Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8020. 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 11-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_TS_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 product (endo TS) using sem --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8177 -1.0711 0.06494 C -1.58609 -1.39158 0.63655 C -0.53581 -0.45907 0.62374 C -0.7286 0.80046 0.02491 C -1.96901 1.10904 -0.55413 C -3.01061 0.18071 -0.53081 H 0.88984 -1.87845 1.42391 H -3.62835 -1.7983 0.07696 H -1.4365 -2.37051 1.08819 C 0.78857 -0.80164 1.20258 C 0.35708 1.83634 0.00159 H -2.12095 2.07754 -1.02956 H -3.96996 0.42719 -0.98189 H 0.32937 2.45936 0.92141 O 1.70071 1.33609 -0.04384 S 2.08514 -0.29028 0.00739 O 1.80767 -0.98021 -1.24755 H 0.28637 2.49442 -0.89031 H 0.96167 -0.26969 2.15669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,16) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,15) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6984 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6657 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6145 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6715 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7681 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4389 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6399 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6357 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.1633 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3949 estimate D2E/DX2 ! ! A22 A(7,10,16) 109.7175 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3688 estimate D2E/DX2 ! ! A24 A(16,10,19) 108.486 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8585 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.938 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0491 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.1863 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3236 estimate D2E/DX2 ! ! A30 A(15,11,18) 103.9358 estimate D2E/DX2 ! ! A31 A(11,15,16) 123.6157 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.3826 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.0954 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.9527 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2663 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6237 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2727 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9617 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2094 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2577 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4616 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.8073 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 133.2411 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -107.6195 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.5052 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -45.0714 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 74.068 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2768 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8496 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.5472 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 30.9407 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 150.0152 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.739 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -149.7731 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -30.6986 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9936 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.281 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2769 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 59.2822 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -57.5422 estimate D2E/DX2 ! ! D39 D(7,10,16,15) -177.4974 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 65.6783 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -61.6816 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -178.5059 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -3.2101 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 118.8868 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -126.6324 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -37.3985 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 74.7358 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 -2.817700 -1.071097 0.064935 2 6 0 -1.586090 -1.391582 0.636549 3 6 0 -0.535810 -0.459066 0.623735 4 6 0 -0.728598 0.800455 0.024914 5 6 0 -1.969009 1.109038 -0.554128 6 6 0 -3.010610 0.180712 -0.530811 7 1 0 0.889839 -1.878445 1.423905 8 1 0 -3.628351 -1.798301 0.076959 9 1 0 -1.436495 -2.370512 1.088185 10 6 0 0.788565 -0.801638 1.202577 11 6 0 0.357079 1.836335 0.001587 12 1 0 -2.120949 2.077541 -1.029558 13 1 0 -3.969962 0.427193 -0.981885 14 1 0 0.329371 2.459359 0.921407 15 8 0 1.700714 1.336092 -0.043840 16 16 0 2.085142 -0.290277 0.007392 17 8 0 1.807667 -0.980205 -1.247549 18 1 0 0.286368 2.494415 -0.890309 19 1 0 0.961670 -0.269692 2.156686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805112 2.431957 1.407887 0.000000 5 C 2.420021 2.795968 2.429068 1.403258 0.000000 6 C 1.399698 2.421589 2.804804 2.429093 1.395445 7 H 4.030441 2.643329 2.165037 3.428268 4.583741 8 H 1.089094 2.156245 3.414136 3.894202 3.406509 9 H 2.154820 1.088420 2.163463 3.418581 3.884332 10 C 3.791040 2.511455 1.485390 2.501075 3.786939 11 C 4.305391 3.820802 2.540312 1.500762 2.499693 12 H 3.405481 3.885460 3.417663 2.163678 1.089549 13 H 2.160651 3.407362 3.893183 3.414588 2.156780 14 H 4.806425 4.310439 3.058488 2.162166 3.046821 15 O 5.120787 4.325068 2.944535 2.488612 3.711983 16 S 4.964962 3.884154 2.697732 3.017803 4.325451 17 O 4.808835 3.903414 3.043875 3.350008 4.371390 18 H 4.822925 4.575846 3.419262 2.176532 2.668148 19 H 4.393326 3.171835 2.151336 2.923469 4.223540 6 7 8 9 10 6 C 0.000000 7 H 4.824370 0.000000 8 H 2.160435 4.715371 0.000000 9 H 3.407012 2.401389 2.480773 0.000000 10 C 4.289916 1.103973 4.665780 2.724948 0.000000 11 C 3.790233 4.013279 5.394433 4.700549 2.930437 12 H 2.153649 5.543839 4.303347 4.973780 4.662335 13 H 1.088383 5.892492 2.488106 4.304741 5.378241 14 H 4.296119 4.402632 5.874038 5.145265 3.305150 15 O 4.875307 3.625609 6.183684 4.986228 2.637321 16 S 5.145695 2.440806 5.909567 4.230534 1.836047 17 O 5.007718 2.964104 5.654546 4.232398 2.659619 18 H 4.043825 4.984142 5.889656 5.527224 3.936539 19 H 4.817106 1.769241 5.265947 3.362489 1.106009 11 12 13 14 15 11 C 0.000000 12 H 2.694822 0.000000 13 H 4.655769 2.478865 0.000000 14 H 1.111304 3.155332 5.122156 0.000000 15 O 1.434455 4.015781 5.819157 2.018418 0.000000 16 S 2.740203 4.936905 6.177193 3.388016 1.671971 17 O 3.405502 4.983107 5.952507 4.326700 2.612582 18 H 1.110652 2.447110 4.732667 1.812565 2.014596 19 H 3.073326 5.016392 5.887043 3.061607 2.822595 16 17 18 19 16 S 0.000000 17 O 1.458722 0.000000 18 H 3.434525 3.809850 0.000000 19 H 2.425300 3.579016 4.168993 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 2.823427 -0.914149 0.155665 2 6 0 1.609000 -1.421601 -0.306909 3 6 0 0.509640 -0.567286 -0.492362 4 6 0 0.635847 0.804736 -0.202923 5 6 0 1.859736 1.302797 0.269478 6 6 0 2.950164 0.449676 0.443887 7 1 0 -0.839636 -2.205281 -0.921092 8 1 0 3.672356 -1.581276 0.298446 9 1 0 1.511202 -2.484775 -0.518462 10 6 0 -0.796240 -1.102695 -0.955392 11 6 0 -0.504436 1.760064 -0.401387 12 1 0 1.960528 2.361455 0.506546 13 1 0 3.896324 0.843227 0.810595 14 1 0 -0.513956 2.154481 -1.440300 15 8 0 -1.818723 1.214580 -0.220390 16 16 0 -2.114367 -0.397428 0.110538 17 8 0 -1.795271 -0.763597 1.486026 18 1 0 -0.466376 2.609035 0.313698 19 1 0 -1.001448 -0.815137 -2.003464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720902 0.7881620 0.6593775 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.335503664412 -1.727491586505 0.294164762171 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 3.040568530988 -2.686437496655 -0.579973410321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.963080962092 -1.072015128520 -0.930429656943 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 1.201577447847 1.520730376202 -0.383469422683 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 3.514392556801 2.461929949010 0.509239769028 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 5.575001472683 0.849764822947 0.838824134592 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 -1.586681495078 -4.167377595409 -1.740611324740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.939747835191 -2.988177995663 0.563980838219 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 2.855758717581 -4.695544952077 -0.979750840629 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 -1.504675096497 -2.083791816900 -1.805429064976 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 -0.953246357868 3.326038401130 -0.758512007684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.704860626315 4.462504104786 0.957233721488 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 7.362985529412 1.593468339906 1.531802502566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.971235470515 4.071379200668 -2.721772664623 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 -3.436887667642 2.295222638597 -0.416476865900 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 -3.995575344219 -0.751029136962 0.208886265806 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 -3.392570354410 -1.442988278612 2.808182145814 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 -0.881323458763 4.930361262418 0.592803823565 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 -1.892461682973 -1.540386177377 -3.785999167155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167367006 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) = -0.772089585679E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31539 -0.19849 -0.10293 0.37635 2 1PX -0.02194 -0.09701 0.04158 -0.05713 -0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00178 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00979 5 2 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 6 1PX -0.03218 0.00439 -0.03383 -0.14502 0.12127 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04451 0.03820 9 3 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 10 1PX -0.05638 0.10114 -0.08502 -0.08821 0.08684 11 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14884 12 1PZ 0.00798 0.03381 -0.01973 -0.05006 0.00393 13 4 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 14 1PX -0.04274 0.07702 -0.13681 -0.08760 0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17607 -0.08998 16 1PZ -0.00762 0.00820 -0.02403 -0.06267 0.00664 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30887 -0.19515 18 1PX -0.02430 -0.02681 -0.05761 -0.04201 0.16311 19 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 20 1PZ -0.00957 -0.03182 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18297 22 1PX -0.02043 -0.11109 0.03774 0.04991 0.04416 23 1PY -0.00580 -0.04053 0.03609 -0.03473 -0.14213 24 1PZ -0.00691 -0.04202 0.01860 0.00899 -0.01203 25 7 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 26 8 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10442 28 10 C 1S 0.23714 0.08122 0.03029 0.44594 -0.06248 29 1PX -0.02371 0.08406 -0.00719 0.09486 -0.03072 30 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 31 1PZ 0.07846 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 33 1PX -0.03384 0.04594 -0.14918 0.02104 -0.20559 34 1PY -0.07554 -0.04640 -0.08137 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01613 -0.02699 0.00384 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 38 14 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 39 15 O 1S 0.28674 0.04789 0.62553 -0.17032 0.43314 40 1PX 0.06856 0.05933 0.19119 -0.05577 -0.05897 41 1PY -0.12483 0.03424 -0.00036 -0.04990 -0.09655 42 1PZ 0.03415 -0.02235 -0.02804 -0.01730 0.01975 43 16 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 44 1PX 0.18068 -0.00706 0.02524 0.06852 -0.01272 45 1PY 0.00907 0.03230 0.17731 -0.05010 0.14032 46 1PZ 0.17272 -0.12590 -0.18236 -0.16482 -0.05021 47 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01828 48 1D+1 0.00803 -0.01164 -0.01764 -0.02248 -0.00243 49 1D-1 -0.03035 0.01488 0.01052 0.01860 -0.00605 50 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 51 1D-2 -0.00447 0.00419 0.01567 -0.00949 0.00717 52 17 O 1S 0.47865 -0.25615 -0.33198 -0.23449 -0.09930 53 1PX -0.03300 0.02938 0.03627 0.03361 0.00041 54 1PY 0.07716 -0.02919 -0.00915 -0.03138 0.01706 55 1PZ -0.26288 0.10949 0.11418 0.04293 0.01596 56 18 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 57 19 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05532 0.20893 2 1PX -0.10191 0.13743 0.02773 -0.15718 0.07409 3 1PY -0.15996 0.06583 -0.10310 -0.21822 -0.12488 4 1PZ -0.06100 0.05361 -0.00962 -0.08697 -0.00472 5 2 C 1S 0.34551 -0.12297 -0.03926 0.32048 -0.14930 6 1PX 0.05209 0.13262 0.23153 0.06169 0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07557 -0.01228 0.05115 9 3 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 10 1PX 0.15117 -0.19073 0.00128 0.08267 -0.11633 11 1PY -0.03962 -0.07803 0.20599 -0.26096 0.12342 12 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 14 1PX -0.12862 -0.17100 -0.06496 0.14600 0.15110 15 1PY 0.00846 0.14586 0.07414 0.30332 0.05242 16 1PZ -0.04357 -0.03746 -0.00945 0.10265 0.05281 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX -0.11909 0.12389 -0.21328 -0.04146 -0.23510 19 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 20 1PZ -0.03193 0.04041 -0.06723 0.02102 -0.07044 21 6 C 1S -0.28324 0.24965 -0.17780 -0.18813 -0.20468 22 1PX 0.04487 0.12301 0.02666 -0.12724 -0.08330 23 1PY -0.14700 -0.12008 -0.20097 0.17251 -0.14030 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 26 8 H 1S 0.08225 0.16479 0.16596 -0.02447 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07715 28 10 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 29 1PX 0.08940 -0.08035 -0.17921 -0.12730 -0.02550 30 1PY -0.02482 -0.04386 0.10276 -0.13030 -0.09303 31 1PZ 0.00391 -0.04209 0.05287 -0.02629 -0.19548 32 11 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 33 1PX -0.03505 -0.01379 0.24014 0.03425 -0.01501 34 1PY 0.03577 0.08800 -0.06865 0.12857 -0.10315 35 1PZ -0.00676 -0.03948 0.00165 0.02828 0.04944 36 12 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03862 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14359 39 15 O 1S -0.03996 -0.24067 -0.19236 -0.00988 0.20683 40 1PX 0.14976 0.16741 -0.10767 -0.03657 -0.05966 41 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09291 42 1PZ -0.02207 -0.06617 0.04776 0.01340 -0.01936 43 16 S 1S -0.22250 0.00795 0.35015 0.15177 -0.29712 44 1PX -0.05611 0.07149 0.02059 -0.00508 0.00106 45 1PY -0.06075 -0.17853 0.09496 -0.02703 -0.02839 46 1PZ 0.18550 -0.07078 -0.11446 -0.05803 -0.01110 47 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 48 1D+1 0.02319 -0.01484 -0.01149 -0.00597 -0.00561 49 1D-1 -0.01077 0.01949 0.00232 0.00736 0.00313 50 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 51 1D-2 0.00424 -0.01284 0.00615 -0.00658 -0.00744 52 17 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 53 1PX -0.02086 0.01789 -0.00584 -0.01219 0.03203 54 1PY 0.00053 -0.04206 0.04363 -0.00283 -0.06215 55 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17358 56 18 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 57 19 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S 0.01634 0.04394 0.06564 -0.14794 0.07911 2 1PX 0.22499 0.03886 0.20315 -0.18031 -0.23957 3 1PY -0.13193 -0.28154 0.05865 0.11928 0.02091 4 1PZ 0.03986 -0.01496 0.11120 -0.00573 -0.06156 5 2 C 1S 0.05145 0.00927 -0.09743 0.13778 -0.03221 6 1PX -0.07156 0.15463 -0.18514 0.02245 0.17052 7 1PY -0.23884 -0.15511 0.04439 -0.19487 0.21822 8 1PZ -0.07876 0.06579 0.01961 0.01275 0.09285 9 3 C 1S 0.07894 0.03201 0.09506 -0.20780 0.04336 10 1PX -0.16264 -0.18182 -0.04110 0.06427 -0.13270 11 1PY -0.08481 0.15890 -0.16577 0.03851 -0.02854 12 1PZ -0.10262 0.07639 0.10410 0.10115 -0.04455 13 4 C 1S 0.06494 0.00212 0.01750 0.16379 -0.19068 14 1PX -0.20311 -0.11453 0.07734 -0.15203 -0.15275 15 1PY 0.14762 -0.17595 0.05863 0.09809 -0.03101 16 1PZ -0.05719 0.03246 0.22024 0.10867 0.04624 17 5 C 1S -0.00091 0.12164 0.00716 -0.13431 0.03483 18 1PX 0.01970 0.12993 -0.21951 -0.02456 0.20402 19 1PY 0.24668 0.14400 0.06632 -0.25652 0.05535 20 1PZ 0.04392 0.11210 0.03020 0.01158 0.12432 21 6 C 1S 0.07062 -0.06366 -0.04037 0.15704 -0.04721 22 1PX 0.28187 -0.00386 0.09862 0.02977 -0.26676 23 1PY 0.09113 0.20516 -0.17949 0.03639 0.00379 24 1PZ 0.09965 0.06061 0.04067 0.05135 -0.05667 25 7 H 1S -0.06035 -0.13212 0.12064 0.12921 -0.15154 26 8 H 1S 0.17747 0.15626 0.12513 -0.22501 -0.10404 27 9 H 1S 0.18726 0.08270 -0.06589 0.20304 -0.19396 28 10 C 1S -0.02795 -0.04666 0.00635 0.02162 0.05163 29 1PX 0.25742 -0.01497 0.13106 -0.19414 0.12621 30 1PY 0.07228 0.18349 -0.18462 -0.16200 0.24050 31 1PZ -0.03625 0.21999 0.22645 -0.06390 -0.09496 32 11 C 1S 0.00887 -0.10825 -0.03837 0.00488 0.06933 33 1PX 0.26722 -0.22736 -0.03967 0.07673 0.02040 34 1PY -0.09816 -0.26266 0.11272 -0.28911 0.10201 35 1PZ 0.03258 0.06311 0.41935 0.29174 0.28522 36 12 H 1S 0.16148 0.17346 0.04336 -0.24554 0.09345 37 13 H 1S 0.23488 0.02918 0.00267 0.12021 -0.19927 38 14 H 1S -0.03708 -0.15869 -0.25522 -0.25906 -0.12183 39 15 O 1S 0.01753 -0.08720 0.04474 -0.05733 -0.12716 40 1PX -0.16919 0.37078 0.02331 0.22134 0.08448 41 1PY -0.26658 0.14092 0.18251 -0.10666 -0.15133 42 1PZ 0.10890 -0.07116 0.29420 0.16608 0.28282 43 16 S 1S -0.14037 -0.01167 0.02147 -0.07911 -0.06594 44 1PX -0.03523 0.17939 0.01267 0.08754 0.08653 45 1PY 0.26570 -0.19159 -0.06898 0.01357 0.22386 46 1PZ 0.05227 -0.02040 0.13565 -0.03924 0.02116 47 1D 0 -0.02365 0.00555 -0.00616 -0.02113 -0.01822 48 1D+1 0.00770 -0.00417 0.01553 -0.00473 -0.00157 49 1D-1 -0.01157 0.00567 0.01955 0.02167 0.03073 50 1D+2 -0.03058 0.04244 0.00767 -0.01109 -0.00158 51 1D-2 0.01938 -0.00185 -0.01072 0.01357 0.02282 52 17 O 1S 0.15090 -0.08023 -0.18417 0.08040 0.07079 53 1PX 0.01715 0.08874 -0.01835 0.08540 0.08760 54 1PY 0.08369 -0.06953 0.02756 -0.01780 0.15117 55 1PZ 0.15825 -0.10450 -0.16160 0.10323 0.14082 56 18 H 1S -0.01756 -0.16275 0.21598 -0.02947 0.21918 57 19 H 1S -0.01102 -0.12651 -0.18944 0.04478 0.10856 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 1 1 C 1S 0.05001 0.00585 -0.04387 -0.04105 -0.00525 2 1PX -0.03290 -0.06819 -0.04316 0.20427 0.28269 3 1PY 0.17057 0.02741 -0.20523 0.12911 -0.24632 4 1PZ 0.08327 -0.02464 0.03343 0.05818 0.06492 5 2 C 1S -0.02325 0.06962 0.01147 0.03915 -0.06164 6 1PX -0.11992 -0.08016 0.08404 -0.20780 -0.17475 7 1PY 0.08733 0.38004 -0.05983 -0.17739 0.06506 8 1PZ 0.08825 0.02285 0.12935 -0.14144 -0.02036 9 3 C 1S -0.01013 0.03913 0.03104 -0.00256 0.02554 10 1PX -0.07400 0.34831 -0.03093 0.03695 0.23647 11 1PY -0.24575 -0.00275 0.18523 -0.10749 0.01363 12 1PZ 0.12635 0.07471 0.19199 -0.07622 0.09390 13 4 C 1S -0.07568 -0.01288 0.02762 -0.04861 -0.04645 14 1PX -0.02800 -0.06818 0.02638 0.26833 0.13735 15 1PY 0.17621 -0.00159 -0.22110 0.06095 -0.16553 16 1PZ 0.08279 0.00211 0.08493 0.10294 0.03868 17 5 C 1S 0.03898 -0.04787 -0.05739 0.03779 0.04739 18 1PX -0.06602 -0.09003 0.03673 -0.21520 0.06148 19 1PY 0.05469 0.40497 -0.09744 -0.09199 -0.15780 20 1PZ 0.02948 0.06366 0.07814 -0.08442 0.01334 21 6 C 1S -0.01870 -0.04860 0.01296 0.00915 -0.06051 22 1PX -0.11239 0.34115 0.07713 0.04310 -0.06957 23 1PY -0.19663 -0.03348 0.19078 -0.16166 0.17303 24 1PZ -0.03142 0.10288 0.13267 -0.02906 0.03446 25 7 H 1S 0.05786 -0.01311 0.00115 -0.35781 0.16899 26 8 H 1S -0.05885 -0.05074 0.04719 0.04339 0.29363 27 9 H 1S -0.07689 -0.23015 0.02474 0.17183 -0.06238 28 10 C 1S -0.00331 -0.02844 0.03146 -0.02642 -0.03324 29 1PX 0.03081 -0.28544 -0.20026 -0.09037 -0.11136 30 1PY -0.07762 -0.00658 0.03810 0.49090 -0.25799 31 1PZ 0.41448 -0.17219 0.19516 -0.13593 -0.09928 32 11 C 1S 0.01551 -0.01926 0.01655 -0.03427 0.05549 33 1PX 0.06293 -0.01938 0.06580 -0.15180 -0.16035 34 1PY -0.11267 -0.09146 0.37793 0.12319 0.05570 35 1PZ -0.17306 0.08652 0.10335 0.09008 -0.07598 36 12 H 1S 0.05517 0.26722 -0.07584 -0.07212 -0.08505 37 13 H 1S -0.13819 0.20724 0.13975 -0.01795 -0.02487 38 14 H 1S 0.08923 -0.09380 0.03978 -0.04636 0.10480 39 15 O 1S -0.02987 -0.01999 0.09287 -0.07630 -0.17795 40 1PX 0.06648 0.10709 -0.35977 0.14772 0.28397 41 1PY -0.23612 -0.03353 0.07513 0.00282 -0.24918 42 1PZ -0.19663 -0.05212 0.01942 -0.06872 0.07270 43 16 S 1S -0.06983 0.04519 0.02127 0.05730 0.00460 44 1PX 0.22667 -0.00502 0.06687 0.12534 0.06837 45 1PY 0.02297 -0.07586 -0.05922 -0.01341 0.23847 46 1PZ -0.19342 -0.13107 -0.23160 -0.15901 0.01319 47 1D 0 -0.06563 -0.00519 -0.05436 -0.00061 -0.00792 48 1D+1 -0.00120 -0.01618 -0.01614 -0.01262 0.01349 49 1D-1 -0.00442 0.00164 0.02546 0.01043 0.04549 50 1D+2 -0.00642 -0.00654 -0.00084 0.02758 -0.00952 51 1D-2 -0.00769 0.00548 -0.03954 0.00578 0.03344 52 17 O 1S 0.18354 0.08010 0.17965 0.08473 0.03611 53 1PX 0.28715 0.01336 0.18367 0.14556 0.11047 54 1PY -0.12064 -0.11653 -0.18409 -0.04345 0.29113 55 1PZ 0.21431 0.08766 0.23452 0.09435 0.14480 56 18 H 1S -0.12901 -0.01106 0.27070 0.08985 0.01865 57 19 H 1S -0.28507 0.13811 -0.07909 0.18063 0.01874 21 22 23 24 25 O O O O O Eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 1 1 C 1S 0.00497 -0.02412 0.00503 0.00837 0.00297 2 1PX -0.07730 -0.23058 0.10168 0.13933 0.09187 3 1PY -0.01988 0.00330 0.31066 -0.09962 -0.02823 4 1PZ 0.38434 0.05175 0.07965 0.12397 -0.06756 5 2 C 1S 0.00107 0.03406 0.00140 0.00408 0.02955 6 1PX -0.14211 0.13624 -0.09847 -0.19913 -0.11139 7 1PY -0.09153 0.00869 -0.29036 0.08830 0.08841 8 1PZ 0.30411 0.15811 -0.08114 0.00657 -0.02721 9 3 C 1S 0.00718 -0.05159 -0.00483 -0.00259 -0.00908 10 1PX -0.07637 -0.08411 0.07338 0.17077 0.05742 11 1PY -0.05215 0.02399 0.29169 -0.10542 -0.12522 12 1PZ 0.24140 0.06429 0.07716 0.01781 0.07664 13 4 C 1S -0.00424 0.02162 0.00455 0.01171 0.04427 14 1PX -0.11828 0.15234 -0.14585 -0.20843 -0.17313 15 1PY -0.05397 0.00187 -0.29162 0.11721 0.16421 16 1PZ 0.28498 0.08781 -0.11474 -0.02294 0.00305 17 5 C 1S 0.01389 -0.02391 0.00578 -0.00714 -0.00979 18 1PX -0.09340 -0.22881 0.13002 0.17248 0.10835 19 1PY -0.04466 0.04203 0.29114 -0.10095 -0.03922 20 1PZ 0.36212 0.01747 0.07948 0.11308 -0.04214 21 6 C 1S -0.00183 0.01091 -0.00367 -0.00087 0.01006 22 1PX -0.15981 0.21544 -0.11822 -0.21374 -0.05348 23 1PY -0.11891 -0.03383 -0.30341 0.07871 0.08095 24 1PZ 0.35752 0.16949 -0.10730 0.06016 -0.12028 25 7 H 1S -0.05147 -0.00644 0.09477 -0.07095 -0.06864 26 8 H 1S 0.00528 -0.15671 -0.08181 0.16453 0.07569 27 9 H 1S 0.03340 -0.02147 0.26239 -0.05759 -0.04855 28 10 C 1S 0.00068 0.05039 -0.04548 -0.06406 0.05779 29 1PX 0.02061 0.05180 -0.20086 -0.06814 -0.21208 30 1PY 0.06663 0.03459 -0.13352 0.03773 0.13044 31 1PZ -0.15361 -0.04378 -0.05194 -0.21176 0.14466 32 11 C 1S 0.01871 -0.05856 -0.01471 0.02964 -0.00001 33 1PX -0.01925 -0.05234 -0.02488 0.22608 0.11358 34 1PY -0.04741 0.08739 0.07331 -0.10541 -0.16267 35 1PZ -0.07080 -0.18468 -0.02867 0.00997 0.06781 36 12 H 1S 0.02832 0.00365 0.26995 -0.05621 -0.04581 37 13 H 1S -0.04939 0.19366 -0.20999 -0.11666 -0.04542 38 14 H 1S 0.05076 0.13265 0.03935 -0.02298 -0.11260 39 15 O 1S -0.01802 0.00234 -0.00225 0.11631 0.04917 40 1PX -0.02130 -0.05283 -0.08172 -0.20786 -0.20756 41 1PY -0.01866 0.10468 0.07337 0.06301 0.38704 42 1PZ -0.17905 0.01131 0.09909 0.03185 -0.17345 43 16 S 1S 0.03612 -0.15409 -0.00971 -0.12115 0.06394 44 1PX -0.20865 0.27759 0.04813 0.17382 -0.01945 45 1PY 0.02572 0.13644 0.03459 -0.10887 -0.03861 46 1PZ 0.02460 0.17451 0.00784 0.06394 -0.07111 47 1D 0 0.03865 0.05198 0.00370 -0.00382 0.08961 48 1D+1 -0.03598 0.08034 0.02355 0.09546 -0.03696 49 1D-1 -0.02006 0.04335 0.04459 -0.06643 0.15139 50 1D+2 -0.00144 0.04302 0.01055 -0.01902 0.10718 51 1D-2 0.01755 -0.02435 -0.01369 -0.03417 -0.04117 52 17 O 1S -0.00265 -0.10743 -0.00124 -0.06867 0.01792 53 1PX -0.31705 0.38656 0.14543 0.41180 -0.06825 54 1PY 0.04146 0.43159 0.14376 -0.22942 0.58357 55 1PZ 0.03978 -0.22709 0.01334 -0.37945 0.22080 56 18 H 1S -0.04950 -0.07509 0.03258 -0.04247 -0.07057 57 19 H 1S 0.12311 0.05850 0.01394 0.14043 -0.01911 26 27 28 29 30 O O O O V Eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 0.00063 1 1 C 1S -0.00259 -0.00315 -0.00437 0.00995 -0.00343 2 1PX -0.03415 -0.04863 0.14977 -0.01372 -0.13613 3 1PY -0.03852 -0.03237 0.08106 0.00446 -0.08065 4 1PZ 0.16798 0.19308 -0.43892 -0.05638 0.45380 5 2 C 1S 0.01885 0.00438 0.01103 -0.02216 0.00523 6 1PX -0.08573 -0.16853 0.00077 -0.00332 0.07563 7 1PY 0.00689 -0.09012 0.01899 -0.03761 0.05082 8 1PZ 0.14607 0.50757 -0.08116 0.16352 -0.25631 9 3 C 1S -0.01281 -0.00275 -0.01484 0.02120 -0.02848 10 1PX 0.01898 -0.06597 -0.08688 -0.11893 0.09008 11 1PY -0.06125 -0.03539 -0.06742 -0.05368 0.03509 12 1PZ 0.02702 0.31209 0.39846 0.12969 -0.21023 13 4 C 1S -0.00726 -0.01159 -0.01343 0.02443 0.01283 14 1PX 0.06073 0.05923 -0.13235 -0.05137 -0.16253 15 1PY 0.08405 0.01198 -0.09564 -0.01367 -0.07139 16 1PZ -0.14889 -0.17282 0.48413 0.12907 0.44298 17 5 C 1S 0.01626 -0.00690 0.00511 0.01226 0.01284 18 1PX 0.00209 0.16568 -0.04275 0.00447 0.07846 19 1PY 0.00719 0.09965 -0.02060 0.01618 0.05614 20 1PZ -0.08992 -0.49672 0.11585 -0.09340 -0.30526 21 6 C 1S -0.00483 -0.00078 -0.00291 0.00125 0.00001 22 1PX -0.01032 0.09706 0.11228 0.06497 0.04828 23 1PY -0.00527 0.05801 0.06345 0.03325 0.02671 24 1PZ 0.06427 -0.32477 -0.35146 -0.18281 -0.15317 25 7 H 1S -0.07084 -0.02014 -0.03954 0.01210 0.03263 26 8 H 1S 0.01630 0.00531 0.00629 -0.01544 0.00249 27 9 H 1S -0.01653 0.00747 0.00286 -0.00883 -0.00392 28 10 C 1S 0.04982 0.01877 0.03854 -0.11643 -0.01567 29 1PX -0.12452 -0.03953 -0.07342 0.28394 0.03301 30 1PY 0.12498 0.03729 0.07068 -0.11287 -0.03235 31 1PZ 0.08345 -0.05100 -0.03910 -0.22183 -0.02235 32 11 C 1S -0.00913 -0.00617 0.00968 0.03117 0.04734 33 1PX 0.00756 0.02458 0.02084 -0.12105 -0.14458 34 1PY -0.08815 0.04825 0.01053 -0.10188 -0.07314 35 1PZ -0.26028 0.08567 -0.15592 -0.01135 0.01064 36 12 H 1S -0.00962 0.00236 0.00263 0.00014 -0.00140 37 13 H 1S 0.00682 -0.00522 -0.00023 0.00885 0.00113 38 14 H 1S 0.19955 -0.07080 0.16479 0.00363 0.04831 39 15 O 1S 0.01901 0.01283 0.01402 -0.07507 -0.11067 40 1PX 0.03432 0.03335 -0.05202 0.00059 -0.16471 41 1PY 0.20193 -0.12302 -0.05940 0.19443 0.16693 42 1PZ 0.74659 -0.12366 0.13796 0.02030 -0.04862 43 16 S 1S 0.04353 -0.12916 -0.13814 0.37824 0.07146 44 1PX 0.01130 0.07212 0.07812 -0.44781 0.23855 45 1PY -0.05939 0.02837 0.02986 0.01297 0.26618 46 1PZ 0.00585 0.05720 0.08703 -0.10232 0.04825 47 1D 0 -0.06063 0.03947 0.01321 -0.11054 -0.00630 48 1D+1 -0.05757 -0.01983 -0.03385 0.14095 -0.04201 49 1D-1 0.09650 -0.05236 -0.03104 0.04877 -0.01238 50 1D+2 0.00021 -0.02515 -0.03378 0.06535 0.00759 51 1D-2 -0.00144 0.00717 0.00070 0.01105 -0.04561 52 17 O 1S 0.01188 -0.01652 -0.01995 0.03069 -0.01883 53 1PX -0.09291 -0.12637 -0.14950 0.46266 -0.08392 54 1PY -0.10868 -0.01614 -0.09138 -0.05739 -0.15425 55 1PZ 0.18161 -0.10931 -0.08010 0.14111 0.06260 56 18 H 1S -0.22886 0.08577 -0.08592 -0.07067 -0.05935 57 19 H 1S 0.00865 0.07372 0.09230 0.05132 -0.03372 31 32 33 34 35 V V V V V Eigenvalues -- 0.00461 0.01189 0.03006 0.05317 0.09012 1 1 C 1S -0.00100 -0.00166 -0.00008 -0.00570 -0.00668 2 1PX 0.02121 0.08805 0.01803 -0.02353 -0.11598 3 1PY 0.01362 0.05195 0.01159 -0.01370 -0.06950 4 1PZ -0.05674 -0.26988 -0.04644 0.09668 0.39988 5 2 C 1S 0.01231 0.00772 -0.01986 0.02365 0.00309 6 1PX 0.11204 -0.07390 0.05032 -0.01772 0.12352 7 1PY 0.07930 -0.02385 -0.00346 0.02275 0.06687 8 1PZ -0.40931 0.20154 -0.07502 -0.02434 -0.37933 9 3 C 1S -0.00904 -0.05125 -0.01367 -0.00751 -0.01257 10 1PX -0.15077 0.02848 0.00108 0.01659 -0.08918 11 1PY -0.08427 -0.00914 -0.00925 0.03659 -0.04992 12 1PZ 0.48189 0.07375 0.16876 -0.05756 0.37831 13 4 C 1S -0.00193 0.03285 0.02067 -0.01571 0.02445 14 1PX 0.02462 0.04701 -0.00871 0.01325 0.09918 15 1PY 0.01336 0.07698 0.00131 0.01058 0.07846 16 1PZ -0.08406 -0.28724 0.01415 -0.00125 -0.32352 17 5 C 1S 0.00771 0.00699 -0.02527 -0.00406 -0.02331 18 1PX 0.11902 -0.06650 0.06964 -0.02326 -0.08950 19 1PY 0.07415 -0.03687 0.03442 -0.01572 -0.05775 20 1PZ -0.40311 0.18903 -0.11296 0.08458 0.36621 21 6 C 1S -0.00405 -0.00096 0.00386 0.00004 0.00854 22 1PX -0.14151 -0.02292 -0.04805 0.03656 0.11413 23 1PY -0.08837 -0.00865 -0.02300 0.02457 0.07539 24 1PZ 0.46918 0.06982 0.14176 -0.12058 -0.38630 25 7 H 1S -0.00840 0.04141 -0.04728 -0.00384 -0.01241 26 8 H 1S 0.00171 0.00311 -0.00475 0.00775 0.00300 27 9 H 1S -0.00198 -0.00065 0.00235 0.00494 -0.00125 28 10 C 1S 0.05574 -0.01529 -0.16308 0.14828 -0.02596 29 1PX -0.08091 0.05342 0.29870 -0.22875 0.07745 30 1PY 0.04614 -0.03711 -0.13341 0.12946 -0.02840 31 1PZ 0.05759 -0.04122 -0.24931 0.18053 -0.02865 32 11 C 1S 0.02604 0.04591 -0.08385 -0.01214 -0.04620 33 1PX -0.06188 -0.18393 0.18803 0.04360 0.08497 34 1PY -0.03348 -0.07962 0.11209 0.01614 0.07024 35 1PZ 0.01539 0.03051 -0.03403 -0.01138 -0.03576 36 12 H 1S -0.00172 0.00063 0.00037 -0.00164 0.00268 37 13 H 1S 0.00224 0.00106 -0.00728 -0.00151 -0.00950 38 14 H 1S -0.02317 -0.09361 -0.00146 -0.02239 -0.07395 39 15 O 1S -0.04056 -0.16563 0.10678 0.04486 0.01401 40 1PX -0.01294 -0.14895 0.06719 0.04769 0.09994 41 1PY 0.01237 0.29894 0.01308 -0.10544 0.07156 42 1PZ -0.01835 -0.11632 -0.06763 -0.14618 -0.00092 43 16 S 1S -0.04180 0.13892 0.20633 0.00090 0.02977 44 1PX -0.17931 0.30991 0.45418 -0.23452 0.02687 45 1PY 0.16718 0.50371 -0.38337 -0.02158 0.06988 46 1PZ 0.06774 0.15464 0.18367 0.69544 -0.08276 47 1D 0 -0.00331 -0.03051 -0.16137 -0.28866 0.04476 48 1D+1 0.00919 -0.06852 -0.05964 -0.16550 0.03580 49 1D-1 -0.01961 -0.01518 0.08101 0.11190 -0.01368 50 1D+2 0.03298 0.04767 -0.05611 0.03832 0.04276 51 1D-2 -0.03241 -0.07494 0.11991 -0.01798 0.00847 52 17 O 1S 0.00881 -0.04331 -0.12004 -0.15016 0.01673 53 1PX 0.05241 -0.09272 -0.07900 0.20242 -0.02857 54 1PY -0.06217 -0.28196 0.04358 -0.11113 -0.01657 55 1PZ -0.06511 0.11350 0.36362 0.21979 -0.01836 56 18 H 1S 0.00444 -0.00667 0.00995 0.03622 0.01709 57 19 H 1S 0.07439 0.01677 0.06329 0.06955 0.05944 36 37 38 39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S 0.00285 -0.07507 0.03386 0.07243 0.01085 2 1PX 0.03136 0.13594 -0.09288 0.00907 0.24235 3 1PY 0.04998 0.03542 -0.16508 0.17102 0.01806 4 1PZ -0.03588 0.03986 -0.05841 0.04425 0.07529 5 2 C 1S 0.01861 -0.03380 -0.11586 -0.01852 -0.03854 6 1PX -0.03041 0.19948 0.02261 -0.00148 0.37673 7 1PY 0.03009 -0.03583 -0.16344 0.14384 -0.14607 8 1PZ 0.06135 0.06741 -0.02258 0.00465 0.09553 9 3 C 1S 0.02504 -0.13261 0.21915 0.34417 0.32293 10 1PX 0.06469 0.40000 -0.23526 -0.22609 0.09038 11 1PY 0.16646 0.06415 -0.30656 0.36039 -0.20881 12 1PZ -0.04819 0.10760 -0.12395 0.04013 -0.02409 13 4 C 1S 0.07224 -0.14377 -0.15904 -0.33734 0.24739 14 1PX -0.05370 0.38523 0.15464 0.28098 0.06740 15 1PY 0.17449 -0.18100 -0.32912 0.30062 0.22619 16 1PZ 0.16563 0.09667 0.00902 0.10365 0.05564 17 5 C 1S -0.09472 -0.03753 0.08008 0.02611 -0.01925 18 1PX 0.11571 0.21665 -0.01754 0.02930 0.29349 19 1PY 0.09214 -0.02607 -0.12212 0.14136 0.06073 20 1PZ -0.03554 0.05472 -0.03726 0.05465 0.10515 21 6 C 1S 0.02339 -0.07577 -0.01432 -0.07094 0.01250 22 1PX -0.04281 0.12502 0.04878 0.02520 0.18544 23 1PY 0.05116 -0.07839 -0.17509 0.17144 0.00366 24 1PZ 0.05903 0.02919 -0.01414 0.02918 0.05682 25 7 H 1S 0.09057 0.04701 -0.11702 0.13048 -0.23856 26 8 H 1S 0.01819 -0.05547 -0.07730 0.03984 -0.23392 27 9 H 1S 0.04120 0.04270 -0.10229 0.20251 -0.05511 28 10 C 1S 0.03979 0.16931 -0.12977 -0.11919 -0.02826 29 1PX 0.02239 0.31668 -0.32120 -0.16439 -0.13425 30 1PY 0.06147 0.15563 -0.18619 0.00783 -0.22169 31 1PZ 0.02666 0.17129 -0.15118 -0.17062 0.07001 32 11 C 1S -0.25057 0.21588 0.09884 0.18254 -0.04364 33 1PX 0.40292 0.29801 0.40556 0.05758 -0.17004 34 1PY 0.39946 -0.29298 -0.14332 -0.14469 0.12244 35 1PZ -0.09145 0.07853 0.00910 0.09354 0.05327 36 12 H 1S -0.04532 0.04470 0.09086 -0.21324 -0.10078 37 13 H 1S -0.04042 -0.05712 0.06248 -0.04414 -0.23131 38 14 H 1S -0.03141 0.02454 -0.01277 0.00628 0.04389 39 15 O 1S 0.09769 0.01659 0.04293 -0.01398 -0.02220 40 1PX 0.44183 -0.02327 0.11151 -0.08090 -0.00988 41 1PY 0.20388 0.04939 0.12111 0.00352 -0.03220 42 1PZ -0.05974 -0.00863 -0.04275 -0.00721 -0.00553 43 16 S 1S 0.05836 0.00244 0.03606 0.00485 -0.00754 44 1PX -0.06579 -0.02914 0.03499 0.03719 -0.00009 45 1PY 0.27932 0.02028 0.12010 -0.02498 0.01128 46 1PZ -0.04071 -0.01956 0.01940 0.01566 0.00755 47 1D 0 0.10723 0.00559 0.07219 -0.00168 -0.00753 48 1D+1 0.00583 0.00227 -0.01197 -0.00038 -0.00640 49 1D-1 0.03825 -0.00621 0.08017 -0.00389 0.00140 50 1D+2 0.23012 0.07934 0.07918 -0.06377 -0.09182 51 1D-2 -0.01549 -0.03306 -0.03529 0.01725 -0.03913 52 17 O 1S 0.02030 0.00714 -0.00538 -0.00825 0.00029 53 1PX 0.00216 -0.00161 -0.00503 -0.00053 0.00483 54 1PY -0.10845 -0.00521 -0.06801 0.00492 0.00537 55 1PZ -0.04926 -0.01548 0.00563 0.01922 -0.00147 56 18 H 1S -0.11676 -0.00594 0.01916 -0.11105 -0.09634 57 19 H 1S -0.03993 0.07561 -0.06552 -0.13041 0.15015 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17879 0.18103 0.18814 0.19308 1 1 C 1S 0.11565 0.17200 0.14349 -0.09578 -0.12715 2 1PX 0.10639 -0.05208 -0.34857 0.12539 0.11825 3 1PY 0.45130 0.19981 -0.08407 0.05435 0.02731 4 1PZ 0.11216 0.02444 -0.12619 0.04070 0.04350 5 2 C 1S -0.01674 0.14673 -0.20244 0.23712 0.14847 6 1PX 0.19944 -0.24268 -0.31071 -0.07515 0.07191 7 1PY 0.04341 0.15216 -0.12043 0.26145 0.10552 8 1PZ 0.07589 -0.05324 -0.10271 0.04556 0.03381 9 3 C 1S -0.03771 -0.31440 -0.00974 -0.11967 -0.06423 10 1PX 0.03668 -0.29544 0.00736 -0.20492 -0.07494 11 1PY -0.21022 -0.10700 0.11129 0.24360 0.01025 12 1PZ -0.04839 -0.09042 -0.02048 -0.07787 0.00560 13 4 C 1S -0.03084 0.35859 0.06845 -0.16812 -0.08474 14 1PX -0.06323 0.24507 0.22320 -0.12621 -0.11342 15 1PY -0.26396 -0.13695 0.07535 -0.00409 -0.07050 16 1PZ -0.05134 0.03912 0.07492 0.00258 -0.13603 17 5 C 1S -0.04992 -0.06648 -0.23470 0.28591 0.10077 18 1PX -0.32134 0.37652 0.06008 0.06269 -0.10698 19 1PY 0.17725 0.00174 0.18488 -0.22387 -0.10505 20 1PZ -0.07112 0.11980 0.05539 -0.03514 -0.02134 21 6 C 1S -0.07487 -0.20599 0.06890 -0.17831 -0.01070 22 1PX -0.16722 0.23339 -0.16604 0.21462 0.01965 23 1PY 0.52207 0.13055 0.03627 -0.14076 -0.04558 24 1PZ 0.04715 0.09221 -0.04455 0.04348 -0.01277 25 7 H 1S -0.17671 -0.01970 -0.27801 -0.28156 0.00037 26 8 H 1S 0.09907 0.02881 0.13401 0.00631 0.02215 27 9 H 1S 0.11344 -0.00245 0.00604 0.08056 -0.00571 28 10 C 1S 0.01800 0.05963 -0.02746 -0.03830 -0.01109 29 1PX -0.00816 -0.03985 0.05546 0.03862 0.00056 30 1PY -0.13491 0.01945 -0.25396 -0.29326 -0.01301 31 1PZ 0.07624 -0.14098 0.26745 0.23153 0.00271 32 11 C 1S -0.00966 -0.08259 0.01329 0.05862 -0.12769 33 1PX 0.10200 -0.01451 0.00428 0.05592 0.05091 34 1PY -0.06541 -0.06669 -0.03295 0.02926 0.05968 35 1PZ -0.03835 0.04176 0.16774 -0.14731 0.58878 36 12 H 1S -0.10695 -0.01062 -0.00646 -0.01328 0.04254 37 13 H 1S 0.00145 -0.13508 0.10052 -0.00609 0.01171 38 14 H 1S -0.00793 0.12304 0.15639 -0.18351 0.58550 39 15 O 1S 0.01253 -0.00272 -0.00979 0.00906 0.00471 40 1PX 0.03079 0.00036 -0.00974 0.02382 0.01770 41 1PY 0.02158 0.00145 -0.00048 0.01364 0.00442 42 1PZ -0.00406 -0.00554 -0.01644 0.01098 -0.06662 43 16 S 1S 0.00328 0.00470 -0.00400 -0.00226 0.00685 44 1PX -0.00004 0.00360 0.00649 0.01445 0.00331 45 1PY 0.02933 -0.00275 0.01806 0.02203 0.00738 46 1PZ -0.00711 0.00905 -0.02041 -0.03388 0.01477 47 1D 0 0.01722 0.01617 -0.03731 -0.05078 -0.00408 48 1D+1 0.01518 -0.02369 0.06906 0.14095 0.00420 49 1D-1 0.04288 0.01059 -0.01679 0.01714 -0.03743 50 1D+2 0.04680 -0.00031 -0.00588 0.03662 0.06000 51 1D-2 -0.03869 0.01530 -0.06631 -0.04181 0.00822 52 17 O 1S 0.00292 -0.00284 0.00533 0.00852 -0.00547 53 1PX -0.00866 0.00737 -0.02434 -0.04438 -0.00148 54 1PY -0.01707 -0.00584 0.00699 -0.00037 -0.00470 55 1PZ -0.00720 0.00266 -0.00160 -0.00582 0.01354 56 18 H 1S 0.08719 0.09333 -0.10947 0.03979 -0.33643 57 19 H 1S 0.10754 -0.19900 0.37159 0.33466 0.01206 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21653 1 1 C 1S 0.41157 0.18199 -0.00681 -0.08358 0.04467 2 1PX -0.07362 0.02131 -0.04955 -0.01361 0.02379 3 1PY 0.06030 -0.05886 0.08012 0.09003 -0.01396 4 1PZ -0.00497 -0.00280 0.00199 0.00885 0.00565 5 2 C 1S -0.24457 -0.10044 -0.30435 0.00453 -0.04739 6 1PX -0.13216 -0.03974 0.11474 0.08225 0.01168 7 1PY -0.10924 -0.04840 0.22359 0.06661 -0.01297 8 1PZ -0.06434 -0.01878 0.06676 0.04418 -0.00020 9 3 C 1S -0.01565 0.08715 0.11572 0.03623 0.01531 10 1PX 0.13447 0.04110 0.07763 -0.13524 0.06502 11 1PY -0.10149 0.00868 -0.05347 -0.14952 -0.01039 12 1PZ 0.02299 0.00141 0.02624 -0.09512 0.02411 13 4 C 1S -0.00616 -0.05364 0.03429 0.09034 0.02622 14 1PX -0.15013 -0.08595 -0.03825 0.09221 0.00863 15 1PY -0.09146 0.09127 0.16021 -0.03355 0.02966 16 1PZ -0.07086 -0.00810 0.01464 0.03478 -0.00359 17 5 C 1S 0.29216 0.15743 -0.15962 -0.23370 -0.04026 18 1PX 0.07462 0.02899 0.10919 0.01007 0.01601 19 1PY -0.07732 0.01654 -0.33726 -0.16479 -0.01093 20 1PZ 0.01654 0.01122 -0.03190 -0.03401 0.00644 21 6 C 1S -0.37746 -0.08382 -0.25368 0.06213 -0.04703 22 1PX 0.09089 0.05954 -0.07364 0.04312 -0.06218 23 1PY 0.05856 0.00064 -0.05289 0.08849 -0.00007 24 1PZ 0.03108 0.01724 -0.03433 0.03214 -0.02073 25 7 H 1S 0.15213 0.23364 -0.11132 0.39155 -0.11768 26 8 H 1S -0.23728 -0.19224 0.07259 0.12105 -0.05776 27 9 H 1S 0.06645 0.01978 0.45600 0.05034 0.03197 28 10 C 1S -0.07114 -0.22260 0.06807 -0.37921 0.20127 29 1PX 0.03249 -0.00357 -0.01152 -0.11187 -0.06346 30 1PY 0.12829 0.10085 -0.06314 0.19134 0.00620 31 1PZ 0.06100 0.11528 -0.05766 0.16836 -0.11125 32 11 C 1S 0.18335 -0.39831 -0.13144 0.09527 0.07839 33 1PX -0.00032 -0.01050 -0.06120 0.00790 -0.07285 34 1PY 0.23630 -0.29122 -0.03338 0.06940 0.05172 35 1PZ 0.07651 -0.03227 -0.01267 -0.01221 0.02712 36 12 H 1S -0.15760 -0.16071 0.39624 0.32235 0.03728 37 13 H 1S 0.20170 0.01732 0.27160 -0.12679 0.08764 38 14 H 1S -0.12017 0.30496 0.07896 -0.09308 -0.03543 39 15 O 1S 0.00430 0.00128 -0.00469 -0.00625 0.00158 40 1PX -0.00096 0.01953 0.01271 -0.01031 -0.05915 41 1PY -0.00385 0.01105 -0.00944 0.03797 -0.09636 42 1PZ -0.00327 0.00281 0.00023 0.00536 -0.02286 43 16 S 1S -0.00146 -0.00711 0.00574 -0.00842 -0.05090 44 1PX -0.01013 0.02701 -0.01484 0.03689 0.05649 45 1PY -0.01378 0.00965 0.00501 0.00115 -0.00754 46 1PZ 0.00231 -0.00788 0.00210 -0.00173 0.02669 47 1D 0 -0.02479 -0.01452 0.09475 -0.17608 -0.31130 48 1D+1 -0.03827 0.14207 -0.13913 0.25297 0.68762 49 1D-1 -0.10426 0.08677 0.07216 -0.20597 0.27380 50 1D+2 -0.05734 0.20580 -0.04602 -0.00583 0.34781 51 1D-2 0.03031 0.04482 -0.04839 0.13230 0.08155 52 17 O 1S -0.00178 0.00141 -0.00013 -0.00338 0.00927 53 1PX 0.01399 -0.04646 0.03371 -0.05611 -0.17150 54 1PY 0.02629 -0.02961 -0.01550 0.04098 -0.04235 55 1PZ 0.00898 -0.00210 -0.00992 0.03272 -0.02516 56 18 H 1S -0.31840 0.48503 0.10363 -0.11042 -0.08987 57 19 H 1S 0.07397 0.20724 -0.07535 0.30532 -0.21629 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23756 1 1 C 1S -0.35161 -0.01888 -0.05807 -0.08424 0.00508 2 1PX -0.25258 -0.17160 -0.14489 0.26651 -0.00100 3 1PY 0.24516 -0.01077 -0.17907 -0.23228 -0.00063 4 1PZ -0.03540 -0.05386 -0.07668 0.03917 -0.00139 5 2 C 1S -0.01518 -0.14583 -0.31549 0.02956 -0.00351 6 1PX 0.18168 -0.03526 -0.01568 0.04771 -0.00347 7 1PY -0.08929 0.05102 0.26680 0.33255 -0.00619 8 1PZ 0.04022 -0.00621 0.03960 0.07408 0.00177 9 3 C 1S 0.06990 -0.01548 -0.04727 -0.13438 0.00731 10 1PX 0.04919 0.02754 0.06707 -0.16018 0.01361 11 1PY -0.14239 -0.05091 -0.12423 -0.11978 0.01699 12 1PZ -0.01082 0.00840 -0.00328 -0.07558 -0.00753 13 4 C 1S 0.09141 -0.00646 0.01443 0.16804 -0.00820 14 1PX -0.01921 -0.05914 -0.07689 0.12823 0.01193 15 1PY -0.00760 -0.04382 -0.11861 -0.12876 0.01120 16 1PZ -0.00654 -0.03797 -0.04342 0.01835 0.00491 17 5 C 1S 0.22558 0.06575 0.15256 -0.05493 -0.00936 18 1PX 0.19326 -0.04853 -0.05878 0.05068 -0.00030 19 1PY 0.14323 -0.03748 0.13529 0.30474 -0.00207 20 1PZ 0.08854 -0.01844 0.00796 0.07288 -0.00039 21 6 C 1S -0.19521 0.16063 0.25543 0.04508 0.00170 22 1PX -0.00989 0.24460 0.20036 -0.31974 -0.00139 23 1PY -0.24216 0.04528 -0.06229 -0.17083 0.00467 24 1PZ -0.04928 0.08380 0.05155 -0.12946 0.00034 25 7 H 1S 0.07582 0.10386 -0.09083 0.10653 -0.09709 26 8 H 1S 0.53579 0.12697 0.04834 -0.23623 -0.00280 27 9 H 1S -0.05294 0.13233 0.44375 0.25662 0.00098 28 10 C 1S -0.05886 -0.12367 0.11147 -0.14465 0.06455 29 1PX -0.03788 0.07967 -0.03681 -0.00461 -0.03004 30 1PY 0.04864 0.04451 -0.00843 0.04193 -0.08285 31 1PZ 0.00593 0.02678 -0.02813 0.04899 0.06246 32 11 C 1S -0.02782 0.10163 -0.03743 0.08183 0.03921 33 1PX -0.02591 -0.07194 0.04579 -0.00885 -0.03436 34 1PY 0.02037 0.06996 0.00146 0.03466 -0.01756 35 1PZ -0.01270 0.04699 -0.00388 0.00257 0.00107 36 12 H 1S -0.30269 0.00164 -0.20304 -0.21460 0.00854 37 13 H 1S 0.22994 -0.32951 -0.31476 0.28728 -0.00164 38 14 H 1S 0.00203 -0.03857 0.01837 -0.05253 -0.01736 39 15 O 1S -0.00092 0.01029 -0.00084 0.00089 -0.01490 40 1PX 0.00088 -0.06224 0.03382 -0.02031 -0.08986 41 1PY -0.00471 -0.13926 0.06446 -0.02805 0.02709 42 1PZ -0.00077 -0.01687 0.00741 -0.00603 0.00270 43 16 S 1S -0.00450 -0.02630 0.00983 -0.00606 -0.01111 44 1PX 0.00649 0.00743 -0.00389 0.00647 -0.01024 45 1PY 0.00169 -0.04035 0.01833 -0.00817 0.04482 46 1PZ 0.00445 -0.00374 0.00578 -0.00326 0.00791 47 1D 0 -0.01794 0.26105 -0.16876 0.08920 0.14768 48 1D+1 0.05250 -0.09891 0.08287 -0.02375 -0.16980 49 1D-1 0.01832 0.68493 -0.37631 0.20381 -0.02173 50 1D+2 0.01793 0.10071 0.00664 -0.04156 0.21694 51 1D-2 0.03807 -0.06054 0.03401 0.01827 0.92331 52 17 O 1S -0.00025 0.00887 -0.00432 0.00167 0.00395 53 1PX -0.01119 0.00275 -0.01075 0.00319 0.06173 54 1PY -0.00408 -0.11072 0.05996 -0.03087 -0.04755 55 1PZ -0.00017 -0.06859 0.03538 -0.01633 -0.03816 56 18 H 1S 0.02436 -0.11762 0.02659 -0.06181 -0.01382 57 19 H 1S 0.02283 0.09545 -0.08892 0.10865 0.02038 56 57 V V Eigenvalues -- 0.24178 0.27440 1 1 C 1S -0.01455 0.00103 2 1PX 0.01619 -0.00077 3 1PY 0.00178 -0.00059 4 1PZ 0.00507 -0.00051 5 2 C 1S 0.01304 -0.00111 6 1PX 0.01654 -0.00179 7 1PY 0.01266 -0.00176 8 1PZ 0.00729 0.00001 9 3 C 1S 0.02540 -0.00539 10 1PX -0.04848 0.01148 11 1PY -0.01785 0.00355 12 1PZ -0.01377 -0.00204 13 4 C 1S 0.03461 0.00616 14 1PX 0.02757 -0.00184 15 1PY 0.01902 0.00440 16 1PZ 0.00696 -0.00026 17 5 C 1S -0.02761 -0.00123 18 1PX 0.02086 0.00128 19 1PY 0.01140 0.00106 20 1PZ 0.00963 0.00057 21 6 C 1S -0.00400 0.00023 22 1PX -0.02321 -0.00020 23 1PY -0.00744 0.00013 24 1PZ -0.00886 -0.00008 25 7 H 1S 0.01340 -0.01035 26 8 H 1S -0.00025 -0.00034 27 9 H 1S 0.00106 0.00014 28 10 C 1S -0.10063 0.04803 29 1PX 0.02154 -0.02988 30 1PY -0.06510 0.02038 31 1PZ -0.06739 0.03680 32 11 C 1S 0.09816 0.02961 33 1PX -0.10915 -0.04256 34 1PY 0.02169 0.00219 35 1PZ -0.01412 -0.00542 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02135 -0.00008 38 14 H 1S -0.05929 -0.01216 39 15 O 1S 0.01905 0.01861 40 1PX -0.09227 -0.02739 41 1PY -0.16871 -0.09248 42 1PZ 0.07883 0.03658 43 16 S 1S -0.02090 0.06447 44 1PX 0.03975 0.00601 45 1PY -0.13012 -0.09588 46 1PZ -0.02589 0.23503 47 1D 0 -0.02514 0.74531 48 1D+1 -0.32994 0.39164 49 1D-1 -0.24261 -0.24725 50 1D+2 0.80450 0.06073 51 1D-2 -0.24893 -0.06893 52 17 O 1S 0.00099 -0.13250 53 1PX 0.00377 0.06903 54 1PY 0.03590 -0.10050 55 1PZ 0.00025 0.31813 56 18 H 1S -0.04872 -0.00833 57 19 H 1S 0.02565 -0.00701 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.05719 1.02437 3 1PY -0.04074 -0.04363 1.00492 4 1PZ 0.00841 0.00587 -0.00787 0.97659 5 2 C 1S 0.29254 -0.43410 -0.17091 -0.16581 1.10822 6 1PX 0.42369 -0.41388 -0.21038 -0.37081 -0.00547 7 1PY 0.18798 -0.20820 0.01990 -0.18043 -0.06678 8 1PZ 0.16228 -0.37072 -0.18187 0.53127 -0.01552 9 3 C 1S -0.00344 0.01782 -0.00278 0.00836 0.29913 10 1PX 0.00039 0.00511 0.00651 0.00040 0.37256 11 1PY 0.00255 -0.02241 0.00637 -0.00702 -0.29469 12 1PZ 0.00055 -0.00584 0.00056 0.00629 0.06363 13 4 C 1S -0.02408 0.01046 -0.01140 0.00172 -0.00767 14 1PX -0.01407 -0.02861 -0.03240 0.08678 -0.00044 15 1PY 0.00840 -0.02974 -0.01963 0.04813 0.01020 16 1PZ -0.00308 0.08762 0.04505 -0.29260 0.00345 17 5 C 1S 0.00149 0.00860 -0.00588 -0.00059 -0.02290 18 1PX 0.00008 0.00684 -0.02082 -0.00044 -0.00192 19 1PY 0.01043 0.00863 0.01748 0.00348 0.01582 20 1PZ 0.00215 0.00136 -0.00295 0.01104 0.00347 21 6 C 1S 0.28934 0.03707 0.48029 0.09806 0.00146 22 1PX -0.05161 0.14206 -0.03467 -0.16440 0.00890 23 1PY -0.47771 -0.04119 -0.59271 -0.24042 0.00514 24 1PZ -0.10429 -0.16560 -0.23890 0.55963 0.00317 25 7 H 1S 0.00467 -0.00622 -0.00031 -0.00363 -0.01573 26 8 H 1S 0.57089 0.62270 -0.48956 0.10372 -0.01935 27 9 H 1S -0.01574 0.01423 0.00239 0.00751 0.56974 28 10 C 1S 0.02415 -0.03186 -0.01038 -0.01716 -0.01891 29 1PX 0.03552 -0.05028 -0.02101 -0.00875 -0.03042 30 1PY 0.00717 -0.01278 -0.00338 -0.00424 0.01796 31 1PZ 0.01222 -0.01223 -0.00311 -0.02141 -0.00712 32 11 C 1S 0.00429 0.00000 0.00071 -0.00753 0.01967 33 1PX 0.00533 -0.00362 -0.00043 0.00893 0.03034 34 1PY -0.00785 0.00118 -0.00316 0.00766 -0.02505 35 1PZ 0.00100 -0.00760 -0.00468 0.02184 0.00324 36 12 H 1S 0.04421 0.00365 0.06244 0.01192 0.00893 37 13 H 1S -0.01811 0.00134 -0.01915 -0.00211 0.04384 38 14 H 1S -0.00171 0.01435 0.00702 -0.04160 -0.00050 39 15 O 1S -0.00015 -0.00095 -0.00086 0.00626 0.00505 40 1PX -0.00231 -0.00765 -0.00623 0.02878 0.00044 41 1PY 0.00172 -0.00150 0.00014 -0.00260 0.00325 42 1PZ -0.00115 0.00351 0.00159 -0.00408 0.00247 43 16 S 1S 0.00079 -0.00345 -0.00252 0.00682 0.00416 44 1PX -0.00501 0.00937 0.00351 -0.00657 0.02468 45 1PY 0.00137 -0.00198 0.00041 -0.00887 -0.01276 46 1PZ 0.00315 -0.00414 -0.00018 -0.00672 -0.01577 47 1D 0 -0.00245 0.00369 0.00100 0.00262 0.00798 48 1D+1 0.00116 -0.00220 -0.00111 0.00282 -0.00677 49 1D-1 -0.00071 0.00125 0.00038 0.00113 0.00469 50 1D+2 0.00186 -0.00339 -0.00085 0.00034 -0.00060 51 1D-2 -0.00010 -0.00100 -0.00078 0.00322 -0.00186 52 17 O 1S -0.00049 0.00070 0.00015 0.00074 0.00146 53 1PX 0.00142 -0.00424 -0.00192 0.00713 -0.00707 54 1PY -0.00130 0.00073 -0.00045 0.00801 0.00749 55 1PZ 0.00070 -0.00129 -0.00078 -0.00039 0.00208 56 18 H 1S -0.00128 -0.00610 -0.00359 0.02450 -0.00645 57 19 H 1S -0.00146 0.00053 -0.00048 0.00524 0.01958 6 7 8 9 10 6 1PX 0.98561 7 1PY 0.01299 1.06835 8 1PZ -0.01357 0.01178 1.03208 9 3 C 1S -0.39320 0.30943 -0.06794 1.07875 10 1PX -0.29546 0.37458 -0.21891 0.01158 0.92137 11 1PY 0.38716 -0.15930 -0.02446 0.00099 -0.01715 12 1PZ -0.22228 -0.02433 0.57736 -0.00556 -0.01180 13 4 C 1S 0.01237 -0.01999 0.00051 0.30460 0.03366 14 1PX 0.00338 0.01749 0.00120 -0.05385 0.15125 15 1PY -0.01777 0.02032 -0.00678 -0.47539 -0.02780 16 1PZ -0.00870 0.00835 0.00864 -0.10853 -0.15545 17 5 C 1S -0.00475 -0.01593 -0.00383 -0.00588 0.00002 18 1PX -0.04675 -0.01284 0.08397 0.01298 -0.00031 19 1PY -0.01191 -0.00155 0.05971 0.01447 -0.01604 20 1PZ 0.08322 0.05358 -0.29250 0.00421 -0.00292 21 6 C 1S -0.00284 -0.01075 -0.00285 -0.02481 -0.01424 22 1PX 0.00926 -0.00849 0.00509 0.01301 -0.02312 23 1PY 0.02108 0.01621 0.00907 0.00763 -0.00347 24 1PZ 0.01248 0.00228 -0.00617 0.00712 0.09068 25 7 H 1S 0.01700 -0.01513 -0.01333 0.00762 -0.00925 26 8 H 1S -0.01660 -0.01088 -0.00557 0.04745 0.04661 27 9 H 1S -0.07293 -0.77894 -0.15701 -0.01343 -0.02418 28 10 C 1S 0.01739 0.00757 0.00600 0.24636 -0.38536 29 1PX 0.02650 -0.02360 0.01652 0.43722 -0.50020 30 1PY 0.00210 -0.00638 0.00839 0.17240 -0.23992 31 1PZ 0.02198 0.00324 -0.03542 0.15115 -0.23438 32 11 C 1S -0.02512 0.02040 0.00086 -0.00498 -0.00214 33 1PX -0.03487 0.03342 -0.01227 -0.02383 0.01358 34 1PY 0.03057 -0.02238 0.00094 0.01213 0.01909 35 1PZ -0.00292 0.00478 -0.00556 0.00686 0.00985 36 12 H 1S 0.00064 0.00420 0.00100 0.04540 0.00268 37 13 H 1S 0.05427 0.02511 0.02056 0.00718 0.00718 38 14 H 1S 0.00021 -0.00089 0.00146 0.00453 -0.01388 39 15 O 1S -0.00533 0.00720 -0.00592 -0.01214 0.01125 40 1PX -0.00068 0.00280 0.00078 -0.02702 0.02800 41 1PY -0.00180 -0.00060 -0.00067 0.01791 -0.02317 42 1PZ -0.00164 0.00242 -0.00501 -0.00648 0.00856 43 16 S 1S -0.00336 0.00282 -0.00554 0.01395 -0.01498 44 1PX -0.00550 0.02465 -0.06204 0.00553 -0.01854 45 1PY 0.01074 -0.01770 0.02635 0.01633 -0.02655 46 1PZ 0.01266 -0.01337 0.02318 0.00739 -0.01946 47 1D 0 -0.00798 0.00573 -0.00708 -0.01473 0.02448 48 1D+1 0.00159 -0.00563 0.01348 0.00072 0.00572 49 1D-1 -0.00345 0.00539 -0.00862 -0.00786 0.00873 50 1D+2 0.00157 -0.00221 0.00468 0.01317 -0.02740 51 1D-2 0.00048 -0.00253 0.00459 0.00127 0.00229 52 17 O 1S -0.00172 0.00109 -0.00100 -0.00336 0.00474 53 1PX 0.00192 -0.00554 0.01511 -0.01037 0.01150 54 1PY -0.00615 0.01038 -0.01501 -0.01802 0.02005 55 1PZ 0.00052 0.00248 -0.00807 0.01404 -0.01759 56 18 H 1S 0.00853 -0.00660 -0.00158 0.03494 0.01461 57 19 H 1S -0.03814 0.00545 0.05676 0.00785 -0.00175 11 12 13 14 15 11 1PY 0.94390 12 1PZ -0.00951 0.95549 13 4 C 1S 0.48046 0.09503 1.10108 14 1PX -0.05053 -0.16300 -0.01621 0.98443 15 1PY -0.57585 -0.23019 0.00904 0.01089 0.98574 16 1PZ -0.23867 0.56090 -0.00561 -0.01949 -0.01371 17 5 C 1S -0.00391 0.00290 0.29796 0.41751 0.17197 18 1PX 0.01356 -0.00324 -0.43587 -0.40794 -0.21131 19 1PY 0.01264 -0.00366 -0.18039 -0.20310 0.02568 20 1PZ 0.00552 -0.00122 -0.16861 -0.36564 -0.18144 21 6 C 1S -0.00395 -0.00526 -0.00184 -0.00293 -0.00050 22 1PX -0.00515 0.09326 0.01695 0.01012 0.01743 23 1PY -0.02762 0.05480 -0.00254 -0.01106 0.00250 24 1PZ 0.05065 -0.28821 0.00528 0.00946 0.01321 25 7 H 1S -0.01730 0.00497 0.03671 0.00042 -0.04852 26 8 H 1S -0.03950 0.00772 0.00675 0.00612 -0.00310 27 9 H 1S 0.00305 -0.00565 0.04517 -0.00791 -0.05924 28 10 C 1S -0.15629 -0.12076 -0.01261 0.00344 0.02236 29 1PX -0.25096 -0.26256 -0.01995 0.01034 0.02549 30 1PY -0.00954 -0.08482 -0.01972 -0.01350 0.03333 31 1PZ -0.09538 0.08538 -0.00272 0.00629 0.02636 32 11 C 1S -0.01258 0.00944 0.25124 -0.34796 0.26604 33 1PX -0.03402 -0.01458 0.34643 -0.31914 0.36148 34 1PY 0.02239 -0.00091 -0.33569 0.41504 -0.23240 35 1PZ 0.00695 -0.03235 0.07336 -0.10728 0.06181 36 12 H 1S 0.05916 0.01081 -0.01496 -0.02708 -0.00300 37 13 H 1S 0.00267 0.00316 0.04648 0.05374 0.02360 38 14 H 1S 0.00146 0.06866 -0.01005 0.02409 -0.00806 39 15 O 1S -0.00682 -0.00718 0.02344 -0.01211 0.03596 40 1PX -0.01004 -0.04578 -0.04666 0.05414 -0.03459 41 1PY -0.00740 -0.00859 0.03590 -0.02675 0.03093 42 1PZ 0.00336 0.01132 -0.00778 0.00967 -0.00333 43 16 S 1S -0.00978 -0.02871 -0.00683 0.00494 -0.00547 44 1PX 0.01241 0.04291 -0.02727 0.03907 0.00164 45 1PY 0.00900 0.00907 -0.02330 0.00872 -0.04330 46 1PZ -0.00584 0.01001 0.00444 -0.00464 -0.01177 47 1D 0 0.00760 0.00430 0.00235 -0.00193 0.00913 48 1D+1 -0.00116 -0.01034 0.00911 -0.01193 -0.00436 49 1D-1 -0.00046 0.00316 0.00700 -0.00386 0.00979 50 1D+2 -0.00913 -0.00523 0.00806 -0.01056 0.00981 51 1D-2 0.00089 -0.00869 -0.00573 0.00712 -0.00890 52 17 O 1S 0.00273 0.00030 -0.00047 -0.00121 0.00056 53 1PX -0.00265 -0.01159 0.00991 -0.01682 -0.00181 54 1PY 0.00079 -0.00017 0.01117 -0.00979 0.01890 55 1PZ -0.00971 -0.00698 -0.00516 0.01099 -0.00097 56 18 H 1S 0.05242 -0.02760 -0.01138 0.01389 -0.00787 57 19 H 1S 0.00457 -0.03951 0.00040 -0.01729 -0.01359 16 17 18 19 20 16 1PZ 1.04007 17 5 C 1S 0.16294 1.10515 18 1PX -0.36832 0.01086 0.97072 19 1PY -0.18321 0.06826 0.00396 1.06044 20 1PZ 0.50339 0.01705 -0.00877 0.01296 0.98888 21 6 C 1S -0.00111 0.29248 0.37787 -0.30806 0.05676 22 1PX 0.01300 -0.39203 -0.30228 0.38589 -0.22748 23 1PY 0.00259 0.29583 0.38738 -0.15975 -0.03817 24 1PZ -0.01792 -0.06645 -0.22808 -0.04035 0.59947 25 7 H 1S -0.02573 -0.00470 0.00623 0.00334 0.00241 26 8 H 1S 0.00151 0.04404 0.04806 -0.04047 0.00657 27 9 H 1S -0.01347 0.00982 -0.00102 -0.00486 -0.00235 28 10 C 1S 0.00318 0.01968 -0.02656 -0.01398 -0.00959 29 1PX 0.02375 0.03605 -0.04921 -0.02177 -0.01967 30 1PY 0.00931 0.01539 -0.01905 -0.00799 -0.00679 31 1PZ -0.04064 0.00768 -0.00813 -0.00434 -0.01116 32 11 C 1S -0.04712 -0.02757 0.02165 -0.01257 0.01566 33 1PX -0.10427 -0.00551 0.00229 0.01034 -0.01399 34 1PY 0.04815 0.00727 -0.02559 -0.00342 -0.02152 35 1PZ 0.12160 -0.01598 0.01739 0.00395 -0.02715 36 12 H 1S -0.00685 0.56979 0.07112 0.77709 0.17156 37 13 H 1S 0.02130 -0.01944 -0.01139 0.01475 0.00104 38 14 H 1S -0.02885 0.01412 -0.03534 -0.01777 0.05522 39 15 O 1S -0.02277 0.00814 -0.00788 0.00175 -0.01339 40 1PX 0.00556 0.04154 -0.03450 -0.00323 -0.05760 41 1PY -0.00692 0.00383 -0.00653 0.00037 0.00090 42 1PZ -0.01974 -0.00225 0.00428 0.00042 0.00502 43 16 S 1S 0.00390 0.01011 -0.01168 -0.00322 -0.00886 44 1PX -0.04394 0.00148 -0.00451 -0.00369 0.00117 45 1PY 0.04348 -0.00083 -0.00174 -0.00378 0.00684 46 1PZ 0.02037 -0.00007 -0.00122 0.00048 0.00426 47 1D 0 -0.00672 -0.00237 0.00344 0.00107 -0.00080 48 1D+1 0.01196 -0.00067 0.00151 0.00104 -0.00057 49 1D-1 -0.01199 0.00180 -0.00104 0.00090 -0.00191 50 1D+2 0.00398 0.00360 -0.00350 -0.00005 -0.00434 51 1D-2 0.00449 0.00307 -0.00307 -0.00005 -0.00362 52 17 O 1S -0.00081 -0.00125 0.00186 0.00022 -0.00002 53 1PX 0.01672 0.00166 0.00052 0.00162 -0.00677 54 1PY -0.01675 0.00157 0.00190 0.00256 -0.01111 55 1PZ -0.00636 0.00624 -0.00824 -0.00202 -0.00267 56 18 H 1S 0.02341 -0.01145 0.01847 0.01531 -0.02897 57 19 H 1S 0.05999 0.00288 -0.00439 -0.00221 0.00082 21 22 23 24 25 21 6 C 1S 1.10479 22 1PX 0.06333 1.04667 23 1PY 0.02342 0.03207 0.99013 24 1PZ 0.02194 0.01381 0.00478 1.02286 25 7 H 1S -0.00078 -0.00184 -0.00361 0.00987 0.81078 26 8 H 1S -0.01899 0.00413 0.02033 0.00629 -0.00393 27 9 H 1S 0.04405 -0.00735 -0.06169 -0.01444 0.02148 28 10 C 1S 0.00450 -0.00295 0.00149 0.00044 0.51136 29 1PX 0.00726 0.00151 -0.00012 -0.00930 -0.02320 30 1PY 0.00528 -0.00135 0.00024 -0.00598 -0.82638 31 1PZ 0.00395 -0.01157 -0.00408 0.02740 0.05444 32 11 C 1S 0.02623 -0.03221 0.02393 -0.01072 0.00735 33 1PX 0.02510 -0.03157 0.02120 0.00788 0.00341 34 1PY -0.02357 0.03019 -0.02318 0.01170 -0.00064 35 1PZ 0.00942 -0.00709 0.01031 -0.01342 -0.00056 36 12 H 1S -0.01664 0.01526 -0.00994 0.00436 0.00707 37 13 H 1S 0.57125 0.69365 0.28925 0.26815 0.00028 38 14 H 1S -0.00261 0.00223 -0.00287 0.00397 0.00338 39 15 O 1S 0.00035 -0.00169 -0.00027 0.00717 0.01583 40 1PX -0.01069 0.01469 -0.00954 0.00354 0.01148 41 1PY 0.00240 -0.00166 0.00187 -0.00084 -0.05097 42 1PZ -0.00081 -0.00204 -0.00165 0.00712 -0.00316 43 16 S 1S -0.00136 0.00264 -0.00138 0.00002 0.00263 44 1PX -0.00206 -0.01009 -0.00809 0.04137 -0.01344 45 1PY -0.00076 0.00734 0.00129 -0.02010 -0.04923 46 1PZ 0.00017 0.00453 0.00149 -0.01276 0.00653 47 1D 0 0.00023 -0.00213 0.00013 0.00406 -0.01865 48 1D+1 0.00041 0.00226 0.00187 -0.00917 0.01243 49 1D-1 -0.00018 -0.00163 -0.00068 0.00573 0.01324 50 1D+2 0.00084 0.00072 0.00070 -0.00337 -0.02607 51 1D-2 -0.00117 0.00241 -0.00090 -0.00171 -0.01070 52 17 O 1S 0.00018 -0.00059 0.00026 0.00011 -0.00202 53 1PX 0.00033 0.00343 0.00247 -0.01257 0.00748 54 1PY 0.00022 -0.00397 -0.00058 0.01058 0.02728 55 1PZ -0.00117 0.00042 -0.00231 0.00634 0.00825 56 18 H 1S 0.00273 -0.00331 0.00072 -0.00138 0.00744 57 19 H 1S -0.00107 0.01325 0.00810 -0.03938 0.04016 26 27 28 29 30 26 8 H 1S 0.85443 27 9 H 1S -0.01331 0.84620 28 10 C 1S -0.00730 -0.01385 1.13317 29 1PX -0.01377 -0.01538 -0.06862 1.11516 30 1PY -0.00308 -0.00752 -0.00066 -0.04088 1.18801 31 1PZ -0.00443 -0.00666 0.00868 -0.02798 -0.02282 32 11 C 1S 0.00599 -0.00691 -0.02695 0.01463 -0.01766 33 1PX 0.00768 -0.01151 0.02154 -0.05975 0.00785 34 1PY -0.00565 0.00925 0.02530 -0.01384 0.00978 35 1PZ 0.00179 -0.00110 -0.00694 0.00612 -0.00720 36 12 H 1S -0.01327 0.00960 -0.00875 -0.01249 -0.00798 37 13 H 1S -0.01260 -0.01230 0.00530 0.00977 0.00200 38 14 H 1S 0.00015 0.00192 0.00602 -0.00306 0.00368 39 15 O 1S 0.00130 -0.00214 0.01482 -0.02843 -0.00614 40 1PX -0.00079 -0.00257 -0.02319 0.02788 -0.01562 41 1PY -0.00016 -0.00044 0.03711 -0.05268 0.05748 42 1PZ 0.00078 0.00069 0.03039 -0.03569 0.00687 43 16 S 1S -0.00007 -0.00073 0.07342 -0.13374 0.07755 44 1PX 0.00447 0.00474 0.32210 -0.39307 0.26148 45 1PY -0.00372 0.00267 -0.14446 0.21792 -0.01310 46 1PZ -0.00372 -0.00155 -0.18405 0.27164 -0.14789 47 1D 0 0.00216 0.00132 0.03247 -0.06963 0.04718 48 1D+1 -0.00087 -0.00089 -0.09470 0.13173 -0.08722 49 1D-1 0.00105 -0.00036 0.04933 -0.08236 0.01371 50 1D+2 -0.00105 -0.00101 0.01461 0.00176 0.04443 51 1D-2 -0.00040 0.00015 -0.03425 0.04436 -0.00642 52 17 O 1S 0.00049 0.00041 0.00716 -0.01414 0.01109 53 1PX -0.00130 -0.00148 -0.11267 0.14439 -0.09087 54 1PY 0.00232 -0.00119 0.04922 -0.06545 0.00191 55 1PZ -0.00021 -0.00085 0.06144 -0.08498 0.03714 56 18 H 1S -0.00026 0.00678 0.00220 0.00374 -0.00349 57 19 H 1S 0.00330 0.00236 0.51082 -0.15819 0.24335 31 32 33 34 35 31 1PZ 1.17273 32 11 C 1S -0.02428 1.09685 33 1PX 0.03963 0.06764 0.80119 34 1PY 0.03251 0.09018 -0.06875 0.99357 35 1PZ -0.01327 -0.02258 0.03205 0.04366 1.11936 36 12 H 1S -0.00536 -0.01474 -0.00837 0.01687 -0.00370 37 13 H 1S 0.00194 -0.00895 -0.00629 0.01004 -0.00315 38 14 H 1S -0.00011 0.52509 -0.01918 0.26264 -0.78056 39 15 O 1S 0.02617 0.07789 -0.27178 -0.13151 0.04289 40 1PX -0.01933 0.36817 -0.63525 -0.40387 0.12441 41 1PY 0.04212 0.10490 -0.24285 0.01703 0.02705 42 1PZ 0.00641 -0.04007 0.08641 0.03190 0.08753 43 16 S 1S 0.12778 0.05558 -0.10952 -0.04433 0.01454 44 1PX 0.39546 -0.01447 0.05842 0.03489 -0.00677 45 1PY -0.18013 0.03174 0.03849 0.04964 -0.01722 46 1PZ -0.12065 -0.01137 0.01524 0.00554 -0.02041 47 1D 0 -0.01735 -0.00773 0.00797 0.00602 0.00675 48 1D+1 -0.10843 0.00471 -0.01224 -0.00840 0.00484 49 1D-1 0.06163 0.00451 -0.03131 -0.02258 -0.00073 50 1D+2 0.02462 0.01011 -0.04705 -0.02878 0.00770 51 1D-2 -0.04679 0.01605 -0.03292 -0.02590 0.00776 52 17 O 1S -0.01454 -0.00283 0.01110 0.00533 0.00169 53 1PX -0.11610 0.00478 -0.03181 -0.01708 0.00262 54 1PY 0.03245 0.00017 -0.04468 -0.03042 0.01256 55 1PZ 0.11256 0.02337 -0.05285 -0.02749 0.00491 56 18 H 1S -0.00075 0.52598 0.02874 0.61182 0.55361 57 19 H 1S -0.77030 0.00485 -0.00733 -0.00938 -0.00713 36 37 38 39 40 36 12 H 1S 0.85288 37 13 H 1S -0.01319 0.85009 38 14 H 1S 0.00540 0.00279 0.86076 39 15 O 1S -0.00003 0.00107 -0.00447 1.86245 40 1PX 0.00614 0.00876 -0.01354 -0.20429 1.38013 41 1PY -0.00199 0.00024 0.01925 0.10199 -0.13370 42 1PZ -0.00032 -0.00068 0.06480 -0.01159 0.04596 43 16 S 1S -0.00010 0.00238 0.01217 -0.00271 -0.04177 44 1PX -0.00138 0.00069 0.01788 0.07387 0.19055 45 1PY 0.00159 0.00048 0.06730 0.26548 -0.02677 46 1PZ 0.00109 0.00046 0.02787 -0.03141 0.03569 47 1D 0 -0.00047 -0.00090 -0.01980 -0.00880 -0.01329 48 1D+1 0.00071 -0.00017 -0.00576 -0.01201 -0.03082 49 1D-1 -0.00008 0.00010 0.00294 -0.05117 -0.00349 50 1D+2 -0.00083 0.00062 -0.01611 -0.06532 0.01178 51 1D-2 0.00105 0.00086 -0.00125 -0.01398 0.08952 52 17 O 1S -0.00007 -0.00039 -0.00419 0.02155 -0.01372 53 1PX 0.00061 0.00019 -0.00241 -0.04549 -0.05919 54 1PY -0.00063 -0.00023 -0.03490 -0.09956 -0.04440 55 1PZ -0.00013 0.00175 0.00726 -0.05159 0.02850 56 18 H 1S 0.02027 -0.00218 -0.00537 -0.00248 -0.01445 57 19 H 1S -0.00021 0.00074 0.01597 -0.00578 -0.00659 41 42 43 44 45 41 1PY 1.46550 42 1PZ 0.11536 1.87778 43 16 S 1S -0.16121 0.07227 1.83438 44 1PX -0.27994 0.07289 -0.31065 1.07473 45 1PY -0.62455 0.16128 -0.04626 -0.00103 0.73857 46 1PZ 0.09660 0.25791 -0.14242 0.05840 0.03789 47 1D 0 0.07169 -0.14680 -0.05696 0.08209 -0.03565 48 1D+1 0.05027 -0.02959 0.05298 -0.05177 0.02057 49 1D-1 0.19232 0.14518 0.05327 -0.02739 0.01770 50 1D+2 0.19930 -0.05736 0.04827 -0.03587 -0.05849 51 1D-2 -0.09182 0.02130 0.00522 -0.04438 0.06193 52 17 O 1S -0.02613 -0.06012 0.08119 0.08102 -0.08611 53 1PX 0.11927 0.00786 0.04940 0.31410 0.08393 54 1PY 0.20680 -0.13391 0.09849 0.12842 0.47938 55 1PZ 0.00169 0.11238 -0.23852 -0.36160 0.25062 56 18 H 1S -0.01229 -0.06231 0.00514 0.02896 0.05881 57 19 H 1S 0.00653 0.01665 -0.00750 -0.01073 0.01971 46 47 48 49 50 46 1PZ 0.76695 47 1D 0 0.14624 0.09151 48 1D+1 0.06241 -0.02125 0.09338 49 1D-1 -0.07640 -0.00652 -0.00964 0.10802 50 1D+2 -0.02722 0.01222 0.01656 0.05333 0.05198 51 1D-2 0.00730 -0.00978 -0.00443 -0.01004 -0.01243 52 17 O 1S 0.33511 0.06234 0.02012 -0.03730 -0.00645 53 1PX -0.25648 -0.17893 0.31624 0.06848 0.09105 54 1PY 0.29000 0.20680 0.01529 0.25131 0.15141 55 1PZ -0.62960 -0.15144 -0.12328 0.21233 0.05231 56 18 H 1S -0.02894 0.00924 -0.00238 -0.02994 -0.01670 57 19 H 1S -0.05309 0.04404 0.00084 -0.01003 -0.00222 51 52 53 54 55 51 1D-2 0.01775 52 17 O 1S -0.00606 1.88394 53 1PX -0.05065 0.05226 1.77187 54 1PY -0.01155 -0.07023 -0.01182 1.65140 55 1PZ 0.03350 0.25709 -0.03737 0.11558 1.36795 56 18 H 1S -0.00142 0.00886 -0.01578 -0.01418 -0.01418 57 19 H 1S 0.00765 0.02012 0.00367 -0.00029 -0.05622 56 57 56 18 H 1S 0.85355 57 19 H 1S -0.00481 0.80712 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.00000 1.02437 3 1PY 0.00000 0.00000 1.00492 4 1PZ 0.00000 0.00000 0.00000 0.97659 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10822 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.98561 7 1PY 0.00000 1.06835 8 1PZ 0.00000 0.00000 1.03208 9 3 C 1S 0.00000 0.00000 0.00000 1.07875 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92137 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.94390 12 1PZ 0.00000 0.95549 13 4 C 1S 0.00000 0.00000 1.10108 14 1PX 0.00000 0.00000 0.00000 0.98443 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98574 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.04007 17 5 C 1S 0.00000 1.10515 18 1PX 0.00000 0.00000 0.97072 19 1PY 0.00000 0.00000 0.00000 1.06044 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98888 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.10479 22 1PX 0.00000 1.04667 23 1PY 0.00000 0.00000 0.99013 24 1PZ 0.00000 0.00000 0.00000 1.02286 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.81078 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85443 27 9 H 1S 0.00000 0.84620 28 10 C 1S 0.00000 0.00000 1.13317 29 1PX 0.00000 0.00000 0.00000 1.11516 30 1PY 0.00000 0.00000 0.00000 0.00000 1.18801 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PZ 1.17273 32 11 C 1S 0.00000 1.09685 33 1PX 0.00000 0.00000 0.80119 34 1PY 0.00000 0.00000 0.00000 0.99357 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.11936 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.85288 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.86076 39 15 O 1S 0.00000 0.00000 0.00000 1.86245 40 1PX 0.00000 0.00000 0.00000 0.00000 1.38013 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 1PY 1.46550 42 1PZ 0.00000 1.87778 43 16 S 1S 0.00000 0.00000 1.83438 44 1PX 0.00000 0.00000 0.00000 1.07473 45 1PY 0.00000 0.00000 0.00000 0.00000 0.73857 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 0.76695 47 1D 0 0.00000 0.09151 48 1D+1 0.00000 0.00000 0.09338 49 1D-1 0.00000 0.00000 0.00000 0.10802 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.05198 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 0.01775 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77187 54 1PY 0.00000 0.00000 0.00000 1.65140 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36795 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 0.85355 57 19 H 1S 0.00000 0.80712 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00492 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94390 12 1PZ 0.95549 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02286 25 7 H 1S 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17273 32 11 C 1S 1.09685 33 1PX 0.80119 34 1PY 0.99357 35 1PZ 1.11936 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.86076 39 15 O 1S 1.86245 40 1PX 1.38013 41 1PY 1.46550 42 1PZ 1.87778 43 16 S 1S 1.83438 44 1PX 1.07473 45 1PY 0.73857 46 1PZ 0.76695 47 1D 0 0.09151 48 1D+1 0.09338 49 1D-1 0.10802 50 1D+2 0.05198 51 1D-2 0.01775 52 17 O 1S 1.88394 53 1PX 1.77187 54 1PY 1.65140 55 1PZ 1.36795 56 18 H 1S 0.85355 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 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 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860758 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585865 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675153 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853551 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 0.807119 Mulliken charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125198 6 C -0.164447 7 H 0.189221 8 H 0.145569 9 H 0.153795 10 C -0.609073 11 C -0.010967 12 H 0.147115 13 H 0.149909 14 H 0.139242 15 O -0.585865 16 S 1.222748 17 O -0.675153 18 H 0.146449 19 H 0.192881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014537 10 C -0.226970 11 C 0.274724 15 O -0.585865 16 S 1.222748 17 O -0.675153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8280 N-N= 3.445167367006D+02 E-N=-6.173554775184D+02 KE=-3.445379269282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930374 4 O -0.999372 -0.990453 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864863 -0.843798 8 O -0.808203 -0.729557 9 O -0.784475 -0.773745 10 O -0.704610 -0.677336 11 O -0.649154 -0.585668 12 O -0.614000 -0.546834 13 O -0.605531 -0.563889 14 O -0.579895 -0.574312 15 O -0.567249 -0.527877 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456189 19 O -0.514897 -0.487300 20 O -0.490340 -0.426837 21 O -0.477016 -0.449574 22 O -0.468104 -0.387541 23 O -0.447663 -0.433641 24 O -0.439972 -0.360068 25 O -0.406693 -0.299235 26 O -0.398219 -0.294311 27 O -0.359302 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244962 31 V 0.004607 -0.274506 32 V 0.011890 -0.160592 33 V 0.030057 -0.154391 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115163 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195343 39 V 0.160813 -0.229686 40 V 0.169831 -0.217472 41 V 0.174435 -0.173056 42 V 0.178791 -0.214515 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243352 46 V 0.200373 -0.248418 47 V 0.202286 -0.261650 48 V 0.209570 -0.247695 49 V 0.211051 -0.232293 50 V 0.216525 -0.130287 51 V 0.220709 -0.229564 52 V 0.222612 -0.147368 53 V 0.223792 -0.208087 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274403 -0.031708 Total kinetic energy from orbitals=-3.445379269282D+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 -0.000059154 0.000034947 0.000098822 2 6 -0.000041918 0.000025877 0.000033814 3 6 -0.000020495 -0.000042535 -0.000045764 4 6 0.000027017 -0.000001123 -0.000070096 5 6 -0.000027600 -0.000037624 -0.000018377 6 6 -0.000034772 0.000033955 0.000064168 7 1 -0.000001888 0.000006173 -0.000017977 8 1 0.000002255 0.000013613 0.000014356 9 1 -0.000003408 0.000005625 0.000004330 10 6 -0.000014632 -0.000083546 -0.000066113 11 6 0.000134758 0.000024720 -0.000184998 12 1 -0.000001838 -0.000006044 -0.000002588 13 1 0.000000999 0.000004999 0.000011013 14 1 0.000021097 -0.000099295 -0.000211260 15 8 -0.000217405 0.000118330 0.000249372 16 16 0.000074412 -0.000020251 0.000052168 17 8 0.000108921 0.000198466 -0.000022588 18 1 0.000058478 -0.000153978 0.000127492 19 1 -0.000004827 -0.000022307 -0.000015775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249372 RMS 0.000082246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263128 RMS 0.000093725 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 --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13667050D-05 EMin= 1.07668393D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689514 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46963 0.00010 0.00000 0.00051 0.00051 3.47013 R15 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08866 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12357 -0.00007 0.00000 0.00072 0.00071 2.12427 A12 2.07289 0.00007 0.00000 -0.00061 -0.00061 2.07229 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A20 1.88781 0.00022 0.00000 0.00291 0.00291 1.89071 A21 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A22 1.91493 0.00005 0.00000 0.00035 0.00036 1.91529 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 A24 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A27 1.95563 0.00004 0.00000 0.00049 0.00049 1.95611 A28 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81708 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81402 -0.00003 0.00000 0.00006 0.00007 1.81409 A31 2.15750 0.00002 0.00000 0.00046 0.00045 2.15795 A32 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70021 A33 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 0.00557 0.00007 0.00000 0.00246 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11757 -0.00008 0.00000 -0.00621 -0.00620 -3.12378 D11 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D12 0.01678 -0.00002 0.00000 -0.00305 -0.00305 0.01374 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12779 -0.00008 0.00000 -0.00625 -0.00625 3.12155 D15 3.11118 0.00001 0.00000 0.00341 0.00342 3.11460 D16 -0.04296 -0.00004 0.00000 -0.00148 -0.00148 -0.04444 D17 0.20608 0.00006 0.00000 0.00930 0.00930 0.21538 D18 2.32550 0.00024 0.00000 0.01168 0.01168 2.33718 D19 -1.87832 0.00011 0.00000 0.01084 0.01084 -1.86748 D20 -2.90606 0.00002 0.00000 0.00448 0.00448 -2.90158 D21 -0.78664 0.00020 0.00000 0.00686 0.00686 -0.77978 D22 1.29273 0.00007 0.00000 0.00602 0.00602 1.29875 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D25 -3.12151 0.00013 0.00000 0.00773 0.00773 -3.11379 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 -1.52799 -0.00003 0.00000 -0.00559 -0.00559 -1.53358 D28 0.54002 -0.00017 0.00000 -0.00679 -0.00679 0.53323 D29 2.61826 -0.00001 0.00000 -0.00503 -0.00503 2.61323 D30 1.60115 -0.00009 0.00000 -0.01045 -0.01045 1.59070 D31 -2.61403 -0.00022 0.00000 -0.01164 -0.01165 -2.62568 D32 -0.53579 -0.00006 0.00000 -0.00988 -0.00988 -0.54568 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03467 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D38 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00856 D39 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D40 1.14630 0.00011 0.00000 -0.00231 -0.00231 1.14399 D41 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D42 -3.11552 0.00006 0.00000 -0.00365 -0.00365 -3.11917 D43 -0.05603 0.00021 0.00000 0.00859 0.00859 -0.04743 D44 2.07497 0.00010 0.00000 0.00754 0.00754 2.08250 D45 -2.21015 0.00004 0.00000 0.00684 0.00684 -2.20332 D46 -0.65273 -0.00001 0.00000 -0.00280 -0.00280 -0.65553 D47 1.30439 0.00019 0.00000 -0.00090 -0.00090 1.30348 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036058 0.001800 NO RMS Displacement 0.006894 0.001200 NO Predicted change in Energy=-1.071610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820865 -1.069192 0.069199 2 6 0 -1.587444 -1.392055 0.635526 3 6 0 -0.535264 -0.461652 0.618789 4 6 0 -0.727740 0.797909 0.019686 5 6 0 -1.969099 1.107556 -0.556906 6 6 0 -3.012997 0.182023 -0.527907 7 1 0 0.890074 -1.882938 1.416367 8 1 0 -3.633381 -1.794191 0.086106 9 1 0 -1.438777 -2.370361 1.088805 10 6 0 0.788282 -0.805304 1.199420 11 6 0 0.356499 1.835383 -0.001486 12 1 0 -2.121060 2.076224 -1.031980 13 1 0 -3.973637 0.430391 -0.975174 14 1 0 0.321623 2.461391 0.915605 15 8 0 1.701675 1.339523 -0.035370 16 16 0 2.091274 -0.285468 0.014499 17 8 0 1.826748 -0.971137 -1.245499 18 1 0 0.290177 2.490137 -0.895764 19 1 0 0.956752 -0.277915 2.156836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427988 1.404640 0.000000 4 C 2.805297 2.431932 1.408000 0.000000 5 C 2.419865 2.795641 2.429105 1.403321 0.000000 6 C 1.399639 2.421466 2.805065 2.429316 1.395413 7 H 4.030894 2.643629 2.165126 3.428553 4.583855 8 H 1.089078 2.156254 3.414343 3.894373 3.406381 9 H 2.154716 1.088414 2.163428 3.418556 3.884007 10 C 3.791171 2.511240 1.485599 2.502077 3.787725 11 C 4.305485 3.821133 2.540935 1.500791 2.499326 12 H 3.405285 3.885136 3.417689 2.163661 1.089543 13 H 2.160636 3.407283 3.893439 3.414771 2.156774 14 H 4.801734 4.309528 3.060480 2.161251 3.041145 15 O 5.125057 4.327808 2.945513 2.489665 3.714887 16 S 4.974568 3.891423 2.700909 3.020029 4.330548 17 O 4.830978 3.920731 3.051925 3.354941 4.382189 18 H 4.824786 4.576213 3.418812 2.176657 2.670333 19 H 4.388022 3.166801 2.150688 2.926144 4.224278 6 7 8 9 10 6 C 0.000000 7 H 4.824751 0.000000 8 H 2.160395 4.715836 0.000000 9 H 3.406844 2.401755 2.480658 0.000000 10 C 4.290478 1.103957 4.665669 2.724231 0.000000 11 C 3.790017 4.015086 5.394499 4.701067 2.932889 12 H 2.153518 5.544031 4.303177 4.973465 4.663327 13 H 1.088376 5.892931 2.488142 4.304617 5.378817 14 H 4.289398 4.409886 5.868569 5.145370 3.312042 15 O 4.879604 3.626360 6.188516 4.988932 2.638044 16 S 5.154254 2.441316 5.920561 4.238180 1.836315 17 O 5.026714 2.965513 5.680105 4.250936 2.661492 18 H 4.046439 4.982932 5.891844 5.527407 3.936729 19 H 4.814384 1.768852 5.258929 3.355232 1.105969 11 12 13 14 15 11 C 0.000000 12 H 2.694109 0.000000 13 H 4.655336 2.478716 0.000000 14 H 1.110927 3.147719 5.113635 0.000000 15 O 1.434058 4.018614 5.823995 2.016801 0.000000 16 S 2.740020 4.941302 6.186683 3.389527 1.671787 17 O 3.403785 4.991712 5.973426 4.326433 2.611360 18 H 1.110331 2.450294 4.735923 1.811871 2.014080 19 H 3.079721 5.018310 5.883869 3.073734 2.824320 16 17 18 19 16 S 0.000000 17 O 1.458667 0.000000 18 H 3.431693 3.803128 0.000000 19 H 2.424212 3.579571 4.174302 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 2.829060 -0.912923 0.154414 2 6 0 1.613025 -1.422994 -0.300977 3 6 0 0.511663 -0.570646 -0.484057 4 6 0 0.637269 0.802214 -0.197799 5 6 0 1.861990 1.302261 0.270520 6 6 0 2.954772 0.451349 0.440679 7 1 0 -0.836858 -2.211265 -0.905522 8 1 0 3.679896 -1.578385 0.293438 9 1 0 1.516339 -2.486446 -0.511614 10 6 0 -0.793279 -1.108950 -0.947046 11 6 0 -0.501936 1.757887 -0.400963 12 1 0 1.962572 2.361611 0.504540 13 1 0 3.902062 0.847056 0.802093 14 1 0 -0.504707 2.153612 -1.439015 15 8 0 -1.817882 1.214021 -0.230618 16 16 0 -2.118319 -0.395840 0.105474 17 8 0 -1.812064 -0.753853 1.485961 18 1 0 -0.468162 2.605748 0.315155 19 1 0 -0.993854 -0.829017 -1.998033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767281 0.7856638 0.6574060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4170851568 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 0.000730 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772251879264E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002670 -0.000041062 -0.000033082 2 6 -0.000027393 0.000082864 0.000169904 3 6 0.000059628 0.000052741 -0.000009031 4 6 0.000050581 -0.000150713 0.000101723 5 6 -0.000023413 0.000087693 0.000164410 6 6 -0.000006362 0.000004246 -0.000017690 7 1 0.000010521 -0.000004264 -0.000103616 8 1 -0.000001982 0.000008137 0.000021168 9 1 0.000019926 -0.000027829 -0.000050397 10 6 -0.000012139 0.000057425 -0.000310674 11 6 0.000099681 -0.000059279 -0.000288243 12 1 0.000028002 -0.000022306 -0.000076626 13 1 0.000002684 0.000002663 -0.000004021 14 1 -0.000040234 0.000079722 0.000000416 15 8 -0.000088775 0.000007689 0.000296269 16 16 -0.000024584 -0.000134131 0.000082850 17 8 -0.000010169 0.000130530 0.000042944 18 1 -0.000031736 -0.000086763 -0.000048178 19 1 -0.000006906 0.000012637 0.000061872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310674 RMS 0.000093542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178316 RMS 0.000057100 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1262D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24777 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34523 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39523 0.40647 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44499492D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08291 -1.08291 Iteration 1 RMS(Cart)= 0.01384102 RMS(Int)= 0.00010895 Iteration 2 RMS(Cart)= 0.00012941 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00009 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00006 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R14 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46898 R15 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R16 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00217 2.10321 A9 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12427 0.00003 0.00076 0.00185 0.00253 2.12680 A12 2.07229 -0.00005 -0.00066 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.96575 -0.00005 -0.00013 -0.00122 -0.00133 1.96441 A20 1.89071 0.00015 0.00315 0.00352 0.00662 1.89733 A21 1.94308 -0.00004 -0.00122 -0.00052 -0.00174 1.94135 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A27 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A28 1.81708 -0.00004 -0.00143 -0.00016 -0.00156 1.81552 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A31 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15863 A32 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70110 A33 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A34 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 D1 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00316 0.00200 0.00728 D5 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D6 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12378 0.00004 -0.00672 0.00196 -0.00475 -3.12853 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01374 0.00000 -0.00330 -0.00225 -0.00554 0.00819 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12155 -0.00001 -0.00677 -0.00115 -0.00792 3.11363 D15 3.11460 -0.00004 0.00370 -0.00150 0.00221 3.11681 D16 -0.04444 -0.00003 -0.00160 -0.00111 -0.00270 -0.04715 D17 0.21538 0.00005 0.01008 0.00925 0.01933 0.23471 D18 2.33718 0.00008 0.01265 0.00908 0.02175 2.35893 D19 -1.86748 0.00005 0.01174 0.01018 0.02191 -1.84557 D20 -2.90158 0.00007 0.00486 0.00918 0.01405 -2.88753 D21 -0.77978 0.00010 0.00743 0.00901 0.01647 -0.76331 D22 1.29875 0.00008 0.00652 0.01011 0.01662 1.31537 D23 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11379 0.00000 0.00837 -0.00041 0.00795 -3.10584 D26 0.02890 0.00004 0.00443 0.00408 0.00849 0.03739 D27 -1.53358 -0.00008 -0.00606 -0.01347 -0.01952 -1.55310 D28 0.53323 -0.00014 -0.00735 -0.01342 -0.02079 0.51243 D29 2.61323 -0.00005 -0.00545 -0.01213 -0.01760 2.59563 D30 1.59070 -0.00007 -0.01131 -0.01307 -0.02437 1.56633 D31 -2.62568 -0.00013 -0.01261 -0.01302 -0.02564 -2.65132 D32 -0.54568 -0.00003 -0.01070 -0.01173 -0.02245 -0.56813 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D37 1.02987 -0.00007 -0.00519 -0.00489 -0.01011 1.01977 D38 -1.00856 0.00004 -0.00462 -0.00302 -0.00764 -1.01620 D39 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D40 1.14399 0.00006 -0.00250 -0.00316 -0.00566 1.13833 D41 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D42 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12717 D43 -0.04743 0.00015 0.00931 0.01793 0.02725 -0.02018 D44 2.08250 0.00008 0.00816 0.01743 0.02557 2.10808 D45 -2.20332 0.00012 0.00740 0.01759 0.02500 -2.17832 D46 -0.65553 0.00000 -0.00303 -0.00872 -0.01172 -0.66724 D47 1.30348 0.00001 -0.00098 -0.00859 -0.00957 1.29391 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058135 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.619847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825914 -1.065596 0.077449 2 6 0 -1.590291 -1.391472 0.637141 3 6 0 -0.534709 -0.465018 0.613272 4 6 0 -0.726546 0.794500 0.013981 5 6 0 -1.969356 1.106067 -0.558543 6 6 0 -3.016523 0.184557 -0.522190 7 1 0 0.889651 -1.893854 1.395982 8 1 0 -3.641001 -1.787470 0.101165 9 1 0 -1.442212 -2.369900 1.090386 10 6 0 0.787728 -0.813547 1.193184 11 6 0 0.355413 1.834297 -0.007973 12 1 0 -2.119732 2.073402 -1.036882 13 1 0 -3.978333 0.435254 -0.965611 14 1 0 0.304852 2.472564 0.899649 15 8 0 1.703070 1.346101 -0.014590 16 16 0 2.101297 -0.276564 0.028714 17 8 0 1.857512 -0.949979 -1.241838 18 1 0 0.298316 2.476364 -0.911617 19 1 0 0.949621 -0.299380 2.159071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428460 1.404685 0.000000 4 C 2.805589 2.431637 1.407955 0.000000 5 C 2.419566 2.794826 2.428924 1.403365 0.000000 6 C 1.399565 2.421168 2.805463 2.429713 1.395372 7 H 4.028642 2.641655 2.164026 3.427720 4.581879 8 H 1.089051 2.156269 3.414701 3.894640 3.406196 9 H 2.154502 1.088430 2.163278 3.418224 3.883194 10 C 3.790356 2.509613 1.485467 2.503870 3.788797 11 C 4.305521 3.821978 2.542659 1.500764 2.497598 12 H 3.404958 3.884329 3.417439 2.163532 1.089568 13 H 2.160693 3.407123 3.893829 3.415080 2.156776 14 H 4.795444 4.311757 3.068593 2.159650 3.027484 15 O 5.131905 4.331892 2.946527 2.491609 3.720244 16 S 4.990226 3.903976 2.706613 3.023920 4.338981 17 O 4.867069 3.951307 3.065835 3.361198 4.397629 18 H 4.825406 4.574455 3.416277 2.176175 2.672959 19 H 4.378915 3.155961 2.149457 2.933858 4.228609 6 7 8 9 10 6 C 0.000000 7 H 4.822590 0.000000 8 H 2.160425 4.713245 0.000000 9 H 3.406480 2.399499 2.480415 0.000000 10 C 4.290810 1.103892 4.664191 2.721293 0.000000 11 C 3.788933 4.019404 5.394482 4.702459 2.939516 12 H 2.153342 5.542051 4.302993 4.972649 4.664869 13 H 1.088370 5.890596 2.488435 4.304407 5.379148 14 H 4.276463 4.433276 5.861333 5.151511 3.334345 15 O 4.886860 3.626109 6.196109 4.992237 2.638304 16 S 5.167999 2.439905 5.938188 4.250372 1.835703 17 O 5.055817 2.964076 5.721774 4.282946 2.663154 18 H 4.048727 4.977297 5.892727 5.524828 3.936144 19 H 4.811824 1.768686 5.246256 3.339162 1.106126 11 12 13 14 15 11 C 0.000000 12 H 2.691127 0.000000 13 H 4.653573 2.478509 0.000000 14 H 1.110729 3.128593 5.096616 0.000000 15 O 1.433374 4.023415 5.832017 2.014886 0.000000 16 S 2.739560 4.947214 6.201392 3.397565 1.671377 17 O 3.395721 5.000132 6.004353 4.325566 2.608060 18 H 1.109992 2.454592 4.739068 1.811282 2.013824 19 H 3.098667 5.026444 5.881161 3.112160 2.828444 16 17 18 19 16 S 0.000000 17 O 1.458500 0.000000 18 H 3.422510 3.778884 0.000000 19 H 2.421838 3.579628 4.190236 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 2.838441 -0.910087 0.152957 2 6 0 1.620571 -1.424815 -0.292084 3 6 0 0.515311 -0.576551 -0.470933 4 6 0 0.639362 0.797783 -0.191371 5 6 0 1.865253 1.302071 0.269410 6 6 0 2.961787 0.455183 0.435103 7 1 0 -0.830694 -2.224017 -0.867335 8 1 0 3.692228 -1.572647 0.287468 9 1 0 1.525198 -2.489456 -0.497326 10 6 0 -0.788063 -1.122659 -0.928747 11 6 0 -0.498532 1.754113 -0.398553 12 1 0 1.963635 2.362052 0.501619 13 1 0 3.909973 0.854819 0.789762 14 1 0 -0.487106 2.159638 -1.432544 15 8 0 -1.816986 1.210896 -0.253106 16 16 0 -2.124727 -0.394140 0.097116 17 8 0 -1.838858 -0.731742 1.486910 18 1 0 -0.473530 2.594994 0.325587 19 1 0 -0.982108 -0.862607 -1.986213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852542 0.7816816 0.6542845 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2776729568 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001194 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772484021355E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034607 -0.000079306 -0.000081991 2 6 -0.000044032 -0.000062120 0.000016830 3 6 0.000015224 0.000243670 -0.000054868 4 6 0.000108987 -0.000338289 0.000338063 5 6 -0.000060976 0.000117119 0.000029791 6 6 0.000019734 0.000000229 -0.000065641 7 1 0.000041336 -0.000140678 -0.000087121 8 1 -0.000006020 0.000006134 0.000021833 9 1 -0.000009544 -0.000020554 0.000010226 10 6 0.000190187 0.000197381 -0.000252361 11 6 0.000064202 -0.000062445 -0.000391396 12 1 -0.000008505 0.000018704 -0.000010754 13 1 -0.000000908 0.000004913 0.000004325 14 1 0.000010960 0.000234543 0.000174411 15 8 0.000060466 0.000057966 0.000518178 16 16 -0.000103264 -0.000116994 0.000013296 17 8 -0.000152950 -0.000113183 -0.000054481 18 1 -0.000128266 0.000020594 -0.000265642 19 1 -0.000031237 0.000032314 0.000137301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518178 RMS 0.000145728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307644 RMS 0.000085276 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6965D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35608 0.38692 0.39699 0.40803 Eigenvalues --- 0.41478 0.44522 0.45347 0.45805 0.46264 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47060004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78760 -0.76227 -0.02533 Iteration 1 RMS(Cart)= 0.01694736 RMS(Int)= 0.00019098 Iteration 2 RMS(Cart)= 0.00022090 RMS(Int)= 0.00006094 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R15 2.09028 0.00013 0.00023 0.00048 0.00071 2.09098 R16 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 3.15844 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00026 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10050 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12680 0.00016 0.00201 0.00213 0.00393 2.13074 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06632 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A20 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A21 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03171 A27 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A28 1.81552 0.00001 -0.00126 -0.00132 -0.00250 1.81301 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A31 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A32 1.70110 0.00012 0.00072 -0.00005 0.00051 1.70161 A33 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D10 -3.12853 0.00007 -0.00390 -0.00034 -0.00422 -3.13275 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00819 0.00004 -0.00444 0.00158 -0.00284 0.00535 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11363 0.00008 -0.00639 0.00092 -0.00546 3.10817 D15 3.11681 -0.00004 0.00183 -0.00061 0.00123 3.11804 D16 -0.04715 0.00002 -0.00217 0.00049 -0.00166 -0.04880 D17 0.23471 0.00004 0.01546 0.00679 0.02226 0.25698 D18 2.35893 -0.00008 0.01743 0.00601 0.02348 2.38241 D19 -1.84557 0.00000 0.01753 0.00718 0.02470 -1.82087 D20 -2.88753 0.00009 0.01118 0.00720 0.01840 -2.86913 D21 -0.76331 -0.00003 0.01314 0.00643 0.01962 -0.74370 D22 1.31537 0.00005 0.01325 0.00760 0.02084 1.33621 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12350 D25 -3.10584 -0.00010 0.00646 -0.00015 0.00629 -3.09955 D26 0.03739 -0.00005 0.00679 -0.00175 0.00502 0.04241 D27 -1.55310 -0.00006 -0.01552 -0.01344 -0.02894 -1.58204 D28 0.51243 -0.00009 -0.01655 -0.01457 -0.03117 0.48127 D29 2.59563 -0.00007 -0.01399 -0.01301 -0.02705 2.56858 D30 1.56633 0.00000 -0.01946 -0.01233 -0.03176 1.53457 D31 -2.65132 -0.00002 -0.02049 -0.01346 -0.03398 -2.68530 D32 -0.56813 -0.00001 -0.01793 -0.01190 -0.02987 -0.59799 D33 -0.01075 0.00002 -0.00085 -0.00083 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D38 -1.01620 0.00003 -0.00613 -0.00055 -0.00670 -1.02291 D39 -3.10888 -0.00003 -0.00647 -0.00193 -0.00843 -3.11731 D40 1.13833 -0.00004 -0.00452 -0.00110 -0.00561 1.13273 D41 -1.09120 0.00001 -0.00835 -0.00206 -0.01042 -1.10162 D42 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D43 -0.02018 0.00009 0.02168 0.02061 0.04230 0.02211 D44 2.10808 0.00011 0.02033 0.02017 0.04047 2.14854 D45 -2.17832 0.00019 0.01986 0.02033 0.04020 -2.13811 D46 -0.66724 -0.00007 -0.00930 -0.01266 -0.02190 -0.68914 D47 1.29391 -0.00022 -0.00756 -0.01301 -0.02058 1.27333 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056166 0.001800 NO RMS Displacement 0.016934 0.001200 NO Predicted change in Energy=-1.451367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830873 -1.062101 0.085731 2 6 0 -1.593030 -1.391412 0.638363 3 6 0 -0.533938 -0.468712 0.608267 4 6 0 -0.724931 0.790890 0.009125 5 6 0 -1.969308 1.104535 -0.559491 6 6 0 -3.019889 0.187320 -0.515818 7 1 0 0.889959 -1.907548 1.370879 8 1 0 -3.648902 -1.780297 0.117083 9 1 0 -1.446186 -2.369733 1.092371 10 6 0 0.787508 -0.823675 1.186786 11 6 0 0.354665 1.833554 -0.016449 12 1 0 -2.118558 2.071175 -1.039724 13 1 0 -3.983148 0.441089 -0.954289 14 1 0 0.284686 2.490810 0.876382 15 8 0 1.704327 1.354185 0.014688 16 16 0 2.111195 -0.266300 0.045548 17 8 0 1.887234 -0.922722 -1.237432 18 1 0 0.309987 2.455914 -0.934490 19 1 0 0.942042 -0.326648 2.163223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429210 1.404975 0.000000 4 C 2.806142 2.431456 1.407852 0.000000 5 C 2.419280 2.793956 2.428797 1.403628 0.000000 6 C 1.399514 2.420838 2.806046 2.430369 1.395317 7 H 4.026286 2.639737 2.163171 3.426925 4.579780 8 H 1.089018 2.156287 3.415335 3.895159 3.406030 9 H 2.154201 1.088484 2.163430 3.418065 3.882376 10 C 3.789703 2.507998 1.485565 2.506228 3.790451 11 C 4.306148 3.823964 2.545646 1.501109 2.495439 12 H 3.404623 3.883512 3.417298 2.163656 1.089630 13 H 2.160777 3.406944 3.894402 3.415627 2.156751 14 H 4.791139 4.319041 3.082337 2.158979 3.010645 15 O 5.139214 4.335877 2.947053 2.493717 3.726607 16 S 5.005891 3.916450 2.711891 3.026977 4.346926 17 O 4.902114 3.981270 3.078117 3.363596 4.409341 18 H 4.825171 4.571351 3.412586 2.175722 2.676198 19 H 4.369411 3.144122 2.148624 2.944118 4.235259 6 7 8 9 10 6 C 0.000000 7 H 4.820271 0.000000 8 H 2.160495 4.710569 0.000000 9 H 3.406073 2.397657 2.480035 0.000000 10 C 4.291532 1.104159 4.662738 2.718198 0.000000 11 C 3.787753 4.025800 5.395025 4.705334 2.948897 12 H 2.153087 5.540075 4.302789 4.971879 4.667197 13 H 1.088358 5.888096 2.488798 4.304150 5.379869 14 H 4.261983 4.467263 5.855937 5.164053 3.366748 15 O 4.895020 3.625100 6.204234 4.995468 2.637697 16 S 5.181594 2.437543 5.956175 4.263241 1.834458 17 O 5.082595 2.961035 5.763588 4.316655 2.663839 18 H 4.050910 4.968993 5.892714 5.520794 3.934913 19 H 4.810231 1.769114 5.232260 3.320324 1.106501 11 12 13 14 15 11 C 0.000000 12 H 2.687078 0.000000 13 H 4.651358 2.478140 0.000000 14 H 1.110869 3.102118 5.076132 0.000000 15 O 1.432603 4.029927 5.841236 2.012415 0.000000 16 S 2.738362 4.953021 6.216195 3.409997 1.671068 17 O 3.381807 5.004885 6.033368 4.323028 2.604912 18 H 1.110012 2.461082 4.742459 1.811384 2.014679 19 H 3.124492 5.037430 5.879268 3.166409 2.832398 16 17 18 19 16 S 0.000000 17 O 1.458453 0.000000 18 H 3.408119 3.740944 0.000000 19 H 2.419733 3.579545 4.211646 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 2.848403 -0.906068 0.151098 2 6 0 1.628682 -1.426593 -0.281844 3 6 0 0.518801 -0.583114 -0.456943 4 6 0 0.640508 0.792902 -0.185250 5 6 0 1.867725 1.302501 0.266878 6 6 0 2.968730 0.460566 0.427634 7 1 0 -0.824355 -2.239299 -0.820665 8 1 0 3.705937 -1.564876 0.279818 9 1 0 1.535706 -2.492488 -0.481895 10 6 0 -0.783049 -1.139312 -0.907204 11 6 0 -0.496717 1.750342 -0.393481 12 1 0 1.963899 2.363601 0.495155 13 1 0 3.918070 0.865262 0.773318 14 1 0 -0.468758 2.173228 -1.420328 15 8 0 -1.816946 1.205418 -0.282107 16 16 0 -2.130780 -0.393405 0.089028 17 8 0 -1.863414 -0.704563 1.488593 18 1 0 -0.483137 2.578975 0.344970 19 1 0 -0.970497 -0.904110 -1.972046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944968 0.7778686 0.6512632 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1467437319 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 0.001095 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772714801572E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111851 -0.000103797 -0.000060519 2 6 -0.000050361 -0.000030358 0.000017996 3 6 -0.000020696 0.000324312 -0.000177412 4 6 0.000191798 -0.000409963 0.000451359 5 6 -0.000102869 0.000141788 0.000083611 6 6 0.000086576 0.000041055 -0.000101066 7 1 0.000017066 -0.000144528 -0.000040701 8 1 0.000006202 -0.000012728 -0.000024140 9 1 0.000002504 -0.000005241 0.000002535 10 6 0.000200690 0.000212409 -0.000075987 11 6 -0.000101267 -0.000079079 -0.000460024 12 1 -0.000007188 0.000017181 0.000017235 13 1 0.000004364 -0.000008862 -0.000019691 14 1 0.000041739 0.000284142 0.000194720 15 8 0.000167976 0.000135514 0.000737360 16 16 -0.000046730 -0.000051242 -0.000111941 17 8 -0.000238465 -0.000332494 -0.000194087 18 1 -0.000193784 0.000017218 -0.000333001 19 1 -0.000069404 0.000004673 0.000093754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737360 RMS 0.000190706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370704 RMS 0.000127146 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6864D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34994 Eigenvalues --- 0.35000 0.35602 0.39242 0.40260 0.41469 Eigenvalues --- 0.41962 0.44724 0.45346 0.45806 0.46634 Eigenvalues --- 0.93412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15439727D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92674 -0.25258 -0.95191 0.27775 Iteration 1 RMS(Cart)= 0.03153055 RMS(Int)= 0.00071924 Iteration 2 RMS(Cart)= 0.00082058 RMS(Int)= 0.00025873 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65959 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63677 -0.00007 -0.00013 -0.00029 -0.00037 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00066 0.00106 2.08762 R14 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R15 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R16 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R18 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09777 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10050 -0.00012 -0.00380 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06632 -0.00026 -0.00477 -0.00265 -0.00677 2.05955 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A20 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A21 1.93966 0.00002 -0.00242 -0.00087 -0.00329 1.93637 A22 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90971 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85514 A24 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88565 A25 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 2.03171 -0.00023 0.00467 0.00122 0.00466 2.03637 A27 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A28 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80808 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A31 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A32 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A33 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A34 1.96365 0.00014 -0.00493 -0.00030 -0.00513 1.95852 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12438 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D4 0.00891 0.00001 0.00317 -0.00090 0.00227 0.01118 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14003 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D9 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13275 0.00011 -0.00539 -0.00060 -0.00594 -3.13869 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00535 0.00003 -0.00552 0.00022 -0.00525 0.00011 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10817 0.00012 -0.00867 0.00125 -0.00735 3.10082 D15 3.11804 -0.00002 0.00168 0.00076 0.00245 3.12048 D16 -0.04880 0.00006 -0.00295 0.00196 -0.00092 -0.04972 D17 0.25698 -0.00001 0.03108 0.00878 0.03991 0.29688 D18 2.38241 -0.00019 0.03318 0.00889 0.04223 2.42464 D19 -1.82087 -0.00004 0.03465 0.00990 0.04452 -1.77634 D20 -2.86913 0.00005 0.02528 0.00805 0.03341 -2.83572 D21 -0.74370 -0.00013 0.02738 0.00817 0.03573 -0.70797 D22 1.33621 0.00002 0.02885 0.00918 0.03802 1.37424 D23 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09955 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D26 0.04241 -0.00009 0.00924 -0.00222 0.00696 0.04937 D27 -1.58204 -0.00005 -0.03843 -0.02018 -0.05855 -1.64059 D28 0.48127 -0.00004 -0.04102 -0.02213 -0.06331 0.41795 D29 2.56858 -0.00007 -0.03554 -0.01959 -0.05538 2.51320 D30 1.53457 0.00004 -0.04296 -0.01896 -0.06178 1.47280 D31 -2.68530 0.00004 -0.04554 -0.02091 -0.06654 -2.75185 D32 -0.59799 0.00002 -0.04007 -0.01838 -0.05861 -0.65660 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D34 3.13553 0.00007 -0.00235 0.00007 -0.00229 3.13324 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D37 1.01025 0.00012 -0.01430 -0.00119 -0.01573 0.99452 D38 -1.02291 0.00000 -0.01018 -0.00057 -0.01081 -1.03372 D39 -3.11731 0.00000 -0.01250 -0.00129 -0.01392 -3.13122 D40 1.13273 -0.00011 -0.00837 -0.00067 -0.00900 1.12372 D41 -1.10162 0.00008 -0.01555 -0.00132 -0.01694 -1.11855 D42 -3.13477 -0.00003 -0.01142 -0.00071 -0.01202 3.13639 D43 0.02211 0.00006 0.05518 0.03095 0.08610 0.10821 D44 2.14854 0.00014 0.05265 0.03029 0.08275 2.23129 D45 -2.13811 0.00026 0.05221 0.03046 0.08268 -2.05544 D46 -0.68914 -0.00012 -0.02742 -0.01926 -0.04643 -0.73557 D47 1.27333 -0.00037 -0.02527 -0.01964 -0.04493 1.22840 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108311 0.001800 NO RMS Displacement 0.031459 0.001200 NO Predicted change in Energy=-2.515172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838999 -1.055980 0.100216 2 6 0 -1.597707 -1.391125 0.641075 3 6 0 -0.532635 -0.475106 0.600064 4 6 0 -0.722179 0.784692 0.001944 5 6 0 -1.969546 1.102744 -0.558726 6 6 0 -3.025515 0.192658 -0.503687 7 1 0 0.890979 -1.931497 1.324904 8 1 0 -3.661426 -1.768442 0.142992 9 1 0 -1.452638 -2.369604 1.095481 10 6 0 0.787254 -0.841879 1.175315 11 6 0 0.353798 1.831452 -0.032531 12 1 0 -2.116878 2.068449 -1.041623 13 1 0 -3.990920 0.451551 -0.934322 14 1 0 0.248450 2.526158 0.828214 15 8 0 1.704061 1.368612 0.072004 16 16 0 2.127328 -0.247601 0.076021 17 8 0 1.936718 -0.870812 -1.228833 18 1 0 0.334314 2.413058 -0.977869 19 1 0 0.928381 -0.377003 2.170110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394868 0.000000 3 C 2.430345 1.405401 0.000000 4 C 2.806895 2.430889 1.407397 0.000000 5 C 2.418727 2.792341 2.428398 1.404078 0.000000 6 C 1.399494 2.420224 2.806889 2.431363 1.395119 7 H 4.022328 2.636888 2.161746 3.424936 4.575728 8 H 1.088953 2.156244 3.416279 3.895839 3.405667 9 H 2.153638 1.088555 2.163554 3.417452 3.880824 10 C 3.788322 2.505019 1.485780 2.510164 3.793205 11 C 4.306836 3.827155 2.550715 1.501539 2.491150 12 H 3.404014 3.881966 3.416816 2.163850 1.089717 13 H 2.160982 3.406582 3.895223 3.416467 2.156635 14 H 4.784771 4.334561 3.109619 2.158135 2.978123 15 O 5.149644 4.340698 2.946345 2.496499 3.736830 16 S 5.031746 3.937362 2.720622 3.031634 4.360128 17 O 4.960658 4.032299 3.098250 3.365299 4.427513 18 H 4.823525 4.563495 3.403375 2.174346 2.683351 19 H 4.351852 3.122100 2.146913 2.962233 4.246666 6 7 8 9 10 6 C 0.000000 7 H 4.816088 0.000000 8 H 2.160668 4.706155 0.000000 9 H 3.405359 2.395227 2.479390 0.000000 10 C 4.292613 1.104718 4.659931 2.712459 0.000000 11 C 3.785154 4.036208 5.395559 4.710042 2.965379 12 H 2.152577 5.535993 4.302403 4.970387 4.671060 13 H 1.088337 5.883533 2.489486 4.303707 5.380936 14 H 4.235331 4.531030 5.848097 5.189761 3.428478 15 O 4.907462 3.622372 6.215673 4.998651 2.635166 16 S 5.204007 2.433881 5.985576 4.284665 1.832324 17 O 5.126457 2.956382 5.833254 4.374534 2.664963 18 H 4.055055 4.948515 5.891281 5.510520 3.928863 19 H 4.806974 1.769809 5.206883 3.285504 1.107088 11 12 13 14 15 11 C 0.000000 12 H 2.679305 0.000000 13 H 4.646927 2.477480 0.000000 14 H 1.111124 3.049683 5.038133 0.000000 15 O 1.431208 4.040979 5.855467 2.007628 0.000000 16 S 2.734896 4.962510 6.240398 3.433616 1.670723 17 O 3.352462 5.010583 6.080483 4.315217 2.600255 18 H 1.110094 2.476118 4.749426 1.811657 2.017252 19 H 3.171599 5.056586 5.875671 3.269760 2.837410 16 17 18 19 16 S 0.000000 17 O 1.458550 0.000000 18 H 3.377083 3.662579 0.000000 19 H 2.416491 3.579581 4.248190 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 2.865054 -0.898617 0.147553 2 6 0 1.642580 -1.429228 -0.264351 3 6 0 0.524547 -0.594361 -0.432130 4 6 0 0.641877 0.784317 -0.174744 5 6 0 1.871579 1.303766 0.260500 6 6 0 2.980073 0.470571 0.413411 7 1 0 -0.813593 -2.264789 -0.735768 8 1 0 3.728610 -1.551046 0.267653 9 1 0 1.553665 -2.497354 -0.454487 10 6 0 -0.774706 -1.168659 -0.867637 11 6 0 -0.494964 1.743198 -0.381527 12 1 0 1.963716 2.366880 0.481369 13 1 0 3.931016 0.884069 0.743873 14 1 0 -0.437499 2.202732 -1.391539 15 8 0 -1.815559 1.193307 -0.336749 16 16 0 -2.140683 -0.392775 0.075508 17 8 0 -1.904035 -0.654305 1.490771 18 1 0 -0.504163 2.544898 0.386263 19 1 0 -0.950321 -0.978934 -1.944116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112561 0.7717181 0.6464263 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9590845264 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001809 -0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773083651386E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186912 -0.000136822 -0.000058836 2 6 -0.000089569 -0.000106081 -0.000054242 3 6 0.000008668 0.000395945 -0.000248116 4 6 0.000218033 -0.000412238 0.000645612 5 6 -0.000200484 0.000162613 0.000039498 6 6 0.000144983 0.000070575 -0.000150134 7 1 -0.000014967 -0.000104780 0.000012962 8 1 0.000007604 -0.000029078 -0.000069090 9 1 0.000005018 0.000013743 0.000028104 10 6 0.000207787 0.000071190 0.000188748 11 6 -0.000303148 0.000028644 -0.000635990 12 1 -0.000017420 0.000037657 0.000086479 13 1 -0.000000337 -0.000025453 -0.000031010 14 1 0.000091371 0.000377050 0.000216059 15 8 0.000352995 0.000333307 0.001082025 16 16 0.000080704 -0.000041266 -0.000262334 17 8 -0.000341964 -0.000616955 -0.000389011 18 1 -0.000252382 0.000002948 -0.000436923 19 1 -0.000083802 -0.000020999 0.000036198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082025 RMS 0.000273114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656321 RMS 0.000198804 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1998D-01 7.2571D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09673 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17561 Eigenvalues --- 0.21597 0.21999 0.22250 0.22765 0.23695 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34914 0.34988 Eigenvalues --- 0.35000 0.35184 0.39259 0.40626 0.41461 Eigenvalues --- 0.43607 0.44805 0.45438 0.45816 0.47098 Eigenvalues --- 0.94772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41859192D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80811 9.21653 -2.67831 -2.76989 1.03978 Iteration 1 RMS(Cart)= 0.05443494 RMS(Int)= 0.00242367 Iteration 2 RMS(Cart)= 0.00270999 RMS(Int)= 0.00101204 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00101203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00014 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.08762 0.00010 -0.00304 0.00179 -0.00125 2.08637 R14 3.46259 -0.00015 0.00649 -0.00196 0.00523 3.46782 R15 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R16 2.09972 0.00039 -0.00106 0.00054 -0.00051 2.09921 R17 2.70459 0.00047 0.00479 -0.00171 0.00256 2.70716 R18 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09753 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00129 2.75497 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09559 -0.00022 0.00852 -0.00027 0.01018 2.10577 A9 2.10035 0.00017 -0.00961 0.00018 -0.01164 2.08871 A10 2.08531 -0.00001 0.00074 0.00025 0.00165 2.08696 A11 2.13799 0.00035 -0.01388 0.00207 -0.01502 2.12296 A12 2.05955 -0.00034 0.01316 -0.00239 0.01329 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A20 1.91490 -0.00040 -0.01539 0.00036 -0.01609 1.89880 A21 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A22 1.90971 -0.00001 0.00286 -0.00100 0.00255 1.91226 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88565 0.00034 0.00103 0.00220 0.00318 1.88882 A25 1.92851 0.00028 0.00033 0.00034 0.00175 1.93026 A26 2.03637 -0.00035 -0.00450 -0.00017 -0.00948 2.02689 A27 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A28 1.80808 0.00004 0.01137 -0.00172 0.01082 1.81890 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.82161 0.00029 -0.01344 0.00258 -0.00896 1.81264 A31 2.15559 -0.00026 0.01209 -0.00191 0.00486 2.16046 A32 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A33 1.87818 -0.00053 -0.00389 0.00017 -0.00352 1.87466 A34 1.95852 0.00028 0.00571 -0.00043 0.00564 1.96416 D1 0.01442 -0.00013 -0.00141 0.00002 -0.00129 0.01313 D2 -3.12438 -0.00003 0.00049 -0.00059 0.00000 -3.12437 D3 -3.13320 -0.00011 -0.00103 -0.00060 -0.00159 -3.13480 D4 0.01118 0.00000 0.00088 -0.00121 -0.00030 0.01088 D5 -0.00447 0.00004 0.00235 -0.00087 0.00148 -0.00299 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D7 -3.14003 0.00002 0.00197 -0.00025 0.00179 -3.13824 D8 -0.00402 0.00001 0.00121 -0.00004 0.00118 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13869 0.00015 0.00820 -0.00167 0.00675 -3.13194 D11 3.13278 -0.00003 -0.00371 0.00124 -0.00255 3.13023 D12 0.00011 0.00005 0.00629 -0.00105 0.00546 0.00556 D13 -0.01217 0.00007 0.00400 -0.00044 0.00357 -0.00860 D14 3.10082 0.00020 0.00405 -0.00372 0.00069 3.10151 D15 3.12048 -0.00001 -0.00608 0.00186 -0.00425 3.11623 D16 -0.04972 0.00012 -0.00603 -0.00141 -0.00713 -0.05685 D17 0.29688 -0.00008 -0.06997 0.00958 -0.06020 0.23668 D18 2.42464 -0.00032 -0.07405 0.00814 -0.06524 2.35940 D19 -1.77634 -0.00011 -0.07855 0.01041 -0.06823 -1.84458 D20 -2.83572 0.00000 -0.05986 0.00726 -0.05226 -2.88798 D21 -0.70797 -0.00024 -0.06394 0.00583 -0.05730 -0.76527 D22 1.37424 -0.00003 -0.06844 0.00810 -0.06029 1.31395 D23 0.02221 -0.00016 -0.00311 -0.00041 -0.00341 0.01879 D24 -3.11955 -0.00003 -0.00141 -0.00076 -0.00206 -3.12161 D25 -3.09206 -0.00030 -0.00257 0.00265 -0.00016 -3.09222 D26 0.04937 -0.00017 -0.00087 0.00230 0.00119 0.05056 D27 -1.64059 -0.00005 0.12595 -0.01145 0.11469 -1.52590 D28 0.41795 -0.00003 0.13810 -0.01357 0.12368 0.54163 D29 2.51320 -0.00010 0.12177 -0.01143 0.10935 2.62255 D30 1.47280 0.00009 0.12574 -0.01464 0.11166 1.58445 D31 -2.75185 0.00011 0.13790 -0.01676 0.12065 -2.63120 D32 -0.65660 0.00004 0.12157 -0.01462 0.10632 -0.55028 D33 -0.01393 0.00010 -0.00009 0.00107 0.00089 -0.01304 D34 3.13324 0.00011 0.00067 0.00086 0.00150 3.13474 D35 3.12783 -0.00002 -0.00179 0.00142 -0.00047 3.12736 D36 -0.00818 -0.00001 -0.00103 0.00121 0.00014 -0.00804 D37 0.99452 0.00021 0.02114 0.00199 0.02225 1.01677 D38 -1.03372 -0.00004 0.01366 0.00325 0.01665 -1.01707 D39 -3.13122 0.00004 0.01866 0.00080 0.01900 -3.11222 D40 1.12372 -0.00021 0.01117 0.00206 0.01340 1.13712 D41 -1.11855 0.00016 0.02175 0.00176 0.02328 -1.09528 D42 3.13639 -0.00009 0.01427 0.00301 0.01768 -3.12912 D43 0.10821 0.00002 -0.18929 0.02361 -0.16561 -0.05740 D44 2.23129 0.00020 -0.18307 0.02266 -0.16109 2.07020 D45 -2.05544 0.00033 -0.18416 0.02365 -0.16043 -2.21587 D46 -0.73557 -0.00019 0.10935 -0.01729 0.09293 -0.64264 D47 1.22840 -0.00058 0.10966 -0.01823 0.09134 1.31974 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194992 0.001800 NO RMS Displacement 0.054637 0.001200 NO Predicted change in Energy=-1.652796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827680 -1.064239 0.079870 2 6 0 -1.591160 -1.390651 0.638051 3 6 0 -0.534990 -0.465352 0.610312 4 6 0 -0.726280 0.792322 0.008049 5 6 0 -1.967566 1.102997 -0.567058 6 6 0 -3.016626 0.183455 -0.525374 7 1 0 0.892352 -1.888373 1.397724 8 1 0 -3.644669 -1.783699 0.110168 9 1 0 -1.443791 -2.368215 1.093481 10 6 0 0.788031 -0.808847 1.191115 11 6 0 0.354457 1.832585 -0.001750 12 1 0 -2.116048 2.067780 -1.051265 13 1 0 -3.978578 0.434531 -0.968237 14 1 0 0.309218 2.451751 0.919433 15 8 0 1.700657 1.343585 -0.031181 16 16 0 2.101597 -0.276526 0.025461 17 8 0 1.861839 -0.956158 -1.241814 18 1 0 0.292213 2.493550 -0.891288 19 1 0 0.949863 -0.290170 2.155055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428263 1.404437 0.000000 4 C 2.804970 2.431109 1.407500 0.000000 5 C 2.419756 2.795040 2.428619 1.402875 0.000000 6 C 1.399557 2.421429 2.805219 2.429186 1.395644 7 H 4.031696 2.644365 2.163865 3.425973 4.581244 8 H 1.089042 2.156396 3.414423 3.894009 3.406512 9 H 2.154742 1.088470 2.163391 3.417892 3.883432 10 C 3.791234 2.510962 1.485162 2.501305 3.786771 11 C 4.303979 3.818903 2.538946 1.500078 2.498732 12 H 3.405206 3.884590 3.417213 2.163422 1.089638 13 H 2.160881 3.407523 3.893572 3.414468 2.156840 14 H 4.786144 4.295889 3.052496 2.157911 3.035217 15 O 5.129891 4.331279 2.946504 2.489067 3.714957 16 S 4.992116 3.905509 2.707268 3.023182 4.337309 17 O 4.873409 3.955488 3.068558 3.364179 4.399972 18 H 4.830605 4.579628 3.419674 2.177226 2.673082 19 H 4.378973 3.157398 2.149816 2.931021 4.226371 6 7 8 9 10 6 C 0.000000 7 H 4.823991 0.000000 8 H 2.160566 4.717342 0.000000 9 H 3.406688 2.404242 2.480409 0.000000 10 C 4.290270 1.104059 4.665577 2.724370 0.000000 11 C 3.789197 4.011656 5.392869 4.698930 2.930542 12 H 2.153668 5.540683 4.303429 4.972919 4.662288 13 H 1.088356 5.892335 2.488975 4.304790 5.378601 14 H 4.277134 4.405165 5.850399 5.131804 3.306746 15 O 4.882918 3.625007 6.194546 4.992983 2.638154 16 S 5.168289 2.437915 5.941239 4.252718 1.835094 17 O 5.060773 2.962447 5.730123 4.286572 2.663439 18 H 4.052018 4.980059 5.898883 5.530803 3.935488 19 H 4.810620 1.769494 5.246133 3.342872 1.106525 11 12 13 14 15 11 C 0.000000 12 H 2.694474 0.000000 13 H 4.654443 2.478591 0.000000 14 H 1.110852 3.148492 5.100752 0.000000 15 O 1.432565 4.016500 5.827364 2.016879 0.000000 16 S 2.738903 4.944051 6.201739 3.384569 1.669946 17 O 3.403975 5.000409 6.009936 4.323825 2.603925 18 H 1.109968 2.450835 4.741850 1.811284 2.011447 19 H 3.084219 5.023966 5.879598 3.074950 2.830632 16 17 18 19 16 S 0.000000 17 O 1.457865 0.000000 18 H 3.433311 3.806189 0.000000 19 H 2.421125 3.579659 4.178733 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 2.839785 -0.909759 0.151105 2 6 0 1.621315 -1.424835 -0.292877 3 6 0 0.515946 -0.576681 -0.469612 4 6 0 0.639695 0.796816 -0.188100 5 6 0 1.863843 1.300933 0.275995 6 6 0 2.961752 0.454650 0.437932 7 1 0 -0.833475 -2.219843 -0.871352 8 1 0 3.695008 -1.571547 0.280116 9 1 0 1.526483 -2.489320 -0.499384 10 6 0 -0.788027 -1.118284 -0.930076 11 6 0 -0.496584 1.750848 -0.409293 12 1 0 1.960581 2.359968 0.513476 13 1 0 3.909847 0.854648 0.792384 14 1 0 -0.488408 2.133200 -1.452237 15 8 0 -1.813751 1.212914 -0.242136 16 16 0 -2.125156 -0.392510 0.096036 17 8 0 -1.844339 -0.735701 1.484824 18 1 0 -0.467950 2.607730 0.295663 19 1 0 -0.981216 -0.854489 -1.987189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871291 0.7813256 0.6543166 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3127845514 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011103 -0.002672 0.000095 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772023208322E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193569 -0.000042619 -0.000044770 2 6 -0.000174633 -0.000197176 -0.000045836 3 6 0.000010209 -0.000125468 0.000177417 4 6 -0.000227707 0.000103954 0.000507868 5 6 -0.000388190 0.000120655 -0.000159973 6 6 0.000122039 0.000002678 -0.000083356 7 1 -0.000055558 -0.000117461 0.000021616 8 1 0.000014802 -0.000006483 -0.000050054 9 1 -0.000004007 0.000028861 0.000021877 10 6 0.000285617 -0.000277982 0.000178993 11 6 -0.000168259 0.000374818 -0.000641857 12 1 -0.000016993 0.000013002 0.000069054 13 1 0.000009513 -0.000036368 -0.000022074 14 1 0.000085357 0.000263655 0.000139390 15 8 0.000682993 0.000672643 0.000609233 16 16 0.000179952 -0.000181289 0.000020354 17 8 -0.000239474 -0.000538596 -0.000419970 18 1 -0.000183579 0.000042348 -0.000276361 19 1 -0.000125653 -0.000099175 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682993 RMS 0.000251553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908171 RMS 0.000208259 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23491 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33133 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39721 0.41453 Eigenvalues --- 0.43782 0.45084 0.45795 0.46230 0.57844 Eigenvalues --- 0.92262 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37900 -0.37387 -0.37104 0.27483 0.26481 D27 D30 D29 D32 D46 1 0.25740 0.24738 0.24432 0.23430 0.22863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94536653D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32739 0.00000 0.00000 0.00000 0.67261 Iteration 1 RMS(Cart)= 0.11439240 RMS(Int)= 0.24409571 Iteration 2 RMS(Cart)= 0.09670795 RMS(Int)= 0.17429568 Iteration 3 RMS(Cart)= 0.06956059 RMS(Int)= 0.11016692 Iteration 4 RMS(Cart)= 0.06654856 RMS(Int)= 0.05564687 Iteration 5 RMS(Cart)= 0.03828215 RMS(Int)= 0.03365644 Iteration 6 RMS(Cart)= 0.00717924 RMS(Int)= 0.03322687 Iteration 7 RMS(Cart)= 0.00024167 RMS(Int)= 0.03322646 Iteration 8 RMS(Cart)= 0.00001054 RMS(Int)= 0.03322646 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03322646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00046 0.01245 2.65723 R3 2.05799 -0.00001 0.00005 -0.00076 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05779 R6 2.65979 0.00056 0.00064 -0.00391 -0.01116 2.64863 R7 2.80655 0.00011 0.00056 0.00527 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83474 0.00059 0.00091 0.01978 -0.00658 2.82816 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R14 3.46782 0.00014 0.00155 -0.03627 -0.00855 3.45928 R15 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R16 2.09921 0.00026 0.00010 0.00284 0.00293 2.10214 R17 2.70716 0.00073 0.00190 -0.00974 -0.03731 2.66985 R18 2.09753 0.00026 0.00046 0.00229 0.00275 2.10028 R19 3.15574 0.00091 0.00234 0.01819 0.00771 3.16345 R20 2.75497 0.00066 0.00102 0.01325 0.01427 2.76923 A1 2.09574 0.00012 0.00021 -0.00809 -0.00166 2.09408 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00094 2.09050 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00495 2.08732 A7 2.08858 -0.00001 0.00020 -0.00735 -0.00934 2.07924 A8 2.10577 -0.00018 -0.00026 -0.07537 -0.02858 2.07719 A9 2.08871 0.00019 -0.00003 0.08335 0.03777 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01460 0.00983 2.09680 A11 2.12296 0.00025 0.00088 0.11958 0.01452 2.13749 A12 2.07284 -0.00011 -0.00037 -0.10405 -0.02404 2.04880 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 1.96438 0.00007 0.00092 -0.02680 -0.01185 1.95253 A20 1.89880 -0.00032 -0.00544 0.08491 0.05939 1.95820 A21 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A22 1.91226 0.00009 0.00204 -0.00914 0.00171 1.91397 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A25 1.93026 0.00020 0.00248 -0.00356 0.05623 1.98649 A26 2.02689 -0.00027 -0.00110 0.08319 -0.08357 1.94331 A27 1.95820 -0.00013 -0.00140 -0.05642 -0.04086 1.91734 A28 1.81890 -0.00001 -0.00123 -0.08513 -0.02992 1.78898 A29 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A30 1.81264 0.00024 0.00097 0.06083 0.11157 1.92422 A31 2.16046 -0.00031 -0.00169 -0.02446 -0.18472 1.97574 A32 1.70228 0.00044 -0.00140 -0.01976 -0.11248 1.58981 A33 1.87466 -0.00040 -0.00252 0.01477 0.00173 1.87640 A34 1.96416 0.00011 0.00407 -0.02148 -0.00646 1.95770 D1 0.01313 -0.00007 -0.00343 -0.01214 -0.01592 -0.00279 D2 -3.12437 0.00000 -0.00343 -0.01878 -0.02359 3.13523 D3 -3.13480 -0.00007 -0.00377 -0.00965 -0.01306 3.13533 D4 0.01088 0.00000 -0.00377 -0.01629 -0.02072 -0.00984 D5 -0.00299 0.00002 0.00217 0.00206 0.00492 0.00194 D6 3.13241 0.00000 0.00148 0.00524 0.00712 3.13954 D7 -3.13824 0.00002 0.00251 -0.00045 0.00205 -3.13619 D8 -0.00284 0.00000 0.00182 0.00273 0.00425 0.00141 D9 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D10 -3.13194 0.00016 0.00549 -0.03354 -0.03112 3.12012 D11 3.13023 -0.00002 0.00031 0.01748 0.01785 -3.13510 D12 0.00556 0.00008 0.00550 -0.02688 -0.02346 -0.01790 D13 -0.00860 0.00003 0.00404 0.00067 0.00639 -0.00221 D14 3.10151 0.00022 0.01348 0.03402 0.05400 -3.12768 D15 3.11623 -0.00008 -0.00110 0.04305 0.04826 -3.11870 D16 -0.05685 0.00011 0.00834 0.07640 0.09587 0.03902 D17 0.23668 -0.00007 -0.01433 0.35273 0.34135 0.57803 D18 2.35940 -0.00013 -0.01494 0.38281 0.37825 2.73765 D19 -1.84458 -0.00004 -0.01540 0.39964 0.38226 -1.46231 D20 -2.88798 0.00004 -0.00915 0.30924 0.29934 -2.58864 D21 -0.76527 -0.00002 -0.00976 0.33931 0.33624 -0.42902 D22 1.31395 0.00007 -0.01022 0.35615 0.34026 1.65420 D23 0.01879 -0.00008 -0.00532 -0.01065 -0.01739 0.00141 D24 -3.12161 0.00001 -0.00539 -0.01997 -0.02580 3.13577 D25 -3.09222 -0.00028 -0.01450 -0.04705 -0.06329 3.12768 D26 0.05056 -0.00018 -0.01457 -0.05637 -0.07170 -0.02114 D27 -1.52590 -0.00010 -0.00516 -0.82372 -0.81381 -2.33971 D28 0.54163 -0.00015 -0.00565 -0.88044 -0.86991 -0.32828 D29 2.62255 -0.00013 -0.00627 -0.78189 -0.81411 1.80844 D30 1.58445 0.00009 0.00420 -0.78910 -0.76686 0.81759 D31 -2.63120 0.00004 0.00371 -0.84583 -0.82296 2.82902 D32 -0.55028 0.00006 0.00310 -0.74728 -0.76717 -1.31745 D33 -0.01304 0.00006 0.00223 0.00933 0.01180 -0.00125 D34 3.13474 0.00008 0.00291 0.00617 0.00961 -3.13884 D35 3.12736 -0.00003 0.00229 0.01862 0.02020 -3.13562 D36 -0.00804 -0.00001 0.00298 0.01546 0.01801 0.00997 D37 1.01677 0.00006 0.00881 -0.07737 -0.09907 0.91770 D38 -1.01707 -0.00012 0.00572 -0.05019 -0.04943 -1.06649 D39 -3.11222 -0.00001 0.00771 -0.06126 -0.07225 3.09871 D40 1.13712 -0.00019 0.00462 -0.03408 -0.02260 1.11452 D41 -1.09528 0.00011 0.00978 -0.08136 -0.08693 -1.18221 D42 -3.12912 -0.00007 0.00669 -0.05418 -0.03729 3.11678 D43 -0.05740 0.00007 0.00670 1.21395 1.16497 1.10757 D44 2.07020 0.00015 0.00827 1.19706 1.16762 -3.04536 D45 -2.21587 0.00022 0.00844 1.18827 1.19069 -1.02517 D46 -0.64264 -0.00011 -0.00867 -0.73225 -0.67942 -1.32206 D47 1.31974 -0.00030 -0.01094 -0.73231 -0.73186 0.58788 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460852 0.001800 NO RMS Displacement 0.347933 0.001200 NO Predicted change in Energy=-8.118986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885033 -1.023087 0.178791 2 6 0 -1.624100 -1.397596 0.643668 3 6 0 -0.531195 -0.512804 0.547027 4 6 0 -0.726815 0.753806 -0.020333 5 6 0 -2.000248 1.129773 -0.487954 6 6 0 -3.075137 0.248918 -0.389634 7 1 0 0.966391 -2.033179 0.970658 8 1 0 -3.722031 -1.715348 0.252307 9 1 0 -1.481980 -2.381229 1.088692 10 6 0 0.807009 -0.943724 1.085575 11 6 0 0.383851 1.744811 -0.175691 12 1 0 -2.148881 2.117735 -0.923429 13 1 0 -4.058074 0.541266 -0.754336 14 1 0 0.114961 2.775058 0.146384 15 8 0 1.472135 1.434261 0.670042 16 16 0 2.191374 -0.033240 0.307409 17 8 0 2.159212 -0.324976 -1.128312 18 1 0 0.716895 1.775474 -1.235597 19 1 0 0.844506 -0.745595 2.175484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.436502 1.409482 0.000000 4 C 2.802661 2.423747 1.401594 0.000000 5 C 2.421199 2.794576 2.434618 1.407712 0.000000 6 C 1.406145 2.425743 2.815883 2.430208 1.393183 7 H 4.059656 2.687291 2.175722 3.408268 4.575234 8 H 1.088666 2.157648 3.422632 3.891320 3.406940 9 H 2.154304 1.088934 2.165272 3.410082 3.883497 10 C 3.802595 2.512284 1.505494 2.541113 3.828326 11 C 4.297967 3.818107 2.540956 1.496598 2.481876 12 H 3.409042 3.884422 3.420363 2.167523 1.089861 13 H 2.166553 3.411427 3.904291 3.417780 2.156837 14 H 4.840137 4.547820 3.374621 2.195869 2.753808 15 O 5.026410 4.196043 2.796341 2.403126 3.673025 16 S 5.173611 4.066003 2.774848 3.040178 4.422093 17 O 5.257402 4.313221 3.174953 3.274223 4.452804 18 H 4.775597 4.368096 3.157798 2.145919 2.891153 19 H 4.239486 2.977512 2.144438 3.088505 4.324758 6 7 8 9 10 6 C 0.000000 7 H 4.836559 0.000000 8 H 2.165387 4.753772 0.000000 9 H 3.411930 2.475802 2.482089 0.000000 10 C 4.320844 1.107032 4.669255 2.702943 0.000000 11 C 3.774661 3.990824 5.386478 4.701510 2.999679 12 H 2.152989 5.524723 4.306933 4.973335 4.705944 13 H 1.088412 5.903272 2.493704 4.309755 5.409205 14 H 4.104317 4.952121 5.907408 5.479549 3.897480 15 O 4.817222 3.516999 6.088834 4.843555 2.503971 16 S 5.319927 2.437260 6.148242 4.429107 1.830571 17 O 5.317274 2.957440 6.199053 4.733029 2.666945 18 H 4.174390 4.408587 5.839842 5.245526 3.576310 19 H 4.788787 1.767579 5.048989 3.044495 1.108406 11 12 13 14 15 11 C 0.000000 12 H 2.667005 0.000000 13 H 4.638324 2.481705 0.000000 14 H 1.112404 2.588736 4.818230 0.000000 15 O 1.412823 4.014728 5.780095 1.978352 0.000000 16 S 2.581084 4.997947 6.364980 3.496278 1.674028 17 O 2.888497 4.956660 6.288471 3.926070 2.607886 18 H 1.111422 2.902975 4.955321 1.808691 2.078046 19 H 3.455770 5.173227 5.854498 4.128496 2.722507 16 17 18 19 16 S 0.000000 17 O 1.465414 0.000000 18 H 2.797571 2.550231 0.000000 19 H 2.410645 3.580564 4.243529 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 2.950232 -0.833832 0.132969 2 6 0 1.719479 -1.441621 -0.116349 3 6 0 0.547601 -0.667690 -0.236220 4 6 0 0.633367 0.725124 -0.105148 5 6 0 1.876490 1.336219 0.145576 6 6 0 3.030008 0.563949 0.263693 7 1 0 -0.803781 -2.365180 -0.074786 8 1 0 3.849177 -1.440226 0.229814 9 1 0 1.662488 -2.523830 -0.222908 10 6 0 -0.756588 -1.358633 -0.533214 11 6 0 -0.564973 1.616479 -0.201444 12 1 0 1.939250 2.420048 0.241344 13 1 0 3.989447 1.038857 0.460112 14 1 0 -0.409089 2.510840 -0.844297 15 8 0 -1.641550 0.963290 -0.842065 16 16 0 -2.200850 -0.369564 0.002360 17 8 0 -2.097691 -0.188363 1.452864 18 1 0 -0.868072 1.952472 0.813690 19 1 0 -0.845598 -1.519349 -1.626288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709128 0.7488827 0.6345082 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9079870668 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.074000 0.012282 -0.001792 Ang= 8.61 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) = -0.741244869043E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627561 0.003633783 -0.001393520 2 6 0.000103164 0.001008820 -0.000140430 3 6 0.006073394 -0.005825894 0.003651145 4 6 -0.009212343 0.001291165 -0.000801541 5 6 -0.000192318 -0.001984311 0.001282109 6 6 0.000839985 -0.004208295 0.001438396 7 1 -0.001396632 0.001217960 -0.000933042 8 1 0.000227162 0.000302629 0.000093865 9 1 -0.000108010 0.000212812 -0.000446604 10 6 -0.006450875 -0.004977738 -0.003260555 11 6 -0.007648223 0.009646957 -0.003719083 12 1 0.000313056 -0.000550780 -0.000099782 13 1 0.000256195 -0.000260759 0.000313132 14 1 -0.001897342 -0.001101272 -0.000216899 15 8 0.012282732 0.013989517 -0.000954675 16 16 0.002884942 -0.017490716 0.006921350 17 8 0.000724747 0.003122052 -0.000165991 18 1 0.001490019 0.001374365 -0.001431588 19 1 0.000082786 0.000599704 -0.000136289 ------------------------------------------------------------------- Cartesian Forces: Max 0.017490716 RMS 0.004579493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013989842 RMS 0.002964946 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51952. Iteration 1 RMS(Cart)= 0.09267050 RMS(Int)= 0.06914601 Iteration 2 RMS(Cart)= 0.06301174 RMS(Int)= 0.01332286 Iteration 3 RMS(Cart)= 0.01315057 RMS(Int)= 0.00615760 Iteration 4 RMS(Cart)= 0.00022386 RMS(Int)= 0.00615468 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615468 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08972 R14 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45717 R15 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R16 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R17 2.66985 0.01394 0.01805 0.00000 0.02324 2.69309 R18 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 3.16345 0.01399 -0.00324 0.00000 -0.00229 3.16116 R20 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 A1 2.09408 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09414 A4 2.10535 0.00061 -0.00180 0.00000 0.00026 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00017 0.00191 0.00000 0.00089 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00427 2.08351 A8 2.07719 -0.00436 0.00956 0.00000 0.00090 2.07809 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.95253 -0.00092 0.00381 0.00000 0.00152 1.95404 A20 1.95820 0.00144 -0.02249 0.00000 -0.01894 1.93925 A21 1.90780 -0.00093 0.01484 0.00000 0.01539 1.92319 A22 1.91397 0.00049 -0.00221 0.00000 -0.00468 1.90928 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A25 1.98649 0.00106 -0.03012 0.00000 -0.03834 1.94815 A26 1.94331 -0.00358 0.04834 0.00000 0.07959 2.02290 A27 1.91734 0.00012 0.01811 0.00000 0.01172 1.92906 A28 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A29 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.92422 0.00070 -0.05331 0.00000 -0.06283 1.86139 A31 1.97574 0.00052 0.09344 0.00000 0.12700 2.10275 A32 1.58981 0.00322 0.05780 0.00000 0.07459 1.66440 A33 1.87640 0.00013 0.00093 0.00000 0.00200 1.87840 A34 1.95770 -0.00412 0.00042 0.00000 -0.00137 1.95633 D1 -0.00279 0.00007 0.00894 0.00000 0.00888 0.00609 D2 3.13523 0.00022 0.01225 0.00000 0.01261 -3.13535 D3 3.13533 0.00003 0.00761 0.00000 0.00741 -3.14045 D4 -0.00984 0.00018 0.01092 0.00000 0.01114 0.00130 D5 0.00194 -0.00004 -0.00333 0.00000 -0.00361 -0.00167 D6 3.13954 -0.00008 -0.00415 0.00000 -0.00414 3.13540 D7 -3.13619 0.00000 -0.00199 0.00000 -0.00213 -3.13832 D8 0.00141 -0.00004 -0.00282 0.00000 -0.00266 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D10 3.12012 0.00016 0.01266 0.00000 0.01354 3.13366 D11 -3.13510 -0.00014 -0.00795 0.00000 -0.00782 3.14026 D12 -0.01790 0.00001 0.00936 0.00000 0.00981 -0.00809 D13 -0.00221 -0.00013 -0.00517 0.00000 -0.00584 -0.00805 D14 -3.12768 0.00082 -0.02841 0.00000 -0.03046 3.12504 D15 -3.11870 -0.00015 -0.02286 0.00000 -0.02401 3.14047 D16 0.03902 0.00080 -0.04610 0.00000 -0.04864 -0.00962 D17 0.57803 -0.00027 -0.14606 0.00000 -0.14707 0.43096 D18 2.73765 0.00076 -0.16261 0.00000 -0.16610 2.57155 D19 -1.46231 -0.00010 -0.16315 0.00000 -0.16333 -1.62564 D20 -2.58864 -0.00020 -0.12837 0.00000 -0.12891 -2.71754 D21 -0.42902 0.00084 -0.14492 0.00000 -0.14793 -0.57695 D22 1.65420 -0.00003 -0.14545 0.00000 -0.14516 1.50904 D23 0.00141 0.00016 0.01081 0.00000 0.01114 0.01255 D24 3.13577 0.00044 0.01447 0.00000 0.01437 -3.13304 D25 3.12768 -0.00075 0.03296 0.00000 0.03441 -3.12110 D26 -0.02114 -0.00047 0.03663 0.00000 0.03763 0.01649 D27 -2.33971 -0.00124 0.36320 0.00000 0.36016 -1.97955 D28 -0.32828 -0.00025 0.38768 0.00000 0.38724 0.05897 D29 1.80844 -0.00169 0.36614 0.00000 0.37046 2.17890 D30 0.81759 -0.00028 0.34039 0.00000 0.33616 1.15375 D31 2.82902 0.00071 0.36487 0.00000 0.36325 -3.09091 D32 -1.31745 -0.00073 0.34332 0.00000 0.34647 -0.97098 D33 -0.00125 -0.00008 -0.00659 0.00000 -0.00643 -0.00768 D34 -3.13884 -0.00004 -0.00577 0.00000 -0.00590 3.13845 D35 -3.13562 -0.00036 -0.01025 0.00000 -0.00966 3.13791 D36 0.00997 -0.00032 -0.00943 0.00000 -0.00913 0.00084 D37 0.91770 -0.00278 0.03991 0.00000 0.04505 0.96276 D38 -1.06649 0.00043 0.01703 0.00000 0.01824 -1.04825 D39 3.09871 -0.00257 0.02766 0.00000 0.03027 3.12899 D40 1.11452 0.00064 0.00478 0.00000 0.00346 1.11798 D41 -1.18221 -0.00190 0.03307 0.00000 0.03510 -1.14711 D42 3.11678 0.00131 0.01019 0.00000 0.00829 3.12507 D43 1.10757 -0.00573 -0.51919 0.00000 -0.51445 0.59313 D44 -3.04536 -0.00500 -0.52291 0.00000 -0.51884 2.71898 D45 -1.02517 -0.00394 -0.53524 0.00000 -0.53738 -1.56256 D46 -1.32206 0.00472 0.30469 0.00000 0.29547 -1.02660 D47 0.58788 0.00560 0.33276 0.00000 0.33134 0.91922 Item Value Threshold Converged? Maximum Force 0.013990 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.712328 0.001800 NO RMS Displacement 0.158777 0.001200 NO Predicted change in Energy=-3.819637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859875 -1.040712 0.139501 2 6 0 -1.609121 -1.394363 0.643842 3 6 0 -0.528249 -0.494839 0.577600 4 6 0 -0.718524 0.769868 -0.005217 5 6 0 -1.981179 1.113199 -0.521276 6 6 0 -3.047193 0.218393 -0.446811 7 1 0 0.909691 -2.005566 1.156289 8 1 0 -3.689707 -1.743308 0.196561 9 1 0 -1.466305 -2.375673 1.093267 10 6 0 0.792712 -0.906100 1.137572 11 6 0 0.361811 1.807716 -0.106183 12 1 0 -2.130450 2.089870 -0.981128 13 1 0 -4.021218 0.494404 -0.846371 14 1 0 0.136653 2.695961 0.523331 15 8 0 1.648384 1.414958 0.364396 16 16 0 2.170168 -0.164688 0.188982 17 8 0 2.057742 -0.630622 -1.192056 18 1 0 0.493713 2.131303 -1.160516 19 1 0 0.883790 -0.569476 2.188969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.434417 1.407770 0.000000 4 C 2.807940 2.428649 1.405477 0.000000 5 C 2.418276 2.789945 2.429880 1.406588 0.000000 6 C 1.401497 2.420445 2.811262 2.433481 1.393774 7 H 4.021745 2.642080 2.164451 3.420996 4.571438 8 H 1.088815 2.156540 3.420334 3.896755 3.404994 9 H 2.152633 1.088737 2.164116 3.414714 3.878668 10 C 3.788886 2.500194 1.492529 2.529559 3.811012 11 C 4.307338 3.834112 2.561547 1.501481 2.478762 12 H 3.404176 3.879715 3.417221 2.165258 1.089786 13 H 2.162693 3.406815 3.899632 3.419241 2.156468 14 H 4.805125 4.448932 3.259792 2.172677 2.842808 15 O 5.138608 4.310651 2.903534 2.480929 3.748227 16 S 5.105996 4.000253 2.746175 3.042309 4.401266 17 O 5.111182 4.171295 3.136474 3.328304 4.450139 18 H 4.795652 4.484188 3.310903 2.158180 2.751410 19 H 4.293881 3.046713 2.143813 3.029143 4.287758 6 7 8 9 10 6 C 0.000000 7 H 4.813819 0.000000 8 H 2.162180 4.705775 0.000000 9 H 3.405910 2.405475 2.479412 0.000000 10 C 4.303443 1.105830 4.656017 2.695323 0.000000 11 C 3.776676 4.054026 5.395945 4.720321 3.016189 12 H 2.151357 5.530245 4.302498 4.968428 4.691439 13 H 1.088373 5.879997 2.490976 4.304313 5.391786 14 H 4.149264 4.806514 5.869831 5.349371 3.712485 15 O 4.913071 3.587861 6.204678 4.959982 2.591773 16 S 5.269899 2.431732 6.068792 4.350876 1.829454 17 O 5.228439 2.953510 6.016602 4.548276 2.665212 18 H 4.087372 4.759655 5.861337 5.406851 3.820527 19 H 4.797989 1.769027 5.124886 3.160041 1.107721 11 12 13 14 15 11 C 0.000000 12 H 2.656408 0.000000 13 H 4.635042 2.477635 0.000000 14 H 1.111739 2.787562 4.900085 0.000000 15 O 1.425122 4.067620 5.870074 1.987853 0.000000 16 S 2.692146 4.994747 6.311863 3.525660 1.672815 17 O 3.162403 4.998652 6.191844 4.207052 2.602789 18 H 1.110732 2.630614 4.812767 1.811539 2.042492 19 H 3.345328 5.119305 5.865513 3.741074 2.802078 16 17 18 19 16 S 0.000000 17 O 1.461848 0.000000 18 H 3.146938 3.174179 0.000000 19 H 2.412170 3.579557 4.320349 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 2.910460 -0.871315 0.138560 2 6 0 1.681537 -1.436755 -0.198845 3 6 0 0.536454 -0.630777 -0.343754 4 6 0 0.639961 0.756506 -0.143512 5 6 0 1.881747 1.316161 0.207550 6 6 0 3.011509 0.511381 0.343829 7 1 0 -0.791996 -2.337739 -0.423449 8 1 0 3.790394 -1.503321 0.247196 9 1 0 1.606081 -2.512062 -0.351721 10 6 0 -0.759054 -1.271767 -0.715818 11 6 0 -0.514533 1.704696 -0.293591 12 1 0 1.964180 2.390390 0.371476 13 1 0 3.968609 0.954204 0.612945 14 1 0 -0.369239 2.394157 -1.153531 15 8 0 -1.775570 1.108824 -0.586332 16 16 0 -2.171892 -0.390179 0.041542 17 8 0 -1.999427 -0.441599 1.492270 18 1 0 -0.651834 2.300982 0.633403 19 1 0 -0.894442 -1.250322 -1.815025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760890 0.7571953 0.6364768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8996516774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42 cycloaddition\42cycloaddition_sem_IRCproduct_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 0.004440 -0.000683 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034193 -0.005760 0.001001 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776510131026E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 0.000530585 0.000884646 -0.000443045 2 6 0.000023964 0.000319375 -0.000126992 3 6 0.001825980 -0.001042481 0.000614103 4 6 -0.001922836 -0.000574782 0.002071596 5 6 0.000024675 -0.000355988 0.000570431 6 6 0.000334650 -0.001155511 0.000252503 7 1 -0.000371176 0.000264395 -0.000349514 8 1 0.000068688 0.000080291 0.000028495 9 1 -0.000031494 0.000015595 -0.000135536 10 6 -0.002007186 -0.000657818 -0.001300307 11 6 -0.000705984 0.001538033 -0.002173051 12 1 0.000105115 -0.000119827 -0.000074193 13 1 0.000077247 -0.000059280 0.000081040 14 1 -0.000286309 -0.000197261 0.000246421 15 8 0.002231928 0.003891067 0.000236181 16 16 -0.000532707 -0.004153582 0.001276820 17 8 0.000210850 0.000608494 -0.000109643 18 1 0.000354486 0.000423395 -0.000735664 19 1 0.000069525 0.000291238 0.000070356 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153582 RMS 0.001119993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601837 RMS 0.000723710 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23069 Eigenvalues --- 0.24279 0.24713 0.32493 0.32543 0.32889 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39554 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46438 0.50152 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86084028D-04 EMin= 2.76825333D-04 Quartic linear search produced a step of -0.10385. Iteration 1 RMS(Cart)= 0.01815560 RMS(Int)= 0.00053642 Iteration 2 RMS(Cart)= 0.00028019 RMS(Int)= 0.00049191 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R14 3.45717 -0.00032 0.00056 -0.00261 -0.00238 3.45479 R15 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R16 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R17 2.69309 0.00235 0.00119 0.00110 0.00274 2.69583 R18 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R19 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A7 2.08351 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12157 0.00085 -0.00220 0.00549 0.00392 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95404 -0.00040 0.00060 -0.00325 -0.00284 1.95121 A20 1.93925 0.00004 -0.00253 0.00629 0.00403 1.94328 A21 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92180 A22 1.90928 0.00027 0.00004 0.00034 0.00023 1.90951 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A25 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A26 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01855 A27 1.92906 0.00050 0.00240 -0.00052 0.00141 1.93047 A28 1.78857 0.00003 0.00203 -0.00393 -0.00271 1.78585 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.86139 0.00054 -0.00413 0.00966 0.00474 1.86613 A31 2.10275 -0.00162 0.00549 -0.01726 -0.00904 2.09371 A32 1.66440 0.00129 0.00381 -0.00108 0.00410 1.66850 A33 1.87840 0.00017 -0.00002 0.00121 0.00126 1.87965 A34 1.95633 -0.00078 0.00023 -0.00444 -0.00438 1.95195 D1 0.00609 0.00001 0.00087 -0.00339 -0.00254 0.00355 D2 -3.13535 0.00015 0.00114 -0.00273 -0.00157 -3.13692 D3 -3.14045 -0.00003 0.00075 -0.00206 -0.00132 3.14142 D4 0.00130 0.00010 0.00103 -0.00139 -0.00035 0.00095 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00131 0.00091 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00003 -3.13829 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00117 0.00003 -0.00050 0.00108 0.00060 -0.00057 D10 3.13366 0.00030 0.00112 -0.00402 -0.00285 3.13081 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00036 3.13990 D12 -0.00809 0.00016 0.00085 -0.00469 -0.00382 -0.01191 D13 -0.00805 -0.00005 -0.00043 0.00303 0.00258 -0.00547 D14 3.12504 0.00048 -0.00252 0.02381 0.02118 -3.13696 D15 3.14047 -0.00032 -0.00208 0.00831 0.00617 -3.13654 D16 -0.00962 0.00022 -0.00416 0.02909 0.02478 0.01516 D17 0.43096 -0.00003 -0.01392 0.02548 0.01151 0.44247 D18 2.57155 0.00007 -0.01526 0.02816 0.01269 2.58424 D19 -1.62564 -0.00013 -0.01565 0.02733 0.01168 -1.61396 D20 -2.71754 0.00024 -0.01227 0.02024 0.00795 -2.70959 D21 -0.57695 0.00034 -0.01361 0.02292 0.00913 -0.56782 D22 1.50904 0.00014 -0.01400 0.02208 0.00813 1.51717 D23 0.01255 0.00003 0.00100 -0.00489 -0.00388 0.00867 D24 -3.13304 0.00021 0.00140 0.00115 0.00254 -3.13050 D25 -3.12110 -0.00047 0.00302 -0.02435 -0.02123 3.14085 D26 0.01649 -0.00029 0.00341 -0.01830 -0.01481 0.00168 D27 -1.97955 -0.00035 0.03520 -0.08141 -0.04644 -2.02599 D28 0.05897 -0.00106 0.03728 -0.09075 -0.05351 0.00545 D29 2.17890 -0.00066 0.03472 -0.08435 -0.04928 2.12962 D30 1.15375 0.00016 0.03313 -0.06113 -0.02830 1.12545 D31 -3.09091 -0.00055 0.03521 -0.07047 -0.03537 -3.12629 D32 -0.97098 -0.00014 0.03265 -0.06408 -0.03114 -1.00212 D33 -0.00768 0.00000 -0.00065 0.00259 0.00196 -0.00572 D34 3.13845 0.00003 -0.00054 0.00285 0.00230 3.14075 D35 3.13791 -0.00018 -0.00105 -0.00344 -0.00445 3.13346 D36 0.00084 -0.00015 -0.00094 -0.00318 -0.00410 -0.00326 D37 0.96276 -0.00001 0.00330 -0.01755 -0.01382 0.94894 D38 -1.04825 0.00028 0.00151 -0.01263 -0.01104 -1.05929 D39 3.12899 -0.00030 0.00239 -0.01713 -0.01450 3.11449 D40 1.11798 -0.00001 0.00060 -0.01221 -0.01172 1.10626 D41 -1.14711 -0.00002 0.00297 -0.01634 -0.01318 -1.16028 D42 3.12507 0.00027 0.00118 -0.01142 -0.01040 3.11467 D43 0.59313 -0.00019 -0.05036 0.09267 0.04271 0.63584 D44 2.71898 -0.00084 -0.05065 0.08773 0.03745 2.75643 D45 -1.56256 -0.00060 -0.05118 0.09142 0.04015 -1.52241 D46 -1.02660 0.00044 0.03022 -0.04120 -0.01171 -1.03831 D47 0.91922 0.00103 0.03211 -0.04153 -0.00953 0.90969 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085772 0.001800 NO RMS Displacement 0.018138 0.001200 NO Predicted change in Energy=-9.244474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859497 -1.041024 0.140058 2 6 0 -1.607904 -1.395409 0.639479 3 6 0 -0.528305 -0.494826 0.576044 4 6 0 -0.720342 0.772298 0.001758 5 6 0 -1.985305 1.117639 -0.505990 6 6 0 -3.049832 0.221247 -0.435797 7 1 0 0.903494 -2.010862 1.136899 8 1 0 -3.688052 -1.745220 0.193896 9 1 0 -1.462950 -2.379300 1.082431 10 6 0 0.787838 -0.911432 1.134946 11 6 0 0.363816 1.806457 -0.121657 12 1 0 -2.135800 2.095942 -0.961763 13 1 0 -4.025105 0.498641 -0.831042 14 1 0 0.133426 2.713945 0.477943 15 8 0 1.642169 1.424401 0.383269 16 16 0 2.172426 -0.156605 0.210043 17 8 0 2.081402 -0.611979 -1.176318 18 1 0 0.509301 2.095914 -1.185324 19 1 0 0.872060 -0.589502 2.191876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433695 1.407342 0.000000 4 C 2.807711 2.427634 1.404380 0.000000 5 C 2.416901 2.787461 2.427692 1.406129 0.000000 6 C 1.400415 2.418460 2.809748 2.433441 1.393436 7 H 4.011780 2.633122 2.159392 3.416338 4.564182 8 H 1.088712 2.155904 3.419579 3.896423 3.403696 9 H 2.151603 1.088697 2.163616 3.413486 3.876147 10 C 3.782810 2.493853 1.489350 2.528570 3.807903 11 C 4.308872 3.836528 2.564871 1.503367 2.478013 12 H 3.402690 3.877136 3.414816 2.164239 1.089704 13 H 2.161538 3.404808 3.898010 3.419050 2.156294 14 H 4.813682 4.465995 3.277761 2.173859 2.829370 15 O 5.138333 4.310447 2.903713 2.480372 3.747459 16 S 5.109535 4.001244 2.746324 3.045382 4.407168 17 O 5.131219 4.185913 3.145643 3.339739 4.469790 18 H 4.790179 4.472337 3.300147 2.161746 2.764340 19 H 4.282330 3.034740 2.140303 3.030983 4.284548 6 7 8 9 10 6 C 0.000000 7 H 4.804630 0.000000 8 H 2.161210 4.694903 0.000000 9 H 3.403830 2.395573 2.478433 0.000000 10 C 4.298593 1.105498 4.649125 2.687646 0.000000 11 C 3.776846 4.055507 5.397370 4.723077 3.024197 12 H 2.150948 5.523362 4.301111 4.965808 4.689152 13 H 1.088267 5.870391 2.489782 4.302158 5.386821 14 H 4.145068 4.832290 5.879500 5.371682 3.742094 15 O 4.912568 3.593693 6.204322 4.959711 2.598272 16 S 5.275591 2.430539 6.071998 4.349413 1.828195 17 O 5.250924 2.948782 6.037245 4.559365 2.665506 18 H 4.091893 4.734313 5.854427 5.390735 3.808591 19 H 4.789908 1.770375 5.110991 3.144283 1.108077 11 12 13 14 15 11 C 0.000000 12 H 2.652858 0.000000 13 H 4.634246 2.477486 0.000000 14 H 1.111815 2.757546 4.890234 0.000000 15 O 1.426570 4.066094 5.869376 1.987005 0.000000 16 S 2.689741 5.000791 6.318434 3.531196 1.676532 17 O 3.148213 5.016340 6.216279 4.194396 2.602322 18 H 1.111908 2.654531 4.820543 1.813753 2.048122 19 H 3.369179 5.119011 5.856989 3.794194 2.814238 16 17 18 19 16 S 0.000000 17 O 1.462070 0.000000 18 H 3.128398 3.131177 0.000000 19 H 2.409568 3.578792 4.329958 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 2.912598 -0.871012 0.141827 2 6 0 1.682912 -1.436982 -0.188390 3 6 0 0.538123 -0.631658 -0.335088 4 6 0 0.642276 0.755866 -0.144794 5 6 0 1.886152 1.316441 0.195397 6 6 0 3.015462 0.512190 0.335048 7 1 0 -0.782261 -2.339336 -0.393351 8 1 0 3.792096 -1.502990 0.253098 9 1 0 1.606241 -2.513242 -0.333469 10 6 0 -0.752222 -1.278356 -0.702452 11 6 0 -0.516267 1.705587 -0.270973 12 1 0 1.969025 2.391335 0.354112 13 1 0 3.973685 0.956112 0.597851 14 1 0 -0.368519 2.421809 -1.108427 15 8 0 -1.770587 1.109735 -0.597687 16 16 0 -2.173182 -0.391685 0.030340 17 8 0 -2.020513 -0.431947 1.483859 18 1 0 -0.663322 2.271354 0.674871 19 1 0 -0.881437 -1.272843 -1.802955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821359 0.7561030 0.6347095 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8681051266 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000949 0.000909 0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777923370969E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.000114152 0.000213429 -0.000174099 2 6 -0.000183173 -0.000351376 0.000161073 3 6 0.000732331 -0.000683350 0.000560123 4 6 -0.000921958 0.000628243 0.000426748 5 6 -0.000105713 0.000103069 -0.000059773 6 6 -0.000173850 -0.000361769 -0.000014191 7 1 0.000032326 -0.000104932 -0.000172932 8 1 -0.000014149 -0.000036247 0.000006000 9 1 -0.000023814 -0.000089207 -0.000086069 10 6 -0.000163396 -0.000510364 -0.000619100 11 6 -0.000376204 0.000755079 -0.001043463 12 1 -0.000023972 0.000042282 0.000024542 13 1 -0.000013982 0.000038957 0.000031922 14 1 -0.000242855 -0.000153536 0.000000437 15 8 0.001142661 0.002959539 -0.000399516 16 16 0.000028789 -0.003188538 0.001152148 17 8 0.000063998 0.000625588 -0.000074503 18 1 0.000219909 -0.000018029 0.000058022 19 1 0.000137205 0.000131160 0.000222632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188538 RMS 0.000701863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628718 RMS 0.000419142 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6067D-01 4.1786D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06309 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21148 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31928 0.32501 0.32653 Eigenvalues --- 0.33169 0.33298 0.33801 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37180 0.39712 0.41563 Eigenvalues --- 0.42613 0.44730 0.45814 0.46176 0.54873 Eigenvalues --- 0.91975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56739992D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98050 -0.98050 Iteration 1 RMS(Cart)= 0.03859082 RMS(Int)= 0.00097392 Iteration 2 RMS(Cart)= 0.00116890 RMS(Int)= 0.00030927 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00030927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00043 2.64597 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00239 0.00010 2.65399 R7 2.81446 -0.00014 -0.00589 0.00398 -0.00175 2.81272 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65789 R9 2.84095 0.00128 0.00350 0.00078 0.00396 2.84491 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08909 0.00011 -0.00062 0.00146 0.00084 2.08993 R14 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R15 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R16 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R17 2.69583 0.00131 0.00268 0.00099 0.00350 2.69933 R18 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R19 3.16819 0.00263 0.00689 0.00767 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00105 2.08288 A8 2.07372 -0.00019 -0.00428 -0.00148 -0.00516 2.06857 A9 2.12549 0.00034 0.00384 0.00300 0.00615 2.13163 A10 2.08549 -0.00025 -0.00117 0.00064 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00139 0.00379 2.16370 A12 2.03775 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A20 1.94328 0.00000 0.00395 0.00702 0.01058 1.95386 A21 1.92180 0.00011 -0.00136 -0.00054 -0.00176 1.92004 A22 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A23 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A24 1.88078 -0.00022 -0.00210 -0.00346 -0.00558 1.87519 A25 1.94740 -0.00012 -0.00073 -0.00009 -0.00035 1.94706 A26 2.01855 -0.00016 -0.00427 -0.00051 -0.00635 2.01220 A27 1.93047 0.00011 0.00138 -0.00248 -0.00087 1.92960 A28 1.78585 -0.00002 -0.00266 0.00131 -0.00095 1.78490 A29 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A30 1.86613 0.00013 0.00465 0.00069 0.00591 1.87204 A31 2.09371 -0.00079 -0.00886 -0.00627 -0.01617 2.07754 A32 1.66850 0.00082 0.00402 0.00525 0.00858 1.67708 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95195 -0.00077 -0.00429 -0.01033 -0.01443 1.93753 D1 0.00355 0.00003 -0.00249 -0.00168 -0.00415 -0.00059 D2 -3.13692 0.00010 -0.00154 0.00077 -0.00075 -3.13767 D3 3.14142 0.00000 -0.00129 -0.00039 -0.00168 3.13974 D4 0.00095 0.00007 -0.00035 0.00206 0.00172 0.00267 D5 -0.00042 0.00001 0.00123 0.00375 0.00498 0.00456 D6 3.13631 -0.00001 0.00089 0.00353 0.00441 3.14072 D7 -3.13829 0.00004 0.00003 0.00246 0.00251 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 -0.00057 -0.00003 0.00059 -0.00302 -0.00246 -0.00302 D10 3.13081 0.00016 -0.00280 -0.00455 -0.00729 3.12352 D11 3.13990 -0.00010 -0.00035 -0.00546 -0.00585 3.13405 D12 -0.01191 0.00009 -0.00374 -0.00700 -0.01068 -0.02259 D13 -0.00547 -0.00001 0.00253 0.00559 0.00814 0.00266 D14 -3.13696 0.00025 0.02077 0.01048 0.03143 -3.10553 D15 -3.13654 -0.00020 0.00605 0.00720 0.01322 -3.12332 D16 0.01516 0.00006 0.02429 0.01209 0.03651 0.05167 D17 0.44247 0.00006 0.01128 0.02158 0.03295 0.47542 D18 2.58424 0.00012 0.01244 0.02207 0.03472 2.61895 D19 -1.61396 -0.00008 0.01146 0.02190 0.03336 -1.58060 D20 -2.70959 0.00026 0.00779 0.01998 0.02793 -2.68166 D21 -0.56782 0.00032 0.00895 0.02047 0.02970 -0.53813 D22 1.51717 0.00012 0.00797 0.02030 0.02834 1.54551 D23 0.00867 0.00005 -0.00380 -0.00357 -0.00738 0.00129 D24 -3.13050 0.00004 0.00249 -0.00483 -0.00235 -3.13285 D25 3.14085 -0.00019 -0.02082 -0.00810 -0.02892 3.11193 D26 0.00168 -0.00020 -0.01453 -0.00936 -0.02389 -0.02222 D27 -2.02599 -0.00035 -0.04553 -0.04525 -0.09074 -2.11673 D28 0.00545 -0.00057 -0.05247 -0.04395 -0.09651 -0.09106 D29 2.12962 -0.00042 -0.04831 -0.04538 -0.09402 2.03561 D30 1.12545 -0.00010 -0.02775 -0.04050 -0.06809 1.05736 D31 -3.12629 -0.00032 -0.03468 -0.03921 -0.07386 3.08303 D32 -1.00212 -0.00017 -0.03053 -0.04063 -0.07137 -1.07349 D33 -0.00572 -0.00005 0.00192 -0.00112 0.00079 -0.00493 D34 3.14075 -0.00003 0.00226 -0.00090 0.00135 -3.14108 D35 3.13346 -0.00005 -0.00436 0.00014 -0.00423 3.12923 D36 -0.00326 -0.00003 -0.00402 0.00036 -0.00367 -0.00693 D37 0.94894 -0.00023 -0.01355 -0.02197 -0.03557 0.91337 D38 -1.05929 0.00023 -0.01082 -0.01315 -0.02396 -1.08325 D39 3.11449 -0.00023 -0.01422 -0.01947 -0.03370 3.08079 D40 1.10626 0.00023 -0.01149 -0.01064 -0.02209 1.08417 D41 -1.16028 -0.00023 -0.01292 -0.02333 -0.03618 -1.19646 D42 3.11467 0.00024 -0.01019 -0.01450 -0.02457 3.09011 D43 0.63584 -0.00027 0.04188 0.03610 0.07754 0.71337 D44 2.75643 -0.00051 0.03672 0.03663 0.07299 2.82942 D45 -1.52241 -0.00041 0.03936 0.03914 0.07844 -1.44397 D46 -1.03831 0.00032 -0.01148 -0.00568 -0.01674 -1.05505 D47 0.90969 0.00071 -0.00934 -0.00489 -0.01420 0.89549 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179718 0.001800 NO RMS Displacement 0.038504 0.001200 NO Predicted change in Energy=-1.000223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864463 -1.039318 0.144027 2 6 0 -1.609642 -1.398357 0.632262 3 6 0 -0.528690 -0.497296 0.571012 4 6 0 -0.723690 0.774087 0.007109 5 6 0 -1.994112 1.126193 -0.483077 6 6 0 -3.059215 0.229984 -0.414065 7 1 0 0.905455 -2.022053 1.092274 8 1 0 -3.692362 -1.744644 0.195054 9 1 0 -1.462270 -2.387954 1.062019 10 6 0 0.784125 -0.923369 1.128142 11 6 0 0.366508 1.800076 -0.151749 12 1 0 -2.147196 2.108880 -0.928787 13 1 0 -4.037736 0.513283 -0.797027 14 1 0 0.120676 2.743585 0.382840 15 8 0 1.626063 1.445854 0.421345 16 16 0 2.182486 -0.135501 0.258458 17 8 0 2.139820 -0.565066 -1.138692 18 1 0 0.543385 2.018669 -1.228068 19 1 0 0.853700 -0.636729 2.197675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435558 1.408588 0.000000 4 C 2.808931 2.428012 1.404431 0.000000 5 C 2.416652 2.786603 2.427815 1.406497 0.000000 6 C 1.400186 2.418173 2.811205 2.434772 1.393700 7 H 4.009641 2.631790 2.157166 3.413223 4.560775 8 H 1.088809 2.156105 3.421410 3.897736 3.403766 9 H 2.151203 1.088904 2.165005 3.414211 3.875488 10 C 3.780757 2.490307 1.488427 2.532109 3.809900 11 C 4.311475 3.840549 2.569374 1.505464 2.477181 12 H 3.402433 3.876409 3.414837 2.164242 1.089846 13 H 2.161648 3.404831 3.899514 3.420169 2.156530 14 H 4.824773 4.495763 3.310648 2.175557 2.799660 15 O 5.139826 4.313213 2.905373 2.478749 3.745107 16 S 5.128516 4.014320 2.753009 3.055549 4.425575 17 O 5.187787 4.229553 3.169957 3.362421 4.514375 18 H 4.779891 4.446619 3.273548 2.163360 2.791132 19 H 4.266648 3.016397 2.139270 3.045840 4.290030 6 7 8 9 10 6 C 0.000000 7 H 4.802014 0.000000 8 H 2.161263 4.692747 0.000000 9 H 3.403330 2.396022 2.477657 0.000000 10 C 4.298824 1.105944 4.645867 2.682475 0.000000 11 C 3.777510 4.055456 5.399976 4.728346 3.038039 12 H 2.151039 5.519779 4.301186 4.965274 4.692348 13 H 1.088311 5.867923 2.490329 4.301889 5.387076 14 H 4.130975 4.881646 5.892259 5.412919 3.800288 15 O 4.912034 3.604968 6.206136 4.964509 2.611827 16 S 5.297291 2.425929 6.091567 4.359300 1.825513 17 O 5.309158 2.936610 6.097920 4.597946 2.665488 18 H 4.103745 4.673597 5.842033 5.355882 3.776939 19 H 4.783648 1.773052 5.089661 3.117727 1.109461 11 12 13 14 15 11 C 0.000000 12 H 2.649123 0.000000 13 H 4.633529 2.477385 0.000000 14 H 1.111947 2.695636 4.864023 0.000000 15 O 1.428421 4.062011 5.867941 1.987908 0.000000 16 S 2.685611 5.019256 6.342407 3.543398 1.684287 17 O 3.116503 5.056931 6.280269 4.164033 2.596432 18 H 1.112444 2.708677 4.841349 1.816373 2.054476 19 H 3.419820 5.130156 5.849523 3.906081 2.844124 16 17 18 19 16 S 0.000000 17 O 1.462318 0.000000 18 H 3.088181 3.038466 0.000000 19 H 2.403635 3.576393 4.345474 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 2.923337 -0.870084 0.146208 2 6 0 1.690464 -1.440540 -0.164376 3 6 0 0.542691 -0.637543 -0.312472 4 6 0 0.648274 0.752289 -0.140298 5 6 0 1.897292 1.317769 0.173423 6 6 0 3.028709 0.516083 0.313414 7 1 0 -0.776573 -2.344262 -0.317136 8 1 0 3.803535 -1.500807 0.259990 9 1 0 1.612883 -2.519410 -0.289806 10 6 0 -0.744183 -1.295797 -0.667541 11 6 0 -0.516479 1.701902 -0.229782 12 1 0 1.981478 2.394985 0.315838 13 1 0 3.989900 0.964737 0.556810 14 1 0 -0.358907 2.468475 -1.019696 15 8 0 -1.756373 1.111507 -0.622827 16 16 0 -2.180950 -0.392587 0.005074 17 8 0 -2.072540 -0.401571 1.463340 18 1 0 -0.685855 2.205541 0.747556 19 1 0 -0.860590 -1.331840 -1.770290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973115 0.7513072 0.6292368 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6235526449 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003379 0.002079 0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168192540E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.000114327 0.000131749 0.000216530 2 6 0.000062337 0.000122839 -0.000052678 3 6 -0.000661657 -0.000546124 0.000397734 4 6 -0.000340942 0.000735361 -0.000932418 5 6 -0.000128579 -0.000191990 -0.000224768 6 6 0.000085287 0.000065598 0.000045776 7 1 0.000046466 -0.000162720 -0.000024843 8 1 0.000047160 -0.000016291 -0.000038208 9 1 0.000005090 0.000102016 -0.000007900 10 6 0.000653953 0.000037140 -0.000026177 11 6 0.000257892 -0.000379820 0.000542881 12 1 -0.000062565 0.000014628 0.000139023 13 1 0.000019359 0.000022767 0.000035712 14 1 0.000106107 -0.000268757 -0.000239736 15 8 -0.000187873 0.001084188 -0.000812372 16 16 0.000122235 -0.000733778 0.000776193 17 8 -0.000005016 0.000307026 -0.000263835 18 1 0.000026083 -0.000130747 0.000509795 19 1 -0.000159663 -0.000193083 -0.000040710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084188 RMS 0.000358245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612545 RMS 0.000185729 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.3839D-01 8.2884D-01 Trust test= 1.24D+00 RLast= 2.76D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00684 0.01243 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05715 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14758 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19671 0.21355 0.22000 0.22727 0.23092 Eigenvalues --- 0.24524 0.24665 0.31762 0.32506 0.32751 Eigenvalues --- 0.33174 0.33444 0.34832 0.34886 0.34938 Eigenvalues --- 0.35006 0.35045 0.38010 0.41477 0.41537 Eigenvalues --- 0.42796 0.44537 0.45835 0.46286 0.55659 Eigenvalues --- 0.92016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.15990695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33932 -0.36232 0.02300 Iteration 1 RMS(Cart)= 0.03473784 RMS(Int)= 0.00084349 Iteration 2 RMS(Cart)= 0.00099178 RMS(Int)= 0.00026565 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00026565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00012 -0.00104 -0.00085 2.63250 R2 2.64597 0.00000 -0.00010 -0.00025 -0.00023 2.64574 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66185 -0.00035 0.00082 -0.00144 -0.00067 2.66118 R5 2.05773 -0.00010 0.00013 -0.00035 -0.00021 2.05752 R6 2.65399 0.00061 0.00008 -0.00081 -0.00092 2.65307 R7 2.81272 0.00060 -0.00045 0.00118 0.00088 2.81360 R8 2.65789 0.00002 0.00026 -0.00037 -0.00018 2.65771 R9 2.84491 -0.00001 0.00126 -0.00059 0.00044 2.84535 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.08993 0.00017 0.00030 0.00083 0.00113 2.09106 R14 3.44972 0.00004 -0.00166 -0.00138 -0.00284 3.44688 R15 2.09658 -0.00010 0.00087 0.00023 0.00110 2.09768 R16 2.10128 -0.00037 0.00008 -0.00051 -0.00043 2.10084 R17 2.69933 -0.00042 0.00112 -0.00289 -0.00193 2.69740 R18 2.10221 -0.00051 0.00029 -0.00055 -0.00026 2.10196 R19 3.18284 0.00049 0.00481 0.00240 0.00726 3.19010 R20 2.76338 0.00016 0.00015 0.00071 0.00086 2.76424 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00025 -0.00028 2.09570 A3 2.09458 -0.00004 0.00010 0.00004 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08288 -0.00006 -0.00036 -0.00036 -0.00069 2.08220 A8 2.06857 0.00009 -0.00165 -0.00192 -0.00304 2.06552 A9 2.13163 -0.00003 0.00200 0.00224 0.00367 2.13530 A10 2.08515 -0.00003 -0.00009 0.00059 0.00070 2.08585 A11 2.16370 -0.00033 0.00120 -0.00104 -0.00085 2.16285 A12 2.03388 0.00036 -0.00125 0.00047 -0.00005 2.03383 A13 2.10837 -0.00008 0.00036 -0.00046 -0.00028 2.10809 A14 2.08878 0.00007 -0.00023 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00014 0.00009 2.08610 A16 2.09021 0.00004 -0.00013 -0.00018 -0.00030 2.08992 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A18 2.09707 -0.00004 -0.00003 0.00005 0.00001 2.09708 A19 1.94873 0.00000 -0.00078 -0.00233 -0.00300 1.94573 A20 1.95386 0.00003 0.00350 0.00650 0.00960 1.96346 A21 1.92004 -0.00010 -0.00057 -0.00334 -0.00380 1.91625 A22 1.90632 0.00006 -0.00109 -0.00119 -0.00207 1.90425 A23 1.85568 -0.00004 0.00057 -0.00069 -0.00018 1.85551 A24 1.87519 0.00004 -0.00185 0.00079 -0.00102 1.87418 A25 1.94706 -0.00002 -0.00010 0.00305 0.00335 1.95040 A26 2.01220 0.00056 -0.00205 -0.00342 -0.00683 2.00537 A27 1.92960 -0.00013 -0.00033 -0.00237 -0.00247 1.92713 A28 1.78490 -0.00024 -0.00026 -0.00107 -0.00094 1.78397 A29 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 A30 1.87204 -0.00021 0.00190 0.00430 0.00665 1.87869 A31 2.07754 -0.00015 -0.00528 -0.01063 -0.01688 2.06066 A32 1.67708 0.00016 0.00282 -0.00081 0.00137 1.67845 A33 1.88183 0.00014 0.00071 0.00070 0.00133 1.88317 A34 1.93753 -0.00040 -0.00480 -0.00602 -0.01065 1.92687 D1 -0.00059 0.00007 -0.00135 0.00083 -0.00050 -0.00110 D2 -3.13767 0.00001 -0.00022 -0.00066 -0.00087 -3.13854 D3 3.13974 0.00003 -0.00054 0.00013 -0.00040 3.13934 D4 0.00267 -0.00003 0.00059 -0.00136 -0.00077 0.00190 D5 0.00456 0.00000 0.00166 -0.00009 0.00158 0.00614 D6 3.14072 0.00001 0.00148 0.00120 0.00266 -3.13980 D7 -3.13578 0.00004 0.00085 0.00061 0.00148 -3.13430 D8 0.00038 0.00005 0.00067 0.00190 0.00256 0.00295 D9 -0.00302 -0.00007 -0.00085 -0.00144 -0.00231 -0.00533 D10 3.12352 -0.00003 -0.00241 -0.00409 -0.00647 3.11705 D11 3.13405 -0.00001 -0.00198 0.00005 -0.00194 3.13211 D12 -0.02259 0.00003 -0.00354 -0.00260 -0.00611 -0.02870 D13 0.00266 0.00001 0.00270 0.00130 0.00402 0.00668 D14 -3.10553 -0.00006 0.01018 0.00052 0.01076 -3.09477 D15 -3.12332 -0.00004 0.00434 0.00409 0.00842 -3.11490 D16 0.05167 -0.00010 0.01182 0.00331 0.01517 0.06684 D17 0.47542 0.00006 0.01092 0.02786 0.03886 0.51427 D18 2.61895 0.00017 0.01149 0.02935 0.04097 2.65993 D19 -1.58060 0.00018 0.01105 0.03231 0.04334 -1.53726 D20 -2.68166 0.00010 0.00930 0.02511 0.03451 -2.64715 D21 -0.53813 0.00021 0.00987 0.02660 0.03663 -0.50150 D22 1.54551 0.00022 0.00943 0.02955 0.03900 1.58450 D23 0.00129 0.00006 -0.00241 -0.00059 -0.00299 -0.00170 D24 -3.13285 -0.00008 -0.00085 -0.00337 -0.00422 -3.13707 D25 3.11193 0.00011 -0.00933 0.00011 -0.00927 3.10266 D26 -0.02222 -0.00003 -0.00777 -0.00268 -0.01049 -0.03271 D27 -2.11673 -0.00012 -0.02972 -0.04375 -0.07338 -2.19012 D28 -0.09106 -0.00007 -0.03152 -0.04524 -0.07678 -0.16784 D29 2.03561 -0.00003 -0.03077 -0.04391 -0.07490 1.96070 D30 1.05736 -0.00018 -0.02246 -0.04452 -0.06683 0.99052 D31 3.08303 -0.00013 -0.02425 -0.04600 -0.07023 3.01280 D32 -1.07349 -0.00009 -0.02350 -0.04467 -0.06836 -1.14184 D33 -0.00493 -0.00006 0.00022 -0.00003 0.00018 -0.00475 D34 -3.14108 -0.00007 0.00041 -0.00132 -0.00091 3.14119 D35 3.12923 0.00008 -0.00133 0.00276 0.00140 3.13063 D36 -0.00693 0.00007 -0.00115 0.00147 0.00031 -0.00662 D37 0.91337 -0.00021 -0.01175 -0.01763 -0.02946 0.88391 D38 -1.08325 0.00012 -0.00788 -0.01097 -0.01882 -1.10207 D39 3.08079 -0.00014 -0.01110 -0.01697 -0.02813 3.05266 D40 1.08417 0.00019 -0.00723 -0.01031 -0.01749 1.06668 D41 -1.19646 -0.00014 -0.01197 -0.01797 -0.02992 -1.22638 D42 3.09011 0.00020 -0.00810 -0.01131 -0.01929 3.07082 D43 0.71337 -0.00010 0.02533 0.05092 0.07594 0.78931 D44 2.82942 0.00001 0.02391 0.05209 0.07573 2.90516 D45 -1.44397 -0.00016 0.02569 0.05302 0.07872 -1.36525 D46 -1.05505 0.00024 -0.00541 -0.01996 -0.02490 -1.07995 D47 0.89549 0.00035 -0.00460 -0.02117 -0.02565 0.86984 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.153646 0.001800 NO RMS Displacement 0.034724 0.001200 NO Predicted change in Energy=-2.729087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869956 -1.034781 0.153616 2 6 0 -1.612401 -1.398719 0.629764 3 6 0 -0.529660 -0.500750 0.563090 4 6 0 -0.725806 0.771709 0.003243 5 6 0 -1.999619 1.130134 -0.473090 6 6 0 -3.066507 0.237180 -0.397441 7 1 0 0.911898 -2.030291 1.043032 8 1 0 -3.698848 -1.738489 0.208708 9 1 0 -1.464226 -2.390131 1.054749 10 6 0 0.782954 -0.933750 1.116581 11 6 0 0.369190 1.790060 -0.173000 12 1 0 -2.154152 2.115583 -0.912095 13 1 0 -4.047964 0.525389 -0.768821 14 1 0 0.108921 2.761140 0.301534 15 8 0 1.602858 1.462712 0.466048 16 16 0 2.190735 -0.110926 0.299196 17 8 0 2.188886 -0.509406 -1.108256 18 1 0 0.580973 1.949073 -1.253320 19 1 0 0.835567 -0.685412 2.197211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393059 0.000000 3 C 2.435127 1.408233 0.000000 4 C 2.807739 2.426796 1.403942 0.000000 5 C 2.416010 2.785915 2.427804 1.406400 0.000000 6 C 1.400065 2.417796 2.811183 2.434163 1.393319 7 H 4.010551 2.634722 2.155906 3.407996 4.556736 8 H 1.088716 2.155457 3.420722 3.896446 3.403120 9 H 2.150603 1.088791 2.164463 3.412940 3.874687 10 C 3.779056 2.488155 1.488892 2.534654 3.811743 11 C 4.310274 3.839198 2.568573 1.505694 2.477259 12 H 3.401898 3.875712 3.414725 2.164259 1.089824 13 H 2.161648 3.404438 3.899411 3.419575 2.156129 14 H 4.827484 4.513879 3.334085 2.177976 2.775998 15 O 5.132363 4.307259 2.900385 2.472721 3.737704 16 S 5.146387 4.028838 2.760825 3.061511 4.437987 17 O 5.240250 4.273333 3.191232 3.372256 4.542587 18 H 4.774072 4.423190 3.245687 2.161668 2.817601 19 H 4.246086 2.993033 2.137358 3.061794 4.297092 6 7 8 9 10 6 C 0.000000 7 H 4.800426 0.000000 8 H 2.161144 4.694702 0.000000 9 H 3.402781 2.403245 2.476683 0.000000 10 C 4.299033 1.106543 4.643102 2.678560 0.000000 11 C 3.777011 4.045781 5.398638 4.726814 3.041934 12 H 2.150734 5.514658 4.300716 4.964467 4.694737 13 H 1.088231 5.866391 2.490499 4.301321 5.387170 14 H 4.116099 4.914509 5.895285 5.438539 3.843284 15 O 4.904131 3.607132 6.198548 4.959634 2.615046 16 S 5.314610 2.423361 6.111002 4.373143 1.824008 17 O 5.355539 2.927768 6.157146 4.643376 2.665823 18 H 4.119128 4.606309 5.835453 5.323412 3.737365 19 H 4.775937 1.773881 5.062020 3.082261 1.110046 11 12 13 14 15 11 C 0.000000 12 H 2.649431 0.000000 13 H 4.633103 2.477049 0.000000 14 H 1.111719 2.647856 4.839828 0.000000 15 O 1.427402 4.054707 5.859630 1.986159 0.000000 16 S 2.674836 5.030171 6.361362 3.547213 1.688128 17 O 3.077911 5.078487 6.331217 4.124346 2.590581 18 H 1.112308 2.761353 4.867102 1.816550 2.058402 19 H 3.458810 5.143130 5.840570 4.000040 2.863581 16 17 18 19 16 S 0.000000 17 O 1.462775 0.000000 18 H 3.040598 2.941181 0.000000 19 H 2.401869 3.576110 4.348735 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 2.934214 -0.864879 0.144360 2 6 0 1.699598 -1.441925 -0.144353 3 6 0 0.547820 -0.644373 -0.287316 4 6 0 0.651463 0.746802 -0.129380 5 6 0 1.902739 1.319820 0.160310 6 6 0 3.038077 0.523283 0.294016 7 1 0 -0.773007 -2.347454 -0.233809 8 1 0 3.817210 -1.492142 0.254635 9 1 0 1.623764 -2.522224 -0.256917 10 6 0 -0.737868 -1.313847 -0.627330 11 6 0 -0.519753 1.690266 -0.201780 12 1 0 1.985764 2.398985 0.287691 13 1 0 4.001277 0.977551 0.517917 14 1 0 -0.353603 2.496641 -0.948822 15 8 0 -1.737797 1.102280 -0.657979 16 16 0 -2.187950 -0.392274 -0.014979 17 8 0 -2.116823 -0.361222 1.445735 18 1 0 -0.716311 2.142029 0.795468 19 1 0 -0.838673 -1.396334 -1.729708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168626 0.7473289 0.6255761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5789285977 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004943 0.001888 0.000169 Ang= 0.61 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) = -0.779491085271E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000274710 0.000030018 0.000073281 2 6 0.000025241 -0.000272991 0.000171261 3 6 -0.000172013 -0.000433545 0.000419087 4 6 -0.000385642 0.001100511 -0.001188907 5 6 -0.000027769 0.000013852 -0.000218273 6 6 -0.000225099 0.000019402 0.000049823 7 1 0.000047996 -0.000091467 -0.000013497 8 1 -0.000038308 -0.000036487 -0.000031400 9 1 -0.000013435 0.000004308 0.000056866 10 6 0.000659470 -0.000204790 0.000149632 11 6 -0.000098368 -0.000064951 0.000735291 12 1 -0.000020648 0.000011594 0.000073124 13 1 -0.000035708 -0.000004195 -0.000010927 14 1 0.000047813 -0.000247550 -0.000246163 15 8 0.000410653 0.000383225 -0.000800992 16 16 0.000162035 -0.000159428 0.000950899 17 8 0.000016511 0.000131884 -0.000354415 18 1 0.000020374 0.000056201 0.000336290 19 1 -0.000098392 -0.000235591 -0.000150981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188907 RMS 0.000348408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092779 RMS 0.000206020 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.23D-05 DEPred=-2.73D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 7.3728D-01 7.5979D-01 Trust test= 1.18D+00 RLast= 2.53D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00277 0.01267 0.01616 0.01746 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02138 Eigenvalues --- 0.02569 0.04118 0.05205 0.05965 0.06788 Eigenvalues --- 0.07141 0.10134 0.10864 0.12079 0.12281 Eigenvalues --- 0.14663 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19489 0.21388 0.22000 0.22749 0.23113 Eigenvalues --- 0.24288 0.24684 0.31303 0.32535 0.32771 Eigenvalues --- 0.33194 0.33635 0.34832 0.34916 0.34975 Eigenvalues --- 0.35007 0.35096 0.38120 0.40835 0.41602 Eigenvalues --- 0.42750 0.44344 0.45836 0.46366 0.57372 Eigenvalues --- 0.92129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.29200587D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60386 1.06596 -0.92518 0.25536 Iteration 1 RMS(Cart)= 0.01397782 RMS(Int)= 0.00027608 Iteration 2 RMS(Cart)= 0.00013517 RMS(Int)= 0.00025075 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00090 -0.00130 -0.00033 2.63217 R2 2.64574 0.00021 0.00032 -0.00132 -0.00088 2.64486 R3 2.05738 0.00005 0.00024 -0.00025 -0.00001 2.05736 R4 2.66118 0.00032 0.00205 -0.00249 -0.00049 2.66069 R5 2.05752 0.00002 0.00037 -0.00051 -0.00015 2.05737 R6 2.65307 0.00109 0.00096 0.00014 0.00089 2.65396 R7 2.81360 0.00082 0.00002 -0.00118 -0.00106 2.81253 R8 2.65771 0.00022 0.00076 -0.00090 -0.00021 2.65750 R9 2.84535 0.00016 0.00157 -0.00015 0.00123 2.84658 R10 2.63299 0.00030 0.00078 -0.00088 -0.00005 2.63294 R11 2.05947 -0.00002 0.00024 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R13 2.09106 0.00010 0.00028 0.00084 0.00112 2.09218 R14 3.44688 0.00016 -0.00166 -0.00188 -0.00337 3.44351 R15 2.09768 -0.00020 0.00114 -0.00026 0.00089 2.09857 R16 2.10084 -0.00033 0.00030 -0.00092 -0.00062 2.10023 R17 2.69740 0.00018 0.00241 -0.00123 0.00106 2.69846 R18 2.10196 -0.00031 0.00021 -0.00100 -0.00079 2.10117 R19 3.19010 0.00017 0.00515 0.00099 0.00621 3.19631 R20 2.76424 0.00031 -0.00013 -0.00002 -0.00015 2.76409 A1 2.09279 0.00009 -0.00014 0.00024 0.00013 2.09292 A2 2.09570 -0.00003 0.00003 -0.00042 -0.00041 2.09529 A3 2.09469 -0.00006 0.00011 0.00019 0.00028 2.09497 A4 2.10750 -0.00002 0.00035 0.00011 0.00032 2.10782 A5 2.08766 0.00001 -0.00058 0.00015 -0.00036 2.08730 A6 2.08802 0.00001 0.00022 -0.00025 0.00004 2.08806 A7 2.08220 -0.00010 -0.00054 0.00022 -0.00026 2.08193 A8 2.06552 0.00007 -0.00113 -0.00150 -0.00209 2.06343 A9 2.13530 0.00003 0.00167 0.00127 0.00232 2.13762 A10 2.08585 -0.00007 -0.00020 -0.00042 -0.00044 2.08541 A11 2.16285 -0.00045 0.00191 -0.00026 0.00070 2.16355 A12 2.03383 0.00053 -0.00190 0.00097 -0.00023 2.03360 A13 2.10809 0.00002 0.00063 -0.00009 0.00036 2.10844 A14 2.08898 0.00000 -0.00034 0.00030 0.00006 2.08904 A15 2.08610 -0.00001 -0.00031 -0.00019 -0.00040 2.08569 A16 2.08992 0.00009 -0.00010 -0.00005 -0.00013 2.08979 A17 2.09618 -0.00006 0.00023 0.00018 0.00040 2.09658 A18 2.09708 -0.00003 -0.00014 -0.00012 -0.00027 2.09681 A19 1.94573 0.00004 0.00025 -0.00285 -0.00246 1.94327 A20 1.96346 0.00007 0.00226 0.00531 0.00710 1.97056 A21 1.91625 -0.00010 0.00068 -0.00213 -0.00133 1.91492 A22 1.90425 0.00004 -0.00137 -0.00198 -0.00312 1.90112 A23 1.85551 -0.00006 0.00078 -0.00077 -0.00006 1.85545 A24 1.87418 0.00000 -0.00279 0.00227 -0.00048 1.87370 A25 1.95040 -0.00002 -0.00137 -0.00141 -0.00240 1.94800 A26 2.00537 0.00043 -0.00043 0.00578 0.00414 2.00951 A27 1.92713 -0.00006 0.00003 -0.00037 -0.00016 1.92697 A28 1.78397 -0.00008 0.00043 -0.00040 0.00037 1.78434 A29 1.91163 -0.00006 0.00140 -0.00041 0.00091 1.91254 A30 1.87869 -0.00022 0.00011 -0.00341 -0.00289 1.87580 A31 2.06066 0.00014 -0.00183 0.00332 0.00062 2.06128 A32 1.67845 0.00014 0.00415 0.00762 0.01112 1.68957 A33 1.88317 0.00004 0.00061 0.00095 0.00158 1.88474 A34 1.92687 -0.00030 -0.00433 -0.00709 -0.01126 1.91561 D1 -0.00110 0.00005 -0.00193 0.00297 0.00105 -0.00005 D2 -3.13854 -0.00002 0.00024 0.00098 0.00122 -3.13732 D3 3.13934 0.00002 -0.00063 0.00157 0.00096 3.14029 D4 0.00190 -0.00004 0.00155 -0.00042 0.00113 0.00302 D5 0.00614 -0.00001 0.00239 -0.00148 0.00091 0.00705 D6 -3.13980 -0.00001 0.00167 0.00025 0.00190 -3.13790 D7 -3.13430 0.00002 0.00109 -0.00009 0.00101 -3.13329 D8 0.00295 0.00002 0.00036 0.00164 0.00200 0.00495 D9 -0.00533 -0.00004 -0.00088 -0.00190 -0.00281 -0.00814 D10 3.11705 -0.00005 -0.00159 -0.00293 -0.00450 3.11255 D11 3.13211 0.00003 -0.00306 0.00009 -0.00298 3.12913 D12 -0.02870 0.00002 -0.00376 -0.00094 -0.00467 -0.03337 D13 0.00668 -0.00001 0.00320 -0.00063 0.00259 0.00927 D14 -3.09477 -0.00011 0.01138 -0.00974 0.00171 -3.09305 D15 -3.11490 -0.00001 0.00394 0.00048 0.00441 -3.11049 D16 0.06684 -0.00010 0.01212 -0.00863 0.00353 0.07037 D17 0.51427 0.00007 0.00374 0.01616 0.01998 0.53426 D18 2.65993 0.00020 0.00378 0.01534 0.01928 2.67920 D19 -1.53726 0.00018 0.00219 0.02020 0.02238 -1.51488 D20 -2.64715 0.00006 0.00301 0.01508 0.01820 -2.62895 D21 -0.50150 0.00019 0.00305 0.01426 0.01749 -0.48400 D22 1.58450 0.00016 0.00146 0.01912 0.02060 1.60510 D23 -0.00170 0.00006 -0.00276 0.00210 -0.00066 -0.00236 D24 -3.13707 -0.00004 -0.00055 -0.00180 -0.00233 -3.13940 D25 3.10266 0.00012 -0.01028 0.01053 0.00017 3.10283 D26 -0.03271 0.00002 -0.00807 0.00663 -0.00150 -0.03420 D27 -2.19012 -0.00008 -0.01985 0.00455 -0.01523 -2.20534 D28 -0.16784 0.00008 -0.02056 0.00689 -0.01369 -0.18153 D29 1.96070 0.00006 -0.02072 0.00631 -0.01462 1.94608 D30 0.99052 -0.00016 -0.01191 -0.00428 -0.01607 0.97445 D31 3.01280 0.00000 -0.01262 -0.00194 -0.01453 2.99827 D32 -1.14184 -0.00002 -0.01278 -0.00252 -0.01546 -1.15731 D33 -0.00475 -0.00005 -0.00004 -0.00105 -0.00111 -0.00586 D34 3.14119 -0.00004 0.00068 -0.00278 -0.00210 3.13909 D35 3.13063 0.00006 -0.00225 0.00284 0.00056 3.13119 D36 -0.00662 0.00006 -0.00153 0.00112 -0.00043 -0.00705 D37 0.88391 -0.00026 -0.00863 -0.01648 -0.02519 0.85872 D38 -1.10207 0.00001 -0.00577 -0.01211 -0.01787 -1.11994 D39 3.05266 -0.00012 -0.00773 -0.01790 -0.02569 3.02697 D40 1.06668 0.00014 -0.00487 -0.01352 -0.01838 1.04830 D41 -1.22638 -0.00017 -0.00901 -0.01861 -0.02758 -1.25397 D42 3.07082 0.00009 -0.00616 -0.01423 -0.02027 3.05055 D43 0.78931 -0.00016 0.01095 -0.01497 -0.00434 0.78497 D44 2.90516 -0.00001 0.00933 -0.01388 -0.00482 2.90034 D45 -1.36525 -0.00021 0.01110 -0.01585 -0.00476 -1.37001 D46 -1.07995 0.00026 0.00164 0.01991 0.02198 -1.05797 D47 0.86984 0.00028 0.00308 0.02246 0.02557 0.89541 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.067328 0.001800 NO RMS Displacement 0.013964 0.001200 NO Predicted change in Energy=-4.077948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872876 -1.032459 0.158720 2 6 0 -1.613724 -1.398457 0.628512 3 6 0 -0.530335 -0.501902 0.558847 4 6 0 -0.726889 0.770987 -0.001062 5 6 0 -2.002492 1.130974 -0.471055 6 6 0 -3.070440 0.239792 -0.390124 7 1 0 0.912828 -2.033372 1.019374 8 1 0 -3.702146 -1.735436 0.217233 9 1 0 -1.464981 -2.390864 1.050769 10 6 0 0.780906 -0.938006 1.111645 11 6 0 0.368747 1.788612 -0.182980 12 1 0 -2.158344 2.117115 -0.908047 13 1 0 -4.053539 0.530535 -0.755030 14 1 0 0.102650 2.763675 0.279229 15 8 0 1.602406 1.473848 0.463621 16 16 0 2.195919 -0.103744 0.322818 17 8 0 2.224514 -0.497369 -1.085627 18 1 0 0.586053 1.935392 -1.263503 19 1 0 0.824584 -0.708996 2.197411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.434973 1.407976 0.000000 4 C 2.807705 2.426794 1.404415 0.000000 5 C 2.415497 2.785356 2.427804 1.406288 0.000000 6 C 1.399601 2.417333 2.811190 2.434290 1.393293 7 H 4.009253 2.634266 2.154113 3.405054 4.553411 8 H 1.088710 2.155043 3.420335 3.896404 3.402773 9 H 2.150160 1.088714 2.164192 3.412980 3.874043 10 C 3.777183 2.485897 1.488329 2.536182 3.812206 11 C 4.310838 3.840068 2.570041 1.506344 2.477549 12 H 3.401230 3.875161 3.414886 2.164196 1.089829 13 H 2.161447 3.404099 3.899381 3.419486 2.155913 14 H 4.824822 4.515670 3.338091 2.176580 2.767718 15 O 5.138355 4.315185 2.908821 2.477006 3.739849 16 S 5.155785 4.035234 2.765266 3.068038 4.447630 17 O 5.274288 4.299106 3.208350 3.390544 4.571300 18 H 4.774416 4.419648 3.241556 2.161808 2.824116 19 H 4.234632 2.980294 2.136255 3.070945 4.300995 6 7 8 9 10 6 C 0.000000 7 H 4.797956 0.000000 8 H 2.160893 4.693632 0.000000 9 H 3.402062 2.404737 2.475738 0.000000 10 C 4.298299 1.107133 4.640433 2.675538 0.000000 11 C 3.777533 4.043420 5.399190 4.727866 3.046371 12 H 2.150466 5.511224 4.300201 4.963828 4.695967 13 H 1.088197 5.864037 2.490662 4.300711 5.386366 14 H 4.109321 4.920962 5.892564 5.442610 3.854269 15 O 4.907878 3.617316 6.204714 4.968863 2.629037 16 S 5.325489 2.419706 6.120517 4.377558 1.822225 17 O 5.391073 2.917337 6.193186 4.664964 2.665740 18 H 4.124050 4.590141 5.835770 5.317808 3.733057 19 H 4.771451 1.774692 5.046382 3.063588 1.110514 11 12 13 14 15 11 C 0.000000 12 H 2.649495 0.000000 13 H 4.633208 2.476372 0.000000 14 H 1.111392 2.634342 4.830167 0.000000 15 O 1.427965 4.054443 5.862138 1.986686 0.000000 16 S 2.678694 5.040520 6.373366 3.550460 1.691413 17 O 3.079668 5.106516 6.370230 4.123051 2.583193 18 H 1.111889 2.773281 4.874217 1.816523 2.056442 19 H 3.480244 5.150595 5.835189 4.032376 2.894105 16 17 18 19 16 S 0.000000 17 O 1.462695 0.000000 18 H 3.044036 2.938455 0.000000 19 H 2.400205 3.575322 4.362065 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 2.940020 -0.865170 0.142983 2 6 0 1.703693 -1.443060 -0.135698 3 6 0 0.551414 -0.646252 -0.276220 4 6 0 0.655860 0.745821 -0.122586 5 6 0 1.909082 1.319226 0.157213 6 6 0 3.045226 0.523105 0.286184 7 1 0 -0.770534 -2.345179 -0.196832 8 1 0 3.823278 -1.492539 0.250466 9 1 0 1.627129 -2.523856 -0.242069 10 6 0 -0.733171 -1.319160 -0.611119 11 6 0 -0.515720 1.690200 -0.190587 12 1 0 1.993647 2.398908 0.279130 13 1 0 4.010037 0.978492 0.500508 14 1 0 -0.344593 2.502199 -0.929887 15 8 0 -1.735690 1.110844 -0.654380 16 16 0 -2.191243 -0.393593 -0.029866 17 8 0 -2.148943 -0.355541 1.431722 18 1 0 -0.715397 2.132924 0.809624 19 1 0 -0.825027 -1.424152 -1.712836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236601 0.7443290 0.6220644 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3839231919 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000579 0.001151 0.000357 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779632124429E-01 A.U. after 16 cycles NFock= 15 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 -0.000495634 -0.000252009 0.000053582 2 6 0.000032634 -0.000433440 0.000230271 3 6 -0.000291243 0.000301133 -0.000004893 4 6 0.000304190 0.000827765 -0.000873900 5 6 0.000106260 0.000196380 -0.000178279 6 6 -0.000339314 0.000247596 -0.000024662 7 1 0.000071642 -0.000079067 0.000071996 8 1 -0.000089458 -0.000045952 -0.000034324 9 1 -0.000018593 -0.000047068 0.000142432 10 6 0.000847905 -0.000084890 0.000502488 11 6 0.000208630 -0.000573949 0.000794764 12 1 0.000011334 0.000021605 0.000012751 13 1 -0.000069315 -0.000024959 -0.000068253 14 1 0.000203343 -0.000065344 -0.000181422 15 8 -0.000321331 -0.001233969 0.000003056 16 16 0.000052901 0.001869335 0.000181640 17 8 -0.000000516 -0.000435001 -0.000435115 18 1 -0.000118344 0.000100393 0.000062719 19 1 -0.000095091 -0.000288557 -0.000254851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869335 RMS 0.000426593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198550 RMS 0.000257666 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.41D-05 DEPred=-4.08D-05 R= 3.46D-01 Trust test= 3.46D-01 RLast= 9.25D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00633 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04393 0.05732 0.06353 0.06818 Eigenvalues --- 0.07160 0.10179 0.10923 0.12084 0.12305 Eigenvalues --- 0.14962 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19563 0.21487 0.22001 0.22759 0.23037 Eigenvalues --- 0.24202 0.24677 0.32167 0.32590 0.32808 Eigenvalues --- 0.33195 0.33633 0.34861 0.34919 0.34998 Eigenvalues --- 0.35022 0.35890 0.38059 0.40419 0.41654 Eigenvalues --- 0.43851 0.45160 0.45844 0.46438 0.57532 Eigenvalues --- 0.92200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14760487D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80391 0.49791 -0.31898 -0.33264 0.34981 Iteration 1 RMS(Cart)= 0.00938091 RMS(Int)= 0.00014882 Iteration 2 RMS(Cart)= 0.00006051 RMS(Int)= 0.00014078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64486 0.00052 0.00082 -0.00004 0.00073 2.64560 R3 2.05736 0.00010 0.00001 0.00014 0.00016 2.05752 R4 2.66069 0.00066 0.00014 0.00067 0.00083 2.66152 R5 2.05737 0.00010 -0.00002 0.00018 0.00017 2.05754 R6 2.65396 0.00044 0.00027 0.00046 0.00083 2.65479 R7 2.81253 0.00105 0.00260 0.00017 0.00267 2.81520 R8 2.65750 0.00025 0.00028 -0.00015 0.00016 2.65766 R9 2.84658 -0.00051 -0.00142 0.00014 -0.00112 2.84546 R10 2.63294 0.00046 0.00001 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.09218 0.00008 0.00033 0.00003 0.00036 2.09254 R14 3.44351 0.00024 0.00072 -0.00009 0.00048 3.44399 R15 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R16 2.10023 -0.00018 -0.00006 -0.00034 -0.00040 2.09982 R17 2.69846 -0.00047 -0.00181 -0.00002 -0.00172 2.69674 R18 2.10117 -0.00007 -0.00072 0.00089 0.00018 2.10134 R19 3.19631 -0.00120 -0.00174 -0.00078 -0.00253 3.19378 R20 2.76409 0.00054 0.00014 0.00055 0.00069 2.76478 A1 2.09292 -0.00006 0.00019 -0.00026 -0.00009 2.09283 A2 2.09529 0.00007 -0.00012 0.00036 0.00025 2.09554 A3 2.09497 -0.00001 -0.00008 -0.00009 -0.00016 2.09481 A4 2.10782 -0.00007 -0.00015 0.00011 0.00001 2.10783 A5 2.08730 0.00003 0.00018 -0.00016 -0.00001 2.08729 A6 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A7 2.08193 -0.00003 -0.00029 0.00004 -0.00026 2.08167 A8 2.06343 0.00025 0.00111 -0.00129 -0.00042 2.06301 A9 2.13762 -0.00023 -0.00082 0.00123 0.00067 2.13829 A10 2.08541 0.00008 0.00072 -0.00027 0.00036 2.08577 A11 2.16355 -0.00038 -0.00179 -0.00067 -0.00184 2.16171 A12 2.03360 0.00030 0.00101 0.00097 0.00165 2.03526 A13 2.10844 0.00004 -0.00050 0.00036 -0.00006 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08569 0.00000 0.00014 0.00008 0.00017 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09658 -0.00005 0.00005 -0.00032 -0.00027 2.09631 A18 2.09681 0.00002 -0.00007 0.00027 0.00020 2.09702 A19 1.94327 0.00013 0.00061 -0.00144 -0.00084 1.94243 A20 1.97056 -0.00003 -0.00009 0.00271 0.00271 1.97327 A21 1.91492 -0.00010 -0.00037 -0.00094 -0.00136 1.91356 A22 1.90112 0.00001 -0.00004 -0.00035 -0.00048 1.90064 A23 1.85545 -0.00011 -0.00077 -0.00062 -0.00138 1.85407 A24 1.87370 0.00009 0.00063 0.00051 0.00118 1.87487 A25 1.94800 0.00002 0.00175 0.00005 0.00155 1.94955 A26 2.00951 0.00041 -0.00124 -0.00080 -0.00131 2.00820 A27 1.92697 -0.00006 -0.00119 0.00078 -0.00049 1.92648 A28 1.78434 -0.00014 0.00061 -0.00090 -0.00047 1.78386 A29 1.91254 -0.00010 -0.00066 -0.00123 -0.00184 1.91070 A30 1.87580 -0.00015 0.00082 0.00198 0.00253 1.87833 A31 2.06128 0.00041 -0.00178 -0.00119 -0.00247 2.05881 A32 1.68957 -0.00018 -0.00335 0.00142 -0.00163 1.68795 A33 1.88474 -0.00016 -0.00038 -0.00036 -0.00077 1.88397 A34 1.91561 0.00026 0.00077 -0.00014 0.00055 1.91616 D1 -0.00005 0.00000 0.00060 -0.00030 0.00029 0.00025 D2 -3.13732 -0.00006 0.00006 -0.00057 -0.00052 -3.13784 D3 3.14029 0.00000 0.00018 -0.00073 -0.00055 3.13974 D4 0.00302 -0.00007 -0.00036 -0.00100 -0.00137 0.00166 D5 0.00705 -0.00001 -0.00023 -0.00140 -0.00162 0.00543 D6 -3.13790 -0.00002 0.00004 -0.00160 -0.00156 -3.13946 D7 -3.13329 -0.00001 0.00019 -0.00097 -0.00078 -3.13407 D8 0.00495 -0.00002 0.00046 -0.00117 -0.00071 0.00423 D9 -0.00814 0.00001 -0.00031 0.00242 0.00212 -0.00602 D10 3.11255 -0.00006 0.00005 0.00127 0.00130 3.11384 D11 3.12913 0.00008 0.00022 0.00270 0.00294 3.13207 D12 -0.03337 0.00000 0.00059 0.00154 0.00211 -0.03126 D13 0.00927 -0.00002 -0.00034 -0.00284 -0.00318 0.00608 D14 -3.09305 -0.00015 -0.00504 -0.00388 -0.00900 -3.10205 D15 -3.11049 0.00005 -0.00071 -0.00160 -0.00230 -3.11280 D16 0.07037 -0.00008 -0.00541 -0.00264 -0.00812 0.06226 D17 0.53426 0.00005 0.00322 0.01290 0.01608 0.55034 D18 2.67920 0.00014 0.00355 0.01335 0.01681 2.69602 D19 -1.51488 0.00016 0.00403 0.01512 0.01914 -1.49574 D20 -2.62895 -0.00003 0.00359 0.01169 0.01521 -2.61374 D21 -0.48400 0.00006 0.00392 0.01214 0.01595 -0.46806 D22 1.60510 0.00009 0.00440 0.01391 0.01827 1.62337 D23 -0.00236 0.00001 0.00071 0.00118 0.00189 -0.00047 D24 -3.13940 -0.00002 -0.00166 0.00251 0.00084 -3.13855 D25 3.10283 0.00012 0.00509 0.00211 0.00721 3.11005 D26 -0.03420 0.00008 0.00272 0.00344 0.00617 -0.02804 D27 -2.20534 0.00009 -0.00136 -0.00759 -0.00896 -2.21430 D28 -0.18153 0.00020 -0.00011 -0.00925 -0.00933 -0.19087 D29 1.94608 0.00026 -0.00089 -0.00660 -0.00733 1.93875 D30 0.97445 -0.00004 -0.00595 -0.00857 -0.01459 0.95986 D31 2.99827 0.00007 -0.00471 -0.01024 -0.01497 2.98330 D32 -1.15731 0.00013 -0.00548 -0.00759 -0.01296 -1.17027 D33 -0.00586 0.00000 -0.00043 0.00095 0.00053 -0.00533 D34 3.13909 0.00001 -0.00069 0.00116 0.00047 3.13955 D35 3.13119 0.00004 0.00194 -0.00037 0.00157 3.13276 D36 -0.00705 0.00005 0.00168 -0.00017 0.00151 -0.00554 D37 0.85872 -0.00007 0.00149 -0.00971 -0.00820 0.85052 D38 -1.11994 -0.00023 0.00210 -0.01004 -0.00794 -1.12788 D39 3.02697 0.00009 0.00220 -0.00993 -0.00775 3.01922 D40 1.04830 -0.00008 0.00280 -0.01026 -0.00748 1.04082 D41 -1.25397 0.00002 0.00161 -0.01056 -0.00899 -1.26295 D42 3.05055 -0.00015 0.00221 -0.01089 -0.00872 3.04183 D43 0.78497 0.00019 0.00750 0.00994 0.01771 0.80269 D44 2.90034 0.00034 0.00945 0.00896 0.01860 2.91894 D45 -1.37001 0.00010 0.00930 0.00795 0.01731 -1.35270 D46 -1.05797 -0.00011 -0.00744 -0.00066 -0.00823 -1.06620 D47 0.89541 -0.00029 -0.00918 -0.00047 -0.00963 0.88577 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.035702 0.001800 NO RMS Displacement 0.009378 0.001200 NO Predicted change in Energy=-1.283735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876380 -1.030029 0.164921 2 6 0 -1.616110 -1.397134 0.632421 3 6 0 -0.530593 -0.503033 0.555822 4 6 0 -0.727062 0.769337 -0.006401 5 6 0 -2.003044 1.129975 -0.475125 6 6 0 -3.072666 0.240733 -0.388798 7 1 0 0.917560 -2.035584 1.000481 8 1 0 -3.707138 -1.730960 0.228217 9 1 0 -1.468446 -2.388004 1.058873 10 6 0 0.782793 -0.941515 1.105437 11 6 0 0.369116 1.786202 -0.184339 12 1 0 -2.158108 2.115208 -0.914401 13 1 0 -4.056042 0.531556 -0.753095 14 1 0 0.099021 2.764825 0.267396 15 8 0 1.594601 1.476117 0.477870 16 16 0 2.199052 -0.095329 0.331090 17 8 0 2.238281 -0.481165 -1.079630 18 1 0 0.595926 1.926186 -1.263907 19 1 0 0.822079 -0.727060 2.193918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393415 0.000000 3 C 2.435825 1.408414 0.000000 4 C 2.808316 2.427365 1.404856 0.000000 5 C 2.416194 2.786155 2.428513 1.406375 0.000000 6 C 1.399989 2.418068 2.812050 2.434647 1.393663 7 H 4.012890 2.638668 2.154898 3.403848 4.552813 8 H 1.088792 2.155741 3.421339 3.897099 3.403465 9 H 2.150703 1.088801 2.164658 3.413688 3.874935 10 C 3.779147 2.487180 1.489740 2.538279 3.814464 11 C 4.311193 3.839512 2.568640 1.505750 2.478373 12 H 3.401965 3.875948 3.415486 2.164191 1.089813 13 H 2.161690 3.404816 3.900311 3.419970 2.156426 14 H 4.823321 4.516284 3.340434 2.177004 2.764552 15 O 5.135014 4.311394 2.905092 2.474707 3.737788 16 S 5.163456 4.042394 2.769059 3.069803 4.450726 17 O 5.292440 4.315837 3.215875 3.392468 4.577121 18 H 4.778877 4.419686 3.237524 2.160999 2.830331 19 H 4.229328 2.971874 2.136181 3.079034 4.307400 6 7 8 9 10 6 C 0.000000 7 H 4.799335 0.000000 8 H 2.161211 4.698619 0.000000 9 H 3.402870 2.412600 2.476577 0.000000 10 C 4.300582 1.107324 4.642436 2.676299 0.000000 11 C 3.778378 4.038643 5.399674 4.727178 3.045503 12 H 2.150891 5.509590 4.300939 4.964712 4.698106 13 H 1.088264 5.865318 2.490720 4.301477 5.388729 14 H 4.106242 4.924566 5.890709 5.443807 3.860934 15 O 4.905167 3.614353 6.201298 4.965003 2.626369 16 S 5.331246 2.419689 6.129351 4.385951 1.822480 17 O 5.404123 2.913312 6.214536 4.684982 2.665499 18 H 4.130997 4.574552 5.841019 5.316876 3.724569 19 H 4.772430 1.773596 5.038412 3.048536 1.110101 11 12 13 14 15 11 C 0.000000 12 H 2.651056 0.000000 13 H 4.634613 2.477120 0.000000 14 H 1.111178 2.629311 4.826327 0.000000 15 O 1.427055 4.053354 5.859797 1.985404 0.000000 16 S 2.674788 5.042080 6.379235 3.548897 1.690073 17 O 3.071853 5.108493 6.383630 4.114288 2.582844 18 H 1.111983 2.782551 4.883311 1.815246 2.057596 19 H 3.489666 5.159617 5.836528 4.053093 2.897516 16 17 18 19 16 S 0.000000 17 O 1.463059 0.000000 18 H 3.033241 2.920039 0.000000 19 H 2.401096 3.575222 4.364334 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 2.944997 -0.862898 0.139266 2 6 0 1.708014 -1.443263 -0.133961 3 6 0 0.553126 -0.648411 -0.268399 4 6 0 0.656401 0.744409 -0.116717 5 6 0 1.909615 1.320126 0.158776 6 6 0 3.047993 0.525845 0.283317 7 1 0 -0.771566 -2.345019 -0.166934 8 1 0 3.830130 -1.488463 0.242601 9 1 0 1.633218 -2.524156 -0.241496 10 6 0 -0.732967 -1.325030 -0.596234 11 6 0 -0.516728 1.685510 -0.190058 12 1 0 1.992614 2.400010 0.279828 13 1 0 4.012814 0.982717 0.494758 14 1 0 -0.343083 2.502225 -0.923231 15 8 0 -1.729249 1.103989 -0.667670 16 16 0 -2.194044 -0.392148 -0.033725 17 8 0 -2.161640 -0.342304 1.428125 18 1 0 -0.724834 2.123631 0.810566 19 1 0 -0.820191 -1.447794 -1.696074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294651 0.7426637 0.6209706 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3439588213 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001898 0.000526 -0.000005 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779873213179E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000025759 0.000013882 -0.000025499 2 6 0.000027638 -0.000026337 0.000044598 3 6 -0.000071143 0.000121125 0.000061499 4 6 -0.000051438 0.000267310 -0.000244149 5 6 0.000038286 -0.000117535 -0.000048316 6 6 0.000008976 0.000023381 0.000064602 7 1 -0.000005957 -0.000001964 -0.000033038 8 1 -0.000004432 0.000007415 0.000004213 9 1 -0.000022114 0.000028659 0.000062939 10 6 0.000065522 -0.000190936 0.000133634 11 6 -0.000142942 -0.000103268 0.000150560 12 1 0.000001333 -0.000008081 0.000009327 13 1 0.000001910 -0.000013642 -0.000028974 14 1 0.000052021 0.000023205 -0.000066697 15 8 0.000154114 -0.000724067 0.000042087 16 16 -0.000030588 0.001067800 0.000255564 17 8 0.000009879 -0.000310614 -0.000272637 18 1 -0.000002219 0.000085229 0.000021458 19 1 -0.000003088 -0.000141560 -0.000131173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067800 RMS 0.000200196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585953 RMS 0.000092436 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.41D-05 DEPred=-1.28D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.2400D+00 1.9976D-01 Trust test= 1.88D+00 RLast= 6.66D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00397 0.01283 0.01615 0.01773 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02514 0.04362 0.05779 0.06267 0.06689 Eigenvalues --- 0.07079 0.10164 0.10974 0.12031 0.12275 Eigenvalues --- 0.14604 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19513 0.21450 0.22002 0.22538 0.22782 Eigenvalues --- 0.23973 0.24655 0.32101 0.32255 0.32630 Eigenvalues --- 0.33029 0.33204 0.34188 0.34865 0.34935 Eigenvalues --- 0.34999 0.35045 0.37358 0.40591 0.41637 Eigenvalues --- 0.43793 0.45474 0.45841 0.46419 0.59722 Eigenvalues --- 0.91437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67152711D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72575 -0.52249 -0.11773 -0.16443 0.07890 Iteration 1 RMS(Cart)= 0.01438130 RMS(Int)= 0.00011638 Iteration 2 RMS(Cart)= 0.00014145 RMS(Int)= 0.00002351 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00002 0.00057 -0.00031 0.00025 2.63342 R2 2.64560 -0.00002 0.00037 -0.00047 -0.00010 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00026 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65479 0.00010 0.00070 -0.00021 0.00049 2.65529 R7 2.81520 0.00016 0.00193 -0.00010 0.00179 2.81699 R8 2.65766 -0.00006 0.00001 -0.00045 -0.00044 2.65723 R9 2.84546 -0.00012 -0.00084 -0.00042 -0.00121 2.84424 R10 2.63364 -0.00001 0.00040 -0.00035 0.00005 2.63369 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09254 0.00000 0.00052 0.00015 0.00067 2.09321 R14 3.44399 0.00013 -0.00018 -0.00002 -0.00025 3.44374 R15 2.09779 -0.00016 -0.00050 -0.00016 -0.00065 2.09713 R16 2.09982 -0.00002 -0.00047 0.00023 -0.00025 2.09958 R17 2.69674 0.00009 -0.00147 0.00035 -0.00108 2.69566 R18 2.10134 -0.00001 -0.00013 0.00013 0.00000 2.10134 R19 3.19378 -0.00059 -0.00111 -0.00102 -0.00211 3.19166 R20 2.76478 0.00035 0.00050 0.00039 0.00089 2.76567 A1 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00004 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10783 -0.00002 0.00003 0.00019 0.00021 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00022 -0.00020 -0.00041 2.08126 A8 2.06301 -0.00004 -0.00058 -0.00139 -0.00194 2.06107 A9 2.13829 0.00004 0.00079 0.00162 0.00236 2.14064 A10 2.08577 -0.00002 0.00026 -0.00003 0.00021 2.08598 A11 2.16171 -0.00013 -0.00157 -0.00006 -0.00159 2.16012 A12 2.03526 0.00015 0.00145 0.00007 0.00150 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00009 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00001 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.94243 0.00005 -0.00117 -0.00108 -0.00221 1.94023 A20 1.97327 -0.00005 0.00340 0.00157 0.00487 1.97814 A21 1.91356 -0.00002 -0.00145 0.00051 -0.00093 1.91262 A22 1.90064 0.00004 -0.00091 -0.00073 -0.00161 1.89903 A23 1.85407 -0.00003 -0.00117 -0.00008 -0.00127 1.85281 A24 1.87487 0.00002 0.00111 -0.00027 0.00087 1.87574 A25 1.94955 0.00003 0.00095 0.00027 0.00119 1.95074 A26 2.00820 0.00003 -0.00019 -0.00132 -0.00142 2.00678 A27 1.92648 0.00005 -0.00053 0.00078 0.00024 1.92672 A28 1.78386 0.00002 -0.00027 0.00031 0.00003 1.78389 A29 1.91070 -0.00007 -0.00134 -0.00046 -0.00180 1.90890 A30 1.87833 -0.00007 0.00135 0.00038 0.00169 1.88001 A31 2.05881 0.00017 -0.00184 0.00030 -0.00149 2.05731 A32 1.68795 -0.00002 0.00052 0.00143 0.00190 1.68985 A33 1.88397 -0.00016 -0.00030 -0.00118 -0.00148 1.88249 A34 1.91616 0.00015 -0.00166 0.00093 -0.00073 1.91543 D1 0.00025 0.00000 0.00071 0.00000 0.00071 0.00096 D2 -3.13784 -0.00003 -0.00014 -0.00022 -0.00037 -3.13820 D3 3.13974 0.00000 -0.00011 0.00040 0.00029 3.14003 D4 0.00166 -0.00002 -0.00096 0.00018 -0.00079 0.00087 D5 0.00543 -0.00001 -0.00125 -0.00066 -0.00191 0.00352 D6 -3.13946 -0.00001 -0.00086 -0.00073 -0.00159 -3.14105 D7 -3.13407 -0.00001 -0.00043 -0.00105 -0.00148 -3.13555 D8 0.00423 -0.00002 -0.00005 -0.00113 -0.00117 0.00306 D9 -0.00602 0.00002 0.00097 0.00147 0.00244 -0.00358 D10 3.11384 0.00000 0.00005 0.00296 0.00299 3.11683 D11 3.13207 0.00005 0.00182 0.00170 0.00352 3.13558 D12 -0.03126 0.00003 0.00090 0.00318 0.00407 -0.02719 D13 0.00608 -0.00003 -0.00208 -0.00228 -0.00436 0.00172 D14 -3.10205 -0.00005 -0.00774 -0.00158 -0.00932 -3.11137 D15 -3.11280 0.00000 -0.00110 -0.00379 -0.00488 -3.11768 D16 0.06226 -0.00003 -0.00676 -0.00309 -0.00984 0.05242 D17 0.55034 0.00003 0.01646 0.00919 0.02566 0.57600 D18 2.69602 0.00009 0.01689 0.00857 0.02546 2.72148 D19 -1.49574 0.00006 0.01951 0.00962 0.02912 -1.46662 D20 -2.61374 0.00001 0.01549 0.01070 0.02619 -2.58755 D21 -0.46806 0.00007 0.01592 0.01008 0.02600 -0.44206 D22 1.62337 0.00004 0.01855 0.01113 0.02965 1.65302 D23 -0.00047 0.00002 0.00156 0.00166 0.00322 0.00275 D24 -3.13855 0.00000 -0.00004 0.00117 0.00113 -3.13743 D25 3.11005 0.00003 0.00676 0.00101 0.00777 3.11782 D26 -0.02804 0.00002 0.00516 0.00051 0.00568 -0.02236 D27 -2.21430 0.00003 -0.00871 -0.00482 -0.01353 -2.22783 D28 -0.19087 0.00010 -0.00851 -0.00510 -0.01360 -0.20446 D29 1.93875 0.00007 -0.00728 -0.00496 -0.01222 1.92654 D30 0.95986 0.00001 -0.01420 -0.00413 -0.01833 0.94153 D31 2.98330 0.00008 -0.01400 -0.00442 -0.01840 2.96489 D32 -1.17027 0.00005 -0.01277 -0.00427 -0.01702 -1.18729 D33 -0.00533 0.00000 0.00011 -0.00018 -0.00007 -0.00540 D34 3.13955 0.00001 -0.00027 -0.00011 -0.00038 3.13918 D35 3.13276 0.00001 0.00171 0.00031 0.00202 3.13478 D36 -0.00554 0.00002 0.00132 0.00039 0.00171 -0.00383 D37 0.85052 -0.00006 -0.01079 -0.00858 -0.01939 0.83113 D38 -1.12788 -0.00017 -0.00911 -0.00985 -0.01897 -1.14685 D39 3.01922 0.00000 -0.01059 -0.00941 -0.02003 2.99919 D40 1.04082 -0.00011 -0.00892 -0.01069 -0.01961 1.02120 D41 -1.26295 -0.00001 -0.01183 -0.01002 -0.02187 -1.28482 D42 3.04183 -0.00012 -0.01016 -0.01129 -0.02145 3.02038 D43 0.80269 0.00004 0.01235 0.00568 0.01808 0.82077 D44 2.91894 0.00011 0.01324 0.00552 0.01879 2.93773 D45 -1.35270 0.00001 0.01214 0.00529 0.01745 -1.33525 D46 -1.06620 -0.00002 -0.00231 0.00060 -0.00170 -1.06790 D47 0.88577 -0.00017 -0.00287 0.00018 -0.00269 0.88308 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.061559 0.001800 NO RMS Displacement 0.014377 0.001200 NO Predicted change in Energy=-9.820170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880330 -1.026173 0.173839 2 6 0 -1.618874 -1.394218 0.637789 3 6 0 -0.531304 -0.503443 0.552375 4 6 0 -0.727980 0.767960 -0.012609 5 6 0 -2.004291 1.128602 -0.479735 6 6 0 -3.075543 0.242043 -0.385934 7 1 0 0.921949 -2.038673 0.967906 8 1 0 -3.712640 -1.724575 0.244291 9 1 0 -1.472326 -2.383055 1.069279 10 6 0 0.783811 -0.947157 1.096195 11 6 0 0.368461 1.783959 -0.188425 12 1 0 -2.158979 2.112532 -0.921968 13 1 0 -4.059381 0.533090 -0.748825 14 1 0 0.092713 2.767564 0.248509 15 8 0 1.584795 1.481607 0.492724 16 16 0 2.203135 -0.083375 0.347625 17 8 0 2.264721 -0.461715 -1.064816 18 1 0 0.607577 1.913330 -1.266661 19 1 0 0.817329 -0.757977 2.189193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393548 0.000000 3 C 2.436075 1.408398 0.000000 4 C 2.808254 2.427287 1.405117 0.000000 5 C 2.416125 2.786041 2.428685 1.406143 0.000000 6 C 1.399937 2.418107 2.812353 2.434546 1.393689 7 H 4.014103 2.641984 2.154423 3.400127 4.548645 8 H 1.088792 2.155883 3.421546 3.897041 3.403424 9 H 2.150678 1.088788 2.164637 3.413712 3.874812 10 C 3.779274 2.486543 1.490687 2.540981 3.816522 11 C 4.310768 3.838351 2.567210 1.505107 2.478771 12 H 3.401854 3.875804 3.415603 2.163925 1.089778 13 H 2.161659 3.404892 3.900622 3.419856 2.156489 14 H 4.820477 4.516802 3.343833 2.177185 2.759340 15 O 5.131081 4.307542 2.902044 2.472566 3.735214 16 S 5.173073 4.050958 2.774082 3.073430 4.455989 17 O 5.322070 4.341743 3.230294 3.402278 4.593026 18 H 4.783431 4.418584 3.232140 2.160609 2.838468 19 H 4.219747 2.957490 2.136065 3.092636 4.317858 6 7 8 9 10 6 C 0.000000 7 H 4.797342 0.000000 8 H 2.161172 4.701243 0.000000 9 H 3.402806 2.421038 2.476531 0.000000 10 C 4.301804 1.107677 4.642002 2.674449 0.000000 11 C 3.778582 4.031869 5.399300 4.725920 3.046598 12 H 2.150849 5.504203 4.300862 4.964561 4.700499 13 H 1.088272 5.863001 2.490695 4.301425 5.389966 14 H 4.101051 4.930018 5.887278 5.445354 3.872382 15 O 4.901767 3.613522 6.197108 4.961252 2.627670 16 S 5.339330 2.418548 6.140082 4.395261 1.822349 17 O 5.429049 2.902032 6.247993 4.712900 2.664341 18 H 4.139355 4.550873 5.846503 5.314276 3.714368 19 H 4.773445 1.772758 5.023701 3.022847 1.109755 11 12 13 14 15 11 C 0.000000 12 H 2.652169 0.000000 13 H 4.635139 2.477124 0.000000 14 H 1.111048 2.620916 4.819485 0.000000 15 O 1.426482 4.051576 5.856438 1.984852 0.000000 16 S 2.672136 5.045980 6.387593 3.548458 1.688954 17 O 3.067069 5.120184 6.409661 4.107394 2.581614 18 H 1.111983 2.795055 4.894253 1.813985 2.058343 19 H 3.509414 5.174704 5.837903 4.089103 2.912516 16 17 18 19 16 S 0.000000 17 O 1.463531 0.000000 18 H 3.023004 2.903051 0.000000 19 H 2.401440 3.573693 4.372963 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 2.950997 -0.860960 0.134252 2 6 0 1.713090 -1.443298 -0.131164 3 6 0 0.555888 -0.650547 -0.257716 4 6 0 0.658655 0.742885 -0.108928 5 6 0 1.912083 1.320234 0.160934 6 6 0 3.052432 0.527764 0.279102 7 1 0 -0.771353 -2.341891 -0.118685 8 1 0 3.837884 -1.485054 0.231236 9 1 0 1.639779 -2.524182 -0.239669 10 6 0 -0.731238 -1.332842 -0.573832 11 6 0 -0.515558 1.681289 -0.186205 12 1 0 1.994229 2.400291 0.280709 13 1 0 4.017590 0.986061 0.485911 14 1 0 -0.337946 2.504766 -0.910612 15 8 0 -1.720381 1.099204 -0.680602 16 16 0 -2.197560 -0.390086 -0.042731 17 8 0 -2.186020 -0.328275 1.419449 18 1 0 -0.733994 2.111917 0.815469 19 1 0 -0.812110 -1.485107 -1.670113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378373 0.7402374 0.6189383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2680556807 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002028 0.000960 0.000187 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779993994117E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 0.000061323 0.000004904 -0.000056761 2 6 -0.000043277 -0.000001831 0.000035809 3 6 0.000323009 0.000100703 0.000020216 4 6 -0.000040346 -0.000211365 0.000296004 5 6 -0.000052601 -0.000014046 0.000042715 6 6 0.000002202 -0.000059881 0.000000160 7 1 -0.000040977 0.000031684 -0.000090412 8 1 0.000004783 0.000007781 0.000017380 9 1 -0.000013480 0.000000947 0.000017614 10 6 -0.000417244 -0.000233928 -0.000023726 11 6 -0.000214366 0.000272191 -0.000402058 12 1 0.000004825 0.000007590 -0.000033161 13 1 0.000007011 -0.000006638 -0.000021103 14 1 -0.000015310 0.000065906 0.000045526 15 8 0.000377053 -0.000395587 0.000227425 16 16 -0.000057931 0.000594833 0.000065031 17 8 0.000002305 -0.000220780 -0.000056245 18 1 0.000051485 0.000065001 -0.000067835 19 1 0.000061536 -0.000007484 -0.000016579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594833 RMS 0.000166376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381703 RMS 0.000082310 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.21D-05 DEPred=-9.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 1.2400D+00 2.9705D-01 Trust test= 1.23D+00 RLast= 9.90D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00329 0.01348 0.01613 0.01772 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02580 0.04399 0.05771 0.06176 0.06764 Eigenvalues --- 0.07131 0.10237 0.11003 0.12006 0.12276 Eigenvalues --- 0.14426 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21761 0.22002 0.22578 0.22848 Eigenvalues --- 0.24270 0.24646 0.32067 0.32334 0.32727 Eigenvalues --- 0.32965 0.33205 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37840 0.41563 0.41635 Eigenvalues --- 0.44539 0.45842 0.46382 0.46769 0.63444 Eigenvalues --- 0.91240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.31224585D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54950 -0.72850 0.17971 0.03607 -0.03678 Iteration 1 RMS(Cart)= 0.01109032 RMS(Int)= 0.00007955 Iteration 2 RMS(Cart)= 0.00008927 RMS(Int)= 0.00003509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00007 -0.00007 0.00029 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00024 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00002 -0.00019 0.00061 0.00041 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00009 0.00006 0.00012 2.65540 R7 2.81699 -0.00034 0.00054 -0.00026 0.00027 2.81727 R8 2.65723 0.00005 -0.00028 0.00040 0.00012 2.65734 R9 2.84424 0.00023 -0.00045 0.00047 0.00001 2.84425 R10 2.63369 0.00000 -0.00012 0.00037 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 R14 3.44374 0.00012 -0.00033 0.00034 0.00001 3.44375 R15 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R16 2.09958 0.00008 -0.00008 0.00006 -0.00002 2.09955 R17 2.69566 0.00038 -0.00036 0.00046 0.00011 2.69577 R18 2.10134 0.00008 -0.00004 0.00014 0.00010 2.10144 R19 3.19166 -0.00022 -0.00044 -0.00039 -0.00081 3.19085 R20 2.76567 0.00011 0.00040 0.00018 0.00057 2.76625 A1 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00017 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A8 2.06107 -0.00014 -0.00110 -0.00082 -0.00183 2.05924 A9 2.14064 0.00012 0.00131 0.00096 0.00216 2.14281 A10 2.08598 -0.00005 0.00008 -0.00002 0.00008 2.08606 A11 2.16012 0.00008 -0.00057 0.00015 -0.00054 2.15958 A12 2.03676 -0.00002 0.00053 -0.00015 0.00047 2.03723 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10869 A14 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.94023 0.00000 -0.00117 -0.00079 -0.00192 1.93830 A20 1.97814 -0.00006 0.00255 0.00090 0.00333 1.98146 A21 1.91262 0.00004 -0.00041 0.00046 0.00007 1.91269 A22 1.89903 0.00004 -0.00088 -0.00050 -0.00132 1.89771 A23 1.85281 0.00002 -0.00046 0.00029 -0.00018 1.85262 A24 1.87574 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A25 1.95074 0.00005 0.00050 0.00022 0.00075 1.95149 A26 2.00678 -0.00022 -0.00079 -0.00138 -0.00230 2.00448 A27 1.92672 0.00011 0.00013 0.00073 0.00088 1.92759 A28 1.78389 0.00007 0.00006 -0.00036 -0.00025 1.78364 A29 1.90890 -0.00003 -0.00063 0.00006 -0.00058 1.90832 A30 1.88001 0.00003 0.00072 0.00070 0.00146 1.88147 A31 2.05731 0.00000 -0.00100 -0.00047 -0.00155 2.05576 A32 1.68985 0.00010 0.00139 0.00126 0.00254 1.69239 A33 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A34 1.91543 0.00011 -0.00090 0.00053 -0.00033 1.91510 D1 0.00096 -0.00002 0.00032 -0.00078 -0.00046 0.00050 D2 -3.13820 -0.00001 -0.00014 -0.00008 -0.00022 -3.13842 D3 3.14003 -0.00001 0.00024 -0.00067 -0.00043 3.13961 D4 0.00087 0.00000 -0.00022 0.00003 -0.00019 0.00068 D5 0.00352 -0.00001 -0.00070 -0.00047 -0.00116 0.00236 D6 -3.14105 -0.00001 -0.00050 -0.00041 -0.00091 3.14123 D7 -3.13555 -0.00002 -0.00062 -0.00058 -0.00120 -3.13675 D8 0.00306 -0.00002 -0.00042 -0.00052 -0.00094 0.00212 D9 -0.00358 0.00003 0.00087 0.00130 0.00217 -0.00141 D10 3.11683 0.00003 0.00117 0.00143 0.00260 3.11943 D11 3.13558 0.00001 0.00133 0.00060 0.00193 3.13752 D12 -0.02719 0.00002 0.00163 0.00073 0.00236 -0.02483 D13 0.00172 -0.00001 -0.00168 -0.00058 -0.00225 -0.00053 D14 -3.11137 0.00004 -0.00311 0.00041 -0.00269 -3.11405 D15 -3.11768 -0.00001 -0.00196 -0.00069 -0.00265 -3.12033 D16 0.05242 0.00004 -0.00339 0.00030 -0.00308 0.04933 D17 0.57600 0.00003 0.01266 0.00671 0.01939 0.59539 D18 2.72148 0.00004 0.01250 0.00612 0.01864 2.74012 D19 -1.46662 -0.00002 0.01418 0.00654 0.02072 -1.44590 D20 -2.58755 0.00004 0.01295 0.00683 0.01980 -2.56774 D21 -0.44206 0.00005 0.01279 0.00624 0.01905 -0.42301 D22 1.65302 -0.00002 0.01447 0.00666 0.02113 1.67415 D23 0.00275 -0.00001 0.00132 -0.00066 0.00066 0.00341 D24 -3.13743 0.00003 0.00031 0.00076 0.00108 -3.13635 D25 3.11782 -0.00006 0.00264 -0.00158 0.00105 3.11887 D26 -0.02236 -0.00002 0.00163 -0.00016 0.00147 -0.02089 D27 -2.22783 0.00002 -0.00854 -0.00533 -0.01386 -2.24168 D28 -0.20446 0.00000 -0.00863 -0.00656 -0.01519 -0.21965 D29 1.92654 -0.00004 -0.00817 -0.00606 -0.01425 1.91229 D30 0.94153 0.00007 -0.00993 -0.00436 -0.01428 0.92725 D31 2.96489 0.00005 -0.01003 -0.00559 -0.01561 2.94929 D32 -1.18729 0.00001 -0.00956 -0.00510 -0.01467 -1.20196 D33 -0.00540 0.00002 -0.00013 0.00119 0.00106 -0.00433 D34 3.13918 0.00003 -0.00033 0.00113 0.00081 3.13999 D35 3.13478 -0.00002 0.00088 -0.00023 0.00065 3.13543 D36 -0.00383 -0.00002 0.00068 -0.00029 0.00039 -0.00344 D37 0.83113 0.00000 -0.01029 -0.00586 -0.01617 0.81496 D38 -1.14685 -0.00012 -0.00971 -0.00669 -0.01639 -1.16325 D39 2.99919 -0.00001 -0.01067 -0.00662 -0.01731 2.98188 D40 1.02120 -0.00013 -0.01009 -0.00745 -0.01754 1.00367 D41 -1.28482 0.00002 -0.01153 -0.00674 -0.01826 -1.30308 D42 3.02038 -0.00010 -0.01095 -0.00756 -0.01848 3.00189 D43 0.82077 -0.00003 0.00955 0.00574 0.01527 0.83604 D44 2.93773 -0.00004 0.00978 0.00503 0.01479 2.95253 D45 -1.33525 -0.00003 0.00938 0.00521 0.01459 -1.32066 D46 -1.06790 -0.00002 -0.00036 -0.00015 -0.00044 -1.06834 D47 0.88308 -0.00013 -0.00068 -0.00053 -0.00119 0.88189 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047511 0.001800 NO RMS Displacement 0.011089 0.001200 NO Predicted change in Energy=-3.238311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882971 -1.023853 0.179560 2 6 0 -1.620666 -1.392275 0.641251 3 6 0 -0.531739 -0.503350 0.550466 4 6 0 -0.728892 0.767677 -0.015350 5 6 0 -2.005974 1.128675 -0.480277 6 6 0 -3.078012 0.243240 -0.382901 7 1 0 0.924452 -2.040425 0.942764 8 1 0 -3.715941 -1.721098 0.253933 9 1 0 -1.474546 -2.380225 1.075006 10 6 0 0.783898 -0.951343 1.089895 11 6 0 0.368160 1.782613 -0.193533 12 1 0 -2.160639 2.111974 -0.924041 13 1 0 -4.062184 0.534436 -0.744850 14 1 0 0.088979 2.770984 0.230239 15 8 0 1.577415 1.486790 0.503035 16 16 0 2.205583 -0.074151 0.361658 17 8 0 2.285417 -0.448543 -1.051237 18 1 0 0.616682 1.900822 -1.270978 19 1 0 0.813819 -0.781622 2.186111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.436553 1.408613 0.000000 4 C 2.808492 2.427299 1.405179 0.000000 5 C 2.416172 2.785942 2.428849 1.406206 0.000000 6 C 1.399974 2.418192 2.812842 2.434850 1.393823 7 H 4.014022 2.643603 2.153367 3.396611 4.544847 8 H 1.088816 2.155996 3.421986 3.897303 3.403565 9 H 2.150634 1.088825 2.164876 3.413819 3.874751 10 C 3.778875 2.485484 1.490833 2.542662 3.817761 11 C 4.311068 3.838256 2.566901 1.505114 2.479188 12 H 3.401928 3.875754 3.415758 2.163967 1.089828 13 H 2.161791 3.405070 3.901139 3.420147 2.156645 14 H 4.820358 4.519352 3.347999 2.177720 2.755148 15 O 5.128646 4.305327 2.900247 2.470809 3.733072 16 S 5.179621 4.056575 2.777191 3.076029 4.460141 17 O 5.343976 4.360347 3.241114 3.411497 4.607564 18 H 4.785954 4.416654 3.227471 2.161293 2.846005 19 H 4.213215 2.947237 2.136188 3.102695 4.325517 6 7 8 9 10 6 C 0.000000 7 H 4.795022 0.000000 8 H 2.161280 4.702096 0.000000 9 H 3.402817 2.426550 2.476381 0.000000 10 C 4.302384 1.107928 4.641111 2.672545 0.000000 11 C 3.779105 4.026941 5.399638 4.725883 3.048694 12 H 2.150947 5.499560 4.301049 4.964551 4.702143 13 H 1.088300 5.860417 2.490960 4.301510 5.390579 14 H 4.098203 4.935115 5.887001 5.449146 3.882993 15 O 4.899419 3.613996 6.194531 4.959376 2.630316 16 S 5.345230 2.417687 6.147234 4.401158 1.822356 17 O 5.449001 2.891773 6.272093 4.731767 2.663046 18 H 4.145724 4.530872 5.849382 5.310766 3.706282 19 H 4.774570 1.772777 5.013447 3.004446 1.109680 11 12 13 14 15 11 C 0.000000 12 H 2.652724 0.000000 13 H 4.635714 2.477219 0.000000 14 H 1.111036 2.612936 4.815091 0.000000 15 O 1.426540 4.049746 5.853996 1.984695 0.000000 16 S 2.670568 5.049362 6.393719 3.548532 1.688526 17 O 3.064244 5.132235 6.430564 4.102667 2.581190 18 H 1.112036 2.806860 4.902613 1.813644 2.059503 19 H 3.526559 5.185879 5.839345 4.119689 2.926007 16 17 18 19 16 S 0.000000 17 O 1.463835 0.000000 18 H 3.015066 2.890065 0.000000 19 H 2.401282 3.571689 4.380164 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 2.955109 -0.860110 0.131349 2 6 0 1.716432 -1.443433 -0.128885 3 6 0 0.557664 -0.651782 -0.250290 4 6 0 0.660457 0.741993 -0.104164 5 6 0 1.914588 1.320336 0.160579 6 6 0 3.056040 0.528753 0.275578 7 1 0 -0.770667 -2.338331 -0.082726 8 1 0 3.842855 -1.483576 0.224715 9 1 0 1.643806 -2.524430 -0.237098 10 6 0 -0.729514 -1.338244 -0.557737 11 6 0 -0.514750 1.679298 -0.179769 12 1 0 1.996421 2.400588 0.279256 13 1 0 4.021505 0.987904 0.479177 14 1 0 -0.334990 2.509861 -0.895487 15 8 0 -1.713835 1.097452 -0.688363 16 16 0 -2.199792 -0.388517 -0.050506 17 8 0 -2.205082 -0.320567 1.411742 18 1 0 -0.740654 2.100741 0.824211 19 1 0 -0.806411 -1.512435 -1.650959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435524 0.7384991 0.6173035 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1950951471 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001122 0.000732 0.000162 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044433590E-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 0.000185444 0.000043494 -0.000026128 2 6 -0.000112397 0.000088217 -0.000054951 3 6 0.000207365 0.000097138 -0.000001183 4 6 -0.000066371 -0.000281503 0.000306523 5 6 -0.000076884 -0.000102713 0.000033881 6 6 0.000130239 -0.000024468 0.000026352 7 1 -0.000023099 0.000031347 -0.000077701 8 1 0.000021675 0.000021829 0.000011902 9 1 -0.000002799 0.000020811 -0.000002645 10 6 -0.000419394 -0.000189962 -0.000031015 11 6 -0.000214496 0.000268806 -0.000390934 12 1 0.000007309 -0.000011274 -0.000002146 13 1 0.000029799 -0.000010411 -0.000001037 14 1 -0.000044884 0.000046646 0.000051298 15 8 0.000332953 -0.000294007 0.000166966 16 16 -0.000026082 0.000388606 -0.000025266 17 8 -0.000011771 -0.000130227 0.000046066 18 1 0.000035477 0.000012108 -0.000027032 19 1 0.000047918 0.000025561 -0.000002949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419394 RMS 0.000146853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338968 RMS 0.000078773 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.24D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.2400D+00 2.3682D-01 Trust test= 1.56D+00 RLast= 7.89D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00260 0.01441 0.01612 0.01742 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02136 Eigenvalues --- 0.02520 0.04366 0.05481 0.05980 0.06770 Eigenvalues --- 0.07158 0.10272 0.10962 0.11874 0.12139 Eigenvalues --- 0.14057 0.15992 0.16001 0.16004 0.16024 Eigenvalues --- 0.19538 0.21640 0.22001 0.22546 0.22884 Eigenvalues --- 0.24371 0.24691 0.31761 0.32290 0.32825 Eigenvalues --- 0.32882 0.33215 0.34346 0.34870 0.34932 Eigenvalues --- 0.35000 0.35036 0.37774 0.40191 0.41564 Eigenvalues --- 0.43819 0.45126 0.45856 0.46550 0.67078 Eigenvalues --- 0.91617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11519525D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08130 -0.72231 -1.00591 0.52021 0.12672 Iteration 1 RMS(Cart)= 0.00905518 RMS(Int)= 0.00005129 Iteration 2 RMS(Cart)= 0.00006188 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00027 -0.00013 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00032 0.00008 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00011 -0.00005 0.00032 0.00028 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65540 -0.00017 -0.00035 -0.00006 -0.00041 2.65500 R7 2.81727 -0.00034 -0.00065 0.00006 -0.00059 2.81667 R8 2.65734 -0.00007 -0.00011 0.00009 -0.00002 2.65732 R9 2.84425 0.00015 0.00015 -0.00002 0.00013 2.84438 R10 2.63394 -0.00018 -0.00015 -0.00017 -0.00032 2.63362 R11 2.05948 -0.00001 0.00010 -0.00005 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 R14 3.44375 0.00010 0.00004 0.00072 0.00076 3.44452 R15 2.09699 0.00000 0.00000 -0.00013 -0.00012 2.09687 R16 2.09955 0.00007 0.00023 -0.00008 0.00015 2.09970 R17 2.69577 0.00033 0.00071 0.00027 0.00097 2.69674 R18 2.10144 0.00004 0.00009 -0.00018 -0.00008 2.10136 R19 3.19085 -0.00015 -0.00078 -0.00087 -0.00165 3.18920 R20 2.76625 -0.00001 0.00052 -0.00015 0.00037 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08094 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00214 0.00018 -0.00198 2.05726 A9 2.14281 0.00010 0.00246 -0.00006 0.00242 2.14522 A10 2.08606 -0.00003 -0.00002 0.00007 0.00006 2.08612 A11 2.15958 0.00011 -0.00005 0.00037 0.00034 2.15992 A12 2.03723 -0.00008 0.00001 -0.00043 -0.00042 2.03681 A13 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A14 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08571 0.00000 -0.00019 0.00010 -0.00009 2.08562 A16 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A19 1.93830 0.00000 -0.00202 0.00019 -0.00183 1.93647 A20 1.98146 -0.00005 0.00269 -0.00031 0.00238 1.98385 A21 1.91269 0.00003 0.00079 0.00011 0.00091 1.91361 A22 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A23 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A24 1.87560 -0.00003 -0.00054 0.00002 -0.00053 1.87508 A25 1.95149 0.00002 0.00054 -0.00035 0.00019 1.95168 A26 2.00448 -0.00020 -0.00267 0.00032 -0.00233 2.00215 A27 1.92759 0.00006 0.00138 -0.00006 0.00130 1.92890 A28 1.78364 0.00008 -0.00001 -0.00003 -0.00005 1.78359 A29 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A30 1.88147 0.00003 0.00091 -0.00020 0.00071 1.88218 A31 2.05576 -0.00002 -0.00069 0.00105 0.00039 2.05614 A32 1.69239 0.00007 0.00307 0.00044 0.00351 1.69590 A33 1.88088 -0.00014 -0.00197 -0.00064 -0.00260 1.87828 A34 1.91510 0.00008 0.00045 0.00068 0.00114 1.91624 D1 0.00050 -0.00001 -0.00056 -0.00004 -0.00060 -0.00010 D2 -3.13842 0.00000 -0.00019 -0.00011 -0.00030 -3.13872 D3 3.13961 0.00000 -0.00012 -0.00014 -0.00026 3.13935 D4 0.00068 0.00001 0.00025 -0.00021 0.00004 0.00072 D5 0.00236 0.00000 -0.00101 0.00014 -0.00087 0.00149 D6 3.14123 0.00000 -0.00079 -0.00010 -0.00089 3.14034 D7 -3.13675 -0.00001 -0.00145 0.00024 -0.00121 -3.13796 D8 0.00212 -0.00001 -0.00123 0.00000 -0.00123 0.00089 D9 -0.00141 0.00001 0.00221 -0.00022 0.00199 0.00058 D10 3.11943 0.00002 0.00362 -0.00018 0.00343 3.12286 D11 3.13752 0.00000 0.00183 -0.00014 0.00169 3.13920 D12 -0.02483 0.00001 0.00324 -0.00011 0.00313 -0.02170 D13 -0.00053 0.00000 -0.00227 0.00037 -0.00190 -0.00243 D14 -3.11405 0.00005 -0.00065 -0.00024 -0.00089 -3.11495 D15 -3.12033 -0.00001 -0.00368 0.00033 -0.00336 -3.12369 D16 0.04933 0.00004 -0.00206 -0.00028 -0.00235 0.04698 D17 0.59539 0.00003 0.01725 -0.00052 0.01672 0.61211 D18 2.74012 0.00002 0.01598 -0.00090 0.01508 2.75521 D19 -1.44590 -0.00003 0.01764 -0.00100 0.01665 -1.42926 D20 -2.56774 0.00003 0.01867 -0.00049 0.01818 -2.54956 D21 -0.42301 0.00003 0.01740 -0.00087 0.01654 -0.40646 D22 1.67415 -0.00002 0.01906 -0.00097 0.01811 1.69226 D23 0.00341 -0.00001 0.00073 -0.00027 0.00046 0.00387 D24 -3.13635 0.00002 0.00132 -0.00042 0.00090 -3.13544 D25 3.11887 -0.00005 -0.00076 0.00031 -0.00047 3.11840 D26 -0.02089 -0.00003 -0.00017 0.00016 -0.00002 -0.02091 D27 -2.24168 0.00001 -0.01212 0.00273 -0.00940 -2.25108 D28 -0.21965 -0.00001 -0.01353 0.00266 -0.01088 -0.23053 D29 1.91229 -0.00005 -0.01320 0.00257 -0.01063 1.90166 D30 0.92725 0.00005 -0.01054 0.00213 -0.00842 0.91883 D31 2.94929 0.00004 -0.01196 0.00205 -0.00991 2.93938 D32 -1.20196 -0.00001 -0.01163 0.00197 -0.00966 -1.21162 D33 -0.00433 0.00001 0.00092 0.00002 0.00094 -0.00339 D34 3.13999 0.00001 0.00070 0.00025 0.00096 3.14095 D35 3.13543 -0.00002 0.00034 0.00017 0.00050 3.13593 D36 -0.00344 -0.00001 0.00012 0.00040 0.00051 -0.00292 D37 0.81496 0.00000 -0.01594 0.00018 -0.01575 0.79921 D38 -1.16325 -0.00007 -0.01713 -0.00056 -0.01769 -1.18093 D39 2.98188 -0.00001 -0.01764 0.00004 -0.01760 2.96428 D40 1.00367 -0.00009 -0.01883 -0.00070 -0.01953 0.98413 D41 -1.30308 0.00002 -0.01829 0.00023 -0.01804 -1.32113 D42 3.00189 -0.00006 -0.01947 -0.00051 -0.01998 2.98191 D43 0.83604 -0.00004 0.01209 -0.00324 0.00884 0.84488 D44 2.95253 -0.00006 0.01132 -0.00352 0.00779 2.96032 D45 -1.32066 -0.00001 0.01145 -0.00322 0.00821 -1.31245 D46 -1.06834 0.00001 0.00146 0.00179 0.00323 -1.06510 D47 0.88189 -0.00009 0.00074 0.00148 0.00222 0.88412 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042293 0.001800 NO RMS Displacement 0.009056 0.001200 NO Predicted change in Energy=-1.989395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884546 -1.021922 0.183968 2 6 0 -1.621969 -1.390139 0.644424 3 6 0 -0.532095 -0.502543 0.549796 4 6 0 -0.729790 0.767899 -0.016612 5 6 0 -2.007364 1.128754 -0.480264 6 6 0 -3.079596 0.244075 -0.380631 7 1 0 0.925733 -2.041457 0.920384 8 1 0 -3.717844 -1.718421 0.261266 9 1 0 -1.476137 -2.377285 1.080116 10 6 0 0.783452 -0.954876 1.084937 11 6 0 0.367103 1.782499 -0.198220 12 1 0 -2.162081 2.111496 -0.925299 13 1 0 -4.063836 0.535039 -0.742487 14 1 0 0.085454 2.774019 0.216679 15 8 0 1.572180 1.491336 0.508532 16 16 0 2.207249 -0.066438 0.373649 17 8 0 2.303589 -0.441995 -1.038109 18 1 0 0.621790 1.892612 -1.275037 19 1 0 0.811550 -0.802330 2.183658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393451 0.000000 3 C 2.436722 1.408761 0.000000 4 C 2.808321 2.426949 1.404964 0.000000 5 C 2.415793 2.785367 2.428697 1.406195 0.000000 6 C 1.399844 2.417864 2.812986 2.434849 1.393651 7 H 4.012479 2.644079 2.151942 3.392816 4.540386 8 H 1.088793 2.155753 3.422076 3.897111 3.403235 9 H 2.150281 1.088831 2.164974 3.413507 3.874183 10 C 3.777625 2.483859 1.490518 2.543868 3.818379 11 C 4.310924 3.838240 2.567002 1.505180 2.478916 12 H 3.401579 3.875203 3.415547 2.163891 1.089852 13 H 2.161751 3.404783 3.901252 3.420085 2.156463 14 H 4.819869 4.520892 3.350849 2.177972 2.751820 15 O 5.126814 4.303946 2.899178 2.469454 3.731263 16 S 5.184140 4.060593 2.779428 3.078087 4.463251 17 O 5.361580 4.374917 3.250571 3.421796 4.621987 18 H 4.787233 4.415341 3.224629 2.162263 2.850894 19 H 4.208101 2.938840 2.136530 3.111677 4.332648 6 7 8 9 10 6 C 0.000000 7 H 4.791550 0.000000 8 H 2.161199 4.701233 0.000000 9 H 3.402410 2.430487 2.475858 0.000000 10 C 4.302152 1.108143 4.639299 2.670020 0.000000 11 C 3.778856 4.023181 5.399478 4.726042 3.051731 12 H 2.150758 5.494375 4.300767 4.964007 4.703175 13 H 1.088269 5.856558 2.491046 4.301128 5.390318 14 H 4.095722 4.938631 5.886347 5.451607 3.891752 15 O 4.897478 3.614989 6.192579 4.958344 2.634064 16 S 5.349400 2.417003 6.152106 4.405274 1.822760 17 O 5.466411 2.879663 6.290890 4.745371 2.661050 18 H 4.149445 4.515435 5.850830 5.308490 3.701865 19 H 4.776145 1.773228 5.005020 2.988611 1.109616 11 12 13 14 15 11 C 0.000000 12 H 2.652103 0.000000 13 H 4.635256 2.476956 0.000000 14 H 1.111115 2.606619 4.811407 0.000000 15 O 1.427055 4.047861 5.851857 1.985147 0.000000 16 S 2.670532 5.051901 6.397971 3.548922 1.687651 17 O 3.066557 5.145411 6.448728 4.103335 2.581633 18 H 1.111992 2.814279 4.907312 1.813767 2.060432 19 H 3.542911 5.196006 5.841256 4.145659 2.940325 16 17 18 19 16 S 0.000000 17 O 1.464030 0.000000 18 H 3.011597 2.887035 0.000000 19 H 2.401176 3.568726 4.388769 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 2.957684 -0.860188 0.129100 2 6 0 1.718568 -1.443454 -0.127995 3 6 0 0.558922 -0.652237 -0.245482 4 6 0 0.662347 0.741436 -0.100899 5 6 0 1.917135 1.319794 0.160628 6 6 0 3.058807 0.528517 0.273449 7 1 0 -0.769942 -2.333859 -0.052807 8 1 0 3.845732 -1.483605 0.219611 9 1 0 1.646084 -2.524431 -0.236569 10 6 0 -0.727881 -1.342075 -0.545327 11 6 0 -0.512705 1.679274 -0.173557 12 1 0 1.999131 2.400098 0.278931 13 1 0 4.024505 0.987812 0.475451 14 1 0 -0.331194 2.514621 -0.883364 15 8 0 -1.708755 1.098173 -0.691507 16 16 0 -2.201374 -0.386326 -0.057666 17 8 0 -2.221732 -0.318779 1.404663 18 1 0 -0.743197 2.093926 0.832159 19 1 0 -0.802506 -1.534902 -1.635509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476376 0.7371838 0.6159063 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1304122851 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 0.000623 0.000227 Ang= 0.09 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) = -0.780079579933E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071171 -0.000058642 0.000046494 2 6 -0.000090269 0.000005653 -0.000024533 3 6 0.000054848 0.000053596 -0.000031938 4 6 0.000063555 -0.000147321 0.000114524 5 6 -0.000090924 0.000016121 -0.000026472 6 6 0.000030160 0.000074005 -0.000034624 7 1 0.000017006 0.000014269 -0.000022342 8 1 -0.000004449 0.000003400 -0.000005645 9 1 0.000017554 0.000002225 -0.000005532 10 6 -0.000094412 -0.000028468 0.000035982 11 6 0.000002898 0.000079543 -0.000094595 12 1 0.000005025 0.000001561 0.000008862 13 1 -0.000002221 -0.000006607 0.000007713 14 1 -0.000004629 -0.000009811 0.000017898 15 8 0.000058224 -0.000106680 0.000009503 16 16 -0.000016575 0.000122333 -0.000081689 17 8 -0.000012824 -0.000000098 0.000076818 18 1 0.000000964 -0.000031457 0.000021969 19 1 -0.000005100 0.000016377 -0.000012392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147321 RMS 0.000052170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111989 RMS 0.000023594 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.51D-06 DEPred=-1.99D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.2400D+00 2.0375D-01 Trust test= 1.77D+00 RLast= 6.79D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01386 0.01612 0.01721 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02469 0.04297 0.05209 0.05972 0.06740 Eigenvalues --- 0.07126 0.10220 0.10953 0.11657 0.12054 Eigenvalues --- 0.13707 0.16000 0.16002 0.16013 0.16026 Eigenvalues --- 0.19558 0.21334 0.22001 0.22544 0.22779 Eigenvalues --- 0.23942 0.24716 0.31247 0.32289 0.32753 Eigenvalues --- 0.32829 0.33221 0.34346 0.34869 0.34930 Eigenvalues --- 0.34998 0.35038 0.37195 0.38352 0.41673 Eigenvalues --- 0.43083 0.45302 0.45871 0.46722 0.60297 Eigenvalues --- 0.91821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01591378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08986 0.03164 -0.22144 0.13353 -0.03360 Iteration 1 RMS(Cart)= 0.00230899 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00000 -0.00015 -0.00015 2.63309 R2 2.64532 0.00005 0.00002 0.00010 0.00012 2.64545 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66217 0.00002 0.00011 0.00002 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65500 -0.00009 -0.00004 -0.00019 -0.00024 2.65476 R7 2.81667 -0.00006 -0.00011 -0.00001 -0.00012 2.81655 R8 2.65732 0.00006 0.00006 0.00010 0.00016 2.65749 R9 2.84438 0.00003 0.00010 0.00001 0.00011 2.84449 R10 2.63362 -0.00005 0.00002 -0.00014 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09414 R14 3.44452 0.00003 0.00011 0.00009 0.00020 3.44472 R15 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R16 2.09970 0.00000 0.00002 -0.00004 -0.00001 2.09969 R17 2.69674 0.00001 0.00015 -0.00004 0.00011 2.69686 R18 2.10136 -0.00002 0.00001 -0.00010 -0.00009 2.10127 R19 3.18920 -0.00011 -0.00012 -0.00015 -0.00028 3.18892 R20 2.76662 -0.00007 0.00004 -0.00003 0.00000 2.76662 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00022 -0.00003 -0.00025 2.05701 A9 2.14522 -0.00001 0.00027 0.00006 0.00033 2.14555 A10 2.08612 0.00001 0.00001 0.00010 0.00010 2.08622 A11 2.15992 0.00003 0.00006 -0.00002 0.00003 2.15995 A12 2.03681 -0.00004 -0.00008 -0.00008 -0.00015 2.03666 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 1.93647 0.00001 -0.00021 0.00001 -0.00020 1.93627 A20 1.98385 0.00000 0.00022 0.00027 0.00050 1.98434 A21 1.91361 0.00000 0.00014 -0.00017 -0.00003 1.91357 A22 1.89620 -0.00002 -0.00015 -0.00030 -0.00045 1.89575 A23 1.85312 0.00001 0.00010 0.00015 0.00025 1.85337 A24 1.87508 0.00000 -0.00011 0.00004 -0.00008 1.87500 A25 1.95168 0.00000 0.00004 0.00012 0.00016 1.95184 A26 2.00215 -0.00002 -0.00039 -0.00032 -0.00071 2.00144 A27 1.92890 -0.00001 0.00018 -0.00018 0.00000 1.92890 A28 1.78359 0.00000 -0.00005 0.00003 -0.00002 1.78357 A29 1.90847 0.00002 0.00006 0.00023 0.00029 1.90876 A30 1.88218 0.00000 0.00016 0.00016 0.00032 1.88250 A31 2.05614 -0.00001 -0.00009 -0.00047 -0.00056 2.05559 A32 1.69590 0.00002 0.00038 0.00015 0.00053 1.69643 A33 1.87828 -0.00003 -0.00031 -0.00018 -0.00048 1.87780 A34 1.91624 0.00002 0.00015 -0.00019 -0.00003 1.91621 D1 -0.00010 0.00000 -0.00017 0.00003 -0.00014 -0.00024 D2 -3.13872 0.00000 -0.00003 -0.00006 -0.00009 -3.13881 D3 3.13935 0.00000 -0.00012 0.00003 -0.00010 3.13925 D4 0.00072 0.00000 0.00001 -0.00006 -0.00005 0.00068 D5 0.00149 0.00000 -0.00008 0.00016 0.00008 0.00156 D6 3.14034 0.00000 -0.00008 0.00022 0.00014 3.14048 D7 -3.13796 0.00000 -0.00013 0.00017 0.00003 -3.13793 D8 0.00089 0.00000 -0.00013 0.00022 0.00009 0.00099 D9 0.00058 -0.00001 0.00027 -0.00025 0.00002 0.00060 D10 3.12286 -0.00001 0.00037 -0.00053 -0.00017 3.12270 D11 3.13920 -0.00001 0.00013 -0.00016 -0.00003 3.13918 D12 -0.02170 -0.00001 0.00023 -0.00045 -0.00022 -0.02192 D13 -0.00243 0.00001 -0.00012 0.00027 0.00016 -0.00227 D14 -3.11495 0.00002 0.00022 0.00063 0.00085 -3.11410 D15 -3.12369 0.00001 -0.00021 0.00058 0.00036 -3.12332 D16 0.04698 0.00002 0.00012 0.00093 0.00105 0.04803 D17 0.61211 0.00002 0.00184 0.00167 0.00351 0.61562 D18 2.75521 0.00000 0.00164 0.00148 0.00312 2.75833 D19 -1.42926 0.00000 0.00175 0.00159 0.00334 -1.42592 D20 -2.54956 0.00002 0.00193 0.00137 0.00331 -2.54625 D21 -0.40646 0.00000 0.00174 0.00118 0.00292 -0.40354 D22 1.69226 -0.00001 0.00185 0.00129 0.00313 1.69539 D23 0.00387 -0.00001 -0.00014 -0.00008 -0.00022 0.00365 D24 -3.13544 0.00000 0.00013 -0.00039 -0.00027 -3.13571 D25 3.11840 -0.00001 -0.00045 -0.00041 -0.00086 3.11754 D26 -0.02091 -0.00001 -0.00018 -0.00072 -0.00091 -0.02182 D27 -2.25108 0.00000 -0.00148 -0.00271 -0.00419 -2.25527 D28 -0.23053 -0.00001 -0.00178 -0.00280 -0.00458 -0.23511 D29 1.90166 -0.00002 -0.00171 -0.00296 -0.00468 1.89698 D30 0.91883 0.00001 -0.00115 -0.00237 -0.00352 0.91531 D31 2.93938 0.00000 -0.00145 -0.00246 -0.00391 2.93547 D32 -1.21162 -0.00001 -0.00139 -0.00262 -0.00401 -1.21563 D33 -0.00339 0.00000 0.00024 -0.00013 0.00010 -0.00329 D34 3.14095 0.00000 0.00024 -0.00019 0.00004 3.14099 D35 3.13593 0.00000 -0.00003 0.00017 0.00015 3.13607 D36 -0.00292 0.00000 -0.00003 0.00011 0.00009 -0.00284 D37 0.79921 0.00001 -0.00172 -0.00126 -0.00297 0.79624 D38 -1.18093 -0.00001 -0.00195 -0.00107 -0.00302 -1.18395 D39 2.96428 0.00001 -0.00194 -0.00128 -0.00323 2.96105 D40 0.98413 -0.00001 -0.00218 -0.00109 -0.00327 0.98086 D41 -1.32113 0.00002 -0.00196 -0.00124 -0.00319 -1.32432 D42 2.98191 0.00000 -0.00219 -0.00105 -0.00324 2.97867 D43 0.84488 -0.00001 0.00144 0.00236 0.00380 0.84868 D44 2.96032 -0.00002 0.00124 0.00236 0.00361 2.96392 D45 -1.31245 0.00001 0.00135 0.00270 0.00405 -1.30840 D46 -1.06510 0.00001 0.00013 -0.00041 -0.00028 -1.06538 D47 0.88412 -0.00001 0.00000 -0.00058 -0.00058 0.88353 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009612 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-1.777701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884883 -1.021627 0.184646 2 6 0 -1.622201 -1.390050 0.644408 3 6 0 -0.532159 -0.502602 0.549362 4 6 0 -0.729998 0.767817 -0.016739 5 6 0 -2.007847 1.129086 -0.479573 6 6 0 -3.080106 0.244577 -0.379590 7 1 0 0.926457 -2.041434 0.916129 8 1 0 -3.718247 -1.718024 0.262180 9 1 0 -1.476201 -2.377266 1.079888 10 6 0 0.783301 -0.955462 1.084090 11 6 0 0.367123 1.781995 -0.199791 12 1 0 -2.162607 2.112023 -0.924159 13 1 0 -4.064531 0.535713 -0.740790 14 1 0 0.084923 2.774813 0.211593 15 8 0 1.570606 1.492500 0.510474 16 16 0 2.207572 -0.064439 0.376721 17 8 0 2.307428 -0.439587 -1.034904 18 1 0 0.623773 1.888464 -1.276458 19 1 0 0.810438 -0.806174 2.183264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426836 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 4.012654 2.644578 2.151763 3.392046 4.539859 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310873 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161783 3.404748 3.901312 3.420122 2.156450 14 H 4.820107 4.521911 3.352063 2.178133 2.750602 15 O 5.126244 4.303609 2.898891 2.468987 3.730629 16 S 5.185191 4.061535 2.779914 3.078437 4.464023 17 O 5.365274 4.377836 3.252249 3.423512 4.625010 18 H 4.786870 4.413930 3.222886 2.162276 2.852561 19 H 4.206696 2.937129 2.136436 3.112941 4.333435 6 7 8 9 10 6 C 0.000000 7 H 4.791376 0.000000 8 H 2.161225 4.701651 0.000000 9 H 3.402447 2.431536 2.475887 0.000000 10 C 4.302135 1.108170 4.639070 2.669625 0.000000 11 C 3.778805 4.022032 5.399426 4.725979 3.052085 12 H 2.150747 5.493649 4.300776 4.963978 4.703286 13 H 1.088264 5.856367 2.491022 4.301135 5.390294 14 H 4.094997 4.939715 5.886616 5.452978 3.894090 15 O 4.896800 3.614992 6.192018 4.958060 2.634654 16 S 5.350424 2.416759 6.153275 4.406110 1.822866 17 O 5.470195 2.877416 6.294886 4.747925 2.660680 18 H 4.150356 4.510338 5.850411 5.306479 3.699399 19 H 4.775838 1.773404 5.003102 2.985715 1.109598 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111108 2.603961 4.810256 0.000000 15 O 1.427114 4.047081 5.851143 1.985174 0.000000 16 S 2.670007 5.052498 6.399085 3.548839 1.687505 17 O 3.065554 5.148221 6.452873 4.101908 2.581483 18 H 1.111943 2.817447 4.908877 1.813909 2.060681 19 H 3.545997 5.197206 5.840897 4.151786 2.942785 16 17 18 19 16 S 0.000000 17 O 1.464033 0.000000 18 H 3.009194 2.883204 0.000000 19 H 2.401198 3.568188 4.389259 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 2.958286 -0.860116 0.128786 2 6 0 1.719081 -1.443549 -0.127063 3 6 0 0.559195 -0.652486 -0.243992 4 6 0 0.662680 0.741130 -0.100123 5 6 0 1.917706 1.319830 0.159966 6 6 0 3.059478 0.528736 0.272300 7 1 0 -0.770151 -2.332976 -0.046812 8 1 0 3.846462 -1.483404 0.218962 9 1 0 1.646503 -2.524576 -0.235081 10 6 0 -0.727492 -1.342882 -0.542730 11 6 0 -0.512617 1.678874 -0.171196 12 1 0 1.999659 2.400224 0.277455 13 1 0 4.025344 0.988144 0.473211 14 1 0 -0.330833 2.516385 -0.878368 15 8 0 -1.707431 1.098155 -0.692579 16 16 0 -2.201744 -0.385899 -0.059404 17 8 0 -2.225232 -0.317854 1.402857 18 1 0 -0.744499 2.090140 0.835535 19 1 0 -0.801183 -1.539182 -1.632337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489131 0.7369172 0.6156204 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234471058 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_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000136 0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081850597E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.000038298 -0.000039620 0.000031538 2 6 -0.000068477 -0.000009924 -0.000011818 3 6 0.000018449 0.000033648 -0.000013640 4 6 0.000032335 -0.000047307 0.000015477 5 6 -0.000058524 0.000004984 -0.000008858 6 6 0.000022272 0.000053904 -0.000020288 7 1 0.000010290 0.000005408 -0.000005295 8 1 -0.000005156 0.000003431 -0.000005923 9 1 0.000011397 -0.000001184 -0.000004111 10 6 -0.000017098 -0.000014756 0.000025816 11 6 -0.000007446 0.000038222 -0.000005602 12 1 0.000006119 -0.000002156 0.000005378 13 1 -0.000002961 -0.000006450 0.000006178 14 1 -0.000000415 -0.000014283 0.000001514 15 8 0.000032783 -0.000057358 -0.000020573 16 16 -0.000002381 0.000052493 -0.000026524 17 8 -0.000004209 0.000009452 0.000035824 18 1 0.000000149 -0.000014731 0.000008545 19 1 -0.000005426 0.000006225 -0.000007638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068477 RMS 0.000024785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059046 RMS 0.000011714 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.78D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.66D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00276 0.01119 0.01612 0.01783 Eigenvalues --- 0.01984 0.02079 0.02118 0.02122 0.02134 Eigenvalues --- 0.02489 0.04345 0.05204 0.06001 0.06565 Eigenvalues --- 0.07001 0.10120 0.10945 0.11465 0.12016 Eigenvalues --- 0.12710 0.15896 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21348 0.22000 0.22198 0.22673 Eigenvalues --- 0.23303 0.24603 0.29424 0.32248 0.32696 Eigenvalues --- 0.32837 0.33218 0.34180 0.34875 0.34932 Eigenvalues --- 0.34997 0.35049 0.37304 0.38232 0.41623 Eigenvalues --- 0.43015 0.43958 0.45863 0.46254 0.59901 Eigenvalues --- 0.90854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.96667204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37630 -0.31795 -0.18351 0.13989 -0.01473 Iteration 1 RMS(Cart)= 0.00038873 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00011 -0.00003 -0.00013 2.63296 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R5 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05760 R6 2.65476 -0.00002 -0.00012 -0.00001 -0.00013 2.65463 R7 2.81655 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65749 0.00003 0.00004 0.00011 0.00015 2.65763 R9 2.84449 0.00001 0.00003 0.00003 0.00006 2.84455 R10 2.63350 -0.00003 -0.00009 -0.00002 -0.00011 2.63339 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05652 R13 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R14 3.44472 0.00002 0.00011 0.00009 0.00020 3.44492 R15 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R16 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R17 2.69686 0.00000 0.00007 0.00002 0.00009 2.69695 R18 2.10127 -0.00001 -0.00005 0.00000 -0.00006 2.10121 R19 3.18892 -0.00006 -0.00013 -0.00024 -0.00037 3.18855 R20 2.76662 -0.00004 -0.00004 -0.00003 -0.00007 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00002 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00005 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05701 0.00001 -0.00001 0.00002 0.00000 2.05701 A9 2.14555 -0.00001 0.00003 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00004 0.00000 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00004 0.00013 2.16008 A12 2.03666 -0.00001 -0.00012 -0.00003 -0.00016 2.03649 A13 2.10888 -0.00001 -0.00003 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00004 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00003 0.00006 0.00009 2.09725 A19 1.93627 0.00001 0.00003 0.00004 0.00007 1.93634 A20 1.98434 0.00000 -0.00002 0.00000 -0.00001 1.98434 A21 1.91357 -0.00001 0.00002 -0.00003 -0.00001 1.91356 A22 1.89575 -0.00001 -0.00012 -0.00009 -0.00022 1.89553 A23 1.85337 0.00000 0.00013 0.00004 0.00017 1.85354 A24 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A25 1.95184 0.00000 0.00000 -0.00004 -0.00005 1.95179 A26 2.00144 0.00000 -0.00014 0.00016 0.00003 2.00146 A27 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A28 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78355 A29 1.90876 0.00001 0.00017 0.00007 0.00023 1.90899 A30 1.88250 0.00000 0.00000 -0.00012 -0.00012 1.88238 A31 2.05559 0.00001 -0.00002 0.00032 0.00031 2.05590 A32 1.69643 0.00000 0.00011 0.00015 0.00027 1.69670 A33 1.87780 -0.00001 -0.00015 -0.00005 -0.00020 1.87760 A34 1.91621 0.00000 0.00009 0.00008 0.00016 1.91637 D1 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D2 -3.13881 0.00000 -0.00003 0.00004 0.00001 -3.13880 D3 3.13925 0.00000 0.00001 -0.00005 -0.00004 3.13921 D4 0.00068 0.00000 0.00000 0.00002 0.00002 0.00069 D5 0.00156 0.00000 0.00010 0.00006 0.00016 0.00172 D6 3.14048 0.00000 0.00009 0.00007 0.00017 3.14064 D7 -3.13793 0.00000 0.00007 0.00008 0.00015 -3.13777 D8 0.00099 0.00000 0.00006 0.00009 0.00016 0.00114 D9 0.00060 -0.00001 -0.00011 -0.00011 -0.00022 0.00038 D10 3.12270 -0.00001 -0.00014 -0.00022 -0.00037 3.12233 D11 3.13918 0.00000 -0.00010 -0.00018 -0.00029 3.13889 D12 -0.02192 -0.00001 -0.00013 -0.00030 -0.00043 -0.02235 D13 -0.00227 0.00001 0.00017 0.00022 0.00038 -0.00189 D14 -3.11410 0.00001 0.00047 -0.00003 0.00044 -3.11366 D15 -3.12332 0.00001 0.00020 0.00034 0.00054 -3.12279 D16 0.04803 0.00001 0.00050 0.00009 0.00059 0.04862 D17 0.61562 0.00001 0.00025 -0.00007 0.00018 0.61579 D18 2.75833 0.00000 0.00010 -0.00016 -0.00006 2.75827 D19 -1.42592 0.00000 0.00006 -0.00012 -0.00006 -1.42598 D20 -2.54625 0.00000 0.00021 -0.00018 0.00003 -2.54623 D21 -0.40354 0.00000 0.00006 -0.00027 -0.00021 -0.40376 D22 1.69539 0.00000 0.00003 -0.00024 -0.00021 1.69518 D23 0.00365 0.00000 -0.00009 -0.00019 -0.00028 0.00337 D24 -3.13571 0.00000 -0.00017 -0.00007 -0.00023 -3.13594 D25 3.11754 0.00000 -0.00037 0.00004 -0.00032 3.11722 D26 -0.02182 0.00000 -0.00044 0.00017 -0.00027 -0.02209 D27 -2.25527 0.00000 -0.00059 0.00055 -0.00004 -2.25531 D28 -0.23511 0.00000 -0.00066 0.00057 -0.00009 -0.23520 D29 1.89698 0.00000 -0.00078 0.00051 -0.00027 1.89671 D30 0.91531 0.00000 -0.00030 0.00031 0.00001 0.91532 D31 2.93547 0.00000 -0.00037 0.00033 -0.00004 2.93543 D32 -1.21563 -0.00001 -0.00049 0.00026 -0.00022 -1.21585 D33 -0.00329 0.00000 -0.00004 0.00005 0.00001 -0.00328 D34 3.14099 0.00000 -0.00003 0.00004 0.00000 3.14099 D35 3.13607 0.00000 0.00003 -0.00008 -0.00004 3.13603 D36 -0.00284 0.00000 0.00004 -0.00009 -0.00005 -0.00289 D37 0.79624 0.00000 -0.00030 -0.00005 -0.00035 0.79589 D38 -1.18395 0.00000 -0.00040 -0.00018 -0.00057 -1.18452 D39 2.96105 0.00000 -0.00037 -0.00006 -0.00043 2.96062 D40 0.98086 0.00000 -0.00046 -0.00019 -0.00066 0.98021 D41 -1.32432 0.00000 -0.00029 -0.00004 -0.00033 -1.32466 D42 2.97867 0.00000 -0.00039 -0.00017 -0.00056 2.97811 D43 0.84868 -0.00001 0.00030 -0.00090 -0.00060 0.84808 D44 2.96392 -0.00001 0.00024 -0.00090 -0.00066 2.96326 D45 -1.30840 0.00001 0.00043 -0.00089 -0.00046 -1.30886 D46 -1.06538 0.00001 0.00012 0.00064 0.00075 -1.06462 D47 0.88353 0.00000 0.00002 0.00068 0.00070 0.88423 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-5.910838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5522 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.858 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7561 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1587 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9401 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6945 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6397 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6183 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1904 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.4296 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8323 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6739 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5178 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.191 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3638 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8595 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7764 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1983 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5899 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8408 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0387 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0565 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0345 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9173 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8615 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2557 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1301 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4247 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9533 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7522 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2724 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 158.0407 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.6993 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.8896 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1213 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1388 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2089 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6629 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6219 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2499 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2173 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4708 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6889 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4435 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.19 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6502 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1882 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9654 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6838 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1626 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6212 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -67.8353 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6559 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 56.1993 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -75.878 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 170.6654 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.6255 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.8203 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -74.9658 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -61.0417 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 50.6227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884883 -1.021627 0.184646 2 6 0 -1.622201 -1.390050 0.644408 3 6 0 -0.532159 -0.502602 0.549362 4 6 0 -0.729998 0.767817 -0.016739 5 6 0 -2.007847 1.129086 -0.479573 6 6 0 -3.080106 0.244577 -0.379590 7 1 0 0.926457 -2.041434 0.916129 8 1 0 -3.718247 -1.718024 0.262180 9 1 0 -1.476201 -2.377266 1.079888 10 6 0 0.783301 -0.955462 1.084090 11 6 0 0.367123 1.781995 -0.199791 12 1 0 -2.162607 2.112023 -0.924159 13 1 0 -4.064531 0.535713 -0.740790 14 1 0 0.084923 2.774813 0.211593 15 8 0 1.570606 1.492500 0.510474 16 16 0 2.207572 -0.064439 0.376721 17 8 0 2.307428 -0.439587 -1.034904 18 1 0 0.623773 1.888464 -1.276458 19 1 0 0.810438 -0.806174 2.183264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426836 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 4.012654 2.644578 2.151763 3.392046 4.539859 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310873 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161783 3.404748 3.901312 3.420122 2.156450 14 H 4.820107 4.521911 3.352063 2.178133 2.750602 15 O 5.126244 4.303609 2.898891 2.468987 3.730629 16 S 5.185191 4.061535 2.779914 3.078437 4.464023 17 O 5.365274 4.377836 3.252249 3.423512 4.625010 18 H 4.786870 4.413930 3.222886 2.162276 2.852561 19 H 4.206696 2.937129 2.136436 3.112941 4.333435 6 7 8 9 10 6 C 0.000000 7 H 4.791376 0.000000 8 H 2.161225 4.701651 0.000000 9 H 3.402447 2.431536 2.475887 0.000000 10 C 4.302135 1.108170 4.639070 2.669625 0.000000 11 C 3.778805 4.022032 5.399426 4.725979 3.052085 12 H 2.150747 5.493649 4.300776 4.963978 4.703286 13 H 1.088264 5.856367 2.491022 4.301135 5.390294 14 H 4.094997 4.939715 5.886616 5.452978 3.894090 15 O 4.896800 3.614992 6.192018 4.958060 2.634654 16 S 5.350424 2.416759 6.153275 4.406110 1.822866 17 O 5.470195 2.877416 6.294886 4.747925 2.660680 18 H 4.150356 4.510338 5.850411 5.306479 3.699399 19 H 4.775838 1.773404 5.003102 2.985715 1.109598 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111108 2.603961 4.810256 0.000000 15 O 1.427114 4.047081 5.851143 1.985174 0.000000 16 S 2.670007 5.052498 6.399085 3.548839 1.687505 17 O 3.065554 5.148221 6.452873 4.101908 2.581483 18 H 1.111943 2.817447 4.908877 1.813909 2.060681 19 H 3.545997 5.197206 5.840897 4.151786 2.942785 16 17 18 19 16 S 0.000000 17 O 1.464033 0.000000 18 H 3.009194 2.883204 0.000000 19 H 2.401198 3.568188 4.389259 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 2.958286 -0.860116 0.128786 2 6 0 1.719081 -1.443549 -0.127063 3 6 0 0.559195 -0.652486 -0.243992 4 6 0 0.662680 0.741130 -0.100123 5 6 0 1.917706 1.319830 0.159966 6 6 0 3.059478 0.528736 0.272300 7 1 0 -0.770151 -2.332976 -0.046812 8 1 0 3.846462 -1.483404 0.218962 9 1 0 1.646503 -2.524576 -0.235081 10 6 0 -0.727492 -1.342882 -0.542730 11 6 0 -0.512617 1.678874 -0.171196 12 1 0 1.999659 2.400224 0.277455 13 1 0 4.025344 0.988144 0.473211 14 1 0 -0.330833 2.516385 -0.878368 15 8 0 -1.707431 1.098155 -0.692579 16 16 0 -2.201744 -0.385899 -0.059404 17 8 0 -2.225232 -0.317854 1.402857 18 1 0 -0.744499 2.090140 0.835535 19 1 0 -0.801183 -1.539182 -1.632337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489131 0.7369172 0.6156204 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08306 0.39497 2 1PX -0.01645 -0.10608 0.03763 -0.05663 -0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33992 -0.14654 0.22393 0.23062 6 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 7 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 10 1PX -0.05298 0.10720 -0.06752 -0.08010 0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 13 4 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 14 1PX -0.04686 0.08877 -0.12519 -0.08307 0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 18 1PX -0.02223 -0.02264 -0.05806 -0.03069 0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33003 -0.15136 -0.27938 0.21819 22 1PX -0.01520 -0.11703 0.02937 0.05481 0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 25 7 H 1S 0.08060 0.03206 -0.02511 0.19627 -0.03724 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 29 1PX -0.04335 0.08734 0.00321 0.09112 -0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15986 0.14885 0.36716 -0.17337 -0.25601 33 1PX -0.05354 0.05723 -0.13868 -0.00997 -0.20528 34 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 39 15 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 40 1PX 0.04865 0.05267 0.17324 -0.04221 -0.06523 41 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 42 1PZ 0.11098 -0.00211 0.09470 -0.03231 0.02653 43 16 S 1S 0.57487 -0.13889 -0.09922 0.05088 0.06379 44 1PX 0.13584 0.02081 0.06349 0.10848 -0.00647 45 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 46 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 47 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 48 1D+1 -0.01471 0.00182 -0.00189 -0.00672 -0.00254 49 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 50 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 51 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 52 17 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 53 1PX 0.03152 0.00183 0.00814 0.01972 -0.00556 54 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 55 1PZ -0.27573 0.09663 0.13303 0.05799 0.00455 56 18 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 57 19 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 2 1PX -0.10784 0.12862 0.00812 -0.17035 0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 4 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX 0.04389 0.14615 0.23183 0.05532 0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 10 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12457 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 13 4 C 1S 0.03941 -0.16116 0.23354 -0.15099 0.17309 14 1PX -0.12418 -0.18619 -0.04455 0.16048 0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00946 17 5 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10954 18 1PX -0.13418 0.09428 -0.22512 -0.03827 -0.24276 19 1PY 0.01744 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05331 21 6 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 22 1PX 0.04539 0.12799 0.01357 -0.14635 -0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 24 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 26 8 H 1S 0.07435 0.17063 0.14996 -0.04160 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31418 -0.13782 0.06766 0.23355 29 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 31 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11058 32 11 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 33 1PX -0.02460 0.00780 0.20654 0.02025 0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.12787 0.19484 -0.03882 0.07556 -0.08692 39 15 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 40 1PX 0.13402 0.17673 -0.12975 -0.05776 -0.00486 41 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 42 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16499 43 16 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 44 1PX -0.10944 0.07918 0.05870 -0.00423 0.01588 45 1PY 0.01024 -0.18419 0.05592 -0.02318 -0.07841 46 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 47 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 48 1D+1 0.01157 -0.00261 -0.00681 -0.00199 -0.00783 49 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 50 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 51 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01475 52 17 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 53 1PX -0.02055 0.02327 0.01834 -0.00439 -0.00855 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 55 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 56 18 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 57 19 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 -0.00302 0.07378 0.14173 -0.09295 2 1PX -0.24331 0.02480 -0.11979 0.30302 0.07631 3 1PY 0.12545 -0.26014 -0.12061 -0.07679 0.06909 4 1PZ -0.02820 -0.02186 0.00210 0.06591 0.08581 5 2 C 1S -0.03039 0.06285 -0.06214 -0.15455 0.05207 6 1PX 0.06105 0.15241 0.19285 -0.13845 -0.11554 7 1PY 0.23951 -0.17701 0.07159 0.09979 -0.23131 8 1PZ 0.03573 0.01010 0.08633 0.03137 0.07380 9 3 C 1S -0.07657 0.01900 0.00058 0.19547 -0.12552 10 1PX 0.18178 -0.12659 -0.15691 -0.07464 0.06223 11 1PY 0.09913 0.17461 0.06680 -0.10954 -0.01084 12 1PZ 0.04979 0.00045 0.07457 0.06771 0.22040 13 4 C 1S -0.06729 0.03193 -0.10514 -0.08032 0.18429 14 1PX 0.19628 -0.14082 -0.04777 0.17802 0.01985 15 1PY -0.12915 -0.14324 -0.14404 -0.05265 0.08495 16 1PZ -0.01039 -0.09717 0.15896 0.07088 0.18053 17 5 C 1S -0.01017 0.07897 0.10520 0.12605 -0.06165 18 1PX 0.00889 0.17091 0.15501 -0.14212 -0.17786 19 1PY -0.24563 0.15297 0.00216 0.21844 -0.17683 20 1PZ -0.03416 0.01513 0.11390 0.02153 0.04556 21 6 C 1S -0.05376 -0.01526 -0.08223 -0.14433 0.08693 22 1PX -0.27344 0.05002 -0.25903 0.05897 0.13632 23 1PY -0.09298 0.24802 0.06127 -0.10815 -0.02843 24 1PZ -0.05773 0.02034 0.00874 0.01675 0.07912 25 7 H 1S 0.06523 -0.11495 0.00384 0.04905 0.30602 26 8 H 1S -0.19258 0.11036 0.01824 0.27640 -0.02808 27 9 H 1S -0.17131 0.13569 -0.09592 -0.14275 0.19518 28 10 C 1S 0.02314 -0.06458 0.06723 -0.01792 -0.00307 29 1PX -0.26114 -0.07566 0.04930 0.19623 -0.11321 30 1PY -0.07681 0.21658 0.06357 0.01970 -0.32537 31 1PZ 0.03158 0.11415 0.04812 0.26723 0.34336 32 11 C 1S 0.00092 -0.08953 -0.00250 -0.06089 -0.05579 33 1PX -0.22503 -0.08727 -0.26022 -0.14955 -0.02653 34 1PY 0.10789 -0.25413 -0.12641 0.19195 -0.25213 35 1PZ -0.15323 -0.26935 0.39429 0.01264 0.15437 36 12 H 1S -0.16358 0.14476 0.06853 0.21094 -0.16605 37 13 H 1S -0.21473 0.09413 -0.17988 -0.06751 0.13167 38 14 H 1S 0.08597 -0.06787 -0.26493 0.05022 -0.23579 39 15 O 1S -0.01348 -0.06308 -0.13137 0.05565 0.05259 40 1PX 0.19489 0.38366 0.07889 -0.09883 0.06298 41 1PY 0.28486 0.10591 -0.01690 0.24652 0.06102 42 1PZ -0.03838 -0.08485 0.38532 0.03593 0.09976 43 16 S 1S 0.13959 0.03122 -0.13676 0.06121 -0.05887 44 1PX 0.01706 0.12613 0.14346 -0.09191 0.02795 45 1PY -0.27237 -0.21309 0.10556 -0.03494 -0.09343 46 1PZ 0.05182 0.05918 0.02766 0.16324 0.09639 47 1D 0 0.01170 0.01151 -0.04008 0.02419 -0.01034 48 1D+1 0.00090 0.00125 0.01258 0.01688 0.02019 49 1D-1 0.02501 0.01158 0.01889 0.00529 -0.00948 50 1D+2 0.02423 0.04086 -0.00846 0.00941 -0.01164 51 1D-2 -0.02975 -0.00833 0.01016 -0.01160 -0.00457 52 17 O 1S -0.16612 -0.08482 0.06011 -0.22272 -0.06297 53 1PX 0.00807 0.07139 0.10990 -0.02892 0.05332 54 1PY -0.13178 -0.12264 0.10603 -0.04063 -0.08426 55 1PZ -0.13818 -0.07698 0.11362 -0.25294 -0.04329 56 18 H 1S -0.03600 -0.25331 0.23946 0.04669 0.00213 57 19 H 1S 0.01093 -0.12472 -0.00988 -0.19540 -0.18398 16 17 18 19 20 O O O O O Eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 1 1 C 1S 0.05464 0.03970 0.01138 -0.04072 -0.00539 2 1PX -0.15742 0.03213 -0.04956 0.26220 0.17568 3 1PY 0.15740 0.25611 0.00762 0.07466 -0.17753 4 1PZ 0.04932 -0.03137 -0.00441 0.03533 -0.14014 5 2 C 1S 0.00401 -0.00899 0.05980 0.02163 -0.04169 6 1PX -0.02804 -0.13748 -0.10268 -0.23813 -0.04720 7 1PY 0.18043 0.01873 0.37311 -0.18011 0.09674 8 1PZ 0.11603 -0.10370 0.01170 -0.07992 -0.12156 9 3 C 1S 0.02538 -0.04758 0.02966 0.00663 0.00634 10 1PX -0.07619 -0.00610 0.36432 0.08634 0.18921 11 1PY -0.19391 -0.26585 0.01736 -0.08001 0.05573 12 1PZ 0.14655 -0.15123 0.04918 -0.02770 -0.05491 13 4 C 1S -0.11157 -0.03535 -0.01079 -0.04476 -0.01696 14 1PX -0.12715 -0.00160 -0.05432 0.31109 0.12113 15 1PY 0.15305 0.27690 -0.01599 0.01569 -0.08969 16 1PZ 0.04613 -0.08440 0.03133 0.05761 -0.21282 17 5 C 1S 0.00296 0.05618 -0.03445 0.05025 0.01209 18 1PX 0.03176 -0.10451 -0.10405 -0.21071 0.09311 19 1PY 0.13013 0.03910 0.39653 -0.11546 -0.08549 20 1PZ 0.05445 -0.08718 0.04742 -0.04487 -0.20552 21 6 C 1S -0.01129 -0.00306 -0.05748 -0.00885 -0.03664 22 1PX -0.10664 -0.09917 0.33914 0.05892 0.01283 23 1PY -0.15467 -0.26086 -0.00855 -0.11314 0.18081 24 1PZ 0.00675 -0.09732 0.06909 -0.00682 -0.16849 25 7 H 1S 0.05405 -0.06487 0.02350 -0.25360 0.24123 26 8 H 1S -0.12506 -0.06820 -0.02708 0.10850 0.17986 27 9 H 1S -0.13525 -0.00535 -0.23202 0.15343 -0.07864 28 10 C 1S 0.00060 -0.02612 -0.03041 -0.03388 -0.01452 29 1PX 0.00849 0.20623 -0.25909 -0.17394 -0.07497 30 1PY 0.12304 0.00705 -0.14222 0.33946 -0.29135 31 1PZ 0.43068 -0.12740 -0.16172 -0.09780 0.18191 32 11 C 1S 0.03001 -0.02615 -0.01928 -0.03006 0.03369 33 1PX 0.19062 -0.03165 -0.06867 -0.19712 -0.03940 34 1PY 0.00670 -0.34807 -0.14699 0.13051 0.09446 35 1PZ -0.12063 -0.12852 0.09711 0.06206 -0.21070 36 12 H 1S 0.10141 0.03764 0.26625 -0.07180 -0.06895 37 13 H 1S -0.12014 -0.15864 0.19666 -0.00254 0.02243 38 14 H 1S 0.09818 -0.15168 -0.14023 0.00217 0.17264 39 15 O 1S 0.02720 -0.13609 -0.01931 -0.06038 -0.14732 40 1PX 0.03626 0.36459 0.12689 0.12687 0.10458 41 1PY -0.22161 -0.09981 -0.01963 0.00665 -0.19930 42 1PZ -0.20649 0.20015 0.07635 0.06899 0.22105 43 16 S 1S -0.03949 -0.02816 0.02114 0.04179 -0.00753 44 1PX 0.23761 -0.01191 0.02535 0.27391 0.11929 45 1PY -0.04582 0.13397 -0.10278 -0.12508 0.22778 46 1PZ -0.11306 0.13496 -0.06307 -0.14828 -0.03732 47 1D 0 -0.04039 0.03152 -0.01530 -0.04637 -0.04468 48 1D+1 0.02352 -0.00644 -0.00734 0.01912 0.03094 49 1D-1 -0.04105 0.02024 0.00084 0.00568 0.02721 50 1D+2 0.00526 0.00464 -0.00794 0.01644 -0.03129 51 1D-2 -0.00396 0.03981 0.00215 -0.01108 0.01691 52 17 O 1S 0.14513 -0.12441 0.05675 0.13650 0.04449 53 1PX 0.20330 -0.01549 0.00631 0.25568 0.17070 54 1PY -0.07113 0.11780 -0.07575 -0.07619 0.30088 55 1PZ 0.24524 -0.20499 0.09656 0.26307 0.11615 56 18 H 1S -0.08350 -0.18744 0.02464 0.09058 -0.09161 57 19 H 1S -0.30529 0.05969 0.12672 0.01836 -0.09887 21 22 23 24 25 O O O O O Eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 1 1 C 1S -0.01658 -0.02116 0.00151 0.01024 -0.00236 2 1PX -0.23399 -0.17812 0.05846 0.16914 0.06877 3 1PY 0.10815 -0.06183 -0.29755 0.16194 -0.00627 4 1PZ -0.29172 0.26627 -0.04694 0.04078 -0.16262 5 2 C 1S 0.04125 0.02061 -0.01017 -0.00512 0.02298 6 1PX 0.25941 0.07934 -0.03992 -0.16557 -0.05782 7 1PY 0.01058 0.02249 0.27508 -0.14901 0.05379 8 1PZ -0.18950 0.27456 -0.02763 -0.05839 -0.09591 9 3 C 1S -0.03738 -0.03125 0.00376 -0.00328 -0.00306 10 1PX -0.13703 -0.06057 0.08429 0.15819 0.04156 11 1PY 0.06212 0.00218 -0.24924 0.16844 -0.06970 12 1PZ -0.18378 0.15805 -0.05272 0.01558 0.05087 13 4 C 1S 0.04706 0.01117 -0.00523 0.00799 -0.00022 14 1PX 0.09691 0.12350 -0.00575 -0.23334 -0.05352 15 1PY 0.05387 -0.00136 0.24314 -0.16771 0.06800 16 1PZ -0.15172 0.16551 0.06084 -0.02808 0.09725 17 5 C 1S -0.04160 -0.01936 -0.00737 -0.00496 0.00362 18 1PX -0.14901 -0.18901 0.04440 0.21605 0.02493 19 1PY 0.11656 -0.03464 -0.27540 0.15490 -0.02482 20 1PZ -0.24573 0.20430 0.00442 0.07734 -0.03247 21 6 C 1S 0.03194 0.00634 -0.00457 -0.00438 0.00005 22 1PX 0.26949 0.13480 -0.03549 -0.20348 -0.00264 23 1PY -0.03403 0.01487 0.30058 -0.15588 0.03946 24 1PZ -0.22376 0.31818 0.01995 -0.03055 -0.14668 25 7 H 1S -0.00222 -0.05196 -0.07929 0.03762 -0.03536 26 8 H 1S -0.23273 -0.08423 0.18063 0.04753 0.04077 27 9 H 1S 0.01510 -0.03296 -0.23083 0.13970 -0.02477 28 10 C 1S 0.05468 0.04809 -0.01804 -0.07788 0.05633 29 1PX 0.06051 0.03717 0.11382 -0.13467 -0.17686 30 1PY 0.09919 0.04255 0.03529 -0.18273 0.14180 31 1PZ 0.11262 -0.12759 -0.09866 -0.15955 0.09703 32 11 C 1S -0.06966 -0.04668 0.03264 0.01057 -0.00485 33 1PX -0.01898 -0.01824 0.13535 0.11578 0.00347 34 1PY 0.06459 0.11035 -0.10193 0.00707 -0.10407 35 1PZ 0.10586 -0.21401 0.12716 0.05947 0.16499 36 12 H 1S 0.03852 -0.03100 -0.23292 0.14917 -0.02523 37 13 H 1S 0.16567 0.15301 0.07958 -0.21479 -0.01145 38 14 H 1S -0.05397 0.14632 -0.09943 0.00089 -0.16342 39 15 O 1S 0.06517 -0.05627 0.08639 0.06901 0.04304 40 1PX -0.20567 0.04235 0.00892 -0.13897 0.07820 41 1PY 0.19505 0.05022 -0.06498 0.03395 0.19485 42 1PZ 0.07117 0.01275 -0.19529 -0.18893 -0.44429 43 16 S 1S -0.11109 -0.08433 -0.09970 -0.11546 0.04814 44 1PX 0.17662 0.15152 0.11487 0.15273 -0.00090 45 1PY -0.00023 0.20648 -0.06095 0.02302 -0.05072 46 1PZ 0.13602 0.09707 0.11377 0.11723 -0.05919 47 1D 0 0.01555 0.03483 0.07222 0.07276 0.01317 48 1D+1 0.05750 0.03654 0.04260 0.08104 -0.03579 49 1D-1 0.01318 0.08363 -0.05159 0.00805 0.17117 50 1D+2 -0.00036 0.00937 -0.00058 -0.01303 0.07024 51 1D-2 -0.02361 -0.01098 0.01919 -0.00452 -0.08105 52 17 O 1S -0.06555 -0.05868 -0.06801 -0.06831 0.01247 53 1PX 0.32801 0.26654 0.29668 0.48068 -0.16433 54 1PY 0.00461 0.41231 -0.23199 0.03326 0.65655 55 1PZ -0.11313 -0.15891 -0.19379 -0.20777 -0.02825 56 18 H 1S 0.05647 -0.13605 0.05819 0.04188 0.11005 57 19 H 1S -0.07192 0.11258 0.05350 0.11169 -0.05600 26 27 28 29 30 O O O O V Eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 0.00405 1 1 C 1S 0.00594 -0.00206 -0.00236 0.01216 -0.00108 2 1PX 0.03918 -0.03913 0.07768 -0.03478 -0.08363 3 1PY -0.04123 -0.02347 0.03884 -0.00305 -0.04618 4 1PZ 0.09562 0.27793 -0.41925 -0.03818 0.51440 5 2 C 1S 0.03084 0.00528 0.00606 -0.03497 -0.00181 6 1PX -0.11878 -0.10239 -0.01878 0.05435 0.07719 7 1PY 0.07085 -0.04969 -0.00228 -0.02630 0.03842 8 1PZ 0.06734 0.55950 0.03085 0.10113 -0.44440 9 3 C 1S -0.00618 -0.00271 -0.00335 0.02588 -0.00145 10 1PX 0.06077 -0.02691 -0.05989 -0.10850 0.01655 11 1PY -0.11489 -0.01981 -0.03648 -0.03258 0.01120 12 1PZ 0.00665 0.25476 0.47452 0.08428 -0.07279 13 4 C 1S 0.07196 -0.00911 -0.00268 0.01920 -0.00116 14 1PX -0.20288 0.04912 -0.08396 -0.00564 -0.08269 15 1PY 0.19672 0.01843 -0.04436 -0.01644 -0.05123 16 1PZ -0.10144 -0.24607 0.48662 0.07976 0.51385 17 5 C 1S -0.01554 0.00020 -0.00342 0.01317 -0.00119 18 1PX 0.10809 0.09056 0.00051 -0.02034 0.07715 19 1PY -0.03312 0.05392 -0.00472 0.00451 0.04422 20 1PZ -0.02800 -0.55295 0.04288 -0.06109 -0.46105 21 6 C 1S 0.01536 -0.00116 0.00075 0.00014 0.00024 22 1PX -0.09865 0.04876 0.06448 0.03324 0.00666 23 1PY 0.05103 0.02494 0.04020 0.00703 0.00255 24 1PZ 0.02581 -0.29258 -0.42343 -0.11316 -0.03879 25 7 H 1S -0.07878 -0.04597 -0.07268 0.02250 0.00359 26 8 H 1S 0.06422 0.00329 0.00482 -0.02359 -0.00004 27 9 H 1S -0.04747 0.00323 0.00295 -0.00869 -0.00040 28 10 C 1S 0.03102 0.01537 0.01687 -0.12834 -0.01444 29 1PX -0.14511 -0.03406 -0.02734 0.32346 0.02991 30 1PY 0.13332 0.04035 0.03887 -0.19120 -0.02368 31 1PZ 0.01021 -0.06769 -0.12082 -0.10286 -0.00747 32 11 C 1S -0.00103 0.00158 -0.00696 0.02294 -0.01012 33 1PX 0.14823 -0.00928 0.05276 -0.11526 0.02210 34 1PY -0.17802 0.00286 0.03787 -0.08568 0.01118 35 1PZ -0.13804 0.09480 -0.15364 -0.01144 -0.00583 36 12 H 1S -0.04335 0.00076 -0.00095 0.00288 -0.00039 37 13 H 1S -0.04601 -0.00123 -0.00379 0.01303 -0.00062 38 14 H 1S -0.02168 -0.05511 0.13164 -0.05855 0.06209 39 15 O 1S 0.01703 0.01642 -0.00787 -0.06164 0.00510 40 1PX -0.40903 0.01571 -0.03139 0.09105 0.01636 41 1PY 0.48368 -0.05341 -0.02430 0.14337 0.01780 42 1PZ 0.41151 -0.05381 0.13883 -0.14542 -0.00403 43 16 S 1S 0.09205 -0.07602 -0.07283 0.39560 0.02805 44 1PX -0.02047 0.04076 0.04099 -0.42211 0.05038 45 1PY -0.06579 0.00554 0.05863 -0.04982 -0.00223 46 1PZ -0.02983 0.03702 0.04708 -0.23837 0.03863 47 1D 0 -0.08853 0.02799 0.00684 -0.03486 -0.02205 48 1D+1 0.03623 -0.02726 -0.02523 0.18467 -0.00366 49 1D-1 0.07223 -0.00581 -0.02275 0.01697 -0.00023 50 1D+2 -0.00489 0.00142 -0.01435 0.02494 -0.00073 51 1D-2 -0.06171 -0.00163 0.00705 0.05824 0.00433 52 17 O 1S 0.02333 -0.00976 -0.00884 0.03846 -0.01317 53 1PX 0.06105 -0.05396 -0.05372 0.43900 -0.02342 54 1PY 0.08901 -0.01709 -0.09509 0.03752 0.00379 55 1PZ 0.17586 -0.07775 -0.04286 0.24069 0.03936 56 18 H 1S -0.21825 0.08684 -0.14810 0.00812 -0.07378 57 19 H 1S -0.00478 0.06600 0.11843 0.02961 -0.00795 31 32 33 34 35 V V V V V Eigenvalues -- 0.00550 0.01026 0.02674 0.04945 0.09008 1 1 C 1S -0.00049 -0.00404 0.00271 -0.00773 -0.00116 2 1PX 0.03350 0.00772 0.01746 0.00115 -0.06868 3 1PY 0.01910 0.00415 0.01028 0.00149 -0.03968 4 1PZ -0.19476 -0.00821 -0.11534 0.04659 0.41511 5 2 C 1S 0.00982 0.00552 -0.02769 0.03288 -0.00093 6 1PX 0.04303 -0.00986 0.03400 -0.03363 0.06838 7 1PY 0.03512 0.00767 -0.02000 0.02392 0.03177 8 1PZ -0.32987 0.01992 -0.00052 -0.00751 -0.39543 9 3 C 1S -0.00096 -0.06290 -0.00176 -0.00780 -0.00229 10 1PX -0.10055 0.06211 0.01239 -0.00053 -0.06467 11 1PY -0.05375 0.00628 -0.00169 0.03550 -0.04428 12 1PZ 0.55762 -0.00093 0.13381 -0.03683 0.39053 13 4 C 1S -0.00432 0.02043 0.01718 -0.03488 0.00854 14 1PX 0.03545 -0.02323 0.01494 0.02959 0.05434 15 1PY 0.02282 0.00299 -0.00063 0.00369 0.03243 16 1PZ -0.21431 -0.01360 -0.07720 0.00075 -0.37389 17 5 C 1S 0.00702 0.01640 -0.02349 0.00004 -0.00041 18 1PX 0.04759 -0.01919 0.03776 -0.00615 -0.06587 19 1PY 0.02863 -0.00497 0.01616 -0.00567 -0.03683 20 1PZ -0.33219 0.01785 -0.05245 0.04496 0.38886 21 6 C 1S -0.00229 -0.00464 0.00393 -0.00343 0.00270 22 1PX -0.08481 0.00605 -0.02715 0.01281 0.06577 23 1PY -0.04952 -0.00004 -0.01136 0.00636 0.03667 24 1PZ 0.53043 -0.01080 0.14312 -0.06218 -0.41108 25 7 H 1S -0.04241 0.05046 -0.06547 0.00131 -0.05839 26 8 H 1S 0.00144 0.00237 -0.00689 0.00943 0.00001 27 9 H 1S -0.00091 -0.00210 0.00056 0.00740 -0.00439 28 10 C 1S 0.04192 -0.02152 -0.14870 0.17887 -0.02370 29 1PX -0.07306 0.08261 0.28109 -0.28669 0.03625 30 1PY 0.05230 -0.06319 -0.18585 0.21433 -0.03523 31 1PZ 0.01149 -0.02058 -0.12856 0.09895 0.00264 32 11 C 1S 0.02109 0.06270 -0.07725 -0.01023 0.00520 33 1PX -0.04748 -0.19480 0.16022 0.05466 -0.01842 34 1PY -0.02980 -0.11443 0.09682 0.00582 -0.00369 35 1PZ -0.00785 -0.06625 0.06291 0.00669 -0.02495 36 12 H 1S -0.00139 0.00325 0.00173 -0.00247 0.00252 37 13 H 1S 0.00189 0.00293 -0.00590 -0.00042 -0.00050 38 14 H 1S -0.03057 -0.07757 -0.00246 -0.00187 -0.05334 39 15 O 1S -0.02742 -0.19534 0.09606 0.02882 -0.00369 40 1PX -0.01069 -0.08491 0.06145 0.09905 -0.02619 41 1PY -0.00699 0.31162 0.01403 -0.09021 -0.00889 42 1PZ -0.01841 -0.31381 -0.00992 -0.08194 -0.00257 43 16 S 1S -0.04844 0.15620 0.21154 -0.01735 0.00631 44 1PX -0.13006 0.35298 0.34411 -0.44891 0.03235 45 1PY 0.10333 0.61420 -0.26927 0.26646 -0.03812 46 1PZ -0.07152 0.02032 0.47108 0.53100 -0.00221 47 1D 0 0.04031 0.00044 -0.24790 -0.31387 0.00637 48 1D+1 0.01365 -0.02227 -0.02920 -0.00503 0.00500 49 1D-1 -0.00411 -0.04483 -0.01498 -0.04532 -0.00873 50 1D+2 0.02194 0.07893 -0.05856 0.07626 -0.01683 51 1D-2 -0.01807 -0.10460 0.08843 -0.08302 0.01959 52 17 O 1S 0.02200 -0.03526 -0.14034 -0.13222 -0.00008 53 1PX 0.04835 -0.15245 -0.13767 0.16210 -0.01348 54 1PY -0.04944 -0.26826 0.13944 -0.07359 0.01527 55 1PZ -0.06195 0.15946 0.35153 0.24814 0.00154 56 18 H 1S 0.03244 0.01187 0.02479 0.03099 0.06627 57 19 H 1S 0.08354 0.01200 0.06771 0.07372 0.07672 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12331 0.13721 0.16165 0.17056 1 1 C 1S -0.01101 -0.07196 0.03406 0.07866 -0.00029 2 1PX 0.03523 0.12880 -0.09095 0.03899 0.27388 3 1PY 0.04164 0.02931 -0.16660 0.23888 0.01788 4 1PZ 0.02188 0.02296 -0.02739 0.03173 0.04295 5 2 C 1S 0.00193 -0.04414 -0.11843 -0.01324 -0.01710 6 1PX 0.03507 0.21327 0.03181 0.03003 0.40097 7 1PY 0.02413 -0.03626 -0.16013 0.16473 -0.12011 8 1PZ -0.00658 0.03319 -0.01311 0.01239 0.06384 9 3 C 1S 0.00244 -0.13310 0.25393 0.33365 0.29899 10 1PX 0.11100 0.39220 -0.24496 -0.20914 0.11028 11 1PY 0.15784 0.04531 -0.30196 0.34943 -0.23297 12 1PZ 0.05401 0.06510 -0.06175 0.01229 -0.02655 13 4 C 1S 0.03704 -0.14600 -0.19068 -0.32199 0.27637 14 1PX 0.08681 0.39238 0.18572 0.26295 0.04744 15 1PY 0.14501 -0.20514 -0.29525 0.31501 0.22445 16 1PZ -0.00524 0.04507 -0.01093 0.06856 0.04552 17 5 C 1S -0.11147 -0.02012 0.08138 0.02067 -0.00703 18 1PX 0.13666 0.19974 -0.02470 0.01493 0.32447 19 1PY 0.07657 -0.03078 -0.11995 0.17272 0.05828 20 1PZ 0.04750 0.02906 -0.01012 0.02084 0.05285 21 6 C 1S 0.01195 -0.07693 -0.01276 -0.08160 0.01219 22 1PX -0.00218 0.13329 0.05172 0.01199 0.21953 23 1PY 0.04244 -0.08260 -0.16555 0.23703 -0.00763 24 1PZ -0.01047 0.01436 -0.00978 0.02199 0.03764 25 7 H 1S 0.07502 0.03020 -0.11417 0.09969 -0.18475 26 8 H 1S 0.00509 -0.06115 -0.07503 0.04624 -0.25490 27 9 H 1S 0.04401 0.03190 -0.09227 0.22775 -0.07209 28 10 C 1S 0.04756 0.15861 -0.12961 -0.11668 -0.00156 29 1PX 0.10296 0.28268 -0.31863 -0.12240 -0.14072 30 1PY 0.07765 0.21051 -0.25456 -0.06691 -0.14809 31 1PZ 0.02739 0.11555 -0.10930 -0.12324 0.06921 32 11 C 1S -0.20840 0.26233 0.11232 0.17954 -0.05425 33 1PX 0.46531 0.22396 0.39106 0.04943 -0.18620 34 1PY 0.34455 -0.36810 -0.16025 -0.13909 0.12234 35 1PZ 0.17169 -0.02769 0.04838 -0.04652 -0.04126 36 12 H 1S -0.02876 0.05691 0.07948 -0.23621 -0.08768 37 13 H 1S -0.04965 -0.04747 0.06109 -0.05963 -0.24850 38 14 H 1S -0.11924 0.03532 -0.00190 -0.08236 -0.04751 39 15 O 1S 0.11421 -0.00405 0.03710 -0.01928 -0.02166 40 1PX 0.42215 -0.12127 0.08088 -0.07702 0.00204 41 1PY 0.23379 0.00199 0.10946 0.00078 -0.04030 42 1PZ 0.15937 -0.00884 0.03370 -0.03084 -0.02153 43 16 S 1S 0.06130 -0.01377 0.02297 0.00239 -0.00772 44 1PX -0.00243 -0.02053 0.03827 0.03062 -0.01088 45 1PY 0.21499 -0.05894 0.09869 -0.01663 0.01882 46 1PZ -0.16304 -0.00968 -0.02262 0.02075 0.00826 47 1D 0 0.08448 -0.00312 0.01741 0.00183 -0.01059 48 1D+1 0.05080 0.01927 0.00151 -0.01616 -0.04300 49 1D-1 0.15526 -0.01982 0.11116 -0.03157 -0.03486 50 1D+2 0.18504 0.02244 0.00591 -0.07871 -0.07600 51 1D-2 -0.03941 -0.00455 -0.08048 0.01991 -0.05417 52 17 O 1S 0.02705 0.00562 0.00028 -0.00541 -0.00037 53 1PX -0.00642 0.00144 -0.00830 -0.00552 0.01527 54 1PY -0.10394 0.01982 -0.05517 0.01345 0.00138 55 1PZ -0.02374 -0.01715 0.01070 0.01045 -0.00189 56 18 H 1S -0.02367 0.01108 0.02060 -0.03712 -0.00469 57 19 H 1S 0.00952 0.07400 -0.09773 -0.06618 0.04668 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17826 0.18007 0.18553 0.19296 1 1 C 1S 0.10761 -0.14118 0.12524 -0.17598 0.01803 2 1PX 0.11846 0.03403 -0.22540 0.30312 -0.01287 3 1PY 0.44983 -0.18150 -0.01971 0.09945 -0.03738 4 1PZ 0.05713 -0.01810 -0.05002 0.05522 -0.00018 5 2 C 1S -0.00187 -0.14199 -0.02585 0.34236 -0.03829 6 1PX 0.21982 0.20911 -0.32152 0.07884 0.00770 7 1PY 0.04373 -0.13462 -0.00066 0.31553 -0.03184 8 1PZ 0.04880 0.03925 -0.02163 0.05081 -0.01374 9 3 C 1S -0.07494 0.29522 -0.10729 -0.13086 0.06470 10 1PX 0.05672 0.27085 -0.16024 -0.22790 0.01118 11 1PY -0.27542 0.13182 0.10812 0.12830 0.00918 12 1PZ -0.03707 0.00975 -0.09466 -0.04481 0.03942 13 4 C 1S 0.03205 -0.32650 0.12185 -0.17319 0.00629 14 1PX -0.08081 -0.22213 0.23049 -0.21989 0.04728 15 1PY -0.30515 0.13153 0.05437 -0.07784 0.08537 16 1PZ -0.03950 -0.01022 0.07093 -0.04839 -0.08336 17 5 C 1S -0.05120 0.05369 -0.11262 0.35596 -0.02633 18 1PX -0.30864 -0.34625 0.21658 0.02297 0.01577 19 1PY 0.13545 -0.00860 0.08909 -0.31209 0.04026 20 1PZ -0.03827 -0.06284 0.03385 -0.02263 0.04326 21 6 C 1S -0.07590 0.18681 -0.05043 -0.18016 0.03736 22 1PX -0.16274 -0.22057 0.03414 0.28374 -0.00296 23 1PY 0.49735 -0.12608 0.00713 -0.13492 -0.00055 24 1PZ 0.01978 -0.04398 0.01108 0.03303 -0.01346 25 7 H 1S -0.20461 -0.10991 -0.40355 -0.09987 0.04894 26 8 H 1S 0.08050 -0.02280 0.08551 -0.05718 -0.02549 27 9 H 1S 0.08412 0.00292 0.00704 0.05336 -0.00290 28 10 C 1S 0.04695 -0.07313 -0.02149 -0.03722 -0.03648 29 1PX -0.01531 0.01552 -0.00416 -0.00157 -0.01107 30 1PY -0.10095 -0.02097 -0.20937 -0.08470 0.00988 31 1PZ 0.12191 0.28601 0.42596 0.12006 -0.02894 32 11 C 1S -0.04347 0.07937 0.01435 -0.01243 -0.06551 33 1PX 0.08233 0.00340 -0.00264 0.05200 -0.15897 34 1PY -0.04939 0.06893 -0.05196 0.03370 -0.18570 35 1PZ 0.03719 0.01592 -0.00329 0.07846 0.57960 36 12 H 1S -0.08197 -0.00216 -0.01835 0.02268 -0.03094 37 13 H 1S -0.00966 0.12482 0.00430 -0.05967 -0.02461 38 14 H 1S 0.08685 -0.10517 0.02634 0.03405 0.56628 39 15 O 1S 0.01395 0.00090 -0.00848 0.01578 0.00828 40 1PX 0.03236 -0.00006 -0.00389 0.02925 0.01794 41 1PY 0.01509 -0.00383 -0.00029 0.01876 -0.00821 42 1PZ 0.01659 -0.00169 -0.00581 0.01004 -0.05396 43 16 S 1S 0.00011 -0.00733 -0.00710 0.00270 0.00361 44 1PX -0.00200 0.00569 0.02294 0.02222 0.00913 45 1PY 0.02252 0.00278 0.00946 0.00711 0.01404 46 1PZ -0.01776 -0.01779 -0.03481 -0.01380 0.01722 47 1D 0 -0.00071 0.00550 0.01246 0.01060 0.00118 48 1D+1 0.04159 0.09513 0.18392 0.14838 0.06250 49 1D-1 0.06133 -0.03923 -0.04886 0.02844 0.12786 50 1D+2 0.03103 0.00128 -0.01976 0.04212 0.13009 51 1D-2 -0.05885 -0.00458 -0.01528 0.04673 -0.01665 52 17 O 1S 0.00419 0.00529 0.00931 0.00256 -0.00536 53 1PX -0.00727 -0.02225 -0.04625 -0.03904 -0.01598 54 1PY -0.02153 0.00947 0.00683 -0.00598 -0.02951 55 1PZ -0.00674 -0.01108 -0.01838 -0.00311 0.01403 56 18 H 1S 0.03604 -0.10217 0.00760 -0.05971 -0.44326 57 19 H 1S 0.07780 0.34919 0.42208 0.13479 0.00062 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20675 0.20926 0.21084 1 1 C 1S 0.45549 0.06968 -0.06233 -0.05559 0.04994 2 1PX -0.06852 0.04603 0.02491 -0.05135 -0.00854 3 1PY 0.05116 -0.06256 0.03311 0.09627 -0.03985 4 1PZ -0.00357 0.00133 0.00698 0.00077 -0.00361 5 2 C 1S -0.25832 0.00276 0.18246 -0.25944 -0.06491 6 1PX -0.14589 0.00063 0.01529 0.14398 -0.02465 7 1PY -0.13073 -0.06867 -0.10851 0.22407 -0.02640 8 1PZ -0.03836 -0.00372 -0.00817 0.04196 -0.01036 9 3 C 1S 0.00979 0.06786 -0.04825 0.11858 -0.00562 10 1PX 0.13113 -0.00225 -0.11375 0.00994 0.12627 11 1PY -0.09534 -0.01817 -0.10996 -0.14763 0.07189 12 1PZ 0.01245 -0.01416 -0.02631 -0.01264 0.04321 13 4 C 1S -0.00572 -0.02141 0.07140 0.09666 -0.01430 14 1PX -0.15149 -0.03122 0.11761 0.02877 -0.03865 15 1PY -0.07241 0.05023 -0.13236 0.11363 0.03542 16 1PZ -0.03654 0.02417 -0.00177 0.01689 -0.00230 17 5 C 1S 0.30427 0.06313 -0.11072 -0.27073 0.07688 18 1PX 0.10381 -0.01528 -0.05880 0.10484 0.02017 19 1PY -0.07342 0.08553 0.08921 -0.33388 0.06119 20 1PZ 0.01324 -0.00164 0.00062 -0.01580 0.00902 21 6 C 1S -0.39691 0.05313 0.17879 -0.15664 -0.06689 22 1PX 0.10785 0.02451 0.02442 -0.05997 -0.05308 23 1PY 0.07328 0.01578 0.10258 -0.00500 -0.05588 24 1PZ 0.02130 0.00771 0.01347 -0.01038 -0.01405 25 7 H 1S 0.18600 0.24690 0.21061 0.08997 -0.27109 26 8 H 1S -0.28009 -0.12159 0.05265 0.12006 -0.05332 27 9 H 1S 0.06493 -0.07433 -0.24562 0.40413 0.03577 28 10 C 1S -0.13010 -0.19643 -0.12566 -0.08928 0.36074 29 1PX 0.00378 -0.06059 -0.12148 -0.10821 0.02245 30 1PY 0.15935 0.15425 0.14950 0.05603 -0.13917 31 1PZ 0.04175 0.01495 -0.03083 -0.01974 -0.15019 32 11 C 1S 0.10277 -0.36135 0.26216 -0.04381 0.09892 33 1PX -0.01178 0.03641 0.02076 -0.05926 -0.07269 34 1PY 0.14770 -0.24906 0.14539 0.02047 0.06908 35 1PZ 0.05229 -0.18740 0.07770 -0.00925 -0.04828 36 12 H 1S -0.17609 -0.13639 0.01725 0.48395 -0.10904 37 13 H 1S 0.19748 -0.06577 -0.20132 0.16084 0.11869 38 14 H 1S -0.12316 0.28242 -0.22141 0.00707 -0.11332 39 15 O 1S 0.00694 -0.00508 -0.00173 -0.00833 0.00187 40 1PX 0.00825 -0.01378 -0.01147 -0.00021 -0.05351 41 1PY 0.00386 0.00588 0.03109 0.00034 -0.11400 42 1PZ -0.00110 0.02863 -0.02993 -0.01195 -0.02248 43 16 S 1S -0.00294 -0.02083 -0.01508 -0.01214 -0.03701 44 1PX -0.00183 0.04280 0.03348 0.01944 0.02016 45 1PY -0.00572 0.00423 0.01539 0.01460 -0.00253 46 1PZ 0.00386 0.00964 0.02737 0.01600 0.04609 47 1D 0 0.00953 -0.01345 0.02019 -0.00223 -0.11666 48 1D+1 -0.00150 0.38321 0.41422 0.23806 0.59336 49 1D-1 -0.07870 0.12764 -0.29181 -0.06786 0.29652 50 1D+2 0.03624 0.12688 0.03588 0.00806 0.07670 51 1D-2 0.06777 0.18248 0.33889 0.13836 0.04819 52 17 O 1S -0.00114 -0.00043 -0.00367 -0.00175 0.00418 53 1PX -0.00088 -0.09388 -0.09325 -0.05301 -0.11227 54 1PY 0.02210 -0.02762 0.06378 0.01226 -0.06159 55 1PZ 0.00215 -0.00771 -0.00220 -0.00295 -0.03288 56 18 H 1S -0.15590 0.48053 -0.27449 0.01189 -0.05287 57 19 H 1S 0.14029 0.15308 0.06566 0.03648 -0.36046 51 52 53 54 55 V V V V V Eigenvalues -- 0.21692 0.22033 0.22254 0.22630 0.22871 1 1 C 1S -0.01213 -0.34650 -0.07647 -0.09009 0.00468 2 1PX -0.06369 -0.25419 -0.23262 0.27798 -0.00371 3 1PY 0.04581 0.25055 -0.15942 -0.22685 0.00926 4 1PZ -0.00668 -0.01971 -0.05252 0.02453 -0.00115 5 2 C 1S 0.01553 0.01524 -0.33758 0.02234 -0.00376 6 1PX -0.01225 0.18880 -0.03414 0.04640 0.00560 7 1PY -0.02542 -0.10285 0.24122 0.33861 -0.01682 8 1PZ -0.00334 0.02149 0.01457 0.03909 0.00462 9 3 C 1S -0.01066 0.07260 -0.04646 -0.13586 0.03012 10 1PX -0.04922 0.04652 0.07598 -0.15371 0.00488 11 1PY -0.04117 -0.12977 -0.13910 -0.14758 0.01265 12 1PZ -0.01756 -0.00464 0.00079 -0.04285 -0.01490 13 4 C 1S 0.03333 0.08561 0.01155 0.17375 -0.00908 14 1PX 0.02278 -0.01751 -0.10188 0.13449 0.01610 15 1PY -0.02015 -0.00231 -0.14112 -0.13555 0.02189 16 1PZ 0.01256 -0.00327 -0.03009 0.01072 0.01332 17 5 C 1S -0.05759 0.22138 0.19279 -0.04456 -0.01998 18 1PX -0.00712 0.20000 -0.06735 0.04584 0.00343 19 1PY -0.06486 0.14204 0.11282 0.33114 -0.01241 20 1PZ -0.01097 0.04718 0.00007 0.03836 -0.00296 21 6 C 1S 0.06351 -0.21765 0.28727 0.04845 -0.00426 22 1PX 0.10356 -0.01250 0.31074 -0.33228 -0.00311 23 1PY 0.07446 -0.24083 -0.02750 -0.20448 0.00938 24 1PZ 0.02509 -0.02493 0.04880 -0.07292 0.00091 25 7 H 1S 0.20015 0.07227 -0.02041 0.07837 -0.12374 26 8 H 1S 0.07941 0.53281 0.13681 -0.23580 0.00353 27 9 H 1S -0.04463 -0.09336 0.42866 0.26125 -0.00629 28 10 C 1S -0.23716 -0.06972 0.02274 -0.11231 0.06649 29 1PX 0.05073 -0.03913 -0.00167 -0.02973 -0.04615 30 1PY 0.10237 0.04064 0.01251 0.04833 -0.09780 31 1PZ 0.05331 0.00043 -0.00238 0.03041 0.06713 32 11 C 1S 0.17492 -0.02483 0.01046 0.07774 0.05080 33 1PX -0.08634 -0.02296 0.01780 -0.00042 -0.03423 34 1PY 0.08820 0.02481 0.03281 0.03147 -0.00822 35 1PZ -0.06093 0.00444 0.00393 0.01043 -0.04862 36 12 H 1S 0.10485 -0.28709 -0.21114 -0.23828 0.02459 37 13 H 1S -0.15957 0.24876 -0.42570 0.29464 0.00136 38 14 H 1S -0.17310 0.01320 -0.01952 -0.05307 -0.04602 39 15 O 1S 0.00380 -0.00051 0.00521 -0.00188 -0.01118 40 1PX -0.08837 0.00524 0.00554 -0.00962 -0.09862 41 1PY -0.15415 -0.00104 0.00486 -0.00388 0.00221 42 1PZ -0.02226 -0.00165 0.00915 -0.01505 -0.01533 43 16 S 1S -0.02432 -0.00221 -0.00124 -0.00187 -0.01071 44 1PX 0.01682 0.00304 -0.00228 0.00419 -0.00177 45 1PY -0.04581 0.00504 -0.00185 0.00543 0.02210 46 1PZ 0.02599 0.00382 0.00018 0.00218 0.00253 47 1D 0 -0.12752 -0.00046 0.00643 -0.01244 -0.02898 48 1D+1 -0.01237 0.00947 0.01402 -0.03449 -0.36769 49 1D-1 0.74677 0.01598 -0.07084 0.11106 0.23852 50 1D+2 -0.07309 -0.00056 0.07421 -0.08195 0.49389 51 1D-2 -0.19949 0.03489 0.01648 0.05818 0.70627 52 17 O 1S 0.00221 -0.00105 0.00021 -0.00049 0.00033 53 1PX 0.00000 -0.00345 -0.00160 0.00319 0.06051 54 1PY -0.13145 -0.00280 0.01382 -0.01865 -0.03988 55 1PZ -0.01274 0.00170 -0.00105 0.00145 0.00150 56 18 H 1S -0.09718 0.00492 -0.01153 -0.05911 0.00074 57 19 H 1S 0.19736 0.04369 -0.01649 0.08841 -0.00048 56 57 V V Eigenvalues -- 0.23395 0.26673 1 1 C 1S -0.02209 0.00197 2 1PX 0.03766 -0.00219 3 1PY -0.00235 -0.00082 4 1PZ 0.00605 -0.00064 5 2 C 1S 0.03105 -0.00366 6 1PX 0.01936 -0.00164 7 1PY 0.02785 -0.00316 8 1PZ 0.00534 0.00050 9 3 C 1S 0.01715 -0.00380 10 1PX -0.06952 0.01398 11 1PY -0.02279 0.00177 12 1PZ -0.01083 -0.00317 13 4 C 1S 0.03279 0.00311 14 1PX 0.03774 -0.00293 15 1PY 0.00758 0.00121 16 1PZ 0.01584 0.00303 17 5 C 1S -0.03340 0.00011 18 1PX 0.02108 -0.00007 19 1PY 0.02415 0.00062 20 1PZ 0.00313 -0.00065 21 6 C 1S -0.00554 0.00033 22 1PX -0.04546 0.00062 23 1PY -0.01735 0.00057 24 1PZ -0.00833 0.00026 25 7 H 1S 0.05128 -0.01764 26 8 H 1S -0.01127 -0.00023 27 9 H 1S -0.00122 0.00150 28 10 C 1S -0.12686 0.05774 29 1PX 0.03518 -0.04085 30 1PY -0.06247 0.03147 31 1PZ -0.05626 0.02491 32 11 C 1S 0.07600 0.02283 33 1PX -0.05751 -0.02413 34 1PY 0.02116 0.00300 35 1PZ -0.08244 -0.02712 36 12 H 1S 0.00394 0.00032 37 13 H 1S 0.04164 -0.00074 38 14 H 1S -0.07604 -0.01541 39 15 O 1S 0.02135 0.01627 40 1PX -0.09397 -0.03484 41 1PY -0.14601 -0.07572 42 1PZ 0.07805 0.03602 43 16 S 1S -0.01076 0.06507 44 1PX 0.03920 -0.05903 45 1PY -0.13721 -0.01529 46 1PZ 0.02939 0.24629 47 1D 0 0.03009 0.86967 48 1D+1 0.05028 0.04265 49 1D-1 -0.16992 0.14083 50 1D+2 0.78678 -0.02421 51 1D-2 -0.46757 0.00954 52 17 O 1S -0.00472 -0.13139 53 1PX -0.00883 -0.00710 54 1PY 0.05441 0.00819 55 1PZ 0.00670 0.34269 56 18 H 1S 0.00344 -0.00011 57 19 H 1S 0.02452 -0.01019 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.05970 1.02899 3 1PY -0.03781 -0.04272 1.00156 4 1PZ 0.00565 0.00304 -0.00518 0.98389 5 2 C 1S 0.29327 -0.44490 -0.19899 -0.09109 1.10919 6 1PX 0.43181 -0.46911 -0.27178 -0.21342 -0.00642 7 1PY 0.21600 -0.27059 -0.02445 -0.10785 -0.06576 8 1PZ 0.09026 -0.21356 -0.10861 0.63782 -0.00803 9 3 C 1S -0.00307 0.01933 -0.00131 0.00306 0.29619 10 1PX -0.00049 0.00661 0.00601 0.00241 0.39565 11 1PY 0.00234 -0.02252 0.00556 -0.00517 -0.27034 12 1PZ 0.00012 -0.00102 0.00108 -0.00231 0.03995 13 4 C 1S -0.02365 0.01051 -0.01112 0.00199 -0.00768 14 1PX -0.01493 -0.00854 -0.02186 0.04914 -0.00047 15 1PY 0.00674 -0.01715 -0.01418 0.02826 0.01074 16 1PZ -0.00173 0.05101 0.02449 -0.31812 0.00150 17 5 C 1S 0.00137 0.00812 -0.00560 0.00118 -0.02403 18 1PX -0.00003 0.00805 -0.02088 -0.00084 -0.00062 19 1PY 0.01074 0.00896 0.01706 0.00252 0.01665 20 1PZ 0.00097 0.00169 -0.00141 0.00423 0.00105 21 6 C 1S 0.28864 0.02869 0.48796 0.04892 0.00153 22 1PX -0.04197 0.11135 -0.04073 -0.09153 0.00853 23 1PY -0.48680 -0.04990 -0.63146 -0.12533 0.00536 24 1PZ -0.05189 -0.09268 -0.12373 0.62270 0.00173 25 7 H 1S 0.00468 -0.00645 -0.00106 -0.00320 -0.01316 26 8 H 1S 0.57122 0.65109 -0.45780 0.06560 -0.01923 27 9 H 1S -0.01531 0.01482 0.00350 0.00337 0.56862 28 10 C 1S 0.02425 -0.03423 -0.01349 -0.00761 -0.02082 29 1PX 0.03342 -0.04503 -0.02166 -0.00739 -0.02913 30 1PY 0.01300 -0.02210 -0.00813 -0.00072 0.01105 31 1PZ 0.00963 -0.01169 -0.00464 -0.01460 -0.00852 32 11 C 1S 0.00428 -0.00263 -0.00090 0.00228 0.01961 33 1PX 0.00568 0.00037 0.00207 -0.00947 0.03181 34 1PY -0.00754 0.00451 -0.00065 -0.00567 -0.02490 35 1PZ -0.00007 -0.00400 -0.00212 0.02647 0.00185 36 12 H 1S 0.04453 0.00223 0.06342 0.00584 0.00917 37 13 H 1S -0.01813 0.00158 -0.01974 -0.00101 0.04356 38 14 H 1S -0.00170 0.00755 0.00355 -0.03483 -0.00424 39 15 O 1S -0.00038 0.00110 0.00035 0.00007 0.00494 40 1PX -0.00162 0.00076 -0.00099 -0.00595 -0.00280 41 1PY 0.00191 -0.00150 -0.00006 -0.00275 0.00557 42 1PZ -0.00146 0.00327 0.00121 -0.00469 0.00592 43 16 S 1S 0.00057 -0.00013 -0.00104 -0.00182 0.00609 44 1PX -0.00763 0.01189 0.00389 -0.00106 0.03755 45 1PY 0.00355 -0.00668 -0.00152 -0.00633 -0.01920 46 1PZ 0.00090 -0.00106 0.00011 -0.00220 -0.00307 47 1D 0 -0.00068 0.00062 0.00006 0.00295 -0.00123 48 1D+1 0.00253 -0.00360 -0.00129 -0.00020 -0.00946 49 1D-1 -0.00127 0.00229 0.00086 0.00063 0.00684 50 1D+2 0.00178 -0.00332 -0.00091 -0.00105 -0.00123 51 1D-2 0.00115 -0.00183 -0.00092 -0.00028 -0.00784 52 17 O 1S -0.00038 0.00040 0.00013 0.00087 0.00082 53 1PX 0.00179 -0.00333 -0.00121 0.00386 -0.01048 54 1PY -0.00175 0.00313 0.00091 0.00121 0.00819 55 1PZ 0.00091 -0.00058 -0.00045 -0.00462 0.00099 56 18 H 1S -0.00135 -0.00611 -0.00418 0.04193 -0.00452 57 19 H 1S 0.00132 -0.00258 -0.00097 0.00309 0.00512 6 7 8 9 10 6 1PX 0.98328 7 1PY 0.00940 1.07185 8 1PZ -0.00799 0.00453 1.03697 9 3 C 1S -0.40969 0.28446 -0.03896 1.07825 10 1PX -0.37709 0.35191 -0.13727 0.00791 0.91968 11 1PY 0.35591 -0.13028 -0.01393 0.00283 -0.02070 12 1PZ -0.13487 -0.01240 0.61995 0.00267 -0.00905 13 4 C 1S 0.01344 -0.01899 -0.00051 0.30994 0.01859 14 1PX 0.00241 0.01854 0.00025 -0.05252 0.12639 15 1PY -0.02120 0.01935 -0.00327 -0.48879 -0.02343 16 1PZ -0.00521 0.00331 0.01545 -0.05178 -0.09228 17 5 C 1S -0.00326 -0.01707 -0.00120 -0.00607 0.00156 18 1PX -0.03126 -0.00190 0.04744 0.01313 -0.00232 19 1PY -0.00177 0.00639 0.03140 0.01590 -0.01815 20 1PZ 0.04969 0.02923 -0.31929 0.00410 -0.00392 21 6 C 1S -0.00266 -0.01091 -0.00138 -0.02453 -0.01471 22 1PX 0.01084 -0.00858 0.00328 0.01368 -0.00503 23 1PY 0.02201 0.01704 0.00525 0.00903 0.00970 24 1PZ 0.00652 0.00160 -0.01033 0.00180 0.05522 25 7 H 1S 0.01586 -0.01005 -0.03358 0.00809 -0.01195 26 8 H 1S -0.01631 -0.01169 -0.00329 0.04714 0.05027 27 9 H 1S -0.05633 -0.79315 -0.08016 -0.01364 -0.02479 28 10 C 1S 0.01812 0.00775 0.00395 0.24643 -0.38271 29 1PX 0.02545 -0.02228 0.00682 0.42022 -0.48404 30 1PY 0.01112 -0.00486 0.00797 0.23600 -0.32850 31 1PZ 0.01570 0.00471 -0.04033 0.10583 -0.15904 32 11 C 1S -0.02511 0.01984 -0.00059 -0.00338 0.00251 33 1PX -0.03993 0.03200 -0.00746 -0.02474 0.00854 34 1PY 0.03106 -0.02145 0.00085 0.01150 0.01405 35 1PZ -0.00082 0.00287 -0.00908 -0.00386 0.00939 36 12 H 1S 0.00062 0.00457 0.00019 0.04592 0.00001 37 13 H 1S 0.05525 0.02842 0.01168 0.00695 0.00754 38 14 H 1S 0.00460 -0.00469 0.00340 0.02398 -0.00275 39 15 O 1S -0.00632 0.00599 -0.00424 -0.01312 0.00982 40 1PX 0.00311 -0.00021 0.00426 -0.02067 0.00404 41 1PY -0.00466 0.00141 -0.00271 0.01697 -0.02426 42 1PZ -0.00772 0.00686 -0.00337 -0.02492 0.01957 43 16 S 1S -0.00699 0.00244 -0.00508 0.01517 -0.01949 44 1PX -0.03385 0.02166 -0.03531 -0.00204 0.00146 45 1PY 0.02326 -0.01549 0.01924 0.01766 -0.03229 46 1PZ 0.00508 0.00100 -0.00742 -0.00278 -0.00287 47 1D 0 -0.00044 -0.00193 0.00702 -0.00402 0.01103 48 1D+1 0.00903 -0.00480 0.00532 0.00719 -0.01067 49 1D-1 -0.00795 0.00431 -0.00249 -0.00904 0.01104 50 1D+2 0.00422 -0.00241 0.00258 0.01547 -0.03088 51 1D-2 0.00707 -0.00521 0.00685 0.00579 -0.00589 52 17 O 1S -0.00122 0.00015 0.00171 -0.00166 0.00263 53 1PX 0.00915 -0.00537 0.00988 -0.01112 0.01038 54 1PY -0.00957 0.00791 -0.01033 -0.01523 0.01607 55 1PZ -0.00016 0.00052 -0.00544 0.01159 -0.01612 56 18 H 1S 0.00639 -0.00399 -0.00293 0.01933 0.01179 57 19 H 1S -0.01694 0.00047 0.06253 0.00976 -0.00553 11 12 13 14 15 11 1PY 0.93782 12 1PZ -0.00276 0.96117 13 4 C 1S 0.49009 0.04496 1.10259 14 1PX -0.06407 -0.09205 -0.02063 0.97858 15 1PY -0.60538 -0.12286 0.01067 0.00239 0.98096 16 1PZ -0.12981 0.63781 -0.00636 -0.00697 -0.00363 17 5 C 1S -0.00281 -0.00024 0.29555 0.43055 0.19542 18 1PX 0.01256 -0.00126 -0.44175 -0.47055 -0.26774 19 1PY 0.01234 -0.00317 -0.20888 -0.26962 -0.01940 20 1PZ 0.00451 0.01029 -0.09390 -0.20516 -0.10843 21 6 C 1S -0.00436 -0.00267 -0.00106 -0.00384 -0.00014 22 1PX 0.00601 0.05324 0.01664 0.01363 0.01912 23 1PY -0.01918 0.03012 -0.00092 -0.00968 0.00505 24 1PZ 0.03016 -0.31555 0.00384 0.00438 0.00569 25 7 H 1S -0.01910 0.02141 0.03094 0.00482 -0.04174 26 8 H 1S -0.03647 0.00499 0.00667 0.00643 -0.00201 27 9 H 1S 0.00256 -0.00288 0.04511 -0.00756 -0.05910 28 10 C 1S -0.18696 -0.07746 -0.00863 0.00095 0.02371 29 1PX -0.30231 -0.14678 -0.02298 0.01812 0.02534 30 1PY -0.07318 -0.07165 -0.01981 -0.01293 0.04037 31 1PZ -0.07700 0.11370 -0.00264 0.00556 0.01483 32 11 C 1S -0.00898 -0.00487 0.24827 -0.35402 0.25425 33 1PX -0.03916 0.01332 0.35920 -0.36047 0.35427 34 1PY 0.02068 0.01337 -0.32997 0.41781 -0.21818 35 1PZ -0.00298 -0.03912 0.00672 -0.01520 0.00661 36 12 H 1S 0.05894 0.00537 -0.01541 -0.02654 -0.00391 37 13 H 1S 0.00275 0.00136 0.04616 0.05607 0.02640 38 14 H 1S 0.03345 0.06039 -0.01032 0.02193 -0.00273 39 15 O 1S -0.00718 0.00194 0.01814 -0.01294 0.02637 40 1PX -0.02011 0.00484 -0.05671 0.06318 -0.04680 41 1PY -0.01680 -0.00095 0.04592 -0.04078 0.04396 42 1PZ -0.00717 0.01129 0.00956 -0.00026 0.01453 43 16 S 1S -0.01884 -0.00771 -0.00619 0.00335 0.00048 44 1PX 0.01844 0.01748 -0.03021 0.02371 0.00706 45 1PY 0.00424 0.00618 -0.00711 0.00266 -0.02401 46 1PZ -0.00199 0.00749 0.01018 -0.00716 0.01012 47 1D 0 0.00588 -0.00383 -0.00387 0.00392 -0.00735 48 1D+1 -0.00794 -0.00304 0.01144 -0.01082 -0.00066 49 1D-1 0.00051 0.00215 0.00690 -0.00731 0.01002 50 1D+2 -0.01067 -0.00217 -0.00175 -0.00039 0.00376 51 1D-2 -0.00411 -0.00472 -0.00550 0.00849 -0.01275 52 17 O 1S 0.00299 -0.00100 -0.00218 0.00121 -0.00228 53 1PX -0.00140 -0.00635 0.01005 -0.01173 -0.00440 54 1PY 0.00016 0.00484 0.00179 -0.00084 0.00718 55 1PZ -0.01270 0.00316 0.00044 0.00082 0.00487 56 18 H 1S 0.03125 -0.06339 -0.01425 0.01701 -0.01584 57 19 H 1S -0.00540 -0.04288 0.01267 -0.01193 -0.02218 16 17 18 19 20 16 1PZ 1.03063 17 5 C 1S 0.08940 1.10518 18 1PX -0.20850 0.00880 0.97016 19 1PY -0.10781 0.06901 0.00077 1.06471 20 1PZ 0.60181 0.00663 -0.00537 0.00519 1.00211 21 6 C 1S -0.00053 0.29318 0.39591 -0.28783 0.03728 22 1PX 0.00739 -0.41135 -0.37903 0.35575 -0.13974 23 1PY 0.00128 0.27428 0.35774 -0.13484 -0.01776 24 1PZ -0.02083 -0.04264 -0.13915 -0.01865 0.65822 25 7 H 1S -0.04578 -0.00368 0.00529 0.00304 -0.00113 26 8 H 1S 0.00076 0.04379 0.05037 -0.03777 0.00428 27 9 H 1S -0.00706 0.01019 -0.00151 -0.00538 -0.00071 28 10 C 1S 0.00175 0.01963 -0.02686 -0.01568 -0.00707 29 1PX 0.01296 0.03537 -0.05022 -0.02580 -0.00501 30 1PY 0.00734 0.01957 -0.02523 -0.01245 -0.00845 31 1PZ -0.04615 0.00657 -0.00778 -0.00445 -0.01164 32 11 C 1S -0.02756 -0.02937 0.02727 -0.00729 -0.00026 33 1PX -0.04351 -0.00448 -0.00684 0.00857 0.01362 34 1PY 0.02497 0.01099 -0.03345 -0.00554 0.00286 35 1PZ 0.13420 0.00632 -0.00345 0.00554 -0.03566 36 12 H 1S -0.00411 0.56901 0.05602 0.79305 0.08486 37 13 H 1S 0.01180 -0.01949 -0.01196 0.01439 -0.00009 38 14 H 1S -0.02553 -0.00583 -0.00562 -0.00119 0.04893 39 15 O 1S 0.00276 0.01040 -0.01409 -0.00081 -0.00160 40 1PX 0.01208 0.04427 -0.05227 -0.01575 0.00197 41 1PY 0.00151 0.00481 -0.00751 0.00023 0.00329 42 1PZ -0.01429 0.01663 -0.02013 -0.00275 0.00025 43 16 S 1S -0.00168 0.00973 -0.01312 -0.00546 0.00271 44 1PX -0.02421 0.00154 -0.00332 -0.00451 -0.00012 45 1PY 0.01035 -0.00398 0.00396 -0.00207 0.00607 46 1PZ -0.00331 -0.00079 0.00045 0.00125 0.00104 47 1D 0 0.00805 -0.00224 0.00315 0.00082 -0.00191 48 1D+1 0.00454 0.00068 -0.00045 0.00056 -0.00006 49 1D-1 0.00044 0.00245 -0.00256 0.00044 -0.00070 50 1D+2 0.00620 0.00382 -0.00490 -0.00171 -0.00078 51 1D-2 0.00680 0.00296 -0.00404 -0.00094 0.00088 52 17 O 1S 0.00041 -0.00082 0.00128 0.00023 -0.00078 53 1PX 0.01109 0.00093 0.00005 0.00111 -0.00353 54 1PY -0.00706 0.00458 -0.00484 -0.00021 -0.00316 55 1PZ -0.00507 0.00475 -0.00712 -0.00268 0.00430 56 18 H 1S 0.03479 0.00307 0.00289 0.00326 -0.06021 57 19 H 1S 0.06663 -0.00007 -0.00073 -0.00043 0.00413 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.06463 1.04546 23 1PY 0.02737 0.03541 0.99291 24 1PZ 0.01239 0.00787 0.00407 1.01526 25 7 H 1S -0.00080 -0.00298 -0.00364 0.02546 0.80710 26 8 H 1S -0.01865 0.00378 0.02095 0.00325 -0.00332 27 9 H 1S 0.04433 -0.00652 -0.06315 -0.00695 0.01894 28 10 C 1S 0.00461 -0.00293 0.00175 -0.00012 0.50645 29 1PX 0.00648 0.00004 -0.00172 -0.00459 -0.02647 30 1PY 0.00651 -0.00297 0.00009 -0.00456 -0.72925 31 1PZ 0.00218 -0.00653 -0.00192 0.03070 0.39297 32 11 C 1S 0.02606 -0.03456 0.02122 -0.00530 0.00513 33 1PX 0.02561 -0.03033 0.02191 0.00248 0.00387 34 1PY -0.02379 0.03304 -0.02110 0.00805 -0.00004 35 1PZ -0.00098 0.00404 0.00018 -0.01017 0.00095 36 12 H 1S -0.01604 0.01554 -0.00817 0.00265 0.00588 37 13 H 1S 0.57158 0.70784 0.33747 0.14696 0.00044 38 14 H 1S 0.00177 -0.00272 0.00027 0.00170 0.00518 39 15 O 1S -0.00059 0.00153 0.00005 0.00201 0.01609 40 1PX -0.01179 0.01750 -0.00959 -0.00149 0.00496 41 1PY 0.00320 -0.00313 0.00243 0.00055 -0.05053 42 1PZ -0.00302 0.00374 -0.00197 0.00620 0.01049 43 16 S 1S -0.00100 0.00168 -0.00121 0.00178 0.00574 44 1PX -0.00160 -0.00224 -0.00154 0.02170 -0.01588 45 1PY 0.00129 0.00004 0.00017 -0.00996 -0.04677 46 1PZ 0.00065 -0.00126 0.00024 0.00497 0.02611 47 1D 0 -0.00022 0.00079 0.00028 -0.00486 -0.02170 48 1D+1 0.00064 0.00007 0.00038 -0.00361 0.01963 49 1D-1 -0.00026 0.00021 0.00019 0.00088 -0.00976 50 1D+2 0.00032 0.00072 -0.00030 -0.00213 -0.02860 51 1D-2 -0.00107 0.00251 -0.00104 -0.00367 -0.00694 52 17 O 1S -0.00006 0.00004 0.00009 -0.00103 -0.00444 53 1PX 0.00017 0.00109 0.00058 -0.00773 0.00411 54 1PY -0.00131 0.00049 -0.00064 0.00670 0.02750 55 1PZ -0.00018 0.00020 -0.00077 0.00396 0.00916 56 18 H 1S -0.00031 0.00107 -0.00088 -0.00256 0.00846 57 19 H 1S -0.00082 0.00799 0.00443 -0.04346 0.04165 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S -0.01353 0.84794 28 10 C 1S -0.00736 -0.01376 1.13369 29 1PX -0.01274 -0.01280 -0.06712 1.11262 30 1PY -0.00525 -0.01281 0.00227 -0.04425 1.16916 31 1PZ -0.00329 -0.00640 0.00384 -0.01374 -0.02041 32 11 C 1S 0.00597 -0.00689 -0.02251 0.01159 -0.02271 33 1PX 0.00786 -0.01209 0.01140 -0.04207 0.00734 34 1PY -0.00585 0.00939 0.02419 -0.01128 0.02059 35 1PZ 0.00016 -0.00089 0.00886 -0.01555 0.00917 36 12 H 1S -0.01322 0.00935 -0.00883 -0.01193 -0.01014 37 13 H 1S -0.01248 -0.01237 0.00541 0.00953 0.00347 38 14 H 1S 0.00015 0.00542 0.00373 0.00064 -0.00275 39 15 O 1S 0.00114 -0.00188 0.01047 -0.02179 -0.00271 40 1PX -0.00193 -0.00240 -0.03698 0.05330 -0.02403 41 1PY 0.00044 -0.00134 0.04539 -0.06968 0.07181 42 1PZ 0.00136 -0.00196 0.01864 -0.02050 -0.01148 43 16 S 1S 0.00036 -0.00052 0.07589 -0.15529 0.11655 44 1PX 0.00735 0.00653 0.36025 -0.48471 0.41064 45 1PY -0.00484 0.00042 -0.18647 0.29823 -0.10551 46 1PZ -0.00050 -0.00149 -0.05329 0.08104 -0.05781 47 1D 0 0.00012 0.00088 -0.03152 0.04537 -0.02772 48 1D+1 -0.00190 -0.00198 -0.07733 0.12228 -0.09629 49 1D-1 0.00145 0.00018 0.04424 -0.07748 0.04334 50 1D+2 -0.00140 -0.00070 0.01792 -0.00273 0.06293 51 1D-2 -0.00151 -0.00066 -0.07733 0.11974 -0.06804 52 17 O 1S 0.00024 0.00042 0.00685 -0.00936 0.00574 53 1PX -0.00205 -0.00215 -0.12090 0.16783 -0.13215 54 1PY 0.00216 -0.00033 0.06293 -0.08505 0.02727 55 1PZ -0.00028 -0.00091 0.01763 -0.04096 0.03522 56 18 H 1S -0.00038 0.00383 -0.00218 0.00606 -0.00327 57 19 H 1S 0.00067 0.00442 0.50515 -0.06080 -0.12059 31 32 33 34 35 31 1PZ 1.19151 32 11 C 1S -0.01298 1.09745 33 1PX 0.01427 0.05985 0.82955 34 1PY 0.01568 0.09349 -0.06068 0.99120 35 1PZ 0.00913 0.04513 -0.09526 -0.05474 1.10129 36 12 H 1S -0.00372 -0.01433 -0.00703 0.01975 0.00288 37 13 H 1S 0.00204 -0.00904 -0.00631 0.01010 0.00116 38 14 H 1S -0.00178 0.52290 0.14211 0.60312 -0.54104 39 15 O 1S 0.01524 0.08067 -0.25119 -0.13895 -0.09727 40 1PX -0.01652 0.34190 -0.50300 -0.38280 -0.26295 41 1PY 0.01589 0.12001 -0.26649 -0.00570 -0.10879 42 1PZ -0.00394 0.14207 -0.30857 -0.17078 -0.01908 43 16 S 1S 0.07006 0.05130 -0.08957 -0.04452 -0.04582 44 1PX 0.20388 -0.00306 0.04375 0.02802 0.01201 45 1PY -0.11019 0.02519 0.04046 0.04690 -0.02155 46 1PZ 0.08112 -0.01635 0.00183 -0.01068 0.00488 47 1D 0 -0.07309 -0.01106 0.02772 0.01980 0.01499 48 1D+1 -0.00780 0.00563 -0.02093 -0.01576 -0.00603 49 1D-1 -0.00322 0.00649 -0.04131 -0.03250 -0.01053 50 1D+2 0.01103 0.00608 -0.02296 -0.01706 -0.00566 51 1D-2 -0.04935 0.01563 -0.02289 -0.02035 -0.00629 52 17 O 1S -0.02214 -0.00558 0.01221 0.00627 0.00411 53 1PX -0.06570 -0.00430 -0.01896 -0.01524 -0.00421 54 1PY 0.03759 0.00126 -0.04754 -0.04204 -0.01056 55 1PZ 0.06016 0.02789 -0.04876 -0.02346 -0.02267 56 18 H 1S 0.00564 0.52934 -0.18427 0.27465 0.75197 57 19 H 1S -0.81380 0.00295 -0.00199 -0.00261 -0.00712 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S -0.01330 0.85082 38 14 H 1S 0.01411 -0.00094 0.84477 39 15 O 1S 0.00120 0.00160 -0.01383 1.86818 40 1PX 0.00808 0.00945 -0.01202 -0.15669 1.47904 41 1PY -0.00254 -0.00001 0.00909 0.06992 -0.21927 42 1PZ 0.00246 0.00284 0.00723 -0.16278 -0.17526 43 16 S 1S -0.00046 0.00206 0.01624 0.00017 -0.06515 44 1PX -0.00289 -0.00009 0.04210 0.08904 0.10826 45 1PY 0.00040 -0.00036 0.09958 0.23174 -0.16204 46 1PZ -0.00033 -0.00011 -0.01414 -0.08659 0.01419 47 1D 0 0.00038 -0.00043 -0.00216 0.01805 0.04469 48 1D+1 0.00053 0.00022 -0.01038 -0.02478 -0.03098 49 1D-1 -0.00003 0.00015 -0.02605 -0.06175 0.02296 50 1D+2 -0.00076 0.00085 -0.01633 -0.03629 0.07248 51 1D-2 0.00144 0.00100 0.00252 0.00086 0.07266 52 17 O 1S 0.00008 -0.00020 0.00255 0.02023 0.00662 53 1PX 0.00120 0.00018 -0.00945 -0.03590 -0.03768 54 1PY 0.00021 0.00073 -0.03478 -0.10267 0.03088 55 1PZ -0.00053 0.00112 0.00403 -0.03009 -0.03268 56 18 H 1S 0.00917 0.00099 0.00189 0.01898 0.01657 57 19 H 1S 0.00183 0.00064 0.00902 -0.00198 -0.00415 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.11325 1.70440 43 16 S 1S -0.15032 0.07045 1.83092 44 1PX -0.31256 0.15065 -0.27531 1.04361 45 1PY -0.50545 0.37398 -0.09211 0.02067 0.76799 46 1PZ 0.21310 0.14653 -0.20133 0.13807 0.05230 47 1D 0 -0.01958 -0.16084 -0.04027 0.00753 0.00888 48 1D+1 0.10508 -0.01763 0.08215 -0.07444 -0.00608 49 1D-1 0.20659 -0.03795 0.02718 -0.00394 -0.00063 50 1D+2 0.08544 -0.10799 0.02001 -0.01462 -0.07189 51 1D-2 -0.13315 0.03990 0.01690 -0.06485 0.06993 52 17 O 1S -0.02959 -0.04518 0.08299 -0.00503 0.01719 53 1PX 0.11413 -0.07135 0.10418 0.39034 0.02107 54 1PY 0.16924 -0.15753 0.02278 0.01855 0.51829 55 1PZ -0.01494 0.12700 -0.24471 -0.11079 -0.10773 56 18 H 1S -0.02771 -0.08304 0.00016 0.00834 -0.00674 57 19 H 1S 0.00100 0.01694 -0.01020 0.00057 -0.00595 46 47 48 49 50 46 1PZ 0.78723 47 1D 0 0.19062 0.08238 48 1D+1 -0.03974 -0.00676 0.10890 49 1D-1 0.00334 -0.00658 0.00582 0.10135 50 1D+2 -0.00858 0.00482 0.00223 0.02902 0.02244 51 1D-2 -0.01410 0.00549 0.02007 -0.03987 -0.01354 52 17 O 1S 0.35343 0.07075 -0.00864 0.00144 -0.00080 53 1PX -0.01216 0.02417 0.37663 0.00071 -0.00620 54 1PY -0.08325 -0.02545 0.00542 0.35519 0.06284 55 1PZ -0.78875 -0.26673 0.06305 -0.00989 -0.00176 56 18 H 1S -0.02270 0.02035 -0.00303 -0.00553 0.00580 57 19 H 1S -0.06227 0.04201 -0.02000 0.01720 -0.00765 51 52 53 54 55 51 1D-2 0.03930 52 17 O 1S 0.00072 1.88527 53 1PX 0.05193 -0.00980 1.77376 54 1PY -0.09243 0.01258 -0.01678 1.70570 55 1PZ 0.00839 0.27198 0.06610 0.00148 1.32686 56 18 H 1S 0.00325 0.00848 0.00168 0.01412 -0.01568 57 19 H 1S 0.00393 0.02156 0.01860 -0.01115 -0.05570 56 57 56 18 H 1S 0.85289 57 19 H 1S -0.00912 0.80515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.00000 1.02899 3 1PY 0.00000 0.00000 1.00156 4 1PZ 0.00000 0.00000 0.00000 0.98389 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.98328 7 1PY 0.00000 1.07185 8 1PZ 0.00000 0.00000 1.03697 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91968 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.93782 12 1PZ 0.00000 0.96117 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 0.97858 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98096 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.03063 17 5 C 1S 0.00000 1.10518 18 1PX 0.00000 0.00000 0.97016 19 1PY 0.00000 0.00000 0.00000 1.06471 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00211 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.00000 1.04546 23 1PY 0.00000 0.00000 0.99291 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80710 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S 0.00000 0.84794 28 10 C 1S 0.00000 0.00000 1.13369 29 1PX 0.00000 0.00000 0.00000 1.11262 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16916 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PZ 1.19151 32 11 C 1S 0.00000 1.09745 33 1PX 0.00000 0.00000 0.82955 34 1PY 0.00000 0.00000 0.00000 0.99120 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10129 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84477 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47904 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.00000 1.70440 43 16 S 1S 0.00000 0.00000 1.83092 44 1PX 0.00000 0.00000 0.00000 1.04361 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76799 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 0.78723 47 1D 0 0.00000 0.08238 48 1D+1 0.00000 0.00000 0.10890 49 1D-1 0.00000 0.00000 0.00000 0.10135 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02244 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 0.03930 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77376 54 1PY 0.00000 0.00000 0.00000 1.70570 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32686 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85289 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82955 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 O 1S 1.86818 40 1PX 1.47904 41 1PY 1.52062 42 1PZ 1.70440 43 16 S 1S 1.83092 44 1PX 1.04361 45 1PY 0.76799 46 1PZ 0.78723 47 1D 0 0.08238 48 1D+1 0.10890 49 1D-1 0.10135 50 1D+2 0.02244 51 1D-2 0.03930 52 17 O 1S 1.88527 53 1PX 1.77376 54 1PY 1.70570 55 1PZ 1.32686 56 18 H 1S 0.85289 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.807098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572235 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691589 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852890 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 0.805152 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.192902 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019477 12 H 0.147644 13 H 0.149182 14 H 0.155234 15 O -0.572235 16 S 1.215884 17 O -0.691589 18 H 0.147110 19 H 0.194848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 10 C -0.219228 11 C 0.282867 15 O -0.572235 16 S 1.215884 17 O -0.691589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234471058D+02 E-N=-6.145779806492D+02 KE=-3.440769078164D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545410 14 O -0.587719 -0.554703 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505353 19 O -0.515157 -0.451711 20 O -0.487797 -0.437053 21 O -0.474578 -0.430443 22 O -0.468024 -0.415079 23 O -0.450905 -0.407470 24 O -0.445708 -0.378482 25 O -0.409661 -0.292056 26 O -0.396659 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272184 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112223 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130463 37 V 0.123307 -0.211518 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223512 43 V 0.180069 -0.225855 44 V 0.185533 -0.201710 45 V 0.192956 -0.249394 46 V 0.200423 -0.249355 47 V 0.202210 -0.236714 48 V 0.206750 -0.196388 49 V 0.209258 -0.238111 50 V 0.210840 -0.180768 51 V 0.216918 -0.144839 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769078164D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RPM6|ZDO|C8H8O2S1|HJT14|11-Dec-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||optimisation of sem IRC product (endo TS) using sem||0,1|C,- 2.8848831215,-1.0216265868,0.1846463274|C,-1.6222010517,-1.3900498208, 0.6444076329|C,-0.5321594102,-0.5026018117,0.5493616149|C,-0.729997528 ,0.7678169056,-0.0167388108|C,-2.0078470056,1.1290860301,-0.4795727583 |C,-3.0801060399,0.2445770354,-0.3795900216|H,0.9264572721,-2.04143387 16,0.9161285235|H,-3.7182473,-1.718023561,0.2621802832|H,-1.4762014127 ,-2.3772664733,1.079887681|C,0.7833012942,-0.9554618398,1.0840896148|C ,0.3671229318,1.7819948628,-0.1997906961|H,-2.1626068793,2.1120226356, -0.9241592853|H,-4.0645310716,0.5357131386,-0.7407895011|H,0.084922612 3,2.7748131388,0.2115927589|O,1.5706064425,1.4924997405,0.5104737361|S ,2.2075722247,-0.0644388119,0.376721137|O,2.3074276883,-0.4395866243,- 1.0349035587|H,0.6237731392,1.8884644937,-1.2764575765|H,0.8104382155, -0.8061735799,2.1832638987||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0 780082|RMSD=3.890e-009|RMSF=2.479e-005|Dipole=-0.5964785,-0.0791642,1. 0916796|PG=C01 [X(C8H8O2S1)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 12:10:49 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_TS_opt_fre_sem.chk" --------------------------------------------------- optimisation of sem IRC product (endo TS) using sem --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8848831215,-1.0216265868,0.1846463274 C,0,-1.6222010517,-1.3900498208,0.6444076329 C,0,-0.5321594102,-0.5026018117,0.5493616149 C,0,-0.729997528,0.7678169056,-0.0167388108 C,0,-2.0078470056,1.1290860301,-0.4795727583 C,0,-3.0801060399,0.2445770354,-0.3795900216 H,0,0.9264572721,-2.0414338716,0.9161285235 H,0,-3.7182473,-1.718023561,0.2621802832 H,0,-1.4762014127,-2.3772664733,1.079887681 C,0,0.7833012942,-0.9554618398,1.0840896148 C,0,0.3671229318,1.7819948628,-0.1997906961 H,0,-2.1626068793,2.1120226356,-0.9241592853 H,0,-4.0645310716,0.5357131386,-0.7407895011 H,0,0.0849226123,2.7748131388,0.2115927589 O,0,1.5706064425,1.4924997405,0.5104737361 S,0,2.2075722247,-0.0644388119,0.376721137 O,0,2.3074276883,-0.4395866243,-1.0349035587 H,0,0.6237731392,1.8884644937,-1.2764575765 H,0,0.8104382155,-0.8061735799,2.1832638987 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5522 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6281 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.858 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7561 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9401 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6945 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6397 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.6183 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1904 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.4296 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8323 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6739 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5178 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.191 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3638 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8595 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7764 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.1983 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5899 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.7907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8408 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0387 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0345 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9173 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8615 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2557 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1301 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4247 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9533 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7522 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2724 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 158.0407 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.6993 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.8896 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.1213 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.1388 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2089 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6629 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6219 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2499 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2173 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4708 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6889 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4435 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.19 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6502 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1882 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9654 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6838 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1626 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6212 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -67.8353 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.6559 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) 56.1993 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -75.878 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 170.6654 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.6255 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.8203 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -74.9658 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -61.0417 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 50.6227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884883 -1.021627 0.184646 2 6 0 -1.622201 -1.390050 0.644408 3 6 0 -0.532159 -0.502602 0.549362 4 6 0 -0.729998 0.767817 -0.016739 5 6 0 -2.007847 1.129086 -0.479573 6 6 0 -3.080106 0.244577 -0.379590 7 1 0 0.926457 -2.041434 0.916129 8 1 0 -3.718247 -1.718024 0.262180 9 1 0 -1.476201 -2.377266 1.079888 10 6 0 0.783301 -0.955462 1.084090 11 6 0 0.367123 1.781995 -0.199791 12 1 0 -2.162607 2.112023 -0.924159 13 1 0 -4.064531 0.535713 -0.740790 14 1 0 0.084923 2.774813 0.211593 15 8 0 1.570606 1.492500 0.510474 16 16 0 2.207572 -0.064439 0.376721 17 8 0 2.307428 -0.439587 -1.034904 18 1 0 0.623773 1.888464 -1.276458 19 1 0 0.810438 -0.806174 2.183264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426836 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 4.012654 2.644578 2.151763 3.392046 4.539859 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310873 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161783 3.404748 3.901312 3.420122 2.156450 14 H 4.820107 4.521911 3.352063 2.178133 2.750602 15 O 5.126244 4.303609 2.898891 2.468987 3.730629 16 S 5.185191 4.061535 2.779914 3.078437 4.464023 17 O 5.365274 4.377836 3.252249 3.423512 4.625010 18 H 4.786870 4.413930 3.222886 2.162276 2.852561 19 H 4.206696 2.937129 2.136436 3.112941 4.333435 6 7 8 9 10 6 C 0.000000 7 H 4.791376 0.000000 8 H 2.161225 4.701651 0.000000 9 H 3.402447 2.431536 2.475887 0.000000 10 C 4.302135 1.108170 4.639070 2.669625 0.000000 11 C 3.778805 4.022032 5.399426 4.725979 3.052085 12 H 2.150747 5.493649 4.300776 4.963978 4.703286 13 H 1.088264 5.856367 2.491022 4.301135 5.390294 14 H 4.094997 4.939715 5.886616 5.452978 3.894090 15 O 4.896800 3.614992 6.192018 4.958060 2.634654 16 S 5.350424 2.416759 6.153275 4.406110 1.822866 17 O 5.470195 2.877416 6.294886 4.747925 2.660680 18 H 4.150356 4.510338 5.850411 5.306479 3.699399 19 H 4.775838 1.773404 5.003102 2.985715 1.109598 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111108 2.603961 4.810256 0.000000 15 O 1.427114 4.047081 5.851143 1.985174 0.000000 16 S 2.670007 5.052498 6.399085 3.548839 1.687505 17 O 3.065554 5.148221 6.452873 4.101908 2.581483 18 H 1.111943 2.817447 4.908877 1.813909 2.060681 19 H 3.545997 5.197206 5.840897 4.151786 2.942785 16 17 18 19 16 S 0.000000 17 O 1.464033 0.000000 18 H 3.009194 2.883204 0.000000 19 H 2.401198 3.568188 4.389259 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 2.958286 -0.860116 0.128786 2 6 0 1.719081 -1.443549 -0.127063 3 6 0 0.559195 -0.652486 -0.243992 4 6 0 0.662680 0.741130 -0.100123 5 6 0 1.917706 1.319830 0.159966 6 6 0 3.059478 0.528736 0.272300 7 1 0 -0.770151 -2.332976 -0.046812 8 1 0 3.846462 -1.483404 0.218962 9 1 0 1.646503 -2.524576 -0.235081 10 6 0 -0.727492 -1.342882 -0.542730 11 6 0 -0.512617 1.678874 -0.171196 12 1 0 1.999659 2.400224 0.277455 13 1 0 4.025344 0.988144 0.473211 14 1 0 -0.330833 2.516385 -0.878368 15 8 0 -1.707431 1.098155 -0.692579 16 16 0 -2.201744 -0.385899 -0.059404 17 8 0 -2.225232 -0.317854 1.402857 18 1 0 -0.744499 2.090140 0.835535 19 1 0 -0.801183 -1.539182 -1.632337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489131 0.7369172 0.6156204 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590350153076 -1.625384278643 0.243370201748 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 3.248591598809 -2.727912053132 -0.240115109167 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 1.056724590594 -1.233019759959 -0.461077757429 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 1.252283822726 1.400533063356 -0.189205589146 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 3.623939047004 2.494116953566 0.302292649412 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 5.781575629338 0.999165842335 0.514572103159 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 -1.455373675453 -4.408685541336 -0.088462803760 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 7.268760291428 -2.803226745194 0.413777424687 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 3.111439427925 -4.770757747013 -0.444238319086 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 -1.374759878229 -2.537679711525 -1.025611901340 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 -0.968705306223 3.172612836549 -0.323513885145 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.778807149879 4.535766796625 0.524313459043 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 7.606797308234 1.867321710216 0.894239560756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.625184515256 4.755278682425 -1.659875161381 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 -3.226576864754 2.075212908743 -1.308784652310 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 -4.160692548604 -0.729243668985 -0.112258208439 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 -4.205079126043 -0.600657349117 2.651016054456 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.406898929181 3.949792853266 1.578932364965 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 -1.514016296105 -2.908633137533 -3.084670679921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234471058 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_TS_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) = -0.780081850580E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08306 0.39497 2 1PX -0.01645 -0.10608 0.03763 -0.05663 -0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33992 -0.14654 0.22393 0.23062 6 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 7 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 10 1PX -0.05298 0.10720 -0.06752 -0.08010 0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 13 4 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 14 1PX -0.04686 0.08877 -0.12519 -0.08307 0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 18 1PX -0.02223 -0.02264 -0.05806 -0.03069 0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33003 -0.15136 -0.27938 0.21819 22 1PX -0.01520 -0.11703 0.02937 0.05481 0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 25 7 H 1S 0.08060 0.03206 -0.02511 0.19627 -0.03724 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 29 1PX -0.04335 0.08734 0.00321 0.09112 -0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15986 0.14885 0.36716 -0.17337 -0.25601 33 1PX -0.05354 0.05723 -0.13868 -0.00997 -0.20528 34 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 39 15 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 40 1PX 0.04865 0.05267 0.17324 -0.04221 -0.06523 41 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 42 1PZ 0.11098 -0.00211 0.09470 -0.03231 0.02653 43 16 S 1S 0.57487 -0.13889 -0.09922 0.05088 0.06379 44 1PX 0.13584 0.02081 0.06349 0.10848 -0.00647 45 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 46 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 47 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 48 1D+1 -0.01471 0.00182 -0.00189 -0.00672 -0.00254 49 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 50 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 51 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 52 17 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 53 1PX 0.03152 0.00183 0.00814 0.01972 -0.00556 54 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 55 1PZ -0.27573 0.09663 0.13303 0.05799 0.00455 56 18 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 57 19 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 2 1PX -0.10784 0.12862 0.00812 -0.17035 0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 4 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX 0.04389 0.14615 0.23183 0.05532 0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 10 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12457 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 13 4 C 1S 0.03941 -0.16116 0.23354 -0.15099 0.17309 14 1PX -0.12418 -0.18619 -0.04455 0.16048 0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00946 17 5 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10954 18 1PX -0.13418 0.09428 -0.22512 -0.03827 -0.24276 19 1PY 0.01744 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05331 21 6 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 22 1PX 0.04539 0.12799 0.01357 -0.14635 -0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 24 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 26 8 H 1S 0.07435 0.17063 0.14996 -0.04160 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31418 -0.13782 0.06766 0.23355 29 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 31 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11058 32 11 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 33 1PX -0.02460 0.00780 0.20654 0.02025 0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.12787 0.19484 -0.03882 0.07556 -0.08692 39 15 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 40 1PX 0.13402 0.17673 -0.12975 -0.05776 -0.00486 41 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 42 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16499 43 16 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 44 1PX -0.10944 0.07918 0.05870 -0.00423 0.01588 45 1PY 0.01024 -0.18419 0.05592 -0.02318 -0.07841 46 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 47 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 48 1D+1 0.01157 -0.00261 -0.00681 -0.00199 -0.00783 49 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 50 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 51 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01475 52 17 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 53 1PX -0.02055 0.02327 0.01834 -0.00439 -0.00855 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 55 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 56 18 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 57 19 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 -0.00302 0.07378 0.14173 -0.09295 2 1PX -0.24331 0.02480 -0.11979 0.30302 0.07631 3 1PY 0.12545 -0.26014 -0.12061 -0.07679 0.06909 4 1PZ -0.02820 -0.02186 0.00210 0.06591 0.08581 5 2 C 1S -0.03039 0.06285 -0.06214 -0.15455 0.05207 6 1PX 0.06105 0.15241 0.19285 -0.13845 -0.11554 7 1PY 0.23951 -0.17701 0.07159 0.09979 -0.23131 8 1PZ 0.03573 0.01010 0.08633 0.03137 0.07380 9 3 C 1S -0.07657 0.01900 0.00058 0.19547 -0.12552 10 1PX 0.18178 -0.12659 -0.15691 -0.07464 0.06223 11 1PY 0.09913 0.17461 0.06680 -0.10954 -0.01084 12 1PZ 0.04979 0.00045 0.07457 0.06771 0.22040 13 4 C 1S -0.06729 0.03193 -0.10514 -0.08032 0.18429 14 1PX 0.19628 -0.14082 -0.04777 0.17802 0.01985 15 1PY -0.12915 -0.14324 -0.14404 -0.05265 0.08495 16 1PZ -0.01039 -0.09717 0.15896 0.07088 0.18053 17 5 C 1S -0.01017 0.07897 0.10520 0.12605 -0.06165 18 1PX 0.00889 0.17091 0.15501 -0.14212 -0.17786 19 1PY -0.24563 0.15297 0.00216 0.21844 -0.17683 20 1PZ -0.03416 0.01513 0.11390 0.02153 0.04556 21 6 C 1S -0.05376 -0.01526 -0.08223 -0.14433 0.08693 22 1PX -0.27344 0.05002 -0.25903 0.05897 0.13632 23 1PY -0.09298 0.24802 0.06127 -0.10815 -0.02843 24 1PZ -0.05773 0.02034 0.00874 0.01675 0.07912 25 7 H 1S 0.06523 -0.11495 0.00384 0.04905 0.30602 26 8 H 1S -0.19258 0.11036 0.01824 0.27640 -0.02808 27 9 H 1S -0.17131 0.13569 -0.09592 -0.14275 0.19518 28 10 C 1S 0.02314 -0.06458 0.06723 -0.01792 -0.00307 29 1PX -0.26114 -0.07566 0.04930 0.19623 -0.11321 30 1PY -0.07681 0.21658 0.06357 0.01970 -0.32537 31 1PZ 0.03158 0.11415 0.04812 0.26723 0.34336 32 11 C 1S 0.00092 -0.08953 -0.00250 -0.06089 -0.05579 33 1PX -0.22503 -0.08727 -0.26022 -0.14955 -0.02653 34 1PY 0.10789 -0.25413 -0.12641 0.19195 -0.25213 35 1PZ -0.15323 -0.26935 0.39429 0.01264 0.15437 36 12 H 1S -0.16358 0.14476 0.06853 0.21094 -0.16605 37 13 H 1S -0.21473 0.09413 -0.17988 -0.06751 0.13167 38 14 H 1S 0.08597 -0.06787 -0.26493 0.05022 -0.23579 39 15 O 1S -0.01348 -0.06308 -0.13137 0.05565 0.05259 40 1PX 0.19489 0.38366 0.07889 -0.09883 0.06298 41 1PY 0.28486 0.10591 -0.01690 0.24652 0.06102 42 1PZ -0.03838 -0.08485 0.38532 0.03593 0.09976 43 16 S 1S 0.13959 0.03122 -0.13676 0.06121 -0.05887 44 1PX 0.01706 0.12613 0.14346 -0.09191 0.02795 45 1PY -0.27237 -0.21309 0.10556 -0.03494 -0.09343 46 1PZ 0.05182 0.05918 0.02766 0.16324 0.09639 47 1D 0 0.01170 0.01151 -0.04008 0.02419 -0.01034 48 1D+1 0.00090 0.00125 0.01258 0.01688 0.02019 49 1D-1 0.02501 0.01158 0.01889 0.00529 -0.00948 50 1D+2 0.02423 0.04086 -0.00846 0.00941 -0.01164 51 1D-2 -0.02975 -0.00833 0.01016 -0.01160 -0.00457 52 17 O 1S -0.16612 -0.08482 0.06011 -0.22272 -0.06297 53 1PX 0.00807 0.07139 0.10990 -0.02892 0.05332 54 1PY -0.13178 -0.12264 0.10603 -0.04063 -0.08426 55 1PZ -0.13818 -0.07698 0.11362 -0.25294 -0.04329 56 18 H 1S -0.03600 -0.25331 0.23946 0.04669 0.00213 57 19 H 1S 0.01093 -0.12472 -0.00988 -0.19540 -0.18398 16 17 18 19 20 O O O O O Eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 1 1 C 1S 0.05464 0.03970 0.01138 -0.04072 -0.00539 2 1PX -0.15742 0.03213 -0.04956 0.26220 0.17568 3 1PY 0.15740 0.25611 0.00762 0.07466 -0.17753 4 1PZ 0.04932 -0.03137 -0.00441 0.03533 -0.14014 5 2 C 1S 0.00401 -0.00899 0.05980 0.02163 -0.04169 6 1PX -0.02804 -0.13748 -0.10268 -0.23813 -0.04720 7 1PY 0.18043 0.01873 0.37311 -0.18011 0.09674 8 1PZ 0.11603 -0.10370 0.01170 -0.07992 -0.12156 9 3 C 1S 0.02538 -0.04758 0.02966 0.00663 0.00634 10 1PX -0.07619 -0.00610 0.36432 0.08634 0.18921 11 1PY -0.19391 -0.26585 0.01736 -0.08001 0.05573 12 1PZ 0.14655 -0.15123 0.04918 -0.02770 -0.05491 13 4 C 1S -0.11157 -0.03535 -0.01079 -0.04476 -0.01696 14 1PX -0.12715 -0.00160 -0.05432 0.31109 0.12113 15 1PY 0.15305 0.27690 -0.01599 0.01569 -0.08969 16 1PZ 0.04613 -0.08440 0.03133 0.05761 -0.21282 17 5 C 1S 0.00296 0.05618 -0.03445 0.05025 0.01209 18 1PX 0.03176 -0.10451 -0.10405 -0.21071 0.09311 19 1PY 0.13013 0.03910 0.39653 -0.11546 -0.08549 20 1PZ 0.05445 -0.08718 0.04742 -0.04487 -0.20552 21 6 C 1S -0.01129 -0.00306 -0.05748 -0.00885 -0.03664 22 1PX -0.10664 -0.09917 0.33914 0.05892 0.01283 23 1PY -0.15467 -0.26086 -0.00855 -0.11314 0.18081 24 1PZ 0.00675 -0.09732 0.06909 -0.00682 -0.16849 25 7 H 1S 0.05405 -0.06487 0.02350 -0.25360 0.24123 26 8 H 1S -0.12506 -0.06820 -0.02708 0.10850 0.17986 27 9 H 1S -0.13525 -0.00535 -0.23202 0.15343 -0.07864 28 10 C 1S 0.00060 -0.02612 -0.03041 -0.03388 -0.01452 29 1PX 0.00849 0.20623 -0.25909 -0.17394 -0.07497 30 1PY 0.12304 0.00705 -0.14222 0.33946 -0.29135 31 1PZ 0.43068 -0.12740 -0.16172 -0.09780 0.18191 32 11 C 1S 0.03001 -0.02615 -0.01928 -0.03006 0.03369 33 1PX 0.19062 -0.03165 -0.06867 -0.19712 -0.03940 34 1PY 0.00670 -0.34807 -0.14699 0.13051 0.09446 35 1PZ -0.12063 -0.12852 0.09711 0.06206 -0.21070 36 12 H 1S 0.10141 0.03764 0.26625 -0.07180 -0.06895 37 13 H 1S -0.12014 -0.15864 0.19666 -0.00254 0.02243 38 14 H 1S 0.09818 -0.15168 -0.14023 0.00217 0.17264 39 15 O 1S 0.02720 -0.13609 -0.01931 -0.06038 -0.14732 40 1PX 0.03626 0.36459 0.12689 0.12687 0.10458 41 1PY -0.22161 -0.09981 -0.01963 0.00665 -0.19930 42 1PZ -0.20649 0.20015 0.07635 0.06899 0.22105 43 16 S 1S -0.03949 -0.02816 0.02114 0.04179 -0.00753 44 1PX 0.23761 -0.01191 0.02535 0.27391 0.11929 45 1PY -0.04582 0.13397 -0.10278 -0.12508 0.22778 46 1PZ -0.11306 0.13496 -0.06307 -0.14828 -0.03732 47 1D 0 -0.04039 0.03152 -0.01530 -0.04637 -0.04468 48 1D+1 0.02352 -0.00644 -0.00734 0.01912 0.03094 49 1D-1 -0.04105 0.02024 0.00084 0.00568 0.02721 50 1D+2 0.00526 0.00464 -0.00794 0.01644 -0.03129 51 1D-2 -0.00396 0.03981 0.00215 -0.01108 0.01691 52 17 O 1S 0.14513 -0.12441 0.05675 0.13650 0.04449 53 1PX 0.20330 -0.01549 0.00631 0.25568 0.17070 54 1PY -0.07113 0.11780 -0.07575 -0.07619 0.30088 55 1PZ 0.24524 -0.20499 0.09656 0.26307 0.11615 56 18 H 1S -0.08350 -0.18744 0.02464 0.09058 -0.09161 57 19 H 1S -0.30529 0.05969 0.12672 0.01836 -0.09887 21 22 23 24 25 O O O O O Eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 1 1 C 1S -0.01658 -0.02116 0.00151 0.01024 -0.00236 2 1PX -0.23399 -0.17812 0.05846 0.16914 0.06877 3 1PY 0.10815 -0.06183 -0.29755 0.16194 -0.00627 4 1PZ -0.29172 0.26627 -0.04694 0.04078 -0.16262 5 2 C 1S 0.04125 0.02061 -0.01017 -0.00512 0.02298 6 1PX 0.25941 0.07934 -0.03992 -0.16557 -0.05782 7 1PY 0.01058 0.02249 0.27508 -0.14901 0.05379 8 1PZ -0.18950 0.27456 -0.02763 -0.05839 -0.09591 9 3 C 1S -0.03738 -0.03125 0.00376 -0.00328 -0.00306 10 1PX -0.13703 -0.06057 0.08429 0.15819 0.04156 11 1PY 0.06212 0.00218 -0.24924 0.16844 -0.06970 12 1PZ -0.18378 0.15805 -0.05272 0.01558 0.05087 13 4 C 1S 0.04706 0.01117 -0.00523 0.00799 -0.00022 14 1PX 0.09691 0.12350 -0.00575 -0.23334 -0.05352 15 1PY 0.05387 -0.00136 0.24314 -0.16771 0.06800 16 1PZ -0.15172 0.16551 0.06084 -0.02808 0.09725 17 5 C 1S -0.04160 -0.01936 -0.00737 -0.00496 0.00362 18 1PX -0.14901 -0.18901 0.04440 0.21605 0.02493 19 1PY 0.11656 -0.03464 -0.27540 0.15490 -0.02482 20 1PZ -0.24573 0.20430 0.00442 0.07734 -0.03247 21 6 C 1S 0.03194 0.00634 -0.00457 -0.00438 0.00005 22 1PX 0.26949 0.13480 -0.03549 -0.20348 -0.00264 23 1PY -0.03403 0.01487 0.30058 -0.15588 0.03946 24 1PZ -0.22376 0.31818 0.01995 -0.03055 -0.14668 25 7 H 1S -0.00222 -0.05196 -0.07929 0.03762 -0.03536 26 8 H 1S -0.23273 -0.08423 0.18063 0.04753 0.04077 27 9 H 1S 0.01510 -0.03296 -0.23083 0.13970 -0.02477 28 10 C 1S 0.05468 0.04809 -0.01804 -0.07788 0.05633 29 1PX 0.06051 0.03717 0.11382 -0.13467 -0.17686 30 1PY 0.09919 0.04255 0.03529 -0.18273 0.14180 31 1PZ 0.11262 -0.12759 -0.09866 -0.15955 0.09703 32 11 C 1S -0.06966 -0.04668 0.03264 0.01057 -0.00485 33 1PX -0.01898 -0.01824 0.13535 0.11578 0.00347 34 1PY 0.06459 0.11035 -0.10193 0.00707 -0.10407 35 1PZ 0.10586 -0.21401 0.12716 0.05947 0.16499 36 12 H 1S 0.03852 -0.03100 -0.23292 0.14917 -0.02523 37 13 H 1S 0.16567 0.15301 0.07958 -0.21479 -0.01145 38 14 H 1S -0.05397 0.14632 -0.09943 0.00089 -0.16342 39 15 O 1S 0.06517 -0.05627 0.08639 0.06901 0.04304 40 1PX -0.20567 0.04235 0.00892 -0.13897 0.07820 41 1PY 0.19505 0.05022 -0.06498 0.03395 0.19485 42 1PZ 0.07117 0.01275 -0.19529 -0.18893 -0.44429 43 16 S 1S -0.11109 -0.08433 -0.09970 -0.11546 0.04814 44 1PX 0.17662 0.15152 0.11487 0.15273 -0.00090 45 1PY -0.00023 0.20648 -0.06095 0.02302 -0.05072 46 1PZ 0.13602 0.09707 0.11377 0.11723 -0.05919 47 1D 0 0.01555 0.03483 0.07222 0.07276 0.01317 48 1D+1 0.05750 0.03654 0.04260 0.08104 -0.03579 49 1D-1 0.01318 0.08363 -0.05159 0.00805 0.17117 50 1D+2 -0.00036 0.00937 -0.00058 -0.01303 0.07024 51 1D-2 -0.02361 -0.01098 0.01919 -0.00452 -0.08105 52 17 O 1S -0.06555 -0.05868 -0.06801 -0.06831 0.01247 53 1PX 0.32801 0.26654 0.29668 0.48068 -0.16433 54 1PY 0.00461 0.41231 -0.23199 0.03326 0.65655 55 1PZ -0.11313 -0.15891 -0.19379 -0.20777 -0.02825 56 18 H 1S 0.05647 -0.13605 0.05819 0.04188 0.11005 57 19 H 1S -0.07192 0.11258 0.05350 0.11169 -0.05600 26 27 28 29 30 O O O O V Eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 0.00405 1 1 C 1S 0.00594 -0.00206 -0.00236 0.01216 -0.00108 2 1PX 0.03918 -0.03913 0.07768 -0.03478 -0.08363 3 1PY -0.04123 -0.02347 0.03884 -0.00305 -0.04618 4 1PZ 0.09562 0.27793 -0.41925 -0.03818 0.51440 5 2 C 1S 0.03084 0.00528 0.00606 -0.03497 -0.00181 6 1PX -0.11878 -0.10239 -0.01878 0.05435 0.07719 7 1PY 0.07085 -0.04969 -0.00228 -0.02630 0.03842 8 1PZ 0.06734 0.55950 0.03085 0.10113 -0.44440 9 3 C 1S -0.00618 -0.00271 -0.00335 0.02588 -0.00145 10 1PX 0.06077 -0.02691 -0.05989 -0.10850 0.01655 11 1PY -0.11489 -0.01981 -0.03648 -0.03258 0.01120 12 1PZ 0.00665 0.25476 0.47452 0.08428 -0.07279 13 4 C 1S 0.07196 -0.00911 -0.00268 0.01920 -0.00116 14 1PX -0.20288 0.04912 -0.08396 -0.00564 -0.08269 15 1PY 0.19672 0.01843 -0.04436 -0.01644 -0.05123 16 1PZ -0.10144 -0.24607 0.48662 0.07976 0.51385 17 5 C 1S -0.01554 0.00020 -0.00342 0.01317 -0.00119 18 1PX 0.10809 0.09056 0.00051 -0.02034 0.07715 19 1PY -0.03312 0.05392 -0.00472 0.00451 0.04422 20 1PZ -0.02800 -0.55295 0.04288 -0.06109 -0.46105 21 6 C 1S 0.01536 -0.00116 0.00075 0.00014 0.00024 22 1PX -0.09865 0.04876 0.06448 0.03324 0.00666 23 1PY 0.05103 0.02494 0.04020 0.00703 0.00255 24 1PZ 0.02581 -0.29258 -0.42343 -0.11316 -0.03879 25 7 H 1S -0.07878 -0.04597 -0.07268 0.02250 0.00359 26 8 H 1S 0.06422 0.00329 0.00482 -0.02359 -0.00004 27 9 H 1S -0.04747 0.00323 0.00295 -0.00869 -0.00040 28 10 C 1S 0.03102 0.01537 0.01687 -0.12834 -0.01444 29 1PX -0.14511 -0.03406 -0.02734 0.32346 0.02991 30 1PY 0.13332 0.04035 0.03887 -0.19120 -0.02368 31 1PZ 0.01021 -0.06769 -0.12082 -0.10286 -0.00747 32 11 C 1S -0.00103 0.00158 -0.00696 0.02294 -0.01012 33 1PX 0.14823 -0.00928 0.05276 -0.11526 0.02210 34 1PY -0.17802 0.00286 0.03787 -0.08568 0.01118 35 1PZ -0.13804 0.09480 -0.15364 -0.01144 -0.00583 36 12 H 1S -0.04335 0.00076 -0.00095 0.00288 -0.00039 37 13 H 1S -0.04601 -0.00123 -0.00379 0.01303 -0.00062 38 14 H 1S -0.02168 -0.05511 0.13164 -0.05855 0.06209 39 15 O 1S 0.01703 0.01642 -0.00787 -0.06164 0.00510 40 1PX -0.40903 0.01571 -0.03139 0.09105 0.01636 41 1PY 0.48368 -0.05341 -0.02430 0.14337 0.01780 42 1PZ 0.41151 -0.05381 0.13883 -0.14542 -0.00403 43 16 S 1S 0.09205 -0.07602 -0.07283 0.39560 0.02805 44 1PX -0.02047 0.04076 0.04099 -0.42211 0.05038 45 1PY -0.06579 0.00554 0.05863 -0.04982 -0.00223 46 1PZ -0.02983 0.03702 0.04708 -0.23837 0.03863 47 1D 0 -0.08853 0.02799 0.00684 -0.03486 -0.02205 48 1D+1 0.03623 -0.02726 -0.02523 0.18467 -0.00366 49 1D-1 0.07223 -0.00581 -0.02275 0.01697 -0.00023 50 1D+2 -0.00489 0.00142 -0.01435 0.02494 -0.00073 51 1D-2 -0.06171 -0.00163 0.00705 0.05824 0.00433 52 17 O 1S 0.02333 -0.00976 -0.00884 0.03846 -0.01317 53 1PX 0.06105 -0.05396 -0.05372 0.43900 -0.02342 54 1PY 0.08901 -0.01709 -0.09509 0.03752 0.00379 55 1PZ 0.17586 -0.07775 -0.04286 0.24069 0.03936 56 18 H 1S -0.21825 0.08684 -0.14810 0.00812 -0.07378 57 19 H 1S -0.00478 0.06600 0.11843 0.02961 -0.00795 31 32 33 34 35 V V V V V Eigenvalues -- 0.00550 0.01026 0.02674 0.04945 0.09008 1 1 C 1S -0.00049 -0.00404 0.00271 -0.00773 -0.00116 2 1PX 0.03350 0.00772 0.01746 0.00115 -0.06868 3 1PY 0.01910 0.00415 0.01028 0.00149 -0.03968 4 1PZ -0.19476 -0.00821 -0.11534 0.04659 0.41511 5 2 C 1S 0.00982 0.00552 -0.02769 0.03288 -0.00093 6 1PX 0.04303 -0.00986 0.03400 -0.03363 0.06838 7 1PY 0.03512 0.00767 -0.02000 0.02392 0.03177 8 1PZ -0.32987 0.01992 -0.00052 -0.00751 -0.39543 9 3 C 1S -0.00096 -0.06290 -0.00176 -0.00780 -0.00229 10 1PX -0.10055 0.06211 0.01239 -0.00053 -0.06467 11 1PY -0.05375 0.00628 -0.00169 0.03550 -0.04428 12 1PZ 0.55762 -0.00093 0.13381 -0.03683 0.39053 13 4 C 1S -0.00432 0.02043 0.01718 -0.03488 0.00854 14 1PX 0.03545 -0.02323 0.01494 0.02959 0.05434 15 1PY 0.02282 0.00299 -0.00063 0.00369 0.03243 16 1PZ -0.21431 -0.01360 -0.07720 0.00075 -0.37389 17 5 C 1S 0.00702 0.01640 -0.02349 0.00004 -0.00041 18 1PX 0.04759 -0.01919 0.03776 -0.00615 -0.06587 19 1PY 0.02863 -0.00497 0.01616 -0.00567 -0.03683 20 1PZ -0.33219 0.01785 -0.05245 0.04496 0.38886 21 6 C 1S -0.00229 -0.00464 0.00393 -0.00343 0.00270 22 1PX -0.08481 0.00605 -0.02715 0.01281 0.06577 23 1PY -0.04952 -0.00004 -0.01136 0.00636 0.03667 24 1PZ 0.53043 -0.01080 0.14312 -0.06218 -0.41108 25 7 H 1S -0.04241 0.05046 -0.06547 0.00131 -0.05839 26 8 H 1S 0.00144 0.00237 -0.00689 0.00943 0.00001 27 9 H 1S -0.00091 -0.00210 0.00056 0.00740 -0.00439 28 10 C 1S 0.04192 -0.02152 -0.14870 0.17887 -0.02370 29 1PX -0.07306 0.08261 0.28109 -0.28669 0.03625 30 1PY 0.05230 -0.06319 -0.18585 0.21433 -0.03523 31 1PZ 0.01149 -0.02058 -0.12856 0.09895 0.00264 32 11 C 1S 0.02109 0.06270 -0.07725 -0.01023 0.00520 33 1PX -0.04748 -0.19480 0.16022 0.05466 -0.01842 34 1PY -0.02980 -0.11443 0.09682 0.00582 -0.00369 35 1PZ -0.00785 -0.06625 0.06291 0.00669 -0.02495 36 12 H 1S -0.00139 0.00325 0.00173 -0.00247 0.00252 37 13 H 1S 0.00189 0.00293 -0.00590 -0.00042 -0.00050 38 14 H 1S -0.03057 -0.07757 -0.00246 -0.00187 -0.05334 39 15 O 1S -0.02742 -0.19534 0.09606 0.02882 -0.00369 40 1PX -0.01069 -0.08491 0.06145 0.09905 -0.02619 41 1PY -0.00699 0.31162 0.01403 -0.09021 -0.00889 42 1PZ -0.01841 -0.31381 -0.00992 -0.08194 -0.00257 43 16 S 1S -0.04844 0.15620 0.21154 -0.01735 0.00631 44 1PX -0.13006 0.35298 0.34411 -0.44891 0.03235 45 1PY 0.10333 0.61420 -0.26927 0.26646 -0.03812 46 1PZ -0.07152 0.02032 0.47108 0.53100 -0.00221 47 1D 0 0.04031 0.00044 -0.24790 -0.31387 0.00637 48 1D+1 0.01365 -0.02227 -0.02920 -0.00503 0.00500 49 1D-1 -0.00411 -0.04483 -0.01498 -0.04532 -0.00873 50 1D+2 0.02194 0.07893 -0.05856 0.07626 -0.01683 51 1D-2 -0.01807 -0.10460 0.08843 -0.08302 0.01959 52 17 O 1S 0.02200 -0.03526 -0.14034 -0.13222 -0.00008 53 1PX 0.04835 -0.15245 -0.13767 0.16210 -0.01348 54 1PY -0.04944 -0.26826 0.13944 -0.07359 0.01527 55 1PZ -0.06195 0.15946 0.35153 0.24814 0.00154 56 18 H 1S 0.03244 0.01187 0.02479 0.03099 0.06627 57 19 H 1S 0.08354 0.01200 0.06771 0.07372 0.07672 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12331 0.13721 0.16165 0.17056 1 1 C 1S -0.01101 -0.07196 0.03406 0.07866 -0.00029 2 1PX 0.03523 0.12880 -0.09095 0.03899 0.27388 3 1PY 0.04164 0.02931 -0.16660 0.23888 0.01788 4 1PZ 0.02188 0.02296 -0.02739 0.03173 0.04295 5 2 C 1S 0.00193 -0.04414 -0.11843 -0.01324 -0.01710 6 1PX 0.03507 0.21327 0.03181 0.03003 0.40097 7 1PY 0.02413 -0.03626 -0.16013 0.16473 -0.12011 8 1PZ -0.00658 0.03319 -0.01311 0.01239 0.06384 9 3 C 1S 0.00244 -0.13310 0.25393 0.33365 0.29899 10 1PX 0.11100 0.39220 -0.24496 -0.20914 0.11028 11 1PY 0.15784 0.04531 -0.30196 0.34943 -0.23297 12 1PZ 0.05401 0.06510 -0.06175 0.01229 -0.02655 13 4 C 1S 0.03704 -0.14600 -0.19068 -0.32199 0.27637 14 1PX 0.08681 0.39238 0.18572 0.26295 0.04744 15 1PY 0.14501 -0.20514 -0.29525 0.31501 0.22445 16 1PZ -0.00524 0.04507 -0.01093 0.06856 0.04552 17 5 C 1S -0.11147 -0.02012 0.08138 0.02067 -0.00703 18 1PX 0.13666 0.19974 -0.02470 0.01493 0.32447 19 1PY 0.07657 -0.03078 -0.11995 0.17272 0.05828 20 1PZ 0.04750 0.02906 -0.01012 0.02084 0.05285 21 6 C 1S 0.01195 -0.07693 -0.01276 -0.08160 0.01219 22 1PX -0.00218 0.13329 0.05172 0.01199 0.21953 23 1PY 0.04244 -0.08260 -0.16555 0.23703 -0.00763 24 1PZ -0.01047 0.01436 -0.00978 0.02199 0.03764 25 7 H 1S 0.07502 0.03020 -0.11417 0.09969 -0.18475 26 8 H 1S 0.00509 -0.06115 -0.07503 0.04624 -0.25490 27 9 H 1S 0.04401 0.03190 -0.09227 0.22775 -0.07209 28 10 C 1S 0.04756 0.15861 -0.12961 -0.11668 -0.00156 29 1PX 0.10296 0.28268 -0.31863 -0.12240 -0.14072 30 1PY 0.07765 0.21051 -0.25456 -0.06691 -0.14809 31 1PZ 0.02739 0.11555 -0.10930 -0.12324 0.06921 32 11 C 1S -0.20840 0.26233 0.11232 0.17954 -0.05425 33 1PX 0.46531 0.22396 0.39106 0.04943 -0.18620 34 1PY 0.34455 -0.36810 -0.16025 -0.13909 0.12234 35 1PZ 0.17169 -0.02769 0.04838 -0.04652 -0.04126 36 12 H 1S -0.02876 0.05691 0.07948 -0.23621 -0.08768 37 13 H 1S -0.04965 -0.04747 0.06109 -0.05963 -0.24850 38 14 H 1S -0.11924 0.03532 -0.00190 -0.08236 -0.04751 39 15 O 1S 0.11421 -0.00405 0.03710 -0.01928 -0.02166 40 1PX 0.42215 -0.12127 0.08088 -0.07702 0.00204 41 1PY 0.23379 0.00199 0.10946 0.00078 -0.04030 42 1PZ 0.15937 -0.00884 0.03370 -0.03084 -0.02153 43 16 S 1S 0.06130 -0.01377 0.02297 0.00239 -0.00772 44 1PX -0.00243 -0.02053 0.03827 0.03062 -0.01088 45 1PY 0.21499 -0.05894 0.09869 -0.01663 0.01882 46 1PZ -0.16304 -0.00968 -0.02262 0.02075 0.00826 47 1D 0 0.08448 -0.00312 0.01741 0.00183 -0.01059 48 1D+1 0.05080 0.01927 0.00151 -0.01616 -0.04300 49 1D-1 0.15526 -0.01982 0.11116 -0.03157 -0.03486 50 1D+2 0.18504 0.02244 0.00591 -0.07871 -0.07600 51 1D-2 -0.03941 -0.00455 -0.08048 0.01991 -0.05417 52 17 O 1S 0.02705 0.00562 0.00028 -0.00541 -0.00037 53 1PX -0.00642 0.00144 -0.00830 -0.00552 0.01527 54 1PY -0.10394 0.01982 -0.05517 0.01345 0.00138 55 1PZ -0.02374 -0.01715 0.01070 0.01045 -0.00189 56 18 H 1S -0.02367 0.01108 0.02060 -0.03712 -0.00469 57 19 H 1S 0.00952 0.07400 -0.09773 -0.06618 0.04668 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17826 0.18007 0.18553 0.19296 1 1 C 1S 0.10761 -0.14118 0.12524 -0.17598 0.01803 2 1PX 0.11846 0.03403 -0.22540 0.30312 -0.01287 3 1PY 0.44983 -0.18150 -0.01971 0.09945 -0.03738 4 1PZ 0.05713 -0.01810 -0.05002 0.05522 -0.00018 5 2 C 1S -0.00187 -0.14199 -0.02585 0.34236 -0.03829 6 1PX 0.21982 0.20911 -0.32152 0.07884 0.00770 7 1PY 0.04373 -0.13462 -0.00066 0.31553 -0.03184 8 1PZ 0.04880 0.03925 -0.02163 0.05081 -0.01374 9 3 C 1S -0.07494 0.29522 -0.10729 -0.13086 0.06470 10 1PX 0.05672 0.27085 -0.16024 -0.22790 0.01118 11 1PY -0.27542 0.13182 0.10812 0.12830 0.00918 12 1PZ -0.03707 0.00975 -0.09466 -0.04481 0.03942 13 4 C 1S 0.03205 -0.32650 0.12185 -0.17319 0.00629 14 1PX -0.08081 -0.22213 0.23049 -0.21989 0.04728 15 1PY -0.30515 0.13153 0.05437 -0.07784 0.08537 16 1PZ -0.03950 -0.01022 0.07093 -0.04839 -0.08336 17 5 C 1S -0.05120 0.05369 -0.11262 0.35596 -0.02633 18 1PX -0.30864 -0.34625 0.21658 0.02297 0.01577 19 1PY 0.13545 -0.00860 0.08909 -0.31209 0.04026 20 1PZ -0.03827 -0.06284 0.03385 -0.02263 0.04326 21 6 C 1S -0.07590 0.18681 -0.05043 -0.18016 0.03736 22 1PX -0.16274 -0.22057 0.03414 0.28374 -0.00296 23 1PY 0.49735 -0.12608 0.00713 -0.13492 -0.00055 24 1PZ 0.01978 -0.04398 0.01108 0.03303 -0.01346 25 7 H 1S -0.20461 -0.10991 -0.40355 -0.09987 0.04894 26 8 H 1S 0.08050 -0.02280 0.08551 -0.05718 -0.02549 27 9 H 1S 0.08412 0.00292 0.00704 0.05336 -0.00290 28 10 C 1S 0.04695 -0.07313 -0.02149 -0.03722 -0.03648 29 1PX -0.01531 0.01552 -0.00416 -0.00157 -0.01107 30 1PY -0.10095 -0.02097 -0.20937 -0.08470 0.00988 31 1PZ 0.12191 0.28601 0.42596 0.12006 -0.02894 32 11 C 1S -0.04347 0.07937 0.01435 -0.01243 -0.06551 33 1PX 0.08233 0.00340 -0.00264 0.05200 -0.15897 34 1PY -0.04939 0.06893 -0.05196 0.03370 -0.18570 35 1PZ 0.03719 0.01592 -0.00329 0.07846 0.57960 36 12 H 1S -0.08197 -0.00216 -0.01835 0.02268 -0.03094 37 13 H 1S -0.00966 0.12482 0.00430 -0.05967 -0.02461 38 14 H 1S 0.08685 -0.10517 0.02634 0.03405 0.56628 39 15 O 1S 0.01395 0.00090 -0.00848 0.01578 0.00828 40 1PX 0.03236 -0.00006 -0.00389 0.02925 0.01794 41 1PY 0.01509 -0.00383 -0.00029 0.01876 -0.00821 42 1PZ 0.01659 -0.00169 -0.00581 0.01004 -0.05396 43 16 S 1S 0.00011 -0.00733 -0.00710 0.00270 0.00361 44 1PX -0.00200 0.00569 0.02294 0.02222 0.00913 45 1PY 0.02252 0.00278 0.00946 0.00711 0.01404 46 1PZ -0.01776 -0.01779 -0.03481 -0.01380 0.01722 47 1D 0 -0.00071 0.00550 0.01246 0.01060 0.00118 48 1D+1 0.04159 0.09513 0.18392 0.14838 0.06250 49 1D-1 0.06133 -0.03923 -0.04886 0.02844 0.12786 50 1D+2 0.03103 0.00128 -0.01976 0.04212 0.13009 51 1D-2 -0.05885 -0.00458 -0.01528 0.04673 -0.01665 52 17 O 1S 0.00419 0.00529 0.00931 0.00256 -0.00536 53 1PX -0.00727 -0.02225 -0.04625 -0.03904 -0.01598 54 1PY -0.02153 0.00947 0.00683 -0.00598 -0.02951 55 1PZ -0.00674 -0.01108 -0.01838 -0.00311 0.01403 56 18 H 1S 0.03604 -0.10217 0.00760 -0.05971 -0.44326 57 19 H 1S 0.07780 0.34919 0.42208 0.13479 0.00062 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20675 0.20926 0.21084 1 1 C 1S 0.45549 0.06968 -0.06233 -0.05559 0.04994 2 1PX -0.06852 0.04603 0.02491 -0.05135 -0.00854 3 1PY 0.05116 -0.06256 0.03311 0.09627 -0.03985 4 1PZ -0.00357 0.00133 0.00698 0.00077 -0.00361 5 2 C 1S -0.25832 0.00277 0.18246 -0.25944 -0.06491 6 1PX -0.14589 0.00063 0.01529 0.14398 -0.02465 7 1PY -0.13073 -0.06867 -0.10851 0.22407 -0.02640 8 1PZ -0.03836 -0.00372 -0.00817 0.04196 -0.01036 9 3 C 1S 0.00979 0.06786 -0.04825 0.11858 -0.00562 10 1PX 0.13113 -0.00225 -0.11375 0.00994 0.12627 11 1PY -0.09534 -0.01817 -0.10996 -0.14763 0.07189 12 1PZ 0.01245 -0.01416 -0.02631 -0.01264 0.04321 13 4 C 1S -0.00572 -0.02141 0.07140 0.09666 -0.01430 14 1PX -0.15149 -0.03122 0.11761 0.02877 -0.03865 15 1PY -0.07241 0.05023 -0.13236 0.11363 0.03542 16 1PZ -0.03654 0.02417 -0.00177 0.01689 -0.00230 17 5 C 1S 0.30427 0.06313 -0.11072 -0.27073 0.07688 18 1PX 0.10381 -0.01528 -0.05880 0.10484 0.02017 19 1PY -0.07342 0.08553 0.08921 -0.33388 0.06119 20 1PZ 0.01324 -0.00164 0.00062 -0.01580 0.00902 21 6 C 1S -0.39691 0.05313 0.17879 -0.15664 -0.06689 22 1PX 0.10785 0.02451 0.02442 -0.05997 -0.05308 23 1PY 0.07328 0.01578 0.10258 -0.00500 -0.05588 24 1PZ 0.02130 0.00771 0.01347 -0.01038 -0.01405 25 7 H 1S 0.18600 0.24690 0.21061 0.08997 -0.27109 26 8 H 1S -0.28009 -0.12159 0.05265 0.12006 -0.05332 27 9 H 1S 0.06493 -0.07433 -0.24562 0.40413 0.03577 28 10 C 1S -0.13010 -0.19643 -0.12566 -0.08928 0.36074 29 1PX 0.00378 -0.06059 -0.12148 -0.10821 0.02245 30 1PY 0.15935 0.15425 0.14950 0.05603 -0.13917 31 1PZ 0.04175 0.01495 -0.03083 -0.01974 -0.15019 32 11 C 1S 0.10277 -0.36135 0.26216 -0.04381 0.09892 33 1PX -0.01178 0.03641 0.02076 -0.05926 -0.07269 34 1PY 0.14770 -0.24906 0.14539 0.02047 0.06908 35 1PZ 0.05229 -0.18740 0.07770 -0.00925 -0.04828 36 12 H 1S -0.17609 -0.13639 0.01725 0.48395 -0.10904 37 13 H 1S 0.19748 -0.06577 -0.20132 0.16084 0.11869 38 14 H 1S -0.12316 0.28242 -0.22141 0.00707 -0.11332 39 15 O 1S 0.00694 -0.00508 -0.00173 -0.00833 0.00187 40 1PX 0.00825 -0.01378 -0.01147 -0.00021 -0.05351 41 1PY 0.00386 0.00588 0.03109 0.00034 -0.11400 42 1PZ -0.00110 0.02863 -0.02993 -0.01195 -0.02248 43 16 S 1S -0.00294 -0.02083 -0.01508 -0.01214 -0.03701 44 1PX -0.00183 0.04280 0.03348 0.01944 0.02016 45 1PY -0.00572 0.00423 0.01539 0.01460 -0.00253 46 1PZ 0.00386 0.00964 0.02737 0.01600 0.04609 47 1D 0 0.00953 -0.01345 0.02019 -0.00223 -0.11666 48 1D+1 -0.00150 0.38321 0.41422 0.23806 0.59336 49 1D-1 -0.07870 0.12764 -0.29181 -0.06786 0.29652 50 1D+2 0.03624 0.12688 0.03588 0.00806 0.07670 51 1D-2 0.06777 0.18248 0.33889 0.13836 0.04819 52 17 O 1S -0.00114 -0.00043 -0.00367 -0.00175 0.00418 53 1PX -0.00088 -0.09388 -0.09325 -0.05301 -0.11227 54 1PY 0.02210 -0.02762 0.06378 0.01226 -0.06159 55 1PZ 0.00215 -0.00771 -0.00220 -0.00295 -0.03288 56 18 H 1S -0.15590 0.48053 -0.27449 0.01189 -0.05287 57 19 H 1S 0.14029 0.15308 0.06566 0.03648 -0.36046 51 52 53 54 55 V V V V V Eigenvalues -- 0.21692 0.22033 0.22254 0.22630 0.22871 1 1 C 1S -0.01213 -0.34650 -0.07647 -0.09009 0.00468 2 1PX -0.06369 -0.25419 -0.23262 0.27798 -0.00371 3 1PY 0.04581 0.25055 -0.15942 -0.22685 0.00926 4 1PZ -0.00668 -0.01971 -0.05252 0.02453 -0.00115 5 2 C 1S 0.01553 0.01524 -0.33758 0.02234 -0.00376 6 1PX -0.01225 0.18880 -0.03414 0.04640 0.00560 7 1PY -0.02542 -0.10285 0.24122 0.33861 -0.01682 8 1PZ -0.00334 0.02149 0.01457 0.03909 0.00462 9 3 C 1S -0.01066 0.07260 -0.04646 -0.13586 0.03012 10 1PX -0.04922 0.04652 0.07598 -0.15371 0.00488 11 1PY -0.04117 -0.12977 -0.13910 -0.14758 0.01265 12 1PZ -0.01756 -0.00464 0.00079 -0.04285 -0.01490 13 4 C 1S 0.03333 0.08561 0.01155 0.17375 -0.00908 14 1PX 0.02278 -0.01751 -0.10188 0.13449 0.01610 15 1PY -0.02015 -0.00231 -0.14112 -0.13555 0.02189 16 1PZ 0.01256 -0.00327 -0.03009 0.01072 0.01332 17 5 C 1S -0.05759 0.22138 0.19279 -0.04456 -0.01998 18 1PX -0.00712 0.20000 -0.06735 0.04584 0.00343 19 1PY -0.06486 0.14204 0.11282 0.33114 -0.01241 20 1PZ -0.01097 0.04718 0.00007 0.03836 -0.00296 21 6 C 1S 0.06351 -0.21765 0.28727 0.04845 -0.00426 22 1PX 0.10356 -0.01250 0.31074 -0.33228 -0.00311 23 1PY 0.07446 -0.24083 -0.02750 -0.20448 0.00938 24 1PZ 0.02509 -0.02493 0.04880 -0.07292 0.00091 25 7 H 1S 0.20015 0.07227 -0.02041 0.07837 -0.12374 26 8 H 1S 0.07941 0.53281 0.13681 -0.23580 0.00353 27 9 H 1S -0.04463 -0.09336 0.42866 0.26125 -0.00629 28 10 C 1S -0.23716 -0.06972 0.02274 -0.11231 0.06649 29 1PX 0.05073 -0.03913 -0.00167 -0.02973 -0.04615 30 1PY 0.10237 0.04064 0.01251 0.04833 -0.09780 31 1PZ 0.05331 0.00043 -0.00238 0.03041 0.06713 32 11 C 1S 0.17492 -0.02483 0.01046 0.07774 0.05080 33 1PX -0.08634 -0.02296 0.01780 -0.00042 -0.03423 34 1PY 0.08820 0.02481 0.03281 0.03147 -0.00822 35 1PZ -0.06093 0.00444 0.00393 0.01043 -0.04862 36 12 H 1S 0.10485 -0.28709 -0.21114 -0.23828 0.02459 37 13 H 1S -0.15957 0.24876 -0.42570 0.29464 0.00136 38 14 H 1S -0.17310 0.01320 -0.01952 -0.05307 -0.04602 39 15 O 1S 0.00380 -0.00051 0.00521 -0.00188 -0.01118 40 1PX -0.08837 0.00524 0.00554 -0.00962 -0.09862 41 1PY -0.15415 -0.00104 0.00486 -0.00388 0.00221 42 1PZ -0.02226 -0.00165 0.00915 -0.01505 -0.01533 43 16 S 1S -0.02432 -0.00221 -0.00124 -0.00187 -0.01071 44 1PX 0.01682 0.00304 -0.00228 0.00419 -0.00177 45 1PY -0.04581 0.00504 -0.00185 0.00543 0.02210 46 1PZ 0.02599 0.00382 0.00018 0.00218 0.00253 47 1D 0 -0.12752 -0.00046 0.00643 -0.01244 -0.02898 48 1D+1 -0.01237 0.00947 0.01402 -0.03449 -0.36769 49 1D-1 0.74677 0.01598 -0.07084 0.11106 0.23852 50 1D+2 -0.07309 -0.00056 0.07421 -0.08195 0.49389 51 1D-2 -0.19949 0.03489 0.01648 0.05818 0.70627 52 17 O 1S 0.00221 -0.00105 0.00021 -0.00049 0.00033 53 1PX 0.00000 -0.00345 -0.00160 0.00319 0.06051 54 1PY -0.13145 -0.00280 0.01382 -0.01865 -0.03988 55 1PZ -0.01274 0.00170 -0.00105 0.00145 0.00150 56 18 H 1S -0.09718 0.00492 -0.01153 -0.05911 0.00074 57 19 H 1S 0.19736 0.04369 -0.01649 0.08841 -0.00048 56 57 V V Eigenvalues -- 0.23395 0.26673 1 1 C 1S -0.02209 0.00197 2 1PX 0.03766 -0.00219 3 1PY -0.00235 -0.00082 4 1PZ 0.00605 -0.00064 5 2 C 1S 0.03105 -0.00366 6 1PX 0.01936 -0.00164 7 1PY 0.02785 -0.00316 8 1PZ 0.00534 0.00050 9 3 C 1S 0.01715 -0.00380 10 1PX -0.06952 0.01398 11 1PY -0.02279 0.00177 12 1PZ -0.01083 -0.00317 13 4 C 1S 0.03279 0.00311 14 1PX 0.03774 -0.00293 15 1PY 0.00758 0.00121 16 1PZ 0.01584 0.00303 17 5 C 1S -0.03340 0.00011 18 1PX 0.02108 -0.00007 19 1PY 0.02415 0.00062 20 1PZ 0.00313 -0.00065 21 6 C 1S -0.00554 0.00033 22 1PX -0.04546 0.00062 23 1PY -0.01735 0.00057 24 1PZ -0.00833 0.00026 25 7 H 1S 0.05128 -0.01764 26 8 H 1S -0.01127 -0.00023 27 9 H 1S -0.00122 0.00150 28 10 C 1S -0.12686 0.05774 29 1PX 0.03518 -0.04085 30 1PY -0.06247 0.03147 31 1PZ -0.05626 0.02491 32 11 C 1S 0.07600 0.02283 33 1PX -0.05751 -0.02413 34 1PY 0.02116 0.00300 35 1PZ -0.08244 -0.02712 36 12 H 1S 0.00394 0.00032 37 13 H 1S 0.04164 -0.00074 38 14 H 1S -0.07604 -0.01541 39 15 O 1S 0.02135 0.01627 40 1PX -0.09397 -0.03484 41 1PY -0.14601 -0.07572 42 1PZ 0.07805 0.03602 43 16 S 1S -0.01076 0.06507 44 1PX 0.03920 -0.05903 45 1PY -0.13721 -0.01529 46 1PZ 0.02939 0.24629 47 1D 0 0.03009 0.86967 48 1D+1 0.05028 0.04265 49 1D-1 -0.16992 0.14083 50 1D+2 0.78678 -0.02421 51 1D-2 -0.46757 0.00954 52 17 O 1S -0.00472 -0.13139 53 1PX -0.00883 -0.00710 54 1PY 0.05441 0.00819 55 1PZ 0.00670 0.34269 56 18 H 1S 0.00344 -0.00011 57 19 H 1S 0.02452 -0.01019 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.05970 1.02899 3 1PY -0.03781 -0.04272 1.00156 4 1PZ 0.00565 0.00304 -0.00518 0.98389 5 2 C 1S 0.29327 -0.44490 -0.19899 -0.09109 1.10919 6 1PX 0.43181 -0.46911 -0.27178 -0.21342 -0.00642 7 1PY 0.21600 -0.27059 -0.02445 -0.10785 -0.06576 8 1PZ 0.09026 -0.21356 -0.10861 0.63782 -0.00803 9 3 C 1S -0.00307 0.01933 -0.00131 0.00306 0.29619 10 1PX -0.00049 0.00661 0.00601 0.00241 0.39565 11 1PY 0.00234 -0.02252 0.00556 -0.00517 -0.27034 12 1PZ 0.00012 -0.00102 0.00108 -0.00231 0.03995 13 4 C 1S -0.02365 0.01051 -0.01112 0.00199 -0.00768 14 1PX -0.01493 -0.00854 -0.02186 0.04914 -0.00047 15 1PY 0.00674 -0.01715 -0.01418 0.02826 0.01074 16 1PZ -0.00173 0.05101 0.02449 -0.31812 0.00150 17 5 C 1S 0.00137 0.00812 -0.00560 0.00118 -0.02403 18 1PX -0.00003 0.00805 -0.02088 -0.00084 -0.00062 19 1PY 0.01074 0.00896 0.01706 0.00252 0.01665 20 1PZ 0.00097 0.00169 -0.00141 0.00423 0.00105 21 6 C 1S 0.28864 0.02869 0.48796 0.04892 0.00153 22 1PX -0.04197 0.11135 -0.04073 -0.09153 0.00853 23 1PY -0.48680 -0.04990 -0.63146 -0.12533 0.00536 24 1PZ -0.05189 -0.09268 -0.12373 0.62270 0.00173 25 7 H 1S 0.00468 -0.00645 -0.00106 -0.00320 -0.01316 26 8 H 1S 0.57122 0.65109 -0.45780 0.06560 -0.01923 27 9 H 1S -0.01531 0.01482 0.00350 0.00337 0.56862 28 10 C 1S 0.02425 -0.03423 -0.01349 -0.00761 -0.02082 29 1PX 0.03342 -0.04503 -0.02166 -0.00739 -0.02913 30 1PY 0.01300 -0.02210 -0.00813 -0.00072 0.01105 31 1PZ 0.00963 -0.01169 -0.00464 -0.01460 -0.00852 32 11 C 1S 0.00428 -0.00263 -0.00090 0.00228 0.01961 33 1PX 0.00568 0.00037 0.00207 -0.00947 0.03181 34 1PY -0.00754 0.00451 -0.00065 -0.00567 -0.02490 35 1PZ -0.00007 -0.00400 -0.00212 0.02647 0.00185 36 12 H 1S 0.04453 0.00223 0.06342 0.00584 0.00917 37 13 H 1S -0.01813 0.00158 -0.01974 -0.00101 0.04356 38 14 H 1S -0.00170 0.00755 0.00355 -0.03483 -0.00424 39 15 O 1S -0.00038 0.00110 0.00035 0.00007 0.00494 40 1PX -0.00162 0.00076 -0.00099 -0.00595 -0.00280 41 1PY 0.00191 -0.00150 -0.00006 -0.00275 0.00557 42 1PZ -0.00146 0.00327 0.00121 -0.00469 0.00592 43 16 S 1S 0.00057 -0.00013 -0.00104 -0.00182 0.00609 44 1PX -0.00763 0.01189 0.00389 -0.00106 0.03755 45 1PY 0.00355 -0.00668 -0.00152 -0.00633 -0.01920 46 1PZ 0.00090 -0.00106 0.00011 -0.00220 -0.00307 47 1D 0 -0.00068 0.00062 0.00006 0.00295 -0.00123 48 1D+1 0.00253 -0.00360 -0.00129 -0.00020 -0.00946 49 1D-1 -0.00127 0.00229 0.00086 0.00063 0.00684 50 1D+2 0.00178 -0.00332 -0.00091 -0.00105 -0.00123 51 1D-2 0.00115 -0.00183 -0.00092 -0.00028 -0.00784 52 17 O 1S -0.00038 0.00040 0.00013 0.00087 0.00082 53 1PX 0.00179 -0.00333 -0.00121 0.00386 -0.01048 54 1PY -0.00175 0.00313 0.00091 0.00121 0.00819 55 1PZ 0.00091 -0.00058 -0.00045 -0.00462 0.00099 56 18 H 1S -0.00135 -0.00611 -0.00418 0.04193 -0.00452 57 19 H 1S 0.00132 -0.00258 -0.00097 0.00309 0.00512 6 7 8 9 10 6 1PX 0.98328 7 1PY 0.00940 1.07185 8 1PZ -0.00799 0.00453 1.03697 9 3 C 1S -0.40969 0.28446 -0.03896 1.07825 10 1PX -0.37709 0.35191 -0.13727 0.00791 0.91968 11 1PY 0.35591 -0.13028 -0.01393 0.00283 -0.02070 12 1PZ -0.13487 -0.01240 0.61995 0.00267 -0.00905 13 4 C 1S 0.01344 -0.01899 -0.00051 0.30994 0.01859 14 1PX 0.00241 0.01854 0.00025 -0.05252 0.12639 15 1PY -0.02120 0.01935 -0.00327 -0.48879 -0.02343 16 1PZ -0.00521 0.00331 0.01545 -0.05178 -0.09228 17 5 C 1S -0.00326 -0.01707 -0.00120 -0.00607 0.00156 18 1PX -0.03126 -0.00190 0.04744 0.01313 -0.00232 19 1PY -0.00177 0.00639 0.03140 0.01590 -0.01815 20 1PZ 0.04969 0.02923 -0.31929 0.00410 -0.00392 21 6 C 1S -0.00266 -0.01091 -0.00138 -0.02453 -0.01471 22 1PX 0.01084 -0.00858 0.00328 0.01368 -0.00503 23 1PY 0.02201 0.01704 0.00525 0.00903 0.00970 24 1PZ 0.00652 0.00160 -0.01033 0.00180 0.05522 25 7 H 1S 0.01586 -0.01005 -0.03358 0.00809 -0.01195 26 8 H 1S -0.01631 -0.01169 -0.00329 0.04714 0.05027 27 9 H 1S -0.05633 -0.79315 -0.08016 -0.01364 -0.02479 28 10 C 1S 0.01812 0.00775 0.00395 0.24643 -0.38271 29 1PX 0.02545 -0.02228 0.00682 0.42022 -0.48404 30 1PY 0.01112 -0.00486 0.00797 0.23600 -0.32850 31 1PZ 0.01570 0.00471 -0.04033 0.10583 -0.15904 32 11 C 1S -0.02511 0.01984 -0.00059 -0.00338 0.00251 33 1PX -0.03993 0.03200 -0.00746 -0.02474 0.00854 34 1PY 0.03106 -0.02145 0.00085 0.01150 0.01405 35 1PZ -0.00082 0.00287 -0.00908 -0.00386 0.00939 36 12 H 1S 0.00062 0.00457 0.00019 0.04592 0.00001 37 13 H 1S 0.05525 0.02842 0.01168 0.00695 0.00754 38 14 H 1S 0.00460 -0.00469 0.00340 0.02398 -0.00275 39 15 O 1S -0.00632 0.00599 -0.00424 -0.01312 0.00982 40 1PX 0.00311 -0.00021 0.00426 -0.02067 0.00404 41 1PY -0.00466 0.00141 -0.00271 0.01697 -0.02426 42 1PZ -0.00772 0.00686 -0.00337 -0.02492 0.01957 43 16 S 1S -0.00699 0.00244 -0.00508 0.01517 -0.01949 44 1PX -0.03385 0.02166 -0.03531 -0.00204 0.00146 45 1PY 0.02326 -0.01549 0.01924 0.01766 -0.03229 46 1PZ 0.00508 0.00100 -0.00742 -0.00278 -0.00287 47 1D 0 -0.00044 -0.00193 0.00702 -0.00402 0.01103 48 1D+1 0.00903 -0.00480 0.00532 0.00719 -0.01067 49 1D-1 -0.00795 0.00431 -0.00249 -0.00904 0.01104 50 1D+2 0.00422 -0.00241 0.00258 0.01547 -0.03088 51 1D-2 0.00707 -0.00521 0.00685 0.00579 -0.00589 52 17 O 1S -0.00122 0.00015 0.00171 -0.00166 0.00263 53 1PX 0.00915 -0.00537 0.00988 -0.01112 0.01038 54 1PY -0.00957 0.00791 -0.01033 -0.01523 0.01607 55 1PZ -0.00016 0.00052 -0.00544 0.01159 -0.01612 56 18 H 1S 0.00639 -0.00399 -0.00293 0.01933 0.01179 57 19 H 1S -0.01694 0.00047 0.06253 0.00976 -0.00553 11 12 13 14 15 11 1PY 0.93782 12 1PZ -0.00276 0.96117 13 4 C 1S 0.49009 0.04496 1.10259 14 1PX -0.06407 -0.09205 -0.02063 0.97858 15 1PY -0.60538 -0.12286 0.01067 0.00239 0.98096 16 1PZ -0.12981 0.63781 -0.00636 -0.00697 -0.00363 17 5 C 1S -0.00281 -0.00024 0.29555 0.43055 0.19542 18 1PX 0.01256 -0.00126 -0.44175 -0.47055 -0.26774 19 1PY 0.01234 -0.00317 -0.20888 -0.26962 -0.01940 20 1PZ 0.00451 0.01029 -0.09390 -0.20516 -0.10843 21 6 C 1S -0.00436 -0.00267 -0.00106 -0.00384 -0.00014 22 1PX 0.00601 0.05324 0.01664 0.01363 0.01912 23 1PY -0.01918 0.03012 -0.00092 -0.00968 0.00505 24 1PZ 0.03016 -0.31555 0.00384 0.00438 0.00569 25 7 H 1S -0.01910 0.02141 0.03094 0.00482 -0.04174 26 8 H 1S -0.03647 0.00499 0.00667 0.00643 -0.00201 27 9 H 1S 0.00256 -0.00288 0.04511 -0.00756 -0.05910 28 10 C 1S -0.18696 -0.07746 -0.00863 0.00095 0.02371 29 1PX -0.30231 -0.14678 -0.02298 0.01812 0.02534 30 1PY -0.07318 -0.07165 -0.01981 -0.01293 0.04037 31 1PZ -0.07700 0.11370 -0.00264 0.00556 0.01483 32 11 C 1S -0.00898 -0.00487 0.24827 -0.35402 0.25425 33 1PX -0.03916 0.01332 0.35920 -0.36047 0.35427 34 1PY 0.02068 0.01337 -0.32997 0.41781 -0.21818 35 1PZ -0.00298 -0.03912 0.00672 -0.01520 0.00661 36 12 H 1S 0.05894 0.00537 -0.01541 -0.02654 -0.00391 37 13 H 1S 0.00275 0.00136 0.04616 0.05607 0.02640 38 14 H 1S 0.03345 0.06039 -0.01032 0.02193 -0.00273 39 15 O 1S -0.00718 0.00194 0.01814 -0.01294 0.02637 40 1PX -0.02011 0.00484 -0.05671 0.06318 -0.04680 41 1PY -0.01680 -0.00095 0.04592 -0.04078 0.04396 42 1PZ -0.00717 0.01129 0.00956 -0.00026 0.01453 43 16 S 1S -0.01884 -0.00771 -0.00619 0.00335 0.00048 44 1PX 0.01844 0.01748 -0.03021 0.02371 0.00706 45 1PY 0.00424 0.00618 -0.00711 0.00266 -0.02401 46 1PZ -0.00199 0.00749 0.01018 -0.00716 0.01012 47 1D 0 0.00588 -0.00383 -0.00387 0.00392 -0.00735 48 1D+1 -0.00794 -0.00304 0.01144 -0.01082 -0.00066 49 1D-1 0.00051 0.00215 0.00690 -0.00731 0.01002 50 1D+2 -0.01067 -0.00217 -0.00175 -0.00039 0.00376 51 1D-2 -0.00411 -0.00472 -0.00550 0.00849 -0.01275 52 17 O 1S 0.00299 -0.00100 -0.00218 0.00121 -0.00228 53 1PX -0.00140 -0.00635 0.01005 -0.01173 -0.00440 54 1PY 0.00016 0.00484 0.00179 -0.00084 0.00718 55 1PZ -0.01270 0.00316 0.00044 0.00082 0.00487 56 18 H 1S 0.03125 -0.06339 -0.01425 0.01701 -0.01584 57 19 H 1S -0.00540 -0.04288 0.01267 -0.01193 -0.02218 16 17 18 19 20 16 1PZ 1.03063 17 5 C 1S 0.08940 1.10518 18 1PX -0.20850 0.00880 0.97016 19 1PY -0.10781 0.06901 0.00077 1.06471 20 1PZ 0.60181 0.00663 -0.00537 0.00519 1.00211 21 6 C 1S -0.00053 0.29318 0.39591 -0.28783 0.03728 22 1PX 0.00739 -0.41135 -0.37903 0.35575 -0.13974 23 1PY 0.00128 0.27428 0.35774 -0.13484 -0.01776 24 1PZ -0.02083 -0.04264 -0.13915 -0.01865 0.65822 25 7 H 1S -0.04578 -0.00368 0.00529 0.00304 -0.00113 26 8 H 1S 0.00076 0.04379 0.05037 -0.03777 0.00428 27 9 H 1S -0.00706 0.01019 -0.00151 -0.00538 -0.00071 28 10 C 1S 0.00175 0.01963 -0.02686 -0.01568 -0.00707 29 1PX 0.01296 0.03537 -0.05022 -0.02580 -0.00501 30 1PY 0.00734 0.01957 -0.02523 -0.01245 -0.00845 31 1PZ -0.04615 0.00657 -0.00778 -0.00445 -0.01164 32 11 C 1S -0.02756 -0.02937 0.02727 -0.00729 -0.00026 33 1PX -0.04351 -0.00448 -0.00684 0.00857 0.01362 34 1PY 0.02497 0.01099 -0.03345 -0.00554 0.00286 35 1PZ 0.13420 0.00632 -0.00345 0.00554 -0.03566 36 12 H 1S -0.00411 0.56901 0.05602 0.79305 0.08486 37 13 H 1S 0.01180 -0.01949 -0.01196 0.01439 -0.00009 38 14 H 1S -0.02553 -0.00583 -0.00562 -0.00119 0.04893 39 15 O 1S 0.00276 0.01040 -0.01409 -0.00081 -0.00160 40 1PX 0.01208 0.04427 -0.05227 -0.01575 0.00197 41 1PY 0.00151 0.00481 -0.00751 0.00023 0.00329 42 1PZ -0.01429 0.01663 -0.02013 -0.00275 0.00025 43 16 S 1S -0.00168 0.00973 -0.01312 -0.00546 0.00271 44 1PX -0.02421 0.00154 -0.00332 -0.00451 -0.00012 45 1PY 0.01035 -0.00398 0.00396 -0.00207 0.00607 46 1PZ -0.00331 -0.00079 0.00045 0.00125 0.00104 47 1D 0 0.00805 -0.00224 0.00315 0.00082 -0.00191 48 1D+1 0.00454 0.00068 -0.00045 0.00056 -0.00006 49 1D-1 0.00044 0.00245 -0.00256 0.00044 -0.00070 50 1D+2 0.00620 0.00382 -0.00490 -0.00171 -0.00078 51 1D-2 0.00680 0.00296 -0.00404 -0.00094 0.00088 52 17 O 1S 0.00041 -0.00082 0.00128 0.00023 -0.00078 53 1PX 0.01109 0.00093 0.00005 0.00111 -0.00353 54 1PY -0.00706 0.00458 -0.00484 -0.00021 -0.00316 55 1PZ -0.00507 0.00475 -0.00712 -0.00268 0.00430 56 18 H 1S 0.03479 0.00307 0.00289 0.00326 -0.06021 57 19 H 1S 0.06663 -0.00007 -0.00073 -0.00043 0.00413 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.06463 1.04546 23 1PY 0.02737 0.03541 0.99291 24 1PZ 0.01239 0.00787 0.00407 1.01526 25 7 H 1S -0.00080 -0.00298 -0.00364 0.02546 0.80710 26 8 H 1S -0.01865 0.00378 0.02095 0.00325 -0.00332 27 9 H 1S 0.04433 -0.00652 -0.06315 -0.00695 0.01894 28 10 C 1S 0.00461 -0.00293 0.00175 -0.00012 0.50645 29 1PX 0.00648 0.00004 -0.00172 -0.00459 -0.02647 30 1PY 0.00651 -0.00297 0.00009 -0.00456 -0.72925 31 1PZ 0.00218 -0.00653 -0.00192 0.03070 0.39297 32 11 C 1S 0.02606 -0.03456 0.02122 -0.00530 0.00513 33 1PX 0.02561 -0.03033 0.02191 0.00248 0.00387 34 1PY -0.02379 0.03304 -0.02110 0.00805 -0.00004 35 1PZ -0.00098 0.00404 0.00018 -0.01017 0.00095 36 12 H 1S -0.01604 0.01554 -0.00817 0.00265 0.00588 37 13 H 1S 0.57158 0.70784 0.33747 0.14696 0.00044 38 14 H 1S 0.00177 -0.00272 0.00027 0.00170 0.00518 39 15 O 1S -0.00059 0.00153 0.00005 0.00201 0.01609 40 1PX -0.01179 0.01750 -0.00959 -0.00149 0.00496 41 1PY 0.00320 -0.00313 0.00243 0.00055 -0.05053 42 1PZ -0.00302 0.00374 -0.00197 0.00620 0.01049 43 16 S 1S -0.00100 0.00168 -0.00121 0.00178 0.00574 44 1PX -0.00160 -0.00224 -0.00154 0.02170 -0.01588 45 1PY 0.00129 0.00004 0.00017 -0.00996 -0.04677 46 1PZ 0.00065 -0.00126 0.00024 0.00497 0.02611 47 1D 0 -0.00022 0.00079 0.00028 -0.00486 -0.02170 48 1D+1 0.00064 0.00007 0.00038 -0.00361 0.01963 49 1D-1 -0.00026 0.00021 0.00019 0.00088 -0.00976 50 1D+2 0.00032 0.00072 -0.00030 -0.00213 -0.02860 51 1D-2 -0.00107 0.00251 -0.00104 -0.00367 -0.00694 52 17 O 1S -0.00006 0.00004 0.00009 -0.00103 -0.00444 53 1PX 0.00017 0.00109 0.00058 -0.00773 0.00411 54 1PY -0.00131 0.00049 -0.00064 0.00670 0.02750 55 1PZ -0.00018 0.00020 -0.00077 0.00396 0.00916 56 18 H 1S -0.00031 0.00107 -0.00088 -0.00256 0.00846 57 19 H 1S -0.00082 0.00799 0.00443 -0.04346 0.04165 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S -0.01353 0.84794 28 10 C 1S -0.00736 -0.01376 1.13369 29 1PX -0.01274 -0.01280 -0.06712 1.11262 30 1PY -0.00525 -0.01281 0.00227 -0.04425 1.16916 31 1PZ -0.00329 -0.00640 0.00384 -0.01374 -0.02041 32 11 C 1S 0.00597 -0.00689 -0.02251 0.01159 -0.02271 33 1PX 0.00786 -0.01209 0.01140 -0.04207 0.00734 34 1PY -0.00585 0.00939 0.02419 -0.01128 0.02059 35 1PZ 0.00016 -0.00089 0.00886 -0.01555 0.00917 36 12 H 1S -0.01322 0.00935 -0.00883 -0.01193 -0.01014 37 13 H 1S -0.01248 -0.01237 0.00541 0.00953 0.00347 38 14 H 1S 0.00015 0.00542 0.00373 0.00064 -0.00275 39 15 O 1S 0.00114 -0.00188 0.01047 -0.02179 -0.00271 40 1PX -0.00193 -0.00240 -0.03698 0.05330 -0.02403 41 1PY 0.00044 -0.00134 0.04539 -0.06968 0.07181 42 1PZ 0.00136 -0.00196 0.01864 -0.02050 -0.01148 43 16 S 1S 0.00036 -0.00052 0.07589 -0.15529 0.11655 44 1PX 0.00735 0.00653 0.36025 -0.48471 0.41064 45 1PY -0.00484 0.00042 -0.18647 0.29823 -0.10551 46 1PZ -0.00050 -0.00149 -0.05329 0.08104 -0.05781 47 1D 0 0.00012 0.00088 -0.03152 0.04537 -0.02772 48 1D+1 -0.00190 -0.00198 -0.07733 0.12228 -0.09629 49 1D-1 0.00145 0.00018 0.04424 -0.07748 0.04334 50 1D+2 -0.00140 -0.00070 0.01792 -0.00273 0.06293 51 1D-2 -0.00151 -0.00066 -0.07733 0.11974 -0.06804 52 17 O 1S 0.00024 0.00042 0.00685 -0.00936 0.00574 53 1PX -0.00205 -0.00215 -0.12090 0.16783 -0.13215 54 1PY 0.00216 -0.00033 0.06293 -0.08505 0.02727 55 1PZ -0.00028 -0.00091 0.01763 -0.04096 0.03522 56 18 H 1S -0.00038 0.00383 -0.00218 0.00606 -0.00327 57 19 H 1S 0.00067 0.00442 0.50515 -0.06080 -0.12059 31 32 33 34 35 31 1PZ 1.19151 32 11 C 1S -0.01298 1.09745 33 1PX 0.01427 0.05985 0.82955 34 1PY 0.01568 0.09349 -0.06068 0.99120 35 1PZ 0.00913 0.04513 -0.09526 -0.05474 1.10129 36 12 H 1S -0.00372 -0.01433 -0.00703 0.01975 0.00288 37 13 H 1S 0.00204 -0.00904 -0.00631 0.01010 0.00116 38 14 H 1S -0.00178 0.52290 0.14211 0.60312 -0.54104 39 15 O 1S 0.01524 0.08067 -0.25119 -0.13895 -0.09727 40 1PX -0.01652 0.34190 -0.50300 -0.38280 -0.26295 41 1PY 0.01589 0.12001 -0.26649 -0.00570 -0.10879 42 1PZ -0.00394 0.14207 -0.30857 -0.17078 -0.01908 43 16 S 1S 0.07006 0.05130 -0.08957 -0.04452 -0.04582 44 1PX 0.20388 -0.00306 0.04375 0.02802 0.01201 45 1PY -0.11019 0.02519 0.04046 0.04690 -0.02155 46 1PZ 0.08112 -0.01635 0.00183 -0.01068 0.00488 47 1D 0 -0.07309 -0.01106 0.02772 0.01980 0.01499 48 1D+1 -0.00780 0.00563 -0.02093 -0.01576 -0.00603 49 1D-1 -0.00322 0.00649 -0.04131 -0.03250 -0.01053 50 1D+2 0.01103 0.00608 -0.02296 -0.01706 -0.00566 51 1D-2 -0.04935 0.01563 -0.02289 -0.02035 -0.00629 52 17 O 1S -0.02214 -0.00558 0.01221 0.00627 0.00411 53 1PX -0.06570 -0.00430 -0.01896 -0.01524 -0.00421 54 1PY 0.03759 0.00126 -0.04754 -0.04204 -0.01056 55 1PZ 0.06016 0.02789 -0.04876 -0.02346 -0.02267 56 18 H 1S 0.00564 0.52934 -0.18427 0.27465 0.75197 57 19 H 1S -0.81380 0.00295 -0.00199 -0.00261 -0.00712 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S -0.01330 0.85082 38 14 H 1S 0.01411 -0.00094 0.84477 39 15 O 1S 0.00120 0.00160 -0.01383 1.86818 40 1PX 0.00808 0.00945 -0.01202 -0.15669 1.47904 41 1PY -0.00254 -0.00001 0.00909 0.06992 -0.21927 42 1PZ 0.00246 0.00284 0.00723 -0.16278 -0.17526 43 16 S 1S -0.00046 0.00206 0.01624 0.00017 -0.06515 44 1PX -0.00289 -0.00009 0.04210 0.08904 0.10826 45 1PY 0.00040 -0.00036 0.09958 0.23174 -0.16204 46 1PZ -0.00033 -0.00011 -0.01414 -0.08659 0.01419 47 1D 0 0.00038 -0.00043 -0.00216 0.01805 0.04469 48 1D+1 0.00053 0.00022 -0.01038 -0.02478 -0.03098 49 1D-1 -0.00003 0.00015 -0.02605 -0.06175 0.02296 50 1D+2 -0.00076 0.00085 -0.01633 -0.03629 0.07248 51 1D-2 0.00144 0.00100 0.00252 0.00086 0.07266 52 17 O 1S 0.00008 -0.00020 0.00255 0.02023 0.00662 53 1PX 0.00120 0.00018 -0.00945 -0.03590 -0.03768 54 1PY 0.00021 0.00073 -0.03478 -0.10267 0.03088 55 1PZ -0.00053 0.00112 0.00403 -0.03009 -0.03268 56 18 H 1S 0.00917 0.00099 0.00189 0.01898 0.01657 57 19 H 1S 0.00183 0.00064 0.00902 -0.00198 -0.00415 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.11325 1.70440 43 16 S 1S -0.15032 0.07045 1.83092 44 1PX -0.31256 0.15065 -0.27531 1.04361 45 1PY -0.50545 0.37398 -0.09211 0.02067 0.76799 46 1PZ 0.21310 0.14653 -0.20133 0.13807 0.05230 47 1D 0 -0.01958 -0.16084 -0.04027 0.00753 0.00888 48 1D+1 0.10508 -0.01763 0.08215 -0.07444 -0.00608 49 1D-1 0.20659 -0.03795 0.02718 -0.00394 -0.00063 50 1D+2 0.08544 -0.10799 0.02001 -0.01462 -0.07189 51 1D-2 -0.13315 0.03990 0.01690 -0.06485 0.06993 52 17 O 1S -0.02959 -0.04518 0.08299 -0.00503 0.01719 53 1PX 0.11413 -0.07135 0.10418 0.39034 0.02107 54 1PY 0.16924 -0.15753 0.02278 0.01855 0.51829 55 1PZ -0.01494 0.12700 -0.24471 -0.11079 -0.10773 56 18 H 1S -0.02771 -0.08304 0.00016 0.00834 -0.00674 57 19 H 1S 0.00100 0.01694 -0.01020 0.00057 -0.00595 46 47 48 49 50 46 1PZ 0.78723 47 1D 0 0.19062 0.08238 48 1D+1 -0.03974 -0.00676 0.10890 49 1D-1 0.00334 -0.00658 0.00582 0.10135 50 1D+2 -0.00858 0.00482 0.00223 0.02902 0.02244 51 1D-2 -0.01410 0.00549 0.02007 -0.03987 -0.01354 52 17 O 1S 0.35343 0.07075 -0.00864 0.00144 -0.00080 53 1PX -0.01216 0.02417 0.37663 0.00071 -0.00620 54 1PY -0.08325 -0.02545 0.00542 0.35519 0.06284 55 1PZ -0.78875 -0.26673 0.06305 -0.00989 -0.00176 56 18 H 1S -0.02270 0.02035 -0.00303 -0.00553 0.00580 57 19 H 1S -0.06227 0.04201 -0.02000 0.01720 -0.00765 51 52 53 54 55 51 1D-2 0.03930 52 17 O 1S 0.00072 1.88527 53 1PX 0.05193 -0.00980 1.77376 54 1PY -0.09243 0.01258 -0.01678 1.70570 55 1PZ 0.00839 0.27198 0.06610 0.00148 1.32686 56 18 H 1S 0.00325 0.00848 0.00168 0.01412 -0.01568 57 19 H 1S 0.00393 0.02156 0.01860 -0.01115 -0.05570 56 57 56 18 H 1S 0.85289 57 19 H 1S -0.00912 0.80515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.00000 1.02899 3 1PY 0.00000 0.00000 1.00156 4 1PZ 0.00000 0.00000 0.00000 0.98389 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.98328 7 1PY 0.00000 1.07185 8 1PZ 0.00000 0.00000 1.03697 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91968 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.93782 12 1PZ 0.00000 0.96117 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 0.97858 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98096 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.03063 17 5 C 1S 0.00000 1.10518 18 1PX 0.00000 0.00000 0.97016 19 1PY 0.00000 0.00000 0.00000 1.06471 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00211 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.00000 1.04546 23 1PY 0.00000 0.00000 0.99291 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80710 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S 0.00000 0.84794 28 10 C 1S 0.00000 0.00000 1.13369 29 1PX 0.00000 0.00000 0.00000 1.11262 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16916 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PZ 1.19151 32 11 C 1S 0.00000 1.09745 33 1PX 0.00000 0.00000 0.82955 34 1PY 0.00000 0.00000 0.00000 0.99120 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10129 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84477 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47904 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.00000 1.70440 43 16 S 1S 0.00000 0.00000 1.83092 44 1PX 0.00000 0.00000 0.00000 1.04361 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76799 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 0.78723 47 1D 0 0.00000 0.08238 48 1D+1 0.00000 0.00000 0.10890 49 1D-1 0.00000 0.00000 0.00000 0.10135 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02244 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 0.03930 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77376 54 1PY 0.00000 0.00000 0.00000 1.70570 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32686 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85289 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82955 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 O 1S 1.86818 40 1PX 1.47904 41 1PY 1.52062 42 1PZ 1.70440 43 16 S 1S 1.83092 44 1PX 1.04361 45 1PY 0.76799 46 1PZ 0.78723 47 1D 0 0.08238 48 1D+1 0.10890 49 1D-1 0.10135 50 1D+2 0.02244 51 1D-2 0.03930 52 17 O 1S 1.88527 53 1PX 1.77376 54 1PY 1.70570 55 1PZ 1.32686 56 18 H 1S 0.85289 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.807098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572235 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691589 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852890 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 0.805152 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.192902 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019477 12 H 0.147644 13 H 0.149182 14 H 0.155234 15 O -0.572235 16 S 1.215884 17 O -0.691589 18 H 0.147110 19 H 0.194848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 10 C -0.219228 11 C 0.282867 15 O -0.572235 16 S 1.215884 17 O -0.691589 APT charges: 1 1 C -0.133486 2 C -0.242757 3 C 0.192380 4 C -0.109760 5 C -0.124431 6 C -0.241833 7 H 0.217877 8 H 0.180702 9 H 0.178506 10 C -0.813885 11 C 0.083820 12 H 0.170479 13 H 0.188373 14 H 0.131759 15 O -0.781057 16 S 1.564292 17 O -0.775166 18 H 0.113396 19 H 0.200805 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064251 3 C 0.192380 4 C -0.109760 5 C 0.046048 6 C -0.053460 10 C -0.395203 11 C 0.328975 15 O -0.781057 16 S 1.564292 17 O -0.775166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234471058D+02 E-N=-6.145779806546D+02 KE=-3.440769078128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545410 14 O -0.587719 -0.554703 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505353 19 O -0.515157 -0.451711 20 O -0.487797 -0.437053 21 O -0.474578 -0.430443 22 O -0.468024 -0.415079 23 O -0.450905 -0.407470 24 O -0.445708 -0.378482 25 O -0.409661 -0.292056 26 O -0.396659 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272184 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112223 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130463 37 V 0.123307 -0.211518 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223512 43 V 0.180069 -0.225855 44 V 0.185533 -0.201710 45 V 0.192956 -0.249394 46 V 0.200423 -0.249355 47 V 0.202210 -0.236714 48 V 0.206750 -0.196388 49 V 0.209258 -0.238111 50 V 0.210840 -0.180768 51 V 0.216918 -0.144839 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769078128D+01 Exact polarizability: 119.842 -0.605 102.520 1.173 0.691 50.097 Approx polarizability: 87.922 0.830 93.837 2.990 0.626 44.301 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4813 -0.0951 -0.0830 1.1124 1.3614 2.9564 Low frequencies --- 28.0529 97.3080 141.4310 Diagonal vibrational polarizability: 183.2504122 48.6039121 58.5019275 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 -- 28.0523 97.3080 141.4310 Red. masses -- 4.1176 5.3545 2.9739 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6998 9.0419 11.4335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 17 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5663 254.8556 294.4432 Red. masses -- 3.1011 3.3822 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3683 3.3200 19.5531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 339.0022 393.0354 410.0880 Red. masses -- 5.8883 9.0077 2.4849 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3611 26.3178 12.1358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 17 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0803 454.8384 568.7210 Red. masses -- 6.2517 2.6999 6.2561 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6891 1.4222 1.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8599 639.1971 663.1216 Red. masses -- 6.2073 3.4263 5.8100 Frc consts -- 1.3781 0.8248 1.5053 IR Inten -- 36.0210 26.4169 68.1141 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 17 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 747.0161 792.7613 828.0719 Red. masses -- 4.9324 1.2669 4.6029 Frc consts -- 1.6217 0.4691 1.8596 IR Inten -- 22.7592 47.7795 13.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8648 873.4644 897.5168 Red. masses -- 1.9680 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3157 16.6412 10.1601 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.01 22 23 24 A A A Frequencies -- 943.8702 971.1851 984.4341 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2865 8.7461 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0266 1070.2352 1092.8880 Red. masses -- 2.3502 5.3044 1.7023 Frc consts -- 1.5501 3.5797 1.1980 IR Inten -- 96.0085 124.0507 39.5883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6135 1151.5127 1155.3816 Red. masses -- 5.7585 1.2212 1.3544 Frc consts -- 4.2151 0.9541 1.0652 IR Inten -- 37.0784 4.8382 4.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.4983 1204.4506 1234.9948 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2250 39.4309 44.0929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7000 1245.3253 1275.7699 Red. masses -- 1.1665 1.2192 1.4380 Frc consts -- 1.0613 1.1140 1.3790 IR Inten -- 19.1140 4.0968 45.8925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1362 1304.3028 1347.7512 Red. masses -- 2.0717 1.3131 4.2123 Frc consts -- 2.0065 1.3161 4.5080 IR Inten -- 32.7133 16.5570 1.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8961 1535.4598 1645.0285 Red. masses -- 4.6875 4.9084 10.4028 Frc consts -- 6.0322 6.8182 16.5861 IR Inten -- 18.4588 35.5785 0.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 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 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.5868 2647.8713 2663.4577 Red. masses -- 10.6789 1.0840 1.0861 Frc consts -- 17.0794 4.4779 4.5395 IR Inten -- 16.6925 51.2331 102.3059 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 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 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5682 2732.0774 2747.7472 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5855 102.8446 26.3371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -0.01 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 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4794 2757.7633 2767.2928 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0429 205.8727 130.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -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 -- 839.839072449.041982931.58133 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14891 0.73692 0.61562 Zero-point vibrational energy 355785.0 (Joules/Mol) 85.03465 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.36 140.00 203.49 324.54 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.41 818.26 883.21 919.66 954.08 1074.79 1140.61 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.68 1656.77 1662.33 1672.57 1732.93 1776.88 1787.97 1791.74 1835.55 1844.71 1876.60 1939.11 2126.36 2209.18 2366.83 2370.51 3809.69 3832.12 3901.34 3930.85 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136523D-45 -45.864795 -105.607593 Total V=0 0.292388D+17 16.465959 37.914272 Vib (Bot) 0.181425D-59 -59.741302 -137.559432 Vib (Bot) 1 0.738146D+01 0.868142 1.998971 Vib (Bot) 2 0.211014D+01 0.324311 0.746753 Vib (Bot) 3 0.143715D+01 0.157501 0.362659 Vib (Bot) 4 0.874853D+00 -0.058065 -0.133700 Vib (Bot) 5 0.764037D+00 -0.116886 -0.269139 Vib (Bot) 6 0.647892D+00 -0.188498 -0.434032 Vib (Bot) 7 0.548085D+00 -0.261152 -0.601325 Vib (Bot) 8 0.455786D+00 -0.341239 -0.785731 Vib (Bot) 9 0.431397D+00 -0.365123 -0.840727 Vib (Bot) 10 0.396431D+00 -0.401832 -0.925253 Vib (Bot) 11 0.375545D+00 -0.425338 -0.979378 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239774D+00 -0.620198 -1.428060 Vib (V=0) 0.388554D+03 2.589452 5.962433 Vib (V=0) 1 0.789837D+01 0.897538 2.066656 Vib (V=0) 2 0.266857D+01 0.426278 0.981541 Vib (V=0) 3 0.202164D+01 0.305704 0.703909 Vib (V=0) 4 0.150765D+01 0.178302 0.410555 Vib (V=0) 5 0.141310D+01 0.150173 0.345786 Vib (V=0) 6 0.131839D+01 0.120044 0.276412 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070616 0.162600 Vib (V=0) 9 0.116038D+01 0.064601 0.148748 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038298 -0.000039618 0.000031537 2 6 -0.000068475 -0.000009924 -0.000011817 3 6 0.000018448 0.000033646 -0.000013640 4 6 0.000032335 -0.000047305 0.000015477 5 6 -0.000058523 0.000004984 -0.000008857 6 6 0.000022271 0.000053903 -0.000020288 7 1 0.000010290 0.000005408 -0.000005295 8 1 -0.000005156 0.000003431 -0.000005923 9 1 0.000011397 -0.000001184 -0.000004111 10 6 -0.000017098 -0.000014755 0.000025816 11 6 -0.000007446 0.000038223 -0.000005602 12 1 0.000006119 -0.000002156 0.000005378 13 1 -0.000002961 -0.000006450 0.000006179 14 1 -0.000000415 -0.000014283 0.000001514 15 8 0.000032784 -0.000057359 -0.000020574 16 16 -0.000002381 0.000052492 -0.000026524 17 8 -0.000004209 0.000009453 0.000035825 18 1 0.000000149 -0.000014730 0.000008545 19 1 -0.000005426 0.000006225 -0.000007638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068475 RMS 0.000024785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059046 RMS 0.000011714 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48195 0.49692 0.52485 0.53148 0.53978 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 69.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066918 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 R14 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R15 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R16 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R17 2.69686 0.00000 0.00000 0.00005 0.00005 2.69690 R18 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R19 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R20 2.76662 -0.00004 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05701 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14555 -0.00001 0.00000 -0.00007 -0.00007 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00011 0.00011 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A20 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A21 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A23 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 2.00144 0.00000 0.00000 0.00014 0.00014 2.00157 A27 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A28 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90876 0.00001 0.00000 0.00021 0.00021 1.90897 A30 1.88250 0.00000 0.00000 -0.00017 -0.00017 1.88234 A31 2.05559 0.00001 0.00000 0.00044 0.00044 2.05603 A32 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A33 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A34 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D3 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D8 0.00099 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00060 -0.00001 0.00000 -0.00046 -0.00046 0.00014 D10 3.12270 -0.00001 0.00000 -0.00074 -0.00074 3.12195 D11 3.13918 0.00000 0.00000 -0.00050 -0.00050 3.13867 D12 -0.02192 -0.00001 0.00000 -0.00078 -0.00078 -0.02270 D13 -0.00227 0.00001 0.00000 0.00063 0.00063 -0.00164 D14 -3.11410 0.00001 0.00000 0.00069 0.00069 -3.11340 D15 -3.12332 0.00001 0.00000 0.00092 0.00092 -3.12240 D16 0.04803 0.00001 0.00000 0.00099 0.00099 0.04902 D17 0.61562 0.00001 0.00000 -0.00065 -0.00065 0.61497 D18 2.75833 0.00000 0.00000 -0.00079 -0.00079 2.75754 D19 -1.42592 0.00000 0.00000 -0.00087 -0.00087 -1.42680 D20 -2.54625 0.00000 0.00000 -0.00094 -0.00094 -2.54719 D21 -0.40354 0.00000 0.00000 -0.00108 -0.00108 -0.40462 D22 1.69539 0.00000 0.00000 -0.00116 -0.00116 1.69423 D23 0.00365 0.00000 0.00000 -0.00035 -0.00035 0.00330 D24 -3.13571 0.00000 0.00000 -0.00035 -0.00035 -3.13606 D25 3.11754 0.00000 0.00000 -0.00040 -0.00040 3.11714 D26 -0.02182 0.00000 0.00000 -0.00041 -0.00041 -0.02222 D27 -2.25527 0.00000 0.00000 0.00019 0.00019 -2.25507 D28 -0.23511 0.00000 0.00000 0.00027 0.00027 -0.23484 D29 1.89698 0.00000 0.00000 0.00004 0.00004 1.89702 D30 0.91531 0.00000 0.00000 0.00025 0.00025 0.91557 D31 2.93547 0.00000 0.00000 0.00033 0.00033 2.93580 D32 -1.21563 -0.00001 0.00000 0.00010 0.00010 -1.21553 D33 -0.00329 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D34 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D35 3.13607 0.00000 0.00000 -0.00011 -0.00011 3.13596 D36 -0.00284 0.00000 0.00000 -0.00013 -0.00013 -0.00297 D37 0.79624 0.00000 0.00000 0.00022 0.00022 0.79646 D38 -1.18395 0.00000 0.00000 0.00000 0.00000 -1.18395 D39 2.96105 0.00000 0.00000 0.00027 0.00027 2.96132 D40 0.98086 0.00000 0.00000 0.00005 0.00005 0.98091 D41 -1.32432 0.00000 0.00000 0.00037 0.00037 -1.32395 D42 2.97867 0.00000 0.00000 0.00015 0.00015 2.97883 D43 0.84868 -0.00001 0.00000 -0.00111 -0.00111 0.84757 D44 2.96392 -0.00001 0.00000 -0.00105 -0.00105 2.96288 D45 -1.30840 0.00001 0.00000 -0.00088 -0.00088 -1.30928 D46 -1.06538 0.00001 0.00000 0.00084 0.00084 -1.06454 D47 0.88353 0.00000 0.00000 0.00082 0.00082 0.88435 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-8.584801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RPM6|ZDO|C8H8O2S1|HJT14|11-Dec-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||op timisation of sem IRC product (endo TS) using sem||0,1|C,-2.8848831215 ,-1.0216265868,0.1846463274|C,-1.6222010517,-1.3900498208,0.6444076329 |C,-0.5321594102,-0.5026018117,0.5493616149|C,-0.729997528,0.767816905 6,-0.0167388108|C,-2.0078470056,1.1290860301,-0.4795727583|C,-3.080106 0399,0.2445770354,-0.3795900216|H,0.9264572721,-2.0414338716,0.9161285 235|H,-3.7182473,-1.718023561,0.2621802832|H,-1.4762014127,-2.37726647 33,1.079887681|C,0.7833012942,-0.9554618398,1.0840896148|C,0.367122931 8,1.7819948628,-0.1997906961|H,-2.1626068793,2.1120226356,-0.924159285 3|H,-4.0645310716,0.5357131386,-0.7407895011|H,0.0849226123,2.77481313 88,0.2115927589|O,1.5706064425,1.4924997405,0.5104737361|S,2.207572224 7,-0.0644388119,0.376721137|O,2.3074276883,-0.4395866243,-1.0349035587 |H,0.6237731392,1.8884644937,-1.2764575765|H,0.8104382155,-0.806173579 9,2.1832638987||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD= 8.159e-010|RMSF=2.479e-005|ZeroPoint=0.1355113|Thermal=0.1450108|Dipol e=-0.5964785,-0.0791642,1.0916796|DipoleDeriv=-0.213175,-0.115146,0.03 08254,-0.0192964,-0.0824499,-0.0138394,-0.0194406,-0.0437309,-0.104833 6,-0.2435847,0.1071065,-0.0299268,0.0002119,-0.2492713,0.0140733,-0.01 22361,0.0408971,-0.2354139,0.4432181,-0.1207045,0.0774625,-0.3426719,- 0.0232727,0.0151115,0.2765431,0.0514716,0.1571951,-0.2059943,0.0522813 ,-0.0762281,0.2397712,-0.0138945,0.0342818,-0.1566729,-0.0036124,-0.10 939,-0.0235568,0.0373978,0.0168714,0.0098946,-0.2007698,0.0248904,0.01 93919,0.0289649,-0.1489653,-0.3212295,0.0067767,-0.0285732,-0.0522054, -0.2184091,0.0030636,-0.0084811,0.015921,-0.1858606,0.1555027,-0.03164 93,0.0119867,0.0024106,0.3024935,-0.0515035,0.0499366,0.0188153,0.1956 349,0.2260359,0.1027009,-0.0267552,0.1201534,0.179367,0.0114835,-0.027 4849,0.0133057,0.1367035,0.0905091,-0.0183046,-0.0087461,-0.0003769,0. 2678701,-0.0534207,-0.0131355,-0.0494997,0.1771386,-0.9367565,-0.12798 97,0.1130893,0.1460489,-0.6513854,0.0941138,-0.0417402,0.0509254,-0.85 35139,0.5565635,-0.0046807,0.1584371,0.077966,-0.2937247,-0.0766412,0. 3266086,-0.1404002,-0.011379,0.0940444,-0.0453406,0.0037906,-0.0536982 ,0.2477009,-0.0510649,0.0113583,-0.0541796,0.1696921,0.2922623,-0.0548 971,0.0495931,-0.0694049,0.1070101,0.0050369,0.0637579,0.0065597,0.165 8466,0.0216053,0.0469044,-0.0329818,-0.0017117,0.2430367,0.0323709,-0. 0664477,0.0954635,0.1306356,-0.9900616,0.3597943,-0.0444924,0.0567043, -0.7977123,-0.0342698,-0.1311963,0.0682635,-0.5553986,1.7351461,-0.118 2691,-0.0180327,-0.2388308,1.5545012,0.1001478,-0.9349998,0.2593872,1. 4032299,-0.8330181,-0.0594589,-0.1695057,0.1830567,-0.6555241,-0.06636 47,0.7346815,-0.2422884,-0.8369548,0.0340996,0.0014023,-0.0331107,0.00 5087,0.1188654,-0.0086108,-0.063415,-0.0722258,0.187223,0.1183733,-0.0 179777,0.0062862,-0.0631388,0.1656121,0.0211879,-0.0069408,-0.0439679, 0.3184303|Polar=119.3065406,3.3546988,97.6324118,4.2682358,-15.4767673 ,55.5196694|HyperPolar=-95.6935138,45.2279644,65.5057639,-108.2747526, -72.2454149,0.1671832,7.6217091,-32.7242164,38.6301105,92.3925478|PG=C 01 [X(C8H8O2S1)]|NImag=0||0.61448734,0.01875440,0.56707346,0.10852484, -0.16868177,0.23688568,-0.28989882,-0.00651176,-0.05262642,0.63919944, 0.11299235,-0.10777199,0.04559816,0.02985008,0.53697016,-0.10175728,0. 01637904,-0.09567120,0.11028190,-0.15384612,0.22934639,-0.08462954,0.0 1884060,-0.02980379,-0.20611577,-0.15807180,0.03050255,0.64199214,-0.0 7965130,0.07943311,-0.05019963,-0.04566686,-0.17329323,0.03243851,0.02 100612,0.59421890,0.01053470,-0.02577249,0.01775981,-0.01509413,0.0053 8182,-0.07063344,0.11424091,-0.17292017,0.26438134,-0.04739998,0.04575 308,-0.02948498,0.07006624,-0.00670934,0.01813086,-0.09252407,-0.03265 641,0.00622140,0.63425701,0.04320684,-0.05627552,0.03248849,-0.1014555 2,-0.06343934,0.00314578,0.08008573,-0.26220015,0.10071786,0.04995794, 0.60855100,-0.02868340,0.03288925,-0.02345506,0.05731538,0.02647532,0. 00794734,-0.04048908,0.07296166,-0.10374518,0.09278366,-0.17655159,0.2 5684889,0.07115131,-0.10534730,0.05894742,-0.10894797,-0.02177576,-0.0 1673061,0.02506423,0.13426485,-0.04970127,-0.25902147,-0.00499397,-0.0 4613133,0.63224994,-0.00622764,-0.06749975,0.02851615,-0.02379553,-0.0 1299888,-0.00148522,0.03714086,0.00118827,0.01058279,0.10588840,-0.103 32736,0.04211441,0.06677752,0.55175282,0.01887255,0.00403969,0.0093202 1,-0.01680174,-0.00146485,-0.00654039,-0.00976943,0.03457668,-0.011938 97,-0.09098524,0.01463326,-0.09281069,0.09223524,-0.15270707,0.2267104 6,-0.09857970,0.08601347,-0.04337757,0.02580790,0.03881629,-0.01108497 ,-0.02132848,-0.03609083,0.01030221,-0.08438897,0.01554037,-0.02814245 ,-0.23584332,-0.17803829,0.03116327,0.60283954,-0.03509226,-0.27198467 ,0.07567176,0.13757486,-0.00117030,0.03650095,-0.03753660,-0.09409513, 0.02773343,-0.08223998,0.07749407,-0.04974571,-0.05889793,-0.18565692, 0.03608941,0.05709947,0.58294991,0.00612707,0.10522989,-0.10674879,-0. 05147821,0.01272566,-0.01117208,0.01095930,0.02832716,-0.01211167,0.01 162725,-0.02574046,0.01883216,-0.01781261,0.00648723,-0.07133699,0.089 86050,-0.16698821,0.23050607,0.00029331,-0.00010024,-0.00008976,-0.002 77496,0.00060094,-0.00046488,-0.01154127,0.02836814,-0.00137386,-0.002 09003,0.00056485,-0.00080371,0.00004807,0.00008708,-0.00059001,0.00001 360,0.00004712,-0.00000375,0.05277470,-0.00016244,-0.00010137,0.000235 88,0.00030377,-0.00008254,-0.00018671,0.01854087,-0.01753575,0.0036283 8,0.00009650,0.00009060,-0.00010248,0.00009678,-0.00003600,0.00016104, -0.00020587,-0.00004804,-0.00001479,-0.02984510,0.25383064,0.00010209, -0.00016347,-0.00009788,-0.00020315,0.00025595,-0.00003822,-0.00560901 ,0.00949957,0.00390691,-0.00083205,-0.00009405,-0.00008110,-0.00022324 ,0.00010254,-0.00032994,0.00019775,0.00012296,-0.00002505,-0.00264844, 0.02907645,0.03837588,-0.14288050,-0.09010597,0.01171359,-0.03850710,- 0.01447466,-0.00491475,-0.00204771,0.00093525,-0.00232975,0.00039204,- 0.00003518,0.00010232,0.00013868,0.00009308,-0.00130157,0.00231466,-0. 00665023,0.00190217,-0.00001643,0.00001348,-0.00002087,0.18075684,-0.0 8995400,-0.11108796,0.00589520,-0.00114675,0.00543679,-0.00018720,-0.0 0000701,0.00058230,0.00204474,0.00022722,0.00020496,0.00010492,0.00032 496,-0.00179537,0.00293151,-0.02001805,-0.03189250,0.01038693,-0.00004 192,0.00008923,-0.00000180,0.10951217,0.13914614,0.01169194,0.00586168 ,-0.04144711,-0.01039956,-0.00354112,0.00439243,-0.00188199,0.00238905 ,0.00428985,-0.00003297,-0.00002828,0.00023456,-0.00138370,0.00286846, 0.00368242,0.00731827,0.01368667,0.00196237,0.00003741,-0.00002868,0.0 0004308,-0.00580223,-0.01999486,0.03030916,-0.01275085,0.02662301,-0.0 1531862,-0.03744237,0.02285587,-0.00821665,-0.00096501,-0.02418808,0.0 0804370,-0.00178867,-0.00157152,-0.00103339,0.00017313,-0.00011252,0.0 0006275,-0.00250132,0.00000541,-0.00198724,-0.00104990,-0.00011785,0.0 0007112,-0.00057763,0.00072517,-0.00010599,0.05846391,0.01403281,-0.01 361867,0.01131854,0.02284013,-0.18754159,0.06469556,-0.01154881,-0.028 66405,0.01117680,-0.00191820,-0.00064313,0.00188294,-0.00030457,0.0005 4897,-0.00023502,0.00042357,0.00101905,0.00191201,-0.00030741,0.000454 89,-0.00001720,0.00043743,0.00050822,-0.00064431,-0.02353932,0.2298286 2,-0.01020702,0.01436860,-0.00270894,-0.00825141,0.06469695,-0.0695604 1,0.00307962,0.00819842,0.00338008,-0.00094451,0.00195153,0.00411525,0 .00014280,-0.00022166,0.00018491,-0.00215878,0.00186313,0.00428811,0.0 0012698,-0.00014739,0.00046793,0.00001186,-0.00057596,-0.00110684,0.01 807796,-0.08956056,0.06382818,-0.00061783,-0.00353012,0.00006759,-0.04 980924,-0.00494390,-0.01305781,-0.20244382,0.05215820,-0.05880847,-0.0 1335532,0.01674315,-0.01054212,0.00138748,0.00074110,-0.00170052,-0.00 036866,0.00080365,-0.00045738,-0.03573937,0.02378792,0.00356090,-0.000 26643,0.00056645,-0.00014171,-0.00137891,-0.00017947,0.00017763,0.4292 8689,-0.00173960,-0.00057074,0.00179825,-0.01287201,0.00710534,-0.0037 5948,0.05583597,-0.07396328,0.01831706,0.02628787,-0.01578664,0.015760 79,-0.00148123,-0.00160329,0.00282141,0.00067620,0.00076922,-0.0001525 6,0.01890414,-0.20593460,-0.02766196,-0.00033633,-0.00003014,-0.000241 09,-0.00031717,-0.00130097,-0.00026348,-0.04488833,0.39666538,-0.00031 074,0.00151835,0.00433573,-0.00943438,-0.00202642,0.00519319,-0.060876 94,0.01764813,-0.08295412,-0.01469749,0.01326726,-0.00465501,-0.000145 41,0.00270895,0.00423239,-0.00071669,-0.00000752,0.00004955,0.00325201 ,-0.02832610,-0.03736790,0.00021767,-0.00007197,-0.00041421,0.00009434 ,-0.00020116,-0.00190237,0.04895027,0.00079007,0.38355969,0.00107743,- 0.00054201,0.00040103,-0.00099005,0.00096506,-0.00171025,0.00498094,-0 .01306774,0.00562064,-0.13450657,-0.08510534,0.02055476,-0.04522818,-0 .01623075,-0.00529463,-0.00062878,0.00224265,-0.00234681,-0.00002375,0 .00015813,0.00025103,-0.00035234,-0.00017460,0.00018517,0.00026416,-0. 00008660,0.00023486,-0.00460226,-0.00285523,-0.00031892,0.45787224,-0. 00020561,-0.00030740,0.00010722,0.00078066,-0.00072378,0.00286124,-0.0 1968702,-0.03370941,0.01145530,-0.07914312,-0.13870631,0.01706361,-0.0 1159216,0.00413962,-0.00244120,0.00138215,0.00115860,0.00170532,0.0005 1688,0.00026507,-0.00039427,0.00011761,-0.00006105,-0.00030021,-0.0003 0663,-0.00032331,-0.00013355,-0.00318448,0.00014846,0.00118955,0.02123 590,0.44667999,0.00047356,0.00021868,0.00004815,-0.00237367,0.00283945 ,0.00390949,0.00925719,0.01213868,0.00169554,0.01814834,0.01396872,-0. 06254317,-0.00642188,-0.00310000,0.00483572,-0.00211625,0.00193158,0.0 0356196,0.00035738,0.00017979,0.00016628,-0.00002014,-0.00044131,-0.00 069798,0.00033098,-0.00009058,-0.00025986,-0.00342793,-0.00066002,-0.0 0221199,0.02031989,-0.00535696,0.39966576,-0.00182498,-0.00188869,-0.0 0105200,0.00019868,0.00001555,0.00001977,-0.00233206,-0.00046015,-0.00 169636,-0.01296571,0.02641616,-0.01546242,-0.03798079,0.02457582,-0.00 921510,-0.00089441,-0.02359658,0.00809401,-0.00007920,0.00001037,-0.00 004065,0.00012025,-0.00030020,0.00023477,-0.00004153,0.00009782,0.0001 4934,-0.00027297,0.00053188,-0.00007781,-0.00271583,0.00072474,-0.0006 9394,0.05934440,-0.00221031,-0.00027863,0.00188222,-0.00009113,0.00059 057,-0.00027427,0.00057818,0.00040464,0.00222428,0.01337213,-0.0116639 7,0.01045937,0.02435899,-0.18525233,0.06526684,-0.01072056,-0.03036592 ,0.01227856,0.00007494,-0.00002257,0.00002927,-0.00000022,-0.00035532, -0.00001014,0.00009830,-0.00030912,-0.00018608,-0.00042795,-0.00011955 ,-0.00021576,0.00082761,0.00001012,-0.00036687,-0.02505720,0.22713312, -0.00092776,0.00193910,0.00453276,0.00010336,-0.00019543,0.00021126,-0 .00208517,0.00187655,0.00397641,-0.01027315,0.01372964,-0.00235956,-0. 00902340,0.06529741,-0.07110508,0.00273749,0.00909779,0.00277524,-0.00 002451,0.00000328,-0.00000069,0.00011862,-0.00006987,-0.00029985,0.000 15269,-0.00018370,-0.00070407,0.00022837,-0.00003921,-0.00041061,-0.00 054013,-0.00043783,-0.00135205,0.01926730,-0.09033284,0.06537609,-0.00 809931,0.01258224,-0.00843679,0.00051815,-0.00016599,-0.00109660,0.000 05646,0.00025603,-0.00019942,-0.00106676,-0.00248826,-0.00058315,-0.03 745740,-0.00520519,-0.00832669,-0.18618411,0.04557926,-0.05428383,-0.0 0004231,0.00008955,-0.00006581,0.00075713,0.00022340,0.00037102,-0.000 02516,0.00014767,0.00000525,0.00043338,-0.00010291,0.00046510,-0.00042 301,0.00012130,-0.00008952,-0.00017811,-0.00049524,0.00047900,0.231889 69,0.02571414,-0.01703531,0.01554068,-0.00042369,-0.00201990,0.0028139 7,-0.00003440,0.00010864,0.00008169,-0.00184778,-0.00060261,0.00207540 ,-0.01834109,0.00353917,-0.00379131,0.04551440,-0.04846535,0.01407821, 0.00001994,-0.00003852,0.00003303,0.00049827,-0.00069005,-0.00006195,0 .00044115,-0.00013811,0.00004495,-0.00001886,-0.00004279,-0.00040003,- 0.00010077,0.00012022,-0.00017169,-0.00077641,-0.00005979,-0.00070439, -0.05043138,0.06533238,-0.01385242,0.01231689,-0.00289180,-0.00094737, 0.00285900,0.00373989,-0.00008042,0.00017872,0.00020223,-0.00087104,0. 00187787,0.00450774,-0.00298420,-0.00057579,0.00484266,-0.05420151,0.0 1409445,-0.06051098,0.00003537,0.00000492,0.00001956,0.00026163,-0.000 13031,-0.00102374,-0.00011078,-0.00002999,-0.00030825,0.00039178,-0.00 038320,-0.00065732,0.00003218,-0.00012604,-0.00022357,0.00059967,-0.00 063723,-0.00091142,0.07183175,-0.02951328,0.05316683,0.00001241,-0.000 14080,0.00006593,-0.00008439,-0.00015213,0.00070630,-0.00165627,-0.000 55236,-0.00034255,0.00168213,-0.01933335,-0.00430833,-0.00143203,-0.00 126443,-0.00013693,0.00008375,0.00028683,0.00005823,-0.00014786,-0.000 04286,0.00002953,0.00004925,0.00000954,-0.00005786,-0.00007103,-0.0000 3218,-0.00003792,0.00114241,-0.00035480,-0.00007477,-0.03964912,0.0357 8310,0.01629879,-0.00047328,-0.00021247,-0.00035234,0.00001812,-0.0000 2750,-0.00002336,0.06592324,0.00028697,-0.00003225,0.00007535,-0.00029 932,-0.00009646,0.00048892,-0.00086679,-0.00025384,-0.00022546,-0.0093 2774,-0.03234508,-0.00700203,-0.00060159,-0.00065126,-0.00028769,0.000 06509,0.00026136,0.00038433,0.00002068,-0.00006240,0.00001844,-0.00006 222,-0.00009131,-0.00005770,-0.00001933,-0.00005829,0.00000062,-0.0000 7314,0.00052535,-0.00036440,0.03720909,-0.16867409,-0.05898285,-0.0002 6881,0.00021729,-0.00029411,-0.00004193,0.00005261,-0.00004397,-0.0517 6807,0.22005422,-0.00013817,0.00008777,-0.00007064,0.00023529,0.000131 44,-0.00015049,0.00033204,0.00009219,-0.00006232,-0.00107518,0.0002183 3,0.00443971,-0.00045567,-0.00008834,-0.00002327,0.00009625,-0.0002429 7,-0.00014569,-0.00010269,-0.00007179,0.00004051,-0.00000295,0.0000178 6,0.00003194,0.00000309,0.00000968,0.00003125,0.00095223,-0.00035888,- 0.00019701,0.01807614,-0.06319528,-0.05894567,-0.00039615,-0.00003202, 0.00011547,-0.00002119,0.00003268,0.00001876,-0.01520825,0.06872157,0. 06351587,-0.00058158,0.00011220,-0.00011147,0.00152482,-0.00070309,0.0 0058680,-0.00306078,0.00360776,-0.00285808,-0.04540163,-0.00684382,-0. 01537601,-0.00236513,-0.00363440,0.00082162,-0.00127970,-0.00015863,-0 .00001848,-0.00202329,-0.00145380,0.00074596,0.00037104,0.00025782,-0. 00000545,-0.00025657,0.00030967,-0.00015267,0.01657773,-0.00972784,0.0 0244995,-0.17166957,0.02349999,-0.09885304,0.00038019,-0.00041114,0.00 022839,0.00010399,-0.00027297,0.00014503,-0.02304989,0.02187226,-0.006 67674,0.29251105,0.00035710,0.00011367,-0.00000413,-0.00140471,0.00035 154,-0.00013725,0.00475328,-0.00206996,0.00144903,-0.01312390,0.005897 48,-0.00735219,-0.00110747,-0.00044586,-0.00011310,-0.00062984,0.00053 762,-0.00015778,-0.00245634,-0.00010916,0.00165722,-0.00006523,-0.0000 4004,-0.00006016,0.00023690,0.00008991,-0.00002818,-0.00618592,-0.0287 6826,0.00306201,0.01872671,-0.05158276,0.01588123,-0.00027593,-0.00033 106,0.00002030,0.00016191,-0.00006428,0.00007049,0.03111964,-0.0176340 3,0.01261920,-0.08053000,0.23380058,-0.00019941,-0.00006393,0.00003282 ,0.00061751,-0.00027411,0.00016175,-0.00127216,0.00096190,-0.00115593, -0.01077983,-0.00368933,0.00210458,-0.00016598,-0.00071124,0.00057525, -0.00012044,-0.00005400,0.00005872,0.00000119,0.00002957,-0.00025022,0 .00012292,0.00007698,-0.00001956,-0.00007990,0.00007137,-0.00012411,0. 00517919,0.00648061,0.00391012,-0.09377824,0.01392268,-0.09956961,0.00 023781,-0.00003279,-0.00008634,0.00002133,-0.00007576,-0.00002652,-0.0 0098498,0.00306457,0.00558925,0.13428327,-0.00705957,0.14675545,-0.000 03532,-0.00029299,-0.00032762,-0.00110681,0.00168389,-0.00078386,-0.03 463878,-0.00999105,0.00565513,-0.00017372,0.00086198,0.00048284,0.0000 8518,-0.00059251,0.00001822,0.00081417,-0.00004995,0.00016206,-0.00158 288,-0.01344585,0.00385662,-0.00040576,-0.00029318,0.00002153,0.000101 29,-0.00030065,0.00034495,-0.11288527,-0.02959018,0.00784789,-0.021625 12,0.03373071,0.00131671,0.00014472,0.00049410,-0.00014711,-0.00052763 ,0.00018762,-0.00016237,-0.00460840,0.00182291,-0.00365873,-0.05652277 ,0.03507544,-0.01263742,0.27436476,-0.00062560,0.00001588,-0.00021469, 0.00236977,-0.00072419,0.00058879,-0.01163913,0.00477914,-0.00234594,- 0.00055065,-0.00018968,-0.00052611,-0.00105216,-0.00138492,0.00035151, 0.00003199,-0.00061072,0.00016089,-0.01799093,-0.02173712,0.01032802,0 .00021382,0.00015237,0.00007593,-0.00055342,0.00023995,0.00010035,-0.0 3164646,-0.04669626,0.00579332,0.04080303,-0.02444106,0.01070910,0.000 28991,0.00017304,0.00008666,-0.00018301,-0.00001446,0.00000273,0.00143 065,-0.00090303,0.00046200,0.04234756,-0.12409671,-0.00441391,-0.02207 099,0.25468676,-0.00019757,-0.00033839,-0.00022668,-0.00226724,0.00017 803,-0.00124951,0.00632097,-0.00283323,0.00763214,-0.00222673,0.000189 26,-0.00068982,0.00043227,0.00008993,-0.00037829,-0.00060959,0.0000193 1,-0.00032154,0.00138785,0.00773485,0.00527564,0.00003947,0.00024885,0 .00007122,0.00017690,0.00043766,0.00032265,0.01641663,0.00898832,-0.04 318408,0.00121045,0.01378187,0.00760858,-0.00007465,-0.00014771,0.0003 6693,0.00029597,-0.00006114,0.00027078,-0.00332760,0.00013411,-0.00194 893,-0.01007474,-0.01244508,-0.02931586,-0.03602602,0.07065129,0.48982 168,-0.00005244,0.00006425,0.00005456,0.00010143,-0.00029154,0.0003695 7,0.00078525,0.00034798,-0.00063400,-0.00037075,0.00041560,0.00023938, 0.00001285,0.00020579,0.00010484,-0.00023771,0.00001584,0.00001706,-0. 00009191,0.00051625,-0.00118444,0.00015888,0.00009553,-0.00005100,0.00 001106,0.00011503,-0.00023255,0.00378520,0.00195295,0.02582803,-0.0012 4318,-0.00090781,-0.00045829,0.00002762,-0.00020024,-0.00002780,0.0002 0483,-0.00007338,0.00001766,0.00070751,-0.00029236,0.00046361,0.006244 17,0.00673902,0.01041637,-0.03950744,0.00344953,0.01205339,0.03243933, 0.00023602,0.00009549,0.00009672,-0.00002504,0.00016169,0.00017859,0.0 0028100,0.00057570,-0.00077439,0.00013932,0.00001064,-0.00019318,0.000 03896,0.00013817,0.00000053,0.00011414,0.00019626,-0.00001746,0.000651 98,-0.00085040,-0.00142330,-0.00007646,-0.00012007,-0.00002016,0.00011 807,-0.00024066,-0.00005744,-0.00032982,0.00439354,0.00920022,-0.00238 732,0.00054607,-0.00074926,-0.00005747,-0.00000699,-0.00001293,-0.0000 4834,0.00001038,-0.00004767,-0.00061151,0.00035936,-0.00019536,0.00694 408,-0.01670950,-0.01848971,0.00575859,-0.04217882,-0.10148597,-0.0088 9424,0.05375700,0.00016359,0.00009258,0.00017847,0.00113467,0.00021597 ,0.00047151,-0.00351533,0.00185497,-0.00293653,0.00102645,-0.00053737, 0.00093806,-0.00021175,0.00011452,0.00008455,0.00067136,0.00003585,0.0 0022912,0.00055300,-0.00261318,-0.00117284,-0.00014638,-0.00023649,-0. 00003145,-0.00010604,-0.00041133,-0.00004802,0.01694437,0.00458986,-0. 01904201,-0.00358594,-0.00345096,-0.00514063,-0.00001393,0.00018110,-0 .00026668,-0.00033503,0.00009844,-0.00021559,0.00156596,0.00034562,0.0 0116470,0.01075977,-0.01294084,0.00060323,0.02145007,-0.10034250,-0.41 450039,-0.04796559,0.11259002,0.43992305,0.00017690,-0.00033525,0.0001 8665,-0.00021807,-0.00047878,-0.00065767,-0.00073919,-0.00002448,0.000 07284,-0.01072591,-0.01207084,0.02043125,-0.00162669,-0.00063183,0.000 12782,0.00037214,0.00034291,-0.00036365,-0.00003544,-0.00001741,0.0000 1717,0.00000377,0.00005464,0.00006991,-0.00003723,-0.00001798,0.000028 36,0.00000372,0.00021249,0.00005207,-0.04084101,-0.00299616,0.04778674 ,-0.00045591,-0.00000994,0.00016126,-0.00001134,0.00002591,0.00003207, 0.00165829,0.00234749,0.00767901,-0.01046547,0.00865741,-0.03011405,0. 00053026,-0.00172389,-0.00282042,0.00038182,-0.00058930,0.00049438,0.0 6199450,0.00007873,0.00001210,-0.00000739,0.00019727,-0.00048843,-0.00 043610,-0.00133349,-0.00025997,-0.00019769,-0.01486187,-0.00665631,0.0 1957860,-0.00021188,-0.00045003,0.00036496,0.00004292,-0.00019585,-0.0 0053811,-0.00000758,-0.00003477,0.00002832,-0.00003880,0.00002180,0.00 009449,-0.00005449,0.00000654,0.00005147,0.00022296,0.00024784,-0.0001 7810,-0.00174459,-0.03429779,0.01182055,0.00002896,0.00021863,0.000166 01,-0.00002636,0.00000799,0.00003496,0.00587671,-0.00063300,-0.0182935 6,0.00407035,0.00130114,0.01132396,0.00151802,-0.00068660,0.00289399,- 0.00098368,0.00066876,-0.00046650,0.00722101,0.04125024,-0.00015873,-0 .00017390,0.00003816,0.00006833,-0.00001152,0.00001394,-0.00018745,-0. 00026593,0.00001700,0.01413319,0.01053252,-0.00965440,-0.00024023,-0.0 0000698,-0.00022885,0.00003120,0.00022142,0.00010082,-0.00000794,0.000 03394,0.00001355,0.00009152,0.00006898,-0.00001811,-0.00002470,0.00003 403,-0.00000707,0.00009196,-0.00024651,-0.00003596,0.04089216,0.013789 08,-0.19013523,0.00011150,-0.00013618,0.00015218,0.00003848,-0.0000333 7,0.00005156,0.00612352,-0.00605414,-0.01353705,-0.01664686,0.00743597 ,-0.02925640,-0.00093759,0.00078467,0.00093923,-0.00025178,0.00027316, -0.00177104,-0.04315636,-0.02631129,0.24338385,0.00015465,0.00004982,0 .00066922,-0.00152508,-0.00001372,-0.00012480,-0.00885325,0.00140831,- 0.02765342,-0.00061603,0.00010420,-0.00035378,-0.00041162,0.00022193,0 .00071534,-0.00000892,0.00022707,-0.00005698,0.00410885,0.00167734,0.0 0199560,-0.00000833,-0.00006109,-0.00006756,-0.00012785,-0.00016892,-0 .00039463,-0.03087674,-0.00013494,-0.00250428,0.00030295,0.00012925,0. 00016497,-0.00000093,0.00003190,-0.00007511,0.00003338,-0.00005329,-0. 00011350,-0.00010434,-0.00000264,-0.00010187,-0.00103542,-0.00004924,- 0.00074717,-0.00242269,-0.00289905,0.01929234,-0.00335611,-0.00126313, 0.00111534,0.00003470,0.00000558,0.00002995,0.04471282,0.00021456,-0.0 0018653,-0.00011410,-0.00023195,-0.00026562,0.00022114,0.00366640,0.00 475988,0.00744055,0.00066236,-0.00041777,0.00010928,-0.00016344,-0.000 20589,-0.00019709,-0.00001329,0.00010624,-0.00006834,0.00089257,-0.008 13692,-0.02139550,0.00002393,0.00002271,0.00001203,-0.00032364,0.00014 184,-0.00010188,0.00038493,-0.03504057,-0.02338741,0.00012600,-0.00024 143,0.00023001,-0.00000995,0.00001786,0.00005379,0.00002703,0.00000019 ,0.00004772,-0.00001393,-0.00003537,0.00008534,0.00071424,-0.00024236, -0.00106633,-0.00450614,0.00361980,0.01196115,-0.00227443,-0.00080782, 0.00088395,0.00003365,-0.00003129,0.00006602,0.00079054,0.03694343,-0. 00005473,0.00024880,0.00018658,0.00011503,0.00000213,-0.00037031,-0.01 911895,0.00307934,-0.02170728,0.00013204,-0.00008098,0.00003022,-0.000 12960,0.00001207,0.00022094,0.00015093,-0.00002507,0.00001061,0.000358 35,-0.00959731,-0.00894600,-0.00004300,-0.00006621,0.00004188,-0.00002 985,-0.00016521,0.00011109,-0.00482341,-0.02577969,-0.20824908,-0.0002 0300,-0.00003991,-0.00041325,0.00000884,0.00005023,-0.00000973,-0.0000 7004,0.00001400,-0.00005026,0.00000630,0.00007855,0.00013386,0.0007520 1,-0.00189380,0.00001224,0.01352414,0.00774415,-0.02048840,0.00124120, 0.00112756,0.00152988,-0.00002710,0.00007160,-0.00006658,0.00821113,0. 02521978,0.25802387||-0.00003830,0.00003962,-0.00003154,0.00006848,0.0 0000992,0.00001182,-0.00001845,-0.00003365,0.00001364,-0.00003233,0.00 004731,-0.00001548,0.00005852,-0.00000498,0.00000886,-0.00002227,-0.00 005390,0.00002029,-0.00001029,-0.00000541,0.00000530,0.00000516,-0.000 00343,0.00000592,-0.00001140,0.00000118,0.00000411,0.00001710,0.000014 76,-0.00002582,0.00000745,-0.00003822,0.00000560,-0.00000612,0.0000021 6,-0.00000538,0.00000296,0.00000645,-0.00000618,0.00000041,0.00001428, -0.00000151,-0.00003278,0.00005736,0.00002057,0.00000238,-0.00005249,0 .00002652,0.00000421,-0.00000945,-0.00003582,-0.00000015,0.00001473,-0 .00000854,0.00000543,-0.00000623,0.00000764|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 12:10:53 2016.