0.24628 0.27995 Eigenvalues --- 0.31841 0.32722 0.32825 0.33001 0.34865 Eigenvalues --- 0.34895 0.34993 0.35000 0.36137 0.37818 Eigenvalues --- 0.40312 0.41542 0.43774 0.44209 0.45806 Eigenvalues --- 0.46229 0.56293 0.64269 0.940531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.84866668D-03 EMin= 5.75425761D-03 Quartic linear search produced a step of -0.19810. Iteration 1 RMS(Cart)= 0.04638987 RMS(Int)= 0.00230990 Iteration 2 RMS(Cart)= 0.00263787 RMS(Int)= 0.00034029 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00034026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034026 Iteration 1 RMS(Cart)= 0.00009483 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55925 0.00024 0.00200 0.00244 0.00443 2.56368 R2 2.73562 0.00085 -0.00568 0.00272 -0.00292 2.73269 R3 2.06319 -0.00112 0.00007 -0.00323 -0.00316 2.06003 R4 2.77128 -0.00134 -0.00596 -0.00160 -0.00759 2.76370 R5 2.06129 -0.00070 -0.00065 -0.00118 -0.00183 2.05946 R6 2.72777 0.01463 0.00716 0.01201 0.01898 2.74675 R7 2.56763 0.01869 0.01107 0.03567 0.04680 2.61443 R8 2.74386 0.00401 -0.00520 0.01452 0.00931 2.75317 R9 2.57313 0.01990 0.00838 0.05252 0.06070 2.63383 R10 2.56460 -0.00229 0.00131 -0.00148 -0.00013 2.56447 R11 2.06181 -0.00022 -0.00083 0.00085 0.00003 2.06183 R12 2.05664 -0.00084 -0.00002 -0.00221 -0.00223 2.05440 R13 2.02535 0.00458 -0.00325 0.01851 0.01527 2.04062 R14 4.53534 -0.00066 0.00000 0.00000 0.00000 4.53534 R15 2.05268 -0.00068 -0.00178 0.00014 -0.00165 2.05104 R16 2.03800 0.00344 0.00064 0.01240 0.01304 2.05103 R17 3.78883 0.00189 0.00000 0.00000 0.00000 3.78883 R18 2.04286 0.00284 -0.00128 0.01227 0.01098 2.05385 R19 2.72876 0.00535 0.01378 0.01429 0.02811 2.75687 R20 2.67966 0.00178 0.00174 0.00775 0.00948 2.68914 A1 2.10452 0.00211 0.00099 0.00288 0.00380 2.10832 A2 2.11636 -0.00037 -0.00206 0.00219 0.00009 2.11646 A3 2.06230 -0.00174 0.00108 -0.00513 -0.00408 2.05822 A4 2.12777 -0.00079 0.00072 -0.00821 -0.00761 2.12016 A5 2.10970 0.00109 -0.00162 0.00661 0.00496 2.11466 A6 2.04553 -0.00030 0.00092 0.00193 0.00283 2.04836 A7 2.04178 -0.00035 -0.00218 0.01210 0.01002 2.05181 A8 2.09474 0.00153 -0.00669 0.02124 0.01472 2.10946 A9 2.14196 -0.00117 0.00973 -0.03776 -0.02833 2.11363 A10 2.07408 -0.00232 0.00096 -0.01015 -0.00924 2.06484 A11 2.09045 0.00249 0.00565 0.01069 0.01546 2.10591 A12 2.11712 -0.00024 -0.00635 -0.00320 -0.00937 2.10775 A13 2.12581 -0.00087 -0.00073 -0.00283 -0.00359 2.12223 A14 2.04378 0.00043 0.00202 0.00318 0.00522 2.04900 A15 2.11347 0.00044 -0.00131 -0.00032 -0.00162 2.11185 A16 2.08958 0.00223 0.00037 0.00628 0.00667 2.09625 A17 2.06809 -0.00161 0.00144 -0.00568 -0.00425 2.06384 A18 2.12546 -0.00062 -0.00180 -0.00064 -0.00245 2.12300 A19 2.17562 -0.00191 0.00132 -0.02009 -0.01857 2.15706 A20 2.09157 0.00342 -0.00827 0.03094 0.02288 2.11444 A21 1.98685 -0.00220 -0.00402 -0.01940 -0.02320 1.96365 A22 2.12261 0.00180 0.00217 -0.00777 -0.00671 2.11590 A23 1.70286 -0.00210 -0.00157 0.05402 0.05098 1.75384 A24 2.12738 0.00128 -0.00369 0.03080 0.02622 2.15360 A25 1.64242 0.00282 -0.00820 0.02878 0.02123 1.66365 A26 2.02540 -0.00319 0.00165 -0.03277 -0.03186 1.99354 A27 1.47742 -0.00006 0.00889 -0.01305 -0.00496 1.47246 A28 2.35138 -0.00380 -0.02650 -0.03003 -0.05652 2.29486 A29 2.15017 -0.00280 -0.01511 0.01158 -0.00473 2.14544 D1 -0.05237 0.00020 0.00305 0.00062 0.00362 -0.04875 D2 3.11010 -0.00009 0.00157 -0.01885 -0.01748 3.09262 D3 3.09333 0.00047 0.00237 0.01865 0.02106 3.11440 D4 -0.02738 0.00018 0.00088 -0.00082 -0.00004 -0.02742 D5 -0.00003 0.00006 -0.00071 0.00859 0.00795 0.00792 D6 -3.12987 0.00018 -0.00156 0.01172 0.01018 -3.11968 D7 3.13758 -0.00020 -0.00004 -0.00888 -0.00891 3.12866 D8 0.00774 -0.00008 -0.00090 -0.00574 -0.00668 0.00106 D9 0.04200 -0.00042 -0.00384 -0.01249 -0.01642 0.02559 D10 3.08240 -0.00046 0.01093 -0.06226 -0.05172 3.03068 D11 -3.11973 -0.00013 -0.00242 0.00636 0.00394 -3.11579 D12 -0.07933 -0.00016 0.01235 -0.04341 -0.03136 -0.11069 D13 0.01773 0.00016 0.00233 0.01509 0.01753 0.03526 D14 3.10071 -0.00121 0.00951 -0.03605 -0.02686 3.07385 D15 -3.01970 0.00003 -0.01258 0.06252 0.05021 -2.96949 D16 0.06328 -0.00134 -0.00540 0.01137 0.00582 0.06910 D17 2.81564 -0.00183 -0.06083 0.05687 -0.00395 2.81168 D18 -0.05266 0.00159 -0.02324 0.09874 0.07558 0.02292 D19 -0.43317 -0.00181 -0.04541 0.00739 -0.03810 -0.47126 D20 2.98172 0.00161 -0.00781 0.04926 0.04143 3.02316 D21 -0.06983 0.00019 -0.00012 -0.00665 -0.00675 -0.07658 D22 3.08826 -0.00008 0.00126 -0.00922 -0.00783 3.08043 D23 3.13131 0.00149 -0.00757 0.04482 0.03683 -3.11505 D24 0.00621 0.00122 -0.00618 0.04226 0.03574 0.04196 D25 -2.86080 -0.00092 0.01262 -0.02178 -0.00864 -2.86944 D26 -1.12267 0.00153 0.00225 0.04579 0.04844 -1.07424 D27 0.41999 0.00030 0.01130 0.06732 0.07901 0.49900 D28 0.22070 -0.00239 0.02007 -0.07444 -0.05409 0.16660 D29 1.95883 0.00006 0.00970 -0.00686 0.00298 1.96181 D30 -2.78169 -0.00117 0.01876 0.01466 0.03355 -2.74814 D31 0.06159 -0.00019 -0.00078 -0.00509 -0.00587 0.05572 D32 -3.09216 -0.00033 0.00012 -0.00836 -0.00819 -3.10034 D33 -3.09716 0.00009 -0.00217 -0.00239 -0.00468 -3.10184 D34 0.03228 -0.00004 -0.00127 -0.00566 -0.00700 0.02528 D35 0.81958 -0.00185 -0.03390 -0.09232 -0.12652 0.69305 D36 2.96049 0.00021 -0.03344 -0.08520 -0.11806 2.84243 D37 -1.30137 -0.00319 -0.03114 -0.12058 -0.15177 -1.45314 D38 -1.86643 -0.00061 -0.00476 0.06900 0.06423 -1.80219 Item Value Threshold Converged? Maximum Force 0.019938 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.217112 0.001800 NO RMS Displacement 0.046808 0.001200 NO Predicted change in Energy=-2.512003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978585 -1.296549 0.416964 2 6 0 -1.762891 -1.811001 0.104059 3 6 0 -0.686517 -0.966669 -0.413034 4 6 0 -0.954271 0.455346 -0.550500 5 6 0 -2.254146 0.957818 -0.125704 6 6 0 -3.233100 0.122553 0.305101 7 1 0 1.325271 -1.012284 -1.239982 8 1 0 -3.786303 -1.933180 0.778423 9 1 0 -1.550641 -2.872611 0.229118 10 6 0 0.585325 -1.476239 -0.604925 11 6 0 0.049530 1.331241 -0.960090 12 1 0 -2.418424 2.035058 -0.180579 13 1 0 -4.215784 0.492820 0.586373 14 1 0 -0.052095 2.403986 -0.830112 15 16 0 1.665295 -0.209507 1.123963 16 8 0 1.374073 1.088646 0.525379 17 8 0 1.260693 -0.790446 2.358400 18 1 0 0.876012 1.036081 -1.601221 19 1 0 0.810178 -2.517527 -0.397146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356643 0.000000 3 C 2.459937 1.462485 0.000000 4 C 2.846572 2.493721 1.453518 0.000000 5 C 2.429295 2.821433 2.498733 1.456917 0.000000 6 C 1.446079 2.437327 2.861329 2.456800 1.357059 7 H 4.620546 3.461378 2.175595 2.797433 4.234990 8 H 1.090119 2.136326 3.458668 3.935924 3.394528 9 H 2.135012 1.089819 2.188991 3.469691 3.910627 10 C 3.711872 2.475650 1.383498 2.470695 3.770528 11 C 4.239226 3.780340 2.474151 1.393762 2.478421 12 H 3.430809 3.911894 3.473313 2.185424 1.091075 13 H 2.182018 3.399544 3.947739 3.454179 2.138060 14 H 4.879908 4.643879 3.455106 2.165480 2.727017 15 S 4.821528 3.918858 2.909755 3.179305 4.276253 16 O 4.964528 4.292553 3.057936 2.641925 3.688495 17 O 4.690074 3.907127 3.391685 3.862610 4.645567 18 H 4.936816 4.240008 2.804335 2.188881 3.461382 19 H 4.063038 2.714971 2.155344 3.460457 4.641313 6 7 8 9 10 6 C 0.000000 7 H 4.945086 0.000000 8 H 2.180850 5.572270 0.000000 9 H 3.436196 3.726921 2.486453 0.000000 10 C 4.238472 1.079848 4.607991 2.684741 0.000000 11 C 3.719851 2.682902 5.328460 4.652648 2.880132 12 H 2.134773 4.942052 4.305542 5.000611 4.640235 13 H 1.087143 6.025296 2.471196 4.307753 5.324192 14 H 4.075836 3.706215 5.944973 5.586598 3.938675 15 S 4.977456 2.519584 5.728034 4.270259 2.400000 16 O 4.712525 2.744592 5.985394 4.932877 2.911760 17 O 5.024318 3.605791 5.410577 4.095467 3.115723 18 H 4.620973 2.127940 6.018006 4.951430 2.718246 19 H 4.879679 1.800402 4.780278 2.468148 1.085362 11 12 13 14 15 11 C 0.000000 12 H 2.682125 0.000000 13 H 4.613827 2.489421 0.000000 14 H 1.085359 2.481434 4.795341 0.000000 15 S 3.054158 4.839077 5.947214 3.687572 0.000000 16 O 2.004965 3.972040 5.621853 2.366734 1.458875 17 O 4.120782 5.288269 5.897342 4.700470 1.423034 18 H 1.086849 3.724176 5.568401 1.824049 3.098563 19 H 3.963395 5.585410 5.940520 5.015203 2.893433 16 17 18 19 16 O 0.000000 17 O 2.627510 0.000000 18 H 2.184778 4.377531 0.000000 19 H 3.764773 3.283109 3.752634 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638043 -1.081749 -0.272797 2 6 0 1.558810 -1.404513 0.483219 3 6 0 0.561096 -0.402651 0.856985 4 6 0 0.748733 0.950815 0.361367 5 6 0 1.886688 1.216348 -0.508781 6 6 0 2.807479 0.259118 -0.787104 7 1 0 -1.216440 -0.074766 2.067799 8 1 0 3.392683 -1.825759 -0.528391 9 1 0 1.401860 -2.423631 0.836022 10 6 0 -0.599255 -0.767995 1.515905 11 6 0 -0.203764 1.937358 0.610471 12 1 0 1.980664 2.222819 -0.919425 13 1 0 3.677041 0.466932 -1.405614 14 1 0 -0.210325 2.867363 0.050960 15 16 0 -2.115166 -0.272981 -0.277687 16 8 0 -1.796321 1.150028 -0.318915 17 8 0 -1.945302 -1.305411 -1.242186 18 1 0 -0.849064 1.938571 1.485014 19 1 0 -0.787779 -1.801160 1.789839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6825582 0.7738630 0.6680593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5154952732 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.002743 -0.000005 -0.010607 Ang= -1.26 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) = -0.400932381194E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 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 0.001604752 -0.000157837 0.000327275 2 6 0.001413725 0.001585522 -0.000892629 3 6 0.008041925 -0.001861859 0.001605525 4 6 0.009472786 0.008818174 -0.005094075 5 6 0.002183799 -0.000434742 0.000009222 6 6 0.001462040 0.000393359 -0.000583556 7 1 -0.001238184 -0.000247044 -0.001763136 8 1 -0.000103226 0.000313796 -0.000046853 9 1 0.000216708 0.000516464 -0.000981202 10 6 -0.004280493 0.002972175 0.006769625 11 6 -0.009804361 -0.008458579 0.008018004 12 1 0.000445880 -0.000534333 -0.000613302 13 1 -0.000109905 -0.000276258 0.000215819 14 1 -0.000409036 -0.000871413 -0.001254301 15 16 -0.003582171 -0.002267714 -0.004477608 16 8 -0.003071241 -0.001661616 -0.002885058 17 8 -0.000687045 0.000127585 -0.000681912 18 1 -0.000710132 -0.000456998 0.002674879 19 1 -0.000845820 0.002501319 -0.000346717 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804361 RMS 0.003425276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018705870 RMS 0.002792011 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.24D-03 DEPred=-2.51D-03 R= 4.94D-01 Trust test= 4.94D-01 RLast= 3.31D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.01200 0.01502 0.01682 0.01876 Eigenvalues --- 0.02047 0.02076 0.02097 0.02110 0.02119 Eigenvalues --- 0.02121 0.02134 0.03707 0.04949 0.06199 Eigenvalues --- 0.10531 0.11882 0.12476 0.14959 0.15987 Eigenvalues --- 0.15997 0.15999 0.16015 0.16276 0.20595 Eigenvalues --- 0.21987 0.22767 0.24436 0.24561 0.27914 Eigenvalues --- 0.31655 0.32727 0.32894 0.33048 0.34869 Eigenvalues --- 0.34886 0.34988 0.34997 0.36126 0.37706 Eigenvalues --- 0.41502 0.43493 0.44092 0.45644 0.45994 Eigenvalues --- 0.50414 0.59905 0.70012 0.940371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22852137D-03 EMin= 6.77149435D-03 Quartic linear search produced a step of -0.31752. Iteration 1 RMS(Cart)= 0.06689845 RMS(Int)= 0.00240844 Iteration 2 RMS(Cart)= 0.00274362 RMS(Int)= 0.00015341 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00015332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015332 Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56368 -0.00132 -0.00141 -0.00338 -0.00482 2.55886 R2 2.73269 -0.00046 0.00093 0.00392 0.00483 2.73752 R3 2.06003 -0.00012 0.00100 -0.00196 -0.00096 2.05907 R4 2.76370 -0.00386 0.00241 -0.00249 -0.00010 2.76360 R5 2.05946 -0.00057 0.00058 -0.00165 -0.00107 2.05839 R6 2.74675 -0.00093 -0.00603 0.01198 0.00592 2.75267 R7 2.61443 -0.00934 -0.01486 0.00250 -0.01234 2.60209 R8 2.75317 -0.00399 -0.00296 0.00463 0.00171 2.75488 R9 2.63383 -0.01871 -0.01927 -0.00552 -0.02486 2.60896 R10 2.56447 -0.00153 0.00004 -0.00576 -0.00571 2.55876 R11 2.06183 -0.00056 -0.00001 -0.00068 -0.00069 2.06114 R12 2.05440 0.00006 0.00071 -0.00120 -0.00049 2.05391 R13 2.04062 0.00008 -0.00485 0.00862 0.00378 2.04439 R14 4.53534 -0.00765 0.00000 0.00000 0.00000 4.53534 R15 2.05104 -0.00264 0.00052 -0.00550 -0.00497 2.04606 R16 2.05103 -0.00097 -0.00414 0.00322 -0.00092 2.05011 R17 3.78883 -0.00448 0.00000 0.00000 0.00000 3.78883 R18 2.05385 -0.00199 -0.00349 0.00154 -0.00194 2.05190 R19 2.75687 -0.00171 -0.00893 -0.00397 -0.01288 2.74399 R20 2.68914 -0.00045 -0.00301 -0.00007 -0.00308 2.68606 A1 2.10832 0.00006 -0.00121 0.00295 0.00171 2.11003 A2 2.11646 0.00029 -0.00003 0.00302 0.00301 2.11947 A3 2.05822 -0.00034 0.00130 -0.00591 -0.00459 2.05363 A4 2.12016 0.00002 0.00242 -0.00324 -0.00084 2.11932 A5 2.11466 0.00062 -0.00158 0.00698 0.00543 2.12009 A6 2.04836 -0.00064 -0.00090 -0.00374 -0.00462 2.04374 A7 2.05181 -0.00054 -0.00318 0.00249 -0.00058 2.05123 A8 2.10946 -0.00191 -0.00467 0.00524 0.00063 2.11009 A9 2.11363 0.00263 0.00900 -0.00692 0.00193 2.11555 A10 2.06484 0.00150 0.00293 -0.00220 0.00059 2.06543 A11 2.10591 -0.00013 -0.00491 -0.00324 -0.00865 2.09726 A12 2.10775 -0.00143 0.00298 -0.00049 0.00224 2.10999 A13 2.12223 -0.00075 0.00114 -0.00279 -0.00160 2.12063 A14 2.04900 -0.00021 -0.00166 -0.00153 -0.00324 2.04576 A15 2.11185 0.00096 0.00051 0.00448 0.00494 2.11680 A16 2.09625 -0.00024 -0.00212 0.00363 0.00151 2.09777 A17 2.06384 -0.00022 0.00135 -0.00583 -0.00448 2.05936 A18 2.12300 0.00047 0.00078 0.00214 0.00291 2.12592 A19 2.15706 -0.00135 0.00590 -0.01792 -0.01209 2.14497 A20 2.11444 0.00005 -0.00726 0.01022 0.00290 2.11734 A21 1.96365 0.00077 0.00737 -0.01199 -0.00469 1.95896 A22 2.11590 0.00129 0.00213 0.00977 0.01232 2.12822 A23 1.75384 -0.00455 -0.01619 -0.01926 -0.03560 1.71824 A24 2.15360 -0.00117 -0.00832 0.00599 -0.00249 2.15111 A25 1.66365 0.00103 -0.00674 0.03063 0.02433 1.68798 A26 1.99354 0.00019 0.01012 -0.01449 -0.00424 1.98930 A27 1.47246 0.00228 0.00157 -0.01758 -0.01591 1.45655 A28 2.29486 -0.00084 0.01795 0.01558 0.03353 2.32839 A29 2.14544 0.00015 0.00150 0.00208 0.00312 2.14856 D1 -0.04875 0.00062 -0.00115 0.01351 0.01235 -0.03640 D2 3.09262 0.00119 0.00555 0.01512 0.02073 3.11335 D3 3.11440 -0.00006 -0.00669 0.00950 0.00277 3.11717 D4 -0.02742 0.00052 0.00001 0.01111 0.01115 -0.01627 D5 0.00792 -0.00043 -0.00252 -0.00329 -0.00582 0.00210 D6 -3.11968 -0.00036 -0.00323 0.00118 -0.00202 -3.12170 D7 3.12866 0.00023 0.00283 0.00069 0.00349 3.13216 D8 0.00106 0.00030 0.00212 0.00517 0.00730 0.00836 D9 0.02559 -0.00008 0.00521 -0.01279 -0.00758 0.01801 D10 3.03068 0.00157 0.01642 -0.00668 0.00986 3.04054 D11 -3.11579 -0.00063 -0.00125 -0.01434 -0.01561 -3.13140 D12 -0.11069 0.00102 0.00996 -0.00823 0.00183 -0.10886 D13 0.03526 -0.00056 -0.00557 0.00217 -0.00334 0.03192 D14 3.07385 -0.00128 0.00853 -0.06288 -0.05416 3.01969 D15 -2.96949 -0.00184 -0.01594 -0.00497 -0.02073 -2.99023 D16 0.06910 -0.00256 -0.00185 -0.07002 -0.07155 -0.00246 D17 2.81168 -0.00245 0.00125 -0.04242 -0.04112 2.77056 D18 0.02292 -0.00068 -0.02400 0.02976 0.00578 0.02870 D19 -0.47126 -0.00100 0.01210 -0.03531 -0.02324 -0.49450 D20 3.02316 0.00076 -0.01316 0.03687 0.02367 3.04683 D21 -0.07658 0.00078 0.00214 0.00783 0.00986 -0.06672 D22 3.08043 0.00027 0.00249 -0.00456 -0.00220 3.07824 D23 -3.11505 0.00142 -0.01169 0.07312 0.06173 -3.05332 D24 0.04196 0.00091 -0.01135 0.06073 0.04968 0.09164 D25 -2.86944 -0.00050 0.00274 -0.01657 -0.01372 -2.88316 D26 -1.07424 -0.00184 -0.01538 0.01105 -0.00413 -1.07836 D27 0.49900 -0.00229 -0.02509 -0.02185 -0.04701 0.45199 D28 0.16660 -0.00106 0.01718 -0.08334 -0.06597 0.10063 D29 1.96181 -0.00240 -0.00095 -0.05572 -0.05638 1.90543 D30 -2.74814 -0.00285 -0.01065 -0.08861 -0.09927 -2.84740 D31 0.05572 -0.00033 0.00186 -0.00738 -0.00547 0.05025 D32 -3.10034 -0.00041 0.00260 -0.01207 -0.00949 -3.10983 D33 -3.10184 0.00019 0.00149 0.00540 0.00699 -3.09485 D34 0.02528 0.00011 0.00222 0.00070 0.00298 0.02826 D35 0.69305 -0.00136 0.04017 0.04231 0.08302 0.77607 D36 2.84243 -0.00078 0.03749 0.05667 0.09398 2.93641 D37 -1.45314 -0.00052 0.04819 0.03902 0.08691 -1.36623 D38 -1.80219 0.00163 -0.02039 0.04072 0.02032 -1.78187 Item Value Threshold Converged? Maximum Force 0.018628 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.245704 0.001800 NO RMS Displacement 0.066518 0.001200 NO Predicted change in Energy=-9.394124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935693 -1.283509 0.462697 2 6 0 -1.725250 -1.795684 0.137019 3 6 0 -0.665844 -0.954577 -0.418777 4 6 0 -0.951771 0.463551 -0.589054 5 6 0 -2.252431 0.963584 -0.160698 6 6 0 -3.209629 0.131055 0.312675 7 1 0 1.297612 -1.011166 -1.327769 8 1 0 -3.732545 -1.914214 0.855756 9 1 0 -1.500610 -2.853132 0.270467 10 6 0 0.596905 -1.458975 -0.635766 11 6 0 0.050665 1.332278 -0.971812 12 1 0 -2.424750 2.037656 -0.240215 13 1 0 -4.191008 0.494547 0.606079 14 1 0 -0.056872 2.408056 -0.881866 15 16 0 1.589201 -0.214824 1.160741 16 8 0 1.269940 1.086282 0.600682 17 8 0 1.139958 -0.920466 2.309928 18 1 0 0.923028 1.021896 -1.538956 19 1 0 0.832713 -2.494818 -0.426644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354092 0.000000 3 C 2.457114 1.462433 0.000000 4 C 2.845056 2.495915 1.456652 0.000000 5 C 2.429999 2.824910 2.502640 1.457819 0.000000 6 C 1.448633 2.438557 2.860850 2.453893 1.354037 7 H 4.604434 3.449458 2.164400 2.789304 4.226642 8 H 1.089613 2.135385 3.456877 3.933693 3.391997 9 H 2.135447 1.089251 2.185499 3.469926 3.913881 10 C 3.703601 2.470419 1.376966 2.469147 3.770040 11 C 4.221196 3.763978 2.459459 1.380604 2.469431 12 H 3.432970 3.914857 3.475499 2.183841 1.090709 13 H 2.181251 3.397814 3.946780 3.452819 2.136826 14 H 4.870637 4.636058 3.448564 2.160482 2.725263 15 S 4.701492 3.812179 2.850849 3.158879 4.230010 16 O 4.829317 4.182329 2.991933 2.596009 3.605808 17 O 4.489431 3.700940 3.272295 3.833397 4.600211 18 H 4.920491 4.214383 2.772320 2.174611 3.462157 19 H 4.056979 2.711028 2.148970 3.458714 4.642131 6 7 8 9 10 6 C 0.000000 7 H 4.930613 0.000000 8 H 2.179794 5.557496 0.000000 9 H 3.439171 3.711771 2.491117 0.000000 10 C 4.232900 1.081847 4.601741 2.676658 0.000000 11 C 3.704370 2.678305 5.309651 4.633289 2.863984 12 H 2.134678 4.932957 4.304504 5.003462 4.638242 13 H 1.086884 6.010981 2.464682 4.307880 5.318133 14 H 4.068358 3.704664 5.933963 5.576051 3.929621 15 S 4.885450 2.629043 5.594812 4.159350 2.400000 16 O 4.589330 2.849382 5.838912 4.827419 2.908628 17 O 4.900370 3.642241 5.181065 3.855801 3.043355 18 H 4.615299 2.078041 6.002478 4.915676 2.660231 19 H 4.876713 1.797047 4.777366 2.461452 1.082731 11 12 13 14 15 11 C 0.000000 12 H 2.675905 0.000000 13 H 4.602534 2.493405 0.000000 14 H 1.084874 2.481079 4.792345 0.000000 15 S 3.050968 4.811252 5.849930 3.709622 0.000000 16 O 2.004965 3.906782 5.492916 2.388611 1.452058 17 O 4.126892 5.287803 5.772743 4.764348 1.421402 18 H 1.085821 3.731770 5.570694 1.820277 3.043292 19 H 3.944042 5.584723 5.936378 5.003674 2.879312 16 17 18 19 16 O 0.000000 17 O 2.639216 0.000000 18 H 2.168535 4.316681 0.000000 19 H 3.751112 3.172035 3.689535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544520 -1.132625 -0.264029 2 6 0 1.464274 -1.409851 0.503942 3 6 0 0.509378 -0.368442 0.881237 4 6 0 0.749521 0.978370 0.380972 5 6 0 1.895750 1.197985 -0.492621 6 6 0 2.768724 0.203063 -0.778040 7 1 0 -1.200654 0.043447 2.142492 8 1 0 3.268146 -1.903792 -0.526561 9 1 0 1.272648 -2.416311 0.873787 10 6 0 -0.646101 -0.681441 1.561630 11 6 0 -0.189352 1.970540 0.581435 12 1 0 2.023679 2.199447 -0.905360 13 1 0 3.640863 0.368606 -1.405167 14 1 0 -0.161832 2.906025 0.032745 15 16 0 -2.073696 -0.253401 -0.319529 16 8 0 -1.709236 1.147454 -0.434617 17 8 0 -1.850715 -1.391397 -1.141494 18 1 0 -0.898023 1.962144 1.404066 19 1 0 -0.866379 -1.699199 1.858197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559721 0.8087702 0.6902670 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1555918545 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.017075 0.006412 0.005806 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.458361882119E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9999 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 -0.000752559 0.001182189 -0.000017906 2 6 0.002321459 0.000999084 -0.001314691 3 6 0.000846183 -0.000305566 -0.000252687 4 6 0.002770420 0.002501563 0.000547721 5 6 0.002691359 0.000342573 -0.001267094 6 6 -0.000119345 -0.001657564 0.000829024 7 1 0.000471283 0.000862984 0.001998842 8 1 -0.000186706 -0.000029242 0.000160182 9 1 0.000065760 0.000099635 -0.000157200 10 6 -0.000724383 0.000808900 0.002663141 11 6 -0.003398647 -0.001916894 0.003780639 12 1 0.000023671 -0.000405206 -0.000863081 13 1 -0.000300804 -0.000066326 0.000200635 14 1 -0.000458807 -0.000641589 -0.000845531 15 16 -0.002226351 -0.006181947 -0.006810707 16 8 -0.000263039 0.001987197 -0.000942658 17 8 -0.000335739 0.001058949 0.001493228 18 1 -0.000402251 0.000370456 0.000184056 19 1 -0.000021503 0.000990805 0.000614088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006810707 RMS 0.001789136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005990863 RMS 0.001267749 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -5.74D-04 DEPred=-9.39D-04 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 4.0363D+00 7.7962D-01 Trust test= 6.11D-01 RLast= 2.60D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01152 0.01478 0.01714 0.01955 Eigenvalues --- 0.02011 0.02083 0.02104 0.02115 0.02120 Eigenvalues --- 0.02129 0.02765 0.04301 0.05467 0.05982 Eigenvalues --- 0.10521 0.11814 0.12340 0.14868 0.15915 Eigenvalues --- 0.15998 0.16000 0.16002 0.16239 0.21088 Eigenvalues --- 0.21990 0.22921 0.24396 0.24505 0.27281 Eigenvalues --- 0.31711 0.32739 0.32860 0.32899 0.34852 Eigenvalues --- 0.34890 0.34989 0.34995 0.36137 0.37838 Eigenvalues --- 0.41457 0.43361 0.44137 0.45254 0.46207 Eigenvalues --- 0.47432 0.59604 0.69755 0.940251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.55647001D-04 EMin= 8.47843143D-03 Quartic linear search produced a step of -0.27735. Iteration 1 RMS(Cart)= 0.03162720 RMS(Int)= 0.00101718 Iteration 2 RMS(Cart)= 0.00105503 RMS(Int)= 0.00016109 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00016109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016109 Iteration 1 RMS(Cart)= 0.00004578 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 0.00055 0.00134 -0.00075 0.00061 2.55948 R2 2.73752 -0.00132 -0.00134 -0.00235 -0.00365 2.73387 R3 2.05907 0.00021 0.00027 -0.00055 -0.00029 2.05878 R4 2.76360 -0.00230 0.00003 -0.00766 -0.00764 2.75595 R5 2.05839 -0.00010 0.00030 -0.00140 -0.00110 2.05729 R6 2.75267 -0.00031 -0.00164 0.00691 0.00515 2.75783 R7 2.60209 -0.00249 0.00342 -0.00664 -0.00321 2.59888 R8 2.75488 -0.00230 -0.00047 -0.00429 -0.00479 2.75009 R9 2.60896 -0.00511 0.00690 -0.01518 -0.00837 2.60059 R10 2.55876 0.00113 0.00158 -0.00097 0.00063 2.55939 R11 2.06114 -0.00034 0.00019 -0.00141 -0.00121 2.05993 R12 2.05391 0.00030 0.00014 0.00006 0.00020 2.05411 R13 2.04439 -0.00062 -0.00105 0.00211 0.00106 2.04545 R14 4.53534 -0.00599 0.00000 0.00000 0.00000 4.53534 R15 2.04606 -0.00083 0.00138 -0.00534 -0.00396 2.04210 R16 2.05011 -0.00066 0.00025 -0.00008 0.00017 2.05029 R17 3.78883 -0.00160 0.00000 0.00000 0.00000 3.78883 R18 2.05190 -0.00053 0.00054 -0.00127 -0.00073 2.05117 R19 2.74399 0.00147 0.00357 0.00068 0.00428 2.74827 R20 2.68606 0.00079 0.00086 -0.00047 0.00038 2.68644 A1 2.11003 -0.00037 -0.00047 0.00047 -0.00001 2.11002 A2 2.11947 0.00029 -0.00084 0.00205 0.00123 2.12070 A3 2.05363 0.00009 0.00127 -0.00248 -0.00120 2.05243 A4 2.11932 0.00032 0.00023 0.00023 0.00039 2.11971 A5 2.12009 -0.00002 -0.00151 0.00300 0.00152 2.12161 A6 2.04374 -0.00029 0.00128 -0.00318 -0.00188 2.04186 A7 2.05123 0.00015 0.00016 0.00048 0.00061 2.05184 A8 2.11009 -0.00174 -0.00018 -0.00758 -0.00761 2.10248 A9 2.11555 0.00155 -0.00053 0.00722 0.00660 2.12215 A10 2.06543 0.00008 -0.00016 -0.00090 -0.00100 2.06444 A11 2.09726 0.00110 0.00240 0.01117 0.01347 2.11073 A12 2.10999 -0.00109 -0.00062 -0.01139 -0.01167 2.09832 A13 2.12063 0.00012 0.00044 -0.00029 0.00007 2.12069 A14 2.04576 -0.00036 0.00090 -0.00250 -0.00156 2.04420 A15 2.11680 0.00023 -0.00137 0.00278 0.00146 2.11825 A16 2.09777 -0.00028 -0.00042 0.00116 0.00071 2.09847 A17 2.05936 -0.00005 0.00124 -0.00298 -0.00173 2.05763 A18 2.12592 0.00033 -0.00081 0.00193 0.00113 2.12705 A19 2.14497 0.00052 0.00335 0.00220 0.00498 2.14995 A20 2.11734 0.00008 -0.00080 0.01117 0.00979 2.12713 A21 1.95896 0.00020 0.00130 0.00449 0.00519 1.96415 A22 2.12822 0.00026 -0.00342 0.00345 -0.00011 2.12812 A23 1.71824 0.00111 0.00987 0.00128 0.01066 1.72890 A24 2.15111 -0.00038 0.00069 0.00121 0.00197 2.15308 A25 1.68798 0.00079 -0.00675 0.02316 0.01670 1.70468 A26 1.98930 -0.00004 0.00117 -0.00723 -0.00610 1.98320 A27 1.45655 -0.00115 0.00441 -0.01108 -0.00664 1.44992 A28 2.32839 -0.00365 -0.00930 -0.01990 -0.02920 2.29920 A29 2.14856 -0.00156 -0.00086 -0.01132 -0.01277 2.13579 D1 -0.03640 0.00022 -0.00342 0.01664 0.01320 -0.02320 D2 3.11335 -0.00005 -0.00575 0.01008 0.00429 3.11764 D3 3.11717 0.00021 -0.00077 0.01179 0.01104 3.12820 D4 -0.01627 -0.00006 -0.00309 0.00524 0.00212 -0.01414 D5 0.00210 0.00015 0.00161 0.00120 0.00283 0.00493 D6 -3.12170 -0.00017 0.00056 -0.00623 -0.00565 -3.12735 D7 3.13216 0.00016 -0.00097 0.00590 0.00492 3.13708 D8 0.00836 -0.00016 -0.00202 -0.00154 -0.00356 0.00480 D9 0.01801 -0.00032 0.00210 -0.01803 -0.01594 0.00207 D10 3.04054 -0.00051 -0.00273 -0.01639 -0.01920 3.02134 D11 -3.13140 -0.00006 0.00433 -0.01173 -0.00740 -3.13880 D12 -0.10886 -0.00025 -0.00051 -0.01009 -0.01066 -0.11953 D13 0.03192 0.00010 0.00093 0.00254 0.00351 0.03542 D14 3.01969 0.00061 0.01502 -0.00660 0.00843 3.02812 D15 -2.99023 0.00053 0.00575 0.00196 0.00784 -2.98239 D16 -0.00246 0.00103 0.01985 -0.00718 0.01276 0.01030 D17 2.77056 0.00195 0.01141 0.04472 0.05624 2.82680 D18 0.02870 -0.00053 -0.00160 -0.01164 -0.01327 0.01543 D19 -0.49450 0.00165 0.00644 0.04591 0.05238 -0.44212 D20 3.04683 -0.00083 -0.00657 -0.01045 -0.01713 3.02970 D21 -0.06672 0.00026 -0.00273 0.01484 0.01206 -0.05466 D22 3.07824 0.00056 0.00061 0.01737 0.01794 3.09618 D23 -3.05332 -0.00045 -0.01712 0.02198 0.00487 -3.04845 D24 0.09164 -0.00015 -0.01378 0.02451 0.01076 0.10239 D25 -2.88316 -0.00085 0.00380 -0.02071 -0.01672 -2.89988 D26 -1.07836 0.00093 0.00114 0.00936 0.01089 -1.06747 D27 0.45199 0.00022 0.01304 -0.00298 0.01009 0.46208 D28 0.10063 -0.00022 0.01830 -0.02909 -0.01069 0.08994 D29 1.90543 0.00156 0.01564 0.00099 0.01691 1.92234 D30 -2.84740 0.00086 0.02753 -0.01136 0.01612 -2.83129 D31 0.05025 -0.00039 0.00152 -0.01702 -0.01548 0.03477 D32 -3.10983 -0.00006 0.00263 -0.00935 -0.00669 -3.11652 D33 -3.09485 -0.00071 -0.00194 -0.01967 -0.02162 -3.11646 D34 0.02826 -0.00038 -0.00083 -0.01199 -0.01282 0.01544 D35 0.77607 -0.00121 -0.02302 -0.06212 -0.08531 0.69076 D36 2.93641 -0.00048 -0.02607 -0.05227 -0.07817 2.85824 D37 -1.36623 -0.00066 -0.02411 -0.06216 -0.08615 -1.45238 D38 -1.78187 -0.00195 -0.00564 0.01774 0.01210 -1.76977 Item Value Threshold Converged? Maximum Force 0.005029 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.146604 0.001800 NO RMS Displacement 0.031784 0.001200 NO Predicted change in Energy=-4.407381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928324 -1.285990 0.462682 2 6 0 -1.726322 -1.803744 0.114017 3 6 0 -0.665601 -0.964500 -0.431360 4 6 0 -0.943930 0.459623 -0.586913 5 6 0 -2.238148 0.961098 -0.149449 6 6 0 -3.193269 0.130218 0.331901 7 1 0 1.321028 -1.011970 -1.293620 8 1 0 -3.725571 -1.914107 0.858653 9 1 0 -1.507790 -2.864083 0.228574 10 6 0 0.590808 -1.480716 -0.646579 11 6 0 0.045874 1.336394 -0.968243 12 1 0 -2.409742 2.034249 -0.234007 13 1 0 -4.170037 0.495296 0.638805 14 1 0 -0.073519 2.411013 -0.878301 15 16 0 1.560121 -0.228401 1.156790 16 8 0 1.306388 1.077549 0.569283 17 8 0 1.074455 -0.842887 2.343168 18 1 0 0.910034 1.042312 -1.555536 19 1 0 0.827166 -2.513818 -0.435377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 C 2.454095 1.458388 0.000000 4 C 2.843700 2.495249 1.459380 0.000000 5 C 2.429084 2.824134 2.502061 1.455284 0.000000 6 C 1.446701 2.437133 2.858336 2.451989 1.354369 7 H 4.606156 3.448868 2.166204 2.791963 4.227276 8 H 1.089462 2.136272 3.453883 3.932147 3.390501 9 H 2.136142 1.088668 2.180186 3.468426 3.912587 10 C 3.694952 2.460071 1.375268 2.474651 3.769959 11 C 4.215483 3.764629 2.467500 1.376174 2.455205 12 H 3.431951 3.913869 3.474690 2.180045 1.090067 13 H 2.178497 3.395987 3.944279 3.451293 2.137875 14 H 4.859627 4.634719 3.456067 2.156489 2.705383 15 S 4.663305 3.790750 2.831589 3.127962 4.189035 16 O 4.850821 4.207903 3.009981 2.604334 3.618546 17 O 4.444638 3.706307 3.277284 3.788903 4.521155 18 H 4.922112 4.223484 2.788134 2.171392 3.448873 19 H 4.051885 2.706721 2.151454 3.464259 4.642515 6 7 8 9 10 6 C 0.000000 7 H 4.932118 0.000000 8 H 2.177172 5.560063 0.000000 9 H 3.437638 3.708047 2.493593 0.000000 10 C 4.227502 1.082407 4.591806 2.661525 0.000000 11 C 3.692870 2.691970 5.303500 4.635758 2.887305 12 H 2.135298 4.931620 4.302885 5.002115 4.639881 13 H 1.086990 6.013145 2.459899 4.305958 5.312484 14 H 4.049624 3.719417 5.921246 5.577539 3.954817 15 S 4.837744 2.583729 5.555991 4.149757 2.400000 16 O 4.604422 2.799412 5.861259 4.855115 2.921488 17 O 4.817219 3.649057 5.137270 3.901888 3.095049 18 H 4.607758 2.111301 6.004795 4.928372 2.700700 19 H 4.872734 1.798896 4.770910 2.452659 1.080634 11 12 13 14 15 11 C 0.000000 12 H 2.656343 0.000000 13 H 4.589549 2.495759 0.000000 14 H 1.084965 2.452551 4.770015 0.000000 15 S 3.042580 4.776370 5.798858 3.711722 0.000000 16 O 2.004965 3.920481 5.507730 2.403699 1.454321 17 O 4.095447 5.201862 5.674529 4.720548 1.421604 18 H 1.085435 3.708274 5.560709 1.816415 3.064970 19 H 3.964656 5.585967 5.931329 5.026069 2.880165 16 17 18 19 16 O 0.000000 17 O 2.624602 0.000000 18 H 2.161758 4.333694 0.000000 19 H 3.759908 3.251688 3.729301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545151 -1.105335 -0.262374 2 6 0 1.482442 -1.390641 0.527369 3 6 0 0.512161 -0.366427 0.896742 4 6 0 0.724932 0.982382 0.381732 5 6 0 1.859423 1.212788 -0.500139 6 6 0 2.740057 0.226360 -0.792983 7 1 0 -1.234830 0.015346 2.119325 8 1 0 3.277253 -1.866893 -0.528803 9 1 0 1.313282 -2.394012 0.914449 10 6 0 -0.632402 -0.704396 1.580198 11 6 0 -0.214001 1.969753 0.575012 12 1 0 1.975558 2.216757 -0.908557 13 1 0 3.602149 0.397821 -1.432471 14 1 0 -0.186407 2.903751 0.023619 15 16 0 -2.046135 -0.290607 -0.314568 16 8 0 -1.756671 1.132403 -0.393955 17 8 0 -1.788749 -1.360335 -1.214786 18 1 0 -0.910563 1.976380 1.407434 19 1 0 -0.841503 -1.722891 1.874673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6444548 0.8144454 0.6996795 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4077941948 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003040 0.000539 -0.006506 Ang= -0.83 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) = -0.495014853806E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 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 -0.000441392 -0.000247872 0.000275780 2 6 -0.000271774 -0.000138384 0.000128160 3 6 0.002262171 0.001822839 -0.001744949 4 6 0.001734579 -0.000961935 0.000966334 5 6 -0.000037431 -0.000046012 -0.000184108 6 6 -0.000759082 -0.000159016 0.000212096 7 1 -0.000607783 -0.000307894 0.000033953 8 1 -0.000195644 -0.000306510 0.000136663 9 1 -0.000318099 -0.000421560 -0.000106481 10 6 0.001378403 0.004561726 0.004720404 11 6 -0.000198510 -0.000578065 -0.000231174 12 1 -0.000242158 0.000061205 -0.000277223 13 1 -0.000270134 0.000180089 0.000170951 14 1 -0.000007068 -0.000486406 -0.000054187 15 16 -0.000118630 -0.002911682 -0.004597807 16 8 -0.000897068 0.000353073 -0.000836492 17 8 -0.000764541 -0.000364964 0.001057285 18 1 0.000314818 -0.000018987 0.000528722 19 1 -0.000560656 -0.000029646 -0.000197927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720404 RMS 0.001312203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004733918 RMS 0.000814947 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.67D-04 DEPred=-4.41D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 4.0363D+00 5.5178D-01 Trust test= 8.32D-01 RLast= 1.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01156 0.01536 0.01743 0.01943 Eigenvalues --- 0.02054 0.02092 0.02112 0.02115 0.02125 Eigenvalues --- 0.02131 0.02755 0.04085 0.05470 0.06188 Eigenvalues --- 0.10460 0.11819 0.12375 0.14931 0.15989 Eigenvalues --- 0.15999 0.16001 0.16181 0.16223 0.21244 Eigenvalues --- 0.21994 0.23477 0.24345 0.25034 0.26661 Eigenvalues --- 0.31775 0.32709 0.32859 0.32951 0.34860 Eigenvalues --- 0.34901 0.34991 0.35016 0.36219 0.38825 Eigenvalues --- 0.41468 0.43579 0.44112 0.45855 0.45959 Eigenvalues --- 0.50220 0.59552 0.68518 0.943191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25666120D-04 EMin= 8.38730867D-03 Quartic linear search produced a step of -0.12646. Iteration 1 RMS(Cart)= 0.01166153 RMS(Int)= 0.00007508 Iteration 2 RMS(Cart)= 0.00008464 RMS(Int)= 0.00003417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003417 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55948 0.00052 -0.00008 0.00136 0.00128 2.56076 R2 2.73387 0.00026 0.00046 -0.00044 0.00001 2.73388 R3 2.05878 0.00037 0.00004 0.00070 0.00074 2.05952 R4 2.75595 0.00150 0.00097 0.00001 0.00098 2.75694 R5 2.05729 0.00034 0.00014 0.00039 0.00053 2.05782 R6 2.75783 -0.00282 -0.00065 -0.00373 -0.00436 2.75347 R7 2.59888 -0.00237 0.00041 -0.00537 -0.00497 2.59391 R8 2.75009 0.00111 0.00061 0.00052 0.00113 2.75122 R9 2.60059 -0.00065 0.00106 -0.00298 -0.00190 2.59869 R10 2.55939 0.00106 -0.00008 0.00209 0.00201 2.56139 R11 2.05993 0.00012 0.00015 -0.00008 0.00007 2.06000 R12 2.05411 0.00035 -0.00003 0.00080 0.00077 2.05489 R13 2.04545 -0.00056 -0.00013 -0.00096 -0.00109 2.04436 R14 4.53534 -0.00473 0.00000 0.00000 0.00000 4.53534 R15 2.04210 -0.00013 0.00050 -0.00176 -0.00126 2.04085 R16 2.05029 -0.00049 -0.00002 -0.00089 -0.00091 2.04938 R17 3.78883 -0.00049 0.00000 0.00000 0.00000 3.78883 R18 2.05117 -0.00003 0.00009 -0.00031 -0.00022 2.05095 R19 2.74827 0.00091 -0.00054 0.00469 0.00415 2.75242 R20 2.68644 0.00130 -0.00005 0.00243 0.00238 2.68883 A1 2.11002 -0.00053 0.00000 -0.00111 -0.00111 2.10891 A2 2.12070 0.00014 -0.00016 0.00026 0.00011 2.12080 A3 2.05243 0.00039 0.00015 0.00088 0.00103 2.05346 A4 2.11971 0.00027 -0.00005 0.00081 0.00077 2.12048 A5 2.12161 -0.00046 -0.00019 -0.00153 -0.00172 2.11989 A6 2.04186 0.00019 0.00024 0.00071 0.00095 2.04281 A7 2.05184 0.00036 -0.00008 0.00084 0.00077 2.05260 A8 2.10248 0.00039 0.00096 0.00014 0.00108 2.10356 A9 2.12215 -0.00076 -0.00083 -0.00073 -0.00154 2.12061 A10 2.06444 -0.00011 0.00013 -0.00045 -0.00035 2.06409 A11 2.11073 -0.00102 -0.00170 0.00011 -0.00158 2.10915 A12 2.09832 0.00117 0.00148 0.00222 0.00363 2.10195 A13 2.12069 0.00042 -0.00001 0.00098 0.00098 2.12168 A14 2.04420 -0.00009 0.00020 -0.00019 0.00000 2.04419 A15 2.11825 -0.00033 -0.00018 -0.00084 -0.00103 2.11723 A16 2.09847 -0.00041 -0.00009 -0.00064 -0.00073 2.09774 A17 2.05763 0.00026 0.00022 0.00029 0.00051 2.05813 A18 2.12705 0.00015 -0.00014 0.00040 0.00025 2.12730 A19 2.14995 0.00003 -0.00063 -0.00318 -0.00395 2.14600 A20 2.12713 -0.00060 -0.00124 -0.00371 -0.00509 2.12204 A21 1.96415 0.00038 -0.00066 -0.00138 -0.00219 1.96196 A22 2.12812 -0.00045 0.00001 -0.00051 -0.00049 2.12763 A23 1.72890 0.00074 -0.00135 0.00642 0.00515 1.73405 A24 2.15308 0.00045 -0.00025 0.00186 0.00162 2.15470 A25 1.70468 0.00030 -0.00211 0.00402 0.00185 1.70653 A26 1.98320 0.00002 0.00077 -0.00213 -0.00135 1.98185 A27 1.44992 -0.00119 0.00084 -0.00731 -0.00647 1.44344 A28 2.29920 -0.00088 0.00369 -0.00762 -0.00393 2.29527 A29 2.13579 0.00075 0.00161 0.00244 0.00416 2.13995 D1 -0.02320 0.00005 -0.00167 0.00833 0.00666 -0.01654 D2 3.11764 0.00008 -0.00054 0.00814 0.00760 3.12523 D3 3.12820 0.00002 -0.00140 0.00419 0.00279 3.13100 D4 -0.01414 0.00004 -0.00027 0.00400 0.00373 -0.01041 D5 0.00493 0.00002 -0.00036 0.00016 -0.00020 0.00473 D6 -3.12735 -0.00003 0.00071 -0.00466 -0.00395 -3.13130 D7 3.13708 0.00005 -0.00062 0.00414 0.00352 3.14060 D8 0.00480 0.00000 0.00045 -0.00068 -0.00023 0.00457 D9 0.00207 -0.00008 0.00202 -0.00778 -0.00577 -0.00370 D10 3.02134 -0.00026 0.00243 -0.00551 -0.00307 3.01827 D11 -3.13880 -0.00010 0.00094 -0.00760 -0.00666 3.13772 D12 -0.11953 -0.00028 0.00135 -0.00533 -0.00397 -0.12350 D13 0.03542 0.00003 -0.00044 -0.00077 -0.00122 0.03421 D14 3.02812 0.00041 -0.00107 0.01379 0.01270 3.04081 D15 -2.98239 0.00012 -0.00099 -0.00313 -0.00413 -2.98652 D16 0.01030 0.00050 -0.00161 0.01143 0.00978 0.02008 D17 2.82680 -0.00029 -0.00711 -0.01607 -0.02316 2.80364 D18 0.01543 0.00039 0.00168 0.01587 0.01753 0.03295 D19 -0.44212 -0.00040 -0.00662 -0.01359 -0.02019 -0.46231 D20 3.02970 0.00029 0.00217 0.01835 0.02050 3.05020 D21 -0.05466 0.00003 -0.00152 0.00907 0.00756 -0.04710 D22 3.09618 0.00018 -0.00227 0.01474 0.01249 3.10867 D23 -3.04845 -0.00016 -0.00062 -0.00519 -0.00583 -3.05428 D24 0.10239 0.00000 -0.00136 0.00048 -0.00090 0.10149 D25 -2.89988 0.00001 0.00211 -0.00785 -0.00578 -2.90565 D26 -1.06747 0.00074 -0.00138 0.00132 -0.00012 -1.06760 D27 0.46208 -0.00014 -0.00128 -0.00306 -0.00434 0.45774 D28 0.08994 0.00028 0.00135 0.00675 0.00809 0.09803 D29 1.92234 0.00101 -0.00214 0.01592 0.01374 1.93608 D30 -2.83129 0.00013 -0.00204 0.01155 0.00952 -2.82177 D31 0.03477 -0.00007 0.00196 -0.00896 -0.00701 0.02775 D32 -3.11652 -0.00002 0.00085 -0.00395 -0.00311 -3.11962 D33 -3.11646 -0.00023 0.00273 -0.01487 -0.01214 -3.12861 D34 0.01544 -0.00018 0.00162 -0.00986 -0.00824 0.00720 D35 0.69076 0.00064 0.01079 -0.01046 0.00032 0.69109 D36 2.85824 0.00046 0.00988 -0.00811 0.00176 2.86000 D37 -1.45238 0.00035 0.01089 -0.01126 -0.00036 -1.45274 D38 -1.76977 0.00037 -0.00153 0.00217 0.00064 -1.76913 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.059745 0.001800 NO RMS Displacement 0.011641 0.001200 NO Predicted change in Energy=-7.066592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934225 -1.287695 0.459557 2 6 0 -1.730707 -1.803954 0.111277 3 6 0 -0.666293 -0.961992 -0.424014 4 6 0 -0.943007 0.460334 -0.577246 5 6 0 -2.241619 0.960076 -0.148921 6 6 0 -3.198897 0.128711 0.330292 7 1 0 1.312072 -1.010797 -1.292242 8 1 0 -3.732895 -1.917939 0.850321 9 1 0 -1.515340 -2.865997 0.218474 10 6 0 0.589203 -1.475219 -0.634881 11 6 0 0.046752 1.333633 -0.963006 12 1 0 -2.417272 2.031845 -0.242651 13 1 0 -4.177581 0.493534 0.632813 14 1 0 -0.071586 2.408215 -0.877134 15 16 0 1.583240 -0.226101 1.157211 16 8 0 1.320294 1.078025 0.564292 17 8 0 1.106070 -0.831814 2.353023 18 1 0 0.909694 1.037996 -1.551093 19 1 0 0.815713 -2.513324 -0.441582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355094 0.000000 3 C 2.455667 1.458908 0.000000 4 C 2.845262 2.494300 1.457073 0.000000 5 C 2.429490 2.822870 2.500335 1.455884 0.000000 6 C 1.446709 2.436954 2.858793 2.454107 1.355431 7 H 4.601795 3.443467 2.161048 2.785827 4.221403 8 H 1.089852 2.137273 3.455693 3.934158 3.391954 9 H 2.135976 1.088949 2.181492 3.467739 3.911687 10 C 3.694253 2.459024 1.372638 2.469282 3.765683 11 C 4.216784 3.762698 2.463502 1.375167 2.457422 12 H 3.432154 3.912798 3.473022 2.180609 1.090105 13 H 2.179157 3.396711 3.945198 3.453666 2.139326 14 H 4.862221 4.633789 3.452143 2.154889 2.708587 15 S 4.692675 3.816522 2.846437 3.140296 4.212190 16 O 4.869141 4.221331 3.014125 2.609058 3.634531 17 O 4.485201 3.744033 3.296991 3.801952 4.547265 18 H 4.922120 4.220411 2.784599 2.171307 3.450063 19 H 4.046759 2.700577 2.145526 3.457477 4.636533 6 7 8 9 10 6 C 0.000000 7 H 4.927468 0.000000 8 H 2.178155 5.555644 0.000000 9 H 3.437317 3.703821 2.493110 0.000000 10 C 4.225382 1.081828 4.591552 2.663001 0.000000 11 C 3.695767 2.684359 5.305337 4.633888 2.879509 12 H 2.135678 4.926187 4.304212 5.001497 4.635972 13 H 1.087399 6.008755 2.461759 4.306466 5.310862 14 H 4.053898 3.711667 5.924938 5.576925 3.946694 15 S 4.866058 2.586330 5.587288 4.177496 2.400000 16 O 4.623748 2.794632 5.881525 4.869879 2.914029 17 O 4.852504 3.655466 5.182023 3.945375 3.099789 18 H 4.609439 2.103916 6.004829 4.924765 2.694143 19 H 4.867570 1.796548 4.765851 2.448236 1.079969 11 12 13 14 15 11 C 0.000000 12 H 2.660418 0.000000 13 H 4.593190 2.496302 0.000000 14 H 1.084484 2.458956 4.775472 0.000000 15 S 3.047767 4.802294 5.829230 3.717073 0.000000 16 O 2.004965 3.940854 5.529281 2.405087 1.456516 17 O 4.099678 5.229915 5.712498 4.724254 1.422865 18 H 1.085318 3.710587 5.562935 1.815113 3.063742 19 H 3.957558 5.581248 5.926931 5.019817 2.894240 16 17 18 19 16 O 0.000000 17 O 2.625440 0.000000 18 H 2.155237 4.333229 0.000000 19 H 3.763532 3.274386 3.721790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558172 -1.105669 -0.265353 2 6 0 1.495334 -1.390804 0.525439 3 6 0 0.519607 -0.368799 0.888586 4 6 0 0.729222 0.978077 0.373756 5 6 0 1.868396 1.211774 -0.502182 6 6 0 2.751246 0.226212 -0.796184 7 1 0 -1.215727 0.012306 2.118832 8 1 0 3.292559 -1.866603 -0.528854 9 1 0 1.331864 -2.393217 0.918194 10 6 0 -0.623866 -0.706869 1.568522 11 6 0 -0.208285 1.963759 0.575240 12 1 0 1.989626 2.218666 -0.901931 13 1 0 3.614943 0.400081 -1.433547 14 1 0 -0.182027 2.900082 0.028691 15 16 0 -2.062641 -0.288601 -0.306306 16 8 0 -1.763305 1.134857 -0.381169 17 8 0 -1.817654 -1.352968 -1.218254 18 1 0 -0.901829 1.968207 1.410041 19 1 0 -0.818437 -1.723118 1.877898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520749 0.8066149 0.6937837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1141367465 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000998 -0.001634 0.000535 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499960257167E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9999 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 0.000206181 -0.000324464 -0.000008784 2 6 -0.000843301 -0.000001454 0.000642892 3 6 -0.000632434 0.001630155 -0.000246404 4 6 -0.000276208 -0.000443333 0.000709418 5 6 -0.000495851 -0.000466301 0.000169887 6 6 0.000077170 0.000384503 -0.000238026 7 1 0.000327766 0.000134423 0.000471394 8 1 -0.000006635 -0.000131651 0.000034711 9 1 -0.000182944 -0.000197741 -0.000050975 10 6 0.003311990 0.002353577 0.002498799 11 6 0.000552280 0.000556398 -0.000199263 12 1 -0.000071632 0.000043784 0.000012924 13 1 0.000005906 0.000123155 0.000056195 14 1 0.000017651 -0.000136598 0.000071415 15 16 -0.001551770 -0.002419700 -0.004956753 16 8 -0.000718775 -0.000766567 -0.000162816 17 8 -0.000416951 0.000099524 0.000056039 18 1 0.000385858 -0.000152162 0.000378462 19 1 0.000311699 -0.000285548 0.000760886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004956753 RMS 0.001067791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005578590 RMS 0.000706781 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.95D-05 DEPred=-7.07D-05 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 4.0363D+00 1.7475D-01 Trust test= 7.00D-01 RLast= 5.82D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00879 0.01235 0.01311 0.01690 0.01871 Eigenvalues --- 0.02078 0.02100 0.02114 0.02117 0.02127 Eigenvalues --- 0.02404 0.03592 0.04598 0.05368 0.06232 Eigenvalues --- 0.10473 0.11788 0.12303 0.14935 0.15987 Eigenvalues --- 0.15997 0.16001 0.16069 0.16385 0.20657 Eigenvalues --- 0.21991 0.22223 0.24354 0.24605 0.26298 Eigenvalues --- 0.31726 0.32661 0.32893 0.33101 0.34863 Eigenvalues --- 0.34874 0.34969 0.34998 0.36639 0.40118 Eigenvalues --- 0.41662 0.42525 0.44131 0.45685 0.47187 Eigenvalues --- 0.50554 0.59497 0.73731 0.942291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.16347311D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76891 0.23109 Iteration 1 RMS(Cart)= 0.00529959 RMS(Int)= 0.00003748 Iteration 2 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56076 -0.00027 -0.00030 0.00023 -0.00006 2.56070 R2 2.73388 0.00019 0.00000 0.00033 0.00033 2.73421 R3 2.05952 0.00009 -0.00017 0.00058 0.00041 2.05993 R4 2.75694 0.00110 -0.00023 0.00234 0.00212 2.75905 R5 2.05782 0.00015 -0.00012 0.00058 0.00046 2.05827 R6 2.75347 -0.00043 0.00101 -0.00227 -0.00126 2.75221 R7 2.59391 0.00183 0.00115 0.00130 0.00244 2.59635 R8 2.75122 0.00040 -0.00026 0.00124 0.00097 2.75219 R9 2.59869 0.00065 0.00044 -0.00105 -0.00061 2.59808 R10 2.56139 -0.00032 -0.00046 0.00055 0.00008 2.56147 R11 2.06000 0.00005 -0.00002 0.00009 0.00008 2.06008 R12 2.05489 0.00005 -0.00018 0.00058 0.00040 2.05529 R13 2.04436 -0.00001 0.00025 0.00009 0.00034 2.04470 R14 4.53534 -0.00558 0.00000 0.00000 0.00000 4.53534 R15 2.04085 0.00048 0.00029 0.00024 0.00053 2.04138 R16 2.04938 -0.00013 0.00021 -0.00074 -0.00053 2.04885 R17 3.78883 -0.00090 0.00000 0.00000 0.00000 3.78883 R18 2.05095 0.00014 0.00005 0.00036 0.00041 2.05137 R19 2.75242 -0.00076 -0.00096 0.00046 -0.00050 2.75192 R20 2.68883 0.00014 -0.00055 0.00151 0.00096 2.68979 A1 2.10891 -0.00010 0.00026 -0.00102 -0.00077 2.10814 A2 2.12080 -0.00005 -0.00002 0.00006 0.00004 2.12084 A3 2.05346 0.00015 -0.00024 0.00098 0.00074 2.05420 A4 2.12048 0.00017 -0.00018 0.00140 0.00122 2.12170 A5 2.11989 -0.00027 0.00040 -0.00204 -0.00164 2.11825 A6 2.04281 0.00010 -0.00022 0.00064 0.00042 2.04323 A7 2.05260 -0.00026 -0.00018 -0.00048 -0.00066 2.05194 A8 2.10356 0.00010 -0.00025 -0.00050 -0.00075 2.10281 A9 2.12061 0.00014 0.00036 0.00100 0.00136 2.12197 A10 2.06409 -0.00003 0.00008 -0.00047 -0.00039 2.06370 A11 2.10915 -0.00031 0.00037 -0.00049 -0.00011 2.10903 A12 2.10195 0.00033 -0.00084 0.00175 0.00092 2.10288 A13 2.12168 0.00027 -0.00023 0.00160 0.00137 2.12305 A14 2.04419 -0.00007 0.00000 -0.00050 -0.00049 2.04370 A15 2.11723 -0.00020 0.00024 -0.00112 -0.00088 2.11635 A16 2.09774 -0.00005 0.00017 -0.00070 -0.00053 2.09720 A17 2.05813 0.00013 -0.00012 0.00061 0.00049 2.05862 A18 2.12730 -0.00008 -0.00006 0.00010 0.00004 2.12734 A19 2.14600 0.00039 0.00091 0.00146 0.00235 2.14834 A20 2.12204 0.00001 0.00118 0.00051 0.00167 2.12371 A21 1.96196 -0.00006 0.00051 0.00224 0.00272 1.96468 A22 2.12763 -0.00019 0.00011 0.00013 0.00024 2.12787 A23 1.73405 -0.00028 -0.00119 0.00097 -0.00022 1.73383 A24 2.15470 0.00023 -0.00037 0.00176 0.00137 2.15607 A25 1.70653 0.00042 -0.00043 0.00265 0.00222 1.70875 A26 1.98185 0.00004 0.00031 -0.00096 -0.00065 1.98120 A27 1.44344 -0.00051 0.00150 -0.00835 -0.00685 1.43659 A28 2.29527 -0.00085 0.00091 -0.00473 -0.00382 2.29145 A29 2.13995 -0.00030 -0.00096 0.00000 -0.00096 2.13899 D1 -0.01654 -0.00004 -0.00154 0.00516 0.00362 -0.01292 D2 3.12523 0.00001 -0.00176 0.00940 0.00764 3.13288 D3 3.13100 -0.00001 -0.00065 0.00133 0.00068 3.13168 D4 -0.01041 0.00004 -0.00086 0.00556 0.00470 -0.00571 D5 0.00473 0.00000 0.00005 -0.00164 -0.00160 0.00314 D6 -3.13130 0.00005 0.00091 -0.00217 -0.00125 -3.13255 D7 3.14060 -0.00003 -0.00081 0.00205 0.00123 -3.14135 D8 0.00457 0.00003 0.00005 0.00152 0.00158 0.00615 D9 -0.00370 0.00004 0.00133 -0.00176 -0.00043 -0.00413 D10 3.01827 -0.00015 0.00071 -0.00149 -0.00077 3.01750 D11 3.13772 0.00000 0.00154 -0.00582 -0.00428 3.13344 D12 -0.12350 -0.00020 0.00092 -0.00554 -0.00463 -0.12813 D13 0.03421 -0.00002 0.00028 -0.00487 -0.00459 0.02962 D14 3.04081 -0.00003 -0.00293 0.00196 -0.00097 3.03984 D15 -2.98652 0.00018 0.00096 -0.00504 -0.00409 -2.99061 D16 0.02008 0.00018 -0.00226 0.00179 -0.00046 0.01962 D17 2.80364 0.00060 0.00535 -0.00322 0.00214 2.80578 D18 0.03295 -0.00052 -0.00405 -0.01783 -0.02189 0.01107 D19 -0.46231 0.00036 0.00467 -0.00304 0.00163 -0.46068 D20 3.05020 -0.00076 -0.00474 -0.01765 -0.02239 3.02780 D21 -0.04710 -0.00003 -0.00175 0.00845 0.00670 -0.04040 D22 3.10867 -0.00002 -0.00289 0.00962 0.00673 3.11540 D23 -3.05428 0.00003 0.00135 0.00182 0.00318 -3.05111 D24 0.10149 0.00003 0.00021 0.00299 0.00321 0.10469 D25 -2.90565 0.00029 0.00133 -0.00514 -0.00380 -2.90945 D26 -1.06760 0.00055 0.00003 -0.00117 -0.00114 -1.06874 D27 0.45774 -0.00022 0.00100 -0.01037 -0.00936 0.44837 D28 0.09803 0.00025 -0.00187 0.00167 -0.00020 0.09783 D29 1.93608 0.00051 -0.00318 0.00564 0.00246 1.93854 D30 -2.82177 -0.00025 -0.00220 -0.00356 -0.00576 -2.82753 D31 0.02775 0.00003 0.00162 -0.00530 -0.00368 0.02408 D32 -3.11962 -0.00002 0.00072 -0.00475 -0.00403 -3.12366 D33 -3.12861 0.00003 0.00281 -0.00651 -0.00370 -3.13231 D34 0.00720 -0.00003 0.00190 -0.00596 -0.00406 0.00314 D35 0.69109 0.00045 -0.00007 0.00540 0.00533 0.69641 D36 2.86000 0.00030 -0.00041 0.00658 0.00617 2.86618 D37 -1.45274 0.00026 0.00008 0.00461 0.00468 -1.44806 D38 -1.76913 0.00052 -0.00015 0.00573 0.00558 -1.76355 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.026859 0.001800 NO RMS Displacement 0.005304 0.001200 NO Predicted change in Energy=-3.083786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934343 -1.287180 0.462603 2 6 0 -1.731492 -1.802712 0.111079 3 6 0 -0.666384 -0.960528 -0.425535 4 6 0 -0.942892 0.461383 -0.576645 5 6 0 -2.243435 0.959611 -0.150671 6 6 0 -3.199964 0.129064 0.331565 7 1 0 1.314538 -1.012946 -1.294395 8 1 0 -3.732118 -1.918151 0.854619 9 1 0 -1.518644 -2.865997 0.213331 10 6 0 0.589318 -1.475921 -0.638304 11 6 0 0.046573 1.334726 -0.961907 12 1 0 -2.421317 2.030657 -0.248839 13 1 0 -4.178242 0.494499 0.635422 14 1 0 -0.072521 2.409092 -0.877929 15 16 0 1.586603 -0.227500 1.152469 16 8 0 1.319845 1.078233 0.565467 17 8 0 1.102625 -0.838471 2.343466 18 1 0 0.913955 1.039296 -1.543938 19 1 0 0.821512 -2.509620 -0.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355062 0.000000 3 C 2.457464 1.460029 0.000000 4 C 2.846645 2.494189 1.456407 0.000000 5 C 2.429307 2.821529 2.499915 1.456398 0.000000 6 C 1.446884 2.436551 2.859972 2.455535 1.355474 7 H 4.606000 3.446359 2.163728 2.790126 4.225903 8 H 1.090068 2.137448 3.457538 3.935795 3.392389 9 H 2.135182 1.089190 2.182959 3.467998 3.910639 10 C 3.696459 2.460595 1.373932 2.470752 3.767505 11 C 4.217757 3.762490 2.462558 1.374844 2.458241 12 H 3.431820 3.911537 3.472492 2.180784 1.090146 13 H 2.179801 3.396866 3.946629 3.455096 2.139568 14 H 4.863073 4.633532 3.451329 2.154505 2.709754 15 S 4.694442 3.817792 2.846643 3.140500 4.216229 16 O 4.868662 4.221015 3.013924 2.608621 3.636466 17 O 4.476169 3.734371 3.288109 3.794840 4.544220 18 H 4.924235 4.220720 2.783450 2.171985 3.452050 19 H 4.048809 2.703233 2.147911 3.458650 4.637459 6 7 8 9 10 6 C 0.000000 7 H 4.932410 0.000000 8 H 2.178960 5.559353 0.000000 9 H 3.436743 3.705936 2.491813 0.000000 10 C 4.227917 1.082010 4.593387 2.664789 0.000000 11 C 3.696849 2.688838 5.306551 4.634346 2.880803 12 H 2.135232 4.930854 4.304522 5.000564 4.638071 13 H 1.087612 6.013919 2.463322 4.306339 5.313621 14 H 4.054911 3.715875 5.926164 5.577516 3.948263 15 S 4.869521 2.584200 5.588901 4.181651 2.400000 16 O 4.624316 2.798597 5.880838 4.872163 2.916580 17 O 4.847281 3.648203 5.172728 3.939465 3.092051 18 H 4.611980 2.105810 6.007127 4.925124 2.692931 19 H 4.869384 1.798567 4.767481 2.452311 1.080250 11 12 13 14 15 11 C 0.000000 12 H 2.661441 0.000000 13 H 4.594181 2.495693 0.000000 14 H 1.084204 2.460856 4.776279 0.000000 15 S 3.046773 4.808987 5.832842 3.718443 0.000000 16 O 2.004965 3.945440 5.529430 2.406920 1.456251 17 O 4.094328 5.231645 5.708044 4.722819 1.423375 18 H 1.085537 3.712697 5.565688 1.814675 3.054150 19 H 3.957936 5.582287 5.928894 5.019565 2.879119 16 17 18 19 16 O 0.000000 17 O 2.623398 0.000000 18 H 2.148453 4.321286 0.000000 19 H 3.755895 3.247967 3.721569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557955 -1.105923 -0.266408 2 6 0 1.494807 -1.390537 0.524101 3 6 0 0.517805 -0.368486 0.888194 4 6 0 0.727708 0.978037 0.374445 5 6 0 1.871160 1.212897 -0.496448 6 6 0 2.753299 0.227445 -0.793137 7 1 0 -1.222250 0.007384 2.118091 8 1 0 3.291881 -1.867479 -0.530288 9 1 0 1.334233 -2.392789 0.919123 10 6 0 -0.626694 -0.709014 1.567789 11 6 0 -0.210151 1.963094 0.575138 12 1 0 1.996282 2.221602 -0.890500 13 1 0 3.617578 0.402510 -1.429747 14 1 0 -0.181705 2.900920 0.031840 15 16 0 -2.064448 -0.287684 -0.307136 16 8 0 -1.762780 1.134811 -0.385683 17 8 0 -1.809432 -1.353456 -1.215484 18 1 0 -0.911074 1.963849 1.404051 19 1 0 -0.831410 -1.728962 1.858888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6534643 0.8069459 0.6936611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1398670570 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000350 0.000584 -0.000115 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.502758822500E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9999 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 0.000259983 -0.000177730 -0.000197408 2 6 -0.000371524 0.000054827 0.000285935 3 6 0.000167682 0.000000405 -0.000147007 4 6 -0.000835313 -0.000385248 0.000175420 5 6 -0.000384977 -0.000371366 0.000182046 6 6 0.000285152 0.000364593 -0.000128906 7 1 -0.000145742 -0.000065814 0.000273693 8 1 0.000088770 -0.000011537 0.000006261 9 1 0.000022007 -0.000018741 0.000057806 10 6 0.002713993 0.003282794 0.003989791 11 6 0.000753747 0.000620501 -0.000143542 12 1 0.000001855 0.000058557 0.000062095 13 1 0.000098129 0.000049276 -0.000050856 14 1 -0.000006572 -0.000000532 0.000112158 15 16 -0.001971957 -0.002628666 -0.004392939 16 8 -0.000459592 -0.000454532 -0.000126321 17 8 -0.000136363 0.000138632 0.000033709 18 1 0.000106721 -0.000138394 0.000094944 19 1 -0.000185998 -0.000317026 -0.000086881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392939 RMS 0.001090397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280251 RMS 0.000601233 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.80D-05 DEPred=-3.08D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 4.0363D+00 1.2430D-01 Trust test= 9.08D-01 RLast= 4.14D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.01161 0.01604 0.01833 0.01874 Eigenvalues --- 0.02073 0.02100 0.02115 0.02118 0.02146 Eigenvalues --- 0.02369 0.03770 0.04545 0.05260 0.06209 Eigenvalues --- 0.10512 0.11823 0.12188 0.14906 0.15731 Eigenvalues --- 0.16000 0.16009 0.16040 0.16453 0.19104 Eigenvalues --- 0.21897 0.21999 0.24337 0.24917 0.26241 Eigenvalues --- 0.31648 0.32677 0.32866 0.32940 0.34859 Eigenvalues --- 0.34912 0.34980 0.35030 0.37328 0.40377 Eigenvalues --- 0.41811 0.42223 0.44149 0.45584 0.48069 Eigenvalues --- 0.48792 0.59139 0.73505 0.945191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.97993420D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91588 0.08174 0.00238 Iteration 1 RMS(Cart)= 0.00244583 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56070 -0.00034 0.00000 -0.00072 -0.00072 2.55998 R2 2.73421 0.00015 -0.00003 0.00039 0.00036 2.73457 R3 2.05993 -0.00006 -0.00004 0.00000 -0.00003 2.05990 R4 2.75905 0.00010 -0.00018 0.00087 0.00069 2.75975 R5 2.05827 0.00003 -0.00004 0.00020 0.00016 2.05843 R6 2.75221 -0.00005 0.00012 -0.00039 -0.00028 2.75193 R7 2.59635 0.00008 -0.00019 0.00018 -0.00001 2.59634 R8 2.75219 -0.00004 -0.00008 0.00025 0.00017 2.75236 R9 2.59808 0.00066 0.00006 0.00086 0.00092 2.59900 R10 2.56147 -0.00053 -0.00001 -0.00105 -0.00106 2.56041 R11 2.06008 0.00005 -0.00001 0.00014 0.00014 2.06021 R12 2.05529 -0.00009 -0.00004 -0.00008 -0.00012 2.05517 R13 2.04470 -0.00029 -0.00003 -0.00092 -0.00094 2.04376 R14 4.53534 -0.00528 0.00000 0.00000 0.00000 4.53534 R15 2.04138 0.00025 -0.00004 0.00063 0.00058 2.04196 R16 2.04885 0.00001 0.00005 -0.00026 -0.00021 2.04864 R17 3.78883 -0.00063 0.00000 0.00000 0.00000 3.78883 R18 2.05137 0.00007 -0.00003 0.00013 0.00010 2.05146 R19 2.75192 -0.00038 0.00003 -0.00068 -0.00064 2.75127 R20 2.68979 0.00002 -0.00009 0.00027 0.00019 2.68998 A1 2.10814 0.00007 0.00007 -0.00001 0.00006 2.10820 A2 2.12084 -0.00010 0.00000 -0.00043 -0.00044 2.12040 A3 2.05420 0.00003 -0.00006 0.00044 0.00037 2.05457 A4 2.12170 -0.00007 -0.00010 0.00025 0.00015 2.12185 A5 2.11825 0.00003 0.00014 -0.00041 -0.00027 2.11798 A6 2.04323 0.00004 -0.00004 0.00016 0.00012 2.04335 A7 2.05194 -0.00009 0.00005 -0.00054 -0.00049 2.05146 A8 2.10281 0.00002 0.00006 -0.00042 -0.00036 2.10245 A9 2.12197 0.00006 -0.00011 0.00087 0.00076 2.12273 A10 2.06370 0.00008 0.00003 0.00018 0.00022 2.06392 A11 2.10903 -0.00043 0.00001 -0.00137 -0.00136 2.10767 A12 2.10288 0.00033 -0.00009 0.00119 0.00110 2.10398 A13 2.12305 -0.00004 -0.00012 0.00027 0.00015 2.12320 A14 2.04370 0.00003 0.00004 -0.00002 0.00003 2.04373 A15 2.11635 0.00000 0.00008 -0.00024 -0.00017 2.11618 A16 2.09720 0.00004 0.00005 -0.00012 -0.00008 2.09713 A17 2.05862 0.00007 -0.00004 0.00058 0.00054 2.05916 A18 2.12734 -0.00011 0.00000 -0.00046 -0.00046 2.12688 A19 2.14834 0.00013 -0.00019 0.00094 0.00076 2.14910 A20 2.12371 -0.00029 -0.00013 -0.00168 -0.00180 2.12190 A21 1.96468 0.00012 -0.00022 0.00087 0.00065 1.96533 A22 2.12787 0.00001 -0.00002 0.00034 0.00032 2.12819 A23 1.73383 -0.00052 0.00001 -0.00138 -0.00137 1.73246 A24 2.15607 -0.00002 -0.00012 -0.00022 -0.00034 2.15573 A25 1.70875 0.00040 -0.00019 0.00016 -0.00003 1.70872 A26 1.98120 0.00007 0.00006 0.00081 0.00086 1.98206 A27 1.43659 -0.00011 0.00059 -0.00334 -0.00275 1.43384 A28 2.29145 -0.00052 0.00033 -0.00096 -0.00063 2.29081 A29 2.13899 -0.00026 0.00007 0.00214 0.00221 2.14120 D1 -0.01292 -0.00007 -0.00032 -0.00050 -0.00082 -0.01374 D2 3.13288 -0.00011 -0.00066 0.00035 -0.00031 3.13256 D3 3.13168 0.00002 -0.00006 0.00059 0.00053 3.13220 D4 -0.00571 -0.00002 -0.00040 0.00144 0.00103 -0.00468 D5 0.00314 0.00004 0.00013 0.00015 0.00029 0.00343 D6 -3.13255 0.00006 0.00011 0.00080 0.00092 -3.13164 D7 -3.14135 -0.00004 -0.00011 -0.00089 -0.00101 3.14083 D8 0.00615 -0.00002 -0.00013 -0.00025 -0.00038 0.00577 D9 -0.00413 0.00000 0.00005 0.00120 0.00125 -0.00288 D10 3.01750 -0.00011 0.00007 0.00042 0.00050 3.01799 D11 3.13344 0.00004 0.00038 0.00039 0.00076 3.13420 D12 -0.12813 -0.00007 0.00040 -0.00039 0.00001 -0.12811 D13 0.02962 0.00008 0.00039 -0.00154 -0.00115 0.02847 D14 3.03984 0.00001 0.00005 -0.00145 -0.00140 3.03844 D15 -2.99061 0.00019 0.00035 -0.00066 -0.00030 -2.99091 D16 0.01962 0.00012 0.00002 -0.00057 -0.00056 0.01906 D17 2.80578 0.00015 -0.00012 0.00720 0.00707 2.81285 D18 0.01107 0.00026 0.00180 0.00658 0.00838 0.01945 D19 -0.46068 0.00003 -0.00009 0.00629 0.00620 -0.45448 D20 3.02780 0.00013 0.00183 0.00567 0.00751 3.03531 D21 -0.04040 -0.00010 -0.00058 0.00126 0.00068 -0.03972 D22 3.11540 -0.00010 -0.00060 0.00027 -0.00033 3.11507 D23 -3.05111 0.00003 -0.00025 0.00137 0.00112 -3.04999 D24 0.10469 0.00003 -0.00027 0.00038 0.00012 0.10481 D25 -2.90945 0.00030 0.00033 0.00079 0.00112 -2.90833 D26 -1.06874 0.00044 0.00010 0.00015 0.00025 -1.06849 D27 0.44837 -0.00004 0.00080 -0.00481 -0.00401 0.44436 D28 0.09783 0.00021 0.00000 0.00080 0.00079 0.09862 D29 1.93854 0.00034 -0.00024 0.00016 -0.00008 1.93846 D30 -2.82753 -0.00013 0.00046 -0.00480 -0.00434 -2.83187 D31 0.02408 0.00004 0.00033 -0.00055 -0.00023 0.02385 D32 -3.12366 0.00003 0.00035 -0.00122 -0.00088 -3.12453 D33 -3.13231 0.00004 0.00034 0.00048 0.00082 -3.13149 D34 0.00314 0.00002 0.00036 -0.00019 0.00017 0.00331 D35 0.69641 0.00010 -0.00045 0.00140 0.00095 0.69736 D36 2.86618 0.00008 -0.00052 0.00142 0.00089 2.86707 D37 -1.44806 0.00011 -0.00039 0.00191 0.00152 -1.44654 D38 -1.76355 0.00007 -0.00047 -0.00135 -0.00182 -1.76538 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.012860 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-5.400780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933413 -1.287124 0.463280 2 6 0 -1.730676 -1.802041 0.111932 3 6 0 -0.666116 -0.959714 -0.426537 4 6 0 -0.943704 0.461824 -0.577755 5 6 0 -2.244546 0.959435 -0.151674 6 6 0 -3.199996 0.129056 0.331409 7 1 0 1.316656 -1.010239 -1.291306 8 1 0 -3.730026 -1.918485 0.856979 9 1 0 -1.517351 -2.865220 0.215201 10 6 0 0.589504 -1.475180 -0.639581 11 6 0 0.046665 1.334813 -0.963233 12 1 0 -2.422969 2.030474 -0.249732 13 1 0 -4.177922 0.494714 0.635906 14 1 0 -0.071170 2.409178 -0.878905 15 16 0 1.585190 -0.228713 1.153442 16 8 0 1.317892 1.076091 0.565469 17 8 0 1.101607 -0.837881 2.345642 18 1 0 0.915781 1.037639 -1.541875 19 1 0 0.818212 -2.511091 -0.434174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354681 0.000000 3 C 2.457561 1.460394 0.000000 4 C 2.846316 2.494008 1.456260 0.000000 5 C 2.428936 2.821223 2.500025 1.456486 0.000000 6 C 1.447073 2.436433 2.860149 2.455233 1.354911 7 H 4.606335 3.447065 2.163738 2.790224 4.226172 8 H 1.090050 2.136833 3.457485 3.935470 3.392117 9 H 2.134751 1.089276 2.183433 3.468007 3.910421 10 C 3.696296 2.460659 1.373926 2.471140 3.767923 11 C 4.217862 3.762284 2.461901 1.375331 2.459509 12 H 3.431530 3.911297 3.472610 2.180937 1.090218 13 H 2.180264 3.396859 3.946762 3.454595 2.138736 14 H 4.863800 4.633583 3.450802 2.155040 2.711860 15 S 4.691943 3.815111 2.845887 3.141526 4.216859 16 O 4.865061 4.217002 3.010792 2.607508 3.635775 17 O 4.475097 3.733751 3.290087 3.797207 4.545731 18 H 4.923562 4.219312 2.781330 2.172274 3.453468 19 H 4.047000 2.701446 2.147104 3.458783 4.637331 6 7 8 9 10 6 C 0.000000 7 H 4.932681 0.000000 8 H 2.179353 5.559590 0.000000 9 H 3.436639 3.707036 2.490807 0.000000 10 C 4.228085 1.081511 4.592880 2.664901 0.000000 11 C 3.697399 2.686964 5.306649 4.634127 2.880189 12 H 2.134687 4.931086 4.304357 5.000413 4.638597 13 H 1.087550 6.014102 2.464349 4.306366 5.313728 14 H 4.056276 3.713294 5.926989 5.577435 3.947405 15 S 4.868443 2.580636 5.585225 4.178184 2.400000 16 O 4.622009 2.792917 5.876558 4.867774 2.914048 17 O 4.847256 3.647375 5.169962 3.937998 3.095151 18 H 4.612412 2.101734 6.006388 4.923389 2.689768 19 H 4.868520 1.798799 4.764948 2.449888 1.080560 11 12 13 14 15 11 C 0.000000 12 H 2.663104 0.000000 13 H 4.594579 2.494549 0.000000 14 H 1.084093 2.463784 4.777577 0.000000 15 S 3.048276 4.810214 5.831351 3.719198 0.000000 16 O 2.004965 3.945813 5.526928 2.406830 1.455910 17 O 4.096604 5.233170 5.707227 4.724035 1.423474 18 H 1.085588 3.715186 5.566266 1.815137 3.052292 19 H 3.958051 5.582570 5.928009 5.019744 2.884099 16 17 18 19 16 O 0.000000 17 O 2.622801 0.000000 18 H 2.145709 4.320289 0.000000 19 H 3.757238 3.256889 3.718871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555595 -1.108323 -0.264981 2 6 0 1.492326 -1.390265 0.525669 3 6 0 0.517058 -0.365949 0.889512 4 6 0 0.729048 0.979187 0.373409 5 6 0 1.872919 1.211039 -0.497886 6 6 0 2.753037 0.224233 -0.793501 7 1 0 -1.225419 0.013467 2.114901 8 1 0 3.287449 -1.871917 -0.528657 9 1 0 1.330325 -2.392016 0.921613 10 6 0 -0.627504 -0.704372 1.570041 11 6 0 -0.208855 1.965107 0.572995 12 1 0 1.999284 2.218891 -0.893919 13 1 0 3.616906 0.397476 -1.431061 14 1 0 -0.181036 2.901856 0.028033 15 16 0 -2.063884 -0.287978 -0.307039 16 8 0 -1.760341 1.133693 -0.386966 17 8 0 -1.810514 -1.354376 -1.215267 18 1 0 -0.912020 1.964900 1.400075 19 1 0 -0.828247 -1.723470 1.867954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6527580 0.8071954 0.6939766 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1558032072 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000821 0.000051 0.000321 Ang= 0.10 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) = -0.503290611914E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9999 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 -0.000041527 -0.000014171 -0.000013968 2 6 0.000010807 -0.000094090 -0.000034986 3 6 0.000049841 -0.000212560 0.000001542 4 6 -0.000328557 0.000066756 -0.000022742 5 6 0.000163006 0.000083644 -0.000063360 6 6 -0.000085155 -0.000031306 0.000070513 7 1 -0.000041212 -0.000059505 0.000001868 8 1 0.000021653 0.000025486 -0.000005489 9 1 0.000058855 0.000019961 0.000050007 10 6 0.002301144 0.002978244 0.004042052 11 6 0.000310658 0.000239257 0.000223895 12 1 0.000043226 0.000052848 0.000018965 13 1 0.000018249 -0.000017956 -0.000034198 14 1 -0.000063090 -0.000000787 0.000028003 15 16 -0.001971676 -0.002803218 -0.004103472 16 8 -0.000309475 -0.000171592 -0.000043652 17 8 -0.000109404 0.000129750 -0.000088810 18 1 -0.000010846 -0.000069485 -0.000070469 19 1 -0.000016499 -0.000121277 0.000044301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103472 RMS 0.001023667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005186427 RMS 0.000573267 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.32D-06 DEPred=-5.40D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 4.0363D+00 5.2214D-02 Trust test= 9.85D-01 RLast= 1.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00897 0.01347 0.01636 0.01802 0.01855 Eigenvalues --- 0.02099 0.02103 0.02115 0.02121 0.02137 Eigenvalues --- 0.02790 0.03732 0.04577 0.05073 0.06201 Eigenvalues --- 0.10473 0.11703 0.11885 0.14051 0.15394 Eigenvalues --- 0.16000 0.16008 0.16045 0.16425 0.17645 Eigenvalues --- 0.21993 0.22027 0.24290 0.24970 0.26209 Eigenvalues --- 0.31582 0.32329 0.32719 0.32910 0.34838 Eigenvalues --- 0.34911 0.34983 0.35024 0.36924 0.39723 Eigenvalues --- 0.41887 0.42255 0.44098 0.45524 0.48995 Eigenvalues --- 0.50459 0.60157 0.71665 0.947681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.86397893D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99186 0.01906 -0.01784 0.00692 Iteration 1 RMS(Cart)= 0.00108703 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55998 0.00007 0.00000 0.00008 0.00008 2.56005 R2 2.73457 0.00008 0.00000 0.00008 0.00008 2.73465 R3 2.05990 -0.00003 0.00000 -0.00007 -0.00007 2.05983 R4 2.75975 -0.00003 0.00001 0.00003 0.00004 2.75978 R5 2.05843 0.00000 0.00000 0.00005 0.00005 2.05848 R6 2.75193 0.00015 0.00002 0.00014 0.00016 2.75209 R7 2.59634 0.00001 0.00006 -0.00010 -0.00004 2.59630 R8 2.75236 -0.00014 0.00000 -0.00031 -0.00031 2.75205 R9 2.59900 0.00006 0.00000 0.00057 0.00057 2.59957 R10 2.56041 0.00012 0.00000 0.00014 0.00013 2.56054 R11 2.06021 0.00004 0.00000 0.00016 0.00016 2.06037 R12 2.05517 -0.00003 0.00000 -0.00009 -0.00009 2.05509 R13 2.04376 -0.00005 0.00002 -0.00040 -0.00038 2.04338 R14 4.53534 -0.00519 0.00000 0.00000 0.00000 4.53534 R15 2.04196 0.00012 0.00001 0.00048 0.00049 2.04245 R16 2.04864 0.00001 0.00000 -0.00002 -0.00001 2.04862 R17 3.78883 -0.00041 0.00000 0.00000 0.00000 3.78883 R18 2.05146 0.00005 0.00001 0.00017 0.00018 2.05164 R19 2.75127 -0.00013 -0.00003 0.00023 0.00020 2.75147 R20 2.68998 -0.00009 -0.00001 0.00030 0.00029 2.69027 A1 2.10820 0.00003 0.00000 0.00008 0.00008 2.10828 A2 2.12040 -0.00001 0.00000 -0.00017 -0.00016 2.12024 A3 2.05457 -0.00002 0.00000 0.00008 0.00008 2.05465 A4 2.12185 -0.00006 0.00001 -0.00008 -0.00008 2.12177 A5 2.11798 0.00007 0.00000 0.00013 0.00013 2.11811 A6 2.04335 -0.00001 0.00000 -0.00005 -0.00005 2.04330 A7 2.05146 0.00000 -0.00001 -0.00010 -0.00011 2.05134 A8 2.10245 0.00001 -0.00001 -0.00043 -0.00045 2.10201 A9 2.12273 -0.00002 0.00002 0.00042 0.00044 2.12317 A10 2.06392 0.00009 0.00000 0.00024 0.00024 2.06415 A11 2.10767 -0.00015 0.00002 -0.00004 -0.00002 2.10766 A12 2.10398 0.00005 -0.00002 -0.00032 -0.00035 2.10363 A13 2.12320 -0.00007 0.00001 -0.00012 -0.00012 2.12308 A14 2.04373 0.00000 -0.00001 -0.00007 -0.00007 2.04365 A15 2.11618 0.00008 0.00000 0.00020 0.00020 2.11638 A16 2.09713 0.00001 0.00000 -0.00002 -0.00002 2.09711 A17 2.05916 -0.00001 0.00000 0.00017 0.00017 2.05933 A18 2.12688 0.00000 0.00000 -0.00015 -0.00015 2.12673 A19 2.14910 0.00005 0.00005 0.00035 0.00039 2.14949 A20 2.12190 -0.00008 0.00007 -0.00091 -0.00085 2.12106 A21 1.96533 0.00002 0.00004 0.00026 0.00029 1.96563 A22 2.12819 -0.00005 0.00000 -0.00049 -0.00048 2.12771 A23 1.73246 -0.00051 -0.00003 0.00039 0.00037 1.73282 A24 2.15573 0.00001 0.00001 -0.00016 -0.00016 2.15557 A25 1.70872 0.00043 0.00001 -0.00021 -0.00020 1.70853 A26 1.98206 0.00005 0.00000 0.00065 0.00064 1.98271 A27 1.43384 0.00002 -0.00001 -0.00012 -0.00013 1.43371 A28 2.29081 -0.00040 -0.00001 -0.00175 -0.00176 2.28905 A29 2.14120 -0.00048 -0.00006 0.00087 0.00081 2.14201 D1 -0.01374 -0.00004 0.00000 -0.00104 -0.00104 -0.01477 D2 3.13256 -0.00009 0.00003 -0.00176 -0.00173 3.13083 D3 3.13220 0.00001 -0.00002 0.00008 0.00006 3.13227 D4 -0.00468 -0.00004 0.00002 -0.00064 -0.00063 -0.00531 D5 0.00343 0.00002 -0.00002 0.00002 0.00000 0.00342 D6 -3.13164 0.00003 0.00001 0.00031 0.00031 -3.13132 D7 3.14083 -0.00003 0.00000 -0.00106 -0.00107 3.13976 D8 0.00577 -0.00002 0.00002 -0.00077 -0.00075 0.00502 D9 -0.00288 0.00000 0.00003 0.00131 0.00133 -0.00155 D10 3.01799 -0.00011 0.00001 0.00024 0.00025 3.01824 D11 3.13420 0.00005 -0.00001 0.00200 0.00200 3.13620 D12 -0.12811 -0.00006 -0.00002 0.00093 0.00091 -0.12720 D13 0.02847 0.00007 -0.00003 -0.00059 -0.00062 0.02785 D14 3.03844 -0.00003 -0.00009 -0.00168 -0.00177 3.03668 D15 -2.99091 0.00017 -0.00001 0.00056 0.00055 -2.99037 D16 0.01906 0.00007 -0.00007 -0.00053 -0.00060 0.01846 D17 2.81285 0.00001 0.00013 -0.00132 -0.00119 2.81166 D18 0.01945 0.00005 -0.00043 -0.00023 -0.00066 0.01879 D19 -0.45448 -0.00010 0.00011 -0.00247 -0.00236 -0.45684 D20 3.03531 -0.00006 -0.00045 -0.00138 -0.00183 3.03348 D21 -0.03972 -0.00009 0.00002 -0.00039 -0.00037 -0.04009 D22 3.11507 -0.00007 -0.00001 -0.00088 -0.00089 3.11418 D23 -3.04999 0.00002 0.00007 0.00068 0.00075 -3.04924 D24 0.10481 0.00004 0.00004 0.00019 0.00023 0.10504 D25 -2.90833 0.00023 -0.00001 0.00134 0.00133 -2.90700 D26 -1.06849 0.00040 -0.00001 0.00119 0.00118 -1.06731 D27 0.44436 0.00009 -0.00004 0.00128 0.00124 0.44561 D28 0.09862 0.00013 -0.00006 0.00027 0.00020 0.09882 D29 1.93846 0.00030 -0.00007 0.00012 0.00005 1.93851 D30 -2.83187 -0.00001 -0.00009 0.00021 0.00012 -2.83176 D31 0.02385 0.00004 0.00001 0.00070 0.00071 0.02456 D32 -3.12453 0.00004 -0.00002 0.00040 0.00038 -3.12415 D33 -3.13149 0.00003 0.00004 0.00121 0.00125 -3.13024 D34 0.00331 0.00002 0.00001 0.00091 0.00092 0.00423 D35 0.69736 0.00015 0.00005 0.00039 0.00043 0.69780 D36 2.86707 0.00008 0.00005 -0.00008 -0.00003 2.86704 D37 -1.44654 0.00010 0.00004 0.00059 0.00063 -1.44591 D38 -1.76538 0.00016 0.00007 0.00125 0.00132 -1.76406 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.003719 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.266245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933370 -1.287152 0.462881 2 6 0 -1.730347 -1.801924 0.112144 3 6 0 -0.666212 -0.959610 -0.427239 4 6 0 -0.944143 0.461953 -0.578384 5 6 0 -2.244785 0.959539 -0.152222 6 6 0 -3.200284 0.128971 0.330639 7 1 0 1.316301 -1.011936 -1.292583 8 1 0 -3.729551 -1.918549 0.857295 9 1 0 -1.516180 -2.864787 0.217169 10 6 0 0.589402 -1.475251 -0.639750 11 6 0 0.046539 1.335537 -0.962786 12 1 0 -2.422846 2.030788 -0.249564 13 1 0 -4.178242 0.494624 0.634881 14 1 0 -0.071722 2.409731 -0.876988 15 16 0 1.586616 -0.229355 1.152820 16 8 0 1.317897 1.075618 0.565604 17 8 0 1.101292 -0.838285 2.344620 18 1 0 0.915762 1.038802 -1.541671 19 1 0 0.817490 -2.511177 -0.432379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354722 0.000000 3 C 2.457560 1.460414 0.000000 4 C 2.846160 2.494010 1.456342 0.000000 5 C 2.429017 2.821385 2.500132 1.456323 0.000000 6 C 1.447113 2.436557 2.860229 2.455071 1.354982 7 H 4.606202 3.446651 2.163774 2.791422 4.227112 8 H 1.090013 2.136743 3.457403 3.935284 3.392204 9 H 2.134885 1.089301 2.183439 3.468044 3.910599 10 C 3.696092 2.460344 1.373905 2.471495 3.768091 11 C 4.217924 3.762507 2.462219 1.375632 2.459381 12 H 3.431755 3.911531 3.472724 2.180809 1.090301 13 H 2.180370 3.396995 3.946802 3.454341 2.138675 14 H 4.863252 4.633298 3.450819 2.155022 2.711189 15 S 4.693103 3.815523 2.846944 3.143201 4.218559 16 O 4.864823 4.216356 3.010743 2.608086 3.636131 17 O 4.474474 3.732389 3.289680 3.797153 4.545616 18 H 4.923831 4.219801 2.781771 2.172538 3.453391 19 H 4.045822 2.700188 2.146802 3.458926 4.637013 6 7 8 9 10 6 C 0.000000 7 H 4.933159 0.000000 8 H 2.179410 5.559186 0.000000 9 H 3.436811 3.706125 2.490811 0.000000 10 C 4.228109 1.081312 4.592495 2.664319 0.000000 11 C 3.697379 2.689180 5.306659 4.634340 2.880900 12 H 2.134937 4.932269 4.304635 5.000654 4.638771 13 H 1.087505 6.014552 2.464587 4.306587 5.313710 14 H 4.055629 3.715795 5.926336 5.577112 3.947968 15 S 4.870194 2.581763 5.585905 4.177114 2.400000 16 O 4.622262 2.794770 5.875955 4.866229 2.913849 17 O 4.847191 3.647689 5.168767 3.934961 3.094224 18 H 4.612502 2.104282 6.006654 4.924009 2.690806 19 H 4.867760 1.799024 4.763407 2.448054 1.080818 11 12 13 14 15 11 C 0.000000 12 H 2.662691 0.000000 13 H 4.594393 2.494687 0.000000 14 H 1.084085 2.462730 4.776702 0.000000 15 S 3.049018 4.811519 5.833180 3.719541 0.000000 16 O 2.004965 3.945885 5.527196 2.406651 1.456018 17 O 4.095966 5.232678 5.707305 4.722746 1.423630 18 H 1.085683 3.714819 5.566182 1.815592 3.052630 19 H 3.958902 5.582351 5.927159 5.020329 2.882902 16 17 18 19 16 O 0.000000 17 O 2.621992 0.000000 18 H 2.145617 4.319853 0.000000 19 H 3.756524 3.254357 3.720555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555483 -1.108761 -0.265011 2 6 0 1.491617 -1.390816 0.524866 3 6 0 0.517170 -0.366022 0.889641 4 6 0 0.729884 0.979215 0.373868 5 6 0 1.873719 1.211024 -0.497213 6 6 0 2.753736 0.224015 -0.792779 7 1 0 -1.224884 0.012015 2.116120 8 1 0 3.286608 -1.872765 -0.529366 9 1 0 1.328095 -2.393077 0.918959 10 6 0 -0.627666 -0.704768 1.569505 11 6 0 -0.208373 1.965405 0.572534 12 1 0 1.999869 2.218881 -0.893529 13 1 0 3.617819 0.397355 -1.429945 14 1 0 -0.180137 2.901548 0.026568 15 16 0 -2.065045 -0.287663 -0.306651 16 8 0 -1.759924 1.133750 -0.387114 17 8 0 -1.810054 -1.353493 -1.215336 18 1 0 -0.911728 1.965601 1.399576 19 1 0 -0.828522 -1.724768 1.865182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6530092 0.8070719 0.6937989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1503356846 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000023 0.000103 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503448005514E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 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 0.000003474 0.000025895 0.000024075 2 6 -0.000016695 -0.000038091 -0.000027970 3 6 -0.000032608 -0.000064887 0.000086479 4 6 0.000026349 0.000114041 -0.000072928 5 6 0.000068608 0.000063085 -0.000014168 6 6 -0.000033769 -0.000033241 0.000022631 7 1 0.000005149 -0.000003498 -0.000002550 8 1 -0.000008171 0.000022781 -0.000016820 9 1 0.000025596 0.000028173 0.000015145 10 6 0.002362052 0.002830999 0.004112489 11 6 0.000187317 -0.000016282 0.000303000 12 1 0.000014312 0.000002440 0.000005530 13 1 -0.000000501 -0.000028283 -0.000020909 14 1 -0.000032047 0.000000271 -0.000002180 15 16 -0.002170601 -0.002826457 -0.004118108 16 8 -0.000283006 -0.000119381 -0.000115468 17 8 -0.000047021 0.000111930 -0.000109876 18 1 -0.000064917 -0.000036724 -0.000036309 19 1 -0.000003522 -0.000032770 -0.000032063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118108 RMS 0.001030147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284352 RMS 0.000581262 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.57D-06 DEPred=-1.27D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-03 DXNew= 4.0363D+00 2.0551D-02 Trust test= 1.24D+00 RLast= 6.85D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.01339 0.01570 0.01816 0.01861 Eigenvalues --- 0.02079 0.02100 0.02115 0.02120 0.02189 Eigenvalues --- 0.02911 0.03707 0.04596 0.05292 0.05950 Eigenvalues --- 0.09990 0.10632 0.11890 0.14009 0.15236 Eigenvalues --- 0.16000 0.16000 0.16068 0.16265 0.17007 Eigenvalues --- 0.21991 0.22033 0.23901 0.24537 0.25008 Eigenvalues --- 0.31642 0.32274 0.32720 0.32947 0.34835 Eigenvalues --- 0.34900 0.34992 0.34995 0.36692 0.40499 Eigenvalues --- 0.42250 0.43572 0.45172 0.45492 0.48684 Eigenvalues --- 0.50723 0.58491 0.71984 0.937121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.32673578D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32560 -0.27481 -0.06362 0.00303 0.00981 Iteration 1 RMS(Cart)= 0.00086511 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56005 0.00003 -0.00002 0.00011 0.00009 2.56014 R2 2.73465 0.00000 0.00004 -0.00006 -0.00003 2.73462 R3 2.05983 -0.00001 -0.00004 -0.00003 -0.00006 2.05976 R4 2.75978 -0.00002 0.00001 0.00003 0.00004 2.75983 R5 2.05848 -0.00002 0.00001 -0.00004 -0.00002 2.05845 R6 2.75209 0.00003 0.00010 0.00002 0.00011 2.75220 R7 2.59630 0.00011 0.00000 0.00046 0.00046 2.59676 R8 2.75205 -0.00005 -0.00012 -0.00007 -0.00019 2.75186 R9 2.59957 -0.00021 0.00026 -0.00029 -0.00003 2.59954 R10 2.56054 0.00005 -0.00003 0.00017 0.00014 2.56068 R11 2.06037 0.00000 0.00006 0.00002 0.00008 2.06045 R12 2.05509 -0.00001 -0.00005 -0.00003 -0.00008 2.05501 R13 2.04338 0.00000 -0.00016 -0.00002 -0.00019 2.04320 R14 4.53534 -0.00528 0.00000 0.00000 0.00000 4.53534 R15 2.04245 0.00002 0.00019 0.00013 0.00033 2.04278 R16 2.04862 0.00000 0.00000 0.00001 0.00001 2.04863 R17 3.78883 -0.00048 0.00000 0.00000 0.00000 3.78883 R18 2.05164 -0.00002 0.00006 -0.00004 0.00002 2.05167 R19 2.75147 -0.00014 0.00000 0.00010 0.00010 2.75158 R20 2.69027 -0.00012 0.00007 0.00015 0.00022 2.69049 A1 2.10828 0.00003 0.00005 0.00007 0.00012 2.10841 A2 2.12024 0.00001 -0.00008 0.00006 -0.00001 2.12023 A3 2.05465 -0.00004 0.00003 -0.00013 -0.00011 2.05454 A4 2.12177 -0.00003 -0.00004 -0.00005 -0.00009 2.12168 A5 2.11811 0.00004 0.00007 0.00010 0.00016 2.11827 A6 2.04330 -0.00001 -0.00002 -0.00005 -0.00007 2.04323 A7 2.05134 -0.00001 -0.00006 -0.00007 -0.00013 2.05121 A8 2.10201 0.00008 -0.00016 0.00016 0.00000 2.10201 A9 2.12317 -0.00008 0.00018 0.00003 0.00021 2.12337 A10 2.06415 0.00006 0.00010 0.00016 0.00026 2.06441 A11 2.10766 -0.00017 -0.00006 -0.00013 -0.00019 2.10747 A12 2.10363 0.00011 -0.00010 -0.00003 -0.00013 2.10350 A13 2.12308 -0.00005 -0.00006 -0.00012 -0.00017 2.12291 A14 2.04365 0.00001 -0.00002 0.00004 0.00002 2.04367 A15 2.11638 0.00004 0.00008 0.00008 0.00015 2.11653 A16 2.09711 0.00001 0.00000 -0.00001 0.00000 2.09710 A17 2.05933 -0.00003 0.00007 -0.00009 -0.00002 2.05931 A18 2.12673 0.00002 -0.00007 0.00010 0.00002 2.12675 A19 2.14949 0.00000 0.00017 -0.00002 0.00016 2.14965 A20 2.12106 0.00000 -0.00034 -0.00005 -0.00039 2.12067 A21 1.96563 -0.00001 0.00012 -0.00004 0.00008 1.96570 A22 2.12771 0.00001 -0.00014 -0.00002 -0.00016 2.12755 A23 1.73282 -0.00051 0.00000 -0.00009 -0.00009 1.73273 A24 2.15557 -0.00002 -0.00010 -0.00036 -0.00046 2.15511 A25 1.70853 0.00039 -0.00011 0.00032 0.00021 1.70874 A26 1.98271 0.00003 0.00027 0.00028 0.00055 1.98326 A27 1.43371 0.00006 -0.00003 0.00032 0.00029 1.43401 A28 2.28905 -0.00026 -0.00052 -0.00140 -0.00192 2.28713 A29 2.14201 -0.00054 0.00035 0.00017 0.00052 2.14254 D1 -0.01477 -0.00002 -0.00049 0.00014 -0.00035 -0.01513 D2 3.13083 -0.00005 -0.00075 0.00001 -0.00074 3.13009 D3 3.13227 0.00000 0.00001 -0.00046 -0.00045 3.13182 D4 -0.00531 -0.00003 -0.00025 -0.00059 -0.00084 -0.00615 D5 0.00342 0.00001 0.00004 -0.00042 -0.00039 0.00304 D6 -3.13132 0.00001 0.00020 -0.00072 -0.00051 -3.13184 D7 3.13976 0.00000 -0.00045 0.00016 -0.00029 3.13947 D8 0.00502 -0.00001 -0.00028 -0.00014 -0.00042 0.00460 D9 -0.00155 -0.00002 0.00056 0.00004 0.00060 -0.00094 D10 3.01824 -0.00008 0.00015 0.00118 0.00133 3.01957 D11 3.13620 0.00001 0.00081 0.00017 0.00098 3.13717 D12 -0.12720 -0.00005 0.00040 0.00131 0.00170 -0.12550 D13 0.02785 0.00006 -0.00019 0.00004 -0.00015 0.02770 D14 3.03668 0.00001 -0.00076 0.00008 -0.00067 3.03600 D15 -2.99037 0.00011 0.00026 -0.00112 -0.00086 -2.99123 D16 0.01846 0.00006 -0.00031 -0.00108 -0.00139 0.01706 D17 2.81166 0.00003 0.00017 -0.00002 0.00015 2.81181 D18 0.01879 0.00006 0.00032 0.00037 0.00070 0.01949 D19 -0.45684 -0.00003 -0.00028 0.00116 0.00088 -0.45596 D20 3.03348 0.00000 -0.00013 0.00156 0.00143 3.03491 D21 -0.04009 -0.00007 -0.00025 -0.00033 -0.00057 -0.04067 D22 3.11418 -0.00004 -0.00052 0.00017 -0.00035 3.11384 D23 -3.04924 0.00000 0.00032 -0.00036 -0.00004 -3.04928 D24 0.10504 0.00003 0.00005 0.00014 0.00019 0.10522 D25 -2.90700 0.00018 0.00060 0.00010 0.00069 -2.90631 D26 -1.06731 0.00032 0.00041 0.00042 0.00083 -1.06648 D27 0.44561 0.00006 0.00036 0.00070 0.00106 0.44667 D28 0.09882 0.00012 0.00003 0.00015 0.00018 0.09901 D29 1.93851 0.00026 -0.00015 0.00047 0.00032 1.93883 D30 -2.83176 0.00000 -0.00020 0.00075 0.00055 -2.83120 D31 0.02456 0.00004 0.00033 0.00051 0.00085 0.02540 D32 -3.12415 0.00004 0.00016 0.00082 0.00098 -3.12317 D33 -3.13024 0.00000 0.00061 -0.00001 0.00061 -3.12964 D34 0.00423 0.00001 0.00044 0.00030 0.00074 0.00497 D35 0.69780 0.00008 0.00012 0.00034 0.00046 0.69826 D36 2.86704 0.00006 -0.00006 0.00038 0.00032 2.86737 D37 -1.44591 0.00006 0.00023 0.00067 0.00089 -1.44502 D38 -1.76406 0.00010 0.00026 0.00122 0.00148 -1.76258 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003749 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-5.810368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933104 -1.286989 0.463161 2 6 0 -1.729842 -1.801720 0.113003 3 6 0 -0.665915 -0.959412 -0.426859 4 6 0 -0.944253 0.462100 -0.578316 5 6 0 -2.244807 0.959746 -0.152296 6 6 0 -3.200401 0.128986 0.330255 7 1 0 1.316369 -1.011992 -1.293282 8 1 0 -3.729283 -1.918357 0.857534 9 1 0 -1.515117 -2.864346 0.219153 10 6 0 0.589721 -1.475265 -0.640303 11 6 0 0.046468 1.335751 -0.962409 12 1 0 -2.422815 2.031043 -0.249666 13 1 0 -4.178688 0.494365 0.633610 14 1 0 -0.071906 2.409905 -0.876197 15 16 0 1.587242 -0.230131 1.152626 16 8 0 1.317785 1.074955 0.565866 17 8 0 1.099524 -0.838205 2.344024 18 1 0 0.915366 1.038751 -1.541669 19 1 0 0.817273 -2.511651 -0.433748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354769 0.000000 3 C 2.457558 1.460437 0.000000 4 C 2.845965 2.493984 1.456402 0.000000 5 C 2.429065 2.821572 2.500290 1.456223 0.000000 6 C 1.447100 2.436672 2.860323 2.454927 1.355055 7 H 4.606380 3.446840 2.164001 2.791869 4.227478 8 H 1.089980 2.136749 3.457379 3.935052 3.392182 9 H 2.135013 1.089287 2.183403 3.468008 3.910767 10 C 3.696401 2.460572 1.374149 2.471903 3.768551 11 C 4.217685 3.762382 2.462129 1.375617 2.459189 12 H 3.431888 3.911754 3.472883 2.180765 1.090342 13 H 2.180311 3.397041 3.946852 3.454183 2.138720 14 H 4.862855 4.633040 3.450659 2.154917 2.710811 15 S 4.693170 3.814938 2.846636 3.143853 4.219387 16 O 4.864091 4.215255 3.009853 2.607980 3.636082 17 O 4.472263 3.729762 3.287743 3.795773 4.544094 18 H 4.923325 4.219401 2.781349 2.172270 3.453013 19 H 4.045933 2.700136 2.146938 3.459346 4.637472 6 7 8 9 10 6 C 0.000000 7 H 4.933448 0.000000 8 H 2.179301 5.559327 0.000000 9 H 3.436941 3.706209 2.490976 0.000000 10 C 4.228549 1.081212 4.592782 2.664311 0.000000 11 C 3.697218 2.689614 5.306384 4.634161 2.881091 12 H 2.135128 4.932615 4.304708 5.000854 4.639199 13 H 1.087462 6.014788 2.464413 4.306661 5.314135 14 H 4.055317 3.716268 5.925882 5.576771 3.948157 15 S 4.871014 2.582082 5.585931 4.175535 2.400000 16 O 4.622161 2.794956 5.875192 4.864528 2.913510 17 O 4.845624 3.647906 5.166600 3.931497 3.093857 18 H 4.612083 2.104292 6.006116 4.923606 2.690498 19 H 4.868097 1.799131 4.763464 2.447594 1.080991 11 12 13 14 15 11 C 0.000000 12 H 2.662478 0.000000 13 H 4.594253 2.494925 0.000000 14 H 1.084090 2.462285 4.776450 0.000000 15 S 3.049482 4.812472 5.834400 3.720039 0.000000 16 O 2.004965 3.946046 5.527467 2.406840 1.456072 17 O 4.094815 5.231318 5.706206 4.721472 1.423746 18 H 1.085696 3.714481 5.565751 1.815936 3.052982 19 H 3.959309 5.582842 5.927480 5.020769 2.883534 16 17 18 19 16 O 0.000000 17 O 2.621005 0.000000 18 H 2.145915 4.319200 0.000000 19 H 3.756792 3.255165 3.720546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555029 -1.109077 -0.264696 2 6 0 1.490557 -1.391143 0.524440 3 6 0 0.516508 -0.365989 0.889359 4 6 0 0.730059 0.979284 0.373856 5 6 0 1.874093 1.211009 -0.496819 6 6 0 2.754178 0.223798 -0.791842 7 1 0 -1.225311 0.012562 2.116415 8 1 0 3.286087 -1.873167 -0.528850 9 1 0 1.325954 -2.393612 0.917517 10 6 0 -0.628365 -0.704337 1.569852 11 6 0 -0.208180 1.965575 0.572003 12 1 0 2.000473 2.218904 -0.893080 13 1 0 3.618980 0.397097 -1.427969 14 1 0 -0.179616 2.901504 0.025677 15 16 0 -2.065531 -0.287792 -0.306592 16 8 0 -1.759520 1.133455 -0.387582 17 8 0 -1.808139 -1.352796 -1.215750 18 1 0 -0.911326 1.965794 1.399239 19 1 0 -0.828750 -1.724400 1.866264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6531725 0.8071975 0.6938924 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1604111203 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000110 0.000047 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) = -0.503509483286E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 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 0.000038023 0.000011694 -0.000006702 2 6 0.000007841 0.000024333 -0.000016258 3 6 0.000082635 -0.000126892 -0.000021880 4 6 0.000108546 0.000017805 0.000020100 5 6 -0.000035749 0.000008405 0.000007817 6 6 0.000023516 0.000006185 -0.000019192 7 1 0.000011372 0.000011340 -0.000020053 8 1 -0.000014089 0.000006537 0.000000618 9 1 0.000003612 0.000022588 0.000002119 10 6 0.002130843 0.002845123 0.004223213 11 6 0.000226065 -0.000034146 0.000275622 12 1 0.000002717 -0.000026907 0.000008675 13 1 -0.000008421 -0.000014758 0.000003072 14 1 -0.000002177 -0.000000884 -0.000014882 15 16 -0.002295648 -0.002862391 -0.004098806 16 8 -0.000239645 -0.000026158 -0.000201264 17 8 0.000002540 0.000065886 -0.000098487 18 1 -0.000040535 0.000005045 -0.000018363 19 1 -0.000001446 0.000067194 -0.000025349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223213 RMS 0.001034712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005325303 RMS 0.000584805 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -6.15D-07 DEPred=-5.81D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.43D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00907 0.01284 0.01594 0.01808 0.01876 Eigenvalues --- 0.02065 0.02101 0.02116 0.02123 0.02189 Eigenvalues --- 0.02966 0.03575 0.04555 0.05389 0.05793 Eigenvalues --- 0.10009 0.10629 0.11882 0.14092 0.15168 Eigenvalues --- 0.15953 0.16001 0.16049 0.16177 0.16871 Eigenvalues --- 0.21981 0.22082 0.22954 0.24433 0.25346 Eigenvalues --- 0.31828 0.32397 0.32801 0.32962 0.34881 Eigenvalues --- 0.34901 0.34985 0.35005 0.36677 0.40432 Eigenvalues --- 0.42535 0.44516 0.45170 0.47693 0.50112 Eigenvalues --- 0.50627 0.54452 0.71530 0.922341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.08337849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04299 0.04631 -0.12313 0.01992 0.01393 Iteration 1 RMS(Cart)= 0.00042744 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56014 -0.00002 0.00004 -0.00010 -0.00006 2.56008 R2 2.73462 -0.00001 -0.00001 -0.00005 -0.00006 2.73456 R3 2.05976 0.00001 -0.00001 0.00001 0.00000 2.05976 R4 2.75983 -0.00006 -0.00005 -0.00004 -0.00009 2.75973 R5 2.05845 -0.00002 -0.00001 -0.00005 -0.00006 2.05840 R6 2.75220 -0.00006 0.00005 0.00005 0.00010 2.75230 R7 2.59676 -0.00016 -0.00002 -0.00031 -0.00033 2.59644 R8 2.75186 0.00001 -0.00005 0.00009 0.00003 2.75190 R9 2.59954 -0.00011 0.00003 0.00004 0.00007 2.59961 R10 2.56068 -0.00002 0.00005 -0.00011 -0.00006 2.56063 R11 2.06045 -0.00003 0.00001 -0.00006 -0.00005 2.06040 R12 2.05501 0.00000 -0.00001 0.00000 -0.00001 2.05499 R13 2.04320 0.00002 -0.00001 0.00006 0.00004 2.04324 R14 4.53534 -0.00533 0.00000 0.00000 0.00000 4.53534 R15 2.04278 -0.00007 0.00003 -0.00014 -0.00010 2.04267 R16 2.04863 0.00000 0.00001 0.00000 0.00001 2.04865 R17 3.78883 -0.00052 0.00000 0.00000 0.00000 3.78883 R18 2.05167 -0.00002 0.00001 -0.00004 -0.00003 2.05163 R19 2.75158 -0.00007 0.00005 -0.00014 -0.00009 2.75148 R20 2.69049 -0.00011 0.00002 -0.00004 -0.00003 2.69046 A1 2.10841 0.00001 0.00002 0.00002 0.00004 2.10845 A2 2.12023 0.00001 0.00000 0.00006 0.00006 2.12029 A3 2.05454 -0.00002 -0.00002 -0.00008 -0.00010 2.05443 A4 2.12168 -0.00002 -0.00003 0.00002 -0.00002 2.12167 A5 2.11827 0.00002 0.00005 0.00001 0.00006 2.11833 A6 2.04323 0.00000 -0.00002 -0.00003 -0.00005 2.04318 A7 2.05121 0.00003 0.00001 0.00001 0.00002 2.05123 A8 2.10201 0.00009 -0.00002 0.00002 0.00000 2.10201 A9 2.12337 -0.00013 0.00000 -0.00004 -0.00004 2.12334 A10 2.06441 0.00000 0.00003 -0.00008 -0.00005 2.06436 A11 2.10747 -0.00017 0.00004 0.00015 0.00018 2.10765 A12 2.10350 0.00016 -0.00009 -0.00002 -0.00011 2.10339 A13 2.12291 -0.00003 -0.00004 0.00003 -0.00001 2.12290 A14 2.04367 0.00002 0.00000 0.00003 0.00003 2.04370 A15 2.11653 0.00001 0.00004 -0.00006 -0.00002 2.11651 A16 2.09710 0.00000 0.00001 0.00000 0.00001 2.09711 A17 2.05931 -0.00002 -0.00001 -0.00008 -0.00010 2.05921 A18 2.12675 0.00002 0.00000 0.00008 0.00009 2.12684 A19 2.14965 -0.00002 -0.00002 -0.00006 -0.00008 2.14957 A20 2.12067 0.00002 -0.00005 0.00015 0.00010 2.12077 A21 1.96570 -0.00001 -0.00003 -0.00001 -0.00004 1.96567 A22 2.12755 0.00003 -0.00006 0.00005 -0.00001 2.12753 A23 1.73273 -0.00047 0.00008 -0.00019 -0.00011 1.73262 A24 2.15511 0.00000 -0.00004 -0.00008 -0.00013 2.15498 A25 1.70874 0.00037 -0.00004 0.00025 0.00021 1.70895 A26 1.98326 -0.00001 0.00006 0.00000 0.00006 1.98332 A27 1.43401 0.00004 0.00019 0.00013 0.00032 1.43433 A28 2.28713 -0.00009 -0.00017 -0.00053 -0.00070 2.28643 A29 2.14254 -0.00059 0.00003 -0.00007 -0.00004 2.14249 D1 -0.01513 -0.00002 -0.00013 -0.00003 -0.00016 -0.01528 D2 3.13009 -0.00005 -0.00028 -0.00003 -0.00031 3.12978 D3 3.13182 0.00000 -0.00004 -0.00013 -0.00017 3.13164 D4 -0.00615 -0.00002 -0.00019 -0.00013 -0.00033 -0.00647 D5 0.00304 0.00002 0.00000 -0.00022 -0.00022 0.00281 D6 -3.13184 0.00002 -0.00001 -0.00011 -0.00012 -3.13196 D7 3.13947 -0.00001 -0.00009 -0.00012 -0.00021 3.13926 D8 0.00460 0.00000 -0.00009 -0.00001 -0.00010 0.00449 D9 -0.00094 -0.00001 0.00011 0.00028 0.00039 -0.00056 D10 3.01957 -0.00009 0.00007 0.00016 0.00023 3.01980 D11 3.13717 0.00001 0.00025 0.00028 0.00053 3.13770 D12 -0.12550 -0.00007 0.00022 0.00016 0.00038 -0.12512 D13 0.02770 0.00005 0.00004 -0.00029 -0.00025 0.02745 D14 3.03600 0.00002 -0.00013 0.00011 -0.00002 3.03599 D15 -2.99123 0.00012 0.00008 -0.00018 -0.00010 -2.99133 D16 0.01706 0.00008 -0.00009 0.00022 0.00013 0.01720 D17 2.81181 0.00003 -0.00037 0.00037 0.00000 2.81181 D18 0.01949 0.00004 -0.00001 0.00006 0.00005 0.01954 D19 -0.45596 -0.00004 -0.00041 0.00025 -0.00016 -0.45612 D20 3.03491 -0.00003 -0.00004 -0.00006 -0.00010 3.03481 D21 -0.04067 -0.00006 -0.00017 0.00006 -0.00011 -0.04078 D22 3.11384 -0.00004 -0.00018 0.00011 -0.00006 3.11377 D23 -3.04928 0.00000 -0.00002 -0.00035 -0.00037 -3.04965 D24 0.10522 0.00002 -0.00002 -0.00030 -0.00032 0.10490 D25 -2.90631 0.00017 0.00016 -0.00035 -0.00019 -2.90649 D26 -1.06648 0.00030 0.00015 -0.00016 -0.00001 -1.06649 D27 0.44667 0.00004 0.00042 -0.00014 0.00029 0.44696 D28 0.09901 0.00012 0.00000 0.00006 0.00006 0.09907 D29 1.93883 0.00025 -0.00001 0.00025 0.00024 1.93907 D30 -2.83120 -0.00001 0.00026 0.00027 0.00053 -2.83067 D31 0.02540 0.00003 0.00016 0.00020 0.00036 0.02576 D32 -3.12317 0.00002 0.00016 0.00009 0.00025 -3.12293 D33 -3.12964 0.00000 0.00016 0.00015 0.00031 -3.12933 D34 0.00497 0.00000 0.00016 0.00003 0.00020 0.00517 D35 0.69826 0.00005 -0.00005 -0.00042 -0.00046 0.69779 D36 2.86737 0.00007 -0.00010 -0.00034 -0.00045 2.86692 D37 -1.44502 0.00002 -0.00002 -0.00036 -0.00038 -1.44540 D38 -1.76258 0.00005 0.00017 0.00099 0.00116 -1.76142 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.461863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932927 -1.287008 0.463175 2 6 0 -1.729669 -1.801755 0.113151 3 6 0 -0.665809 -0.959526 -0.426835 4 6 0 -0.944028 0.462079 -0.578121 5 6 0 -2.244592 0.959721 -0.152067 6 6 0 -3.200254 0.128920 0.330192 7 1 0 1.316173 -1.012060 -1.293497 8 1 0 -3.729186 -1.918297 0.857510 9 1 0 -1.514806 -2.864289 0.219616 10 6 0 0.589625 -1.475364 -0.640390 11 6 0 0.046580 1.335868 -0.962320 12 1 0 -2.422550 2.031020 -0.249212 13 1 0 -4.178637 0.494162 0.633378 14 1 0 -0.071927 2.410014 -0.876092 15 16 0 1.587163 -0.230271 1.152558 16 8 0 1.318090 1.074819 0.565750 17 8 0 1.097945 -0.837725 2.343640 18 1 0 0.915184 1.038927 -1.542017 19 1 0 0.817242 -2.511698 -0.433932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354736 0.000000 3 C 2.457475 1.460388 0.000000 4 C 2.845930 2.493999 1.456452 0.000000 5 C 2.429016 2.821566 2.500313 1.456240 0.000000 6 C 1.447066 2.436644 2.860283 2.454910 1.355026 7 H 4.606120 3.446655 2.163819 2.791658 4.227272 8 H 1.089979 2.136754 3.457320 3.935013 3.392087 9 H 2.134995 1.089256 2.183304 3.467981 3.910727 10 C 3.696174 2.460382 1.373976 2.471772 3.768406 11 C 4.217698 3.762496 2.462332 1.375653 2.459160 12 H 3.431805 3.911720 3.472903 2.180776 1.090315 13 H 2.180213 3.396957 3.946799 3.454193 2.138738 14 H 4.862810 4.633110 3.450844 2.154947 2.710726 15 S 4.692883 3.814617 2.846432 3.143489 4.219060 16 O 4.864143 4.215253 3.009924 2.607886 3.636098 17 O 4.470563 3.728249 3.286517 3.794184 4.542237 18 H 4.923284 4.219515 2.781544 2.172216 3.452886 19 H 4.045791 2.700014 2.146794 3.459221 4.637351 6 7 8 9 10 6 C 0.000000 7 H 4.933185 0.000000 8 H 2.179204 5.559114 0.000000 9 H 3.436897 3.706036 2.491042 0.000000 10 C 4.228350 1.081236 4.592605 2.664085 0.000000 11 C 3.697195 2.689667 5.306391 4.634244 2.881244 12 H 2.135069 4.932435 4.304560 5.000784 4.639067 13 H 1.087454 6.014523 2.464183 4.306552 5.313929 14 H 4.055236 3.716401 5.925807 5.576804 3.948338 15 S 4.870797 2.582211 5.585700 4.175001 2.400000 16 O 4.622299 2.794972 5.875275 4.864327 2.913567 17 O 4.843851 3.647846 5.165018 3.930001 3.093446 18 H 4.611954 2.104543 6.006087 4.923748 2.690833 19 H 4.867959 1.799083 4.763397 2.447425 1.080936 11 12 13 14 15 11 C 0.000000 12 H 2.662398 0.000000 13 H 4.594255 2.494942 0.000000 14 H 1.084098 2.462121 4.776406 0.000000 15 S 3.049409 4.812088 5.834278 3.720095 0.000000 16 O 2.004965 3.945994 5.527725 2.407032 1.456023 17 O 4.093806 5.229385 5.704493 4.720496 1.423732 18 H 1.085677 3.714305 5.565620 1.815963 3.053383 19 H 3.959404 5.582710 5.927322 5.020894 2.883511 16 17 18 19 16 O 0.000000 17 O 2.620530 0.000000 18 H 2.146230 4.318976 0.000000 19 H 3.756769 3.255132 3.720804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555024 -1.108598 -0.264536 2 6 0 1.490516 -1.390985 0.524381 3 6 0 0.516344 -0.366060 0.889416 4 6 0 0.729528 0.979305 0.373857 5 6 0 1.873593 1.211283 -0.496739 6 6 0 2.754018 0.224336 -0.791497 7 1 0 -1.225304 0.012219 2.116479 8 1 0 3.286326 -1.872451 -0.528698 9 1 0 1.325859 -2.393554 0.917092 10 6 0 -0.628302 -0.704612 1.569840 11 6 0 -0.208785 1.965574 0.572004 12 1 0 1.999722 2.219137 -0.893111 13 1 0 3.618978 0.397782 -1.427356 14 1 0 -0.180224 2.901527 0.025703 15 16 0 -2.065410 -0.288253 -0.306690 16 8 0 -1.760021 1.133092 -0.387435 17 8 0 -1.806256 -1.352501 -1.216209 18 1 0 -0.911623 1.965835 1.399479 19 1 0 -0.828568 -1.724641 1.866245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532341 0.8073708 0.6940457 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1731248726 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000055 -0.000111 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503525514068E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9999 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 -0.000001835 -0.000008585 0.000000316 2 6 0.000002387 0.000006409 -0.000007009 3 6 -0.000039895 0.000005510 0.000002132 4 6 0.000097635 0.000039534 0.000003476 5 6 -0.000006524 0.000014529 -0.000002764 6 6 -0.000000427 0.000009346 -0.000004265 7 1 0.000020354 0.000007621 -0.000014687 8 1 -0.000011063 -0.000003279 0.000005644 9 1 -0.000002291 0.000001098 -0.000001371 10 6 0.002304448 0.002813008 0.004165400 11 6 0.000181239 -0.000084308 0.000267261 12 1 0.000002479 -0.000012627 0.000002953 13 1 -0.000011122 -0.000002578 0.000004925 14 1 0.000005158 -0.000008469 -0.000004699 15 16 -0.002301342 -0.002887405 -0.004094895 16 8 -0.000236141 0.000042765 -0.000255468 17 8 0.000009330 0.000025840 -0.000044505 18 1 -0.000020130 0.000006736 -0.000002039 19 1 0.000007741 0.000034855 -0.000020406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165400 RMS 0.001036435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005319327 RMS 0.000583401 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.60D-07 DEPred=-1.46D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.24D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00907 0.01236 0.01646 0.01807 0.01884 Eigenvalues --- 0.02063 0.02100 0.02116 0.02126 0.02211 Eigenvalues --- 0.03061 0.03740 0.04401 0.05194 0.05592 Eigenvalues --- 0.09977 0.10624 0.11904 0.14139 0.14690 Eigenvalues --- 0.15829 0.16001 0.16015 0.16160 0.16753 Eigenvalues --- 0.21413 0.22003 0.22484 0.24429 0.25500 Eigenvalues --- 0.31541 0.32440 0.32779 0.32913 0.34854 Eigenvalues --- 0.34922 0.34984 0.35097 0.36556 0.40397 Eigenvalues --- 0.41509 0.44190 0.45455 0.48913 0.51613 Eigenvalues --- 0.53225 0.60674 0.71516 0.895521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.64968123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17014 -0.06568 -0.22658 0.09610 0.02602 Iteration 1 RMS(Cart)= 0.00023036 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56008 0.00002 0.00001 0.00001 0.00001 2.56009 R2 2.73456 0.00003 -0.00003 0.00005 0.00001 2.73457 R3 2.05976 0.00001 0.00000 0.00003 0.00003 2.05980 R4 2.75973 0.00000 -0.00003 0.00001 -0.00002 2.75971 R5 2.05840 0.00000 -0.00002 0.00001 -0.00002 2.05838 R6 2.75230 -0.00009 0.00002 0.00000 0.00002 2.75231 R7 2.59644 0.00005 0.00000 0.00006 0.00006 2.59649 R8 2.75190 0.00000 0.00002 0.00001 0.00003 2.75193 R9 2.59961 -0.00016 -0.00008 -0.00006 -0.00014 2.59947 R10 2.56063 0.00002 0.00002 0.00000 0.00001 2.56064 R11 2.06040 -0.00001 -0.00002 -0.00002 -0.00005 2.06035 R12 2.05499 0.00001 0.00000 0.00002 0.00003 2.05502 R13 2.04324 0.00003 0.00006 0.00004 0.00010 2.04334 R14 4.53534 -0.00532 0.00000 0.00000 0.00000 4.53534 R15 2.04267 -0.00004 -0.00006 -0.00007 -0.00013 2.04254 R16 2.04865 -0.00001 0.00001 -0.00003 -0.00002 2.04863 R17 3.78883 -0.00051 0.00000 0.00000 0.00000 3.78883 R18 2.05163 -0.00002 -0.00003 -0.00002 -0.00005 2.05158 R19 2.75148 0.00001 -0.00001 0.00000 -0.00001 2.75148 R20 2.69046 -0.00005 -0.00002 -0.00003 -0.00006 2.69041 A1 2.10845 0.00000 0.00001 -0.00002 -0.00001 2.10844 A2 2.12029 0.00001 0.00004 0.00001 0.00005 2.12033 A3 2.05443 0.00000 -0.00005 0.00001 -0.00004 2.05440 A4 2.12167 -0.00002 -0.00001 0.00002 0.00001 2.12168 A5 2.11833 0.00001 0.00002 -0.00002 0.00000 2.11834 A6 2.04318 0.00001 -0.00001 0.00000 -0.00001 2.04317 A7 2.05123 0.00002 0.00002 0.00000 0.00002 2.05125 A8 2.10201 0.00011 0.00006 0.00003 0.00009 2.10210 A9 2.12334 -0.00014 -0.00006 -0.00005 -0.00011 2.12323 A10 2.06436 0.00003 -0.00002 -0.00001 -0.00003 2.06434 A11 2.10765 -0.00022 0.00005 0.00003 0.00008 2.10774 A12 2.10339 0.00018 -0.00002 0.00000 -0.00002 2.10337 A13 2.12290 -0.00003 -0.00001 0.00002 0.00001 2.12291 A14 2.04370 0.00001 0.00001 -0.00002 0.00000 2.04370 A15 2.11651 0.00001 -0.00001 0.00000 -0.00001 2.11650 A16 2.09711 0.00000 0.00001 -0.00001 0.00000 2.09711 A17 2.05921 -0.00001 -0.00005 0.00000 -0.00005 2.05916 A18 2.12684 0.00001 0.00005 0.00001 0.00006 2.12690 A19 2.14957 -0.00001 -0.00006 -0.00001 -0.00008 2.14949 A20 2.12077 0.00002 0.00013 0.00004 0.00017 2.12094 A21 1.96567 -0.00002 -0.00005 -0.00009 -0.00014 1.96553 A22 2.12753 0.00003 0.00003 0.00000 0.00004 2.12757 A23 1.73262 -0.00044 -0.00004 -0.00008 -0.00012 1.73250 A24 2.15498 0.00000 -0.00004 0.00000 -0.00004 2.15494 A25 1.70895 0.00035 0.00008 -0.00008 0.00000 1.70895 A26 1.98332 -0.00001 -0.00003 0.00001 -0.00002 1.98330 A27 1.43433 0.00001 0.00017 0.00010 0.00028 1.43460 A28 2.28643 -0.00002 -0.00009 -0.00008 -0.00016 2.28627 A29 2.14249 -0.00056 -0.00011 0.00006 -0.00005 2.14244 D1 -0.01528 -0.00002 0.00008 -0.00015 -0.00006 -0.01535 D2 3.12978 -0.00004 0.00009 -0.00023 -0.00014 3.12964 D3 3.13164 0.00001 -0.00010 0.00014 0.00005 3.13169 D4 -0.00647 -0.00002 -0.00009 0.00006 -0.00003 -0.00651 D5 0.00281 0.00002 -0.00009 0.00011 0.00003 0.00284 D6 -3.13196 0.00002 -0.00014 0.00018 0.00004 -3.13192 D7 3.13926 -0.00001 0.00009 -0.00017 -0.00008 3.13918 D8 0.00449 -0.00001 0.00004 -0.00011 -0.00007 0.00443 D9 -0.00056 -0.00002 -0.00007 0.00009 0.00002 -0.00054 D10 3.01980 -0.00009 0.00014 -0.00014 -0.00001 3.01980 D11 3.13770 0.00001 -0.00007 0.00017 0.00010 3.13780 D12 -0.12512 -0.00007 0.00013 -0.00006 0.00007 -0.12505 D13 0.02745 0.00006 0.00005 0.00001 0.00006 0.02751 D14 3.03599 0.00002 0.00018 0.00024 0.00042 3.03640 D15 -2.99133 0.00012 -0.00017 0.00023 0.00007 -2.99127 D16 0.01720 0.00008 -0.00003 0.00046 0.00043 0.01763 D17 2.81181 0.00004 -0.00002 -0.00002 -0.00005 2.81176 D18 0.01954 0.00004 -0.00006 0.00020 0.00015 0.01969 D19 -0.45612 -0.00003 0.00019 -0.00026 -0.00006 -0.45618 D20 3.03481 -0.00003 0.00016 -0.00003 0.00013 3.03494 D21 -0.04078 -0.00006 -0.00005 -0.00004 -0.00010 -0.04087 D22 3.11377 -0.00004 0.00007 -0.00016 -0.00009 3.11368 D23 -3.04965 0.00001 -0.00019 -0.00028 -0.00046 -3.05011 D24 0.10490 0.00003 -0.00007 -0.00040 -0.00046 0.10444 D25 -2.90649 0.00017 -0.00015 -0.00010 -0.00025 -2.90674 D26 -1.06649 0.00030 -0.00007 -0.00025 -0.00032 -1.06681 D27 0.44696 0.00003 0.00011 -0.00018 -0.00007 0.44689 D28 0.09907 0.00012 -0.00002 0.00014 0.00012 0.09919 D29 1.93907 0.00025 0.00007 -0.00002 0.00005 1.93912 D30 -2.83067 -0.00002 0.00025 0.00005 0.00030 -2.83037 D31 0.02576 0.00002 0.00007 -0.00001 0.00006 0.02582 D32 -3.12293 0.00002 0.00012 -0.00008 0.00004 -3.12289 D33 -3.12933 0.00000 -0.00006 0.00011 0.00005 -3.12928 D34 0.00517 0.00000 -0.00001 0.00004 0.00004 0.00521 D35 0.69779 0.00005 -0.00011 0.00005 -0.00006 0.69774 D36 2.86692 0.00006 -0.00006 0.00001 -0.00005 2.86686 D37 -1.44540 0.00002 -0.00009 0.00004 -0.00005 -1.44545 D38 -1.76142 0.00001 0.00024 0.00007 0.00030 -1.76112 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.558315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3547 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4471 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4604 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4565 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.374 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4562 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3757 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.355 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4 -DE/DX = -0.0053 ! ! R15 R(10,19) 1.0809 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0841 -DE/DX = 0.0 ! ! R17 R(11,16) 2.005 -DE/DX = -0.0005 ! ! R18 R(11,18) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,16) 1.456 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4237 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.8053 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4835 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7104 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5625 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3716 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0656 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.527 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4362 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6582 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7596 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.5153 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6332 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0953 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2672 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1555 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9843 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.859 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.1614 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.511 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.6244 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.8987 -DE/DX = 0.0 ! ! A23 A(4,11,16) 99.2717 -DE/DX = -0.0004 ! ! A24 A(4,11,18) 123.4713 -DE/DX = 0.0 ! ! A25 A(14,11,16) 97.9154 -DE/DX = 0.0003 ! ! A26 A(14,11,18) 113.636 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1809 -DE/DX = 0.0 ! ! A28 A(16,15,17) 131.003 -DE/DX = 0.0 ! ! A29 A(11,16,15) 122.7559 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) -0.8757 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3234 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.43 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3709 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1611 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4481 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8665 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2574 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0319 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.022 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.7772 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.1689 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 1.5728 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) 173.9491 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.3908 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) 0.9855 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 161.1047 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.1198 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.1335 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 173.8817 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.3364 -DE/DX = -0.0001 ! ! D22 D(3,4,5,12) 178.4061 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.7321 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.0104 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.5297 -DE/DX = 0.0002 ! ! D26 D(3,4,11,16) -61.1055 -DE/DX = 0.0003 ! ! D27 D(3,4,11,18) 25.6087 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.6761 -DE/DX = 0.0001 ! ! D29 D(5,4,11,16) 111.1003 -DE/DX = 0.0003 ! ! D30 D(5,4,11,18) -162.1855 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.476 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9304 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2974 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2962 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9806 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.2622 -DE/DX = 0.0001 ! ! D37 D(18,11,16,15) -82.8152 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -100.9219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932927 -1.287008 0.463175 2 6 0 -1.729669 -1.801755 0.113151 3 6 0 -0.665809 -0.959526 -0.426835 4 6 0 -0.944028 0.462079 -0.578121 5 6 0 -2.244592 0.959721 -0.152067 6 6 0 -3.200254 0.128920 0.330192 7 1 0 1.316173 -1.012060 -1.293497 8 1 0 -3.729186 -1.918297 0.857510 9 1 0 -1.514806 -2.864289 0.219616 10 6 0 0.589625 -1.475364 -0.640390 11 6 0 0.046580 1.335868 -0.962320 12 1 0 -2.422550 2.031020 -0.249212 13 1 0 -4.178637 0.494162 0.633378 14 1 0 -0.071927 2.410014 -0.876092 15 16 0 1.587163 -0.230271 1.152558 16 8 0 1.318090 1.074819 0.565750 17 8 0 1.097945 -0.837725 2.343640 18 1 0 0.915184 1.038927 -1.542017 19 1 0 0.817242 -2.511698 -0.433932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354736 0.000000 3 C 2.457475 1.460388 0.000000 4 C 2.845930 2.493999 1.456452 0.000000 5 C 2.429016 2.821566 2.500313 1.456240 0.000000 6 C 1.447066 2.436644 2.860283 2.454910 1.355026 7 H 4.606120 3.446655 2.163819 2.791658 4.227272 8 H 1.089979 2.136754 3.457320 3.935013 3.392087 9 H 2.134995 1.089256 2.183304 3.467981 3.910727 10 C 3.696174 2.460382 1.373976 2.471772 3.768406 11 C 4.217698 3.762496 2.462332 1.375653 2.459160 12 H 3.431805 3.911720 3.472903 2.180776 1.090315 13 H 2.180213 3.396957 3.946799 3.454193 2.138738 14 H 4.862810 4.633110 3.450844 2.154947 2.710726 15 S 4.692883 3.814617 2.846432 3.143489 4.219060 16 O 4.864143 4.215253 3.009924 2.607886 3.636098 17 O 4.470563 3.728249 3.286517 3.794184 4.542237 18 H 4.923284 4.219515 2.781544 2.172216 3.452886 19 H 4.045791 2.700014 2.146794 3.459221 4.637351 6 7 8 9 10 6 C 0.000000 7 H 4.933185 0.000000 8 H 2.179204 5.559114 0.000000 9 H 3.436897 3.706036 2.491042 0.000000 10 C 4.228350 1.081236 4.592605 2.664085 0.000000 11 C 3.697195 2.689667 5.306391 4.634244 2.881244 12 H 2.135069 4.932435 4.304560 5.000784 4.639067 13 H 1.087454 6.014523 2.464183 4.306552 5.313929 14 H 4.055236 3.716401 5.925807 5.576804 3.948338 15 S 4.870797 2.582211 5.585700 4.175001 2.400000 16 O 4.622299 2.794972 5.875275 4.864327 2.913567 17 O 4.843851 3.647846 5.165018 3.930001 3.093446 18 H 4.611954 2.104543 6.006087 4.923748 2.690833 19 H 4.867959 1.799083 4.763397 2.447425 1.080936 11 12 13 14 15 11 C 0.000000 12 H 2.662398 0.000000 13 H 4.594255 2.494942 0.000000 14 H 1.084098 2.462121 4.776406 0.000000 15 S 3.049409 4.812088 5.834278 3.720095 0.000000 16 O 2.004965 3.945994 5.527725 2.407032 1.456023 17 O 4.093806 5.229385 5.704493 4.720496 1.423732 18 H 1.085677 3.714305 5.565620 1.815963 3.053383 19 H 3.959404 5.582710 5.927322 5.020894 2.883511 16 17 18 19 16 O 0.000000 17 O 2.620530 0.000000 18 H 2.146230 4.318976 0.000000 19 H 3.756769 3.255132 3.720804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555024 -1.108598 -0.264536 2 6 0 1.490516 -1.390985 0.524381 3 6 0 0.516344 -0.366060 0.889416 4 6 0 0.729528 0.979305 0.373857 5 6 0 1.873593 1.211283 -0.496739 6 6 0 2.754018 0.224336 -0.791497 7 1 0 -1.225304 0.012219 2.116479 8 1 0 3.286326 -1.872451 -0.528698 9 1 0 1.325859 -2.393554 0.917092 10 6 0 -0.628302 -0.704612 1.569840 11 6 0 -0.208785 1.965574 0.572004 12 1 0 1.999722 2.219137 -0.893111 13 1 0 3.618978 0.397782 -1.427356 14 1 0 -0.180224 2.901527 0.025703 15 16 0 -2.065410 -0.288253 -0.306690 16 8 0 -1.760021 1.133092 -0.387435 17 8 0 -1.806256 -1.352501 -1.216209 18 1 0 -0.911623 1.965835 1.399479 19 1 0 -0.828568 -1.724641 1.866245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532341 0.8073708 0.6940457 ********************************************************************** 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 -- -1.16907 -1.09747 -1.08424 -1.01340 -0.98687 Alpha occ. eigenvalues -- -0.90054 -0.84436 -0.77140 -0.75004 -0.71334 Alpha occ. eigenvalues -- -0.63115 -0.60890 -0.58891 -0.56806 -0.54575 Alpha occ. eigenvalues -- -0.53564 -0.52470 -0.51729 -0.50977 -0.49447 Alpha occ. eigenvalues -- -0.47798 -0.45347 -0.44408 -0.43188 -0.42721 Alpha occ. eigenvalues -- -0.39696 -0.37472 -0.34292 -0.30799 Alpha virt. eigenvalues -- -0.03042 -0.01381 0.01955 0.03313 0.04583 Alpha virt. eigenvalues -- 0.09472 0.10295 0.14417 0.14595 0.16272 Alpha virt. eigenvalues -- 0.17236 0.18423 0.18883 0.19556 0.20833 Alpha virt. eigenvalues -- 0.20991 0.21228 0.21597 0.21701 0.22549 Alpha virt. eigenvalues -- 0.22787 0.22933 0.23662 0.27982 0.28958 Alpha virt. eigenvalues -- 0.29509 0.30132 0.33130 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16907 -1.09747 -1.08424 -1.01340 -0.98687 1 1 C 1S 0.01450 -0.23406 -0.22852 0.37697 -0.14699 2 1PX -0.00819 0.06713 0.05702 -0.01953 0.08316 3 1PY 0.00434 -0.05878 -0.05240 0.06447 0.08495 4 1PZ 0.00329 -0.02734 -0.02274 -0.00497 -0.07992 5 2 C 1S 0.03082 -0.25732 -0.22729 0.15684 -0.36436 6 1PX -0.01305 0.00152 -0.01634 0.15066 0.04564 7 1PY 0.01317 -0.09161 -0.07002 0.00104 -0.01878 8 1PZ 0.00072 0.02591 0.03096 -0.09756 -0.02344 9 3 C 1S 0.08469 -0.34098 -0.21314 -0.26371 -0.32140 10 1PX -0.03072 -0.02278 -0.05349 0.15049 0.03516 11 1PY 0.00674 -0.03938 -0.00054 -0.08109 0.18374 12 1PZ -0.00871 0.03799 0.03586 -0.06097 -0.05984 13 4 C 1S 0.06202 -0.34978 -0.19657 -0.28535 0.27760 14 1PX -0.02259 0.00085 -0.05300 0.16800 0.03320 15 1PY -0.01651 0.04965 0.04818 -0.04311 0.19449 16 1PZ 0.00359 0.00432 0.01593 -0.08489 -0.09123 17 5 C 1S 0.02063 -0.26497 -0.21918 0.13701 0.38565 18 1PX -0.00938 0.02915 -0.00017 0.13610 -0.02614 19 1PY -0.00707 0.07732 0.07294 -0.10377 0.01011 20 1PZ 0.00601 -0.04197 -0.02408 -0.05845 0.01539 21 6 C 1S 0.01264 -0.23198 -0.22299 0.36249 0.18726 22 1PX -0.00734 0.07852 0.06550 -0.03522 -0.05503 23 1PY -0.00055 0.00539 0.00983 -0.05216 0.13130 24 1PZ 0.00431 -0.05399 -0.04733 0.03965 -0.00186 25 7 H 1S 0.03978 -0.07232 -0.01053 -0.13630 -0.09899 26 8 H 1S 0.00296 -0.06653 -0.06876 0.14429 -0.05974 27 9 H 1S 0.01094 -0.07786 -0.06983 0.04098 -0.16718 28 10 C 1S 0.08404 -0.17060 -0.06974 -0.29757 -0.31433 29 1PX -0.00204 -0.07018 -0.05285 -0.06623 -0.09904 30 1PY 0.01569 -0.04138 0.00197 -0.05876 0.02088 31 1PZ -0.04004 0.04623 0.02474 0.04116 0.04540 32 11 C 1S 0.04131 -0.20431 -0.04780 -0.35208 0.30563 33 1PX -0.00169 -0.04231 -0.05621 -0.05011 0.08558 34 1PY -0.02957 0.08129 0.01925 0.08255 -0.02184 35 1PZ -0.00311 0.01269 0.00131 -0.01348 -0.04186 36 12 H 1S 0.00587 -0.08341 -0.06665 0.03130 0.17895 37 13 H 1S 0.00244 -0.06529 -0.06631 0.13710 0.07546 38 14 H 1S 0.00986 -0.06895 -0.01642 -0.12423 0.14499 39 15 S 1S 0.62349 0.02760 0.07614 0.03982 -0.00949 40 1PX 0.12239 -0.02819 0.00966 -0.03349 -0.01438 41 1PY 0.00608 -0.25541 0.36500 0.08191 -0.00100 42 1PZ -0.18715 -0.12440 0.08839 -0.04444 -0.04262 43 1D 0 -0.02118 0.01950 -0.03385 -0.01136 -0.00009 44 1D+1 -0.01221 -0.00980 0.00680 -0.00384 -0.00402 45 1D-1 0.05839 0.03742 -0.03962 -0.00508 0.00738 46 1D+2 -0.07956 0.00189 -0.02797 -0.01919 -0.00348 47 1D-2 0.00315 -0.02196 0.03012 0.00459 0.00163 48 16 O 1S 0.38405 -0.31965 0.54527 0.14487 0.02995 49 1PX -0.02348 -0.00818 -0.04518 -0.06658 0.02906 50 1PY -0.22920 0.07855 -0.16797 -0.06663 0.02088 51 1PZ -0.00601 -0.03915 0.02217 -0.03799 0.00614 52 17 O 1S 0.49365 0.36847 -0.39300 -0.03080 0.05542 53 1PX -0.03315 -0.03351 0.02645 -0.00772 -0.00785 54 1PY 0.22236 0.08380 -0.06433 0.00868 0.01195 55 1PZ 0.16096 0.08017 -0.08425 -0.01296 -0.00126 56 18 H 1S 0.02420 -0.08618 -0.00115 -0.15645 0.09372 57 19 H 1S 0.02930 -0.05180 -0.02914 -0.10045 -0.14232 6 7 8 9 10 O O O O O Eigenvalues -- -0.90054 -0.84436 -0.77140 -0.75004 -0.71334 1 1 C 1S 0.31262 0.26219 0.11713 0.12592 0.20549 2 1PX -0.07262 0.16486 0.13288 -0.00482 0.05556 3 1PY -0.14460 0.06582 0.14153 -0.11495 -0.13212 4 1PZ 0.09200 -0.13099 -0.12859 0.03534 0.00362 5 2 C 1S 0.27629 -0.20337 -0.30048 -0.00926 -0.13439 6 1PX 0.16771 0.11224 0.02598 0.14026 0.19801 7 1PY -0.04872 -0.06606 0.18129 -0.07926 -0.05580 8 1PZ -0.09362 -0.06113 -0.06712 -0.07734 -0.11221 9 3 C 1S -0.14674 -0.17106 0.18387 -0.17170 -0.14308 10 1PX 0.14061 -0.22394 -0.00256 -0.04956 -0.10381 11 1PY 0.02220 -0.01667 0.31404 0.05365 0.13722 12 1PZ -0.08297 0.13541 -0.08003 -0.01241 0.04944 13 4 C 1S 0.09164 -0.21227 0.23070 0.10805 0.17590 14 1PX -0.14475 -0.17366 -0.08737 0.06519 0.12011 15 1PY 0.13849 0.12734 -0.24982 0.10385 0.04461 16 1PZ 0.04587 0.07036 0.14057 -0.06652 -0.09882 17 5 C 1S -0.30366 -0.16318 -0.28160 0.08559 0.10882 18 1PX -0.13217 0.15400 -0.05623 -0.12579 -0.20239 19 1PY 0.05971 -0.03990 -0.16840 0.08420 0.08377 20 1PZ 0.06828 -0.09665 0.09136 0.06277 0.11398 21 6 C 1S -0.24857 0.31484 0.09562 -0.15421 -0.20216 22 1PX 0.04562 0.12390 0.07261 -0.04316 -0.06916 23 1PY -0.20769 -0.13931 -0.22937 -0.03828 -0.10484 24 1PZ 0.03043 -0.04337 0.02102 0.04055 0.07923 25 7 H 1S -0.13095 0.21401 -0.06745 0.10312 0.18788 26 8 H 1S 0.15679 0.17380 0.06579 0.09787 0.17347 27 9 H 1S 0.11526 -0.07630 -0.25236 0.01012 -0.07219 28 10 C 1S -0.32458 0.33076 -0.16192 0.09431 0.24565 29 1PX -0.03304 -0.08963 0.05588 -0.15561 -0.12345 30 1PY 0.00059 0.01814 0.14695 -0.00223 0.00015 31 1PZ 0.01365 0.05912 -0.07616 0.03019 0.13412 32 11 C 1S 0.37452 0.26135 -0.14966 -0.06826 -0.21948 33 1PX 0.01007 -0.09735 0.04900 0.14211 0.11467 34 1PY 0.00486 0.05609 -0.17881 -0.03898 -0.12148 35 1PZ -0.00173 0.05458 0.04629 -0.01282 -0.08580 36 12 H 1S -0.12694 -0.06202 -0.24612 0.06317 0.05756 37 13 H 1S -0.11945 0.20022 0.04929 -0.10804 -0.16449 38 14 H 1S 0.17363 0.13010 -0.17622 -0.04968 -0.14004 39 15 S 1S -0.04406 0.02207 0.04103 0.44024 -0.27508 40 1PX -0.01150 0.03043 0.00425 -0.02014 0.01970 41 1PY -0.00200 -0.03905 0.01767 0.00672 0.00132 42 1PZ -0.04555 0.07183 -0.01232 0.08307 -0.00124 43 1D 0 0.00012 0.00728 -0.00234 -0.00024 0.00057 44 1D+1 -0.00430 0.00489 -0.00017 0.00453 0.00092 45 1D-1 0.00888 0.00414 -0.00183 -0.01374 -0.00275 46 1D+2 -0.00155 0.01059 0.00058 0.00595 -0.00616 47 1D-2 0.00218 -0.00084 0.00233 0.00045 -0.00126 48 16 O 1S 0.05732 -0.03815 -0.08175 -0.43788 0.25480 49 1PX 0.04837 0.05537 -0.01599 -0.08303 0.00867 50 1PY 0.04943 0.04159 -0.06679 -0.27245 0.12807 51 1PZ 0.01894 0.06310 -0.01192 0.00616 -0.04005 52 17 O 1S 0.06755 -0.00714 -0.04822 -0.42192 0.27611 53 1PX -0.00509 0.00855 -0.00189 -0.03605 0.03469 54 1PY 0.00359 -0.00897 0.02082 0.14655 -0.13382 55 1PZ -0.01014 0.01986 0.00512 0.14731 -0.10636 56 18 H 1S 0.16171 0.18936 -0.07500 -0.08922 -0.17866 57 19 H 1S -0.14409 0.16197 -0.17557 0.06947 0.15356 11 12 13 14 15 O O O O O Eigenvalues -- -0.63115 -0.60890 -0.58891 -0.56806 -0.54575 1 1 C 1S 0.03365 -0.02663 0.18315 -0.02219 -0.02854 2 1PX 0.26314 -0.10557 0.11288 -0.03937 0.11201 3 1PY -0.21023 -0.25229 -0.13288 0.01342 -0.09897 4 1PZ -0.11731 0.14538 -0.04724 -0.06470 -0.00937 5 2 C 1S 0.00955 0.08001 -0.18002 0.01466 0.00298 6 1PX -0.10298 0.20160 0.04011 -0.07164 -0.01690 7 1PY -0.22860 -0.19363 0.18140 -0.05901 -0.07686 8 1PZ 0.12917 -0.07388 -0.09919 -0.06433 0.08429 9 3 C 1S 0.10166 -0.03025 0.20267 -0.06060 0.01433 10 1PX -0.14355 -0.08892 -0.15884 -0.08951 0.10172 11 1PY -0.06164 0.26467 -0.03212 -0.06627 0.10606 12 1PZ 0.09999 -0.00757 0.05723 -0.19192 -0.00010 13 4 C 1S 0.09253 -0.02364 -0.20711 0.01894 0.08005 14 1PX -0.12840 -0.16222 0.10928 -0.12056 0.08029 15 1PY 0.15400 -0.16901 -0.14262 -0.02443 -0.10735 16 1PZ 0.02896 0.16907 -0.06435 -0.21237 0.04132 17 5 C 1S 0.00084 0.08344 0.17250 -0.01937 0.00456 18 1PX -0.01819 0.23018 -0.00174 -0.08350 -0.02510 19 1PY 0.27136 0.04105 0.20572 -0.06183 -0.00303 20 1PZ -0.07436 -0.16551 -0.07817 -0.05418 0.05506 21 6 C 1S 0.04333 -0.02876 -0.19097 0.02411 -0.00368 22 1PX 0.30167 -0.02619 -0.12936 -0.02361 0.09872 23 1PY 0.00624 0.30253 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0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85876 27 9 H 1S 0.00000 0.83938 28 10 C 1S 0.00000 0.00000 1.12685 29 1PX 0.00000 0.00000 0.00000 1.09768 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16681 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.14495 32 11 C 1S 0.00000 1.13763 33 1PX 0.00000 0.00000 0.92013 34 1PY 0.00000 0.00000 0.00000 1.02233 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99278 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85875 37 13 H 1S 0.00000 0.84700 38 14 H 1S 0.00000 0.00000 0.85413 39 15 S 1S 0.00000 0.00000 0.00000 1.87991 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83307 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77681 42 1PZ 0.00000 0.85209 43 1D 0 0.00000 0.00000 0.06889 44 1D+1 0.00000 0.00000 0.00000 0.01764 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.13754 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.17773 47 1D-2 0.00000 0.07582 48 16 O 1S 0.00000 0.00000 1.88430 49 1PX 0.00000 0.00000 0.00000 1.61366 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42715 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70614 52 17 O 1S 0.00000 1.87421 53 1PX 0.00000 0.00000 1.63867 54 1PY 0.00000 0.00000 0.00000 1.48026 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61446 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85311 57 19 H 1S 0.00000 0.82812 Gross orbital populations: 1 1 1 C 1S 1.10791 2 1PX 0.99767 3 1PY 1.00554 4 1PZ 0.94650 5 2 C 1S 1.11256 6 1PX 1.01275 7 1PY 1.06879 8 1PZ 1.05173 9 3 C 1S 1.08825 10 1PX 0.90083 11 1PY 0.92970 12 1PZ 0.88397 13 4 C 1S 1.08673 14 1PX 1.01347 15 1PY 0.99425 16 1PZ 1.07548 17 5 C 1S 1.10817 18 1PX 0.96003 19 1PY 1.04494 20 1PZ 0.95780 21 6 C 1S 1.10537 22 1PX 1.06257 23 1PY 0.98818 24 1PZ 1.06014 25 7 H 1S 0.82993 26 8 H 1S 0.85876 27 9 H 1S 0.83938 28 10 C 1S 1.12685 29 1PX 1.09768 30 1PY 1.16681 31 1PZ 1.14495 32 11 C 1S 1.13763 33 1PX 0.92013 34 1PY 1.02233 35 1PZ 0.99278 36 12 H 1S 0.85875 37 13 H 1S 0.84700 38 14 H 1S 0.85413 39 15 S 1S 1.87991 40 1PX 0.83307 41 1PY 0.77681 42 1PZ 0.85209 43 1D 0 0.06889 44 1D+1 0.01764 45 1D-1 0.13754 46 1D+2 0.17773 47 1D-2 0.07582 48 16 O 1S 1.88430 49 1PX 1.61366 50 1PY 1.42715 51 1PZ 1.70614 52 17 O 1S 1.87421 53 1PX 1.63867 54 1PY 1.48026 55 1PZ 1.61446 56 18 H 1S 0.85311 57 19 H 1S 0.82812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169928 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216257 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858763 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839378 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.072869 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858748 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854131 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819504 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607615 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853109 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828116 Mulliken charges: 1 1 C -0.057616 2 C -0.245828 3 C 0.197254 4 C -0.169928 5 C -0.070934 6 C -0.216257 7 H 0.170074 8 H 0.141237 9 H 0.160622 10 C -0.536285 11 C -0.072869 12 H 0.141252 13 H 0.153000 14 H 0.145869 15 S 1.180496 16 O -0.631248 17 O -0.607615 18 H 0.146891 19 H 0.171884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083621 2 C -0.085206 3 C 0.197254 4 C -0.169928 5 C 0.070318 6 C -0.063256 10 C -0.194327 11 C 0.219891 15 S 1.180496 16 O -0.631248 17 O -0.607615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 1.5023 Z= 2.2662 Tot= 2.7189 N-N= 3.411731248726D+02 E-N=-6.109317714051D+02 KE=-3.439937021437D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169065 -0.906505 2 O -1.097465 -1.032478 3 O -1.084243 -0.945638 4 O -1.013399 -1.014842 5 O -0.986871 -1.004288 6 O -0.900541 -0.909934 7 O -0.844360 -0.861714 8 O -0.771400 -0.776789 9 O -0.750040 -0.652995 10 O -0.713343 -0.690547 11 O -0.631153 -0.622642 12 O -0.608902 -0.580490 13 O -0.588912 -0.605610 14 O -0.568060 -0.457156 15 O -0.545755 -0.405922 16 O -0.535639 -0.429805 17 O -0.524699 -0.526176 18 O -0.517286 -0.450399 19 O -0.509766 -0.515522 20 O -0.494467 -0.485183 21 O -0.477978 -0.439090 22 O -0.453470 -0.430424 23 O -0.444082 -0.349238 24 O -0.431883 -0.407094 25 O -0.427212 -0.315232 26 O -0.396963 -0.382618 27 O -0.374723 -0.370049 28 O -0.342921 -0.289438 29 O -0.307989 -0.341866 30 V -0.030420 -0.296915 31 V -0.013814 -0.160345 32 V 0.019546 -0.126723 33 V 0.033126 -0.274721 34 V 0.045825 -0.211495 35 V 0.094725 -0.194915 36 V 0.102954 -0.077127 37 V 0.144166 -0.215938 38 V 0.145950 -0.210395 39 V 0.162720 -0.227759 40 V 0.172359 -0.198371 41 V 0.184231 -0.223855 42 V 0.188828 -0.202507 43 V 0.195563 -0.213364 44 V 0.208334 -0.226630 45 V 0.209912 -0.232591 46 V 0.212282 -0.259075 47 V 0.215974 -0.240640 48 V 0.217006 -0.243014 49 V 0.225487 -0.220679 50 V 0.227870 -0.215390 51 V 0.229332 -0.234053 52 V 0.236623 -0.245399 53 V 0.279820 -0.062692 54 V 0.289583 -0.120873 55 V 0.295089 -0.097752 56 V 0.301321 -0.102360 57 V 0.331297 -0.038973 Total kinetic energy from orbitals=-3.439937021437D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RPM6|ZDO|C8H8O2S1|SSS14|26-Jan-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.9329265 428,-1.2870078984,0.4631750221|C,-1.7296693951,-1.8017549806,0.1131507 212|C,-0.6658087371,-0.9595262724,-0.426834857|C,-0.9440282317,0.46207 85226,-0.5781211965|C,-2.244591838,0.9597208081,-0.152067054|C,-3.2002 542909,0.1289197545,0.3301924922|H,1.3161730288,-1.0120599062,-1.29349 67317|H,-3.7291858785,-1.9182967661,0.8575102811|H,-1.5148057696,-2.86 42885922,0.219616043|C,0.5896251367,-1.4753643258,-0.6403899935|C,0.04 65803374,1.3358681304,-0.9623201125|H,-2.4225499032,2.0310196962,-0.24 92124685|H,-4.1786367884,0.4941623201,0.6333782009|H,-0.0719272586,2.4 100137344,-0.8760923913|S,1.5871626652,-0.2302709578,1.1525576734|O,1. 3180899956,1.0748188507,0.5657504289|O,1.0979452803,-0.837724707,2.343 6402916|H,0.9151844217,1.0389271548,-1.5420166169|H,0.8172415182,-2.51 16980451,-0.4339315527||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00503 53|RMSD=4.950e-009|RMSF=1.036e-003|Dipole=0.2159833,0.1684098,-1.03404 27|PG=C01 [X(C8H8O2S1)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:51:17 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9329265428,-1.2870078984,0.4631750221 C,0,-1.7296693951,-1.8017549806,0.1131507212 C,0,-0.6658087371,-0.9595262724,-0.426834857 C,0,-0.9440282317,0.4620785226,-0.5781211965 C,0,-2.244591838,0.9597208081,-0.152067054 C,0,-3.2002542909,0.1289197545,0.3301924922 H,0,1.3161730288,-1.0120599062,-1.2934967317 H,0,-3.7291858785,-1.9182967661,0.8575102811 H,0,-1.5148057696,-2.8642885922,0.219616043 C,0,0.5896251367,-1.4753643258,-0.6403899935 C,0,0.0465803374,1.3358681304,-0.9623201125 H,0,-2.4225499032,2.0310196962,-0.2492124685 H,0,-4.1786367884,0.4941623201,0.6333782009 H,0,-0.0719272586,2.4100137344,-0.8760923913 S,0,1.5871626652,-0.2302709578,1.1525576734 O,0,1.3180899956,1.0748188507,0.5657504289 O,0,1.0979452803,-0.837724707,2.3436402916 H,0,0.9151844217,1.0389271548,-1.5420166169 H,0,0.8172415182,-2.5116980451,-0.4339315527 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3547 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4471 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4565 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4562 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3757 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.005 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.456 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8053 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4835 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7104 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5625 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3716 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0656 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.527 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4362 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6582 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2792 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7596 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5153 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6332 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0953 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2672 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1555 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9843 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.859 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1614 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.511 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6244 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8987 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.2717 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4713 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.9154 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.636 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1809 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 131.003 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7559 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8757 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3234 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.43 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3709 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1611 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4481 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8665 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2574 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0319 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.022 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7772 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1689 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5728 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9491 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3908 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9855 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.1047 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.1198 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.1335 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8817 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3364 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.4061 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7321 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.0104 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5297 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.1055 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.6087 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.6761 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.1003 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.1855 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.476 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9304 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2974 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2962 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9806 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.2622 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -82.8152 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -100.9219 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932927 -1.287008 0.463175 2 6 0 -1.729669 -1.801755 0.113151 3 6 0 -0.665809 -0.959526 -0.426835 4 6 0 -0.944028 0.462079 -0.578121 5 6 0 -2.244592 0.959721 -0.152067 6 6 0 -3.200254 0.128920 0.330192 7 1 0 1.316173 -1.012060 -1.293497 8 1 0 -3.729186 -1.918297 0.857510 9 1 0 -1.514806 -2.864289 0.219616 10 6 0 0.589625 -1.475364 -0.640390 11 6 0 0.046580 1.335868 -0.962320 12 1 0 -2.422550 2.031020 -0.249212 13 1 0 -4.178637 0.494162 0.633378 14 1 0 -0.071927 2.410014 -0.876092 15 16 0 1.587163 -0.230271 1.152558 16 8 0 1.318090 1.074819 0.565750 17 8 0 1.097945 -0.837725 2.343640 18 1 0 0.915184 1.038927 -1.542017 19 1 0 0.817242 -2.511698 -0.433932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354736 0.000000 3 C 2.457475 1.460388 0.000000 4 C 2.845930 2.493999 1.456452 0.000000 5 C 2.429016 2.821566 2.500313 1.456240 0.000000 6 C 1.447066 2.436644 2.860283 2.454910 1.355026 7 H 4.606120 3.446655 2.163819 2.791658 4.227272 8 H 1.089979 2.136754 3.457320 3.935013 3.392087 9 H 2.134995 1.089256 2.183304 3.467981 3.910727 10 C 3.696174 2.460382 1.373976 2.471772 3.768406 11 C 4.217698 3.762496 2.462332 1.375653 2.459160 12 H 3.431805 3.911720 3.472903 2.180776 1.090315 13 H 2.180213 3.396957 3.946799 3.454193 2.138738 14 H 4.862810 4.633110 3.450844 2.154947 2.710726 15 S 4.692883 3.814617 2.846432 3.143489 4.219060 16 O 4.864143 4.215253 3.009924 2.607886 3.636098 17 O 4.470563 3.728249 3.286517 3.794184 4.542237 18 H 4.923284 4.219515 2.781544 2.172216 3.452886 19 H 4.045791 2.700014 2.146794 3.459221 4.637351 6 7 8 9 10 6 C 0.000000 7 H 4.933185 0.000000 8 H 2.179204 5.559114 0.000000 9 H 3.436897 3.706036 2.491042 0.000000 10 C 4.228350 1.081236 4.592605 2.664085 0.000000 11 C 3.697195 2.689667 5.306391 4.634244 2.881244 12 H 2.135069 4.932435 4.304560 5.000784 4.639067 13 H 1.087454 6.014523 2.464183 4.306552 5.313929 14 H 4.055236 3.716401 5.925807 5.576804 3.948338 15 S 4.870797 2.582211 5.585700 4.175001 2.400000 16 O 4.622299 2.794972 5.875275 4.864327 2.913567 17 O 4.843851 3.647846 5.165018 3.930001 3.093446 18 H 4.611954 2.104543 6.006087 4.923748 2.690833 19 H 4.867959 1.799083 4.763397 2.447425 1.080936 11 12 13 14 15 11 C 0.000000 12 H 2.662398 0.000000 13 H 4.594255 2.494942 0.000000 14 H 1.084098 2.462121 4.776406 0.000000 15 S 3.049409 4.812088 5.834278 3.720095 0.000000 16 O 2.004965 3.945994 5.527725 2.407032 1.456023 17 O 4.093806 5.229385 5.704493 4.720496 1.423732 18 H 1.085677 3.714305 5.565620 1.815963 3.053383 19 H 3.959404 5.582710 5.927322 5.020894 2.883511 16 17 18 19 16 O 0.000000 17 O 2.620530 0.000000 18 H 2.146230 4.318976 0.000000 19 H 3.756769 3.255132 3.720804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555024 -1.108598 -0.264536 2 6 0 1.490516 -1.390985 0.524381 3 6 0 0.516344 -0.366060 0.889416 4 6 0 0.729528 0.979305 0.373857 5 6 0 1.873593 1.211283 -0.496739 6 6 0 2.754018 0.224336 -0.791497 7 1 0 -1.225304 0.012219 2.116479 8 1 0 3.286326 -1.872451 -0.528698 9 1 0 1.325859 -2.393554 0.917092 10 6 0 -0.628302 -0.704612 1.569840 11 6 0 -0.208785 1.965574 0.572004 12 1 0 1.999722 2.219137 -0.893111 13 1 0 3.618978 0.397782 -1.427356 14 1 0 -0.180224 2.901527 0.025703 15 16 0 -2.065410 -0.288253 -0.306690 16 8 0 -1.760021 1.133092 -0.387435 17 8 0 -1.806256 -1.352501 -1.216209 18 1 0 -0.911623 1.965835 1.399479 19 1 0 -0.828568 -1.724641 1.866245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532341 0.8073708 0.6940457 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.828294815064 -2.094947289555 -0.499900415586 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 2.816666593337 -2.628579996893 0.990937165814 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 0.975748057597 -0.691752262023 1.680752771041 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 1.378608771576 1.850617724674 0.706487342134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.540577578352 2.288993871023 -0.938701021480 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.204338989435 0.423932985874 -1.495712299035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.315488423489 0.023090329920 3.999566337966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.210256181239 -3.538418721802 -0.999093733180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.505509594353 -4.523161549139 1.733052542397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.187318997297 -1.331523364478 2.966568423226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.394547002832 3.714397004924 1.080931735663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.778927690801 4.193560953200 -1.687734477285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.838876588739 0.751699455321 -2.697311322274 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.340574028788 5.483091272523 0.048572334612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903058687598 -0.544718389724 -0.579560349767 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.325957588635 2.141233471758 -0.732146255951 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.413329589467 -2.555857250930 -2.298302756944 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.722717560422 3.714890217190 2.644632201147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.565766447456 -3.259099529529 3.526691605384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1731248726 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Product optimisation 2 endo frozen bonds.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) = -0.503525513358E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9999 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=3.00D-01 Max=4.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.61D-02 Max=8.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.68D-02 Max=2.60D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.00D-03 Max=8.65D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.50D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.45D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.27D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.47D-05 Max=5.08D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.55D-06 Max=1.06D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.52D-06 Max=2.80D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.57D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.33D-07 Max=8.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.45D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.25D-09 Max=4.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.16907 -1.09747 -1.08424 -1.01340 -0.98687 Alpha occ. eigenvalues -- -0.90054 -0.84436 -0.77140 -0.75004 -0.71334 Alpha occ. eigenvalues -- -0.63115 -0.60890 -0.58891 -0.56806 -0.54575 Alpha occ. eigenvalues -- -0.53564 -0.52470 -0.51729 -0.50977 -0.49447 Alpha occ. eigenvalues -- -0.47798 -0.45347 -0.44408 -0.43188 -0.42721 Alpha occ. eigenvalues -- -0.39696 -0.37472 -0.34292 -0.30799 Alpha virt. eigenvalues -- -0.03042 -0.01381 0.01955 0.03313 0.04583 Alpha virt. eigenvalues -- 0.09472 0.10295 0.14417 0.14595 0.16272 Alpha virt. eigenvalues -- 0.17236 0.18423 0.18883 0.19556 0.20833 Alpha virt. eigenvalues -- 0.20991 0.21228 0.21597 0.21701 0.22549 Alpha virt. eigenvalues -- 0.22787 0.22933 0.23662 0.27982 0.28958 Alpha virt. eigenvalues -- 0.29509 0.30132 0.33130 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16907 -1.09747 -1.08424 -1.01340 -0.98687 1 1 C 1S 0.01450 -0.23406 -0.22852 0.37697 -0.14699 2 1PX -0.00819 0.06713 0.05702 -0.01953 0.08316 3 1PY 0.00434 -0.05878 -0.05240 0.06447 0.08495 4 1PZ 0.00329 -0.02734 -0.02274 -0.00497 -0.07992 5 2 C 1S 0.03082 -0.25732 -0.22729 0.15684 -0.36436 6 1PX -0.01305 0.00152 -0.01634 0.15066 0.04564 7 1PY 0.01317 -0.09161 -0.07002 0.00104 -0.01878 8 1PZ 0.00072 0.02591 0.03096 -0.09756 -0.02344 9 3 C 1S 0.08469 -0.34098 -0.21314 -0.26371 -0.32140 10 1PX -0.03072 -0.02278 -0.05349 0.15049 0.03516 11 1PY 0.00674 -0.03938 -0.00054 -0.08109 0.18374 12 1PZ -0.00871 0.03799 0.03586 -0.06097 -0.05984 13 4 C 1S 0.06202 -0.34978 -0.19657 -0.28535 0.27760 14 1PX -0.02259 0.00085 -0.05300 0.16800 0.03320 15 1PY -0.01651 0.04965 0.04818 -0.04311 0.19449 16 1PZ 0.00359 0.00432 0.01593 -0.08489 -0.09123 17 5 C 1S 0.02063 -0.26497 -0.21918 0.13701 0.38565 18 1PX -0.00938 0.02915 -0.00017 0.13610 -0.02614 19 1PY -0.00707 0.07732 0.07294 -0.10377 0.01011 20 1PZ 0.00601 -0.04197 -0.02408 -0.05845 0.01539 21 6 C 1S 0.01264 -0.23198 -0.22299 0.36249 0.18726 22 1PX -0.00734 0.07852 0.06550 -0.03522 -0.05503 23 1PY -0.00055 0.00539 0.00983 -0.05216 0.13130 24 1PZ 0.00431 -0.05399 -0.04733 0.03965 -0.00186 25 7 H 1S 0.03978 -0.07232 -0.01053 -0.13630 -0.09899 26 8 H 1S 0.00296 -0.06653 -0.06876 0.14429 -0.05974 27 9 H 1S 0.01094 -0.07786 -0.06983 0.04098 -0.16718 28 10 C 1S 0.08404 -0.17060 -0.06974 -0.29757 -0.31433 29 1PX -0.00204 -0.07018 -0.05285 -0.06623 -0.09904 30 1PY 0.01569 -0.04138 0.00197 -0.05876 0.02088 31 1PZ -0.04004 0.04623 0.02474 0.04116 0.04540 32 11 C 1S 0.04131 -0.20431 -0.04780 -0.35208 0.30563 33 1PX -0.00169 -0.04231 -0.05621 -0.05011 0.08558 34 1PY -0.02957 0.08129 0.01925 0.08255 -0.02184 35 1PZ -0.00311 0.01269 0.00131 -0.01348 -0.04186 36 12 H 1S 0.00587 -0.08341 -0.06665 0.03130 0.17895 37 13 H 1S 0.00244 -0.06529 -0.06631 0.13710 0.07546 38 14 H 1S 0.00986 -0.06895 -0.01642 -0.12423 0.14499 39 15 S 1S 0.62349 0.02760 0.07614 0.03982 -0.00949 40 1PX 0.12239 -0.02819 0.00966 -0.03349 -0.01438 41 1PY 0.00608 -0.25541 0.36500 0.08191 -0.00100 42 1PZ -0.18715 -0.12440 0.08839 -0.04444 -0.04262 43 1D 0 -0.02118 0.01950 -0.03385 -0.01136 -0.00009 44 1D+1 -0.01221 -0.00980 0.00680 -0.00384 -0.00402 45 1D-1 0.05839 0.03742 -0.03962 -0.00508 0.00738 46 1D+2 -0.07956 0.00189 -0.02797 -0.01919 -0.00348 47 1D-2 0.00315 -0.02196 0.03012 0.00459 0.00163 48 16 O 1S 0.38405 -0.31965 0.54527 0.14487 0.02995 49 1PX -0.02348 -0.00818 -0.04518 -0.06658 0.02906 50 1PY -0.22920 0.07855 -0.16797 -0.06663 0.02088 51 1PZ -0.00601 -0.03915 0.02217 -0.03799 0.00614 52 17 O 1S 0.49365 0.36847 -0.39300 -0.03080 0.05542 53 1PX -0.03315 -0.03351 0.02645 -0.00772 -0.00785 54 1PY 0.22236 0.08380 -0.06433 0.00868 0.01195 55 1PZ 0.16096 0.08017 -0.08425 -0.01296 -0.00126 56 18 H 1S 0.02420 -0.08618 -0.00115 -0.15645 0.09372 57 19 H 1S 0.02930 -0.05180 -0.02914 -0.10045 -0.14232 6 7 8 9 10 O O O O O Eigenvalues -- -0.90054 -0.84436 -0.77140 -0.75004 -0.71334 1 1 C 1S 0.31262 0.26219 0.11713 0.12592 0.20549 2 1PX -0.07262 0.16486 0.13288 -0.00482 0.05556 3 1PY -0.14460 0.06582 0.14153 -0.11495 -0.13212 4 1PZ 0.09200 -0.13099 -0.12859 0.03534 0.00362 5 2 C 1S 0.27629 -0.20337 -0.30048 -0.00926 -0.13439 6 1PX 0.16771 0.11224 0.02598 0.14026 0.19801 7 1PY -0.04872 -0.06606 0.18129 -0.07926 -0.05580 8 1PZ -0.09362 -0.06113 -0.06712 -0.07734 -0.11221 9 3 C 1S -0.14674 -0.17106 0.18387 -0.17170 -0.14308 10 1PX 0.14061 -0.22394 -0.00256 -0.04956 -0.10381 11 1PY 0.02220 -0.01667 0.31404 0.05365 0.13722 12 1PZ -0.08297 0.13541 -0.08003 -0.01241 0.04944 13 4 C 1S 0.09164 -0.21227 0.23070 0.10805 0.17590 14 1PX -0.14475 -0.17366 -0.08737 0.06519 0.12011 15 1PY 0.13849 0.12734 -0.24982 0.10385 0.04461 16 1PZ 0.04587 0.07036 0.14057 -0.06652 -0.09882 17 5 C 1S -0.30366 -0.16318 -0.28160 0.08559 0.10882 18 1PX -0.13217 0.15400 -0.05623 -0.12579 -0.20239 19 1PY 0.05971 -0.03990 -0.16840 0.08420 0.08377 20 1PZ 0.06828 -0.09665 0.09136 0.06277 0.11398 21 6 C 1S -0.24857 0.31484 0.09562 -0.15421 -0.20216 22 1PX 0.04562 0.12390 0.07261 -0.04316 -0.06916 23 1PY -0.20769 -0.13931 -0.22937 -0.03828 -0.10484 24 1PZ 0.03043 -0.04337 0.02102 0.04055 0.07923 25 7 H 1S -0.13095 0.21401 -0.06745 0.10312 0.18788 26 8 H 1S 0.15679 0.17380 0.06579 0.09787 0.17347 27 9 H 1S 0.11526 -0.07630 -0.25236 0.01012 -0.07219 28 10 C 1S -0.32458 0.33076 -0.16192 0.09431 0.24565 29 1PX -0.03304 -0.08963 0.05588 -0.15561 -0.12345 30 1PY 0.00059 0.01814 0.14695 -0.00223 0.00015 31 1PZ 0.01365 0.05912 -0.07616 0.03019 0.13412 32 11 C 1S 0.37452 0.26135 -0.14966 -0.06826 -0.21948 33 1PX 0.01007 -0.09735 0.04900 0.14211 0.11467 34 1PY 0.00486 0.05609 -0.17881 -0.03898 -0.12148 35 1PZ -0.00173 0.05458 0.04629 -0.01282 -0.08580 36 12 H 1S -0.12694 -0.06202 -0.24612 0.06317 0.05756 37 13 H 1S -0.11945 0.20022 0.04929 -0.10804 -0.16449 38 14 H 1S 0.17363 0.13010 -0.17622 -0.04968 -0.14004 39 15 S 1S -0.04406 0.02207 0.04103 0.44024 -0.27508 40 1PX -0.01150 0.03043 0.00425 -0.02014 0.01970 41 1PY -0.00200 -0.03905 0.01767 0.00672 0.00132 42 1PZ -0.04555 0.07183 -0.01232 0.08307 -0.00124 43 1D 0 0.00012 0.00728 -0.00234 -0.00024 0.00057 44 1D+1 -0.00430 0.00489 -0.00017 0.00453 0.00092 45 1D-1 0.00888 0.00414 -0.00183 -0.01374 -0.00275 46 1D+2 -0.00155 0.01059 0.00058 0.00595 -0.00616 47 1D-2 0.00218 -0.00084 0.00233 0.00045 -0.00126 48 16 O 1S 0.05732 -0.03815 -0.08175 -0.43788 0.25480 49 1PX 0.04837 0.05537 -0.01599 -0.08303 0.00867 50 1PY 0.04943 0.04159 -0.06679 -0.27245 0.12807 51 1PZ 0.01894 0.06310 -0.01192 0.00616 -0.04005 52 17 O 1S 0.06755 -0.00714 -0.04822 -0.42192 0.27611 53 1PX -0.00509 0.00855 -0.00189 -0.03605 0.03469 54 1PY 0.00359 -0.00897 0.02082 0.14655 -0.13382 55 1PZ -0.01014 0.01986 0.00512 0.14731 -0.10636 56 18 H 1S 0.16171 0.18936 -0.07500 -0.08922 -0.17866 57 19 H 1S -0.14409 0.16197 -0.17557 0.06947 0.15356 11 12 13 14 15 O O O O O Eigenvalues -- -0.63115 -0.60890 -0.58891 -0.56806 -0.54575 1 1 C 1S 0.03365 -0.02663 0.18315 -0.02219 -0.02854 2 1PX 0.26314 -0.10557 0.11288 -0.03937 0.11201 3 1PY -0.21023 -0.25229 -0.13288 0.01342 -0.09897 4 1PZ -0.11731 0.14538 -0.04724 -0.06470 -0.00937 5 2 C 1S 0.00955 0.08001 -0.18002 0.01466 0.00298 6 1PX -0.10298 0.20160 0.04011 -0.07164 -0.01690 7 1PY -0.22860 -0.19363 0.18140 -0.05901 -0.07686 8 1PZ 0.12917 -0.07388 -0.09919 -0.06433 0.08429 9 3 C 1S 0.10166 -0.03025 0.20267 -0.06060 0.01433 10 1PX -0.14355 -0.08892 -0.15884 -0.08951 0.10172 11 1PY -0.06164 0.26467 -0.03212 -0.06627 0.10606 12 1PZ 0.09999 -0.00757 0.05723 -0.19192 -0.00010 13 4 C 1S 0.09253 -0.02364 -0.20711 0.01894 0.08005 14 1PX -0.12840 -0.16222 0.10928 -0.12056 0.08029 15 1PY 0.15400 -0.16901 -0.14262 -0.02443 -0.10735 16 1PZ 0.02896 0.16907 -0.06435 -0.21237 0.04132 17 5 C 1S 0.00084 0.08344 0.17250 -0.01937 0.00456 18 1PX -0.01819 0.23018 -0.00174 -0.08350 -0.02510 19 1PY 0.27136 0.04105 0.20572 -0.06183 -0.00303 20 1PZ -0.07436 -0.16551 -0.07817 -0.05418 0.05506 21 6 C 1S 0.04333 -0.02876 -0.19097 0.02411 -0.00368 22 1PX 0.30167 -0.02619 -0.12936 -0.02361 0.09872 23 1PY 0.00624 0.30253 -0.03407 -0.03495 0.04665 24 1PZ -0.20769 -0.07181 0.08604 -0.05962 -0.04895 25 7 H 1S -0.18956 0.13885 -0.12178 -0.09551 0.04418 26 8 H 1S 0.24954 0.03260 0.21749 -0.02588 0.09105 27 9 H 1S 0.17756 0.11068 -0.23702 0.03801 0.07580 28 10 C 1S -0.06891 -0.06110 -0.03066 -0.03391 -0.00468 29 1PX 0.25083 -0.07910 0.25029 -0.09803 -0.05888 30 1PY -0.01740 0.31348 0.13167 -0.11179 -0.02992 31 1PZ -0.14586 -0.01141 -0.21794 -0.18299 0.10774 32 11 C 1S -0.05766 -0.05689 0.00647 -0.05884 -0.03756 33 1PX 0.22875 -0.15658 -0.22033 -0.07185 -0.09263 34 1PY -0.13932 -0.22799 0.26865 -0.14877 -0.01849 35 1PZ -0.10423 0.21938 -0.00945 -0.23613 0.04220 36 12 H 1S 0.18009 0.11662 0.24410 -0.04440 -0.01734 37 13 H 1S 0.25673 0.02985 -0.20497 0.02007 0.08011 38 14 H 1S -0.06657 -0.23136 0.16993 -0.03829 -0.04234 39 15 S 1S -0.04075 -0.01071 0.03137 0.01717 0.07180 40 1PX 0.00230 0.06852 0.03955 0.37736 -0.26182 41 1PY 0.04615 -0.00088 -0.05290 -0.21230 -0.30137 42 1PZ -0.08788 0.10305 0.00209 0.18231 -0.05333 43 1D 0 -0.00351 -0.00382 0.00401 -0.00588 0.02446 44 1D+1 -0.00331 0.00348 -0.00093 -0.01544 0.01202 45 1D-1 -0.01401 0.01580 0.01153 0.01841 0.05641 46 1D+2 -0.00192 0.00293 0.01083 0.03604 -0.00807 47 1D-2 0.00316 0.00661 -0.00605 0.00138 -0.02882 48 16 O 1S -0.01287 -0.02745 0.01925 0.09799 0.26682 49 1PX -0.02347 0.07617 0.05208 0.47730 -0.09215 50 1PY -0.06479 -0.02041 0.07944 0.13977 0.48853 51 1PZ -0.10973 0.15471 0.03164 0.15031 -0.01999 52 17 O 1S 0.00670 0.06286 -0.07073 -0.12341 -0.26311 53 1PX 0.00543 0.05143 0.01029 0.26256 -0.34693 54 1PY 0.01709 -0.06391 0.05975 0.02657 0.20922 55 1PZ -0.05143 0.00268 0.07072 0.29179 0.33966 56 18 H 1S -0.19216 0.16173 0.09540 -0.12289 0.05248 57 19 H 1S -0.07627 -0.20694 -0.17404 0.03447 0.05018 16 17 18 19 20 O O O O O Eigenvalues -- -0.53564 -0.52470 -0.51729 -0.50977 -0.49447 1 1 C 1S -0.01703 0.02550 -0.05497 -0.05257 0.00582 2 1PX 0.19800 -0.22013 0.15606 -0.11358 0.07910 3 1PY -0.02590 0.09361 -0.14380 -0.00011 0.34352 4 1PZ -0.12283 0.12236 -0.02632 0.03086 0.00071 5 2 C 1S 0.00931 0.06617 0.02334 0.05228 0.07074 6 1PX -0.19457 0.07706 -0.07168 0.06285 -0.06446 7 1PY 0.01754 0.41148 -0.02487 -0.13389 -0.03767 8 1PZ 0.11691 -0.15918 0.10476 -0.04561 0.22148 9 3 C 1S 0.02570 0.05195 0.03663 0.02012 -0.04621 10 1PX 0.17183 0.18600 0.22089 -0.14612 0.02450 11 1PY -0.05032 -0.01769 0.14437 0.08203 -0.14301 12 1PZ -0.12743 -0.10012 -0.10103 0.01524 0.21953 13 4 C 1S 0.03323 -0.04022 0.02949 -0.00831 -0.05409 14 1PX 0.18267 -0.14706 0.20711 0.02429 0.13489 15 1PY -0.08271 0.03410 -0.25733 -0.04024 0.23728 16 1PZ -0.06394 0.06618 -0.03461 -0.12534 0.01827 17 5 C 1S 0.02996 -0.06700 -0.00458 -0.06815 0.03714 18 1PX -0.15569 0.02089 -0.09376 -0.06787 -0.08250 19 1PY 0.11854 0.42153 0.02068 -0.12044 0.17488 20 1PZ 0.09030 -0.15821 0.08083 0.00583 0.15663 21 6 C 1S -0.03138 -0.03297 -0.02365 0.05750 0.02884 22 1PX 0.16150 0.26678 0.19313 0.03628 0.05244 23 1PY -0.10883 -0.06371 0.04324 0.02059 -0.28126 24 1PZ 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77681 42 1PZ 0.00000 0.85209 43 1D 0 0.00000 0.00000 0.06889 44 1D+1 0.00000 0.00000 0.00000 0.01764 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.13754 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.17773 47 1D-2 0.00000 0.07582 48 16 O 1S 0.00000 0.00000 1.88430 49 1PX 0.00000 0.00000 0.00000 1.61366 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42715 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70614 52 17 O 1S 0.00000 1.87421 53 1PX 0.00000 0.00000 1.63867 54 1PY 0.00000 0.00000 0.00000 1.48026 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61446 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85311 57 19 H 1S 0.00000 0.82812 Gross orbital populations: 1 1 1 C 1S 1.10791 2 1PX 0.99767 3 1PY 1.00554 4 1PZ 0.94650 5 2 C 1S 1.11256 6 1PX 1.01275 7 1PY 1.06879 8 1PZ 1.05173 9 3 C 1S 1.08825 10 1PX 0.90083 11 1PY 0.92970 12 1PZ 0.88397 13 4 C 1S 1.08673 14 1PX 1.01347 15 1PY 0.99425 16 1PZ 1.07548 17 5 C 1S 1.10817 18 1PX 0.96003 19 1PY 1.04494 20 1PZ 0.95780 21 6 C 1S 1.10537 22 1PX 1.06257 23 1PY 0.98818 24 1PZ 1.06014 25 7 H 1S 0.82993 26 8 H 1S 0.85876 27 9 H 1S 0.83938 28 10 C 1S 1.12685 29 1PX 1.09768 30 1PY 1.16681 31 1PZ 1.14495 32 11 C 1S 1.13763 33 1PX 0.92013 34 1PY 1.02233 35 1PZ 0.99278 36 12 H 1S 0.85875 37 13 H 1S 0.84700 38 14 H 1S 0.85413 39 15 S 1S 1.87991 40 1PX 0.83307 41 1PY 0.77681 42 1PZ 0.85209 43 1D 0 0.06889 44 1D+1 0.01764 45 1D-1 0.13754 46 1D+2 0.17773 47 1D-2 0.07582 48 16 O 1S 1.88430 49 1PX 1.61366 50 1PY 1.42715 51 1PZ 1.70614 52 17 O 1S 1.87421 53 1PX 1.63867 54 1PY 1.48026 55 1PZ 1.61446 56 18 H 1S 0.85311 57 19 H 1S 0.82812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169928 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216257 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858763 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839378 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.072869 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858748 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854131 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819504 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607615 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853109 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828116 Mulliken charges: 1 1 C -0.057616 2 C -0.245828 3 C 0.197254 4 C -0.169928 5 C -0.070934 6 C -0.216257 7 H 0.170074 8 H 0.141237 9 H 0.160622 10 C -0.536285 11 C -0.072869 12 H 0.141252 13 H 0.153000 14 H 0.145869 15 S 1.180496 16 O -0.631248 17 O -0.607615 18 H 0.146891 19 H 0.171884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083621 2 C -0.085206 3 C 0.197254 4 C -0.169928 5 C 0.070318 6 C -0.063256 10 C -0.194327 11 C 0.219891 15 S 1.180496 16 O -0.631248 17 O -0.607615 APT charges: 1 1 C 0.097815 2 C -0.377387 3 C 0.430272 4 C -0.443071 5 C 0.029200 6 C -0.411586 7 H 0.182972 8 H 0.170301 9 H 0.180923 10 C -0.817765 11 C 0.118025 12 H 0.157485 13 H 0.194617 14 H 0.180779 15 S 1.109851 16 O -0.560758 17 O -0.587857 18 H 0.125610 19 H 0.220538 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.268116 2 C -0.196464 3 C 0.430272 4 C -0.443071 5 C 0.186685 6 C -0.216968 10 C -0.414255 11 C 0.424414 15 S 1.109851 16 O -0.560758 17 O -0.587857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 1.5023 Z= 2.2662 Tot= 2.7189 N-N= 3.411731248726D+02 E-N=-6.109317714003D+02 KE=-3.439937021489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169065 -0.906505 2 O -1.097465 -1.032478 3 O -1.084243 -0.945638 4 O -1.013399 -1.014842 5 O -0.986871 -1.004288 6 O -0.900541 -0.909934 7 O -0.844360 -0.861714 8 O -0.771400 -0.776789 9 O -0.750040 -0.652995 10 O -0.713343 -0.690547 11 O -0.631153 -0.622642 12 O -0.608902 -0.580490 13 O -0.588912 -0.605610 14 O -0.568060 -0.457156 15 O -0.545755 -0.405922 16 O -0.535639 -0.429805 17 O -0.524699 -0.526176 18 O -0.517286 -0.450399 19 O -0.509766 -0.515522 20 O -0.494467 -0.485183 21 O -0.477978 -0.439090 22 O -0.453470 -0.430424 23 O -0.444082 -0.349238 24 O -0.431883 -0.407094 25 O -0.427212 -0.315232 26 O -0.396963 -0.382618 27 O -0.374723 -0.370049 28 O -0.342921 -0.289438 29 O -0.307989 -0.341866 30 V -0.030420 -0.296915 31 V -0.013814 -0.160345 32 V 0.019546 -0.126723 33 V 0.033126 -0.274721 34 V 0.045825 -0.211495 35 V 0.094725 -0.194915 36 V 0.102954 -0.077127 37 V 0.144166 -0.215938 38 V 0.145950 -0.210395 39 V 0.162720 -0.227759 40 V 0.172359 -0.198371 41 V 0.184231 -0.223855 42 V 0.188828 -0.202507 43 V 0.195563 -0.213364 44 V 0.208334 -0.226630 45 V 0.209912 -0.232591 46 V 0.212282 -0.259075 47 V 0.215974 -0.240640 48 V 0.217006 -0.243014 49 V 0.225487 -0.220679 50 V 0.227870 -0.215390 51 V 0.229332 -0.234053 52 V 0.236623 -0.245399 53 V 0.279820 -0.062692 54 V 0.289583 -0.120873 55 V 0.295089 -0.097752 56 V 0.301321 -0.102360 57 V 0.331297 -0.038973 Total kinetic energy from orbitals=-3.439937021489D+01 Exact polarizability: 131.043 -1.928 124.045 -17.043 -3.353 64.006 Approx polarizability: 100.241 -4.475 122.658 -18.264 2.121 54.123 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 --- -408.1853 -0.1919 -0.0428 -0.0103 3.2895 16.8780 Low frequencies --- 21.6931 65.4845 83.9856 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 50.5016612 14.7886340 44.4856203 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 -- -408.1852 65.3798 83.9269 Red. masses -- 7.9855 7.7471 5.1455 Frc consts -- 0.7839 0.0195 0.0214 IR Inten -- 31.0720 1.7168 0.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.13 0.07 0.02 0.21 0.04 0.20 2 6 0.02 -0.02 -0.02 0.04 0.00 -0.13 0.20 0.02 0.18 3 6 -0.01 -0.02 0.07 0.03 -0.02 -0.10 0.06 -0.04 0.00 4 6 0.02 0.08 0.05 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.04 0.00 -0.03 0.16 0.08 0.14 -0.07 -0.07 -0.16 6 6 0.00 0.01 -0.02 0.21 0.12 0.18 0.04 -0.02 -0.02 7 1 -0.05 0.01 -0.08 0.07 -0.06 -0.04 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.15 0.08 0.01 0.33 0.10 0.36 9 1 0.01 -0.03 -0.02 -0.03 -0.05 -0.27 0.31 0.06 0.33 10 6 0.23 -0.01 0.27 0.03 -0.04 -0.11 0.05 -0.08 -0.04 11 6 0.36 0.18 0.25 0.02 -0.02 -0.06 0.00 -0.06 -0.02 12 1 0.03 0.00 -0.03 0.21 0.12 0.24 -0.20 -0.12 -0.32 13 1 0.00 -0.03 -0.03 0.30 0.18 0.32 0.01 -0.02 -0.07 14 1 0.38 0.23 0.35 0.04 -0.01 -0.04 -0.04 -0.07 -0.04 15 16 -0.09 0.00 -0.13 -0.10 0.02 0.03 -0.07 0.02 -0.01 16 8 -0.31 -0.12 -0.17 0.08 -0.03 -0.14 -0.08 0.03 0.12 17 8 -0.03 -0.04 -0.02 -0.44 -0.16 0.15 -0.17 0.14 -0.17 18 1 -0.09 -0.04 -0.15 -0.04 -0.05 -0.11 0.09 -0.04 0.05 19 1 0.18 0.00 0.26 0.02 -0.06 -0.16 0.09 -0.08 -0.02 4 5 6 A A A Frequencies -- 122.3617 173.7222 214.9625 Red. masses -- 6.8058 8.7852 4.6957 Frc consts -- 0.0600 0.1562 0.1278 IR Inten -- 3.4910 1.7862 29.9512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 -0.14 -0.04 -0.08 -0.01 -0.02 -0.07 2 6 0.09 0.03 0.15 -0.07 0.07 0.05 0.00 -0.06 -0.06 3 6 0.04 -0.02 0.14 0.03 0.14 0.10 0.05 -0.05 0.08 4 6 -0.02 -0.01 0.14 0.08 0.11 0.06 -0.08 -0.08 -0.04 5 6 -0.16 0.01 -0.02 0.11 0.05 0.09 -0.03 -0.01 0.05 6 6 -0.20 0.01 -0.17 -0.02 -0.04 -0.02 0.04 0.04 0.09 7 1 -0.07 -0.12 0.03 0.00 0.21 0.03 0.17 0.02 0.22 8 1 -0.03 0.07 -0.08 -0.27 -0.12 -0.20 -0.06 -0.02 -0.19 9 1 0.24 0.06 0.28 -0.12 0.09 0.09 -0.03 -0.09 -0.17 10 6 0.02 -0.08 0.08 0.02 0.17 0.10 0.21 -0.02 0.33 11 6 -0.06 -0.04 0.17 0.03 0.11 -0.08 -0.19 -0.14 -0.18 12 1 -0.24 0.00 -0.06 0.24 0.07 0.18 -0.03 0.01 0.11 13 1 -0.34 0.00 -0.36 -0.02 -0.10 -0.04 0.11 0.11 0.22 14 1 -0.06 -0.01 0.23 0.00 0.03 -0.21 -0.22 -0.18 -0.27 15 16 0.10 0.07 -0.11 0.10 -0.18 0.03 0.00 0.06 -0.02 16 8 0.29 0.02 -0.18 0.07 -0.16 0.16 -0.01 0.06 -0.08 17 8 -0.20 -0.11 0.04 -0.29 0.07 -0.38 0.00 0.10 -0.05 18 1 -0.05 -0.09 0.17 0.03 0.19 -0.08 -0.11 -0.05 -0.11 19 1 0.03 -0.09 0.02 0.04 0.19 0.20 0.25 0.02 0.44 7 8 9 A A A Frequencies -- 245.9454 290.8279 304.0275 Red. masses -- 4.0404 12.6690 9.3342 Frc consts -- 0.1440 0.6313 0.5083 IR Inten -- 2.5202 91.2374 32.9285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.03 0.04 0.06 -0.03 -0.06 -0.03 2 6 0.15 0.04 0.16 -0.01 -0.01 -0.01 0.04 -0.01 0.07 3 6 0.10 0.02 0.10 -0.05 -0.05 -0.03 0.00 -0.01 0.00 4 6 0.09 0.01 0.10 -0.03 -0.01 0.05 -0.07 0.01 0.01 5 6 0.14 0.04 0.17 -0.06 0.00 -0.01 0.01 -0.02 0.10 6 6 -0.04 -0.04 -0.11 -0.05 0.02 -0.02 -0.05 -0.04 0.01 7 1 -0.05 -0.08 -0.09 0.05 -0.17 0.16 -0.07 -0.33 0.03 8 1 -0.14 -0.09 -0.29 0.11 0.08 0.15 -0.05 -0.06 -0.07 9 1 0.28 0.10 0.34 0.02 -0.02 -0.03 0.10 0.02 0.18 10 6 -0.01 -0.04 -0.09 -0.06 -0.11 -0.05 -0.01 -0.19 -0.11 11 6 -0.04 -0.05 -0.11 0.08 0.05 0.04 -0.03 0.07 -0.12 12 1 0.28 0.10 0.38 -0.13 -0.02 -0.07 0.11 0.01 0.21 13 1 -0.12 -0.06 -0.24 -0.11 0.01 -0.11 -0.06 -0.03 0.00 14 1 -0.06 -0.11 -0.22 0.22 0.09 0.12 0.08 0.03 -0.19 15 16 -0.14 0.01 -0.01 0.00 -0.08 0.36 0.34 0.05 0.04 16 8 -0.07 0.00 -0.04 0.06 -0.10 -0.55 -0.42 0.17 -0.05 17 8 0.07 0.03 0.02 0.05 0.33 -0.18 -0.15 -0.05 0.05 18 1 -0.08 0.00 -0.15 -0.20 -0.02 -0.21 -0.15 0.16 -0.23 19 1 -0.02 -0.06 -0.18 -0.04 -0.15 -0.15 0.04 -0.27 -0.31 10 11 12 A A A Frequencies -- 352.4549 421.4141 438.0017 Red. masses -- 2.7722 2.6736 2.5431 Frc consts -- 0.2029 0.2797 0.2875 IR Inten -- 16.6309 3.9322 6.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.06 -0.10 -0.01 0.10 -0.01 0.15 2 6 0.04 -0.03 0.02 -0.03 0.06 0.05 -0.09 -0.02 -0.12 3 6 0.06 -0.01 -0.04 0.05 0.16 -0.02 0.01 0.05 -0.06 4 6 0.04 -0.01 -0.03 -0.01 0.14 -0.09 0.06 0.09 0.10 5 6 0.05 0.01 0.00 0.04 -0.01 -0.08 0.07 0.01 0.07 6 6 0.02 -0.02 -0.01 0.04 -0.08 0.09 -0.09 -0.08 -0.11 7 1 0.11 0.43 -0.12 -0.05 -0.35 0.06 0.12 -0.08 0.14 8 1 0.02 -0.02 -0.03 -0.19 -0.19 -0.11 0.30 0.07 0.48 9 1 0.04 -0.01 0.05 -0.13 0.10 0.12 -0.22 -0.04 -0.22 10 6 -0.02 0.23 -0.04 0.12 -0.11 -0.05 0.08 -0.01 0.02 11 6 -0.10 -0.17 0.16 -0.12 0.01 0.09 -0.09 -0.01 -0.02 12 1 0.07 0.02 0.03 0.12 -0.06 -0.16 0.12 0.00 0.06 13 1 0.02 -0.03 -0.02 0.15 -0.11 0.22 -0.31 -0.19 -0.43 14 1 -0.26 -0.05 0.37 -0.32 0.10 0.25 -0.16 -0.02 -0.04 15 16 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.10 0.03 -0.07 0.02 -0.01 -0.02 -0.02 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.05 -0.46 0.20 -0.03 -0.24 0.18 -0.12 -0.06 -0.04 19 1 -0.18 0.32 0.15 0.35 -0.21 -0.21 0.11 -0.05 -0.08 13 14 15 A A A Frequencies -- 450.1829 493.6037 558.9345 Red. masses -- 2.8836 4.8906 6.7562 Frc consts -- 0.3443 0.7021 1.2436 IR Inten -- 9.5934 1.2261 1.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.10 0.17 0.05 0.23 -0.07 -0.15 2 6 -0.02 -0.02 -0.07 -0.14 0.15 0.01 0.10 0.31 -0.14 3 6 0.15 0.05 0.20 -0.14 0.04 0.14 -0.15 0.06 0.05 4 6 0.11 0.04 0.20 0.17 -0.08 -0.05 -0.15 0.03 0.07 5 6 -0.10 -0.06 -0.10 0.16 0.03 -0.11 -0.01 -0.34 0.11 6 6 0.05 0.02 0.07 0.16 0.05 -0.14 0.23 -0.11 -0.12 7 1 0.00 0.01 -0.01 -0.25 -0.31 0.22 -0.13 0.02 0.10 8 1 -0.08 -0.05 -0.19 -0.17 0.06 0.16 0.10 -0.23 -0.01 9 1 -0.23 -0.11 -0.40 -0.09 0.09 -0.10 0.13 0.31 -0.08 10 6 -0.02 0.04 -0.08 -0.13 -0.12 0.12 -0.13 0.02 0.10 11 6 -0.01 -0.02 -0.02 0.07 -0.22 -0.01 -0.11 0.11 0.08 12 1 -0.35 -0.17 -0.46 0.05 0.05 -0.08 0.00 -0.31 0.12 13 1 0.04 0.05 0.07 0.16 -0.11 -0.17 0.16 0.15 -0.12 14 1 -0.10 -0.14 -0.24 -0.12 -0.17 0.07 -0.06 0.12 0.11 15 16 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 -0.05 0.02 -0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.01 0.10 0.00 0.14 -0.39 0.06 -0.13 0.12 0.07 19 1 -0.16 0.01 -0.27 0.00 -0.20 -0.05 -0.11 0.03 0.14 16 17 18 A A A Frequencies -- 706.4951 719.7282 748.4309 Red. masses -- 1.7096 1.4569 1.1039 Frc consts -- 0.5028 0.4447 0.3643 IR Inten -- 0.4395 27.4886 7.3688 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 -0.01 -0.01 0.01 0.01 0.02 0.01 0.00 0.02 3 6 0.08 0.03 0.15 -0.07 -0.02 -0.10 0.02 0.00 0.03 4 6 -0.09 -0.04 -0.12 0.07 0.04 0.11 -0.02 -0.01 -0.03 5 6 0.02 0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 6 6 -0.02 -0.01 -0.03 0.03 0.01 0.03 0.01 0.01 0.01 7 1 -0.41 -0.02 -0.47 -0.27 0.04 -0.39 0.16 -0.01 0.21 8 1 -0.03 -0.02 -0.07 -0.10 -0.05 -0.13 -0.07 -0.03 -0.11 9 1 -0.27 -0.13 -0.44 0.02 0.02 0.04 -0.06 -0.03 -0.09 10 6 -0.02 -0.02 -0.06 0.00 -0.03 -0.02 0.00 0.02 0.01 11 6 0.01 0.02 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.05 12 1 0.10 0.05 0.16 -0.20 -0.09 -0.31 -0.07 -0.04 -0.11 13 1 -0.11 -0.04 -0.16 -0.06 -0.04 -0.11 -0.07 -0.03 -0.12 14 1 0.04 0.08 0.12 0.14 0.05 0.11 0.39 0.26 0.45 15 16 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.04 0.01 -0.23 -0.09 -0.20 -0.40 -0.23 -0.35 19 1 0.23 0.04 0.33 0.32 0.07 0.54 -0.16 -0.03 -0.26 19 20 21 A A A Frequencies -- 811.9408 822.6286 847.5200 Red. masses -- 1.2863 5.8000 2.9455 Frc consts -- 0.4996 2.3125 1.2465 IR Inten -- 29.5274 3.5729 65.4376 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.23 0.25 0.08 -0.02 0.01 0.00 2 6 0.03 0.02 0.05 -0.09 -0.17 0.12 -0.04 0.12 0.00 3 6 -0.03 -0.01 -0.06 0.11 -0.05 -0.06 0.05 0.08 -0.04 4 6 -0.02 -0.02 -0.04 -0.10 0.02 0.06 0.03 -0.11 0.02 5 6 0.03 0.02 0.05 0.02 -0.23 0.05 -0.08 -0.05 0.05 6 6 0.03 0.01 0.05 0.27 0.06 -0.20 -0.06 -0.02 0.02 7 1 0.17 0.01 0.19 0.28 0.15 -0.12 0.11 -0.13 0.20 8 1 -0.28 -0.12 -0.42 -0.27 0.15 0.14 -0.01 -0.02 0.14 9 1 -0.14 -0.06 -0.21 0.02 -0.22 0.00 -0.12 0.13 0.02 10 6 0.00 0.00 0.02 0.14 0.00 -0.09 0.06 0.05 -0.05 11 6 0.01 0.02 0.02 -0.11 0.11 0.06 0.06 -0.08 0.01 12 1 -0.17 -0.07 -0.24 -0.08 -0.16 0.16 -0.07 0.00 0.16 13 1 -0.33 -0.14 -0.47 0.28 -0.05 -0.16 0.01 0.12 0.15 14 1 -0.13 -0.06 -0.12 0.02 0.06 -0.02 0.56 0.00 0.14 15 16 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.02 16 8 -0.01 0.03 -0.02 0.00 0.03 -0.01 0.00 0.21 -0.03 17 8 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.12 -0.08 18 1 0.23 0.10 0.20 -0.13 0.30 0.04 0.13 0.15 0.05 19 1 -0.04 -0.01 -0.03 0.08 0.06 0.02 0.52 0.00 0.14 22 23 24 A A A Frequencies -- 882.9632 896.2907 948.4143 Red. masses -- 4.4677 1.5161 1.5117 Frc consts -- 2.0522 0.7176 0.8012 IR Inten -- 39.9014 4.1398 3.9490 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.03 -0.04 -0.01 -0.06 0.04 -0.02 0.02 2 6 0.07 -0.17 0.01 -0.06 -0.05 -0.09 0.01 -0.08 -0.02 3 6 -0.02 -0.08 0.08 0.04 0.02 0.07 -0.02 0.02 -0.01 4 6 0.03 0.12 0.01 -0.03 -0.02 -0.06 -0.02 -0.01 0.00 5 6 0.10 0.12 -0.12 0.04 0.01 0.08 0.02 0.04 -0.08 6 6 0.02 -0.01 -0.05 0.04 0.02 0.06 0.05 0.02 0.00 7 1 0.04 0.03 0.15 -0.15 -0.07 -0.06 -0.33 -0.29 0.14 8 1 0.20 0.09 0.00 0.21 0.10 0.28 -0.03 -0.02 -0.18 9 1 0.13 -0.22 -0.12 0.35 0.12 0.50 0.10 -0.04 0.11 10 6 -0.14 -0.10 0.09 0.00 0.02 0.00 -0.04 0.09 0.03 11 6 -0.09 0.16 -0.01 0.01 0.02 -0.01 -0.06 -0.04 0.09 12 1 0.24 0.08 -0.14 -0.28 -0.12 -0.37 0.17 0.09 0.12 13 1 0.22 -0.09 0.17 -0.21 -0.07 -0.31 -0.04 -0.11 -0.15 14 1 -0.10 0.33 0.30 -0.04 0.05 0.06 0.33 -0.19 -0.21 15 16 -0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.02 0.24 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.02 -0.14 -0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.04 0.04 0.11 0.09 -0.04 0.06 -0.25 0.46 -0.12 19 1 -0.22 0.01 0.37 0.06 -0.02 -0.05 0.28 -0.07 -0.18 25 26 27 A A A Frequencies -- 959.5292 961.9739 984.6692 Red. masses -- 1.5446 1.5278 1.6796 Frc consts -- 0.8379 0.8330 0.9595 IR Inten -- 3.1772 2.5747 2.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.04 0.04 0.05 -0.08 -0.04 -0.13 2 6 0.06 -0.08 0.06 -0.03 -0.06 -0.05 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.00 -0.02 4 6 0.01 0.00 0.00 0.04 0.02 0.03 0.02 0.01 0.02 5 6 0.02 -0.02 0.09 -0.10 -0.08 -0.05 -0.05 -0.03 -0.06 6 6 -0.03 0.00 -0.07 0.02 0.02 0.04 0.07 0.03 0.10 7 1 -0.31 -0.34 0.23 -0.17 -0.12 0.02 0.02 -0.05 0.10 8 1 0.14 0.12 0.01 -0.16 -0.02 -0.34 0.36 0.17 0.50 9 1 -0.09 -0.16 -0.25 0.21 0.02 0.23 -0.21 -0.11 -0.33 10 6 -0.04 0.11 0.02 -0.01 0.04 0.01 -0.02 0.01 0.00 11 6 0.02 0.02 -0.04 0.04 0.03 -0.08 0.01 0.00 -0.01 12 1 -0.26 -0.11 -0.24 0.22 0.09 0.46 0.16 0.07 0.25 13 1 0.17 0.19 0.25 -0.17 0.05 -0.21 -0.27 -0.10 -0.40 14 1 -0.17 0.08 0.08 -0.25 0.17 0.19 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.14 -0.19 0.08 0.14 -0.39 0.05 0.00 -0.05 -0.01 19 1 0.37 -0.08 -0.21 0.14 -0.03 -0.08 0.09 0.00 0.03 28 29 30 A A A Frequencies -- 1024.8328 1065.9907 1107.6135 Red. masses -- 1.3532 1.3123 1.7861 Frc consts -- 0.8374 0.8786 1.2910 IR Inten -- 119.7816 5.0795 5.3977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.16 -0.02 2 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.05 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.03 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.12 0.09 7 1 0.46 -0.04 0.56 0.03 -0.01 0.05 -0.05 -0.03 0.01 8 1 -0.01 0.01 -0.05 0.00 0.00 0.00 0.06 0.27 -0.11 9 1 0.08 0.00 0.08 0.00 0.00 -0.01 0.51 -0.13 -0.31 10 6 -0.09 -0.01 -0.09 0.00 0.01 -0.01 0.00 0.02 0.01 11 6 0.00 0.02 0.01 0.08 0.02 0.07 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.03 -0.02 -0.01 0.47 -0.23 -0.27 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.02 -0.32 0.11 14 1 -0.02 0.02 0.01 -0.42 -0.23 -0.40 0.05 -0.02 -0.03 15 16 0.00 0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 16 8 -0.02 -0.06 0.00 0.03 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 0.03 0.03 0.01 -0.05 -0.04 0.00 0.01 0.00 18 1 -0.01 -0.01 0.00 -0.53 -0.31 -0.44 -0.03 0.04 -0.01 19 1 0.40 0.06 0.52 0.06 0.00 0.03 0.05 -0.01 -0.04 31 32 33 A A A Frequencies -- 1167.9609 1184.9389 1194.6019 Red. masses -- 1.3540 11.4962 1.0589 Frc consts -- 1.0882 9.5104 0.8903 IR Inten -- 6.8195 203.5869 1.8698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.02 0.01 0.01 -0.04 0.00 4 6 0.04 0.05 -0.05 -0.01 0.04 0.01 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.01 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.02 0.02 0.02 -0.02 -0.02 -0.03 0.02 8 1 0.29 0.40 -0.31 0.11 0.17 -0.12 -0.32 -0.43 0.34 9 1 -0.28 0.05 0.17 -0.08 0.04 0.09 0.23 -0.10 -0.13 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 11 6 0.00 -0.04 0.02 -0.05 -0.08 -0.05 -0.01 0.00 0.01 12 1 0.27 -0.16 -0.14 0.19 -0.09 -0.10 0.25 -0.07 -0.15 13 1 -0.15 0.53 -0.06 -0.05 0.19 -0.02 -0.17 0.62 -0.07 14 1 0.15 -0.09 -0.08 0.23 0.05 0.18 0.03 0.00 -0.01 15 16 0.00 -0.02 -0.01 -0.01 0.35 0.16 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.06 -0.29 0.02 0.00 0.00 0.00 17 8 0.00 0.02 0.02 0.09 -0.40 -0.34 0.00 0.00 0.00 18 1 -0.03 0.04 -0.02 0.30 0.20 0.24 -0.01 0.04 0.00 19 1 -0.17 0.02 0.09 -0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1273.5786 1310.0702 1321.2055 Red. masses -- 1.3186 1.1644 1.1868 Frc consts -- 1.2602 1.1774 1.2205 IR Inten -- 1.4320 20.0474 29.1549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.03 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.03 0.03 -0.04 0.05 0.01 4 6 0.05 0.06 -0.06 -0.02 -0.05 0.03 -0.05 0.02 0.02 5 6 0.01 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.01 6 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.05 -0.02 7 1 0.09 0.11 -0.06 0.27 0.43 -0.24 0.15 0.24 -0.12 8 1 0.05 0.05 -0.05 0.13 0.16 -0.14 -0.03 -0.08 0.05 9 1 0.58 -0.24 -0.31 0.06 -0.02 -0.04 0.10 -0.06 -0.05 10 6 0.00 -0.03 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.16 0.32 0.07 0.00 -0.04 0.21 -0.07 -0.12 13 1 -0.04 0.09 0.00 -0.05 0.20 -0.03 0.07 -0.17 0.00 14 1 0.10 -0.05 -0.03 -0.23 0.10 0.16 0.45 -0.20 -0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.05 0.19 -0.04 0.15 -0.56 0.15 19 1 -0.07 0.00 0.02 0.51 -0.21 -0.34 0.19 -0.09 -0.14 37 38 39 A A A Frequencies -- 1361.3573 1382.7399 1450.8285 Red. masses -- 1.9464 1.9573 6.5067 Frc consts -- 2.1253 2.2049 8.0694 IR Inten -- 5.6158 13.7577 14.9303 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.14 -0.04 -0.02 0.18 -0.04 2 6 0.08 -0.10 -0.03 0.05 -0.02 -0.03 0.18 -0.16 -0.07 3 6 -0.05 0.10 0.01 0.04 -0.09 0.00 -0.13 0.34 -0.01 4 6 0.06 0.05 -0.07 0.07 0.06 -0.06 -0.22 -0.24 0.22 5 6 -0.09 -0.04 0.08 0.05 -0.02 -0.02 0.21 0.03 -0.16 6 6 -0.03 0.07 0.00 -0.03 -0.12 0.06 -0.06 -0.16 0.09 7 1 0.14 0.25 -0.11 0.04 0.19 -0.10 0.05 0.03 -0.01 8 1 -0.24 -0.32 0.25 -0.13 -0.08 0.11 -0.26 -0.20 0.23 9 1 -0.17 0.01 0.11 -0.43 0.17 0.23 -0.07 -0.01 0.05 10 6 -0.05 -0.04 0.03 -0.07 -0.01 0.06 0.06 -0.02 -0.03 11 6 0.05 -0.08 0.00 -0.06 0.06 0.03 0.04 0.00 -0.03 12 1 0.15 -0.11 -0.07 -0.45 0.14 0.26 -0.03 0.05 0.01 13 1 0.10 -0.42 0.06 -0.09 0.14 0.02 -0.17 0.40 0.00 14 1 -0.23 0.07 0.21 0.25 -0.06 -0.18 -0.21 0.04 0.11 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.40 -0.12 0.00 -0.17 0.06 0.03 -0.11 0.01 19 1 0.13 -0.10 -0.09 0.25 -0.15 -0.16 -0.22 0.11 0.10 40 41 42 A A A Frequencies -- 1560.7807 1640.6809 1653.0534 Red. masses -- 8.1259 9.6306 9.8775 Frc consts -- 11.6629 15.2739 15.9027 IR Inten -- 116.3970 92.6761 16.5802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.02 0.02 0.00 0.31 0.20 -0.27 2 6 0.14 0.02 -0.09 -0.06 0.02 0.03 -0.29 -0.10 0.22 3 6 -0.25 -0.23 0.20 0.42 0.07 -0.26 -0.22 -0.03 0.13 4 6 -0.26 0.42 0.02 -0.35 0.25 0.13 -0.04 0.06 0.00 5 6 0.14 -0.09 -0.06 -0.06 0.11 0.01 -0.25 0.27 0.08 6 6 -0.06 0.06 0.02 0.12 -0.16 -0.03 0.20 -0.37 -0.03 7 1 0.14 -0.13 0.15 -0.15 0.15 0.01 0.10 -0.09 -0.03 8 1 -0.07 0.00 0.04 0.06 0.10 -0.06 0.17 -0.05 -0.10 9 1 -0.22 0.12 0.09 0.11 -0.05 -0.05 -0.08 -0.15 0.09 10 6 0.15 0.10 -0.17 -0.30 -0.09 0.21 0.19 0.04 -0.12 11 6 0.15 -0.27 -0.07 0.24 -0.25 -0.07 0.06 -0.06 -0.02 12 1 -0.23 0.05 0.13 -0.06 0.09 0.00 -0.01 0.17 -0.05 13 1 -0.07 0.10 0.01 0.06 0.07 -0.07 0.16 -0.12 -0.08 14 1 0.09 -0.16 0.06 -0.07 -0.12 0.12 0.01 -0.03 0.02 15 16 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.07 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.25 0.09 0.01 0.16 0.04 -0.11 0.04 0.00 -0.03 19 1 0.14 0.09 0.01 0.01 -0.18 0.00 -0.01 0.11 0.00 43 44 45 A A A Frequencies -- 1732.3661 2706.6424 2721.7914 Red. masses -- 9.6212 1.0960 1.0954 Frc consts -- 17.0122 4.7308 4.7813 IR Inten -- 42.4327 38.7413 48.6208 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.10 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.03 0.25 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.30 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.46 0.49 0.42 8 1 0.00 -0.26 0.08 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.05 -0.18 0.03 0.00 0.00 0.00 -0.01 -0.07 0.03 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.04 -0.04 0.07 0.00 0.00 0.00 12 1 -0.09 -0.13 0.10 0.00 -0.04 0.02 0.00 -0.01 0.00 13 1 -0.06 -0.23 0.11 0.01 0.00 -0.01 0.01 0.00 0.00 14 1 -0.01 -0.02 0.01 -0.02 0.52 -0.27 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 0.52 -0.05 -0.60 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.15 0.55 -0.19 46 47 48 A A A Frequencies -- 2744.9164 2747.8973 2757.1655 Red. masses -- 1.0702 1.0697 1.0714 Frc consts -- 4.7510 4.7591 4.7987 IR Inten -- 58.5892 47.3439 60.1628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.02 0.00 2 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.07 0.06 8 1 0.36 -0.37 -0.13 -0.42 0.44 0.15 -0.24 0.25 0.09 9 1 0.06 0.35 -0.14 -0.05 -0.33 0.13 0.12 0.69 -0.27 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.07 0.60 -0.23 0.08 0.62 -0.24 0.01 0.11 -0.04 13 1 -0.29 -0.06 0.22 -0.08 -0.02 0.06 0.38 0.07 -0.28 14 1 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.15 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.05 0.08 0.00 -0.10 19 1 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.07 0.02 49 50 51 A A A Frequencies -- 2758.9580 2766.3602 2779.6700 Red. masses -- 1.0553 1.0770 1.0523 Frc consts -- 4.7330 4.8559 4.7906 IR Inten -- 214.5100 182.5557 152.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.05 -0.01 0.04 -0.01 0.00 0.00 7 1 0.02 -0.03 -0.02 0.07 -0.08 -0.06 -0.32 0.39 0.29 8 1 -0.14 0.14 0.05 0.24 -0.25 -0.09 0.06 -0.06 -0.02 9 1 0.04 0.21 -0.08 -0.04 -0.27 0.10 -0.02 -0.12 0.05 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 12 1 0.00 0.02 -0.01 0.04 0.30 -0.12 0.01 0.05 -0.02 13 1 -0.06 -0.01 0.05 0.62 0.12 -0.45 0.06 0.01 -0.05 14 1 0.02 0.65 -0.38 0.00 0.14 -0.08 0.00 0.10 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.36 0.00 0.43 -0.07 0.00 0.09 -0.05 0.00 0.06 19 1 0.01 0.06 -0.02 0.03 0.13 -0.04 -0.15 -0.73 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1091.642882235.331312600.32025 X 0.99946 -0.01473 -0.02948 Y 0.01360 0.99917 -0.03840 Z 0.03002 0.03798 0.99883 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07934 0.03875 0.03331 Rotational constants (GHZ): 1.65323 0.80737 0.69405 1 imaginary frequencies ignored. Zero-point vibrational energy 346452.5 (Joules/Mol) 82.80413 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.07 120.75 176.05 249.95 309.28 (Kelvin) 353.86 418.44 437.43 507.10 606.32 630.19 647.71 710.18 804.18 1016.49 1035.53 1076.82 1168.20 1183.58 1219.39 1270.39 1289.56 1364.55 1380.55 1384.06 1416.72 1474.50 1533.72 1593.61 1680.43 1704.86 1718.76 1832.39 1884.90 1900.92 1958.69 1989.45 2087.42 2245.61 2360.57 2378.37 2492.49 3894.25 3916.05 3949.32 3953.61 3966.94 3969.52 3980.17 3999.32 Zero-point correction= 0.131957 (Hartree/Particle) Thermal correction to Energy= 0.142141 Thermal correction to Enthalpy= 0.143085 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126922 Sum of electronic and thermal Energies= 0.137106 Sum of electronic and thermal Enthalpies= 0.138050 Sum of electronic and thermal Free Energies= 0.090934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.195 38.179 99.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.418 32.217 27.670 Vibration 1 0.597 1.971 4.288 Vibration 2 0.601 1.960 3.797 Vibration 3 0.610 1.930 3.063 Vibration 4 0.627 1.875 2.395 Vibration 5 0.645 1.818 2.001 Vibration 6 0.660 1.769 1.759 Vibration 7 0.687 1.691 1.469 Vibration 8 0.695 1.666 1.395 Vibration 9 0.729 1.570 1.155 Vibration 10 0.784 1.424 0.887 Vibration 11 0.798 1.387 0.833 Vibration 12 0.809 1.360 0.795 Vibration 13 0.849 1.264 0.674 Vibration 14 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.720105D-44 -44.142604 -101.642103 Total V=0 0.357413D+17 16.553171 38.115084 Vib (Bot) 0.932847D-58 -58.030190 -133.619449 Vib (Bot) 1 0.315645D+01 0.499199 1.149447 Vib (Bot) 2 0.245232D+01 0.389577 0.897033 Vib (Bot) 3 0.166919D+01 0.222505 0.512337 Vib (Bot) 4 0.115862D+01 0.063943 0.147234 Vib (Bot) 5 0.922102D+00 -0.035221 -0.081100 Vib (Bot) 6 0.795071D+00 -0.099594 -0.229323 Vib (Bot) 7 0.657251D+00 -0.182269 -0.419689 Vib (Bot) 8 0.624100D+00 -0.204746 -0.471445 Vib (Bot) 9 0.522634D+00 -0.281802 -0.648874 Vib (Bot) 10 0.416216D+00 -0.380681 -0.876550 Vib (Bot) 11 0.395308D+00 -0.403064 -0.928089 Vib (Bot) 12 0.380872D+00 -0.419221 -0.965293 Vib (Bot) 13 0.334851D+00 -0.475148 -1.094069 Vib (Bot) 14 0.278358D+00 -0.555397 -1.278849 Vib (V=0) 0.463005D+03 2.665586 6.137738 Vib (V=0) 1 0.369580D+01 0.567709 1.307198 Vib (V=0) 2 0.300277D+01 0.477522 1.099535 Vib (V=0) 3 0.224247D+01 0.350726 0.807576 Vib (V=0) 4 0.176191D+01 0.245983 0.566397 Vib (V=0) 5 0.154894D+01 0.190034 0.437570 Vib (V=0) 6 0.143922D+01 0.158128 0.364103 Vib (V=0) 7 0.132582D+01 0.122485 0.282031 Vib (V=0) 8 0.129969D+01 0.113839 0.262124 Vib (V=0) 9 0.122329D+01 0.087529 0.201543 Vib (V=0) 10 0.115057D+01 0.060912 0.140254 Vib (V=0) 11 0.113739D+01 0.055910 0.128738 Vib (V=0) 12 0.112854D+01 0.052517 0.120925 Vib (V=0) 13 0.110177D+01 0.042090 0.096917 Vib (V=0) 14 0.107226D+01 0.030301 0.069770 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901719D+06 5.955071 13.712058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001837 -0.000008583 0.000000316 2 6 0.000002390 0.000006409 -0.000007010 3 6 -0.000039900 0.000005512 0.000002133 4 6 0.000097632 0.000039531 0.000003477 5 6 -0.000006522 0.000014530 -0.000002763 6 6 -0.000000428 0.000009344 -0.000004265 7 1 0.000020354 0.000007620 -0.000014688 8 1 -0.000011063 -0.000003279 0.000005644 9 1 -0.000002291 0.000001098 -0.000001371 10 6 0.002304452 0.002813009 0.004165402 11 6 0.000181242 -0.000084306 0.000267262 12 1 0.000002479 -0.000012627 0.000002953 13 1 -0.000011122 -0.000002578 0.000004925 14 1 0.000005158 -0.000008469 -0.000004698 15 16 -0.002301340 -0.002887407 -0.004094897 16 8 -0.000236145 0.000042767 -0.000255469 17 8 0.000009329 0.000025839 -0.000044505 18 1 -0.000020130 0.000006736 -0.000002039 19 1 0.000007741 0.000034855 -0.000020405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165402 RMS 0.001036435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005319329 RMS 0.000583401 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 --- 0.00591 0.00742 0.00877 0.01103 0.01735 Eigenvalues --- 0.01959 0.02221 0.02292 0.02476 0.02692 Eigenvalues --- 0.03025 0.03068 0.04012 0.04260 0.04587 Eigenvalues --- 0.06404 0.07467 0.08704 0.09098 0.10073 Eigenvalues --- 0.10301 0.10826 0.10943 0.11157 0.11266 Eigenvalues --- 0.14502 0.14818 0.15022 0.16508 0.19767 Eigenvalues --- 0.25698 0.26248 0.26279 0.26743 0.27234 Eigenvalues --- 0.27518 0.27841 0.28060 0.29107 0.35383 Eigenvalues --- 0.40548 0.42131 0.44769 0.47244 0.52066 Eigenvalues --- 0.63865 0.66428 0.68667 0.718721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 67.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052082 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56008 0.00002 0.00000 0.00001 0.00001 2.56009 R2 2.73456 0.00003 0.00000 0.00003 0.00003 2.73459 R3 2.05976 0.00001 0.00000 0.00004 0.00004 2.05980 R4 2.75973 0.00000 0.00000 -0.00003 -0.00003 2.75971 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75230 -0.00009 0.00000 0.00001 0.00001 2.75231 R7 2.59644 0.00005 0.00000 0.00005 0.00005 2.59649 R8 2.75190 0.00000 0.00000 0.00006 0.00006 2.75195 R9 2.59961 -0.00016 0.00000 -0.00013 -0.00013 2.59948 R10 2.56063 0.00002 0.00000 0.00000 0.00000 2.56063 R11 2.06040 -0.00001 0.00000 -0.00005 -0.00005 2.06035 R12 2.05499 0.00001 0.00000 0.00003 0.00003 2.05502 R13 2.04324 0.00003 0.00000 0.00013 0.00013 2.04337 R14 4.53534 -0.00532 0.00000 0.00000 0.00000 4.53534 R15 2.04267 -0.00004 0.00000 -0.00017 -0.00017 2.04251 R16 2.04865 -0.00001 0.00000 -0.00002 -0.00002 2.04862 R17 3.78883 -0.00051 0.00000 0.00000 0.00000 3.78883 R18 2.05163 -0.00002 0.00000 -0.00005 -0.00005 2.05158 R19 2.75148 0.00001 0.00000 0.00002 0.00002 2.75151 R20 2.69046 -0.00005 0.00000 -0.00008 -0.00008 2.69039 A1 2.10845 0.00000 0.00000 -0.00003 -0.00003 2.10842 A2 2.12029 0.00001 0.00000 0.00006 0.00006 2.12034 A3 2.05443 0.00000 0.00000 -0.00003 -0.00003 2.05441 A4 2.12167 -0.00002 0.00000 0.00002 0.00002 2.12169 A5 2.11833 0.00001 0.00000 -0.00002 -0.00002 2.11832 A6 2.04318 0.00001 0.00000 -0.00001 -0.00001 2.04317 A7 2.05123 0.00002 0.00000 0.00003 0.00003 2.05126 A8 2.10201 0.00011 0.00000 0.00012 0.00012 2.10213 A9 2.12334 -0.00014 0.00000 -0.00014 -0.00014 2.12319 A10 2.06436 0.00003 0.00000 -0.00006 -0.00006 2.06430 A11 2.10765 -0.00022 0.00000 0.00011 0.00011 2.10776 A12 2.10339 0.00018 0.00000 0.00000 0.00000 2.10339 A13 2.12290 -0.00003 0.00000 0.00002 0.00002 2.12293 A14 2.04370 0.00001 0.00000 -0.00002 -0.00002 2.04368 A15 2.11651 0.00001 0.00000 -0.00001 -0.00001 2.11650 A16 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A17 2.05921 -0.00001 0.00000 -0.00006 -0.00006 2.05915 A18 2.12684 0.00001 0.00000 0.00006 0.00006 2.12690 A19 2.14957 -0.00001 0.00000 -0.00007 -0.00007 2.14950 A20 2.12077 0.00002 0.00000 0.00023 0.00023 2.12099 A21 1.96567 -0.00002 0.00000 -0.00019 -0.00019 1.96547 A22 2.12753 0.00003 0.00000 0.00009 0.00009 2.12762 A23 1.73262 -0.00044 0.00000 -0.00026 -0.00026 1.73236 A24 2.15498 0.00000 0.00000 -0.00001 -0.00001 2.15496 A25 1.70895 0.00035 0.00000 -0.00011 -0.00011 1.70884 A26 1.98332 -0.00001 0.00000 -0.00008 -0.00008 1.98324 A27 1.43433 0.00001 0.00000 0.00040 0.00040 1.43473 A28 2.28643 -0.00002 0.00000 -0.00021 -0.00021 2.28622 A29 2.14249 -0.00056 0.00000 -0.00004 -0.00004 2.14246 D1 -0.01528 -0.00002 0.00000 -0.00001 -0.00001 -0.01529 D2 3.12978 -0.00004 0.00000 0.00000 0.00000 3.12979 D3 3.13164 0.00001 0.00000 0.00002 0.00002 3.13167 D4 -0.00647 -0.00002 0.00000 0.00003 0.00003 -0.00644 D5 0.00281 0.00002 0.00000 0.00016 0.00016 0.00297 D6 -3.13196 0.00002 0.00000 0.00018 0.00018 -3.13178 D7 3.13926 -0.00001 0.00000 0.00013 0.00013 3.13940 D8 0.00449 -0.00001 0.00000 0.00015 0.00015 0.00464 D9 -0.00056 -0.00002 0.00000 -0.00032 -0.00032 -0.00088 D10 3.01980 -0.00009 0.00000 -0.00030 -0.00030 3.01950 D11 3.13770 0.00001 0.00000 -0.00034 -0.00034 3.13737 D12 -0.12512 -0.00007 0.00000 -0.00031 -0.00031 -0.12543 D13 0.02745 0.00006 0.00000 0.00050 0.00050 0.02795 D14 3.03599 0.00002 0.00000 0.00089 0.00089 3.03688 D15 -2.99133 0.00012 0.00000 0.00045 0.00045 -2.99088 D16 0.01720 0.00008 0.00000 0.00084 0.00084 0.01804 D17 2.81181 0.00004 0.00000 -0.00014 -0.00014 2.81167 D18 0.01954 0.00004 0.00000 0.00004 0.00004 0.01959 D19 -0.45612 -0.00003 0.00000 -0.00010 -0.00010 -0.45621 D20 3.03481 -0.00003 0.00000 0.00008 0.00008 3.03489 D21 -0.04078 -0.00006 0.00000 -0.00037 -0.00037 -0.04115 D22 3.11377 -0.00004 0.00000 -0.00037 -0.00037 3.11340 D23 -3.04965 0.00001 0.00000 -0.00077 -0.00077 -3.05042 D24 0.10490 0.00003 0.00000 -0.00077 -0.00077 0.10414 D25 -2.90649 0.00017 0.00000 -0.00032 -0.00032 -2.90681 D26 -1.06649 0.00030 0.00000 -0.00060 -0.00060 -1.06709 D27 0.44696 0.00003 0.00000 -0.00029 -0.00029 0.44667 D28 0.09907 0.00012 0.00000 0.00007 0.00007 0.09914 D29 1.93907 0.00025 0.00000 -0.00021 -0.00021 1.93886 D30 -2.83067 -0.00002 0.00000 0.00011 0.00011 -2.83057 D31 0.02576 0.00002 0.00000 0.00004 0.00004 0.02580 D32 -3.12293 0.00002 0.00000 0.00002 0.00002 -3.12291 D33 -3.12933 0.00000 0.00000 0.00004 0.00004 -3.12929 D34 0.00517 0.00000 0.00000 0.00002 0.00002 0.00519 D35 0.69779 0.00005 0.00000 -0.00004 -0.00004 0.69775 D36 2.86692 0.00006 0.00000 -0.00005 -0.00005 2.86686 D37 -1.44540 0.00002 0.00000 -0.00009 -0.00009 -1.44548 D38 -1.76142 0.00001 0.00000 0.00041 0.00041 -1.76101 Item Value Threshold Converged? 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:51:21 2018.