Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8748. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCprodu ct_exoTS_opt_fre_sem.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- optimisation of sem IRC of 42 cycloaddition (exo TS) product using sem ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99811 -1.05597 -0.16242 C -1.71006 -1.55633 0.03611 C -0.63459 -0.67659 0.24106 C -0.86584 0.71345 0.2314 C -2.16022 1.20728 0.02857 C -3.22577 0.32479 -0.16212 H 0.83484 -2.26659 0.22963 H -3.82886 -1.74325 -0.31766 H -1.54174 -2.63154 0.03769 C 0.73126 -1.19711 0.48994 C 0.30503 1.64247 0.38433 H -2.33728 2.28218 0.01595 H -4.23184 0.71106 -0.31543 H 0.71756 1.64074 1.41132 O 1.32447 1.2601 -0.54682 S 2.01525 -0.27016 -0.4523 O 3.15664 -0.24197 0.46392 H 0.0803 2.68672 0.08726 H 0.97299 -1.14695 1.5742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1056 estimate D2E/DX2 ! ! R14 R(10,16) 1.8427 estimate D2E/DX2 ! ! R15 R(10,19) 1.112 estimate D2E/DX2 ! ! R16 R(11,14) 1.1068 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1087 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2462 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8539 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1832 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8028 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.013 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4202 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6627 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9084 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7737 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1371 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1477 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9935 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8586 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9583 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0303 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0107 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7296 estimate D2E/DX2 ! ! A20 A(3,10,16) 112.2994 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.37 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.5135 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.6462 estimate D2E/DX2 ! ! A24 A(16,10,19) 108.9295 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5793 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.865 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.4003 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.7217 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0061 estimate D2E/DX2 ! ! A30 A(15,11,18) 102.795 estimate D2E/DX2 ! ! A31 A(11,15,16) 119.9105 estimate D2E/DX2 ! ! A32 A(10,16,15) 101.5523 estimate D2E/DX2 ! ! A33 A(10,16,17) 103.47 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.7516 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1698 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8029 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8018 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4231 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.8869 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6054 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0847 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.6114 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.314 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.7562 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3184 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.466 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.0169 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.4676 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0495 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 15.207 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 136.8381 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -101.4065 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -165.8728 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -44.2418 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 77.5136 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1218 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6742 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.5441 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2519 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -71.717 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 50.1737 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 163.9318 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 110.8287 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -127.2805 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -13.5225 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5678 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.7421 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2285 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.4617 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 30.2178 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 144.0242 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 154.782 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -91.4116 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -92.3556 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 21.4508 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -60.9676 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 62.6421 estimate D2E/DX2 ! ! D45 D(18,11,15,16) 178.5027 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 20.8272 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -88.1995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998109 -1.055971 -0.162422 2 6 0 -1.710060 -1.556328 0.036111 3 6 0 -0.634588 -0.676586 0.241061 4 6 0 -0.865839 0.713449 0.231398 5 6 0 -2.160223 1.207281 0.028565 6 6 0 -3.225769 0.324793 -0.162119 7 1 0 0.834835 -2.266591 0.229630 8 1 0 -3.828863 -1.743250 -0.317655 9 1 0 -1.541737 -2.631543 0.037693 10 6 0 0.731256 -1.197106 0.489944 11 6 0 0.305027 1.642471 0.384333 12 1 0 -2.337277 2.282183 0.015945 13 1 0 -4.231844 0.711064 -0.315428 14 1 0 0.717561 1.640736 1.411323 15 8 0 1.324471 1.260099 -0.546817 16 16 0 2.015253 -0.270160 -0.452295 17 8 0 3.156637 -0.241974 0.463922 18 1 0 0.080297 2.686723 0.087258 19 1 0 0.972987 -1.146946 1.574201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396010 0.000000 3 C 2.427543 1.404489 0.000000 4 C 2.798663 2.429554 1.409173 0.000000 5 C 2.420917 2.800043 2.433448 1.400158 0.000000 6 C 1.399406 2.423899 2.807051 2.423877 1.396615 7 H 4.038659 2.649229 2.165052 3.431171 4.591142 8 H 1.089313 2.156251 3.413697 3.887974 3.407325 9 H 2.154876 1.088312 2.164748 3.418089 3.888339 10 C 3.788623 2.508990 1.482705 2.503553 3.788746 11 C 4.300144 3.796597 2.506278 1.502464 2.528521 12 H 3.407607 3.889470 3.421132 2.161591 1.089459 13 H 2.160538 3.409405 3.895575 3.410134 2.157817 14 H 4.853360 4.243321 2.927081 2.181568 3.222040 15 O 4.919008 4.180962 2.865207 2.387866 3.532272 16 S 5.082846 3.971237 2.769040 3.120195 4.455183 17 O 6.239855 5.059179 3.822557 4.140919 5.528008 18 H 4.852492 4.605592 3.441884 2.193116 2.685540 19 H 4.335175 3.119624 2.140747 2.940318 4.212883 6 7 8 9 10 6 C 0.000000 7 H 4.832933 0.000000 8 H 2.159795 4.724774 0.000000 9 H 3.408198 2.412079 2.479170 0.000000 10 C 4.289453 1.105572 4.663172 2.725553 0.000000 11 C 3.808071 3.947834 5.389336 4.668821 2.873329 12 H 2.156966 5.549712 4.305837 4.977757 4.663263 13 H 1.088529 5.902097 2.487178 4.305159 5.377927 14 H 4.444916 4.083792 5.925428 5.024306 2.983701 15 O 4.661274 3.644195 5.969043 4.868437 2.732148 16 S 5.282659 2.417467 6.028417 4.297487 1.842740 17 O 6.438032 3.089455 7.187621 5.288330 2.606804 18 H 4.070746 5.012476 5.922005 5.560342 3.958539 19 H 4.776021 1.755153 5.195427 3.299806 1.112009 11 12 13 14 15 11 C 0.000000 12 H 2.743485 0.000000 13 H 4.684056 2.483467 0.000000 14 H 1.106750 3.419147 5.323774 0.000000 15 O 1.432660 3.843144 5.588168 2.085075 0.000000 16 S 2.698699 5.067368 6.325168 2.967929 1.681608 17 O 3.418939 6.062602 7.490348 3.223547 2.575781 18 H 1.108702 2.452224 4.760246 1.803702 1.996316 19 H 3.105286 5.014473 5.840648 2.804094 3.227402 16 17 18 19 16 S 0.000000 17 O 1.463901 0.000000 18 H 3.574679 4.264154 0.000000 19 H 2.441671 2.611517 4.207721 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 -2.980736 -0.948134 -0.189406 2 6 0 -1.708776 -1.497558 -0.018840 3 6 0 -0.603027 -0.661635 0.207309 4 6 0 -0.787684 0.734814 0.247318 5 6 0 -2.066225 1.278080 0.072282 6 6 0 -3.162043 0.438590 -0.139786 7 1 0 0.812233 -2.298209 0.129108 8 1 0 -3.835114 -1.601662 -0.361281 9 1 0 -1.576530 -2.577180 -0.055589 10 6 0 0.746366 -1.235525 0.426857 11 6 0 0.414682 1.618593 0.422388 12 1 0 -2.207285 2.358061 0.098062 13 1 0 -4.155691 0.863131 -0.271408 14 1 0 0.834229 1.567616 1.445265 15 8 0 1.414099 1.235036 -0.529749 16 16 0 2.053928 -0.319672 -0.493570 17 8 0 3.202112 -0.361131 0.413603 18 1 0 0.222921 2.679387 0.163231 19 1 0 0.997355 -1.230977 1.510161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4185980 0.6905617 0.5684853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.632774636379 -1.791713262223 -0.357925706251 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 -3.229118155136 -2.829974797984 -0.035602571583 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 -1.139556347846 -1.250309016326 0.391756910000 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 -1.488506996335 1.388596534994 0.467362357232 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 -3.904598473268 2.415220569690 0.136593896228 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 -5.975395565817 0.828815641718 -0.264157004003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.534897164882 -4.342985855774 0.243979374824 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 -7.247314338205 -3.026703448223 -0.682722867363 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 -2.979209839805 -4.870164127137 -0.105047914737 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 1.410427437569 -2.334804117456 0.806643398826 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 0.783634935575 3.058696713593 0.798197280767 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 -4.171164657219 4.456088912810 0.185309618437 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 -7.853118278348 1.631081840611 -0.512886287987 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 1.576464782758 2.962365041920 2.731154415795 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 O15 Shell 15 SP 6 bf 39 - 42 2.672259952936 2.333879456798 -1.001080001395 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 S16 Shell 16 SPD 6 bf 43 - 51 3.881361982629 -0.604092536604 -0.932711233546 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 O17 Shell 17 SP 6 bf 52 - 55 6.051113954180 -0.682438289191 0.781596169882 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.421260387325 5.063307947670 0.308462072632 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 1.884728609443 -2.326208663097 2.853790609933 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 341.0666712421 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) = -0.788702601494E-01 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04478 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03084 0.30215 -0.22927 -0.15384 0.35747 2 1PX 0.01766 0.09682 -0.04774 0.06046 0.04628 3 1PY 0.00772 0.06940 -0.04223 -0.11346 -0.02790 4 1PZ 0.00308 0.01924 -0.01024 0.00361 0.00555 5 2 C 1S 0.06075 0.31981 -0.18970 0.18540 0.29814 6 1PX 0.02554 -0.00047 0.04194 0.16790 -0.10225 7 1PY 0.02487 0.12437 -0.05126 -0.00262 0.00484 8 1PZ 0.00450 0.00710 0.00219 0.02799 -0.01732 9 3 C 1S 0.16182 0.36636 -0.05405 0.40521 -0.03680 10 1PX 0.04839 -0.09409 0.09512 0.10378 -0.07478 11 1PY 0.02252 0.06068 0.05189 -0.10685 -0.16876 12 1PZ 0.00184 -0.01201 0.01067 0.01593 -0.02847 13 4 C 1S 0.13837 0.38674 0.06257 -0.00689 -0.39685 14 1PX 0.04567 -0.06098 0.15194 0.11128 -0.00364 15 1PY -0.02792 -0.06367 0.06642 -0.16755 -0.10361 16 1PZ -0.00254 -0.01725 0.00573 0.01744 -0.01843 17 5 C 1S 0.04816 0.32922 -0.11859 -0.29845 -0.26231 18 1PX 0.02323 0.03697 0.06251 0.06750 -0.14747 19 1PY -0.01916 -0.11789 0.06663 0.03248 -0.03025 20 1PZ 0.00125 -0.00075 0.00872 0.01387 -0.02765 21 6 C 1S 0.02882 0.30160 -0.21282 -0.33313 0.10962 22 1PX 0.01752 0.11329 -0.04745 -0.04894 -0.05334 23 1PY -0.00498 -0.04304 0.04328 -0.01814 -0.15363 24 1PZ 0.00216 0.01495 -0.00569 -0.00781 -0.01728 25 7 H 1S 0.08056 0.03123 -0.01727 0.19316 0.00581 26 8 H 1S 0.00656 0.08520 -0.07515 -0.05974 0.15280 27 9 H 1S 0.02074 0.09267 -0.06098 0.09865 0.12772 28 10 C 1S 0.23488 0.08872 -0.00191 0.43908 -0.02208 29 1PX 0.04806 -0.10045 -0.01275 -0.11234 0.00021 30 1PY 0.07127 0.02479 0.03135 0.01361 -0.02598 31 1PZ -0.03123 -0.00378 -0.00085 -0.01423 -0.01594 32 11 C 1S 0.15805 0.18679 0.35684 -0.10000 -0.26150 33 1PX 0.04322 -0.04692 0.10974 -0.03405 0.18840 34 1PY -0.07043 -0.05137 -0.06273 -0.03295 0.00347 35 1PZ -0.03865 -0.02784 -0.10838 0.04602 -0.06762 36 12 H 1S 0.01417 0.09822 -0.02470 -0.12507 -0.12709 37 13 H 1S 0.00589 0.08462 -0.06891 -0.13344 0.04508 38 14 H 1S 0.06924 0.06545 0.13100 -0.02712 -0.11040 39 15 O 1S 0.31770 0.08622 0.59058 -0.22830 0.42038 40 1PX -0.00154 -0.07643 -0.13974 0.01520 0.07406 41 1PY -0.12365 0.02166 -0.01137 -0.02586 -0.08723 42 1PZ 0.08763 0.03634 0.14007 -0.03895 -0.01484 43 16 S 1S 0.57437 -0.15513 -0.07977 0.02131 0.06549 44 1PX 0.07182 -0.12571 -0.19023 -0.13912 -0.07446 45 1PY 0.05969 0.00898 0.12900 -0.10041 0.12318 46 1PZ 0.23088 -0.07331 -0.07924 0.00427 -0.04553 47 1D 0 -0.01037 -0.00217 -0.01190 -0.00176 -0.01379 48 1D+1 0.04491 -0.02887 -0.03579 -0.02806 -0.00938 49 1D-1 -0.00798 0.00336 0.00622 -0.00723 -0.00091 50 1D+2 0.02842 -0.01399 -0.02908 -0.00171 -0.02537 51 1D-2 -0.00981 0.00138 -0.01286 0.01702 -0.01398 52 17 O 1S 0.47280 -0.25359 -0.32821 -0.18030 -0.13636 53 1PX -0.23060 0.09119 0.09276 0.02290 0.01862 54 1PY 0.01615 -0.00235 0.01625 -0.02174 0.02065 55 1PZ -0.14804 0.07371 0.08298 0.04210 0.01468 56 18 H 1S 0.04244 0.07006 0.12982 -0.06351 -0.12510 57 19 H 1S 0.09896 0.02962 -0.00316 0.17468 -0.01939 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17379 0.28159 0.23898 -0.00882 -0.21957 2 1PX 0.10729 -0.14775 -0.04877 0.15950 0.08251 3 1PY -0.16598 0.07252 -0.05628 -0.24044 0.11954 4 1PZ 0.00817 -0.01869 -0.01236 0.01056 0.01784 5 2 C 1S 0.32157 -0.12994 -0.10627 0.29630 0.15558 6 1PX -0.07392 -0.14234 -0.21250 -0.10418 0.21884 7 1PY -0.00094 -0.05813 0.04913 -0.17986 0.00893 8 1PZ -0.01014 -0.02395 -0.03729 -0.02997 0.02804 9 3 C 1S 0.03628 -0.19468 -0.09649 -0.27789 0.12583 10 1PX -0.16233 0.19862 0.00244 -0.06803 -0.12728 11 1PY -0.00940 -0.07077 0.26421 -0.21014 -0.11527 12 1PZ -0.02006 0.03668 -0.00781 -0.03372 -0.05083 13 4 C 1S 0.06085 -0.17408 0.25676 -0.08901 -0.17724 14 1PX 0.13281 0.18334 0.07191 -0.15282 0.13970 15 1PY 0.02582 0.13278 -0.01078 0.31351 -0.07142 16 1PZ 0.02319 0.04220 0.02150 -0.00819 0.04298 17 5 C 1S -0.28276 -0.14751 -0.15916 0.29609 -0.08838 18 1PX 0.13762 -0.12727 0.20072 0.07588 -0.25643 19 1PY 0.02519 0.02428 -0.04844 0.17451 -0.01268 20 1PZ 0.02253 -0.01735 0.03229 0.02049 -0.03243 21 6 C 1S -0.28153 0.25240 -0.13753 -0.21487 0.20194 22 1PX -0.03516 -0.12513 -0.02713 0.12412 -0.07233 23 1PY -0.14748 -0.12665 -0.21035 0.13566 0.16087 24 1PZ -0.01315 -0.02609 -0.01486 0.02625 -0.00028 25 7 H 1S -0.12283 0.16056 -0.13171 0.10640 -0.16637 26 8 H 1S 0.08576 0.16988 0.14992 0.00685 -0.18705 27 9 H 1S 0.14053 -0.03237 -0.09219 0.23353 0.07975 28 10 C 1S -0.28639 0.31237 -0.14566 0.07591 -0.24474 29 1PX -0.05554 0.08791 0.14097 0.16010 -0.04928 30 1PY -0.01419 -0.04058 0.14327 -0.10422 0.12483 31 1PZ 0.02117 0.02606 -0.06545 -0.03028 -0.12455 32 11 C 1S 0.31617 0.32924 -0.01614 0.07257 0.21352 33 1PX -0.00072 0.02272 -0.18231 -0.05144 0.05784 34 1PY 0.03982 0.06794 -0.11721 0.11136 0.06485 35 1PZ 0.00540 0.05848 0.09850 0.03177 0.19051 36 12 H 1S -0.12241 -0.04090 -0.11564 0.23101 -0.02775 37 13 H 1S -0.13982 0.15258 -0.09409 -0.13354 0.17224 38 14 H 1S 0.13829 0.17870 0.00808 0.03656 0.21471 39 15 O 1S -0.08375 -0.24311 -0.18643 -0.04584 -0.21340 40 1PX -0.12540 -0.14190 0.11609 0.04447 0.06440 41 1PY 0.17185 0.11875 -0.27788 -0.04804 -0.13053 42 1PZ 0.09450 0.11669 -0.06998 -0.01425 0.10090 43 16 S 1S -0.20814 0.00453 0.34663 0.20738 0.26402 44 1PX 0.19769 -0.07301 -0.12413 -0.06905 -0.00263 45 1PY -0.02253 -0.17526 0.07646 -0.03442 0.07853 46 1PZ 0.02451 0.07028 -0.03668 -0.00268 -0.03212 47 1D 0 0.01539 0.01136 -0.01277 -0.00284 -0.00539 48 1D+1 0.03381 -0.02108 -0.01736 -0.01344 0.00242 49 1D-1 0.01239 -0.00378 -0.00399 -0.00722 0.01463 50 1D+2 0.02763 0.01450 -0.02149 -0.01443 -0.00335 51 1D-2 -0.00175 0.02550 -0.01194 0.00637 -0.00879 52 17 O 1S 0.31526 -0.07371 -0.32430 -0.21802 -0.23228 53 1PX 0.00606 -0.01693 -0.07909 -0.06255 -0.10083 54 1PY 0.00097 -0.04314 0.02468 -0.01173 0.04705 55 1PZ -0.02634 0.02773 -0.04604 -0.02816 -0.09748 56 18 H 1S 0.15462 0.16838 -0.06453 0.10068 0.10417 57 19 H 1S -0.11968 0.16412 -0.08369 0.03767 -0.18891 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 1 1 C 1S -0.04048 0.03236 -0.00464 0.16904 -0.07552 2 1PX 0.23234 0.07055 -0.19027 -0.19236 -0.17190 3 1PY 0.16727 0.12515 0.21920 -0.15781 -0.13113 4 1PZ 0.03853 0.05540 -0.03267 -0.04178 0.03281 5 2 C 1S -0.03359 -0.06290 -0.04008 -0.15564 0.03946 6 1PX -0.04290 -0.01446 0.28511 0.01583 0.05063 7 1PY 0.25689 0.15125 0.05925 0.20957 -0.18662 8 1PZ -0.00865 0.07690 0.01953 0.01003 0.10816 9 3 C 1S -0.06681 -0.03000 0.05290 0.24021 -0.00063 10 1PX -0.20281 -0.05701 -0.09550 0.11243 -0.14562 11 1PY 0.07406 -0.08333 -0.21921 -0.03943 0.14492 12 1PZ -0.06869 0.14528 -0.09176 0.00677 0.18151 13 4 C 1S -0.06810 -0.06451 0.06230 -0.17874 0.13572 14 1PX -0.18136 -0.15370 -0.10710 -0.11731 -0.11786 15 1PY -0.12231 0.03131 0.21155 -0.14943 -0.12642 16 1PZ -0.08368 0.16319 -0.06369 -0.02183 0.10421 17 5 C 1S -0.03857 0.00534 -0.09328 0.15714 -0.03793 18 1PX 0.02201 0.05153 0.26978 -0.03162 0.09103 19 1PY -0.25996 -0.11298 -0.00573 0.28852 -0.05108 20 1PZ -0.02914 0.08367 0.01478 0.00831 0.08680 21 6 C 1S -0.03844 -0.03725 0.04107 -0.18076 0.02870 22 1PX 0.26518 0.15835 -0.17693 0.04861 -0.25161 23 1PY -0.10420 -0.14045 -0.23751 -0.03070 0.11482 24 1PZ 0.02728 0.05754 -0.05480 0.00393 0.02304 25 7 H 1S 0.05805 0.05861 0.15603 -0.14325 -0.05397 26 8 H 1S -0.20693 -0.07688 0.01289 0.26177 0.10792 27 9 H 1S -0.18178 -0.13178 -0.03171 -0.22684 0.15305 28 10 C 1S 0.01645 0.08218 -0.01182 -0.02107 -0.03934 29 1PX 0.26020 -0.05445 -0.08209 -0.21048 0.10968 30 1PY -0.06261 -0.11480 -0.22001 0.20518 -0.03511 31 1PZ -0.04481 0.25869 -0.16682 -0.08429 0.36903 32 11 C 1S 0.00199 0.08251 0.03519 -0.02650 -0.05991 33 1PX 0.21512 0.04228 -0.22889 0.20738 0.08372 34 1PY 0.12628 0.14205 0.26941 0.23071 0.03095 35 1PZ -0.12691 0.41106 -0.11726 0.02131 0.00699 36 12 H 1S -0.18615 -0.07275 -0.06734 0.28576 -0.06261 37 13 H 1S -0.20297 -0.15522 0.07085 -0.13248 0.20677 38 14 H 1S -0.02636 0.30180 -0.12058 0.04626 -0.00099 39 15 O 1S -0.02302 0.05568 0.10691 -0.01669 0.07687 40 1PX -0.16800 0.41234 0.08619 0.06396 0.10216 41 1PY 0.25006 -0.12047 0.08071 0.18569 0.26324 42 1PZ 0.14118 -0.01832 -0.27510 0.09340 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50315 42 1PZ 0.00000 1.59786 43 16 S 1S 0.00000 0.00000 1.84001 44 1PX 0.00000 0.00000 0.00000 0.75950 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76048 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 1.06321 47 1D 0 0.00000 0.08265 48 1D+1 0.00000 0.00000 0.06926 49 1D-1 0.00000 0.00000 0.00000 0.02894 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06671 51 1D-2 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 1D-2 0.10862 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46014 54 1PY 0.00000 0.00000 0.00000 1.69501 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65973 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 0.84572 57 19 H 1S 0.00000 0.79210 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02329 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04102 9 3 C 1S 1.08015 10 1PX 0.91934 11 1PY 0.94679 12 1PZ 0.96075 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98387 21 6 C 1S 1.10544 22 1PX 1.05210 23 1PY 0.99096 24 1PZ 1.01858 25 7 H 1S 0.81068 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09463 30 1PY 1.17684 31 1PZ 1.20485 32 11 C 1S 1.09755 33 1PX 0.88347 34 1PY 1.05144 35 1PZ 0.98555 36 12 H 1S 0.85088 37 13 H 1S 0.84898 38 14 H 1S 0.86361 39 15 O 1S 1.86895 40 1PX 1.59221 41 1PY 1.50315 42 1PZ 1.59786 43 16 S 1S 1.84001 44 1PX 0.75950 45 1PY 0.76048 46 1PZ 1.06321 47 1D 0 0.08265 48 1D+1 0.06926 49 1D-1 0.02894 50 1D+2 0.06671 51 1D-2 0.10862 52 17 O 1S 1.88471 53 1PX 1.46014 54 1PY 1.69501 55 1PZ 1.65973 56 18 H 1S 0.84572 57 19 H 1S 0.79210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907029 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102356 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123427 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167084 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.810685 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846065 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611400 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018011 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850883 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848977 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863612 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562169 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779396 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699590 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845720 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792100 Mulliken charges: 1 1 C -0.110837 2 C -0.206673 3 C 0.092971 4 C -0.102356 5 C -0.123427 6 C -0.167084 7 H 0.189315 8 H 0.146015 9 H 0.153935 10 C -0.611400 11 C -0.018011 12 H 0.149117 13 H 0.151023 14 H 0.136388 15 O -0.562169 16 S 1.220604 17 O -0.699590 18 H 0.154280 19 H 0.207900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035178 2 C -0.052738 3 C 0.092971 4 C -0.102356 5 C 0.025689 6 C -0.016062 10 C -0.214184 11 C 0.272657 15 O -0.562169 16 S 1.220604 17 O -0.699590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0876 Y= -0.8259 Z= -0.6317 Tot= 4.2178 N-N= 3.410666712421D+02 E-N=-6.103374882521D+02 KE=-3.436848224819D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159756 -0.937890 2 O -1.112299 -1.079586 3 O -1.071544 -0.938570 4 O -1.004085 -0.990062 5 O -0.982656 -0.936461 6 O -0.916753 -0.876756 7 O -0.870838 -0.846043 8 O -0.806704 -0.727220 9 O -0.787761 -0.760751 10 O -0.716877 -0.689347 11 O -0.653529 -0.585873 12 O -0.621496 -0.559828 13 O -0.610654 -0.550930 14 O -0.586610 -0.584617 15 O -0.563172 -0.500517 16 O -0.544526 -0.497303 17 O -0.535538 -0.492277 18 O -0.527462 -0.491668 19 O -0.518537 -0.446878 20 O -0.494397 -0.437370 21 O -0.476443 -0.434498 22 O -0.468012 -0.421039 23 O -0.456280 -0.360039 24 O -0.448989 -0.416115 25 O -0.406939 -0.292120 26 O -0.399256 -0.282668 27 O -0.366318 -0.388640 28 O -0.359077 -0.383912 29 O -0.326047 -0.275264 30 V -0.005199 -0.252419 31 V -0.002220 -0.275473 32 V 0.010351 -0.147074 33 V 0.030737 -0.158021 34 V 0.044785 -0.116258 35 V 0.083323 -0.234823 36 V 0.112780 -0.148424 37 V 0.123375 -0.197963 38 V 0.133291 -0.196823 39 V 0.156983 -0.230158 40 V 0.164070 -0.217077 41 V 0.168720 -0.170910 42 V 0.173507 -0.205783 43 V 0.175707 -0.223074 44 V 0.183137 -0.228192 45 V 0.190262 -0.240750 46 V 0.195211 -0.245288 47 V 0.199048 -0.258039 48 V 0.204282 -0.250296 49 V 0.207758 -0.123936 50 V 0.209972 -0.213537 51 V 0.213682 -0.148749 52 V 0.215010 -0.226622 53 V 0.217783 -0.228647 54 V 0.221408 -0.192294 55 V 0.230007 -0.123155 56 V 0.234153 -0.106425 57 V 0.266208 -0.030337 Total kinetic energy from orbitals=-3.436848224819D+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 -0.000012553 0.000021499 0.000066870 2 6 -0.000050552 0.000017810 -0.000052674 3 6 0.000000256 -0.000016480 -0.000087219 4 6 -0.000012786 -0.000009132 -0.000041971 5 6 0.000019005 -0.000010621 0.000078637 6 6 -0.000015963 0.000018469 0.000132563 7 1 -0.000004231 0.000042123 -0.000018113 8 1 0.000001225 0.000004039 0.000009363 9 1 -0.000007404 0.000006675 -0.000009035 10 6 0.000020651 -0.000081674 -0.000144047 11 6 0.000015624 -0.000021239 -0.000098632 12 1 0.000005368 -0.000005372 0.000011047 13 1 0.000014880 -0.000003796 0.000021727 14 1 0.000002834 0.000001252 -0.000011746 15 8 0.000003851 -0.000077094 -0.000148121 16 16 0.000261470 0.000007817 0.000171175 17 8 -0.000232123 0.000129640 0.000187315 18 1 0.000001384 -0.000003634 -0.000010414 19 1 -0.000010935 -0.000020282 -0.000056723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261470 RMS 0.000075212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322339 RMS 0.000099683 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10010 0.11108 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46127 Eigenvalues --- 0.89991 RFO step: Lambda=-4.17969780D-05 EMin= 7.99580817D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01070706 RMS(Int)= 0.00007114 Iteration 2 RMS(Cart)= 0.00008675 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 0.00001 0.00000 -0.00002 -0.00002 2.63806 R2 2.64449 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65410 0.00003 0.00000 0.00017 0.00017 2.65427 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64591 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83925 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R14 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48219 R15 2.10139 -0.00006 0.00000 -0.00018 -0.00018 2.10121 R16 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09142 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 3.17778 -0.00007 0.00000 -0.00047 -0.00047 3.17731 R20 2.76637 -0.00006 0.00000 -0.00007 -0.00007 2.76630 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09759 -0.00002 0.00000 0.00036 0.00035 2.09794 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08428 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A8 2.10596 0.00020 0.00000 -0.00078 -0.00077 2.10519 A9 2.09280 -0.00018 0.00000 0.00123 0.00120 2.09399 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A11 2.07299 0.00003 0.00000 0.00133 0.00130 2.07429 A12 2.11424 -0.00007 0.00000 -0.00133 -0.00131 2.11293 A13 2.09697 0.00001 0.00000 0.00027 0.00026 2.09723 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09367 0.00000 0.00000 -0.00019 -0.00019 2.09348 A17 2.09492 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 1.96750 0.00006 0.00000 0.00021 0.00021 1.96772 A20 1.95999 0.00022 0.00000 0.00348 0.00344 1.96343 A21 1.92632 -0.00018 0.00000 -0.00177 -0.00176 1.92456 A22 1.87647 -0.00001 0.00000 0.00038 0.00039 1.87686 A23 1.82642 0.00003 0.00000 -0.00058 -0.00059 1.82583 A24 1.90118 -0.00014 0.00000 -0.00204 -0.00204 1.89914 A25 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96466 A26 1.90005 0.00028 0.00000 0.00157 0.00155 1.90160 A27 1.97921 -0.00004 0.00000 -0.00042 -0.00040 1.97880 A28 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91388 A29 1.90252 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.79411 -0.00001 0.00000 0.00043 0.00043 1.79454 A31 2.09283 -0.00024 0.00000 -0.00131 -0.00135 2.09148 A32 1.77242 0.00009 0.00000 0.00075 0.00069 1.77311 A33 1.80589 -0.00020 0.00000 -0.00149 -0.00148 1.80441 A34 1.91553 -0.00007 0.00000 -0.00209 -0.00208 1.91344 D1 0.00296 0.00004 0.00000 0.00175 0.00175 0.00471 D2 3.13815 -0.00005 0.00000 -0.00296 -0.00296 3.13519 D3 -3.13813 0.00006 0.00000 0.00288 0.00288 -3.13525 D4 -0.00294 -0.00003 0.00000 -0.00183 -0.00183 -0.00477 D5 0.00738 0.00004 0.00000 0.00190 0.00190 0.00928 D6 -3.13962 0.00001 0.00000 0.00068 0.00067 -3.13894 D7 -3.13471 0.00002 0.00000 0.00077 0.00077 -3.13394 D8 0.00148 -0.00001 0.00000 -0.00046 -0.00045 0.00102 D9 -0.01067 -0.00009 0.00000 -0.00425 -0.00426 -0.01493 D10 3.11217 -0.00019 0.00000 -0.01093 -0.01092 3.10124 D11 3.13734 0.00000 0.00000 0.00047 0.00046 3.13780 D12 -0.02301 -0.00010 0.00000 -0.00621 -0.00620 -0.02921 D13 0.00813 0.00006 0.00000 0.00316 0.00316 0.01129 D14 -3.08953 0.00002 0.00000 0.00115 0.00116 -3.08837 D15 -3.11485 0.00016 0.00000 0.00980 0.00980 -3.10504 D16 0.07068 0.00012 0.00000 0.00780 0.00780 0.07848 D17 0.26541 0.00004 0.00000 0.00996 0.00996 0.27538 D18 2.38828 0.00024 0.00000 0.01319 0.01321 2.40148 D19 -1.76988 0.00009 0.00000 0.01172 0.01171 -1.75816 D20 -2.89503 -0.00006 0.00000 0.00323 0.00324 -2.89179 D21 -0.77216 0.00014 0.00000 0.00647 0.00648 -0.76568 D22 1.35287 -0.00001 0.00000 0.00499 0.00499 1.35786 D23 0.00213 0.00002 0.00000 0.00045 0.00045 0.00258 D24 -3.13591 -0.00003 0.00000 -0.00171 -0.00171 -3.13762 D25 3.09873 0.00006 0.00000 0.00257 0.00256 3.10129 D26 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D27 -1.25170 -0.00005 0.00000 -0.00901 -0.00900 -1.26070 D28 0.87570 -0.00012 0.00000 -0.00948 -0.00949 0.86621 D29 2.86115 0.00001 0.00000 -0.00821 -0.00822 2.85293 D30 1.93433 -0.00009 0.00000 -0.01107 -0.01106 1.92326 D31 -2.22146 -0.00017 0.00000 -0.01154 -0.01155 -2.23301 D32 -0.23601 -0.00003 0.00000 -0.01028 -0.01028 -0.24629 D33 -0.00991 -0.00007 0.00000 -0.00299 -0.00299 -0.01290 D34 3.13709 -0.00004 0.00000 -0.00177 -0.00177 3.13532 D35 3.12813 -0.00002 0.00000 -0.00083 -0.00083 3.12730 D36 -0.00806 0.00001 0.00000 0.00039 0.00039 -0.00767 D37 0.52740 -0.00021 0.00000 -0.01714 -0.01715 0.51025 D38 2.51370 -0.00031 0.00000 -0.01963 -0.01964 2.49406 D39 2.70146 0.00001 0.00000 -0.01430 -0.01429 2.68716 D40 -1.59543 -0.00009 0.00000 -0.01678 -0.01679 -1.61222 D41 -1.61191 -0.00003 0.00000 -0.01578 -0.01577 -1.62768 D42 0.37439 -0.00013 0.00000 -0.01827 -0.01827 0.35612 D43 -1.06409 0.00002 0.00000 -0.00591 -0.00589 -1.06998 D44 1.09331 0.00000 0.00000 -0.00588 -0.00587 1.08744 D45 3.11546 -0.00005 0.00000 -0.00638 -0.00637 3.10908 D46 0.36350 0.00012 0.00000 0.01674 0.01673 0.38024 D47 -1.53937 0.00032 0.00000 0.01877 0.01878 -1.52059 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.064349 0.001800 NO RMS Displacement 0.010704 0.001200 NO Predicted change in Energy=-2.105905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999087 -1.055402 -0.159603 2 6 0 -1.709790 -1.556290 0.029185 3 6 0 -0.633046 -0.677521 0.232244 4 6 0 -0.864190 0.712703 0.225334 5 6 0 -2.159645 1.206994 0.030962 6 6 0 -3.226777 0.325257 -0.153494 7 1 0 0.835783 -2.268517 0.218541 8 1 0 -3.830945 -1.742257 -0.310689 9 1 0 -1.542100 -2.631593 0.029023 10 6 0 0.731518 -1.200541 0.484467 11 6 0 0.306138 1.642864 0.374439 12 1 0 -2.336606 2.281939 0.022103 13 1 0 -4.233846 0.712040 -0.298564 14 1 0 0.717055 1.647121 1.402052 15 8 0 1.328454 1.256589 -0.551763 16 16 0 2.025490 -0.269370 -0.439696 17 8 0 3.148907 -0.229268 0.497974 18 1 0 0.080903 2.685336 0.071558 19 1 0 0.965801 -1.157738 1.570575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396000 0.000000 3 C 2.427856 1.404580 0.000000 4 C 2.798599 2.429371 1.409326 0.000000 5 C 2.420622 2.799662 2.433602 1.400110 0.000000 6 C 1.399320 2.423807 2.807454 2.423931 1.396515 7 H 4.039910 2.650107 2.165390 3.431854 4.592053 8 H 1.089305 2.156246 3.413942 3.887903 3.407059 9 H 2.154709 1.088300 2.164734 3.417955 3.887945 10 C 3.788575 2.508749 1.482970 2.504783 3.789554 11 C 4.300041 3.797072 2.507285 1.502365 2.527459 12 H 3.407307 3.889081 3.421211 2.161438 1.089450 13 H 2.160507 3.409341 3.895947 3.410140 2.157748 14 H 4.853051 4.246903 2.931755 2.181316 3.216987 15 O 4.922062 4.180994 2.864076 2.389012 3.536787 16 S 5.093394 3.978483 2.772346 3.123617 4.462794 17 O 6.238007 5.058427 3.817684 4.131172 5.519209 18 H 4.851072 4.604321 3.441563 2.192745 2.684624 19 H 4.327161 3.113440 2.139638 2.942293 4.210793 6 7 8 9 10 6 C 0.000000 7 H 4.834301 0.000000 8 H 2.159709 4.726033 0.000000 9 H 3.407992 2.412897 2.478938 0.000000 10 C 4.289889 1.105513 4.662810 2.724826 0.000000 11 C 3.807399 3.950156 5.389240 4.669720 2.877153 12 H 2.156813 5.550612 4.305572 4.977357 4.664208 13 H 1.088502 5.903581 2.487178 4.304962 5.378285 14 H 4.440817 4.092312 5.925004 5.029551 2.991881 15 O 4.666489 3.641766 5.972486 4.867787 2.732690 16 S 5.293562 2.417698 6.040188 4.304357 1.842694 17 O 6.432826 3.096313 7.187587 5.291184 2.605249 18 H 4.069566 5.013194 5.920495 5.559289 3.961545 19 H 4.769632 1.754631 5.185517 3.292142 1.111913 11 12 13 14 15 11 C 0.000000 12 H 2.741652 0.000000 13 H 4.683036 2.483330 0.000000 14 H 1.106734 3.410587 5.317696 0.000000 15 O 1.432545 3.848809 5.594624 2.084159 0.000000 16 S 2.697337 5.074477 6.337379 2.962597 1.681359 17 O 3.406093 6.051733 7.485023 3.201890 2.573668 18 H 1.108700 2.451434 4.758986 1.803551 1.996555 19 H 3.115970 5.013485 5.833188 2.820906 3.234936 16 17 18 19 16 S 0.000000 17 O 1.463865 0.000000 18 H 3.573946 4.253163 0.000000 19 H 2.439945 2.603552 4.218924 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 -2.984734 -0.944894 -0.184014 2 6 0 -1.711794 -1.496027 -0.026875 3 6 0 -0.603472 -0.662445 0.195851 4 6 0 -0.786502 0.734220 0.240847 5 6 0 -2.065878 1.279175 0.077959 6 6 0 -3.164521 0.441631 -0.126385 7 1 0 0.809321 -2.301211 0.109960 8 1 0 -3.841209 -1.597038 -0.350581 9 1 0 -1.581363 -2.575735 -0.067063 10 6 0 0.744519 -1.240534 0.414794 11 6 0 0.416613 1.617869 0.410488 12 1 0 -2.205671 2.359166 0.109217 13 1 0 -4.158946 0.867581 -0.246894 14 1 0 0.837074 1.571171 1.433177 15 8 0 1.416220 1.230375 -0.539680 16 16 0 2.061143 -0.321563 -0.489371 17 8 0 3.194041 -0.353591 0.437137 18 1 0 0.224691 2.677636 0.147286 19 1 0 0.990341 -1.244795 1.499185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214902 0.6898870 0.5680340 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 341.0680697801 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000226 0.000291 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789042015912E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009022 -0.000026208 0.000019364 2 6 -0.000007552 0.000000251 0.000254196 3 6 0.000008815 0.000092045 0.000120973 4 6 0.000137608 -0.000203134 -0.000144965 5 6 -0.000005650 0.000055029 0.000169503 6 6 -0.000042721 0.000008243 -0.000077083 7 1 -0.000043008 0.000061002 -0.000124227 8 1 0.000008311 -0.000003591 -0.000024088 9 1 0.000017965 -0.000002106 -0.000120394 10 6 -0.000051096 0.000024665 -0.000380714 11 6 0.000082696 0.000020531 0.000044509 12 1 0.000000405 0.000011765 -0.000030244 13 1 -0.000002647 -0.000001461 0.000041037 14 1 -0.000031386 0.000026196 0.000099249 15 8 -0.000102916 -0.000150607 -0.000304990 16 16 -0.000027016 0.000046515 0.000128460 17 8 0.000064346 0.000057108 0.000247364 18 1 0.000017004 -0.000000176 -0.000048292 19 1 -0.000014136 -0.000016066 0.000130342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380714 RMS 0.000106980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209393 RMS 0.000069216 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.39D-05 DEPred=-2.11D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 5.0454D-01 1.9007D-01 Trust test= 1.61D+00 RLast= 6.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10063 0.11099 0.11509 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33513 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36486 0.39017 0.40416 Eigenvalues --- 0.41667 0.44339 0.45369 0.45859 0.46141 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.40716456D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66951 -1.66951 Iteration 1 RMS(Cart)= 0.02684696 RMS(Int)= 0.00046568 Iteration 2 RMS(Cart)= 0.00054902 RMS(Int)= 0.00011097 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65427 -0.00002 0.00029 -0.00010 0.00017 2.65444 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66324 -0.00015 0.00048 -0.00043 0.00004 2.66328 R7 2.80241 -0.00016 0.00084 -0.00060 0.00023 2.80263 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64607 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00028 -0.00001 2.63902 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R14 3.48219 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R15 2.10121 0.00012 -0.00030 0.00117 0.00087 2.10208 R16 2.09142 0.00008 -0.00005 0.00068 0.00063 2.09205 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R18 2.09514 0.00001 0.00000 0.00008 0.00008 2.09522 R19 3.17731 -0.00008 -0.00079 -0.00091 -0.00171 3.17560 R20 2.76630 0.00021 -0.00011 0.00068 0.00057 2.76687 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09794 -0.00001 0.00058 0.00049 0.00102 2.09896 A5 2.09071 0.00000 -0.00041 -0.00019 -0.00058 2.09013 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08372 0.00005 -0.00093 -0.00010 -0.00100 2.08272 A8 2.10519 0.00003 -0.00129 -0.00244 -0.00354 2.10165 A9 2.09399 -0.00009 0.00200 0.00260 0.00433 2.09832 A10 2.09518 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07429 0.00005 0.00217 0.00188 0.00383 2.07812 A12 2.11293 -0.00005 -0.00219 -0.00175 -0.00374 2.10919 A13 2.09723 -0.00001 0.00044 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A16 2.09348 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.96772 -0.00001 0.00036 -0.00227 -0.00182 1.96590 A20 1.96343 0.00018 0.00574 0.00484 0.01018 1.97361 A21 1.92456 -0.00015 -0.00293 -0.00170 -0.00452 1.92005 A22 1.87686 -0.00004 0.00065 -0.00127 -0.00044 1.87641 A23 1.82583 0.00006 -0.00098 0.00079 -0.00025 1.82558 A24 1.89914 -0.00006 -0.00340 -0.00066 -0.00399 1.89515 A25 1.96466 -0.00004 -0.00036 0.00044 0.00006 1.96472 A26 1.90160 0.00008 0.00258 -0.00051 0.00187 1.90347 A27 1.97880 -0.00001 -0.00068 -0.00084 -0.00141 1.97739 A28 1.91388 0.00000 -0.00188 0.00209 0.00027 1.91415 A29 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A30 1.79454 -0.00002 0.00072 -0.00122 -0.00041 1.79413 A31 2.09148 -0.00015 -0.00225 -0.00161 -0.00427 2.08721 A32 1.77311 0.00003 0.00115 0.00115 0.00165 1.77476 A33 1.80441 -0.00007 -0.00247 0.00007 -0.00229 1.80212 A34 1.91344 0.00002 -0.00348 0.00002 -0.00333 1.91011 D1 0.00471 -0.00001 0.00292 -0.00291 0.00003 0.00474 D2 3.13519 0.00005 -0.00494 0.00721 0.00228 3.13747 D3 -3.13525 -0.00002 0.00481 -0.00492 -0.00010 -3.13535 D4 -0.00477 0.00003 -0.00306 0.00520 0.00215 -0.00262 D5 0.00928 0.00001 0.00317 0.00070 0.00387 0.01315 D6 -3.13894 0.00002 0.00113 0.00190 0.00302 -3.13592 D7 -3.13394 0.00002 0.00128 0.00270 0.00400 -3.12994 D8 0.00102 0.00003 -0.00076 0.00391 0.00315 0.00417 D9 -0.01493 -0.00001 -0.00711 0.00131 -0.00583 -0.02075 D10 3.10124 -0.00002 -0.01823 0.00413 -0.01408 3.08717 D11 3.13780 -0.00007 0.00077 -0.00883 -0.00808 3.12972 D12 -0.02921 -0.00007 -0.01035 -0.00601 -0.01633 -0.04554 D13 0.01129 0.00003 0.00527 0.00248 0.00777 0.01907 D14 -3.08837 0.00002 0.00193 0.00407 0.00604 -3.08233 D15 -3.10504 0.00003 0.01636 -0.00025 0.01612 -3.08892 D16 0.07848 0.00002 0.01302 0.00134 0.01438 0.09286 D17 0.27538 0.00003 0.01663 0.01126 0.02796 0.30334 D18 2.40148 0.00011 0.02205 0.01152 0.03369 2.43517 D19 -1.75816 0.00005 0.01956 0.01279 0.03232 -1.72584 D20 -2.89179 0.00003 0.00541 0.01406 0.01956 -2.87222 D21 -0.76568 0.00011 0.01082 0.01433 0.02529 -0.74039 D22 1.35786 0.00005 0.00833 0.01559 0.02392 1.38178 D23 0.00258 -0.00003 0.00075 -0.00470 -0.00395 -0.00138 D24 -3.13762 0.00000 -0.00286 0.00116 -0.00170 -3.13932 D25 3.10129 -0.00001 0.00428 -0.00624 -0.00200 3.09930 D26 -0.03890 0.00001 0.00067 -0.00038 0.00026 -0.03864 D27 -1.26070 -0.00007 -0.01503 -0.00885 -0.02386 -1.28456 D28 0.86621 -0.00004 -0.01584 -0.00626 -0.02216 0.84405 D29 2.85293 -0.00003 -0.01372 -0.00856 -0.02231 2.83063 D30 1.92326 -0.00008 -0.01847 -0.00728 -0.02570 1.89756 D31 -2.23301 -0.00006 -0.01928 -0.00469 -0.02401 -2.25702 D32 -0.24629 -0.00005 -0.01716 -0.00699 -0.02415 -0.27044 D33 -0.01290 0.00001 -0.00499 0.00311 -0.00190 -0.01480 D34 3.13532 0.00000 -0.00295 0.00190 -0.00105 3.13427 D35 3.12730 -0.00002 -0.00139 -0.00274 -0.00415 3.12315 D36 -0.00767 -0.00002 0.00065 -0.00395 -0.00330 -0.01097 D37 0.51025 -0.00017 -0.02863 -0.02358 -0.05223 0.45803 D38 2.49406 -0.00016 -0.03279 -0.02313 -0.05600 2.43806 D39 2.68716 -0.00009 -0.02386 -0.02413 -0.04798 2.63918 D40 -1.61222 -0.00007 -0.02803 -0.02368 -0.05175 -1.66397 D41 -1.62768 -0.00006 -0.02633 -0.02418 -0.05042 -1.67811 D42 0.35612 -0.00005 -0.03050 -0.02373 -0.05419 0.30193 D43 -1.06998 -0.00002 -0.00983 -0.00873 -0.01840 -1.08838 D44 1.08744 -0.00002 -0.00980 -0.00716 -0.01693 1.07051 D45 3.10908 -0.00002 -0.01064 -0.00687 -0.01742 3.09166 D46 0.38024 0.00015 0.02794 0.02175 0.04963 0.42986 D47 -1.52059 0.00021 0.03136 0.02114 0.05257 -1.46802 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.159097 0.001800 NO RMS Displacement 0.026821 0.001200 NO Predicted change in Energy=-3.917681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000579 -1.054005 -0.151428 2 6 0 -1.709376 -1.555867 0.020826 3 6 0 -0.629723 -0.679295 0.218473 4 6 0 -0.859908 0.711123 0.215772 5 6 0 -2.157786 1.206513 0.040329 6 6 0 -3.228014 0.326506 -0.134128 7 1 0 0.834936 -2.271976 0.181351 8 1 0 -3.833872 -1.740001 -0.298399 9 1 0 -1.541900 -2.631158 0.009858 10 6 0 0.731997 -1.210114 0.470474 11 6 0 0.309173 1.644666 0.350595 12 1 0 -2.333953 2.281658 0.036332 13 1 0 -4.236731 0.714478 -0.263444 14 1 0 0.717984 1.667877 1.379153 15 8 0 1.334348 1.246010 -0.566883 16 16 0 2.048645 -0.266642 -0.406888 17 8 0 3.125856 -0.194752 0.582164 18 1 0 0.081852 2.681275 0.029547 19 1 0 0.951068 -1.193952 1.560944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395974 0.000000 3 C 2.428620 1.404668 0.000000 4 C 2.798747 2.428753 1.409345 0.000000 5 C 2.420127 2.798606 2.433718 1.400243 0.000000 6 C 1.399227 2.423551 2.808394 2.424517 1.396508 7 H 4.037991 2.648037 2.164079 3.431117 4.590878 8 H 1.089296 2.156222 3.414502 3.888038 3.406750 9 H 2.154337 1.088310 2.164569 3.417361 3.886896 10 C 3.787249 2.506397 1.483090 2.508024 3.791564 11 C 4.299921 3.798250 2.509936 1.502143 2.524705 12 H 3.406801 3.888051 3.421230 2.161386 1.089490 13 H 2.160591 3.409223 3.896839 3.410659 2.157867 14 H 4.855825 4.257893 2.944946 2.181416 3.205521 15 O 4.924862 4.178537 2.860272 2.390275 3.544752 16 S 5.116626 3.995968 2.781189 3.131040 4.479314 17 O 6.229742 5.054423 3.804133 4.103799 5.493087 18 H 4.846283 4.600212 3.440271 2.191596 2.681608 19 H 4.308981 3.095303 2.136820 2.952699 4.211826 6 7 8 9 10 6 C 0.000000 7 H 4.833135 0.000000 8 H 2.159745 4.723444 0.000000 9 H 3.407563 2.409932 2.478370 0.000000 10 C 4.290504 1.105324 4.660376 2.720688 0.000000 11 C 3.805811 3.955396 5.389062 4.671750 2.888412 12 H 2.156622 5.549637 4.305292 4.976325 4.667012 13 H 1.088465 5.902420 2.487566 4.304659 5.378750 14 H 4.433981 4.119570 5.928508 5.046162 3.018066 15 O 4.674175 3.631183 5.974851 4.861879 2.733401 16 S 5.316893 2.416708 6.065192 4.319332 1.842136 17 O 6.415329 3.118305 7.183383 5.296372 2.602690 18 H 4.065334 5.012473 5.915076 5.555080 3.969889 19 H 4.759179 1.754680 5.162458 3.268993 1.112375 11 12 13 14 15 11 C 0.000000 12 H 2.736903 0.000000 13 H 4.680549 2.483241 0.000000 14 H 1.107067 3.390312 5.306251 0.000000 15 O 1.432367 3.859128 5.604599 2.084451 0.000000 16 S 2.693073 5.088953 6.363107 2.950079 1.680457 17 O 3.372060 6.019971 7.466555 3.146812 2.570137 18 H 1.108740 2.448644 4.754398 1.803629 1.996112 19 H 3.151940 5.019529 5.820975 2.877054 3.260056 16 17 18 19 16 S 0.000000 17 O 1.464164 0.000000 18 H 3.570570 4.224083 0.000000 19 H 2.436584 2.585752 4.256536 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 -2.992931 -0.936489 -0.172350 2 6 0 -1.719014 -1.492000 -0.040870 3 6 0 -0.604515 -0.664327 0.173465 4 6 0 -0.782517 0.732628 0.229024 5 6 0 -2.063392 1.282050 0.094213 6 6 0 -3.168260 0.449677 -0.097241 7 1 0 0.798804 -2.307108 0.050169 8 1 0 -3.853390 -1.584952 -0.332578 9 1 0 -1.592079 -2.571439 -0.096712 10 6 0 0.739953 -1.254521 0.382342 11 6 0 0.422545 1.616397 0.381377 12 1 0 -2.199238 2.362258 0.135237 13 1 0 -4.163549 0.879358 -0.194869 14 1 0 0.847063 1.583597 1.403290 15 8 0 1.418439 1.217093 -0.567532 16 16 0 2.077906 -0.325997 -0.478583 17 8 0 3.171522 -0.333222 0.494929 18 1 0 0.229468 2.672625 0.104955 19 1 0 0.975535 -1.289838 1.468910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255125 0.6888862 0.5675386 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 341.0977269323 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000466 0.000521 0.000747 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789506381855E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013046 -0.000057626 -0.000023323 2 6 -0.000088069 -0.000116439 0.000035131 3 6 -0.000028089 0.000449728 0.000296636 4 6 0.000139697 -0.000374022 -0.000140299 5 6 -0.000099702 0.000023198 -0.000149293 6 6 0.000033986 0.000051007 -0.000078298 7 1 0.000000603 -0.000042223 -0.000265361 8 1 0.000007732 0.000001919 0.000011960 9 1 -0.000016342 -0.000027572 0.000039178 10 6 0.000118702 0.000088945 -0.000289184 11 6 0.000092528 0.000208479 0.000321278 12 1 -0.000021823 -0.000003027 0.000042785 13 1 0.000004375 -0.000000035 0.000030432 14 1 -0.000041302 -0.000009831 0.000025721 15 8 -0.000131468 -0.000290286 -0.000333061 16 16 -0.000376768 0.000105967 -0.000036178 17 8 0.000404706 -0.000061495 0.000284605 18 1 0.000007042 0.000069756 -0.000020042 19 1 -0.000018855 -0.000016442 0.000247314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449728 RMS 0.000165624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486983 RMS 0.000087850 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.64D-05 DEPred=-3.92D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3591D-01 Trust test= 1.19D+00 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01366 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07729 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19474 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36574 0.38992 0.40428 Eigenvalues --- 0.41664 0.44435 0.45407 0.45869 0.46142 Eigenvalues --- 0.90832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97798535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35704 -0.58813 0.23109 Iteration 1 RMS(Cart)= 0.01032293 RMS(Int)= 0.00007581 Iteration 2 RMS(Cart)= 0.00008405 RMS(Int)= 0.00003327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63788 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66328 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.80263 0.00000 -0.00004 0.00065 0.00060 2.80324 R8 2.64607 0.00013 0.00011 0.00026 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R10 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.08876 0.00011 -0.00010 0.00044 0.00034 2.08909 R14 3.48113 -0.00016 -0.00036 -0.00057 -0.00095 3.48018 R15 2.10208 0.00024 0.00035 0.00067 0.00103 2.10311 R16 2.09205 0.00001 0.00023 -0.00012 0.00012 2.09217 R17 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R18 2.09522 0.00007 0.00003 0.00026 0.00029 2.09551 R19 3.17560 -0.00005 -0.00050 -0.00042 -0.00093 3.17467 R20 2.76687 0.00049 0.00022 0.00056 0.00077 2.76764 A1 2.09846 -0.00003 -0.00008 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A5 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10165 -0.00014 -0.00109 -0.00121 -0.00223 2.09942 A9 2.09832 0.00008 0.00127 0.00137 0.00256 2.10088 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07812 0.00003 0.00107 0.00055 0.00156 2.07968 A12 2.10919 0.00000 -0.00103 -0.00046 -0.00144 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.96590 -0.00003 -0.00070 -0.00104 -0.00170 1.96420 A20 1.97361 0.00001 0.00284 0.00145 0.00416 1.97778 A21 1.92005 -0.00003 -0.00121 -0.00020 -0.00138 1.91867 A22 1.87641 -0.00007 -0.00025 -0.00152 -0.00170 1.87471 A23 1.82558 0.00008 0.00005 0.00096 0.00099 1.82657 A24 1.89515 0.00006 -0.00096 0.00033 -0.00060 1.89455 A25 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A26 1.90347 -0.00019 0.00031 -0.00120 -0.00094 1.90253 A27 1.97739 0.00004 -0.00041 0.00030 -0.00008 1.97731 A28 1.91415 0.00010 0.00036 0.00038 0.00074 1.91489 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A31 2.08721 0.00007 -0.00121 -0.00038 -0.00171 2.08551 A32 1.77476 -0.00003 0.00043 0.00046 0.00069 1.77546 A33 1.80212 0.00007 -0.00048 0.00047 0.00002 1.80214 A34 1.91011 0.00013 -0.00071 0.00119 0.00051 1.91063 D1 0.00474 0.00000 -0.00039 0.00135 0.00096 0.00571 D2 3.13747 0.00002 0.00150 -0.00182 -0.00032 3.13715 D3 -3.13535 0.00000 -0.00070 0.00221 0.00151 -3.13384 D4 -0.00262 0.00001 0.00119 -0.00096 0.00023 -0.00240 D5 0.01315 -0.00002 0.00094 -0.00063 0.00032 0.01347 D6 -3.13592 0.00001 0.00092 0.00085 0.00177 -3.13415 D7 -3.12994 -0.00002 0.00125 -0.00148 -0.00023 -3.13017 D8 0.00417 0.00002 0.00123 -0.00001 0.00122 0.00540 D9 -0.02075 0.00003 -0.00110 -0.00038 -0.00148 -0.02224 D10 3.08717 0.00011 -0.00250 0.00145 -0.00105 3.08612 D11 3.12972 0.00001 -0.00299 0.00280 -0.00020 3.12953 D12 -0.04554 0.00009 -0.00440 0.00463 0.00023 -0.04531 D13 0.01907 -0.00004 0.00205 -0.00132 0.00073 0.01980 D14 -3.08233 -0.00003 0.00189 -0.00138 0.00052 -3.08182 D15 -3.08892 -0.00011 0.00349 -0.00309 0.00040 -3.08853 D16 0.09286 -0.00010 0.00333 -0.00315 0.00018 0.09304 D17 0.30334 0.00008 0.00768 0.00730 0.01500 0.31834 D18 2.43517 -0.00004 0.00898 0.00559 0.01460 2.44977 D19 -1.72584 0.00002 0.00883 0.00688 0.01570 -1.71014 D20 -2.87222 0.00016 0.00624 0.00911 0.01538 -2.85685 D21 -0.74039 0.00004 0.00753 0.00741 0.01498 -0.72542 D22 1.38178 0.00009 0.00739 0.00869 0.01608 1.39786 D23 -0.00138 0.00002 -0.00151 0.00205 0.00053 -0.00085 D24 -3.13932 -0.00001 -0.00021 -0.00164 -0.00185 -3.14117 D25 3.09930 0.00001 -0.00131 0.00213 0.00082 3.10012 D26 -0.03864 -0.00002 0.00000 -0.00156 -0.00156 -0.04021 D27 -1.28456 0.00000 -0.00644 0.00057 -0.00586 -1.29042 D28 0.84405 0.00001 -0.00572 0.00028 -0.00546 0.83859 D29 2.83063 -0.00004 -0.00607 0.00000 -0.00607 2.82456 D30 1.89756 0.00001 -0.00662 0.00050 -0.00611 1.89145 D31 -2.25702 0.00002 -0.00590 0.00020 -0.00571 -2.26273 D32 -0.27044 -0.00003 -0.00625 -0.00007 -0.00632 -0.27676 D33 -0.01480 0.00001 0.00001 -0.00108 -0.00107 -0.01586 D34 3.13427 -0.00003 0.00003 -0.00255 -0.00252 3.13175 D35 3.12315 0.00004 -0.00129 0.00261 0.00132 3.12446 D36 -0.01097 0.00001 -0.00127 0.00113 -0.00014 -0.01110 D37 0.45803 -0.00007 -0.01468 -0.00870 -0.02338 0.43465 D38 2.43806 0.00008 -0.01545 -0.00710 -0.02258 2.41548 D39 2.63918 -0.00016 -0.01383 -0.01016 -0.02399 2.61519 D40 -1.66397 0.00000 -0.01460 -0.00857 -0.02319 -1.68716 D41 -1.67811 -0.00008 -0.01436 -0.00965 -0.02398 -1.70208 D42 0.30193 0.00008 -0.01513 -0.00806 -0.02318 0.27875 D43 -1.08838 -0.00005 -0.00521 -0.00357 -0.00874 -1.09712 D44 1.07051 -0.00007 -0.00469 -0.00398 -0.00865 1.06186 D45 3.09166 -0.00002 -0.00475 -0.00349 -0.00821 3.08345 D46 0.42986 0.00012 0.01385 0.00743 0.02127 0.45113 D47 -1.46802 0.00000 0.01443 0.00631 0.02076 -1.44726 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.059046 0.001800 NO RMS Displacement 0.010318 0.001200 NO Predicted change in Energy=-7.097271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001049 -1.053552 -0.147371 2 6 0 -1.709389 -1.555531 0.020491 3 6 0 -0.628539 -0.679341 0.215383 4 6 0 -0.858293 0.710946 0.212514 5 6 0 -2.156772 1.206527 0.040563 6 6 0 -3.227979 0.327015 -0.129578 7 1 0 0.834428 -2.271981 0.159546 8 1 0 -3.835032 -1.739432 -0.290756 9 1 0 -1.542513 -2.630960 0.009444 10 6 0 0.732638 -1.214081 0.463881 11 6 0 0.310045 1.646117 0.343490 12 1 0 -2.332949 2.281678 0.038152 13 1 0 -4.237169 0.715331 -0.253787 14 1 0 0.718037 1.675207 1.372290 15 8 0 1.335447 1.242646 -0.571773 16 16 0 2.056873 -0.264045 -0.393697 17 8 0 3.117031 -0.181720 0.613410 18 1 0 0.082200 2.680913 0.016485 19 1 0 0.946999 -1.213393 1.555960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395903 0.000000 3 C 2.429080 1.404966 0.000000 4 C 2.798995 2.428612 1.409146 0.000000 5 C 2.419935 2.798129 2.433631 1.400434 0.000000 6 C 1.399207 2.423348 2.808708 2.424838 1.396415 7 H 4.036044 2.646439 2.163306 3.430155 4.589276 8 H 1.089274 2.156166 3.414904 3.888265 3.406612 9 H 2.154097 1.088355 2.164850 3.417270 3.886463 10 C 3.786795 2.505330 1.483408 2.509976 3.793051 11 C 4.300291 3.799078 2.510997 1.502236 2.523923 12 H 3.406544 3.887585 3.421119 2.161530 1.089492 13 H 2.160617 3.409064 3.897107 3.410903 2.157769 14 H 4.856655 4.261153 2.948830 2.181673 3.202762 15 O 4.925225 4.177511 2.858477 2.389625 3.545681 16 S 5.125092 4.003026 2.784759 3.133096 4.483968 17 O 6.226538 5.053042 3.799387 4.093992 5.483464 18 H 4.845566 4.599703 3.440351 2.191740 2.680931 19 H 4.302786 3.087251 2.136510 2.960913 4.217326 6 7 8 9 10 6 C 0.000000 7 H 4.831306 0.000000 8 H 2.159790 4.721253 0.000000 9 H 3.407307 2.408577 2.478021 0.000000 10 C 4.291113 1.105501 4.659300 2.718523 0.000000 11 C 3.805448 3.957311 5.389422 4.673002 2.893754 12 H 2.156368 5.548227 4.305086 4.975905 4.668983 13 H 1.088431 5.900506 2.487759 4.304431 5.379281 14 H 4.432186 4.130931 5.929243 5.050793 3.028763 15 O 4.675337 3.624701 5.975418 4.860586 2.733399 16 S 5.324356 2.415007 6.074694 4.326706 1.841632 17 O 6.408587 3.128172 7.181584 5.298575 2.602586 18 H 4.064413 5.011734 5.914267 5.554794 3.974193 19 H 4.758606 1.755919 5.153144 3.255591 1.112918 11 12 13 14 15 11 C 0.000000 12 H 2.735431 0.000000 13 H 4.679771 2.482887 0.000000 14 H 1.107129 3.384708 5.302788 0.000000 15 O 1.432461 3.861182 5.606535 2.085110 0.000000 16 S 2.691388 5.092910 6.371320 2.944807 1.679965 17 O 3.360508 6.008454 7.459288 3.127179 2.570509 18 H 1.108895 2.448020 4.753263 1.803869 1.996318 19 H 3.170582 5.027655 5.819859 2.903475 3.272654 16 17 18 19 16 S 0.000000 17 O 1.464573 0.000000 18 H 3.569363 4.214402 0.000000 19 H 2.436030 2.581044 4.275919 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 -2.995922 -0.933390 -0.167190 2 6 0 -1.721969 -1.490556 -0.044072 3 6 0 -0.604921 -0.664887 0.166652 4 6 0 -0.780791 0.732013 0.225240 5 6 0 -2.061873 1.283220 0.097900 6 6 0 -3.168996 0.452835 -0.088414 7 1 0 0.794248 -2.308114 0.018255 8 1 0 -3.858096 -1.580564 -0.323202 9 1 0 -1.596990 -2.570134 -0.102443 10 6 0 0.738585 -1.260769 0.367689 11 6 0 0.424864 1.615924 0.372921 12 1 0 -2.196384 2.363437 0.142988 13 1 0 -4.164384 0.883985 -0.177831 14 1 0 0.851035 1.586476 1.394314 15 8 0 1.418265 1.212501 -0.577000 16 16 0 2.083836 -0.326584 -0.474453 17 8 0 3.163282 -0.326699 0.515381 18 1 0 0.231676 2.671383 0.093041 19 1 0 0.971271 -1.313880 1.454714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259778 0.6886176 0.5673990 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 341.0992653462 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000171 0.000287 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789612806570E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070526 -0.000107155 -0.000024466 2 6 -0.000078857 -0.000069608 0.000141955 3 6 0.000038857 0.000332567 0.000114137 4 6 0.000106593 -0.000271343 -0.000124241 5 6 -0.000119624 0.000001242 0.000023701 6 6 0.000033626 0.000101085 -0.000018715 7 1 -0.000000253 -0.000035724 -0.000183576 8 1 0.000003129 0.000002989 -0.000013060 9 1 0.000003771 -0.000001500 0.000018811 10 6 0.000040062 0.000077230 -0.000025654 11 6 0.000004109 0.000155630 0.000227657 12 1 0.000008262 0.000003368 -0.000029085 13 1 -0.000002952 0.000001217 -0.000040063 14 1 -0.000029394 -0.000020662 -0.000025961 15 8 -0.000017011 -0.000220566 -0.000180548 16 16 -0.000228229 0.000127782 -0.000086840 17 8 0.000212378 -0.000051463 0.000159291 18 1 0.000008595 -0.000007249 0.000019979 19 1 -0.000053588 -0.000017840 0.000046677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332567 RMS 0.000107708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260377 RMS 0.000058416 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.10D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 8.4853D-01 2.3392D-01 Trust test= 1.50D+00 RLast= 7.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19262 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33469 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36574 0.38761 0.40390 Eigenvalues --- 0.41697 0.44167 0.45324 0.45857 0.46186 Eigenvalues --- 0.89770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.05102319D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77415 -0.66303 -0.57907 0.46795 Iteration 1 RMS(Cart)= 0.00776870 RMS(Int)= 0.00004084 Iteration 2 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63788 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00079 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.08909 0.00008 0.00027 0.00028 0.00055 2.08964 R14 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R15 2.10311 0.00004 0.00098 -0.00048 0.00050 2.10361 R16 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R19 3.17467 -0.00009 -0.00069 -0.00039 -0.00107 3.17360 R20 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00009 -0.00014 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09942 -0.00014 -0.00176 -0.00058 -0.00234 2.09708 A9 2.10088 0.00009 0.00190 0.00057 0.00249 2.10337 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07968 -0.00001 0.00102 -0.00008 0.00097 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00022 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00012 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.96420 -0.00003 -0.00162 -0.00036 -0.00196 1.96223 A20 1.97778 -0.00001 0.00274 0.00050 0.00324 1.98102 A21 1.91867 -0.00002 -0.00075 -0.00021 -0.00097 1.91770 A22 1.87471 -0.00005 -0.00155 -0.00060 -0.00214 1.87257 A23 1.82657 0.00005 0.00101 0.00037 0.00138 1.82795 A24 1.89455 0.00006 0.00004 0.00030 0.00035 1.89490 A25 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A26 1.90253 -0.00011 -0.00125 -0.00015 -0.00136 1.90117 A27 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A28 1.91489 0.00006 0.00113 -0.00053 0.00059 1.91548 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A31 2.08551 0.00005 -0.00117 -0.00023 -0.00137 2.08414 A32 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A33 1.80214 0.00001 0.00045 -0.00057 -0.00012 1.80202 A34 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 D1 0.00571 -0.00003 -0.00007 -0.00111 -0.00119 0.00452 D2 3.13715 0.00002 0.00139 -0.00098 0.00041 3.13757 D3 -3.13384 -0.00005 -0.00019 -0.00159 -0.00178 -3.13562 D4 -0.00240 0.00001 0.00127 -0.00145 -0.00018 -0.00258 D5 0.01347 -0.00002 -0.00021 -0.00094 -0.00116 0.01231 D6 -3.13415 -0.00002 0.00139 -0.00233 -0.00094 -3.13509 D7 -3.13017 -0.00001 -0.00009 -0.00047 -0.00056 -3.13073 D8 0.00540 -0.00001 0.00151 -0.00185 -0.00034 0.00506 D9 -0.02224 0.00006 0.00020 0.00273 0.00293 -0.01930 D10 3.08612 0.00011 0.00273 0.00153 0.00425 3.09037 D11 3.12953 0.00001 -0.00127 0.00259 0.00133 3.13086 D12 -0.04531 0.00005 0.00127 0.00139 0.00265 -0.04266 D13 0.01980 -0.00005 -0.00005 -0.00232 -0.00237 0.01743 D14 -3.08182 -0.00004 0.00053 -0.00312 -0.00259 -3.08441 D15 -3.08853 -0.00008 -0.00249 -0.00110 -0.00360 -3.09212 D16 0.09304 -0.00008 -0.00191 -0.00190 -0.00382 0.08922 D17 0.31834 0.00006 0.01006 0.00469 0.01475 0.33309 D18 2.44977 -0.00003 0.00886 0.00400 0.01286 2.46263 D19 -1.71014 0.00002 0.01026 0.00459 0.01484 -1.69530 D20 -2.85685 0.00010 0.01256 0.00347 0.01603 -2.84081 D21 -0.72542 0.00001 0.01137 0.00278 0.01414 -0.71128 D22 1.39786 0.00007 0.01277 0.00336 0.01613 1.41399 D23 -0.00085 -0.00001 -0.00024 0.00029 0.00005 -0.00079 D24 -3.14117 0.00003 -0.00082 0.00205 0.00123 -3.13994 D25 3.10012 -0.00001 -0.00079 0.00111 0.00032 3.10044 D26 -0.04021 0.00003 -0.00137 0.00287 0.00150 -0.03871 D27 -1.29042 0.00002 -0.00297 0.00172 -0.00126 -1.29168 D28 0.83859 0.00002 -0.00225 0.00082 -0.00143 0.83715 D29 2.82456 0.00000 -0.00333 0.00159 -0.00174 2.82281 D30 1.89145 0.00002 -0.00241 0.00091 -0.00151 1.88995 D31 -2.26273 0.00003 -0.00169 0.00001 -0.00168 -2.26441 D32 -0.27676 0.00000 -0.00277 0.00078 -0.00199 -0.27875 D33 -0.01586 0.00004 0.00036 0.00135 0.00172 -0.01414 D34 3.13175 0.00004 -0.00124 0.00273 0.00150 3.13325 D35 3.12446 0.00000 0.00095 -0.00041 0.00054 3.12501 D36 -0.01110 0.00000 -0.00066 0.00098 0.00032 -0.01078 D37 0.43465 -0.00002 -0.01588 -0.00252 -0.01840 0.41625 D38 2.41548 0.00007 -0.01451 -0.00260 -0.01710 2.39838 D39 2.61519 -0.00010 -0.01721 -0.00308 -0.02030 2.59489 D40 -1.68716 -0.00001 -0.01585 -0.00316 -0.01901 -1.70617 D41 -1.70208 -0.00003 -0.01678 -0.00281 -0.01959 -1.72168 D42 0.27875 0.00006 -0.01542 -0.00288 -0.01830 0.26045 D43 -1.09712 -0.00002 -0.00605 -0.00100 -0.00706 -1.10418 D44 1.06186 -0.00004 -0.00583 -0.00167 -0.00750 1.05436 D45 3.08345 -0.00001 -0.00531 -0.00153 -0.00685 3.07660 D46 0.45113 0.00003 0.01415 0.00171 0.01586 0.46698 D47 -1.44726 0.00000 0.01312 0.00227 0.01539 -1.43187 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.040089 0.001800 NO RMS Displacement 0.007766 0.001200 NO Predicted change in Energy=-4.084132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001232 -1.053355 -0.142929 2 6 0 -1.709661 -1.555175 0.024757 3 6 0 -0.627763 -0.678843 0.214989 4 6 0 -0.857286 0.711059 0.211136 5 6 0 -2.156092 1.206701 0.040015 6 6 0 -3.227628 0.327460 -0.128230 7 1 0 0.833503 -2.270794 0.138332 8 1 0 -3.835491 -1.739285 -0.284308 9 1 0 -1.543140 -2.630696 0.015749 10 6 0 0.733305 -1.216896 0.457759 11 6 0 0.310393 1.647361 0.340351 12 1 0 -2.331874 2.281911 0.035707 13 1 0 -4.236658 0.715950 -0.253162 14 1 0 0.718354 1.678761 1.368995 15 8 0 1.335223 1.241226 -0.574682 16 16 0 2.061997 -0.260874 -0.385283 17 8 0 3.110501 -0.172638 0.634040 18 1 0 0.082149 2.681332 0.010951 19 1 0 0.945416 -1.230861 1.550459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429345 1.405223 0.000000 4 C 2.799111 2.428394 1.408730 0.000000 5 C 2.419831 2.797766 2.433450 1.400658 0.000000 6 C 1.399329 2.423209 2.808868 2.425043 1.396266 7 H 4.033169 2.644370 2.162287 3.428631 4.586973 8 H 1.089255 2.156054 3.415165 3.888361 3.406523 9 H 2.153884 1.088373 2.165027 3.417001 3.886119 10 C 3.786072 2.503999 1.483559 2.511536 3.794331 11 C 4.300498 3.799534 2.511389 1.502276 2.523477 12 H 3.406457 3.887223 3.420848 2.161657 1.089493 13 H 2.160756 3.408952 3.897272 3.411121 2.157670 14 H 4.856510 4.261523 2.949925 2.181680 3.201792 15 O 4.925074 4.177381 2.857195 2.388658 3.545184 16 S 5.130599 4.008585 2.787442 3.134100 4.486305 17 O 6.223554 5.051396 3.795585 4.086943 5.476536 18 H 4.845493 4.599866 3.440405 2.191938 2.680505 19 H 4.298267 3.079348 2.136141 2.968934 4.224039 6 7 8 9 10 6 C 0.000000 7 H 4.828536 0.000000 8 H 2.159929 4.718117 0.000000 9 H 3.407186 2.406862 2.477806 0.000000 10 C 4.291551 1.105792 4.658053 2.715954 0.000000 11 C 3.805167 3.958080 5.389613 4.673620 2.897690 12 H 2.156183 5.545923 4.305031 4.975561 4.670664 13 H 1.088427 5.897494 2.487988 4.304346 5.379761 14 H 4.431531 4.138451 5.929077 5.051441 3.035689 15 O 4.674815 3.618618 5.975287 4.860593 2.733241 16 S 5.328446 2.413120 6.080811 4.332885 1.841227 17 O 6.403360 3.135715 7.179453 5.299123 2.602423 18 H 4.063829 5.010421 5.914130 5.555109 3.977415 19 H 4.760321 1.757296 5.146061 3.241571 1.113184 11 12 13 14 15 11 C 0.000000 12 H 2.734418 0.000000 13 H 4.679258 2.482716 0.000000 14 H 1.107035 3.383096 5.301937 0.000000 15 O 1.432658 3.860467 5.605814 2.085629 0.000000 16 S 2.689985 5.094025 6.375319 2.940247 1.679398 17 O 3.352499 6.000188 7.453687 3.112910 2.571309 18 H 1.108917 2.446969 4.752323 1.803937 1.996765 19 H 3.186185 5.037328 5.822114 2.924104 3.283198 16 17 18 19 16 S 0.000000 17 O 1.464980 0.000000 18 H 3.568386 4.207648 0.000000 19 H 2.436128 2.578226 4.291919 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 -2.997749 -0.931245 -0.163209 2 6 0 -1.724247 -1.489678 -0.043039 3 6 0 -0.605162 -0.665160 0.163046 4 6 0 -0.779427 0.731442 0.223492 5 6 0 -2.060466 1.284139 0.099769 6 6 0 -3.168912 0.455355 -0.084685 7 1 0 0.790192 -2.307766 -0.011074 8 1 0 -3.860991 -1.577435 -0.317256 9 1 0 -1.600692 -2.569430 -0.101566 10 6 0 0.737706 -1.265744 0.355273 11 6 0 0.426622 1.615164 0.369493 12 1 0 -2.193527 2.364522 0.145168 13 1 0 -4.163857 0.887813 -0.172655 14 1 0 0.854210 1.585707 1.390192 15 8 0 1.417674 1.209938 -0.582408 16 16 0 2.087653 -0.326087 -0.472257 17 8 0 3.157257 -0.323264 0.528795 18 1 0 0.233580 2.670627 0.089439 19 1 0 0.969001 -1.335685 1.441914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257699 0.6885832 0.5673925 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 341.1082954159 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000107 0.000220 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668654264E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060169 -0.000077504 -0.000011757 2 6 -0.000099174 -0.000044578 -0.000001250 3 6 0.000050783 0.000112879 0.000030568 4 6 0.000022391 -0.000049733 -0.000026356 5 6 -0.000095440 -0.000008413 -0.000046259 6 6 0.000024312 0.000081885 0.000030403 7 1 0.000009865 -0.000017774 -0.000044494 8 1 -0.000011225 0.000008261 0.000009766 9 1 0.000005770 0.000003507 0.000035137 10 6 0.000009379 -0.000023867 0.000119002 11 6 -0.000046657 0.000067097 0.000046622 12 1 0.000014334 0.000005816 0.000003971 13 1 -0.000006042 -0.000009125 -0.000028128 14 1 0.000004673 -0.000009294 -0.000005049 15 8 0.000073864 -0.000061459 -0.000030634 16 16 -0.000016484 0.000094397 -0.000024288 17 8 0.000002221 -0.000014171 -0.000007253 18 1 0.000016373 -0.000046337 0.000029964 19 1 -0.000019114 -0.000011586 -0.000079961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119002 RMS 0.000045959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081986 RMS 0.000022903 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.58D-06 DEPred=-4.08D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 8.4853D-01 1.9532D-01 Trust test= 1.37D+00 RLast= 6.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01019 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16029 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23785 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33112 0.33573 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38414 0.40342 Eigenvalues --- 0.41690 0.43963 0.45302 0.45833 0.46166 Eigenvalues --- 0.89676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82518282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52515 -0.66931 -0.03326 0.39570 -0.21829 Iteration 1 RMS(Cart)= 0.00230713 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00011 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.08964 0.00003 0.00028 -0.00004 0.00024 2.08988 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R16 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R19 3.17360 -0.00006 -0.00023 -0.00015 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00002 2.08227 A8 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A9 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.96223 0.00000 -0.00042 0.00001 -0.00043 1.96180 A20 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A21 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A22 1.87257 0.00000 -0.00071 0.00006 -0.00069 1.87188 A23 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A24 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A28 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A29 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A30 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08403 A32 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 0.00452 0.00000 -0.00039 0.00007 -0.00032 0.00420 D2 3.13757 -0.00001 -0.00079 0.00034 -0.00045 3.13712 D3 -3.13562 0.00000 -0.00051 0.00019 -0.00031 -3.13594 D4 -0.00258 0.00000 -0.00091 0.00046 -0.00045 -0.00303 D5 0.01231 -0.00001 -0.00093 -0.00021 -0.00114 0.01117 D6 -3.13509 -0.00001 -0.00114 -0.00001 -0.00115 -3.13623 D7 -3.13073 -0.00001 -0.00080 -0.00034 -0.00114 -3.13187 D8 0.00506 -0.00001 -0.00101 -0.00014 -0.00115 0.00391 D9 -0.01930 0.00002 0.00186 0.00024 0.00210 -0.01721 D10 3.09037 0.00003 0.00250 0.00050 0.00300 3.09336 D11 3.13086 0.00002 0.00226 -0.00004 0.00223 3.13308 D12 -0.04266 0.00003 0.00290 0.00022 0.00313 -0.03953 D13 0.01743 -0.00002 -0.00204 -0.00039 -0.00243 0.01500 D14 -3.08441 -0.00003 -0.00225 -0.00075 -0.00301 -3.08741 D15 -3.09212 -0.00003 -0.00267 -0.00065 -0.00332 -3.09544 D16 0.08922 -0.00003 -0.00288 -0.00101 -0.00389 0.08533 D17 0.33309 0.00003 0.00280 0.00060 0.00339 0.33648 D18 2.46263 0.00001 0.00155 0.00079 0.00234 2.46496 D19 -1.69530 0.00001 0.00236 0.00070 0.00306 -1.69224 D20 -2.84081 0.00003 0.00344 0.00087 0.00429 -2.83652 D21 -0.71128 0.00001 0.00220 0.00106 0.00324 -0.70804 D22 1.41399 0.00002 0.00300 0.00096 0.00396 1.41794 D23 -0.00079 0.00001 0.00075 0.00025 0.00100 0.00021 D24 -3.13994 0.00001 0.00084 -0.00015 0.00069 -3.13925 D25 3.10044 0.00001 0.00097 0.00061 0.00158 3.10202 D26 -0.03871 0.00001 0.00105 0.00021 0.00126 -0.03744 D27 -1.29168 0.00002 0.00245 0.00026 0.00271 -1.28897 D28 0.83715 0.00002 0.00190 0.00052 0.00242 0.83958 D29 2.82281 0.00001 0.00212 0.00040 0.00253 2.82534 D30 1.88995 0.00001 0.00223 -0.00010 0.00213 1.89208 D31 -2.26441 0.00001 0.00168 0.00016 0.00185 -2.26256 D32 -0.27875 0.00001 0.00191 0.00005 0.00196 -0.27679 D33 -0.01414 0.00001 0.00074 0.00005 0.00079 -0.01335 D34 3.13325 0.00001 0.00095 -0.00015 0.00080 3.13405 D35 3.12501 0.00001 0.00065 0.00045 0.00110 3.12611 D36 -0.01078 0.00001 0.00086 0.00025 0.00111 -0.00967 D37 0.41625 0.00000 -0.00077 -0.00038 -0.00115 0.41510 D38 2.39838 0.00002 -0.00008 -0.00053 -0.00060 2.39778 D39 2.59489 -0.00001 -0.00181 -0.00023 -0.00204 2.59284 D40 -1.70617 0.00000 -0.00112 -0.00038 -0.00149 -1.70766 D41 -1.72168 0.00000 -0.00133 -0.00044 -0.00179 -1.72347 D42 0.26045 0.00001 -0.00064 -0.00059 -0.00124 0.25921 D43 -1.10418 0.00000 -0.00047 0.00021 -0.00027 -1.10445 D44 1.05436 0.00000 -0.00097 0.00040 -0.00058 1.05378 D45 3.07660 0.00000 -0.00072 0.00023 -0.00050 3.07610 D46 0.46698 -0.00002 0.00011 -0.00023 -0.00011 0.46687 D47 -1.43187 -0.00001 -0.00014 -0.00020 -0.00035 -1.43222 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010589 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-5.410655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001350 -1.053466 -0.141629 2 6 0 -1.710021 -1.555156 0.027516 3 6 0 -0.627802 -0.678525 0.215777 4 6 0 -0.857368 0.711254 0.210968 5 6 0 -2.156080 1.206856 0.037953 6 6 0 -3.227487 0.327540 -0.130023 7 1 0 0.833413 -2.270077 0.133479 8 1 0 -3.835802 -1.739424 -0.281749 9 1 0 -1.543673 -2.630719 0.021353 10 6 0 0.733581 -1.217049 0.456306 11 6 0 0.310151 1.647578 0.341971 12 1 0 -2.331616 2.282105 0.032293 13 1 0 -4.236317 0.715861 -0.257178 14 1 0 0.717894 1.677223 1.370713 15 8 0 1.335169 1.242622 -0.573559 16 16 0 2.061928 -0.259470 -0.385784 17 8 0 3.110802 -0.172780 0.633356 18 1 0 0.082110 2.681988 0.014261 19 1 0 0.946483 -1.234016 1.548622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395648 0.000000 3 C 2.429414 1.405391 0.000000 4 C 2.799147 2.428433 1.408620 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423235 2.808934 2.425073 1.396183 7 H 4.032521 2.644125 2.162165 3.428276 4.586420 8 H 1.089257 2.156048 3.415304 3.888401 3.406499 9 H 2.153860 1.088369 2.165106 3.416980 3.886168 10 C 3.786026 2.503870 1.483652 2.511904 3.794796 11 C 4.300645 3.799669 2.511262 1.502320 2.523680 12 H 3.406587 3.887284 3.420816 2.161690 1.089498 13 H 2.160790 3.408921 3.897356 3.411229 2.157676 14 H 4.855576 4.259956 2.948614 2.181640 3.202690 15 O 4.925849 4.178761 2.857816 2.388526 3.544580 16 S 5.130967 4.009641 2.787854 3.133801 4.485672 17 O 6.223714 5.051568 3.795696 4.087334 5.477038 18 H 4.846199 4.600576 3.440587 2.192055 2.680685 19 H 4.298247 3.077971 2.136216 2.971073 4.226804 6 7 8 9 10 6 C 0.000000 7 H 4.827831 0.000000 8 H 2.159955 4.717581 0.000000 9 H 3.407263 2.406900 2.477929 0.000000 10 C 4.291806 1.105916 4.657988 2.715424 0.000000 11 C 3.805281 3.957940 5.389780 4.673680 2.898008 12 H 2.156214 5.545269 4.305101 4.975623 4.671113 13 H 1.088439 5.896660 2.487858 4.304360 5.380064 14 H 4.431691 4.138269 5.927921 5.049141 3.035325 15 O 4.674605 3.618109 5.976344 4.862553 2.733590 16 S 5.328031 2.412763 6.081472 4.334621 1.841353 17 O 6.403669 3.136086 7.179630 5.299070 2.602504 18 H 4.064195 5.010152 5.914942 5.555905 3.977727 19 H 4.762178 1.757508 5.145478 3.237932 1.113000 11 12 13 14 15 11 C 0.000000 12 H 2.734494 0.000000 13 H 4.679472 2.482903 0.000000 14 H 1.106998 3.384783 5.302684 0.000000 15 O 1.432775 3.859131 5.605269 2.085690 0.000000 16 S 2.689829 5.092899 6.374614 2.939812 1.679201 17 O 3.352947 6.000638 7.454053 3.113233 2.571552 18 H 1.108784 2.446692 4.752699 1.803812 1.996864 19 H 3.188183 5.040664 5.824462 2.925614 3.284580 16 17 18 19 16 S 0.000000 17 O 1.465025 0.000000 18 H 3.568178 4.207845 0.000000 19 H 2.436367 2.578412 4.293774 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 -2.998024 -0.931131 -0.162458 2 6 0 -1.724844 -1.489791 -0.041032 3 6 0 -0.605308 -0.665213 0.163503 4 6 0 -0.779369 0.731318 0.223619 5 6 0 -2.060239 1.284359 0.098210 6 6 0 -3.168710 0.455783 -0.086395 7 1 0 0.789594 -2.307360 -0.016935 8 1 0 -3.861556 -1.577158 -0.315566 9 1 0 -1.601620 -2.569701 -0.097205 10 6 0 0.737691 -1.266528 0.353235 11 6 0 0.426720 1.614687 0.371851 12 1 0 -2.192868 2.364838 0.142743 13 1 0 -4.163415 0.888397 -0.176432 14 1 0 0.853983 1.582935 1.392578 15 8 0 1.417951 1.210894 -0.580649 16 16 0 2.087584 -0.325231 -0.472797 17 8 0 3.157460 -0.324622 0.528033 18 1 0 0.234145 2.670671 0.093976 19 1 0 0.969601 -1.340020 1.439322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254782 0.6885693 0.5673297 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 341.1008877408 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000004 0.000043 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677476714E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039588 -0.000026199 0.000002262 2 6 -0.000040027 0.000012350 -0.000005143 3 6 0.000027026 0.000017806 -0.000010074 4 6 0.000014920 -0.000016139 0.000006309 5 6 -0.000030894 -0.000025181 0.000001574 6 6 0.000025523 0.000040340 0.000013842 7 1 0.000002129 0.000011316 0.000002409 8 1 -0.000006346 0.000005161 0.000005541 9 1 0.000007525 0.000003718 0.000002864 10 6 -0.000044841 -0.000005673 0.000041201 11 6 -0.000042423 -0.000010318 -0.000035113 12 1 0.000009945 -0.000000376 -0.000005256 13 1 0.000000296 -0.000006998 -0.000008829 14 1 0.000007378 -0.000005764 0.000009250 15 8 0.000031604 -0.000007868 0.000019940 16 16 0.000032476 0.000024264 0.000011131 17 8 -0.000043709 0.000000233 -0.000032392 18 1 0.000001583 -0.000006231 0.000008431 19 1 0.000008249 -0.000004439 -0.000027948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044841 RMS 0.000020758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053813 RMS 0.000010940 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.82D-07 DEPred=-5.41D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31380 0.32522 0.32693 Eigenvalues --- 0.32968 0.33075 0.33641 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38089 0.40373 Eigenvalues --- 0.41699 0.43768 0.45233 0.45796 0.46247 Eigenvalues --- 0.90298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.25230544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22987 -0.25565 -0.04092 0.08535 -0.01865 Iteration 1 RMS(Cart)= 0.00052347 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00010 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00004 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R16 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A22 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82832 A24 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A28 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A31 2.08403 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 0.00420 0.00000 -0.00011 0.00020 0.00009 0.00429 D2 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D3 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D4 -0.00303 0.00000 -0.00007 0.00009 0.00001 -0.00301 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00029 0.01089 D6 -3.13623 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D7 -3.13187 0.00000 -0.00016 -0.00014 -0.00030 -3.13217 D8 0.00391 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 -0.01721 0.00000 0.00040 -0.00013 0.00027 -0.01694 D10 3.09336 0.00000 0.00039 -0.00010 0.00029 3.09365 D11 3.13308 0.00000 0.00034 0.00002 0.00036 3.13344 D12 -0.03953 0.00000 0.00033 0.00005 0.00038 -0.03915 D13 0.01500 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.08741 0.00000 -0.00055 -0.00005 -0.00059 -3.08801 D15 -3.09544 0.00000 -0.00040 -0.00007 -0.00046 -3.09590 D16 0.08533 0.00000 -0.00054 -0.00008 -0.00061 0.08472 D17 0.33648 0.00001 -0.00008 0.00019 0.00011 0.33659 D18 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D19 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D20 -2.83652 0.00000 -0.00009 0.00021 0.00013 -2.83640 D21 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D22 1.41794 0.00000 -0.00013 0.00014 0.00001 1.41795 D23 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D24 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D25 3.10202 0.00000 0.00026 0.00014 0.00041 3.10242 D26 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D27 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D28 0.83958 0.00000 0.00054 -0.00001 0.00054 0.84011 D29 2.82534 0.00001 0.00062 0.00011 0.00073 2.82607 D30 1.89208 0.00000 0.00046 0.00008 0.00054 1.89262 D31 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D32 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D33 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D34 3.13405 0.00000 0.00029 -0.00008 0.00022 3.13427 D35 3.12611 0.00000 0.00007 -0.00002 0.00005 3.12616 D36 -0.00967 0.00000 0.00020 -0.00004 0.00016 -0.00951 D37 0.41510 0.00000 0.00080 -0.00001 0.00078 0.41588 D38 2.39778 0.00000 0.00076 -0.00005 0.00071 2.39849 D39 2.59284 0.00000 0.00076 -0.00011 0.00065 2.59349 D40 -1.70766 0.00000 0.00073 -0.00015 0.00058 -1.70708 D41 -1.72347 0.00000 0.00075 -0.00018 0.00058 -1.72289 D42 0.25921 -0.00001 0.00072 -0.00021 0.00051 0.25972 D43 -1.10445 0.00001 0.00036 0.00013 0.00049 -1.10396 D44 1.05378 0.00000 0.00032 0.00002 0.00034 1.05413 D45 3.07610 0.00000 0.00028 0.00003 0.00031 3.07641 D46 0.46687 -0.00002 -0.00093 -0.00010 -0.00103 0.46584 D47 -1.43222 0.00000 -0.00088 -0.00006 -0.00094 -1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-3.921785D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001338 -1.053490 -0.141462 2 6 0 -1.710078 -1.555150 0.027883 3 6 0 -0.627839 -0.678479 0.215891 4 6 0 -0.857421 0.711244 0.210944 5 6 0 -2.156073 1.206848 0.037520 6 6 0 -3.227427 0.327551 -0.130427 7 1 0 0.833399 -2.269919 0.133448 8 1 0 -3.835870 -1.739413 -0.281291 9 1 0 -1.543695 -2.630705 0.022174 10 6 0 0.733553 -1.216908 0.456270 11 6 0 0.310022 1.647515 0.342447 12 1 0 -2.331476 2.282114 0.031479 13 1 0 -4.236215 0.715801 -0.258109 14 1 0 0.717668 1.676567 1.371267 15 8 0 1.335242 1.243056 -0.573085 16 16 0 2.061644 -0.259294 -0.386329 17 8 0 3.111052 -0.173254 0.632257 18 1 0 0.082026 2.682094 0.015329 19 1 0 0.946841 -1.233832 1.548442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.032429 2.644110 2.162104 3.428150 4.586290 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503848 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420745 2.161638 1.089495 13 H 2.160768 3.408867 3.897316 3.411199 2.157664 14 H 4.855158 4.259416 2.948139 2.181537 3.202796 15 O 4.926089 4.179126 2.858053 2.388577 3.544493 16 S 5.130740 4.009577 2.787778 3.133628 4.485349 17 O 6.223726 5.051555 3.795777 4.087618 5.477317 18 H 4.846267 4.600656 3.440580 2.192049 2.680658 19 H 4.298420 3.078078 2.136287 2.971125 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.159931 4.717575 0.000000 9 H 3.407274 2.406891 2.478015 0.000000 10 C 4.291728 1.105900 4.657964 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673543 2.897802 12 H 2.156214 5.545073 4.305079 4.975589 4.670975 13 H 1.088437 5.896510 2.487748 4.304339 5.379991 14 H 4.431557 4.137673 5.927442 5.048406 3.034744 15 O 4.674617 3.618291 5.976676 4.862986 2.733683 16 S 5.327677 2.412751 6.081320 4.334621 1.841419 17 O 6.403812 3.135685 7.179634 5.298862 2.602439 18 H 4.064184 5.010085 5.915033 5.555975 3.977580 19 H 4.762460 1.757428 5.145663 3.237826 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.107018 3.385114 5.302725 0.000000 15 O 1.432782 3.858751 5.605207 2.085625 0.000000 16 S 2.689836 5.092428 6.374189 2.939893 1.679164 17 O 3.353351 6.000907 7.454228 3.113882 2.571436 18 H 1.108757 2.446474 4.752713 1.803800 1.996902 19 H 3.187808 5.040874 5.824840 2.924779 3.284312 16 17 18 19 16 S 0.000000 17 O 1.464983 0.000000 18 H 3.568191 4.208161 0.000000 19 H 2.436359 2.578378 4.293346 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489827 -0.040693 3 6 0 -0.605322 -0.665209 0.163690 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168610 0.455790 -0.086912 7 1 0 0.789610 -2.307245 -0.016805 8 1 0 -3.861563 -1.577177 -0.315304 9 1 0 -1.601598 -2.569751 -0.096419 10 6 0 0.737670 -1.266434 0.353372 11 6 0 0.426614 1.614561 0.372511 12 1 0 -2.192703 2.364848 0.141919 13 1 0 -4.163276 0.888363 -0.177551 14 1 0 0.853679 1.582199 1.393324 15 8 0 1.418138 1.211263 -0.579903 16 16 0 2.087369 -0.325065 -0.473043 17 8 0 3.157665 -0.325122 0.527279 18 1 0 0.234129 2.670691 0.095234 19 1 0 0.969878 -1.339909 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255110 0.6885920 0.5673348 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 341.1030572976 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 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) = -0.789677985064E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007397 -0.000021032 -0.000001957 2 6 -0.000023491 -0.000008743 0.000000221 3 6 0.000016950 0.000002821 0.000000377 4 6 0.000018664 -0.000005376 0.000004800 5 6 -0.000024015 0.000006509 -0.000000346 6 6 -0.000003816 0.000021454 0.000001096 7 1 0.000002856 -0.000001475 0.000002103 8 1 -0.000003546 0.000000955 0.000001837 9 1 0.000003217 -0.000002027 -0.000003371 10 6 -0.000012756 -0.000008886 0.000002937 11 6 -0.000005807 0.000000873 -0.000015114 12 1 0.000001792 0.000003284 -0.000002073 13 1 -0.000002172 -0.000002491 -0.000000714 14 1 0.000004791 0.000001433 0.000008779 15 8 0.000008140 0.000002995 0.000004923 16 16 0.000015917 0.000008293 0.000009772 17 8 -0.000011698 0.000000087 -0.000012690 18 1 0.000002122 0.000001353 0.000000004 19 1 0.000005454 -0.000000027 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024015 RMS 0.000008860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025629 RMS 0.000005135 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.08D-08 DEPred=-3.92D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.15D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02241 Eigenvalues --- 0.02558 0.04139 0.06426 0.06521 0.06806 Eigenvalues --- 0.07363 0.09948 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15445 0.16000 0.16002 0.16009 Eigenvalues --- 0.18815 0.21998 0.22241 0.22756 0.22862 Eigenvalues --- 0.23784 0.24545 0.31499 0.31847 0.32696 Eigenvalues --- 0.32955 0.33246 0.34037 0.34887 0.34902 Eigenvalues --- 0.34989 0.35045 0.36294 0.37994 0.40573 Eigenvalues --- 0.41686 0.43137 0.44995 0.45804 0.50695 Eigenvalues --- 0.88083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.52313630D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01675 0.02660 -0.06730 0.03073 -0.00678 Iteration 1 RMS(Cart)= 0.00007739 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 -0.00001 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R16 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A22 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A23 1.82832 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A28 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A30 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 -0.00001 -0.00001 1.91203 D1 0.00429 0.00000 0.00002 0.00001 0.00003 0.00432 D2 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D3 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D4 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00292 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00004 0.01085 D6 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D7 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 -0.01694 0.00000 0.00002 0.00000 0.00002 -0.01692 D10 3.09365 0.00000 0.00003 -0.00002 0.00001 3.09366 D11 3.13344 0.00000 0.00007 -0.00011 -0.00004 3.13341 D12 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.08801 0.00000 -0.00007 -0.00001 -0.00009 -3.08809 D15 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D16 0.08472 0.00000 -0.00009 0.00001 -0.00008 0.08464 D17 0.33659 0.00000 -0.00010 0.00012 0.00002 0.33660 D18 2.46489 0.00000 -0.00011 0.00014 0.00003 2.46492 D19 -1.69225 0.00000 -0.00012 0.00010 -0.00001 -1.69226 D20 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83639 D21 -0.70810 0.00000 -0.00010 0.00012 0.00003 -0.70807 D22 1.41795 0.00000 -0.00011 0.00009 -0.00002 1.41794 D23 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D24 -3.13894 0.00000 -0.00001 0.00010 0.00010 -3.13885 D25 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D26 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D27 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28823 D28 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D29 2.82607 0.00000 0.00012 -0.00006 0.00007 2.82614 D30 1.89262 0.00000 0.00010 -0.00008 0.00001 1.89263 D31 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D32 -0.27622 0.00000 0.00010 -0.00007 0.00003 -0.27619 D33 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D34 3.13427 0.00000 -0.00001 0.00005 0.00004 3.13430 D35 3.12616 0.00000 0.00004 -0.00010 -0.00005 3.12611 D36 -0.00951 0.00000 0.00004 -0.00006 -0.00001 -0.00953 D37 0.41588 0.00000 0.00025 -0.00013 0.00011 0.41600 D38 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39861 D39 2.59349 0.00000 0.00025 -0.00010 0.00015 2.59364 D40 -1.70708 0.00000 0.00024 -0.00010 0.00015 -1.70693 D41 -1.72289 0.00000 0.00024 -0.00014 0.00010 -1.72279 D42 0.25972 0.00000 0.00024 -0.00014 0.00009 0.25982 D43 -1.10396 0.00000 0.00011 0.00006 0.00017 -1.10379 D44 1.05413 0.00000 0.00010 0.00005 0.00016 1.05428 D45 3.07641 0.00000 0.00009 0.00002 0.00011 3.07653 D46 0.46584 0.00000 -0.00026 0.00004 -0.00021 0.46563 D47 -1.43316 0.00000 -0.00026 0.00004 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.603207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8735 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8999 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5738 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.741 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.24 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5136 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2427 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1188 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.813 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.135 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4389 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6132 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8262 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1161 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4235 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.5962 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.8086 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7142 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.881 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2525 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.397 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2655 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6907 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.1141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001338 -1.053490 -0.141462 2 6 0 -1.710078 -1.555150 0.027883 3 6 0 -0.627839 -0.678479 0.215891 4 6 0 -0.857421 0.711244 0.210944 5 6 0 -2.156073 1.206848 0.037520 6 6 0 -3.227427 0.327551 -0.130427 7 1 0 0.833399 -2.269919 0.133448 8 1 0 -3.835870 -1.739413 -0.281291 9 1 0 -1.543695 -2.630705 0.022174 10 6 0 0.733553 -1.216908 0.456270 11 6 0 0.310022 1.647515 0.342447 12 1 0 -2.331476 2.282114 0.031479 13 1 0 -4.236215 0.715801 -0.258109 14 1 0 0.717668 1.676567 1.371267 15 8 0 1.335242 1.243056 -0.573085 16 16 0 2.061644 -0.259294 -0.386329 17 8 0 3.111052 -0.173254 0.632257 18 1 0 0.082026 2.682094 0.015329 19 1 0 0.946841 -1.233832 1.548442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.032429 2.644110 2.162104 3.428150 4.586290 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503848 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420745 2.161638 1.089495 13 H 2.160768 3.408867 3.897316 3.411199 2.157664 14 H 4.855158 4.259416 2.948139 2.181537 3.202796 15 O 4.926089 4.179126 2.858053 2.388577 3.544493 16 S 5.130740 4.009577 2.787778 3.133628 4.485349 17 O 6.223726 5.051555 3.795777 4.087618 5.477317 18 H 4.846267 4.600656 3.440580 2.192049 2.680658 19 H 4.298420 3.078078 2.136287 2.971125 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.159931 4.717575 0.000000 9 H 3.407274 2.406891 2.478015 0.000000 10 C 4.291728 1.105900 4.657964 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673543 2.897802 12 H 2.156214 5.545073 4.305079 4.975589 4.670975 13 H 1.088437 5.896510 2.487748 4.304339 5.379991 14 H 4.431557 4.137673 5.927442 5.048406 3.034744 15 O 4.674617 3.618291 5.976676 4.862986 2.733683 16 S 5.327677 2.412751 6.081320 4.334621 1.841419 17 O 6.403812 3.135685 7.179634 5.298862 2.602439 18 H 4.064184 5.010085 5.915033 5.555975 3.977580 19 H 4.762460 1.757428 5.145663 3.237826 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.107018 3.385114 5.302725 0.000000 15 O 1.432782 3.858751 5.605207 2.085625 0.000000 16 S 2.689836 5.092428 6.374189 2.939893 1.679164 17 O 3.353351 6.000907 7.454228 3.113882 2.571436 18 H 1.108757 2.446474 4.752713 1.803800 1.996902 19 H 3.187808 5.040874 5.824840 2.924779 3.284312 16 17 18 19 16 S 0.000000 17 O 1.464983 0.000000 18 H 3.568191 4.208161 0.000000 19 H 2.436359 2.578378 4.293346 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489827 -0.040693 3 6 0 -0.605322 -0.665209 0.163690 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168610 0.455790 -0.086912 7 1 0 0.789610 -2.307245 -0.016805 8 1 0 -3.861563 -1.577177 -0.315304 9 1 0 -1.601598 -2.569751 -0.096419 10 6 0 0.737670 -1.266434 0.353372 11 6 0 0.426614 1.614561 0.372511 12 1 0 -2.192703 2.364848 0.141919 13 1 0 -4.163276 0.888363 -0.177551 14 1 0 0.853679 1.582199 1.393324 15 8 0 1.418138 1.211263 -0.579903 16 16 0 2.087369 -0.325065 -0.473043 17 8 0 3.157665 -0.325122 0.527279 18 1 0 0.234129 2.670691 0.095234 19 1 0 0.969878 -1.339909 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255110 0.6885920 0.5673348 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX 0.04582 -0.04946 0.10907 -0.02859 0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 39 15 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41899 40 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 44 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 45 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 46 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 47 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 48 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 49 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 50 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 51 1D-2 -0.00737 0.00014 -0.01541 0.01636 -0.01551 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 57 19 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 22 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 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19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86898 40 1PX 1.59200 41 1PY 1.50870 42 1PZ 1.58911 43 16 S 1S 1.83800 44 1PX 0.77483 45 1PY 0.76270 46 1PZ 1.04891 47 1D 0 0.08567 48 1D+1 0.07034 49 1D-1 0.03363 50 1D+2 0.06082 51 1D-2 0.10477 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 O -0.558790 16 S 1.220339 17 O -0.703598 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 S 1.220339 17 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030572976D+02 E-N=-6.104235237248D+02 KE=-3.436857210877D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937711 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857210877D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|HJT14|09-Dec-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||optimisation of sem IRC of 42 cycloaddition (exo TS) product using sem||0,1|C,-3.0013379279,-1.0534902322,-0.1414616045|C,-1.71007 84271,-1.5551500993,0.0278831106|C,-0.6278391969,-0.6784792506,0.21589 13546|C,-0.8574213841,0.7112440264,0.2109443604|C,-2.1560728054,1.2068 48171,0.0375198257|C,-3.2274266344,0.3275506049,-0.1304273146|H,0.8333 990078,-2.2699192717,0.1334479335|H,-3.8358695267,-1.7394132715,-0.281 2911556|H,-1.5436947348,-2.6307054685,0.022174192|C,0.7335530008,-1.21 69083632,0.456269948|C,0.3100215273,1.6475149077,0.3424467802|H,-2.331 4759268,2.2821142075,0.0314790727|H,-4.236215123,0.7158011584,-0.25810 88564|H,0.7176680299,1.6765668491,1.3712665755|O,1.3352421677,1.243055 5655,-0.5730850866|S,2.0616442726,-0.2592939882,-0.3863285566|O,3.1110 52348,-0.1732540205,0.6322568588|H,0.0820255415,2.6820943454,0.0153289 724|H,0.9468407915,-1.2338318701,1.5484415898||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0789678|RMSD=6.785e-009|RMSF=8.860e-006|Dipole=-1.54 00488,-0.438812,-0.339362|PG=C01 [X(C8H8O2S1)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 17:57:07 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.chk" ---------------------------------------------------------------------- optimisation of sem IRC of 42 cycloaddition (exo TS) product using sem ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0013379279,-1.0534902322,-0.1414616045 C,0,-1.7100784271,-1.5551500993,0.0278831106 C,0,-0.6278391969,-0.6784792506,0.2158913546 C,0,-0.8574213841,0.7112440264,0.2109443604 C,0,-2.1560728054,1.206848171,0.0375198257 C,0,-3.2274266344,0.3275506049,-0.1304273146 H,0,0.8333990078,-2.2699192717,0.1334479335 H,0,-3.8358695267,-1.7394132715,-0.2812911556 H,0,-1.5436947348,-2.6307054685,0.022174192 C,0,0.7335530008,-1.2169083632,0.456269948 C,0,0.3100215273,1.6475149077,0.3424467802 H,0,-2.3314759268,2.2821142075,0.0314790727 H,0,-4.236215123,0.7158011584,-0.2581088564 H,0,0.7176680299,1.6765668491,1.3712665755 O,0,1.3352421677,1.2430555655,-0.5730850866 S,0,2.0616442726,-0.2592939882,-0.3863285566 O,0,3.111052348,-0.1732540205,0.6322568588 H,0,0.0820255415,2.6820943454,0.0153289724 H,0,0.9468407915,-1.2338318701,1.5484415898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8735 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1268 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7166 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0447 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4028 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.8999 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.5863 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5738 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9169 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3231 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.741 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8278 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4089 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7809 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7436 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1726 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5331 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2432 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3822 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2849 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2275 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9588 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5136 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2427 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1188 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.813 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.135 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9219 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4389 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6132 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8262 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1161 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.8283 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.4235 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.5962 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.8086 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.7142 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.881 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.2525 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.397 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.2655 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.6907 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.1141 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001338 -1.053490 -0.141462 2 6 0 -1.710078 -1.555150 0.027883 3 6 0 -0.627839 -0.678479 0.215891 4 6 0 -0.857421 0.711244 0.210944 5 6 0 -2.156073 1.206848 0.037520 6 6 0 -3.227427 0.327551 -0.130427 7 1 0 0.833399 -2.269919 0.133448 8 1 0 -3.835870 -1.739413 -0.281291 9 1 0 -1.543695 -2.630705 0.022174 10 6 0 0.733553 -1.216908 0.456270 11 6 0 0.310022 1.647515 0.342447 12 1 0 -2.331476 2.282114 0.031479 13 1 0 -4.236215 0.715801 -0.258109 14 1 0 0.717668 1.676567 1.371267 15 8 0 1.335242 1.243056 -0.573085 16 16 0 2.061644 -0.259294 -0.386329 17 8 0 3.111052 -0.173254 0.632257 18 1 0 0.082026 2.682094 0.015329 19 1 0 0.946841 -1.233832 1.548442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.032429 2.644110 2.162104 3.428150 4.586290 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503848 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420745 2.161638 1.089495 13 H 2.160768 3.408867 3.897316 3.411199 2.157664 14 H 4.855158 4.259416 2.948139 2.181537 3.202796 15 O 4.926089 4.179126 2.858053 2.388577 3.544493 16 S 5.130740 4.009577 2.787778 3.133628 4.485349 17 O 6.223726 5.051555 3.795777 4.087618 5.477317 18 H 4.846267 4.600656 3.440580 2.192049 2.680658 19 H 4.298420 3.078078 2.136287 2.971125 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.159931 4.717575 0.000000 9 H 3.407274 2.406891 2.478015 0.000000 10 C 4.291728 1.105900 4.657964 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673543 2.897802 12 H 2.156214 5.545073 4.305079 4.975589 4.670975 13 H 1.088437 5.896510 2.487748 4.304339 5.379991 14 H 4.431557 4.137673 5.927442 5.048406 3.034744 15 O 4.674617 3.618291 5.976676 4.862986 2.733683 16 S 5.327677 2.412751 6.081320 4.334621 1.841419 17 O 6.403812 3.135685 7.179634 5.298862 2.602439 18 H 4.064184 5.010085 5.915033 5.555975 3.977580 19 H 4.762460 1.757428 5.145663 3.237826 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.107018 3.385114 5.302725 0.000000 15 O 1.432782 3.858751 5.605207 2.085625 0.000000 16 S 2.689836 5.092428 6.374189 2.939893 1.679164 17 O 3.353351 6.000907 7.454228 3.113882 2.571436 18 H 1.108757 2.446474 4.752713 1.803800 1.996902 19 H 3.187808 5.040874 5.824840 2.924779 3.284312 16 17 18 19 16 S 0.000000 17 O 1.464983 0.000000 18 H 3.568191 4.208161 0.000000 19 H 2.436359 2.578378 4.293346 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489827 -0.040693 3 6 0 -0.605322 -0.665209 0.163690 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168610 0.455790 -0.086912 7 1 0 0.789610 -2.307245 -0.016805 8 1 0 -3.861563 -1.577177 -0.315304 9 1 0 -1.601598 -2.569751 -0.096419 10 6 0 0.737670 -1.266434 0.353372 11 6 0 0.426614 1.614561 0.372511 12 1 0 -2.192703 2.364848 0.141919 13 1 0 -4.163276 0.888363 -0.177551 14 1 0 0.853679 1.582199 1.393324 15 8 0 1.418138 1.211263 -0.579903 16 16 0 2.087369 -0.325065 -0.473043 17 8 0 3.157665 -0.325122 0.527279 18 1 0 0.234129 2.670691 0.095234 19 1 0 0.969878 -1.339909 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255110 0.6885920 0.5673348 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665334528583 -1.759678957697 -0.306913897426 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 -3.259518466300 -2.815365539014 -0.076898547125 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 -1.143892133042 -1.257062304387 0.309328759794 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 -1.472852052305 1.381906274113 0.422680975505 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 -3.893219172615 2.427054714258 0.184744992217 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 -5.987805312787 0.861318714542 -0.164239686993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.492146780583 -4.360060886942 -0.031756161079 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 -7.297296842011 -2.980432370907 -0.595838678564 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 -3.026581262597 -4.856126157006 -0.182204640929 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 1.393993410727 -2.393213622673 0.667775496481 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 0.806183408272 3.051078296032 0.703944471341 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 -4.143608602541 4.468915565967 0.268187479329 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 -7.867452202693 1.678762040677 -0.335522113744 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 1.613218733285 2.989922924374 2.633000657133 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 O15 Shell 15 SP 6 bf 39 - 42 2.679893206201 2.288955991825 -1.095858085979 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 S16 Shell 16 SPD 6 bf 43 - 51 3.944554923563 -0.614283353350 -0.893920804808 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 O17 Shell 17 SP 6 bf 52 - 55 5.967121687100 -0.614391796590 0.996412211945 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.442439905916 5.046873824717 0.179965564115 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 1.832804646449 -2.532060300194 2.719932380175 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 341.1030572976 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_exoTS_opt_fre_sem.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) = -0.789677985083E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX 0.04582 -0.04946 0.10907 -0.02859 0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 39 15 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41899 40 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 44 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 45 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 46 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 47 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 48 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 49 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 50 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 51 1D-2 -0.00737 0.00014 -0.01541 0.01636 -0.01551 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 57 19 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 43 16 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 44 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 45 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 46 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 47 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 48 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 49 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 50 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 51 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 57 19 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.04386 0.03941 -0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 -0.20292 -0.16007 3 1PY 0.16297 0.14692 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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 1.50870 42 1PZ 0.00000 1.58911 43 16 S 1S 0.00000 0.00000 1.83800 44 1PX 0.00000 0.00000 0.00000 0.77483 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76270 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 1.04891 47 1D 0 0.00000 0.08567 48 1D+1 0.00000 0.00000 0.07034 49 1D-1 0.00000 0.00000 0.00000 0.03363 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06082 51 1D-2 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 1D-2 0.10477 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 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 0.84542 57 19 H 1S 0.00000 0.79084 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86898 40 1PX 1.59200 41 1PY 1.50870 42 1PZ 1.58911 43 16 S 1S 1.83800 44 1PX 0.77483 45 1PY 0.76270 46 1PZ 1.04891 47 1D 0 0.08567 48 1D+1 0.07034 49 1D-1 0.03363 50 1D+2 0.06082 51 1D-2 0.10477 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 O -0.558790 16 S 1.220339 17 O -0.703598 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 S 1.220339 17 O -0.703598 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105661 6 C -0.263744 7 H 0.214073 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.108385 15 O -0.760381 16 S 1.587655 17 O -0.817163 18 H 0.129596 19 H 0.207808 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 O -0.760381 16 S 1.587655 17 O -0.817163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030572976D+02 E-N=-6.104235237443D+02 KE=-3.436857210859D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937711 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857210859D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 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 --- -2.3177 -1.2748 -0.9451 0.0692 0.2997 0.7597 Low frequencies --- 46.1230 115.6792 147.1050 Diagonal vibrational polarizability: 36.8173993 35.3993821 54.1960191 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 -- 46.1229 115.6792 147.1050 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6984 270.8252 296.5542 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 18 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1177 351.3911 431.1369 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 17 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 18 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6492 468.6268 558.3030 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4807 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 17 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 18 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8815 798.4017 831.0015 Red. masses -- 4.8007 1.2224 5.2346 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0080 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7708 881.3002 902.3464 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0136 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1968 1067.9887 1084.6592 Red. masses -- 1.8463 6.4587 2.4135 Frc consts -- 1.1952 4.3404 1.6730 IR Inten -- 79.4113 150.8124 78.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.21 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.04 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 16 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0500 1131.3825 1150.4650 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1125 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8454 1199.9596 1236.7809 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1060 54.9167 25.8612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9275 1265.1448 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8419 18.3206 26.1500 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8690 1294.1250 1354.1265 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4450 39.6202 5.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.2011 1532.3534 1638.8144 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 16 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 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9515 2652.9851 2655.3731 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5753 4.4962 4.5101 IR Inten -- 16.7964 67.7609 87.7134 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 0.12 0.01 0.30 0.28 0.01 0.68 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2720.0092 2734.2795 2747.4327 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5090 89.7785 13.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1067 2757.7931 2766.7616 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7523 213.3230 135.8294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 744.066392620.915243181.08682 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.80 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.89 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643974D-46 -46.191131 -106.359011 Total V=0 0.153440D+17 16.185938 37.269499 Vib (Bot) 0.843700D-60 -60.073812 -138.325064 Vib (Bot) 1 0.448363D+01 0.651629 1.500432 Vib (Bot) 2 0.176833D+01 0.247562 0.570033 Vib (Bot) 3 0.137954D+01 0.139733 0.321748 Vib (Bot) 4 0.829639D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192109 -0.442347 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303257 5.303446 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233766D+01 0.368780 0.849148 Vib (V=0) 3 0.196735D+01 0.293882 0.676689 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007398 -0.000021031 -0.000001957 2 6 -0.000023491 -0.000008744 0.000000222 3 6 0.000016950 0.000002821 0.000000378 4 6 0.000018665 -0.000005375 0.000004801 5 6 -0.000024015 0.000006508 -0.000000347 6 6 -0.000003817 0.000021454 0.000001095 7 1 0.000002856 -0.000001475 0.000002103 8 1 -0.000003546 0.000000955 0.000001838 9 1 0.000003217 -0.000002027 -0.000003370 10 6 -0.000012757 -0.000008885 0.000002935 11 6 -0.000005807 0.000000873 -0.000015115 12 1 0.000001792 0.000003284 -0.000002073 13 1 -0.000002171 -0.000002491 -0.000000715 14 1 0.000004792 0.000001433 0.000008779 15 8 0.000008141 0.000002994 0.000004923 16 16 0.000015920 0.000008291 0.000009775 17 8 -0.000011700 0.000000090 -0.000012691 18 1 0.000002121 0.000001353 0.000000003 19 1 0.000005455 -0.000000027 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024015 RMS 0.000008860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025629 RMS 0.000005135 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010560 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A21 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00000 0.00010 0.00010 1.90105 A27 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 0.00429 0.00000 0.00000 0.00007 0.00007 0.00436 D2 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D3 -3.13583 0.00000 0.00000 0.00010 0.00010 -3.13574 D4 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D7 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D10 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D11 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D12 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D15 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 0.33659 0.00000 0.00000 0.00010 0.00010 0.33669 D18 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D19 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D20 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D21 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D22 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D23 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D24 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D27 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D28 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D29 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D30 1.89262 0.00000 0.00000 -0.00019 -0.00019 1.89243 D31 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D32 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12616 0.00000 0.00000 -0.00008 -0.00008 3.12609 D36 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D37 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D38 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D39 2.59349 0.00000 0.00000 0.00005 0.00005 2.59355 D40 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D41 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D42 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D43 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D44 1.05413 0.00000 0.00000 0.00028 0.00028 1.05441 D45 3.07641 0.00000 0.00000 0.00022 0.00022 3.07664 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43316 0.00000 0.00000 -0.00020 -0.00020 -1.43336 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.817761D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8735 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8999 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5738 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.741 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.24 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5136 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2427 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1188 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.813 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.135 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4389 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6132 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8262 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1161 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4235 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.5962 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.8086 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7142 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.881 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2525 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.397 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2655 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6907 -DE/DX = 0.0 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 17:57:13 2016.