Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5680. 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 22-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\P RODUCT-JMOL-MIN-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74317 -0.70965 -0.10553 C 0.74321 0.70964 -0.10532 C 1.94609 1.40901 -0.17512 C 3.15288 0.69782 -0.24298 C 3.15284 -0.69794 -0.2432 C 1.946 -1.40908 -0.17556 C -0.60048 -1.34889 -0.01619 C -0.60039 1.34893 -0.01578 H 1.95151 2.49742 -0.17498 H 4.09502 1.2424 -0.29488 H 4.09494 -1.24256 -0.29527 H 1.95135 -2.49749 -0.17575 H -0.8171 -1.96967 -0.91048 H -0.81698 1.97001 -0.90988 S -1.74744 0.00003 0.16289 O -2.28076 -0.00016 1.50729 O -2.66744 0.00023 -0.95352 H -0.65732 -2.0648 0.82996 H -0.65719 2.06459 0.8306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1337 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3949 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4695 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1339 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3948 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4694 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4708 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9927 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3953 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.417 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5594 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1843 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.6223 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2845 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2848 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1843 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.6223 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2845 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0928 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.2847 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5694 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3347 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4096 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4095 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5183 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5182 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1122 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9825 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3599 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5104 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5718 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4145 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -125.4366 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9336 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0801 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 54.058 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1123 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3599 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5104 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5717 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4145 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 125.4366 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9337 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0801 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -54.058 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1127 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.833 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0376 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9454 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9454 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1126 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9832 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.833 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0376 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7313 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -109.3297 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 118.8994 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.7834 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 129.1557 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -2.6153 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 126.3228 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 12.2619 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -119.5091 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7313 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 109.3297 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -118.8994 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7833 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -129.1557 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 2.6152 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -126.3229 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -12.2619 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 119.509 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743165 -0.709653 -0.105533 2 6 0 0.743211 0.709638 -0.105315 3 6 0 1.946087 1.409008 -0.175123 4 6 0 3.152882 0.697818 -0.242980 5 6 0 3.152838 -0.697944 -0.243195 6 6 0 1.945998 -1.409077 -0.175556 7 6 0 -0.600478 -1.348886 -0.016192 8 6 0 -0.600392 1.348929 -0.015778 9 1 0 1.951510 2.497417 -0.174983 10 1 0 4.095018 1.242395 -0.294884 11 1 0 4.094939 -1.242564 -0.295266 12 1 0 1.951352 -2.497486 -0.175750 13 1 0 -0.817103 -1.969674 -0.910480 14 1 0 -0.816978 1.970005 -0.909876 15 16 0 -1.747442 0.000030 0.162886 16 8 0 -2.280764 -0.000159 1.507289 17 8 0 -2.667444 0.000231 -0.953515 18 1 0 -0.657319 -2.064803 0.829962 19 1 0 -0.657189 2.064590 0.830596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794030 2.413629 1.402409 0.000000 5 C 2.413630 2.794029 2.429018 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757157 4.281138 3.816102 8 C 2.459870 1.490630 2.552167 3.816102 4.281138 9 H 3.427859 2.158933 1.088423 2.164827 3.414407 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399174 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427858 3.906498 3.414405 2.164825 13 H 2.161025 3.203371 4.426224 4.829270 4.221729 14 H 3.203370 2.161026 2.913607 4.221729 4.829271 15 S 2.603617 2.603618 3.967572 4.966368 4.966368 16 O 3.499818 3.499818 4.762618 5.751097 5.751098 17 O 3.585424 3.585425 4.886227 5.904886 5.904887 18 H 2.161698 3.245574 4.455927 4.827102 4.187752 19 H 3.245574 2.161699 2.866759 4.187753 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697815 0.000000 9 H 3.906498 4.618647 2.802958 0.000000 10 H 3.415089 5.370297 4.704904 2.486782 0.000000 11 H 2.158704 4.704905 5.370296 4.312333 2.484959 12 H 1.088422 2.802959 4.618647 4.994903 4.312332 13 H 2.913608 1.109980 3.443919 5.306701 5.901295 14 H 4.426224 3.443919 1.109980 2.912517 5.003532 15 S 3.967572 1.779654 1.779655 4.475862 5.990606 16 O 4.762618 2.638829 2.638830 5.194234 6.741095 17 O 4.886227 2.640273 2.640273 5.308181 6.907073 18 H 2.866758 1.109840 3.517397 5.350678 5.898097 19 H 4.455927 3.517397 1.109840 2.829106 4.952391 11 12 13 14 15 11 H 0.000000 12 H 2.486781 0.000000 13 H 5.003532 2.912517 0.000000 14 H 5.901294 5.306700 3.939679 0.000000 15 S 5.990606 4.475862 2.428452 2.428453 0.000000 16 O 6.741095 5.194234 3.444837 3.444837 1.446324 17 O 6.907073 5.308181 2.702987 2.702987 1.446636 18 H 4.952390 2.829105 1.750348 4.396840 2.428352 19 H 5.898097 5.350678 4.396840 1.750349 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712398 3.389064 0.000000 19 H 2.712397 3.389064 4.129393 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697949 -0.709646 -0.040799 2 6 0 0.697950 0.709645 -0.040799 3 6 0 1.902427 1.409043 -0.009466 4 6 0 3.110671 0.697881 0.024360 5 6 0 3.110671 -0.697881 0.024360 6 6 0 1.902427 -1.409042 -0.009466 7 6 0 -0.648439 -1.348907 -0.064498 8 6 0 -0.648438 1.348908 -0.064498 9 1 0 1.907798 2.497452 -0.009041 10 1 0 4.053828 1.242480 0.051664 11 1 0 4.053828 -1.242479 0.051664 12 1 0 1.907799 -2.497451 -0.009040 13 1 0 -0.789195 -1.969840 -0.973721 14 1 0 -0.789195 1.969839 -0.973722 15 16 0 -1.806414 0.000000 0.017429 16 8 0 -2.450740 0.000000 1.312302 17 8 0 -2.629425 0.000000 -1.172281 18 1 0 -0.776116 -2.064696 0.774006 19 1 0 -0.776117 2.064697 0.774006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268081 0.6764010 0.6005438 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.318932712875 -1.341035777609 -0.077099574428 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 1.318934619669 1.341035548307 -0.077099456608 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 3.595065410571 2.662705087085 -0.017888134691 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 5.878316117759 1.318803365756 0.046033996512 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 5.878316670116 -1.318804593536 0.046032920794 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 3.595066046262 -2.662703847626 -0.017888277257 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 C7 Shell 7 SP 6 bf 25 - 28 -1.225371284727 -2.549065619272 -0.121883476700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.225370307396 2.549065950537 -0.121884193597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.605216551965 4.719500357838 -0.017084310358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.660624332473 2.347946109481 0.097631491820 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 H11 Shell 11 S 6 bf 35 - 35 7.660623941871 -2.347945909826 0.097630935201 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 H12 Shell 12 S 6 bf 36 - 36 3.605217129132 -4.719498488497 -0.017083719853 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 -1.491362267154 -3.722457488536 -1.840065422027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.491361855634 3.722456964187 -1.840067641869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.413627867362 -0.000000554878 0.032935511060 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.631227541915 0.000000604097 2.479890669174 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.968892206053 0.000000093010 -2.215289647217 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 -1.466646124323 -3.901710443096 1.462660128311 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 -1.466647757571 3.901711517799 1.462659362012 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 340.9835652225 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) = -0.101545704303 A.U. after 20 cycles NFock= 19 Conv=0.24D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43303 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.19765 0.37283 -0.00913 -0.23017 -0.28945 2 1PX -0.06156 0.09864 0.01114 0.17655 -0.02747 3 1PY 0.04093 0.06812 -0.00222 -0.04601 0.20378 4 1PZ 0.00055 0.00266 -0.01258 0.00447 -0.00139 5 2 C 1S 0.19765 0.37283 -0.00913 -0.23017 0.28945 6 1PX -0.06156 0.09864 0.01114 0.17655 0.02747 7 1PY -0.04093 -0.06812 0.00222 0.04601 0.20378 8 1PZ 0.00055 0.00266 -0.01258 0.00447 0.00139 9 3 C 1S 0.06692 0.33424 0.01113 0.13744 0.38424 10 1PX -0.03221 -0.01605 0.00799 0.14940 -0.05669 11 1PY -0.02946 -0.12996 -0.00394 -0.04876 -0.00720 12 1PZ -0.00046 -0.00024 -0.00246 0.00404 -0.00121 13 4 C 1S 0.03578 0.31594 0.02259 0.35750 0.15508 14 1PX -0.02238 -0.11094 -0.00277 -0.02771 -0.07836 15 1PY -0.00807 -0.06030 -0.00462 -0.07502 0.11349 16 1PZ -0.00054 -0.00306 -0.00064 -0.00081 -0.00214 17 5 C 1S 0.03578 0.31594 0.02259 0.35750 -0.15508 18 1PX -0.02238 -0.11094 -0.00277 -0.02771 0.07836 19 1PY 0.00807 0.06030 0.00462 0.07502 0.11349 20 1PZ -0.00054 -0.00306 -0.00064 -0.00081 0.00214 21 6 C 1S 0.06692 0.33424 0.01113 0.13744 -0.38424 22 1PX -0.03221 -0.01605 0.00799 0.14940 0.05669 23 1PY 0.02946 0.12996 0.00394 0.04876 -0.00720 24 1PZ -0.00046 -0.00024 -0.00246 0.00404 0.00121 25 7 C 1S 0.24867 0.08735 -0.01057 -0.28019 -0.30486 26 1PX -0.03759 0.09858 -0.00641 -0.07400 -0.07718 27 1PY 0.10565 0.02275 -0.00289 -0.06467 0.02101 28 1PZ 0.00563 0.00006 -0.04980 0.00340 -0.00179 29 8 C 1S 0.24867 0.08735 -0.01057 -0.28019 0.30487 30 1PX -0.03759 0.09858 -0.00641 -0.07400 0.07718 31 1PY -0.10565 -0.02275 0.00289 0.06467 0.02101 32 1PZ 0.00563 0.00006 -0.04980 0.00340 0.00179 33 9 H 1S 0.01996 0.09567 0.00318 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00806 0.13319 0.06555 35 11 H 1S 0.00705 0.08878 0.00806 0.13319 -0.06555 36 12 H 1S 0.01996 0.09567 0.00318 0.03822 -0.17251 37 13 H 1S 0.08559 0.02941 0.01836 -0.10174 -0.13690 38 14 H 1S 0.08559 0.02941 0.01836 -0.10174 0.13690 39 15 S 1S 0.62011 -0.17552 0.00335 0.05209 0.00000 40 1PX -0.05271 0.13062 -0.04293 -0.25221 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12047 42 1PZ 0.00588 -0.00321 -0.45263 0.04007 0.00000 43 1D 0 0.03995 -0.02957 -0.01017 0.05024 0.00000 44 1D+1 0.00365 -0.00387 0.09901 -0.00015 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00112 46 1D+2 0.01782 -0.00628 0.00758 0.01138 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01978 48 16 O 1S 0.32795 -0.17006 -0.57558 0.28028 0.00000 49 1PX 0.10582 -0.02721 -0.12383 0.00960 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02806 51 1PZ -0.21376 0.09418 0.16136 -0.10847 0.00000 52 17 O 1S 0.32486 -0.18135 0.59717 0.21957 0.00000 53 1PX 0.13417 -0.04409 0.14789 0.01074 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02764 55 1PZ 0.19546 -0.09246 0.15070 0.09120 0.00000 56 18 H 1S 0.08539 0.02933 -0.02339 -0.09674 -0.13994 57 19 H 1S 0.08539 0.02933 -0.02339 -0.09674 0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S 0.05281 -0.22513 -0.20015 0.24557 -0.06336 2 1PX -0.17187 -0.19141 0.07524 0.09803 0.11056 3 1PY -0.03526 -0.05667 -0.31927 -0.15746 0.09832 4 1PZ -0.00363 -0.00365 0.00186 0.00210 0.00889 5 2 C 1S -0.05281 -0.22513 -0.20015 -0.24557 -0.06336 6 1PX 0.17187 -0.19141 0.07524 -0.09803 0.11056 7 1PY -0.03525 0.05667 0.31927 -0.15746 -0.09832 8 1PZ 0.00363 -0.00365 0.00186 -0.00210 0.00889 9 3 C 1S 0.29541 -0.16081 0.30735 -0.07742 0.08764 10 1PX 0.13200 0.17532 0.02064 0.32326 0.06166 11 1PY -0.00996 0.02233 0.18923 0.00584 -0.02915 12 1PZ 0.00341 0.00502 0.00059 0.00887 0.00351 13 4 C 1S 0.24106 0.32287 -0.09268 0.28167 -0.06352 14 1PX -0.06910 0.14482 -0.11899 0.05313 -0.14072 15 1PY 0.16971 -0.12254 0.19274 0.18935 0.07415 16 1PZ -0.00199 0.00410 -0.00333 0.00147 -0.00330 17 5 C 1S -0.24105 0.32287 -0.09268 -0.28167 -0.06352 18 1PX 0.06910 0.14482 -0.11899 -0.05313 -0.14072 19 1PY 0.16971 0.12254 -0.19274 0.18935 -0.07415 20 1PZ 0.00199 0.00410 -0.00333 -0.00147 -0.00330 21 6 C 1S -0.29541 -0.16081 0.30735 0.07742 0.08764 22 1PX -0.13200 0.17532 0.02064 -0.32326 0.06166 23 1PY -0.00996 -0.02232 -0.18923 0.00584 0.02915 24 1PZ -0.00341 0.00502 0.00059 -0.00887 0.00351 25 7 C 1S 0.38444 0.24450 0.16195 -0.17564 -0.14987 26 1PX -0.02031 -0.09933 -0.06456 0.20974 -0.18778 27 1PY -0.02820 0.01709 -0.16491 0.04846 0.22154 28 1PZ 0.00004 -0.00158 -0.00179 0.00224 0.01376 29 8 C 1S -0.38444 0.24450 0.16195 0.17564 -0.14987 30 1PX 0.02031 -0.09932 -0.06456 -0.20974 -0.18778 31 1PY -0.02820 -0.01709 0.16491 0.04846 -0.22154 32 1PZ -0.00004 -0.00158 -0.00179 -0.00224 0.01376 33 9 H 1S 0.12753 -0.05769 0.25067 -0.02973 0.02036 34 10 H 1S 0.12165 0.18162 -0.04463 0.21194 -0.08157 35 11 H 1S -0.12165 0.18162 -0.04462 -0.21194 -0.08157 36 12 H 1S -0.12753 -0.05769 0.25067 0.02973 0.02036 37 13 H 1S 0.17932 0.10815 0.13126 -0.11146 -0.13536 38 14 H 1S -0.17932 0.10815 0.13126 0.11147 -0.13536 39 15 S 1S 0.00000 0.12753 0.02492 0.00000 0.39214 40 1PX 0.00000 0.20924 0.00848 0.00000 0.12851 41 1PY -0.20750 0.00000 0.00000 0.20965 0.00000 42 1PZ 0.00000 -0.01452 -0.00157 0.00000 -0.00953 43 1D 0 0.00000 -0.04080 -0.00713 0.00000 -0.01796 44 1D+1 0.00000 -0.00469 -0.00099 0.00000 -0.00142 45 1D-1 0.00237 0.00000 0.00000 -0.00253 0.00000 46 1D+2 0.00000 -0.02038 -0.01696 0.00000 -0.00978 47 1D-2 -0.03241 0.00000 0.00000 0.02222 0.00000 48 16 O 1S 0.00000 -0.21922 -0.04742 0.00000 -0.38942 49 1PX 0.00000 0.03651 0.00601 0.00000 0.12293 50 1PY -0.05624 0.00000 0.00000 0.08198 0.00000 51 1PZ 0.00000 0.02718 -0.00467 0.00000 -0.17184 52 17 O 1S 0.00000 -0.22681 -0.05462 0.00000 -0.38917 53 1PX 0.00000 0.03206 0.00813 0.00000 0.14609 54 1PY -0.05625 0.00000 0.00000 0.08351 0.00000 55 1PZ 0.00000 -0.03349 0.00303 0.00000 0.15326 56 18 H 1S 0.18025 0.10530 0.13743 -0.11030 -0.13512 57 19 H 1S -0.18025 0.10530 0.13743 0.11030 -0.13512 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 1 1 C 1S 0.06705 0.18970 0.06023 -0.06740 0.10725 2 1PX -0.20892 -0.16426 0.08879 -0.11052 0.14037 3 1PY 0.02637 -0.08511 -0.13099 0.12351 -0.01212 4 1PZ 0.00001 -0.00681 0.20004 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01450 47 1D-2 0.00000 0.07352 48 16 O 1S 0.00000 0.00000 1.87843 49 1PX 0.00000 0.00000 0.00000 1.75224 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83924 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.45305 52 17 O 1S 0.00000 1.87854 53 1PX 0.00000 0.00000 1.69795 54 1PY 0.00000 0.00000 0.00000 1.83961 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50891 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 0.77312 57 19 H 1S 0.00000 0.77312 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 0.92104 3 1PY 0.94874 4 1PZ 1.00442 5 2 C 1S 1.08290 6 1PX 0.92104 7 1PY 0.94874 8 1PZ 1.00442 9 3 C 1S 1.10634 10 1PX 0.97276 11 1PY 1.07359 12 1PZ 1.01684 13 4 C 1S 1.10576 14 1PX 1.03956 15 1PY 0.99563 16 1PZ 0.99627 17 5 C 1S 1.10576 18 1PX 1.03956 19 1PY 0.99563 20 1PZ 0.99627 21 6 C 1S 1.10634 22 1PX 0.97276 23 1PY 1.07359 24 1PZ 1.01684 25 7 C 1S 1.14665 26 1PX 1.15810 27 1PY 1.23319 28 1PZ 1.25891 29 8 C 1S 1.14665 30 1PX 1.15810 31 1PY 1.23319 32 1PZ 1.25891 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84886 36 12 H 1S 0.84248 37 13 H 1S 0.77291 38 14 H 1S 0.77291 39 15 S 1S 1.21581 40 1PX 0.65763 41 1PY 0.67443 42 1PZ 0.63897 43 1D 0 0.12770 44 1D+1 0.09456 45 1D-1 0.05877 46 1D+2 0.01450 47 1D-2 0.07352 48 16 O 1S 1.87843 49 1PX 1.75224 50 1PY 1.83924 51 1PZ 1.45305 52 17 O 1S 1.87854 53 1PX 1.69795 54 1PY 1.83961 55 1PZ 1.50891 56 18 H 1S 0.77312 57 19 H 1S 0.77312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169533 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796860 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772910 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555891 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922958 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773121 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773121 Mulliken charges: 1 1 C 0.042899 2 C 0.042900 3 C -0.169533 4 C -0.137210 5 C -0.137210 6 C -0.169533 7 C -0.796860 8 C -0.796859 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227090 14 H 0.227090 15 S 2.444109 16 O -0.922958 17 O -0.925008 18 H 0.226879 19 H 0.226879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042900 3 C -0.012015 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342890 8 C -0.342890 15 S 2.444109 16 O -0.922958 17 O -0.925008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5606 Y= 0.0000 Z= -0.3717 Tot= 5.5730 N-N= 3.409835652225D+02 E-N=-6.098099394408D+02 KE=-3.445683271721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081360 3 O -1.044728 -0.846983 4 O -1.031744 -0.985559 5 O -0.998065 -1.003105 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585308 13 O -0.597402 -0.539533 14 O -0.593639 -0.529916 15 O -0.556132 -0.501863 16 O -0.548192 -0.540683 17 O -0.538973 -0.473415 18 O -0.533919 -0.487206 19 O -0.524227 -0.427035 20 O -0.521831 -0.403956 21 O -0.480341 -0.458478 22 O -0.476016 -0.442025 23 O -0.459237 -0.434161 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421118 -0.258092 27 O -0.406554 -0.303954 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157521 36 V 0.122376 -0.172547 37 V 0.133451 -0.123817 38 V 0.138860 -0.114675 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162859 -0.175439 42 V 0.164781 -0.184139 43 V 0.169659 -0.269857 44 V 0.172231 -0.201025 45 V 0.177296 -0.211915 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 48 V 0.204114 -0.266016 49 V 0.206698 -0.257989 50 V 0.209486 -0.234434 51 V 0.211546 -0.229000 52 V 0.214972 -0.200604 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329560 -0.111733 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683271721D+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 0.000021590 -0.000011649 0.000078726 2 6 0.000020145 0.000011739 0.000078805 3 6 0.000006033 -0.000018867 -0.000021513 4 6 -0.000017059 0.000008720 -0.000127979 5 6 -0.000017134 -0.000007857 -0.000127790 6 6 0.000004897 0.000018571 -0.000021478 7 6 0.000007014 -0.000010508 0.000166230 8 6 0.000006874 0.000010307 0.000166232 9 1 0.000000405 -0.000001758 -0.000001899 10 1 -0.000011930 -0.000003286 -0.000017392 11 1 -0.000011607 0.000003066 -0.000017446 12 1 0.000000361 0.000001517 -0.000001916 13 1 0.000005984 0.000006300 0.000042658 14 1 0.000006068 -0.000006475 0.000042886 15 16 -0.000052581 0.000000394 0.000024999 16 8 -0.000229899 -0.000000002 -0.000164716 17 8 0.000254319 -0.000000031 -0.000100180 18 1 0.000003211 0.000027214 0.000000999 19 1 0.000003310 -0.000027395 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254319 RMS 0.000068644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241750 RMS 0.000078752 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27371 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97457 Eigenvalues --- 0.97600 RFO step: Lambda=-4.19720857D-05 EMin= 7.03084508D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01026234 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00007243 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73309 R20 2.73375 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00208 -0.00208 1.94500 A20 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A21 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A22 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A25 1.94708 -0.00012 0.00000 -0.00208 -0.00208 1.94500 A26 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A27 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A28 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A32 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A36 2.07468 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13318 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D3 3.13318 0.00010 0.00000 0.00503 0.00503 3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00294 -0.00294 -0.00099 D6 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D7 -3.13042 -0.00018 0.00000 -0.00845 -0.00845 -3.13887 D8 0.00891 -0.00008 0.00000 -0.00404 -0.00404 0.00487 D9 2.06947 -0.00003 0.00000 0.00665 0.00665 2.07612 D10 -0.05959 0.00010 0.00000 0.00978 0.00978 -0.04981 D11 -2.18928 -0.00004 0.00000 0.00642 0.00642 -2.18286 D12 -1.08095 0.00007 0.00000 0.01193 0.01192 -1.06902 D13 3.07318 0.00021 0.00000 0.01505 0.01505 3.08823 D14 0.94349 0.00007 0.00000 0.01169 0.01170 0.95519 D15 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D17 3.13042 0.00018 0.00000 0.00845 0.00845 3.13887 D18 -0.00891 0.00008 0.00000 0.00404 0.00404 -0.00487 D19 -2.06947 0.00003 0.00000 -0.00665 -0.00665 -2.07612 D20 0.05959 -0.00010 0.00000 -0.00978 -0.00978 0.04981 D21 2.18928 0.00004 0.00000 -0.00642 -0.00642 2.18286 D22 1.08095 -0.00007 0.00000 -0.01193 -0.01193 1.06902 D23 -3.07318 -0.00021 0.00000 -0.01505 -0.01505 -3.08823 D24 -0.94349 -0.00007 0.00000 -0.01169 -0.01170 -0.95519 D25 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D26 -3.13868 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D27 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00295 0.00295 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13868 0.00006 0.00000 0.00298 0.00298 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08258 -0.00014 0.00000 -0.01355 -0.01356 0.06902 D38 -1.90816 -0.00024 0.00000 -0.01514 -0.01514 -1.92330 D39 2.07519 -0.00024 0.00000 -0.01495 -0.01496 2.06023 D40 -2.03825 0.00003 0.00000 -0.01027 -0.01027 -2.04853 D41 2.25419 -0.00007 0.00000 -0.01186 -0.01185 2.24234 D42 -0.04565 -0.00007 0.00000 -0.01167 -0.01167 -0.05732 D43 2.20475 0.00003 0.00000 -0.01002 -0.01002 2.19473 D44 0.21401 -0.00007 0.00000 -0.01160 -0.01160 0.20241 D45 -2.08583 -0.00007 0.00000 -0.01141 -0.01142 -2.09725 D46 -0.08258 0.00014 0.00000 0.01356 0.01356 -0.06902 D47 1.90816 0.00024 0.00000 0.01514 0.01514 1.92330 D48 -2.07519 0.00024 0.00000 0.01495 0.01496 -2.06023 D49 2.03825 -0.00003 0.00000 0.01027 0.01027 2.04853 D50 -2.25419 0.00007 0.00000 0.01186 0.01185 -2.24234 D51 0.04564 0.00007 0.00000 0.01167 0.01167 0.05732 D52 -2.20475 -0.00003 0.00000 0.01002 0.01002 -2.19473 D53 -0.21401 0.00007 0.00000 0.01160 0.01160 -0.20241 D54 2.08583 0.00007 0.00000 0.01141 0.01142 2.09724 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043943 0.001800 NO RMS Displacement 0.010262 0.001200 NO Predicted change in Energy=-2.109281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743918 -0.709651 -0.096739 2 6 0 0.743963 0.709633 -0.096521 3 6 0 1.946471 1.408975 -0.172396 4 6 0 3.152664 0.697813 -0.249930 5 6 0 3.152619 -0.697936 -0.250144 6 6 0 1.946381 -1.409045 -0.172828 7 6 0 -0.599652 -1.349028 -0.007380 8 6 0 -0.599566 1.349068 -0.006965 9 1 0 1.951814 2.497381 -0.173663 10 1 0 4.094325 1.242403 -0.309407 11 1 0 4.094246 -1.242567 -0.309789 12 1 0 1.951655 -2.497451 -0.174430 13 1 0 -0.811360 -1.974684 -0.899371 14 1 0 -0.811234 1.975011 -0.898765 15 16 0 -1.748894 0.000032 0.155049 16 8 0 -2.304018 -0.000156 1.490558 17 8 0 -2.650694 0.000234 -0.976047 18 1 0 -0.660438 -2.060483 0.842221 19 1 0 -0.660308 2.060265 0.842853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419284 0.000000 3 C 2.437301 1.393148 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437300 2.818020 2.428974 1.402378 7 C 1.490627 2.459946 3.757200 4.281152 3.816071 8 C 2.459945 1.490627 2.552109 3.816071 4.281152 9 H 3.427825 2.158911 1.088420 2.164786 3.414357 10 H 3.883423 3.399131 2.158656 1.089423 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089422 12 H 2.158911 3.427824 3.906430 3.414357 2.164787 13 H 2.159494 3.204552 4.425299 4.824676 4.214820 14 H 3.204552 2.159494 2.907395 4.214820 4.824675 15 S 2.604066 2.604066 3.968383 4.967512 4.967512 16 O 3.508961 3.508961 4.776789 5.769907 5.769907 17 O 3.577780 3.577780 4.874867 5.890061 5.890061 18 H 2.163009 3.244553 4.456743 4.831225 4.193948 19 H 3.244552 2.163009 2.872317 4.193948 4.831225 6 7 8 9 10 6 C 0.000000 7 C 2.552109 0.000000 8 C 3.757199 2.698095 0.000000 9 H 3.906430 4.618711 2.802847 0.000000 10 H 3.415039 5.370303 4.704834 2.486714 0.000000 11 H 2.158656 4.704835 5.370303 4.312280 2.484970 12 H 1.088420 2.802847 4.618710 4.994832 4.312280 13 H 2.907395 1.109916 3.447980 5.306707 5.896053 14 H 4.425298 3.447980 1.109916 2.903976 4.994854 15 S 3.968383 1.779635 1.779635 4.476611 5.991862 16 O 4.776789 2.639722 2.639722 5.207631 6.761850 17 O 4.874867 2.639241 2.639241 5.297418 6.890767 18 H 2.872317 1.109812 3.514236 5.350701 5.902802 19 H 4.456742 3.514236 1.109812 2.836821 4.960155 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.994854 2.903976 0.000000 14 H 5.896053 5.306706 3.949695 0.000000 15 S 5.991862 4.476610 2.426989 2.426989 0.000000 16 O 6.761850 5.207631 3.440719 3.440719 1.446287 17 O 6.890767 5.297418 2.699876 2.699876 1.446590 18 H 4.960155 2.836821 1.750223 4.397610 2.429539 19 H 5.902802 5.350700 4.397610 1.750223 2.429539 16 17 18 19 16 O 0.000000 17 O 2.490848 0.000000 18 H 2.714156 3.393194 0.000000 19 H 2.714155 3.393194 4.120748 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698255 -0.709642 -0.029567 2 6 0 0.698255 0.709642 -0.029567 3 6 0 1.902894 1.409010 -0.005291 4 6 0 3.111371 0.697875 0.017857 5 6 0 3.111371 -0.697875 0.017857 6 6 0 1.902894 -1.409010 -0.005291 7 6 0 -0.648080 -1.349048 -0.052144 8 6 0 -0.648080 1.349048 -0.052144 9 1 0 1.908304 2.497416 -0.006279 10 1 0 4.054706 1.242485 0.036806 11 1 0 4.054706 -1.242485 0.036806 12 1 0 1.908304 -2.497416 -0.006279 13 1 0 -0.784868 -1.974848 -0.958554 14 1 0 -0.784867 1.974847 -0.958554 15 16 0 -1.806874 0.000000 0.013945 16 8 0 -2.471131 0.000000 1.298666 17 8 0 -2.611492 0.000000 -1.188224 18 1 0 -0.779292 -2.060374 0.789569 19 1 0 -0.779292 2.060374 0.789569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272481 0.6761565 0.6003118 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 340.9719387480 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000998 0.000000 Ang= -0.11 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) = -0.101578921548 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 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 -0.000014436 0.000007133 0.000131778 2 6 -0.000014710 -0.000007048 0.000131793 3 6 -0.000018751 0.000007676 -0.000282564 4 6 0.000011487 0.000008430 0.000040655 5 6 0.000011294 -0.000008375 0.000040607 6 6 -0.000018722 -0.000007711 -0.000282554 7 6 0.000012229 0.000029935 0.000072680 8 6 0.000012152 -0.000030029 0.000072667 9 1 0.000004978 0.000003137 0.000094953 10 1 -0.000001139 -0.000000231 -0.000010825 11 1 -0.000001086 0.000000151 -0.000010815 12 1 0.000005029 -0.000003169 0.000094949 13 1 -0.000059377 -0.000172812 -0.000015815 14 1 -0.000059358 0.000172843 -0.000015765 15 16 0.000012227 0.000000012 0.000200149 16 8 -0.000125523 0.000000022 -0.000143007 17 8 0.000125789 0.000000013 -0.000135510 18 1 0.000058953 0.000171969 0.000008333 19 1 0.000058967 -0.000171947 0.000008289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282564 RMS 0.000091246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121463 RMS 0.000045858 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.32D-05 DEPred=-2.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0048D-01 Trust test= 1.57D+00 RLast= 6.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02484 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.42557549D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39810 -1.39810 Iteration 1 RMS(Cart)= 0.02382729 RMS(Int)= 0.00030184 Iteration 2 RMS(Cart)= 0.00037359 RMS(Int)= 0.00005806 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00007 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.73309 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 A1 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00002 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08391 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94500 -0.00002 -0.00290 0.00074 -0.00209 1.94291 A20 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A21 1.95005 0.00001 0.00262 -0.00099 0.00170 1.95176 A22 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A25 1.94500 -0.00002 -0.00290 0.00074 -0.00209 1.94291 A26 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A27 1.95005 0.00001 0.00262 -0.00099 0.00170 1.95176 A28 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A31 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A33 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A34 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A35 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13821 -0.00002 -0.00703 0.00076 -0.00627 3.13871 D3 3.13821 0.00002 0.00703 -0.00076 0.00627 -3.13871 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00503 -0.00297 3.13979 D7 -3.13887 -0.00001 -0.01182 0.00441 -0.00741 3.13690 D8 0.00487 -0.00006 -0.00564 -0.00420 -0.00984 -0.00496 D9 2.07612 0.00004 0.00930 0.01384 0.02312 2.09924 D10 -0.04981 0.00004 0.01367 0.01255 0.02623 -0.02358 D11 -2.18286 0.00004 0.00898 0.01373 0.02273 -2.16013 D12 -1.06902 0.00007 0.01667 0.01304 0.02969 -1.03933 D13 3.08823 0.00007 0.02105 0.01175 0.03280 3.12104 D14 0.95519 0.00007 0.01635 0.01293 0.02930 0.98449 D15 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00503 0.00297 -3.13979 D17 3.13887 0.00001 0.01182 -0.00441 0.00741 -3.13690 D18 -0.00487 0.00006 0.00564 0.00420 0.00984 0.00496 D19 -2.07612 -0.00004 -0.00930 -0.01384 -0.02312 -2.09924 D20 0.04981 -0.00004 -0.01367 -0.01255 -0.02623 0.02358 D21 2.18286 -0.00004 -0.00898 -0.01373 -0.02273 2.16013 D22 1.06902 -0.00007 -0.01667 -0.01304 -0.02969 1.03933 D23 -3.08823 -0.00007 -0.02105 -0.01175 -0.03280 -3.12104 D24 -0.95519 -0.00007 -0.01635 -0.01293 -0.02930 -0.98449 D25 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D26 3.14153 0.00002 -0.00416 0.00358 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13979 D28 0.00209 -0.00004 0.00200 -0.00500 -0.00300 -0.00091 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14070 D31 3.14066 0.00000 0.00003 0.00001 0.00004 3.14070 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D34 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13979 D35 -3.14153 -0.00002 0.00416 -0.00358 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00500 0.00300 0.00091 D37 0.06902 -0.00006 -0.01895 -0.01739 -0.03635 0.03267 D38 -1.92330 -0.00009 -0.02116 -0.01813 -0.03926 -1.96256 D39 2.06023 -0.00010 -0.02091 -0.01804 -0.03898 2.02125 D40 -2.04853 -0.00005 -0.01436 -0.01885 -0.03319 -2.08172 D41 2.24234 -0.00008 -0.01657 -0.01959 -0.03611 2.20623 D42 -0.05732 -0.00009 -0.01632 -0.01950 -0.03583 -0.09314 D43 2.19473 -0.00005 -0.01400 -0.01875 -0.03277 2.16196 D44 0.20241 -0.00008 -0.01621 -0.01948 -0.03569 0.16673 D45 -2.09725 -0.00009 -0.01596 -0.01939 -0.03540 -2.13265 D46 -0.06902 0.00006 0.01895 0.01739 0.03635 -0.03267 D47 1.92330 0.00009 0.02116 0.01813 0.03926 1.96256 D48 -2.06023 0.00010 0.02091 0.01804 0.03898 -2.02125 D49 2.04853 0.00005 0.01436 0.01885 0.03319 2.08172 D50 -2.24234 0.00008 0.01657 0.01959 0.03611 -2.20623 D51 0.05732 0.00009 0.01632 0.01950 0.03583 0.09314 D52 -2.19473 0.00005 0.01401 0.01875 0.03277 -2.16196 D53 -0.20241 0.00008 0.01621 0.01948 0.03569 -0.16673 D54 2.09724 0.00009 0.01597 0.01939 0.03540 2.13265 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098022 0.001800 NO RMS Displacement 0.023824 0.001200 NO Predicted change in Energy=-3.525141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745031 -0.709636 -0.083865 2 6 0 0.745075 0.709614 -0.083647 3 6 0 1.946665 1.408946 -0.173130 4 6 0 3.151879 0.697828 -0.264975 5 6 0 3.151834 -0.697946 -0.265189 6 6 0 1.946575 -1.409017 -0.173562 7 6 0 -0.597878 -1.349240 0.012269 8 6 0 -0.597793 1.349274 0.012683 9 1 0 1.952175 2.497360 -0.171675 10 1 0 4.092733 1.242442 -0.335654 11 1 0 4.092654 -1.242598 -0.336035 12 1 0 1.952016 -2.497431 -0.172442 13 1 0 -0.802241 -1.993383 -0.868729 14 1 0 -0.802115 1.993701 -0.868117 15 16 0 -1.751532 0.000035 0.135739 16 8 0 -2.355766 -0.000148 1.449603 17 8 0 -2.610900 0.000240 -1.027918 18 1 0 -0.663326 -2.043385 0.875162 19 1 0 -0.663195 2.043158 0.875790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393158 0.000000 4 C 2.794042 2.413653 1.402378 0.000000 5 C 2.413652 2.794043 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817963 2.428973 1.402379 7 C 1.490550 2.460001 3.757215 4.281125 3.815955 8 C 2.460002 1.490550 2.551931 3.815955 4.281125 9 H 3.427787 2.158905 1.088429 2.164788 3.414368 10 H 3.883441 3.399151 2.158644 1.089406 2.157628 11 H 3.399150 3.883442 3.415040 2.157629 1.089407 12 H 2.158905 3.427788 3.906381 3.414369 2.164789 13 H 2.158257 3.211968 4.429017 4.821017 4.204418 14 H 3.211969 2.158256 2.894950 4.204418 4.821017 15 S 2.604743 2.604742 3.969520 4.968996 4.968996 16 O 3.531266 3.531265 4.809337 5.810430 5.810430 17 O 3.557729 3.557728 4.846288 5.854770 5.854769 18 H 2.163814 3.237579 4.453039 4.834247 4.203100 19 H 3.237578 2.163812 2.883371 4.203100 4.834246 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757215 2.698514 0.000000 9 H 3.906381 4.618759 2.802574 0.000000 10 H 3.415040 5.370260 4.704656 2.486704 0.000000 11 H 2.158645 4.704655 5.370261 4.312303 2.485040 12 H 1.088429 2.802574 4.618760 4.994791 4.312303 13 H 2.894950 1.110334 3.462954 5.314082 5.891987 14 H 4.429017 3.462954 1.110334 2.885275 4.980707 15 S 3.969520 1.779524 1.779523 4.477564 5.993431 16 O 4.809337 2.641240 2.641240 5.236835 6.805462 17 O 4.846288 2.637298 2.637298 5.271660 6.852808 18 H 2.883371 1.109372 3.501186 5.343695 5.906169 19 H 4.453039 3.501186 1.109372 2.853707 4.972685 11 12 13 14 15 11 H 0.000000 12 H 2.486705 0.000000 13 H 4.980707 2.885275 0.000000 14 H 5.891987 5.314083 3.987085 0.000000 15 S 5.993431 4.477564 2.425660 2.425659 0.000000 16 O 6.805462 5.236835 3.429445 3.429445 1.446145 17 O 6.852809 5.271661 2.696502 2.696502 1.446586 18 H 4.972686 2.853707 1.750130 4.399585 2.430330 19 H 5.906168 5.343695 4.399585 1.750130 2.430330 16 17 18 19 16 O 0.000000 17 O 2.490623 0.000000 18 H 2.714619 3.404580 0.000000 19 H 2.714619 3.404580 4.086543 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698685 -0.709625 -0.009030 2 6 0 0.698684 0.709625 -0.009030 3 6 0 1.903557 1.408981 -0.000499 4 6 0 3.112261 0.697887 0.006192 5 6 0 3.112261 -0.697887 0.006192 6 6 0 1.903557 -1.408982 -0.000499 7 6 0 -0.647580 -1.349257 -0.022447 8 6 0 -0.647581 1.349257 -0.022446 9 1 0 1.908909 2.497395 0.001230 10 1 0 4.055736 1.242520 0.012261 11 1 0 4.055736 -1.242520 0.012261 12 1 0 1.908909 -2.497396 0.001230 13 1 0 -0.779528 -1.993542 -0.917058 14 1 0 -0.779528 1.993542 -0.917057 15 16 0 -1.807482 0.000000 0.006481 16 8 0 -2.516677 0.000000 1.266791 17 8 0 -2.569260 0.000000 -1.223277 18 1 0 -0.783048 -2.043272 0.832362 19 1 0 -0.783048 2.043271 0.832363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277496 0.6758373 0.6000041 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 340.9569531504 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002246 0.000000 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) = -0.101622816272 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9971 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 -0.000019458 0.000041501 0.000035164 2 6 -0.000018336 -0.000041601 0.000035101 3 6 0.000022591 0.000012111 0.000030889 4 6 -0.000004319 -0.000007156 0.000081079 5 6 -0.000004191 0.000006563 0.000080979 6 6 0.000023353 -0.000011989 0.000030838 7 6 -0.000025176 0.000006148 -0.000297375 8 6 -0.000025028 -0.000006000 -0.000297387 9 1 -0.000002935 -0.000000229 -0.000040262 10 1 0.000004430 0.000000581 -0.000018042 11 1 0.000004188 -0.000000386 -0.000018006 12 1 -0.000002917 0.000000471 -0.000040244 13 1 -0.000091157 -0.000214701 0.000083804 14 1 -0.000091205 0.000214836 0.000083680 15 16 0.000063097 -0.000000335 0.000000221 16 8 0.000066948 0.000000021 0.000030021 17 8 -0.000105617 0.000000048 -0.000084461 18 1 0.000102915 0.000168005 0.000151931 19 1 0.000102818 -0.000167887 0.000152071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297387 RMS 0.000091732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165060 RMS 0.000064634 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-05 DEPred=-3.53D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4448D-01 Trust test= 1.25D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45686 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06443754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47589 -0.79906 0.32317 Iteration 1 RMS(Cart)= 0.01268587 RMS(Int)= 0.00008434 Iteration 2 RMS(Cart)= 0.00010199 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00000 0.00000 0.00000 -0.00001 2.05868 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R16 2.09823 0.00008 0.00041 -0.00003 0.00039 2.09861 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00002 0.00011 0.00013 2.73378 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00001 0.00000 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08391 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.94291 0.00014 -0.00032 0.00182 0.00153 1.94445 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.95176 -0.00012 0.00020 -0.00180 -0.00156 1.95019 A22 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A25 1.94291 0.00014 -0.00032 0.00182 0.00153 1.94445 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95176 -0.00012 0.00020 -0.00180 -0.00156 1.95019 A28 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A31 1.72113 0.00003 0.00015 0.00025 0.00027 1.72141 A32 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A33 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A35 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07448 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13871 0.00007 -0.00136 0.00201 0.00065 3.13936 D3 -3.13871 -0.00007 0.00136 -0.00201 -0.00065 -3.13936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00069 -0.00206 -0.00136 -0.00289 D6 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D7 3.13690 0.00009 -0.00079 0.00014 -0.00065 3.13625 D8 -0.00496 0.00008 -0.00338 0.00456 0.00118 -0.00378 D9 2.09924 0.00012 0.00885 0.00781 0.01665 2.11589 D10 -0.02358 -0.00002 0.00932 0.00540 0.01472 -0.00887 D11 -2.16013 0.00013 0.00874 0.00791 0.01667 -2.14346 D12 -1.03933 0.00005 0.01028 0.00570 0.01597 -1.02336 D13 3.12104 -0.00009 0.01075 0.00329 0.01404 3.13507 D14 0.98449 0.00006 0.01017 0.00581 0.01599 1.00048 D15 0.00153 -0.00001 -0.00069 0.00206 0.00136 0.00289 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D17 -3.13690 -0.00009 0.00079 -0.00014 0.00065 -3.13625 D18 0.00496 -0.00008 0.00338 -0.00455 -0.00118 0.00378 D19 -2.09924 -0.00012 -0.00885 -0.00781 -0.01665 -2.11589 D20 0.02358 0.00002 -0.00932 -0.00540 -0.01472 0.00887 D21 2.16013 -0.00013 -0.00874 -0.00791 -0.01667 2.14346 D22 1.03933 -0.00005 -0.01028 -0.00570 -0.01597 1.02336 D23 -3.12104 0.00009 -0.01075 -0.00329 -0.01404 -3.13507 D24 -0.98449 -0.00006 -0.01017 -0.00581 -0.01599 -1.00048 D25 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D26 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D27 3.13979 0.00000 -0.00188 0.00234 0.00046 3.14024 D28 -0.00091 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14070 -0.00002 -0.00001 -0.00096 -0.00097 3.14151 D31 3.14070 0.00002 0.00001 0.00096 0.00097 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D34 -3.13979 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D36 0.00091 0.00001 0.00189 -0.00138 0.00051 0.00143 D37 0.03267 0.00003 -0.01292 -0.00747 -0.02039 0.01228 D38 -1.96256 0.00014 -0.01379 -0.00608 -0.01986 -1.98243 D39 2.02125 0.00013 -0.01372 -0.00608 -0.01981 2.00144 D40 -2.08172 -0.00016 -0.01248 -0.01032 -0.02278 -2.10450 D41 2.20623 -0.00004 -0.01335 -0.00892 -0.02226 2.18397 D42 -0.09314 -0.00005 -0.01328 -0.00892 -0.02220 -0.11535 D43 2.16196 -0.00017 -0.01236 -0.01041 -0.02278 2.13919 D44 0.16673 -0.00005 -0.01324 -0.00902 -0.02225 0.14448 D45 -2.13265 -0.00006 -0.01316 -0.00902 -0.02220 -2.15484 D46 -0.03267 -0.00003 0.01292 0.00747 0.02039 -0.01228 D47 1.96256 -0.00014 0.01379 0.00608 0.01986 1.98243 D48 -2.02125 -0.00013 0.01372 0.00608 0.01981 -2.00144 D49 2.08172 0.00016 0.01248 0.01032 0.02278 2.10450 D50 -2.20623 0.00004 0.01335 0.00892 0.02226 -2.18397 D51 0.09314 0.00005 0.01328 0.00892 0.02220 0.11535 D52 -2.16196 0.00017 0.01236 0.01041 0.02278 -2.13918 D53 -0.16673 0.00005 0.01324 0.00902 0.02225 -0.14447 D54 2.13265 0.00006 0.01316 0.00902 0.02220 2.15485 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050095 0.001800 NO RMS Displacement 0.012685 0.001200 NO Predicted change in Energy=-9.616690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745301 -0.709629 -0.080437 2 6 0 0.745346 0.709607 -0.080219 3 6 0 1.946661 1.408931 -0.173683 4 6 0 3.151409 0.697824 -0.271178 5 6 0 3.151365 -0.697940 -0.271392 6 6 0 1.946572 -1.409001 -0.174116 7 6 0 -0.597151 -1.349375 0.021008 8 6 0 -0.597066 1.349406 0.021423 9 1 0 1.952152 2.497344 -0.172685 10 1 0 4.091850 1.242429 -0.347186 11 1 0 4.091771 -1.242581 -0.347568 12 1 0 1.951994 -2.497415 -0.173451 13 1 0 -0.799499 -2.007411 -0.850392 14 1 0 -0.799372 2.007723 -0.849775 15 16 0 -1.752616 0.000037 0.123884 16 8 0 -2.379273 -0.000144 1.427147 17 8 0 -2.591899 0.000244 -1.054427 18 1 0 -0.662892 -2.030151 0.894366 19 1 0 -0.662763 2.029919 0.894989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419236 0.000000 3 C 2.437264 1.393179 0.000000 4 C 2.794040 2.413658 1.402353 0.000000 5 C 2.413657 2.794041 2.428942 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402354 7 C 1.490551 2.460071 3.757278 4.281133 3.815919 8 C 2.460072 1.490551 2.551893 3.815919 4.281133 9 H 3.427780 2.158920 1.088428 2.164761 3.414337 10 H 3.883436 3.399156 2.158624 1.089403 2.157611 11 H 3.399155 3.883436 3.415003 2.157612 1.089404 12 H 2.158920 3.427781 3.906349 3.414338 2.164762 13 H 2.159508 3.218990 4.435169 4.823221 4.202294 14 H 3.218990 2.159508 2.890735 4.202294 4.823221 15 S 2.604796 2.604796 3.969658 4.969149 4.969149 16 O 3.541065 3.541065 4.823054 5.827513 5.827513 17 O 3.548166 3.548166 4.833078 5.838295 5.838295 18 H 2.162644 3.230979 4.447222 4.832105 4.205037 19 H 3.230979 2.162643 2.887348 4.205036 4.832104 6 7 8 9 10 6 C 0.000000 7 C 2.551892 0.000000 8 C 3.757278 2.698782 0.000000 9 H 3.906349 4.618843 2.802490 0.000000 10 H 3.415003 5.370264 4.704598 2.486678 0.000000 11 H 2.158625 4.704598 5.370265 4.312261 2.485010 12 H 1.088428 2.802490 4.618844 4.994759 4.312261 13 H 2.890735 1.110538 3.474085 5.322000 5.894062 14 H 4.435169 3.474085 1.110538 2.875598 4.976175 15 S 3.969658 1.779493 1.779492 4.477701 5.993599 16 O 4.823054 2.640759 2.640759 5.249585 6.824051 17 O 4.833078 2.637623 2.637623 5.259409 6.834889 18 H 2.887349 1.109293 3.491099 5.336222 5.904134 19 H 4.447222 3.491099 1.109293 2.862899 4.976895 11 12 13 14 15 11 H 0.000000 12 H 2.486679 0.000000 13 H 4.976175 2.875598 0.000000 14 H 5.894062 5.322001 4.015134 0.000000 15 S 5.993599 4.477701 2.426416 2.426416 0.000000 16 O 6.824051 5.249586 3.422279 3.422279 1.446096 17 O 6.834890 5.259409 2.699075 2.699076 1.446656 18 H 4.976895 2.862900 1.750246 4.400578 2.429569 19 H 5.904134 5.336222 4.400578 1.750245 2.429569 16 17 18 19 16 O 0.000000 17 O 2.490667 0.000000 18 H 2.711227 3.411945 0.000000 19 H 2.711227 3.411946 4.060070 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698725 -0.709618 -0.001241 2 6 0 0.698724 0.709618 -0.001241 3 6 0 1.903653 1.408966 0.001625 4 6 0 3.112353 0.697882 0.000966 5 6 0 3.112353 -0.697882 0.000966 6 6 0 1.903653 -1.408966 0.001625 7 6 0 -0.647527 -1.349391 -0.007454 8 6 0 -0.647528 1.349391 -0.007454 9 1 0 1.909025 2.497379 0.002890 10 1 0 4.055850 1.242505 0.000378 11 1 0 4.055850 -1.242505 0.000378 12 1 0 1.909026 -2.497380 0.002890 13 1 0 -0.779478 -2.007567 -0.892151 14 1 0 -0.779478 2.007567 -0.892150 15 16 0 -1.807546 0.000000 0.002413 16 8 0 -2.536489 0.000000 1.251347 17 8 0 -2.549840 0.000000 -1.239284 18 1 0 -0.782937 -2.030035 0.857947 19 1 0 -0.782937 2.030035 0.857948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277321 0.6758077 0.5999655 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 340.9542634171 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000985 0.000000 Ang= 0.11 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) = -0.101637686803 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 -0.000018087 0.000039292 0.000089416 2 6 -0.000017247 -0.000039428 0.000089325 3 6 -0.000005105 0.000015768 -0.000114621 4 6 0.000005745 0.000005312 0.000068071 5 6 0.000005850 -0.000005803 0.000067971 6 6 -0.000004519 -0.000015507 -0.000114650 7 6 -0.000029460 -0.000020100 -0.000404970 8 6 -0.000029345 0.000020324 -0.000404950 9 1 -0.000002095 0.000000864 -0.000002108 10 1 0.000010675 0.000002544 0.000026949 11 1 0.000010481 -0.000002400 0.000026979 12 1 -0.000002093 -0.000000734 -0.000002103 13 1 -0.000019687 -0.000051625 0.000169713 14 1 -0.000019728 0.000051641 0.000169629 15 16 0.000036475 -0.000000163 -0.000247602 16 8 0.000037114 -0.000000011 0.000158565 17 8 -0.000058957 0.000000017 0.000041311 18 1 0.000050029 0.000039971 0.000191497 19 1 0.000049955 -0.000039962 0.000191580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404970 RMS 0.000104942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126821 RMS 0.000056077 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.62D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2076D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46665 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38108268D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77578 -0.68694 -0.69055 0.60172 Iteration 1 RMS(Cart)= 0.00744732 RMS(Int)= 0.00003522 Iteration 2 RMS(Cart)= 0.00003965 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 0.00000 -0.00001 2.65006 R11 2.05868 0.00001 0.00001 0.00001 0.00002 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R16 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R20 2.73378 0.00000 0.00015 -0.00015 0.00000 2.73378 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.94445 0.00010 0.00225 0.00020 0.00243 1.94688 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A22 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A25 1.94445 0.00010 0.00225 0.00020 0.00243 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A28 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A31 1.72141 0.00002 0.00009 0.00003 0.00018 1.72159 A32 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A34 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A36 2.07448 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13936 0.00005 0.00297 -0.00077 0.00220 3.14155 D3 -3.13936 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00289 0.00005 0.00067 0.00143 0.00210 -0.00079 D6 3.14026 -0.00001 -0.00079 0.00099 0.00021 3.14047 D7 3.13625 0.00011 0.00392 0.00059 0.00451 3.14076 D8 -0.00378 0.00004 0.00247 0.00015 0.00262 -0.00117 D9 2.11589 0.00009 0.01097 0.00169 0.01267 2.12855 D10 -0.00887 -0.00002 0.00786 0.00126 0.00912 0.00025 D11 -2.14346 0.00009 0.01108 0.00172 0.01280 -2.13067 D12 -1.02336 0.00003 0.00785 0.00250 0.01036 -1.01300 D13 3.13507 -0.00007 0.00475 0.00207 0.00681 -3.14130 D14 1.00048 0.00004 0.00797 0.00253 0.01049 1.01097 D15 0.00289 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D16 -3.14026 0.00001 0.00079 -0.00099 -0.00021 -3.14047 D17 -3.13625 -0.00011 -0.00392 -0.00059 -0.00451 -3.14076 D18 0.00378 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 -2.11589 -0.00009 -0.01097 -0.00169 -0.01267 -2.12855 D20 0.00887 0.00002 -0.00786 -0.00126 -0.00912 -0.00025 D21 2.14346 -0.00009 -0.01108 -0.00172 -0.01280 2.13067 D22 1.02336 -0.00003 -0.00785 -0.00250 -0.01036 1.01300 D23 -3.13507 0.00007 -0.00475 -0.00207 -0.00681 3.14130 D24 -1.00048 -0.00004 -0.00797 -0.00253 -0.01049 -1.01097 D25 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13861 0.00006 -0.00008 0.00216 0.00208 3.14070 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00152 0.00172 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00072 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13861 -0.00006 0.00008 -0.00216 -0.00208 -3.14070 D36 0.00143 0.00001 0.00152 -0.00172 -0.00020 0.00123 D37 0.01228 0.00002 -0.01089 -0.00175 -0.01264 -0.00035 D38 -1.98243 0.00013 -0.00979 -0.00083 -0.01063 -1.99305 D39 2.00144 0.00012 -0.00983 -0.00085 -0.01068 1.99076 D40 -2.10450 -0.00011 -0.01444 -0.00212 -0.01657 -2.12108 D41 2.18397 -0.00001 -0.01334 -0.00121 -0.01456 2.16941 D42 -0.11535 -0.00001 -0.01338 -0.00123 -0.01462 -0.12996 D43 2.13919 -0.00012 -0.01456 -0.00218 -0.01674 2.12245 D44 0.14448 -0.00002 -0.01345 -0.00127 -0.01473 0.12975 D45 -2.15484 -0.00002 -0.01349 -0.00129 -0.01478 -2.16962 D46 -0.01228 -0.00002 0.01089 0.00175 0.01264 0.00035 D47 1.98243 -0.00013 0.00979 0.00083 0.01063 1.99305 D48 -2.00144 -0.00012 0.00983 0.00085 0.01068 -1.99076 D49 2.10450 0.00011 0.01444 0.00212 0.01657 2.12108 D50 -2.18397 0.00001 0.01334 0.00121 0.01456 -2.16941 D51 0.11535 0.00001 0.01338 0.00123 0.01462 0.12996 D52 -2.13918 0.00012 0.01455 0.00218 0.01674 -2.12245 D53 -0.14447 0.00002 0.01345 0.00127 0.01473 -0.12975 D54 2.15485 0.00002 0.01349 0.00129 0.01478 2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026009 0.001800 NO RMS Displacement 0.007447 0.001200 NO Predicted change in Energy=-4.454323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745148 -0.709615 -0.081658 2 6 0 0.745193 0.709593 -0.081440 3 6 0 1.946384 1.408931 -0.176752 4 6 0 3.151188 0.697833 -0.273544 5 6 0 3.151144 -0.697948 -0.273758 6 6 0 1.946295 -1.409000 -0.177185 7 6 0 -0.596853 -1.349486 0.024797 8 6 0 -0.596767 1.349516 0.025212 9 1 0 1.951836 2.497344 -0.175954 10 1 0 4.091692 1.242430 -0.349024 11 1 0 4.091613 -1.242582 -0.349406 12 1 0 1.951678 -2.497414 -0.176721 13 1 0 -0.799444 -2.018040 -0.838127 14 1 0 -0.799316 2.018348 -0.837507 15 16 0 -1.753143 0.000038 0.116379 16 8 0 -2.389429 -0.000142 1.415075 17 8 0 -2.583570 0.000246 -1.068191 18 1 0 -0.660943 -2.019842 0.906746 19 1 0 -0.660815 2.019605 0.907367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757332 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157629 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906348 3.414352 2.164766 13 H 2.161015 3.224665 4.440847 4.827237 4.203368 14 H 3.224665 2.161015 2.889093 4.203368 4.827237 15 S 2.604666 2.604666 3.969561 4.969047 4.969047 16 O 3.545298 3.545298 4.828942 5.834127 5.834127 17 O 3.543658 3.543658 4.826960 5.831427 5.831427 18 H 2.161187 3.225453 4.441690 4.828166 4.203927 19 H 3.225453 2.161187 2.888897 4.203927 4.828166 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757332 2.699002 0.000000 9 H 3.906349 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802384 4.618898 4.994758 4.312282 13 H 2.889093 1.110246 3.482365 5.328857 5.898567 14 H 4.440847 3.482365 1.110246 2.869831 4.976206 15 S 3.969561 1.779497 1.779497 4.477597 5.993516 16 O 4.828942 2.639494 2.639494 5.255035 6.830882 17 O 4.826960 2.638834 2.638834 5.253713 6.827836 18 H 2.888897 1.109648 3.483360 5.329524 5.899739 19 H 4.441690 3.483360 1.109648 2.868408 4.976830 11 12 13 14 15 11 H 0.000000 12 H 2.486714 0.000000 13 H 4.976206 2.869831 0.000000 14 H 5.898567 5.328857 4.036389 0.000000 15 S 5.993516 4.477597 2.427604 2.427604 0.000000 16 O 6.830882 5.255035 3.417146 3.417146 1.446192 17 O 6.827836 5.253713 2.703611 2.703611 1.446656 18 H 4.976830 2.868408 1.750363 4.400971 2.428476 19 H 5.899738 5.329524 4.400971 1.750363 2.428476 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 2.706520 3.417254 0.000000 19 H 2.706520 3.417254 4.039447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698652 -0.709604 0.000591 2 6 0 0.698652 0.709604 0.000591 3 6 0 1.903606 1.408966 0.000552 4 6 0 3.112305 0.697890 -0.000456 5 6 0 3.112305 -0.697890 -0.000456 6 6 0 1.903605 -1.408966 0.000552 7 6 0 -0.647552 -1.349501 0.000583 8 6 0 -0.647552 1.349501 0.000583 9 1 0 1.908956 2.497379 0.001610 10 1 0 4.055821 1.242506 -0.001337 11 1 0 4.055821 -1.242506 -0.001337 12 1 0 1.908956 -2.497379 0.001610 13 1 0 -0.781188 -2.018194 -0.875567 14 1 0 -0.781188 2.018194 -0.875566 15 16 0 -1.807490 0.000000 0.000138 16 8 0 -2.544580 0.000000 1.244392 17 8 0 -2.541543 0.000000 -1.246448 18 1 0 -0.781241 -2.019724 0.874795 19 1 0 -0.781241 2.019724 0.874796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275504 0.6758378 0.5999867 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 340.9540738217 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000396 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644666175 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9971 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 0.000000947 0.000014258 0.000029100 2 6 0.000001081 -0.000014296 0.000029094 3 6 0.000005892 0.000002995 0.000014694 4 6 -0.000002168 0.000003598 -0.000005351 5 6 -0.000002173 -0.000003697 -0.000005366 6 6 0.000006029 -0.000002890 0.000014682 7 6 -0.000016014 -0.000012575 -0.000217084 8 6 -0.000016027 0.000012710 -0.000217064 9 1 -0.000003584 0.000000562 -0.000030441 10 1 0.000002409 -0.000000386 0.000013063 11 1 0.000002379 0.000000399 0.000013072 12 1 -0.000003579 -0.000000578 -0.000030439 13 1 0.000029240 0.000037749 0.000097171 14 1 0.000029232 -0.000037790 0.000097152 15 16 -0.000016877 0.000000025 -0.000291110 16 8 -0.000048046 -0.000000021 0.000173701 17 8 0.000057513 -0.000000018 0.000131164 18 1 -0.000013125 -0.000027387 0.000091981 19 1 -0.000013128 0.000027342 0.000091983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291110 RMS 0.000070119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177124 RMS 0.000030802 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.98D-06 DEPred=-4.45D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1391D-01 Trust test= 1.57D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97479 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.10660036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48326 -0.71778 0.09034 0.42625 -0.28208 Iteration 1 RMS(Cart)= 0.00077311 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R16 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R19 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73356 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A22 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A28 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D6 3.14047 0.00001 0.00083 0.00027 0.00110 3.14157 D7 3.14076 0.00002 0.00101 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D10 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D11 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D12 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D13 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D14 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D15 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D16 -3.14047 -0.00001 -0.00083 -0.00027 -0.00110 -3.14157 D17 -3.14076 -0.00002 -0.00101 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D20 -0.00025 0.00001 0.00007 0.00016 0.00023 -0.00002 D21 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D22 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D23 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D24 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D25 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D26 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99305 0.00003 0.00091 0.00008 0.00099 -1.99206 D39 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D40 -2.12108 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D41 2.16941 0.00001 0.00004 -0.00009 -0.00005 2.16936 D42 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00075 2.12169 D44 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D45 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99305 -0.00003 -0.00091 -0.00008 -0.00099 1.99206 D48 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D49 2.12108 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 -2.16941 -0.00001 -0.00004 0.00009 0.00005 -2.16936 D51 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D52 -2.12245 0.00002 0.00085 -0.00009 0.00075 -2.12169 D53 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D54 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002856 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-3.200693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745099 -0.709605 -0.082262 2 6 0 0.745144 0.709583 -0.082044 3 6 0 1.946348 1.408932 -0.177232 4 6 0 3.151236 0.697835 -0.272958 5 6 0 3.151192 -0.697951 -0.273173 6 6 0 1.946259 -1.409001 -0.177665 7 6 0 -0.596903 -1.349490 0.024182 8 6 0 -0.596817 1.349520 0.024596 9 1 0 1.951701 2.497347 -0.177466 10 1 0 4.091815 1.242424 -0.347588 11 1 0 4.091736 -1.242577 -0.347969 12 1 0 1.951543 -2.497416 -0.178232 13 1 0 -0.799528 -2.018758 -0.837811 14 1 0 -0.799400 2.019066 -0.837191 15 16 0 -1.753180 0.000038 0.116148 16 8 0 -2.388074 -0.000142 1.415694 17 8 0 -2.584807 0.000246 -1.067437 18 1 0 -0.660801 -2.019081 0.907047 19 1 0 -0.660673 2.018844 0.907667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428953 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161160 3.225065 4.441313 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828055 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224994 4.441190 4.827595 4.203521 19 H 3.224994 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312290 13 H 2.889108 1.109959 3.482834 5.329214 5.899226 14 H 4.441314 3.482834 1.109959 2.869242 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828055 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829502 5.254451 3.417100 3.417100 1.446344 17 O 6.829237 5.254282 2.704871 2.704871 1.446540 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400932 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705237 3.417319 4.037926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000061 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000034 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000082 12 1 0 1.908943 -2.497382 0.000034 13 1 0 -0.781347 -2.018912 -0.875154 14 1 0 -0.781347 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.543201 0.000000 1.245327 17 8 0 -2.542909 0.000000 -1.245585 18 1 0 -0.781068 -2.018963 0.875210 19 1 0 -0.781068 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275187 0.6758338 0.5999858 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 340.9535924935 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179229 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 -0.000001223 -0.000000244 -0.000001906 2 6 -0.000001270 0.000000236 -0.000001914 3 6 0.000004714 0.000000198 0.000000163 4 6 -0.000003425 0.000004553 -0.000005016 5 6 -0.000003408 -0.000004505 -0.000005022 6 6 0.000004640 -0.000000207 0.000000170 7 6 -0.000000655 0.000001478 -0.000010056 8 6 -0.000000660 -0.000001471 -0.000010054 9 1 -0.000000338 -0.000000336 -0.000000810 10 1 -0.000000248 -0.000000493 0.000003357 11 1 -0.000000232 0.000000486 0.000003353 12 1 -0.000000345 0.000000321 -0.000000812 13 1 0.000008874 0.000005517 0.000007021 14 1 0.000008880 -0.000005527 0.000007021 15 16 -0.000007293 0.000000030 -0.000146222 16 8 -0.000031477 -0.000000013 0.000070486 17 8 0.000039688 -0.000000014 0.000070858 18 1 -0.000008115 -0.000006202 0.000009693 19 1 -0.000008108 0.000006194 0.000009691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146222 RMS 0.000024816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080794 RMS 0.000011058 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.13D-07 DEPred=-3.20D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02132 0.02135 0.02616 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09344 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92318 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61600747D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18742 -0.20154 -0.00439 0.03174 -0.01323 Iteration 1 RMS(Cart)= 0.00008277 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73356 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D42 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D45 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D51 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D54 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.414571D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2716 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2716 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1164 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4517 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4296 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4517 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4296 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745099 -0.709605 -0.082262 2 6 0 0.745144 0.709583 -0.082044 3 6 0 1.946348 1.408932 -0.177232 4 6 0 3.151236 0.697835 -0.272958 5 6 0 3.151192 -0.697951 -0.273173 6 6 0 1.946259 -1.409001 -0.177665 7 6 0 -0.596903 -1.349490 0.024182 8 6 0 -0.596817 1.349520 0.024596 9 1 0 1.951701 2.497347 -0.177466 10 1 0 4.091815 1.242424 -0.347588 11 1 0 4.091736 -1.242577 -0.347969 12 1 0 1.951543 -2.497416 -0.178232 13 1 0 -0.799528 -2.018758 -0.837811 14 1 0 -0.799400 2.019066 -0.837191 15 16 0 -1.753180 0.000038 0.116148 16 8 0 -2.388074 -0.000142 1.415694 17 8 0 -2.584807 0.000246 -1.067437 18 1 0 -0.660801 -2.019081 0.907047 19 1 0 -0.660673 2.018844 0.907667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428953 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161160 3.225065 4.441313 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828055 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224994 4.441190 4.827595 4.203521 19 H 3.224994 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312290 13 H 2.889108 1.109959 3.482834 5.329214 5.899226 14 H 4.441314 3.482834 1.109959 2.869242 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828055 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829502 5.254451 3.417100 3.417100 1.446344 17 O 6.829237 5.254282 2.704871 2.704871 1.446540 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400932 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705237 3.417319 4.037926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000061 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000034 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000082 12 1 0 1.908943 -2.497382 0.000034 13 1 0 -0.781347 -2.018912 -0.875154 14 1 0 -0.781347 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.543201 0.000000 1.245327 17 8 0 -2.542909 0.000000 -1.245585 18 1 0 -0.781068 -2.018963 0.875210 19 1 0 -0.781068 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275187 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.06148 0.09871 0.00070 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.06148 0.09871 0.00070 0.17684 0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX -0.03216 -0.01606 0.00048 0.14982 -0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 15 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX -0.02234 -0.11103 -0.00015 -0.02775 0.07835 19 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX -0.03216 -0.01606 0.00048 0.14982 0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 26 1PX -0.03784 0.09860 -0.00015 -0.07437 -0.07720 27 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 30 1PX -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX -0.05321 0.13033 -0.00088 -0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00155 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 -0.00008 0.00006 -0.09997 0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX 0.12048 -0.03563 0.13606 0.01033 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 51 1PZ -0.20528 0.09359 -0.15686 -0.09912 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 53 1PX 0.12027 -0.03547 -0.13609 0.01123 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 55 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 0.20015 0.24559 -0.06336 2 1PX -0.17187 -0.19152 -0.07531 0.09794 0.11082 3 1PY -0.03516 -0.05678 0.31934 -0.15748 0.09852 4 1PZ 0.00001 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0.00000 -0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 -0.16189 -0.17555 -0.14976 26 1PX -0.02044 -0.09926 0.06434 0.20999 -0.18813 27 1PY -0.02815 0.01702 0.16500 0.04846 0.22168 28 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 -0.16189 0.17555 -0.14976 30 1PX 0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PY -0.02815 -0.01702 -0.16500 0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 33 9 H 1S 0.12763 -0.05764 -0.25066 -0.02971 0.02039 34 10 H 1S 0.12169 0.18156 0.04466 0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 0.04466 -0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.17968 0.10674 -0.13433 -0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 -0.13433 0.11079 -0.13510 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 0.20992 -0.00847 0.00000 0.12891 41 1PY -0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 0.00724 0.00000 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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 1PY 1.23314 32 1PZ 0.00000 1.25915 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77286 38 14 H 1S 0.00000 0.00000 0.77286 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87841 49 1PX 0.00000 0.00000 0.00000 1.72633 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83948 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47989 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.72651 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47969 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 0.77289 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23314 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77286 38 14 H 1S 0.77286 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87841 49 1PX 1.72633 50 1PY 1.83948 51 1PZ 1.47989 52 17 O 1S 1.87850 53 1PX 1.72651 54 1PY 1.83956 55 1PZ 1.47969 56 18 H 1S 0.77289 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772887 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169650 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924115 17 O -0.924259 18 H 0.227113 19 H 0.227113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924115 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535924935D+02 E-N=-6.097491929937D+02 KE=-3.445633129296D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096674 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633129296D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8O2S1|CD2413|22-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.7450992992,-0.7096048041,-0.08 2261501|C,0.7451442751,0.7095828211,-0.0820436338|C,1.946348278,1.4089 324276,-0.1772323758|C,3.151235879,0.6978351985,-0.2729583553|C,3.1511 916728,-0.6979510966,-0.2731725126|C,1.9462590406,-1.4090012674,-0.177 6648431|C,-0.5969025536,-1.3494895885,0.0241818505|C,-0.5968170358,1.3 495199232,0.0245963064|H,1.9517013929,2.4973470106,-0.1774659055|H,4.0 918152049,1.2424240241,-0.3475878086|H,4.0917364687,-1.2425765795,-0.3 479690276|H,1.9515432201,-2.4974160401,-0.1782324109|H,-0.7995283284,- 2.0187581236,-0.8378106533|H,-0.7994004933,2.0190660983,-0.8371905177| S,-1.7531798102,0.0000377119,0.1161480402|O,-2.388073948,-0.0001416924 ,1.4156938113|O,-2.5848073744,0.0002458161,-1.0674373208|H,-0.66080105 86,-2.0190811756,0.9070468717|H,-0.660673129,2.0188443365,0.9076669859 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.092e-009|RMS F=2.482e-005|Dipole=2.1893807,-0.0000428,-0.1729084|PG=C01 [X(C8H8O2S1 )]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 22:05:54 2017. 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7450992992,-0.7096048041,-0.082261501 C,0,0.7451442751,0.7095828211,-0.0820436338 C,0,1.946348278,1.4089324276,-0.1772323758 C,0,3.151235879,0.6978351985,-0.2729583553 C,0,3.1511916728,-0.6979510966,-0.2731725126 C,0,1.9462590406,-1.4090012674,-0.1776648431 C,0,-0.5969025536,-1.3494895885,0.0241818505 C,0,-0.5968170358,1.3495199232,0.0245963064 H,0,1.9517013929,2.4973470106,-0.1774659055 H,0,4.0918152049,1.2424240241,-0.3475878086 H,0,4.0917364687,-1.2425765795,-0.3479690276 H,0,1.9515432201,-2.4974160401,-0.1782324109 H,0,-0.7995283284,-2.0187581236,-0.8378106533 H,0,-0.7994004933,2.0190660983,-0.8371905177 S,0,-1.7531798102,0.0000377119,0.1161480402 O,0,-2.388073948,-0.0001416924,1.4156938113 O,0,-2.5848073744,0.0002458161,-1.0674373208 H,0,-0.6608010586,-2.0190811756,0.9070468717 H,0,-0.660673129,2.0188443365,0.9076669859 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5769 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2716 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2716 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0206 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9912 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0206 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9912 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1164 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4517 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4296 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1164 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4517 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4296 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.3176 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 0.745099 -0.709605 -0.082262 2 6 0 0.745144 0.709583 -0.082044 3 6 0 1.946348 1.408932 -0.177232 4 6 0 3.151236 0.697835 -0.272958 5 6 0 3.151192 -0.697951 -0.273173 6 6 0 1.946259 -1.409001 -0.177665 7 6 0 -0.596903 -1.349490 0.024182 8 6 0 -0.596817 1.349520 0.024596 9 1 0 1.951701 2.497347 -0.177466 10 1 0 4.091815 1.242424 -0.347588 11 1 0 4.091736 -1.242577 -0.347969 12 1 0 1.951543 -2.497416 -0.178232 13 1 0 -0.799528 -2.018758 -0.837811 14 1 0 -0.799400 2.019066 -0.837191 15 16 0 -1.753180 0.000038 0.116148 16 8 0 -2.388074 -0.000142 1.415694 17 8 0 -2.584807 0.000246 -1.067437 18 1 0 -0.660801 -2.019081 0.907047 19 1 0 -0.660673 2.018844 0.907667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428953 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161160 3.225065 4.441313 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828055 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224994 4.441190 4.827595 4.203521 19 H 3.224994 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312290 13 H 2.889108 1.109959 3.482834 5.329214 5.899226 14 H 4.441314 3.482834 1.109959 2.869242 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828055 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829502 5.254451 3.417100 3.417100 1.446344 17 O 6.829237 5.254282 2.704871 2.704871 1.446540 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400932 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705237 3.417319 4.037926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000061 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000034 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000082 12 1 0 1.908943 -2.497382 0.000034 13 1 0 -0.781347 -2.018912 -0.875154 14 1 0 -0.781347 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.543201 0.000000 1.245327 17 8 0 -2.542909 0.000000 -1.245585 18 1 0 -0.781068 -2.018963 0.875210 19 1 0 -0.781068 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275187 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320264083562 -1.340937967935 0.000000801882 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 1.320264083160 1.340938007855 0.000000878424 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 3.597301079014 2.662561542473 0.000024564046 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 5.881409399157 1.318826930582 0.000001290289 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 5.881409435002 -1.318826939599 0.000001440481 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 3.597301186142 -2.662561467091 0.000024665165 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223693104011 -2.550194442788 0.000115809615 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223693155023 2.550194427082 0.000116171425 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.607380208273 4.719367251104 0.000064920739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.664412857925 2.347985332758 -0.000155916616 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 H11 Shell 11 S 6 bf 35 - 35 7.664412850513 -2.347985305780 -0.000155545205 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 H12 Shell 12 S 6 bf 36 - 36 3.607380391695 -4.719367129369 0.000065173698 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 -1.476532358316 -3.815190821633 -1.653800536306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.476532642294 3.815191224304 -1.653799834466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.415690474113 -0.000000035437 0.000134633484 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.805953129126 -0.000000149207 2.353327221349 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.805402230852 0.000000126339 -2.353814937406 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 -1.476004388778 -3.815286900775 1.653907478462 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 -1.476004495401 3.815286555862 1.653908124469 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 340.9535924935 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\PRODUCT-JMOL-MIN-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179230 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.06148 0.09871 0.00070 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.06148 0.09871 0.00070 0.17684 0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX -0.03216 -0.01606 0.00048 0.14982 -0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 15 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX -0.02234 -0.11103 -0.00015 -0.02775 0.07835 19 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX -0.03216 -0.01606 0.00048 0.14982 0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 26 1PX -0.03784 0.09860 -0.00015 -0.07437 -0.07720 27 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 30 1PX -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX -0.05321 0.13033 -0.00088 -0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00155 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 -0.00008 0.00006 -0.09997 0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX 0.12048 -0.03563 0.13606 0.01033 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 51 1PZ -0.20528 0.09359 -0.15686 -0.09912 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 53 1PX 0.12027 -0.03547 -0.13609 0.01123 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 55 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 0.20015 0.24559 -0.06336 2 1PX -0.17187 -0.19152 -0.07531 0.09794 0.11082 3 1PY -0.03516 -0.05678 0.31934 -0.15748 0.09852 4 1PZ 0.00001 0.00001 -0.00001 0.00000 -0.00001 5 2 C 1S -0.05263 -0.22495 0.20015 -0.24559 -0.06336 6 1PX 0.17187 -0.19152 -0.07531 -0.09794 0.11082 7 1PY -0.03516 0.05678 -0.31934 -0.15748 -0.09852 8 1PZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 9 3 C 1S 0.29562 -0.16074 -0.30736 -0.07734 0.08780 10 1PX 0.13202 0.17529 -0.02059 0.32334 0.06184 11 1PY -0.00996 0.02236 -0.18922 0.00583 -0.02923 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S 0.24115 0.32270 0.09273 0.28161 -0.06362 14 1PX -0.06918 0.14486 0.11907 0.05310 -0.14104 15 1PY 0.16977 -0.12247 -0.19274 0.18931 0.07427 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 17 5 C 1S -0.24115 0.32270 0.09273 -0.28161 -0.06362 18 1PX 0.06918 0.14486 0.11907 -0.05310 -0.14104 19 1PY 0.16977 0.12247 0.19274 0.18931 -0.07427 20 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 21 6 C 1S -0.29562 -0.16074 -0.30736 0.07734 0.08780 22 1PX -0.13202 0.17529 -0.02059 -0.32334 0.06184 23 1PY -0.00996 -0.02236 0.18922 0.00583 0.02923 24 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 -0.16189 -0.17555 -0.14976 26 1PX -0.02044 -0.09926 0.06434 0.20999 -0.18813 27 1PY -0.02815 0.01702 0.16500 0.04846 0.22168 28 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 -0.16189 0.17555 -0.14976 30 1PX 0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PY -0.02815 -0.01702 -0.16500 0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 33 9 H 1S 0.12763 -0.05764 -0.25066 -0.02971 0.02039 34 10 H 1S 0.12169 0.18156 0.04466 0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 0.04466 -0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.17968 0.10674 -0.13433 -0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 -0.13433 0.11079 -0.13510 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 0.20992 -0.00847 0.00000 0.12891 41 1PY -0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 46 1D+2 0.00000 -0.02025 0.01689 0.00000 -0.00974 47 1D-2 -0.03248 0.00000 0.00000 0.02235 0.00000 48 16 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 49 1PX 0.00000 0.03447 -0.00710 0.00000 0.13486 50 1PY -0.05631 0.00000 0.00000 0.08297 0.00000 51 1PZ 0.00000 0.03047 0.00386 0.00000 -0.16292 52 17 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 53 1PX 0.00000 0.03442 -0.00709 0.00000 0.13474 54 1PY -0.05629 0.00000 0.00000 0.08293 0.00000 55 1PZ 0.00000 -0.03050 -0.00386 0.00000 0.16289 56 18 H 1S 0.17969 0.10675 -0.13436 -0.11077 -0.13515 57 19 H 1S -0.17969 0.10675 -0.13436 0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S 0.06703 0.18957 0.00001 -0.09026 0.10920 2 1PX -0.20887 -0.16464 0.00004 -0.14147 0.15260 3 1PY 0.02675 -0.08512 -0.00005 0.17984 -0.01107 4 1PZ 0.00000 0.00001 0.27423 0.00007 -0.00014 5 2 C 1S 0.06703 -0.18957 0.00001 -0.09026 -0.10920 6 1PX -0.20887 0.16464 0.00004 -0.14147 -0.15260 7 1PY -0.02675 -0.08512 0.00005 -0.17984 -0.01107 8 1PZ 0.00000 -0.00001 0.27423 0.00007 0.00014 9 3 C 1S 0.07110 0.18958 -0.00001 0.02935 -0.02305 10 1PX 0.06022 -0.00754 -0.00008 0.33086 0.04597 11 1PY 0.29968 0.21579 0.00001 -0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 0.00004 0.00008 13 4 C 1S 0.02046 -0.19510 0.00000 -0.00061 -0.05042 14 1PX 0.23822 -0.16058 0.00007 -0.31850 0.12781 15 1PY 0.24113 -0.10136 -0.00005 0.15399 0.00228 16 1PZ -0.00002 0.00001 0.08117 0.00004 0.00002 17 5 C 1S 0.02046 0.19510 0.00000 -0.00061 0.05042 18 1PX 0.23822 0.16058 0.00007 -0.31850 -0.12781 19 1PY -0.24113 -0.10136 0.00005 -0.15399 0.00228 20 1PZ -0.00002 -0.00001 0.08117 0.00004 -0.00002 21 6 C 1S 0.07110 -0.18958 -0.00001 0.02935 0.02305 22 1PX 0.06022 0.00754 -0.00008 0.33086 -0.04597 23 1PY -0.29968 0.21579 -0.00001 0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 0.00004 -0.00008 25 7 C 1S -0.09139 0.03116 -0.00004 0.05939 -0.02787 26 1PX 0.15539 0.31265 0.00006 -0.07525 -0.16513 27 1PY 0.23936 0.08008 0.00000 0.12271 0.22398 28 1PZ -0.00002 0.00004 0.45639 0.00011 -0.00058 29 8 C 1S -0.09139 -0.03116 -0.00004 0.05939 0.02787 30 1PX 0.15539 -0.31265 0.00006 -0.07525 0.16513 31 1PY -0.23936 0.08008 0.00000 -0.12271 0.22398 32 1PZ -0.00002 -0.00004 0.45639 0.00011 0.00058 33 9 H 1S 0.22663 0.24504 0.00001 -0.02681 0.25638 34 10 H 1S 0.22355 -0.22920 0.00002 -0.13612 0.05306 35 11 H 1S 0.22355 0.22920 0.00002 -0.13612 -0.05306 36 12 H 1S 0.22663 -0.24504 0.00000 -0.02681 -0.25638 37 13 H 1S -0.14226 -0.04339 -0.22782 -0.01235 -0.08937 38 14 H 1S -0.14226 0.04339 -0.22782 -0.01235 0.08937 39 15 S 1S -0.00400 0.00000 0.00004 -0.09694 0.00000 40 1PX 0.05859 0.00000 -0.00002 0.22274 0.00000 41 1PY 0.00000 0.22148 0.00000 0.00000 -0.34348 42 1PZ 0.00000 0.00000 0.16705 0.00007 0.00000 43 1D 0 0.00334 0.00000 0.00002 -0.01831 0.00000 44 1D+1 0.00000 0.00000 0.02438 0.00002 0.00000 45 1D-1 0.00000 0.00001 0.00000 0.00000 0.00002 46 1D+2 0.02079 0.00000 0.00000 -0.01945 0.00000 47 1D-2 0.00000 -0.00580 0.00000 0.00000 -0.00293 48 16 O 1S 0.04988 0.00000 -0.18790 0.21678 0.00000 49 1PX 0.00499 0.00000 0.17036 -0.00458 0.00000 50 1PY 0.00000 0.16441 0.00000 0.00000 -0.28705 51 1PZ 0.03616 0.00000 -0.08919 0.28220 0.00000 52 17 O 1S 0.04988 0.00000 0.18784 0.21680 0.00000 53 1PX 0.00500 0.00000 -0.17023 -0.00458 0.00000 54 1PY 0.00000 0.16429 0.00000 0.00000 -0.28695 55 1PZ -0.03615 0.00000 -0.08915 -0.28208 0.00000 56 18 H 1S -0.14227 -0.04331 0.22777 -0.01225 -0.09002 57 19 H 1S -0.14227 0.04331 0.22777 -0.01225 0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00007 0.06410 0.05013 -0.00463 0.00001 2 1PX 0.00023 0.02988 -0.20993 -0.29196 0.00127 3 1PY 0.00001 0.31987 -0.02290 -0.10465 0.00043 4 1PZ 0.12908 0.00003 0.00004 0.00085 0.19564 5 2 C 1S -0.00007 0.06410 -0.05013 -0.00463 0.00001 6 1PX -0.00023 0.02988 0.20993 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0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772887 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169650 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924115 17 O -0.924259 18 H 0.227113 19 H 0.227113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924115 17 O -0.924259 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271849 14 H 0.271849 15 S 3.461497 16 O -1.257627 17 O -1.257621 18 H 0.271822 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257627 17 O -1.257621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535924935D+02 E-N=-6.097491930038D+02 KE=-3.445633128956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096674 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633128956D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8274 -0.9802 -0.0873 -0.0094 0.4707 1.7025 Low frequencies --- 51.5818 127.8420 230.4198 Diagonal vibrational polarizability: 47.8227846 41.0217739 108.7772827 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 -- 51.5818 127.8420 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4051 298.7352 299.2856 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9287 403.9903 450.0195 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9519 796.5454 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6258 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4418 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4299 93.1826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 -0.12 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.10 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 -0.10 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2886 1136.9221 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8471 16.4576 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7187 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6436 29.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 -0.19 0.34 0.27 19 1 -0.33 -0.26 0.10 -0.18 -0.34 0.26 -0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2356 1232.4375 1246.4579 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8760 119.5480 291.7936 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 19 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0961 1288.6221 1374.3368 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9259 0.2384 58.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3638 1519.2199 1642.0487 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2101 78.3742 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0085 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3814 24.1866 4.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8327 2758.3002 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7025 331.1389 81.6018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036742670.391923007.97325 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752527 -107.651671 Total V=0 0.786102D+16 15.895479 36.600692 Vib (Bot) 0.240895D-60 -60.618172 -139.578500 Vib (Bot) 1 0.400705D+01 0.602825 1.388056 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029833 4.673864 Vib (V=0) 1 0.453813D+01 0.656877 1.512514 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001227 -0.000000240 -0.000001907 2 6 -0.000001272 0.000000231 -0.000001913 3 6 0.000004718 0.000000198 0.000000162 4 6 -0.000003428 0.000004557 -0.000005015 5 6 -0.000003411 -0.000004510 -0.000005022 6 6 0.000004647 -0.000000207 0.000000169 7 6 -0.000000655 0.000001480 -0.000010056 8 6 -0.000000660 -0.000001472 -0.000010053 9 1 -0.000000338 -0.000000336 -0.000000810 10 1 -0.000000248 -0.000000493 0.000003357 11 1 -0.000000232 0.000000486 0.000003354 12 1 -0.000000345 0.000000321 -0.000000812 13 1 0.000008874 0.000005517 0.000007021 14 1 0.000008880 -0.000005527 0.000007021 15 16 -0.000007292 0.000000028 -0.000146222 16 8 -0.000031477 -0.000000013 0.000070485 17 8 0.000039688 -0.000000014 0.000070859 18 1 -0.000008115 -0.000006202 0.000009693 19 1 -0.000008108 0.000006194 0.000009691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146222 RMS 0.000024817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080795 RMS 0.000011058 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73356 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A25 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 2.12966 0.00000 0.00000 -0.00007 -0.00007 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D42 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D45 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D51 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D54 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.236510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2716 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2716 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1164 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4517 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4296 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4517 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4296 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 22:05:58 2017.