Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10516. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exoTS_TSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- DA_exoTS_TSPM6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00015 0.25833 -0.62198 C -2.1339 1.19171 -0.1662 C -0.89375 0.82394 0.5141 C -0.58854 -0.6011 0.66483 C -1.56125 -1.55843 0.13527 C -2.70455 -1.15258 -0.46267 H 0.85079 1.6116 1.53139 H -3.93076 0.52947 -1.11556 H -2.33487 2.25738 -0.28218 C 0.01463 1.78062 0.86334 C 0.61168 -1.03198 1.15349 H -1.33037 -2.61554 0.26113 H -3.43566 -1.86678 -0.84166 H 1.24121 -0.43416 1.80286 O 1.48461 1.19414 -0.53931 H -0.10271 2.82046 0.5828 H 0.87591 -2.08071 1.19119 O 3.2485 -0.68694 -0.19851 S 1.98979 -0.1589 -0.60677 Add virtual bond connecting atoms O15 and H7 Dist= 4.17D+00. Add virtual bond connecting atoms O15 and C10 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3525 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4503 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4651 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3647 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4639 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3656 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3526 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2054 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.1148 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4458 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4247 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2511 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9279 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.821 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7805 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3622 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8549 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9955 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4991 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.1219 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4145 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.788 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.469 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.692 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8711 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4279 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8475 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.5485 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.604 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.2012 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.6543 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 122.3093 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.1385 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 99.7708 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.413 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 122.1968 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 111.823 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 108.7456 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 122.2315 calculate D2E/DX2 analytically ! ! A29 A(15,19,18) 129.9524 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9815 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5959 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0821 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3406 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3133 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6938 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6257 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3671 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4966 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.4676 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.056 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.085 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7574 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.6876 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.6824 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2374 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 167.5154 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.5419 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -5.2112 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -19.7359 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 62.2069 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 167.5376 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4734 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.3949 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.0093 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.0692 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 24.848 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -174.8195 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -161.9041 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -1.5716 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.041 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9664 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9135 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0939 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -54.5729 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,19) -178.7712 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,18) -77.9655 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,18) -106.516 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000155 0.258333 -0.621983 2 6 0 -2.133896 1.191710 -0.166202 3 6 0 -0.893746 0.823936 0.514096 4 6 0 -0.588539 -0.601099 0.664825 5 6 0 -1.561250 -1.558431 0.135273 6 6 0 -2.704554 -1.152582 -0.462673 7 1 0 0.850786 1.611602 1.531389 8 1 0 -3.930762 0.529467 -1.115563 9 1 0 -2.334868 2.257382 -0.282175 10 6 0 0.014625 1.780622 0.863343 11 6 0 0.611678 -1.031984 1.153490 12 1 0 -1.330366 -2.615538 0.261126 13 1 0 -3.435660 -1.866784 -0.841663 14 1 0 1.241205 -0.434159 1.802858 15 8 0 1.484613 1.194143 -0.539309 16 1 0 -0.102711 2.820461 0.582798 17 1 0 0.875906 -2.080709 1.191191 18 8 0 3.248495 -0.686942 -0.198513 19 16 0 1.989790 -0.158897 -0.606774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352529 0.000000 3 C 2.459175 1.461518 0.000000 4 C 2.865378 2.508565 1.465126 0.000000 5 C 2.438138 2.825259 2.502946 1.463925 0.000000 6 C 1.450324 2.430895 2.853021 2.460265 1.352552 7 H 4.614986 3.459256 2.167647 2.778243 4.220920 8 H 1.087734 2.137424 3.459186 3.952014 3.396836 9 H 2.134074 1.090640 2.183036 3.481004 3.915760 10 C 3.689506 2.454164 1.364683 2.464916 3.763342 11 C 4.226412 3.771549 2.473775 1.365641 2.456731 12 H 3.439071 3.914512 3.476293 2.184318 1.089322 13 H 2.180378 3.391935 3.942002 3.460862 2.136094 14 H 4.934423 4.232252 2.793157 2.161238 3.449432 15 O 4.582109 3.637695 2.627414 2.995128 4.160409 16 H 4.051071 2.709159 2.148620 3.456853 4.637058 17 H 4.876737 4.648672 3.468009 2.147302 2.706929 18 O 6.333917 5.700922 4.466399 3.933898 4.899444 19 S 5.007381 4.361540 3.246088 2.908657 3.888343 6 7 8 9 10 6 C 0.000000 7 H 4.925184 0.000000 8 H 2.181545 5.571407 0.000000 9 H 3.434691 3.722155 2.495416 0.000000 10 C 4.213780 1.083521 4.587759 2.656996 0.000000 11 C 3.691060 2.681143 5.312296 4.643619 2.889881 12 H 2.133663 4.923383 4.306784 5.004953 4.636582 13 H 1.090061 6.008674 2.462147 4.305057 5.302366 14 H 4.606276 2.100300 6.016228 4.937616 2.700452 15 O 4.802303 2.205402 5.486360 3.973038 2.114771 16 H 4.862887 1.808403 4.773579 2.459220 1.083392 17 H 4.051713 3.708035 5.936176 5.594543 3.969782 18 O 5.977072 3.744980 7.339098 6.312684 4.204084 19 S 4.800525 3.000623 5.982111 4.964518 3.134367 11 12 13 14 15 11 C 0.000000 12 H 2.659980 0.000000 13 H 4.588951 2.491794 0.000000 14 H 1.084148 3.707874 5.560483 0.000000 15 O 2.929714 4.804006 5.802567 2.862929 0.000000 16 H 3.959466 5.582177 5.925192 3.726554 2.534488 17 H 1.082156 2.453304 4.771568 1.794075 3.753640 18 O 2.983248 4.989661 6.817888 2.845804 2.601135 19 S 2.400001 4.220399 5.692764 2.538203 1.445847 16 17 18 19 16 H 0.000000 17 H 5.034809 0.000000 18 O 4.913543 3.082700 0.000000 19 S 3.830172 2.857757 1.424727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000155 0.258333 -0.621983 2 6 0 -2.133896 1.191710 -0.166202 3 6 0 -0.893746 0.823936 0.514096 4 6 0 -0.588539 -0.601099 0.664825 5 6 0 -1.561250 -1.558431 0.135273 6 6 0 -2.704554 -1.152582 -0.462673 7 1 0 0.850786 1.611602 1.531389 8 1 0 -3.930762 0.529467 -1.115563 9 1 0 -2.334868 2.257382 -0.282175 10 6 0 0.014625 1.780622 0.863343 11 6 0 0.611678 -1.031984 1.153490 12 1 0 -1.330366 -2.615538 0.261126 13 1 0 -3.435660 -1.866784 -0.841663 14 1 0 1.241205 -0.434159 1.802858 15 8 0 1.484613 1.194143 -0.539309 16 1 0 -0.102711 2.820461 0.582798 17 1 0 0.875906 -2.080709 1.191191 18 8 0 3.248495 -0.686942 -0.198513 19 16 0 1.989790 -0.158897 -0.606774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752799 0.6888589 0.5913480 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.669471513164 0.488179038483 -1.175377851423 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 -4.032479059715 2.252005777096 -0.314076584850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.688935268242 1.557013394751 0.971500323900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.112177904260 -1.135912544964 1.256336854183 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 -2.950335488712 -2.945007652184 0.255628601061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.110866855642 -2.178063966350 -0.874325581193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.607752596500 3.045486076335 2.893905490801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.428063827264 1.000548226555 -2.108108876093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.412260890810 4.265834044048 -0.533233793659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.027637336693 3.364887751526 1.631481506631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.155903441154 -1.950167425438 2.179779874910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.514028167848 -4.942650420683 0.493456304063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.492457110010 -3.527710006330 -1.590512888295 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 2.345537181816 -0.820442023676 3.406907554370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.805511960145 2.256602770152 -1.019146633113 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 H16 Shell 16 S 6 bf 43 - 43 -0.194095364625 5.329898706863 1.101328288681 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 H17 Shell 17 S 6 bf 44 - 44 1.655221791839 -3.931970516039 2.251024439846 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 O18 Shell 18 SP 6 bf 45 - 48 6.138765501452 -1.298133058930 -0.375135525930 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 S19 Shell 19 SPD 6 bf 49 - 57 3.760157873059 -0.300272375898 -1.146637006668 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 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 336.7929050924 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) = -0.396563318981E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=9.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.55D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.18D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.61D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.70D-09 Max=3.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17202 -1.10103 -1.08529 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52012 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44328 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40165 -0.38210 -0.34442 -0.31413 Alpha virt. eigenvalues -- -0.03734 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15545 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28304 0.29237 Alpha virt. eigenvalues -- 0.29781 0.30387 0.33471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17202 -1.10103 -1.08529 -1.01813 -0.99224 1 1 C 1S 0.00541 0.26490 -0.19102 0.35999 0.18907 2 1PX 0.00391 0.09315 -0.05766 0.03875 0.05107 3 1PY -0.00063 -0.01707 0.01506 -0.05814 0.13414 4 1PZ 0.00173 0.04893 -0.03106 0.02107 0.02682 5 2 C 1S 0.01000 0.29300 -0.18169 0.13250 0.38977 6 1PX 0.00617 0.03408 0.00071 -0.13860 0.02750 7 1PY -0.00400 -0.09452 0.06377 -0.09278 0.00609 8 1PZ 0.00231 0.01732 -0.00193 -0.07136 0.01462 9 3 C 1S 0.04080 0.36740 -0.14873 -0.29246 0.28575 10 1PX 0.01888 -0.00819 0.04881 -0.17051 -0.04760 11 1PY -0.01024 -0.05416 0.03404 -0.02782 0.20441 12 1PZ 0.00209 -0.02058 0.01737 -0.07694 -0.03577 13 4 C 1S 0.05988 0.36846 -0.16053 -0.27736 -0.31427 14 1PX 0.02732 -0.03497 0.04994 -0.15308 -0.04385 15 1PY 0.00686 0.04155 -0.00099 -0.06899 0.19258 16 1PZ -0.00125 -0.03202 0.02104 -0.06761 -0.00895 17 5 C 1S 0.01740 0.29419 -0.18774 0.15061 -0.37001 18 1PX 0.00907 -0.00774 0.02367 -0.16274 -0.04250 19 1PY 0.00753 0.10486 -0.05907 0.01398 -0.01300 20 1PZ 0.00298 -0.00517 0.01093 -0.08352 -0.02112 21 6 C 1S 0.00649 0.27049 -0.19599 0.37577 -0.15511 22 1PX 0.00447 0.07685 -0.04657 0.01525 -0.09517 23 1PY 0.00190 0.05986 -0.04032 0.06305 0.09959 24 1PZ 0.00197 0.03964 -0.02468 0.00810 -0.04954 25 7 H 1S 0.02762 0.07822 0.00215 -0.15328 0.09172 26 8 H 1S 0.00083 0.07529 -0.05773 0.13688 0.07589 27 9 H 1S 0.00279 0.09138 -0.05534 0.02984 0.17982 28 10 C 1S 0.03376 0.19725 -0.03259 -0.34647 0.30317 29 1PX 0.00668 -0.05109 0.04262 0.04578 -0.09106 30 1PY -0.02122 -0.07944 0.01452 0.09025 -0.02083 31 1PZ -0.00333 -0.02857 -0.00002 0.00622 -0.03901 32 11 C 1S 0.08281 0.17398 -0.05956 -0.30865 -0.30518 33 1PX 0.01401 -0.08886 0.03314 0.07437 0.10230 34 1PY 0.02487 0.04479 0.00077 -0.06496 0.01583 35 1PZ -0.02511 -0.03713 0.01144 0.02296 0.04247 36 12 H 1S 0.00674 0.09015 -0.05802 0.03856 -0.17020 37 13 H 1S 0.00111 0.07796 -0.06008 0.14494 -0.06330 38 14 H 1S 0.05106 0.06360 -0.01667 -0.13960 -0.09272 39 15 O 1S 0.41076 0.24914 0.55971 0.13092 0.02907 40 1PX 0.10537 -0.01043 0.04939 0.05955 -0.01640 41 1PY -0.21898 -0.07023 -0.16780 -0.04484 0.01356 42 1PZ 0.01105 0.01220 -0.01350 -0.04427 0.01424 43 16 H 1S 0.00773 0.06563 -0.01146 -0.12046 0.14157 44 17 H 1S 0.03032 0.05269 -0.02748 -0.10387 -0.13727 45 18 O 1S 0.47288 -0.30251 -0.47033 -0.02669 0.04539 46 1PX -0.23122 0.08858 0.12886 0.00899 -0.00312 47 1PY 0.12541 -0.03142 -0.02853 0.01123 0.00920 48 1PZ -0.06313 0.03606 0.04474 -0.00973 -0.00825 49 19 S 1S 0.62581 -0.02444 0.03940 0.03122 -0.00722 50 1PX 0.15451 -0.18684 -0.26342 0.01259 0.03539 51 1PY 0.12424 0.14276 0.31404 0.07969 0.01629 52 1PZ 0.11178 -0.01380 -0.05167 -0.04389 -0.01408 53 1D 0 -0.05727 0.00188 -0.01045 -0.01037 -0.00303 54 1D+1 0.02719 -0.01827 -0.02399 0.00315 0.00414 55 1D-1 -0.01010 0.00889 0.01425 0.00022 0.00182 56 1D+2 0.00086 -0.03358 -0.06905 -0.01591 0.00278 57 1D-2 -0.07844 0.00622 -0.00503 -0.00924 -0.00586 6 7 8 9 10 O O O O O Eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 1 1 C 1S -0.26089 0.30560 0.09701 0.15965 0.19390 2 1PX -0.03248 -0.12701 -0.05902 -0.05585 -0.07867 3 1PY -0.20753 -0.14267 -0.22815 0.06466 0.10516 4 1PZ -0.01730 -0.06846 -0.02938 -0.03001 -0.04336 5 2 C 1S -0.29498 -0.17830 -0.28084 -0.07914 -0.11212 6 1PX 0.14604 -0.15282 0.06918 -0.14648 -0.19672 7 1PY 0.05262 -0.02489 -0.18830 -0.05796 -0.06694 8 1PZ 0.07496 -0.08535 0.04044 -0.08065 -0.10625 9 3 C 1S 0.11351 -0.19675 0.22670 -0.13245 -0.16050 10 1PX 0.14087 0.18416 0.10114 0.08682 0.12899 11 1PY 0.13587 0.11545 -0.28346 -0.07657 -0.05669 12 1PZ 0.06392 0.08709 0.06329 0.03894 0.07180 13 4 C 1S -0.15106 -0.16850 0.20482 0.15497 0.13522 14 1PX -0.15096 0.23534 -0.02674 -0.05154 -0.10413 15 1PY 0.04421 -0.02541 0.31605 -0.09281 -0.11442 16 1PZ -0.06579 0.10999 -0.00370 -0.00103 -0.07504 17 5 C 1S 0.27067 -0.21003 -0.29354 0.04835 0.12872 18 1PX -0.17517 -0.12150 -0.02341 0.15535 0.19708 19 1PY -0.03415 -0.05262 0.20293 0.04513 0.03853 20 1PZ -0.08955 -0.06827 -0.00909 0.08888 0.09982 21 6 C 1S 0.30420 0.27001 0.10301 -0.13882 -0.19465 22 1PX 0.08809 -0.18378 -0.14500 0.00172 0.04922 23 1PY -0.16175 0.08392 0.17021 0.11109 0.12991 24 1PZ 0.04673 -0.09850 -0.07507 0.00309 0.02399 25 7 H 1S 0.15734 0.19043 -0.07566 0.11499 0.17287 26 8 H 1S -0.12572 0.19735 0.04877 0.11881 0.15781 27 9 H 1S -0.12192 -0.07054 -0.24882 -0.04842 -0.06236 28 10 C 1S 0.37407 0.26660 -0.15620 0.11396 0.21483 29 1PX -0.01952 0.09783 -0.02874 0.13657 0.11791 30 1PY -0.00318 0.04004 -0.18343 0.06200 0.09644 31 1PZ -0.00293 0.05386 0.00346 0.02240 0.09448 32 11 C 1S -0.33009 0.32085 -0.16946 -0.09963 -0.24003 33 1PX 0.03866 0.09360 -0.08138 -0.15774 -0.12389 34 1PY 0.00044 0.01289 0.15551 -0.00854 0.02552 35 1PZ 0.01271 0.05382 -0.03560 -0.01935 -0.11528 36 12 H 1S 0.11256 -0.08201 -0.25439 0.02165 0.06814 37 13 H 1S 0.15299 0.18097 0.05416 -0.10792 -0.16718 38 14 H 1S -0.12989 0.20940 -0.07723 -0.10781 -0.17902 39 15 O 1S 0.04676 -0.03989 -0.03612 0.42218 -0.29190 40 1PX -0.02878 -0.04491 0.00871 -0.08501 0.04890 41 1PY 0.03222 0.01885 -0.03417 0.25022 -0.15493 42 1PZ 0.02839 0.06408 -0.01982 0.03940 0.01391 43 16 H 1S 0.17049 0.13005 -0.17679 0.08043 0.13547 44 17 H 1S -0.14585 0.15480 -0.17928 -0.06706 -0.14997 45 18 O 1S 0.06154 -0.03863 0.00686 0.42103 -0.28740 46 1PX 0.00657 -0.01462 0.00410 0.19901 -0.15264 47 1PY 0.00778 -0.01121 0.00685 -0.06283 0.07208 48 1PZ -0.00915 0.02406 -0.01152 0.04740 -0.07303 49 19 S 1S -0.03291 0.01147 0.01003 -0.42205 0.30574 50 1PX 0.03966 -0.04095 0.00379 0.07004 -0.00621 51 1PY 0.01685 -0.04217 0.01432 0.03677 -0.00794 52 1PZ -0.01773 0.06320 -0.02120 0.00222 -0.04232 53 1D 0 -0.00338 0.01046 -0.00340 -0.00897 0.00048 54 1D+1 0.00440 -0.00606 0.00074 0.00584 -0.00157 55 1D-1 0.00349 0.00232 0.00031 0.00285 0.00557 56 1D+2 0.00467 0.00506 0.00157 0.00688 0.00327 57 1D-2 -0.00594 0.00781 -0.00380 -0.00867 0.00261 11 12 13 14 15 O O O O O Eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 1 1 C 1S -0.03917 -0.02250 0.19198 0.01155 -0.01516 2 1PX 0.32124 -0.00591 -0.14290 0.01303 -0.11608 3 1PY -0.03390 0.31716 0.03508 0.04693 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0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.82730 52 1PZ 0.00000 0.80712 53 1D 0 0.00000 0.00000 0.07450 54 1D+1 0.00000 0.00000 0.00000 0.05054 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.05001 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.09759 57 1D-2 0.00000 0.20998 Gross orbital populations: 1 1 1 C 1S 1.10570 2 1PX 1.06539 3 1PY 0.98609 4 1PZ 1.05823 5 2 C 1S 1.11051 6 1PX 0.96314 7 1PY 1.05594 8 1PZ 0.94797 9 3 C 1S 1.08719 10 1PX 0.99288 11 1PY 0.97498 12 1PZ 1.06884 13 4 C 1S 1.08915 14 1PX 0.90744 15 1PY 0.93143 16 1PZ 0.87960 17 5 C 1S 1.11353 18 1PX 1.01303 19 1PY 1.07621 20 1PZ 1.05055 21 6 C 1S 1.10834 22 1PX 0.99916 23 1PY 1.00339 24 1PZ 0.95055 25 7 H 1S 0.85062 26 8 H 1S 0.84618 27 9 H 1S 0.85592 28 10 C 1S 1.13555 29 1PX 0.97855 30 1PY 1.07061 31 1PZ 0.93228 32 11 C 1S 1.12765 33 1PX 1.08137 34 1PY 1.17114 35 1PZ 1.14725 36 12 H 1S 0.84022 37 13 H 1S 0.85841 38 14 H 1S 0.82375 39 15 O 1S 1.88279 40 1PX 1.61946 41 1PY 1.50497 42 1PZ 1.62437 43 16 H 1S 0.85159 44 17 H 1S 0.82446 45 18 O 1S 1.87414 46 1PX 1.50692 47 1PY 1.61315 48 1PZ 1.62957 49 19 S 1S 1.88487 50 1PX 0.80790 51 1PY 0.82730 52 1PZ 0.80712 53 1D 0 0.07450 54 1D+1 0.05054 55 1D-1 0.05001 56 1D+2 0.09759 57 1D-2 0.20998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215418 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.077563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.807624 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.253316 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061447 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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0.850620 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855921 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.116996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.527406 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823746 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851586 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824461 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.623784 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.809811 Mulliken charges: 1 1 C -0.215418 2 C -0.077563 3 C -0.123896 4 C 0.192376 5 C -0.253316 6 C -0.061447 7 H 0.149380 8 H 0.153821 9 H 0.144079 10 C -0.116996 11 C -0.527406 12 H 0.159782 13 H 0.141592 14 H 0.176254 15 O -0.631600 16 H 0.148414 17 H 0.175539 18 O -0.623784 19 S 1.190189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061597 2 C 0.066516 3 C -0.123896 4 C 0.192376 5 C -0.093535 6 C 0.080145 10 C 0.180798 11 C -0.175613 15 O -0.631600 18 O -0.623784 19 S 1.190189 APT charges: 1 1 C -0.215418 2 C -0.077563 3 C -0.123896 4 C 0.192376 5 C -0.253316 6 C -0.061447 7 H 0.149380 8 H 0.153821 9 H 0.144079 10 C -0.116996 11 C -0.527406 12 H 0.159782 13 H 0.141592 14 H 0.176254 15 O -0.631600 16 H 0.148414 17 H 0.175539 18 O -0.623784 19 S 1.190189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061597 2 C 0.066516 3 C -0.123896 4 C 0.192376 5 C -0.093535 6 C 0.080145 10 C 0.180798 11 C -0.175613 15 O -0.631600 18 O -0.623784 19 S 1.190189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6229 Y= 0.5471 Z= -0.4661 Tot= 2.7196 N-N= 3.367929050924D+02 E-N=-6.021001287564D+02 KE=-3.430471319895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172024 -0.903217 2 O -1.101031 -1.058200 3 O -1.085285 -0.915806 4 O -1.018127 -1.016770 5 O -0.992238 -1.003884 6 O -0.905460 -0.909452 7 O -0.847037 -0.858994 8 O -0.774403 -0.776829 9 O -0.745906 -0.654802 10 O -0.717002 -0.682923 11 O -0.636110 -0.621174 12 O -0.612981 -0.579387 13 O -0.593819 -0.610313 14 O -0.559882 -0.446456 15 O -0.544440 -0.409720 16 O -0.540987 -0.424553 17 O -0.531052 -0.525327 18 O -0.520115 -0.434430 19 O -0.511669 -0.531136 20 O -0.496324 -0.473506 21 O -0.482480 -0.447614 22 O -0.456574 -0.441903 23 O -0.443284 -0.329888 24 O -0.434912 -0.424621 25 O -0.429025 -0.290954 26 O -0.401646 -0.390194 27 O -0.382095 -0.368291 28 O -0.344416 -0.281280 29 O -0.314126 -0.340732 30 V -0.037344 -0.291330 31 V -0.013129 -0.169224 32 V 0.022472 -0.139704 33 V 0.031611 -0.253614 34 V 0.040101 -0.210898 35 V 0.089593 -0.212683 36 V 0.102240 -0.057831 37 V 0.138681 -0.215480 38 V 0.140471 -0.211738 39 V 0.155447 -0.226718 40 V 0.165669 -0.197491 41 V 0.181341 -0.212259 42 V 0.187720 -0.209055 43 V 0.191423 -0.216005 44 V 0.204387 -0.216636 45 V 0.207452 -0.237367 46 V 0.211119 -0.242774 47 V 0.213266 -0.240326 48 V 0.213748 -0.252939 49 V 0.220803 -0.224867 50 V 0.221583 -0.212011 51 V 0.223124 -0.223582 52 V 0.234528 -0.254553 53 V 0.283035 -0.061418 54 V 0.292370 -0.119730 55 V 0.297814 -0.094563 56 V 0.303872 -0.102336 57 V 0.334715 -0.036664 Total kinetic energy from orbitals=-3.430471319895D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.488 -15.055 106.263 21.657 -1.727 37.302 Calling FoFJK, ICntrl= 100147 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 -0.000003119 0.000023171 -0.000005677 2 6 0.000006936 -0.000022930 0.000004810 3 6 -0.000002946 0.000033718 -0.000007830 4 6 0.000039805 -0.000034081 0.000027681 5 6 0.000004049 0.000014518 -0.000000056 6 6 0.000005683 -0.000021223 0.000005059 7 1 0.000005825 0.000003560 0.000004504 8 1 -0.000001317 -0.000005595 0.000001721 9 1 -0.000001204 0.000005848 0.000006702 10 6 -0.002636318 0.001024679 0.002488045 11 6 -0.001067492 -0.000627457 0.001242968 12 1 0.000001134 -0.000000679 0.000007255 13 1 0.000000838 0.000004690 -0.000006539 14 1 0.000006164 -0.000004606 0.000008371 15 8 0.002621011 -0.001023151 -0.002503803 16 1 0.000007536 0.000000199 0.000003877 17 1 0.000005982 0.000009251 0.000007648 18 8 -0.000000314 0.000003562 0.000005019 19 16 0.001007746 0.000616527 -0.001289754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636318 RMS 0.000778221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004675390 RMS 0.001012929 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02537 0.00432 0.00605 0.00841 0.01060 Eigenvalues --- 0.01407 0.01760 0.01880 0.02219 0.02268 Eigenvalues --- 0.02338 0.02629 0.02812 0.03046 0.03155 Eigenvalues --- 0.03385 0.05918 0.07333 0.08011 0.08730 Eigenvalues --- 0.09338 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13289 0.14755 0.14905 0.16334 Eigenvalues --- 0.18002 0.21302 0.25427 0.26231 0.26411 Eigenvalues --- 0.26590 0.27266 0.27446 0.27677 0.28033 Eigenvalues --- 0.32049 0.39876 0.40530 0.43823 0.44714 Eigenvalues --- 0.49340 0.61208 0.64566 0.68598 0.71114 Eigenvalues --- 0.85111 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.70180 -0.32775 0.30105 -0.26112 0.24575 R14 A29 D35 R19 A27 1 0.16989 0.13303 0.12991 -0.12288 0.09268 RFO step: Lambda0=7.799492215D-04 Lambda=-2.16810854D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03191206 RMS(Int)= 0.00073467 Iteration 2 RMS(Cart)= 0.00098755 RMS(Int)= 0.00015156 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00015156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55591 -0.00008 0.00000 0.00340 0.00340 2.55931 R2 2.74072 -0.00019 0.00000 -0.00481 -0.00482 2.73589 R3 2.05552 0.00000 0.00000 -0.00017 -0.00017 2.05534 R4 2.76187 0.00010 0.00000 -0.00591 -0.00590 2.75597 R5 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06100 R6 2.76869 0.00075 0.00000 -0.01240 -0.01239 2.75630 R7 2.57888 0.00078 0.00000 0.01246 0.01246 2.59134 R8 2.76642 0.00006 0.00000 -0.00576 -0.00576 2.76066 R9 2.58069 -0.00028 0.00000 0.01278 0.01278 2.59347 R10 2.55595 -0.00012 0.00000 0.00349 0.00349 2.55944 R11 2.05852 0.00000 0.00000 -0.00017 -0.00017 2.05834 R12 2.05992 0.00000 0.00000 0.00022 0.00022 2.06014 R13 2.04756 0.00005 0.00000 0.00071 0.00088 2.04843 R14 4.16761 0.00071 0.00000 0.00086 0.00074 4.16835 R15 3.99634 0.00438 0.00000 -0.09518 -0.09515 3.90119 R16 2.04731 0.00000 0.00000 0.00095 0.00095 2.04826 R17 2.04874 0.00001 0.00000 0.00194 0.00194 2.05068 R18 2.04498 -0.00001 0.00000 0.00084 0.00084 2.04582 R19 2.73225 -0.00017 0.00000 0.01708 0.01708 2.74934 R20 2.69234 0.00000 0.00000 0.00678 0.00678 2.69913 A1 2.09878 -0.00001 0.00000 -0.00141 -0.00142 2.09736 A2 2.12804 0.00001 0.00000 -0.00091 -0.00091 2.12713 A3 2.05636 0.00000 0.00000 0.00232 0.00233 2.05869 A4 2.12547 0.00032 0.00000 -0.00181 -0.00181 2.12367 A5 2.11817 -0.00016 0.00000 -0.00102 -0.00103 2.11714 A6 2.03950 -0.00016 0.00000 0.00282 0.00282 2.04232 A7 2.05941 -0.00038 0.00000 0.00334 0.00333 2.06274 A8 2.10311 -0.00167 0.00000 -0.00036 -0.00040 2.10270 A9 2.11398 0.00211 0.00000 -0.00450 -0.00454 2.10943 A10 2.04927 -0.00011 0.00000 0.00179 0.00178 2.05105 A11 2.12560 0.00098 0.00000 -0.00355 -0.00358 2.12202 A12 2.10258 -0.00081 0.00000 0.00056 0.00053 2.10311 A13 2.12393 0.00023 0.00000 -0.00160 -0.00160 2.12233 A14 2.03979 -0.00011 0.00000 0.00251 0.00250 2.04229 A15 2.11932 -0.00012 0.00000 -0.00092 -0.00092 2.11839 A16 2.10919 -0.00004 0.00000 -0.00039 -0.00040 2.10879 A17 2.05161 0.00001 0.00000 0.00185 0.00185 2.05346 A18 2.12239 0.00002 0.00000 -0.00146 -0.00146 2.12093 A19 2.16772 -0.00020 0.00000 -0.00306 -0.00328 2.16444 A20 1.66948 0.00468 0.00000 0.00352 0.00346 1.67294 A21 2.13470 -0.00050 0.00000 -0.00422 -0.00436 2.13034 A22 1.97464 0.00065 0.00000 0.00372 0.00354 1.97819 A23 1.74133 -0.00299 0.00000 -0.01613 -0.01614 1.72519 A24 2.15396 0.00000 0.00000 -0.00758 -0.00821 2.14576 A25 2.13274 0.00001 0.00000 -0.00688 -0.00751 2.12523 A26 1.95168 -0.00001 0.00000 -0.00391 -0.00458 1.94710 A27 1.89797 0.00213 0.00000 -0.02966 -0.02928 1.86869 A28 2.13334 0.00288 0.00000 -0.00484 -0.00513 2.12821 A29 2.26810 -0.00001 0.00000 -0.02448 -0.02448 2.24361 D1 -0.01713 0.00020 0.00000 -0.00399 -0.00400 -0.02113 D2 3.13454 0.00002 0.00000 -0.00213 -0.00213 3.13241 D3 3.12557 0.00016 0.00000 -0.00291 -0.00291 3.12266 D4 -0.00594 -0.00002 0.00000 -0.00105 -0.00105 -0.00699 D5 -0.00547 0.00015 0.00000 0.00089 0.00089 -0.00458 D6 3.13625 -0.00006 0.00000 0.00167 0.00168 3.13793 D7 3.13506 0.00019 0.00000 -0.00015 -0.00015 3.13491 D8 -0.00641 -0.00003 0.00000 0.00064 0.00064 -0.00577 D9 0.02612 -0.00050 0.00000 0.00371 0.00373 0.02985 D10 3.04503 0.00014 0.00000 -0.01055 -0.01057 3.03447 D11 -3.12512 -0.00033 0.00000 0.00190 0.00192 -3.12320 D12 -0.10620 0.00031 0.00000 -0.01235 -0.01238 -0.11858 D13 -0.01322 0.00045 0.00000 -0.00036 -0.00037 -0.01358 D14 3.01397 0.00097 0.00000 -0.01230 -0.01229 3.00168 D15 -3.03133 0.00009 0.00000 0.01368 0.01368 -3.01765 D16 -0.00414 0.00061 0.00000 0.00175 0.00175 -0.00239 D17 2.92369 0.00038 0.00000 -0.04801 -0.04807 2.87563 D18 -1.92932 0.00156 0.00000 0.00679 0.00682 -1.92250 D19 -0.09095 0.00098 0.00000 -0.01156 -0.01158 -0.10253 D20 -0.34446 0.00085 0.00000 -0.06216 -0.06218 -0.40663 D21 1.08572 0.00203 0.00000 -0.00735 -0.00730 1.07842 D22 2.92408 0.00145 0.00000 -0.02570 -0.02569 2.89839 D23 -0.00826 -0.00012 0.00000 -0.00271 -0.00272 -0.01098 D24 -3.13103 0.00006 0.00000 -0.00154 -0.00154 -3.13257 D25 -3.03704 -0.00075 0.00000 0.00935 0.00936 -3.02768 D26 0.12338 -0.00058 0.00000 0.01052 0.01053 0.13391 D27 0.43368 -0.00029 0.00000 0.07466 0.07455 0.50823 D28 -3.05118 -0.00029 0.00000 0.00564 0.00573 -3.04545 D29 -2.82576 0.00030 0.00000 0.06244 0.06234 -2.76342 D30 -0.02743 0.00029 0.00000 -0.00659 -0.00648 -0.03391 D31 0.01817 -0.00019 0.00000 0.00253 0.00253 0.02070 D32 -3.12355 0.00004 0.00000 0.00171 0.00171 -3.12184 D33 3.14008 -0.00037 0.00000 0.00134 0.00134 3.14142 D34 -0.00164 -0.00014 0.00000 0.00052 0.00052 -0.00112 D35 -0.95248 -0.00043 0.00000 -0.05363 -0.05371 -1.00618 D36 -3.12015 -0.00049 0.00000 -0.04639 -0.04635 3.11669 D37 -1.36075 -0.00005 0.00000 0.04067 0.04028 -1.32047 D38 -1.85906 0.00006 0.00000 0.05377 0.05416 -1.80489 Item Value Threshold Converged? Maximum Force 0.004675 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.163047 0.001800 NO RMS Displacement 0.032090 0.001200 NO Predicted change in Energy= 2.921952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008443 0.260527 -0.609740 2 6 0 -2.132559 1.191345 -0.161848 3 6 0 -0.891566 0.816436 0.506204 4 6 0 -0.589118 -0.602986 0.651785 5 6 0 -1.564285 -1.557775 0.130641 6 6 0 -2.714725 -1.148722 -0.455497 7 1 0 0.852197 1.607678 1.531705 8 1 0 -3.942948 0.536666 -1.092867 9 1 0 -2.331161 2.257648 -0.276031 10 6 0 0.035597 1.770821 0.837753 11 6 0 0.626659 -1.034506 1.119941 12 1 0 -1.334306 -2.615575 0.251426 13 1 0 -3.449920 -1.862514 -0.827626 14 1 0 1.232700 -0.455796 1.809444 15 8 0 1.447178 1.183926 -0.549631 16 1 0 -0.072468 2.806712 0.537624 17 1 0 0.886773 -2.085049 1.146911 18 8 0 3.261940 -0.622212 -0.112232 19 16 0 1.989045 -0.166094 -0.572429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354327 0.000000 3 C 2.456733 1.458395 0.000000 4 C 2.861858 2.502765 1.458571 0.000000 5 C 2.437207 2.822436 2.496092 1.460877 0.000000 6 C 1.447772 2.429211 2.847916 2.458069 1.354398 7 H 4.615750 3.456910 2.172194 2.781849 4.221665 8 H 1.087641 2.138436 3.456332 3.948517 3.397306 9 H 2.135080 1.090633 2.182067 3.475454 3.912918 10 C 3.693563 2.456806 1.371279 2.461669 3.760210 11 C 4.228815 3.769706 2.471370 1.372405 2.460236 12 H 3.437485 3.911604 3.469817 2.183141 1.089229 13 H 2.179376 3.391867 3.937138 3.458216 2.136999 14 H 4.934862 4.233679 2.798127 2.163530 3.443234 15 O 4.550696 3.600687 2.592211 2.963605 4.128995 16 H 4.052092 2.709732 2.152465 3.450507 4.630324 17 H 4.874449 4.643703 3.462890 2.149399 2.705274 18 O 6.351728 5.691403 4.438894 3.926161 4.922063 19 S 5.015804 4.358766 3.229046 2.887300 3.880366 6 7 8 9 10 6 C 0.000000 7 H 4.926423 0.000000 8 H 2.180666 5.570356 0.000000 9 H 3.432592 3.718083 2.495367 0.000000 10 C 4.214321 1.083984 4.591214 2.660650 0.000000 11 C 3.695930 2.683571 5.314735 4.640659 2.880772 12 H 2.134702 4.925015 4.306826 5.002022 4.632589 13 H 1.090180 6.009733 2.463634 4.304836 5.303154 14 H 4.603506 2.116565 6.016288 4.940961 2.708333 15 O 4.771954 2.205794 5.455960 3.937458 2.064422 16 H 4.859349 1.811322 4.774120 2.462763 1.083894 17 H 4.051568 3.712882 5.934323 5.589175 3.960784 18 O 6.009622 3.671757 7.363087 6.293107 4.127756 19 S 4.806733 2.977595 5.996104 4.962515 3.091313 11 12 13 14 15 11 C 0.000000 12 H 2.664485 0.000000 13 H 4.593160 2.491441 0.000000 14 H 1.085175 3.698862 5.555171 0.000000 15 O 2.895197 4.776458 5.774050 2.880959 0.000000 16 H 3.947509 5.574526 5.922226 3.736971 2.474849 17 H 1.082601 2.452864 4.770244 1.792506 3.725386 18 O 2.938187 5.023069 6.862886 2.799705 2.597463 19 S 2.339734 4.209912 5.703097 2.515812 1.454887 16 17 18 19 16 H 0.000000 17 H 5.022021 0.000000 18 O 4.826811 3.060514 0.000000 19 S 3.784129 2.802414 1.428316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012156 0.278712 -0.585255 2 6 0 -2.127686 1.200397 -0.135354 3 6 0 -0.881864 0.812291 0.515965 4 6 0 -0.584422 -0.610046 0.642119 5 6 0 -1.569001 -1.554412 0.119683 6 6 0 -2.723311 -1.133514 -0.450236 7 1 0 0.875508 1.583879 1.533178 8 1 0 -3.950127 0.564559 -1.055855 9 1 0 -2.322577 2.268819 -0.235226 10 6 0 0.052839 1.758664 0.849300 11 6 0 0.633955 -1.052329 1.093162 12 1 0 -1.342631 -2.614546 0.225944 13 1 0 -3.465370 -1.839690 -0.823272 14 1 0 1.249390 -0.484338 1.783256 15 8 0 1.447976 1.181684 -0.558722 16 1 0 -0.053495 2.798434 0.562252 17 1 0 0.889564 -2.104251 1.105402 18 8 0 3.258775 -0.637397 -0.160270 19 16 0 1.983475 -0.170358 -0.602503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0218669 0.6912398 0.5922007 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4761273728 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exoTS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004050 -0.002119 0.000867 Ang= -0.53 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) = -0.374280311951E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088871 -0.000369093 -0.000035871 2 6 0.000299999 0.000067759 0.000243990 3 6 -0.000794698 -0.000987753 -0.000311608 4 6 -0.001063349 0.000537011 -0.000524078 5 6 0.000298453 0.000097760 0.000264596 6 6 -0.000238030 0.000276524 -0.000113826 7 1 -0.000073294 -0.000012530 0.000145848 8 1 0.000002007 -0.000000304 -0.000006754 9 1 0.000000759 -0.000001893 -0.000003295 10 6 0.001316387 0.000352047 -0.000542785 11 6 0.001325950 -0.000011094 -0.000206263 12 1 0.000004458 -0.000000804 -0.000009190 13 1 0.000005835 0.000002753 -0.000008075 14 1 -0.000080676 -0.000015108 0.000208332 15 8 -0.000750385 0.001125543 0.000632821 16 1 -0.000054070 0.000068748 0.000032359 17 1 -0.000023152 -0.000076357 0.000072564 18 8 0.000082660 -0.000064977 0.000118835 19 16 -0.000169983 -0.000988231 0.000042401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325950 RMS 0.000445739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298566 RMS 0.000350772 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03639 0.00521 0.00665 0.00841 0.01061 Eigenvalues --- 0.01420 0.01760 0.01890 0.02219 0.02269 Eigenvalues --- 0.02344 0.02649 0.02812 0.03046 0.03166 Eigenvalues --- 0.03390 0.05918 0.07334 0.08021 0.08726 Eigenvalues --- 0.09338 0.10349 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13294 0.14755 0.14905 0.16331 Eigenvalues --- 0.17995 0.21304 0.25423 0.26231 0.26411 Eigenvalues --- 0.26589 0.27263 0.27446 0.27675 0.28033 Eigenvalues --- 0.31958 0.39876 0.40527 0.43792 0.44715 Eigenvalues --- 0.49340 0.61186 0.64566 0.68594 0.71109 Eigenvalues --- 0.85107 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69359 -0.32691 0.29751 -0.26442 0.24610 R14 A29 R19 D35 R9 1 0.15625 0.14201 -0.13781 0.12093 -0.10446 RFO step: Lambda0=6.987299339D-05 Lambda=-3.42288213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928587 RMS(Int)= 0.00007253 Iteration 2 RMS(Cart)= 0.00010861 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55931 0.00022 0.00000 -0.00038 -0.00038 2.55893 R2 2.73589 -0.00018 0.00000 0.00056 0.00056 2.73646 R3 2.05534 0.00000 0.00000 0.00006 0.00006 2.05540 R4 2.75597 -0.00027 0.00000 0.00073 0.00073 2.75670 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75630 -0.00059 0.00000 0.00191 0.00191 2.75821 R7 2.59134 0.00068 0.00000 -0.00174 -0.00174 2.58960 R8 2.76066 -0.00025 0.00000 0.00061 0.00061 2.76126 R9 2.59347 0.00114 0.00000 -0.00147 -0.00147 2.59200 R10 2.55944 0.00025 0.00000 -0.00037 -0.00037 2.55907 R11 2.05834 0.00000 0.00000 0.00006 0.00006 2.05840 R12 2.06014 0.00000 0.00000 -0.00004 -0.00004 2.06010 R13 2.04843 -0.00005 0.00000 -0.00019 -0.00017 2.04826 R14 4.16835 -0.00001 0.00000 0.00354 0.00352 4.17187 R15 3.90119 -0.00107 0.00000 0.02914 0.02915 3.93034 R16 2.04826 0.00006 0.00000 -0.00024 -0.00024 2.04802 R17 2.05068 0.00008 0.00000 -0.00027 -0.00027 2.05041 R18 2.04582 0.00007 0.00000 -0.00005 -0.00005 2.04577 R19 2.74934 0.00094 0.00000 -0.00228 -0.00228 2.74706 R20 2.69913 0.00013 0.00000 -0.00103 -0.00103 2.69809 A1 2.09736 -0.00005 0.00000 0.00027 0.00027 2.09763 A2 2.12713 0.00003 0.00000 0.00005 0.00005 2.12719 A3 2.05869 0.00002 0.00000 -0.00033 -0.00033 2.05837 A4 2.12367 -0.00013 0.00000 0.00026 0.00026 2.12392 A5 2.11714 0.00006 0.00000 0.00012 0.00012 2.11726 A6 2.04232 0.00007 0.00000 -0.00038 -0.00038 2.04194 A7 2.06274 0.00023 0.00000 -0.00058 -0.00058 2.06216 A8 2.10270 0.00067 0.00000 0.00036 0.00035 2.10306 A9 2.10943 -0.00090 0.00000 0.00080 0.00080 2.11023 A10 2.05105 0.00006 0.00000 -0.00014 -0.00014 2.05091 A11 2.12202 -0.00035 0.00000 0.00066 0.00066 2.12268 A12 2.10311 0.00028 0.00000 -0.00012 -0.00013 2.10298 A13 2.12233 -0.00007 0.00000 0.00021 0.00021 2.12254 A14 2.04229 0.00004 0.00000 -0.00029 -0.00029 2.04200 A15 2.11839 0.00004 0.00000 0.00008 0.00008 2.11848 A16 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A17 2.05346 0.00002 0.00000 -0.00020 -0.00020 2.05326 A18 2.12093 0.00002 0.00000 0.00020 0.00020 2.12113 A19 2.16444 -0.00011 0.00000 -0.00012 -0.00012 2.16432 A20 1.67294 -0.00130 0.00000 0.00051 0.00050 1.67344 A21 2.13034 0.00031 0.00000 0.00109 0.00108 2.13142 A22 1.97819 -0.00018 0.00000 0.00000 0.00000 1.97818 A23 1.72519 0.00080 0.00000 0.00427 0.00427 1.72946 A24 2.14576 -0.00008 0.00000 0.00110 0.00108 2.14684 A25 2.12523 -0.00001 0.00000 0.00143 0.00141 2.12664 A26 1.94710 0.00001 0.00000 0.00108 0.00106 1.94816 A27 1.86869 -0.00056 0.00000 0.00918 0.00922 1.87791 A28 2.12821 -0.00086 0.00000 0.00005 0.00003 2.12824 A29 2.24361 0.00002 0.00000 0.00391 0.00391 2.24753 D1 -0.02113 -0.00004 0.00000 0.00081 0.00081 -0.02032 D2 3.13241 -0.00002 0.00000 0.00051 0.00051 3.13292 D3 3.12266 -0.00002 0.00000 0.00056 0.00056 3.12322 D4 -0.00699 0.00000 0.00000 0.00027 0.00027 -0.00673 D5 -0.00458 -0.00003 0.00000 -0.00027 -0.00027 -0.00485 D6 3.13793 0.00002 0.00000 -0.00040 -0.00040 3.13753 D7 3.13491 -0.00004 0.00000 -0.00004 -0.00004 3.13487 D8 -0.00577 0.00000 0.00000 -0.00016 -0.00016 -0.00593 D9 0.02985 0.00011 0.00000 -0.00041 -0.00041 0.02943 D10 3.03447 -0.00007 0.00000 0.00442 0.00442 3.03888 D11 -3.12320 0.00008 0.00000 -0.00013 -0.00013 -3.12333 D12 -0.11858 -0.00010 0.00000 0.00471 0.00470 -0.11388 D13 -0.01358 -0.00010 0.00000 -0.00049 -0.00049 -0.01408 D14 3.00168 -0.00015 0.00000 0.00304 0.00304 3.00472 D15 -3.01765 -0.00004 0.00000 -0.00531 -0.00531 -3.02296 D16 -0.00239 -0.00010 0.00000 -0.00177 -0.00177 -0.00416 D17 2.87563 -0.00011 0.00000 0.00898 0.00897 2.88460 D18 -1.92250 -0.00038 0.00000 -0.00455 -0.00455 -1.92705 D19 -0.10253 -0.00020 0.00000 0.00124 0.00124 -0.10129 D20 -0.40663 -0.00020 0.00000 0.01383 0.01383 -0.39281 D21 1.07842 -0.00047 0.00000 0.00030 0.00031 1.07873 D22 2.89839 -0.00030 0.00000 0.00610 0.00610 2.90449 D23 -0.01098 0.00003 0.00000 0.00104 0.00104 -0.00994 D24 -3.13257 -0.00001 0.00000 0.00057 0.00057 -3.13200 D25 -3.02768 0.00013 0.00000 -0.00252 -0.00252 -3.03019 D26 0.13391 0.00009 0.00000 -0.00299 -0.00298 0.13093 D27 0.50823 0.00022 0.00000 -0.01404 -0.01405 0.49418 D28 -3.04545 -0.00003 0.00000 -0.00286 -0.00285 -3.04830 D29 -2.76342 0.00014 0.00000 -0.01040 -0.01040 -2.77382 D30 -0.03391 -0.00011 0.00000 0.00079 0.00079 -0.03312 D31 0.02070 0.00003 0.00000 -0.00067 -0.00067 0.02003 D32 -3.12184 -0.00002 0.00000 -0.00055 -0.00055 -3.12239 D33 3.14142 0.00007 0.00000 -0.00019 -0.00019 3.14124 D34 -0.00112 0.00002 0.00000 -0.00006 -0.00006 -0.00118 D35 -1.00618 0.00053 0.00000 0.02171 0.02171 -0.98447 D36 3.11669 0.00035 0.00000 0.01948 0.01948 3.13617 D37 -1.32047 0.00012 0.00000 -0.01201 -0.01206 -1.33253 D38 -1.80489 0.00006 0.00000 -0.01717 -0.01712 -1.82201 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.045535 0.001800 NO RMS Displacement 0.009278 0.001200 NO Predicted change in Energy= 1.787017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007067 0.259333 -0.612453 2 6 0 -2.133494 1.191377 -0.163206 3 6 0 -0.892539 0.818665 0.506991 4 6 0 -0.588510 -0.601381 0.653315 5 6 0 -1.562486 -1.557389 0.131283 6 6 0 -2.712099 -1.149836 -0.457070 7 1 0 0.849578 1.608955 1.533931 8 1 0 -3.941051 0.533966 -1.097514 9 1 0 -2.333365 2.257401 -0.277830 10 6 0 0.029716 1.774382 0.844519 11 6 0 0.624844 -1.032022 1.126271 12 1 0 -1.331617 -2.614906 0.253117 13 1 0 -3.446018 -1.864368 -0.830231 14 1 0 1.233941 -0.448641 1.808886 15 8 0 1.462130 1.188398 -0.544931 16 1 0 -0.080745 2.811386 0.549615 17 1 0 0.886032 -2.082176 1.156646 18 8 0 3.255340 -0.646308 -0.133194 19 16 0 1.988004 -0.166304 -0.582612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354126 0.000000 3 C 2.457079 1.458783 0.000000 4 C 2.862240 2.503530 1.459581 0.000000 5 C 2.437301 2.822851 2.497122 1.461198 0.000000 6 C 1.448070 2.429489 2.848721 2.458330 1.354204 7 H 4.615426 3.457364 2.171206 2.780138 4.220333 8 H 1.087673 2.138312 3.456720 3.948916 3.397245 9 H 2.134976 1.090639 2.182174 3.476231 3.913343 10 C 3.693263 2.456600 1.370356 2.462319 3.760919 11 C 4.228657 3.770237 2.472044 1.371630 2.459762 12 H 3.437673 3.912048 3.470829 2.183265 1.089259 13 H 2.179497 3.391934 3.937903 3.458525 2.136922 14 H 4.934599 4.233017 2.796948 2.163332 3.444370 15 O 4.565243 3.615831 2.605323 2.973925 4.140642 16 H 4.052991 2.710410 2.152153 3.451892 4.632143 17 H 4.875305 4.644965 3.464138 2.149505 2.705922 18 O 6.345678 5.693639 4.445322 3.923749 4.910343 19 S 5.013262 4.359581 3.233408 2.890542 3.879529 6 7 8 9 10 6 C 0.000000 7 H 4.925500 0.000000 8 H 2.180752 5.570478 0.000000 9 H 3.432904 3.719420 2.495348 0.000000 10 C 4.214586 1.083895 4.590982 2.660287 0.000000 11 C 3.695408 2.681688 5.314596 4.641423 2.882614 12 H 2.134602 4.923321 4.306825 5.002477 4.633447 13 H 1.090157 6.008775 2.463433 4.304895 5.303396 14 H 4.604070 2.111170 6.016080 4.939911 2.705918 15 O 4.785316 2.207658 5.470648 3.952201 2.079846 16 H 4.860938 1.811137 4.775106 2.462897 1.083765 17 H 4.052146 3.710542 5.935163 5.590543 3.962795 18 O 5.997397 3.695025 7.356018 6.299689 4.149737 19 S 4.803547 2.987861 5.992428 4.964018 3.104490 11 12 13 14 15 11 C 0.000000 12 H 2.663768 0.000000 13 H 4.592670 2.491514 0.000000 14 H 1.085033 3.700704 5.556189 0.000000 15 O 2.902452 4.786128 5.787114 2.876182 0.000000 16 H 3.949958 5.576489 5.923825 3.733890 2.492505 17 H 1.082574 2.453188 4.770931 1.793013 3.731476 18 O 2.941860 5.006475 6.846732 2.810125 2.598323 19 S 2.351160 4.208797 5.698537 2.523408 1.453679 16 17 18 19 16 H 0.000000 17 H 5.024947 0.000000 18 O 4.852972 3.055982 0.000000 19 S 3.798460 2.812459 1.427768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010156 0.270249 -0.594212 2 6 0 -2.130912 1.196798 -0.144663 3 6 0 -0.885980 0.816097 0.513562 4 6 0 -0.584490 -0.605736 0.647243 5 6 0 -1.564735 -1.555465 0.125483 6 6 0 -2.717632 -1.140751 -0.451326 7 1 0 0.865698 1.594501 1.533289 8 1 0 -3.947004 0.550754 -1.070306 9 1 0 -2.328913 2.264128 -0.250006 10 6 0 0.041178 1.767016 0.851210 11 6 0 0.631233 -1.042851 1.108019 12 1 0 -1.335661 -2.614417 0.237868 13 1 0 -3.456110 -1.850699 -0.824240 14 1 0 1.246851 -0.466005 1.790339 15 8 0 1.461768 1.187663 -0.553080 16 1 0 -0.068825 2.806424 0.564721 17 1 0 0.889966 -2.093846 1.128779 18 8 0 3.253304 -0.654471 -0.168085 19 16 0 1.983900 -0.168033 -0.604563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090867 0.6908970 0.5919718 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2914397354 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exoTS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001713 0.000516 -0.000375 Ang= 0.21 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) = -0.372813107816E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010183 0.000046980 0.000004821 2 6 -0.000042467 -0.000006137 -0.000034550 3 6 0.000129781 0.000134731 0.000020175 4 6 0.000087988 -0.000067040 0.000052866 5 6 -0.000034089 -0.000011606 -0.000032528 6 6 0.000026841 -0.000033117 0.000013474 7 1 0.000032864 -0.000003917 -0.000035456 8 1 -0.000000476 -0.000000335 -0.000000142 9 1 0.000000818 0.000001359 -0.000000439 10 6 -0.000235241 -0.000022145 0.000140045 11 6 -0.000188462 -0.000020143 0.000048190 12 1 0.000000658 -0.000000384 0.000000212 13 1 -0.000001781 -0.000000659 0.000000246 14 1 0.000030943 0.000009444 -0.000043975 15 8 0.000104613 -0.000146126 -0.000131349 16 1 0.000006896 -0.000012444 -0.000006987 17 1 0.000004950 -0.000000075 0.000002441 18 8 0.000032245 0.000007837 -0.000045821 19 16 0.000033736 0.000123776 0.000048776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235241 RMS 0.000066366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267592 RMS 0.000068270 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04302 0.00548 0.00754 0.00844 0.01061 Eigenvalues --- 0.01420 0.01758 0.01888 0.02221 0.02269 Eigenvalues --- 0.02347 0.02647 0.02812 0.03050 0.03216 Eigenvalues --- 0.03387 0.05958 0.07336 0.08035 0.08728 Eigenvalues --- 0.09339 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13320 0.14755 0.14906 0.16334 Eigenvalues --- 0.18014 0.21304 0.25427 0.26231 0.26412 Eigenvalues --- 0.26590 0.27265 0.27447 0.27681 0.28033 Eigenvalues --- 0.32094 0.39876 0.40529 0.43818 0.44715 Eigenvalues --- 0.49341 0.61198 0.64566 0.68595 0.71111 Eigenvalues --- 0.85096 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69322 -0.32269 0.29545 -0.26094 0.24150 R14 A29 R19 D35 R9 1 0.14738 0.14274 -0.14195 0.12449 -0.10790 RFO step: Lambda0=1.864092799D-06 Lambda=-1.20136807D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149531 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 -0.00003 0.00000 0.00009 0.00009 2.55901 R2 2.73646 0.00001 0.00000 -0.00013 -0.00013 2.73633 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75670 0.00005 0.00000 -0.00013 -0.00013 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75821 0.00009 0.00000 -0.00037 -0.00037 2.75784 R7 2.58960 -0.00006 0.00000 0.00034 0.00034 2.58993 R8 2.76126 0.00003 0.00000 -0.00017 -0.00017 2.76110 R9 2.59200 -0.00013 0.00000 0.00039 0.00039 2.59240 R10 2.55907 -0.00003 0.00000 0.00010 0.00010 2.55917 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.04826 0.00004 0.00000 0.00004 0.00004 2.04831 R14 4.17187 -0.00002 0.00000 -0.00076 -0.00077 4.17110 R15 3.93034 0.00021 0.00000 -0.00437 -0.00437 3.92597 R16 2.04802 -0.00001 0.00000 0.00003 0.00003 2.04805 R17 2.05041 -0.00001 0.00000 0.00007 0.00007 2.05048 R18 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 R19 2.74706 -0.00010 0.00000 0.00047 0.00047 2.74753 R20 2.69809 0.00001 0.00000 0.00018 0.00018 2.69827 A1 2.09763 0.00001 0.00000 -0.00004 -0.00004 2.09759 A2 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A3 2.05837 0.00000 0.00000 0.00006 0.00006 2.05843 A4 2.12392 0.00003 0.00000 -0.00006 -0.00006 2.12387 A5 2.11726 -0.00002 0.00000 -0.00002 -0.00002 2.11724 A6 2.04194 -0.00002 0.00000 0.00008 0.00008 2.04202 A7 2.06216 -0.00005 0.00000 0.00009 0.00009 2.06225 A8 2.10306 -0.00016 0.00000 -0.00007 -0.00007 2.10299 A9 2.11023 0.00022 0.00000 -0.00007 -0.00007 2.11016 A10 2.05091 0.00000 0.00000 0.00006 0.00006 2.05097 A11 2.12268 0.00007 0.00000 -0.00015 -0.00015 2.12253 A12 2.10298 -0.00006 0.00000 0.00004 0.00004 2.10302 A13 2.12254 0.00002 0.00000 -0.00005 -0.00005 2.12249 A14 2.04200 -0.00001 0.00000 0.00007 0.00007 2.04207 A15 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05326 0.00000 0.00000 0.00004 0.00004 2.05331 A18 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 A19 2.16432 0.00004 0.00000 0.00005 0.00005 2.16437 A20 1.67344 0.00027 0.00000 -0.00039 -0.00039 1.67306 A21 2.13142 -0.00009 0.00000 -0.00021 -0.00021 2.13121 A22 1.97818 0.00005 0.00000 0.00005 0.00005 1.97823 A23 1.72946 -0.00015 0.00000 -0.00042 -0.00042 1.72904 A24 2.14684 0.00002 0.00000 -0.00019 -0.00019 2.14665 A25 2.12664 0.00000 0.00000 -0.00027 -0.00027 2.12637 A26 1.94816 -0.00001 0.00000 -0.00018 -0.00018 1.94798 A27 1.87791 0.00011 0.00000 -0.00170 -0.00170 1.87622 A28 2.12824 0.00019 0.00000 -0.00001 -0.00001 2.12823 A29 2.24753 -0.00001 0.00000 -0.00055 -0.00055 2.24698 D1 -0.02032 0.00001 0.00000 -0.00012 -0.00012 -0.02044 D2 3.13292 0.00001 0.00000 -0.00012 -0.00012 3.13279 D3 3.12322 0.00000 0.00000 -0.00004 -0.00004 3.12318 D4 -0.00673 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D6 3.13753 0.00000 0.00000 0.00005 0.00005 3.13759 D7 3.13487 0.00001 0.00000 -0.00007 -0.00007 3.13480 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 0.02943 -0.00002 0.00000 0.00013 0.00013 0.02956 D10 3.03888 0.00003 0.00000 -0.00032 -0.00032 3.03856 D11 -3.12333 -0.00002 0.00000 0.00013 0.00013 -3.12319 D12 -0.11388 0.00003 0.00000 -0.00031 -0.00031 -0.11419 D13 -0.01408 0.00001 0.00000 -0.00002 -0.00002 -0.01410 D14 3.00472 0.00002 0.00000 -0.00047 -0.00047 3.00425 D15 -3.02296 0.00000 0.00000 0.00043 0.00043 -3.02253 D16 -0.00416 0.00001 0.00000 -0.00002 -0.00002 -0.00419 D17 2.88460 0.00002 0.00000 -0.00105 -0.00105 2.88355 D18 -1.92705 0.00006 0.00000 0.00061 0.00061 -1.92644 D19 -0.10129 0.00003 0.00000 -0.00021 -0.00021 -0.10150 D20 -0.39281 0.00004 0.00000 -0.00150 -0.00150 -0.39430 D21 1.07873 0.00009 0.00000 0.00016 0.00016 1.07889 D22 2.90449 0.00006 0.00000 -0.00066 -0.00066 2.90383 D23 -0.00994 0.00000 0.00000 -0.00009 -0.00009 -0.01003 D24 -3.13200 0.00000 0.00000 -0.00009 -0.00009 -3.13210 D25 -3.03019 -0.00002 0.00000 0.00037 0.00037 -3.02983 D26 0.13093 -0.00002 0.00000 0.00037 0.00037 0.13130 D27 0.49418 -0.00005 0.00000 0.00207 0.00207 0.49625 D28 -3.04830 -0.00001 0.00000 0.00001 0.00001 -3.04829 D29 -2.77382 -0.00004 0.00000 0.00160 0.00160 -2.77222 D30 -0.03312 0.00001 0.00000 -0.00046 -0.00046 -0.03357 D31 0.02003 -0.00001 0.00000 0.00011 0.00011 0.02013 D32 -3.12239 0.00000 0.00000 0.00005 0.00005 -3.12234 D33 3.14124 -0.00001 0.00000 0.00011 0.00011 3.14134 D34 -0.00118 0.00000 0.00000 0.00005 0.00005 -0.00113 D35 -0.98447 -0.00016 0.00000 -0.00403 -0.00403 -0.98850 D36 3.13617 -0.00010 0.00000 -0.00362 -0.00362 3.13255 D37 -1.33253 -0.00006 0.00000 0.00033 0.00033 -1.33220 D38 -1.82201 -0.00005 0.00000 0.00127 0.00127 -1.82075 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008177 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy= 3.314031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007318 0.259535 -0.612108 2 6 0 -2.133308 1.191373 -0.163147 3 6 0 -0.892389 0.818267 0.506745 4 6 0 -0.588701 -0.601661 0.652994 5 6 0 -1.562910 -1.557455 0.131251 6 6 0 -2.712657 -1.149635 -0.456772 7 1 0 0.850034 1.608594 1.533584 8 1 0 -3.941341 0.534439 -1.096931 9 1 0 -2.332880 2.257445 -0.277840 10 6 0 0.030535 1.773812 0.843657 11 6 0 0.625093 -1.032467 1.125276 12 1 0 -1.332231 -2.615024 0.252956 13 1 0 -3.446823 -1.864041 -0.829701 14 1 0 1.233749 -0.449711 1.808876 15 8 0 1.459641 1.187509 -0.545607 16 1 0 -0.079645 2.810685 0.548130 17 1 0 0.885897 -2.082740 1.155521 18 8 0 3.257443 -0.641981 -0.130860 19 16 0 1.988402 -0.166413 -0.580492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458712 0.000000 4 C 2.862141 2.503371 1.459387 0.000000 5 C 2.437283 2.822779 2.496929 1.461110 0.000000 6 C 1.448003 2.429440 2.848575 2.458261 1.354255 7 H 4.615530 3.457354 2.171417 2.780400 4.220510 8 H 1.087670 2.138340 3.456652 3.948817 3.397261 9 H 2.135005 1.090639 2.182159 3.476075 3.913269 10 C 3.693350 2.456645 1.370534 2.462250 3.760842 11 C 4.228733 3.770183 2.471953 1.371839 2.459890 12 H 3.437635 3.911971 3.470642 2.183231 1.089255 13 H 2.179469 3.391928 3.937766 3.458447 2.136949 14 H 4.934658 4.233097 2.797102 2.163441 3.444246 15 O 4.562815 3.613250 2.603043 2.972117 4.138693 16 H 4.052874 2.710280 2.152207 3.451701 4.631901 17 H 4.875232 4.644814 3.463965 2.149551 2.705866 18 O 6.347563 5.694069 4.445219 3.925414 4.913512 19 S 5.013945 4.359616 3.232744 2.890049 3.879870 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180728 5.570520 0.000000 9 H 3.432848 3.719302 2.495357 0.000000 10 C 4.214589 1.083917 4.591048 2.660335 0.000000 11 C 3.695563 2.681887 5.314671 4.641322 2.882363 12 H 2.134632 4.923539 4.306828 5.002399 4.633350 13 H 1.090162 6.008935 2.463467 4.304889 5.303407 14 H 4.604040 2.111787 6.016131 4.940033 2.706184 15 O 4.783117 2.207253 5.468187 3.949643 2.077534 16 H 4.860732 1.811200 4.774957 2.462797 1.083781 17 H 4.052131 3.710817 5.935099 5.590372 3.962562 18 O 6.000502 3.692029 7.357971 6.299205 4.147128 19 S 4.804371 2.985941 5.993309 4.963886 3.102566 11 12 13 14 15 11 C 0.000000 12 H 2.663934 0.000000 13 H 4.592816 2.491510 0.000000 14 H 1.085070 3.700503 5.556094 0.000000 15 O 2.901141 4.784507 5.784986 2.876649 0.000000 16 H 3.949629 5.576236 5.923628 3.734256 2.490052 17 H 1.082592 2.453170 4.770891 1.792946 3.730623 18 O 2.942723 5.010520 6.850474 2.809783 2.598296 19 S 2.349107 4.209148 5.699624 2.521674 1.453929 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 O 4.849544 3.058560 0.000000 19 S 3.796539 2.810972 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010574 0.271603 -0.592988 2 6 0 -2.130437 1.197385 -0.143467 3 6 0 -0.885427 0.815483 0.513755 4 6 0 -0.584680 -0.606410 0.646358 5 6 0 -1.565646 -1.555287 0.124650 6 6 0 -2.718753 -1.139578 -0.451143 7 1 0 0.867177 1.592726 1.533229 8 1 0 -3.947543 0.552975 -1.068324 9 1 0 -2.327840 2.264892 -0.248136 10 6 0 0.042820 1.765726 0.851040 11 6 0 0.631507 -1.044361 1.105736 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 1.247122 -0.468773 1.789178 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 8 0 3.255128 -0.651268 -0.167729 19 16 0 1.984000 -0.168582 -0.603672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113330 0.6908229 0.5919174 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132832296 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exoTS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 -0.000068 0.000052 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777746333E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000086 -0.000000584 -0.000000243 2 6 0.000000255 0.000000884 0.000000124 3 6 0.000000211 -0.000000576 0.000000475 4 6 -0.000005141 0.000000949 -0.000002575 5 6 0.000000991 0.000000092 0.000000104 6 6 -0.000000660 0.000000371 -0.000000376 7 1 -0.000000371 0.000000622 -0.000000756 8 1 -0.000000036 -0.000000012 -0.000000028 9 1 -0.000000048 -0.000000004 0.000000140 10 6 0.000000542 -0.000000099 0.000000363 11 6 0.000010209 -0.000000681 0.000002694 12 1 -0.000000028 -0.000000027 -0.000000038 13 1 0.000000012 0.000000043 0.000000032 14 1 -0.000000685 0.000000495 0.000002246 15 8 -0.000002240 0.000000285 0.000004032 16 1 0.000000906 -0.000000698 -0.000000457 17 1 0.000000260 -0.000000406 -0.000000154 18 8 -0.000006829 -0.000001569 0.000006314 19 16 0.000002564 0.000000915 -0.000011897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011897 RMS 0.000002708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014487 RMS 0.000003993 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04290 0.00550 0.00749 0.00845 0.01060 Eigenvalues --- 0.01412 0.01752 0.01910 0.02241 0.02270 Eigenvalues --- 0.02353 0.02641 0.02813 0.03051 0.03244 Eigenvalues --- 0.03392 0.06004 0.07347 0.08040 0.08730 Eigenvalues --- 0.09340 0.10352 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13358 0.14755 0.14906 0.16338 Eigenvalues --- 0.18057 0.21306 0.25426 0.26231 0.26414 Eigenvalues --- 0.26591 0.27266 0.27448 0.27688 0.28033 Eigenvalues --- 0.32250 0.39876 0.40532 0.43853 0.44714 Eigenvalues --- 0.49342 0.61233 0.64566 0.68601 0.71116 Eigenvalues --- 0.85117 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69765 -0.31670 0.29093 -0.25423 0.23457 R14 R19 A29 D35 A27 1 0.14944 -0.14026 0.13896 0.13360 0.10942 RFO step: Lambda0=3.670052005D-10 Lambda=-1.00487654D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009957 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58992 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R14 4.17110 0.00000 0.00000 0.00002 0.00002 4.17113 R15 3.92597 -0.00001 0.00000 0.00009 0.00009 3.92606 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.74753 0.00000 0.00000 -0.00001 -0.00001 2.74752 R20 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A20 1.67306 -0.00001 0.00000 -0.00002 -0.00002 1.67304 A21 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A22 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A23 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A24 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A25 2.12637 0.00000 0.00000 0.00002 0.00002 2.12639 A26 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 A27 1.87622 0.00000 0.00000 0.00004 0.00004 1.87625 A28 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12824 A29 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 D1 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02042 D2 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D4 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D7 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D8 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00594 D9 0.02956 0.00000 0.00000 -0.00004 -0.00004 0.02952 D10 3.03856 0.00000 0.00000 -0.00005 -0.00005 3.03851 D11 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12323 D12 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D13 -0.01410 0.00000 0.00000 0.00004 0.00004 -0.01406 D14 3.00425 0.00000 0.00000 0.00003 0.00003 3.00428 D15 -3.02253 0.00000 0.00000 0.00005 0.00005 -3.02249 D16 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00414 D17 2.88355 0.00000 0.00000 0.00006 0.00006 2.88361 D18 -1.92644 0.00000 0.00000 0.00002 0.00002 -1.92642 D19 -0.10150 0.00000 0.00000 0.00000 0.00000 -0.10150 D20 -0.39430 0.00000 0.00000 0.00005 0.00005 -0.39425 D21 1.07889 0.00000 0.00000 0.00001 0.00001 1.07890 D22 2.90383 0.00000 0.00000 -0.00001 -0.00001 2.90382 D23 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01005 D24 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D25 -3.02983 0.00000 0.00000 -0.00001 -0.00001 -3.02984 D26 0.13130 0.00000 0.00000 -0.00001 -0.00001 0.13129 D27 0.49625 0.00000 0.00000 -0.00006 -0.00006 0.49619 D28 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D29 -2.77222 0.00000 0.00000 -0.00007 -0.00007 -2.77229 D30 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03358 D31 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98850 0.00001 0.00000 0.00007 0.00007 -0.98844 D36 3.13255 0.00001 0.00000 0.00006 0.00006 3.13262 D37 -1.33220 0.00001 0.00000 0.00044 0.00044 -1.33176 D38 -1.82075 0.00001 0.00000 0.00042 0.00042 -1.82033 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.840880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2073 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0775 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0826 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6887 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1581 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4924 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.612 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4942 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5297 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0093 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.859 -DE/DX = 0.0 ! ! A21 A(3,10,16) 122.1094 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3444 -DE/DX = 0.0 ! ! A23 A(15,10,16) 99.0667 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9937 -DE/DX = 0.0 ! ! A25 A(4,11,17) 121.8321 -DE/DX = 0.0 ! ! A26 A(14,11,17) 111.6108 -DE/DX = 0.0 ! ! A27 A(7,15,19) 107.4993 -DE/DX = 0.0 ! ! A28 A(10,15,19) 121.9387 -DE/DX = 0.0 ! ! A29 A(15,19,18) 128.7425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.171 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4958 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.945 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3882 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7704 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6106 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6937 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0968 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9458 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5426 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8078 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1307 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1783 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2398 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2153 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3769 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -5.8157 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.592 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8158 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 166.377 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5748 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4558 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5962 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5228 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 28.433 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -174.6543 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -158.8364 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -1.9237 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1535 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8967 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -56.6372 -DE/DX = 0.0 ! ! D36 D(16,10,15,19) 179.4822 -DE/DX = 0.0 ! ! D37 D(7,15,19,18) -76.3294 -DE/DX = 0.0 ! ! D38 D(10,15,19,18) -104.3211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007318 0.259535 -0.612108 2 6 0 -2.133308 1.191373 -0.163147 3 6 0 -0.892389 0.818267 0.506745 4 6 0 -0.588701 -0.601661 0.652994 5 6 0 -1.562910 -1.557455 0.131251 6 6 0 -2.712657 -1.149635 -0.456772 7 1 0 0.850034 1.608594 1.533584 8 1 0 -3.941341 0.534439 -1.096931 9 1 0 -2.332880 2.257445 -0.277840 10 6 0 0.030535 1.773812 0.843657 11 6 0 0.625093 -1.032467 1.125276 12 1 0 -1.332231 -2.615024 0.252956 13 1 0 -3.446823 -1.864041 -0.829701 14 1 0 1.233749 -0.449711 1.808876 15 8 0 1.459641 1.187509 -0.545607 16 1 0 -0.079645 2.810685 0.548130 17 1 0 0.885897 -2.082740 1.155521 18 8 0 3.257443 -0.641981 -0.130860 19 16 0 1.988402 -0.166413 -0.580492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458712 0.000000 4 C 2.862141 2.503371 1.459387 0.000000 5 C 2.437283 2.822779 2.496929 1.461110 0.000000 6 C 1.448003 2.429440 2.848575 2.458261 1.354255 7 H 4.615530 3.457354 2.171417 2.780400 4.220510 8 H 1.087670 2.138340 3.456652 3.948817 3.397261 9 H 2.135005 1.090639 2.182159 3.476075 3.913269 10 C 3.693350 2.456645 1.370534 2.462250 3.760842 11 C 4.228733 3.770183 2.471953 1.371839 2.459890 12 H 3.437635 3.911971 3.470642 2.183231 1.089255 13 H 2.179469 3.391928 3.937766 3.458447 2.136949 14 H 4.934658 4.233097 2.797102 2.163441 3.444246 15 O 4.562815 3.613250 2.603043 2.972117 4.138693 16 H 4.052874 2.710280 2.152207 3.451701 4.631901 17 H 4.875232 4.644814 3.463965 2.149551 2.705866 18 O 6.347563 5.694069 4.445219 3.925414 4.913512 19 S 5.013945 4.359616 3.232744 2.890049 3.879870 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180728 5.570520 0.000000 9 H 3.432848 3.719302 2.495357 0.000000 10 C 4.214589 1.083917 4.591048 2.660335 0.000000 11 C 3.695563 2.681887 5.314671 4.641322 2.882363 12 H 2.134632 4.923539 4.306828 5.002399 4.633350 13 H 1.090162 6.008935 2.463467 4.304889 5.303407 14 H 4.604040 2.111787 6.016131 4.940033 2.706184 15 O 4.783117 2.207253 5.468187 3.949643 2.077534 16 H 4.860732 1.811200 4.774957 2.462797 1.083781 17 H 4.052131 3.710817 5.935099 5.590372 3.962562 18 O 6.000502 3.692029 7.357971 6.299205 4.147128 19 S 4.804371 2.985941 5.993309 4.963886 3.102566 11 12 13 14 15 11 C 0.000000 12 H 2.663934 0.000000 13 H 4.592816 2.491510 0.000000 14 H 1.085070 3.700503 5.556094 0.000000 15 O 2.901141 4.784507 5.784986 2.876649 0.000000 16 H 3.949629 5.576236 5.923628 3.734256 2.490052 17 H 1.082592 2.453170 4.770891 1.792946 3.730623 18 O 2.942723 5.010520 6.850474 2.809783 2.598296 19 S 2.349107 4.209148 5.699624 2.521674 1.453929 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 O 4.849544 3.058560 0.000000 19 S 3.796539 2.810972 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010574 0.271603 -0.592988 2 6 0 -2.130437 1.197385 -0.143467 3 6 0 -0.885427 0.815483 0.513755 4 6 0 -0.584680 -0.606410 0.646358 5 6 0 -1.565646 -1.555287 0.124650 6 6 0 -2.718753 -1.139578 -0.451143 7 1 0 0.867177 1.592726 1.533229 8 1 0 -3.947543 0.552975 -1.068324 9 1 0 -2.327840 2.264892 -0.248136 10 6 0 0.042820 1.765726 0.851040 11 6 0 0.631507 -1.044361 1.105736 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 1.247122 -0.468773 1.789178 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 8 0 3.255128 -0.651268 -0.167729 19 16 0 1.984000 -0.168582 -0.603672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113330 0.6908229 0.5919174 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28445 -0.16344 0.35599 0.19451 2 1PX 0.00475 0.10052 -0.04690 0.03778 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 4 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02718 5 2 C 1S 0.01234 0.31330 -0.14642 0.12577 0.39192 6 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 7 1PY -0.00487 -0.10195 0.05337 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 9 3 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 10 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 11 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 12 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 13 4 C 1S 0.06746 0.38693 -0.10607 -0.27093 -0.31980 14 1PX 0.02934 -0.04237 0.05036 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 16 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 17 5 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 18 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 19 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 21 6 C 1S 0.00815 0.29037 -0.16795 0.37550 -0.14892 22 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 23 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 24 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 25 7 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09023 26 8 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 27 9 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 28 10 C 1S 0.03901 0.20250 0.00417 -0.35195 0.29784 29 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 30 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 31 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 32 11 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 33 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 34 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 35 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 36 12 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 37 13 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 38 14 H 1S 0.05519 0.06383 -0.00560 -0.13607 -0.09488 39 15 O 1S 0.40301 0.17239 0.59204 0.15133 0.03338 40 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 41 1PY -0.21446 -0.04581 -0.17577 -0.05215 0.01446 42 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01550 43 16 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 44 17 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 45 18 O 1S 0.47654 -0.24411 -0.49696 -0.03440 0.04952 46 1PX -0.23624 0.07415 0.13656 0.01029 -0.00386 47 1PY 0.11709 -0.02569 -0.02514 0.01212 0.00986 48 1PZ -0.06826 0.03242 0.05100 -0.00947 -0.00913 49 19 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 50 1PX 0.15326 -0.15563 -0.28713 0.00746 0.03909 51 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 52 1PZ 0.11724 -0.01002 -0.05766 -0.04703 -0.01499 53 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 54 1D+1 0.02964 -0.01632 -0.02714 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 56 1D+2 0.00546 -0.02480 -0.07263 -0.01774 0.00298 57 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S -0.25340 0.30966 0.09792 -0.16777 0.18873 2 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 3 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 4 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 5 2 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 6 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 7 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 8 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 9 3 C 1S 0.10520 -0.20154 0.22711 0.13988 -0.15583 10 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 11 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 12 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 13 4 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 14 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 15 1PY 0.04240 -0.03092 0.31806 0.09738 -0.10793 16 1PZ -0.06095 0.10572 0.00150 0.00067 -0.07645 17 5 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 18 1PX -0.17805 -0.11897 -0.02562 -0.16422 0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04616 0.03842 20 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 21 6 C 1S 0.30815 0.26576 0.10560 0.14540 -0.19176 22 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 23 1PY -0.16065 0.08741 0.17029 -0.11660 0.12763 24 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 25 7 H 1S 0.16103 0.18875 -0.07484 -0.11664 0.17107 26 8 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 28 10 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 29 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 30 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 31 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 32 11 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 33 1PX 0.03948 0.09167 -0.07834 0.16433 -0.11444 34 1PY 0.00042 0.01057 0.15468 0.00907 0.03072 35 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 36 12 H 1S 0.11189 -0.08051 -0.25494 -0.02146 0.06552 37 13 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 38 14 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 39 15 O 1S 0.05049 -0.04619 -0.03666 -0.41146 -0.30344 40 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 41 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 42 1PZ 0.03222 0.06666 -0.02039 -0.03958 0.01664 43 16 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13065 44 17 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 45 18 O 1S 0.06760 -0.04543 0.00983 -0.41213 -0.29641 46 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15649 47 1PY 0.00846 -0.01254 0.00731 0.05160 0.06851 48 1PZ -0.00956 0.02528 -0.01153 -0.04633 -0.07746 49 19 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 50 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 51 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 52 1PZ -0.01789 0.06678 -0.02189 0.00019 -0.04346 53 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 57 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 2 1PX 0.32491 0.00224 -0.13981 0.00303 -0.14043 3 1PY -0.04231 0.31659 0.03663 0.02910 0.02779 4 1PZ 0.16629 0.00449 -0.07114 0.09384 -0.02216 5 2 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 6 1PX -0.00480 -0.25131 0.03362 -0.08452 0.05737 7 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 8 1PZ -0.00071 -0.12404 0.01629 0.08626 0.08613 9 3 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 10 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14036 11 1PY -0.14141 -0.20249 0.13187 0.00399 -0.14857 12 1PZ -0.05575 0.10835 0.04903 0.23939 0.02317 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 14 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17248 15 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 16 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 17 5 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 18 1PX -0.12527 -0.20475 0.06595 -0.09702 0.06562 19 1PY 0.25009 -0.18301 -0.20866 -0.02375 -0.07551 20 1PZ -0.05740 -0.09876 0.03373 0.08254 0.11040 21 6 C 1S -0.03270 -0.03113 -0.18268 -0.00426 -0.02843 22 1PX 0.27514 0.12695 0.10996 0.00961 -0.16907 23 1PY 0.18980 -0.27660 0.12773 -0.00344 -0.10030 24 1PZ 0.14157 0.06505 0.05645 0.09733 -0.02892 25 7 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08500 26 8 H 1S -0.25656 0.03841 0.20747 -0.01933 0.09042 27 9 H 1S -0.17838 0.10809 -0.25044 -0.03103 0.00011 28 10 C 1S 0.05904 -0.05716 -0.02329 0.05253 -0.03550 29 1PX 0.23428 0.18033 -0.20857 -0.08217 0.13002 30 1PY 0.11898 -0.26778 -0.27719 0.01641 0.03434 31 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 32 11 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 33 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 34 1PY -0.00763 0.30595 -0.17538 0.00301 -0.04046 35 1PZ 0.12400 0.06829 0.11836 0.26246 0.15588 36 12 H 1S -0.17874 0.11332 0.24418 0.01020 0.07232 37 13 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12423 38 14 H 1S 0.18726 0.13681 0.10474 0.11333 0.08603 39 15 O 1S 0.01705 -0.02839 0.01985 -0.12516 0.22131 40 1PX -0.02629 -0.04997 -0.03852 0.42058 0.07967 41 1PY 0.04988 -0.03384 -0.02351 -0.08985 0.47029 42 1PZ 0.11510 0.14721 -0.01703 -0.27909 0.06447 43 16 H 1S 0.06890 -0.22918 -0.17240 -0.00515 -0.01022 44 17 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 45 18 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31546 46 1PX -0.04657 0.01052 0.00255 0.27860 -0.38458 47 1PY -0.00607 -0.00709 -0.03693 0.20125 0.17812 48 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19001 49 19 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 50 1PX -0.01563 -0.05017 -0.02915 0.20603 0.31407 51 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12386 52 1PZ 0.10654 0.12520 0.02459 -0.27362 0.02473 53 1D 0 0.01296 0.00984 0.00221 -0.01954 0.00900 54 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 55 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00239 56 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 57 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02296 -0.03169 0.03748 0.05232 0.02149 2 1PX -0.17132 -0.28856 0.16329 -0.09456 -0.01679 3 1PY -0.10718 -0.03476 -0.10607 0.05676 -0.30626 4 1PZ -0.05838 -0.13635 0.06926 -0.07940 0.14963 5 2 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 6 1PX 0.15981 -0.05983 -0.04458 0.07654 0.06095 7 1PY 0.09068 0.44764 -0.00647 -0.10645 0.13167 8 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19122 9 3 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 10 1PX -0.20672 0.13896 0.14176 -0.08177 -0.13449 11 1PY -0.06147 0.03759 0.26099 -0.05180 0.17110 12 1PZ -0.04432 0.09127 0.04454 -0.11530 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 14 1PX -0.19945 -0.19945 0.21622 0.09595 -0.00942 15 1PY -0.03162 -0.01130 -0.16548 0.11222 -0.15913 16 1PZ -0.06471 -0.05142 0.09518 0.05435 0.16815 17 5 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 18 1PX 0.19068 -0.11510 -0.05735 -0.08157 0.08318 19 1PY -0.00741 0.43538 -0.00569 -0.11336 -0.10031 20 1PZ 0.12514 -0.02584 -0.03867 -0.04606 0.21008 21 6 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00802 22 1PX -0.20296 0.22864 0.12256 0.10157 -0.11273 23 1PY 0.01519 0.07472 0.17679 -0.02854 0.30333 24 1PZ -0.07565 0.13371 0.05224 0.03698 0.10509 25 7 H 1S 0.11009 -0.09510 -0.11411 -0.27052 0.09135 26 8 H 1S 0.09388 0.19810 -0.12680 0.12679 -0.08608 27 9 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 28 10 C 1S -0.02897 -0.02076 -0.01275 -0.02966 -0.03302 29 1PX 0.12095 -0.11885 -0.16013 -0.17490 0.02599 30 1PY 0.07114 -0.04012 -0.19326 0.42928 -0.11923 31 1PZ 0.10511 -0.05702 -0.09982 -0.26520 0.13862 32 11 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 33 1PX 0.14349 0.15049 -0.23130 0.02179 -0.04190 34 1PY 0.00276 0.00559 0.08242 0.42868 0.35495 35 1PZ 0.06612 0.12164 -0.08427 0.12041 0.14598 36 12 H 1S 0.05577 -0.28768 -0.01042 0.08342 0.13059 37 13 H 1S 0.10236 -0.16876 -0.14376 -0.08175 -0.11741 38 14 H 1S 0.08131 0.12169 -0.09433 0.22143 0.17229 39 15 O 1S -0.16461 0.02512 0.01463 -0.00379 0.05782 40 1PX 0.19835 0.01107 0.20882 0.02429 -0.17636 41 1PY -0.20192 0.03692 0.17315 0.03484 -0.02626 42 1PZ 0.33168 -0.03087 0.28029 -0.05413 -0.05885 43 16 H 1S 0.00425 -0.01013 -0.11654 0.35519 -0.13455 44 17 H 1S -0.00236 0.02401 -0.09943 -0.26708 -0.26889 45 18 O 1S 0.08898 -0.02425 -0.14029 -0.00533 0.01099 46 1PX 0.13391 -0.03733 -0.13287 -0.00414 -0.10334 47 1PY 0.13587 0.01141 0.36537 0.06506 -0.26202 48 1PZ 0.40532 0.00889 0.15483 0.07315 -0.04534 49 19 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 50 1PX -0.06161 0.02729 0.21436 0.00939 -0.10208 51 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 52 1PZ 0.34476 0.01218 0.26329 0.04896 -0.03995 53 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 54 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 55 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 56 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 57 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05733 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11175 0.29577 0.13531 0.05912 -0.06691 3 1PY 0.17379 0.04823 -0.01373 -0.28567 0.03161 4 1PZ 0.30563 0.09931 -0.15155 0.10407 -0.00096 5 2 C 1S -0.03160 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0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801861 Mulliken charges: 1 1 C -0.221128 2 C -0.069793 3 C -0.142518 4 C 0.204491 5 C -0.259781 6 C -0.055115 7 H 0.147594 8 H 0.154485 9 H 0.143324 10 C -0.089197 11 C -0.543435 12 H 0.160584 13 H 0.141274 14 H 0.178573 15 O -0.638792 16 H 0.147765 17 H 0.176688 18 O -0.633156 19 S 1.198139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066643 2 C 0.073530 3 C -0.142518 4 C 0.204491 5 C -0.099197 6 C 0.086159 10 C 0.206161 11 C -0.188174 15 O -0.638792 18 O -0.633156 19 S 1.198139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132832296D+02 E-N=-6.031433464458D+02 KE=-3.430468265059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903624 2 O -1.101676 -1.079819 3 O -1.080571 -0.893097 4 O -1.018450 -1.014052 5 O -0.992434 -1.003334 6 O -0.905683 -0.908853 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747676 -0.660443 10 O -0.716777 -0.679376 11 O -0.636858 -0.621372 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420809 16 O -0.540177 -0.425684 17 O -0.531518 -0.525534 18 O -0.518629 -0.427122 19 O -0.513118 -0.530807 20 O -0.496816 -0.469519 21 O -0.481659 -0.445767 22 O -0.457805 -0.442639 23 O -0.443669 -0.332505 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401417 -0.384035 27 O -0.380391 -0.366198 28 O -0.343878 -0.288714 29 O -0.312834 -0.335543 30 V -0.038822 -0.289050 31 V -0.013122 -0.177983 32 V 0.022817 -0.163542 33 V 0.030634 -0.239005 34 V 0.040737 -0.195667 35 V 0.088666 -0.205882 36 V 0.100919 -0.068863 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156065 -0.225794 40 V 0.165490 -0.197083 41 V 0.179587 -0.216207 42 V 0.185506 -0.207824 43 V 0.189863 -0.214368 44 V 0.203150 -0.217395 45 V 0.205691 -0.239002 46 V 0.209843 -0.244567 47 V 0.210879 -0.255898 48 V 0.212359 -0.238427 49 V 0.219695 -0.221971 50 V 0.221229 -0.212582 51 V 0.222686 -0.224492 52 V 0.234451 -0.256045 53 V 0.279223 -0.063805 54 V 0.288625 -0.119637 55 V 0.294518 -0.095717 56 V 0.299864 -0.102748 57 V 0.331070 -0.035813 Total kinetic energy from orbitals=-3.430468265059D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||DA_exoTS_TSPM6||0,1|C,-3.0073179775,0.259 5345752,-0.6121076913|C,-2.1333079047,1.1913728406,-0.1631468561|C,-0. 8923893517,0.8182673604,0.5067452942|C,-0.588700873,-0.6016609142,0.65 29942579|C,-1.5629101419,-1.5574552057,0.1312508128|C,-2.7126571419,-1 .1496350648,-0.4567717357|H,0.8500340865,1.6085940469,1.5335838826|H,- 3.9413409049,0.5344390498,-1.0969311843|H,-2.3328801125,2.2574451687,- 0.2778395314|C,0.0305348265,1.7738121043,0.8436566506|C,0.6250932686,- 1.0324673417,1.1252764591|H,-1.3322309699,-2.6150235491,0.252956467|H, -3.4468231607,-1.8640413736,-0.8297009589|H,1.2337493868,-0.4497111057 ,1.8088764512|O,1.4596411348,1.1875094973,-0.545606956|H,-0.0796445963 ,2.8106846802,0.5481295703|H,0.8858973754,-2.0827396832,1.1555209488|O ,3.257442552,-0.641980994,-0.1308601402|S,1.9884015042,-0.1664130916,- 0.5804917406||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4. 634e-009|RMSF=2.708e-006|Dipole=-1.1090106,0.2152313,-0.1597195|PG=C01 [X(C8H8O2S1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:01:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exoTS_TSPM6.chk" -------------- DA_exoTS_TSPM6 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0073179775,0.2595345752,-0.6121076913 C,0,-2.1333079047,1.1913728406,-0.1631468561 C,0,-0.8923893517,0.8182673604,0.5067452942 C,0,-0.588700873,-0.6016609142,0.6529942579 C,0,-1.5629101419,-1.5574552057,0.1312508128 C,0,-2.7126571419,-1.1496350648,-0.4567717357 H,0,0.8500340865,1.6085940469,1.5335838826 H,0,-3.9413409049,0.5344390498,-1.0969311843 H,0,-2.3328801125,2.2574451687,-0.2778395314 C,0,0.0305348265,1.7738121043,0.8436566506 C,0,0.6250932686,-1.0324673417,1.1252764591 H,0,-1.3322309699,-2.6150235491,0.252956467 H,0,-3.4468231607,-1.8640413736,-0.8297009589 H,0,1.2337493868,-0.4497111057,1.8088764512 O,0,1.4596411348,1.1875094973,-0.545606956 H,0,-0.0796445963,2.8106846802,0.5481295703 H,0,0.8858973754,-2.0827396832,1.1555209488 O,0,3.257442552,-0.641980994,-0.1308601402 S,0,1.9884015042,-0.1664130916,-0.5804917406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2073 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0775 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.183 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9392 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6887 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.999 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1581 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4924 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.612 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4942 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6095 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0022 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0093 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.859 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 122.1094 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.3444 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 99.0667 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.9937 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 121.8321 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 111.6108 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 107.4993 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 121.9387 calculate D2E/DX2 analytically ! ! A29 A(15,19,18) 128.7425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.171 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4958 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.945 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3882 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2779 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7704 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6106 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3411 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6937 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0968 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9458 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5426 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8078 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1307 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1783 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2398 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.2153 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3769 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -5.8157 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.592 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8158 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 166.377 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5748 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4558 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5962 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5228 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 28.433 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -174.6543 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -158.8364 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -1.9237 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1535 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8967 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9857 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -56.6372 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,19) 179.4822 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,18) -76.3294 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,18) -104.3211 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007318 0.259535 -0.612108 2 6 0 -2.133308 1.191373 -0.163147 3 6 0 -0.892389 0.818267 0.506745 4 6 0 -0.588701 -0.601661 0.652994 5 6 0 -1.562910 -1.557455 0.131251 6 6 0 -2.712657 -1.149635 -0.456772 7 1 0 0.850034 1.608594 1.533584 8 1 0 -3.941341 0.534439 -1.096931 9 1 0 -2.332880 2.257445 -0.277840 10 6 0 0.030535 1.773812 0.843657 11 6 0 0.625093 -1.032467 1.125276 12 1 0 -1.332231 -2.615024 0.252956 13 1 0 -3.446823 -1.864041 -0.829701 14 1 0 1.233749 -0.449711 1.808876 15 8 0 1.459641 1.187509 -0.545607 16 1 0 -0.079645 2.810685 0.548130 17 1 0 0.885897 -2.082740 1.155521 18 8 0 3.257443 -0.641981 -0.130860 19 16 0 1.988402 -0.166413 -0.580492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458712 0.000000 4 C 2.862141 2.503371 1.459387 0.000000 5 C 2.437283 2.822779 2.496929 1.461110 0.000000 6 C 1.448003 2.429440 2.848575 2.458261 1.354255 7 H 4.615530 3.457354 2.171417 2.780400 4.220510 8 H 1.087670 2.138340 3.456652 3.948817 3.397261 9 H 2.135005 1.090639 2.182159 3.476075 3.913269 10 C 3.693350 2.456645 1.370534 2.462250 3.760842 11 C 4.228733 3.770183 2.471953 1.371839 2.459890 12 H 3.437635 3.911971 3.470642 2.183231 1.089255 13 H 2.179469 3.391928 3.937766 3.458447 2.136949 14 H 4.934658 4.233097 2.797102 2.163441 3.444246 15 O 4.562815 3.613250 2.603043 2.972117 4.138693 16 H 4.052874 2.710280 2.152207 3.451701 4.631901 17 H 4.875232 4.644814 3.463965 2.149551 2.705866 18 O 6.347563 5.694069 4.445219 3.925414 4.913512 19 S 5.013945 4.359616 3.232744 2.890049 3.879870 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180728 5.570520 0.000000 9 H 3.432848 3.719302 2.495357 0.000000 10 C 4.214589 1.083917 4.591048 2.660335 0.000000 11 C 3.695563 2.681887 5.314671 4.641322 2.882363 12 H 2.134632 4.923539 4.306828 5.002399 4.633350 13 H 1.090162 6.008935 2.463467 4.304889 5.303407 14 H 4.604040 2.111787 6.016131 4.940033 2.706184 15 O 4.783117 2.207253 5.468187 3.949643 2.077534 16 H 4.860732 1.811200 4.774957 2.462797 1.083781 17 H 4.052131 3.710817 5.935099 5.590372 3.962562 18 O 6.000502 3.692029 7.357971 6.299205 4.147128 19 S 4.804371 2.985941 5.993309 4.963886 3.102566 11 12 13 14 15 11 C 0.000000 12 H 2.663934 0.000000 13 H 4.592816 2.491510 0.000000 14 H 1.085070 3.700503 5.556094 0.000000 15 O 2.901141 4.784507 5.784986 2.876649 0.000000 16 H 3.949629 5.576236 5.923628 3.734256 2.490052 17 H 1.082592 2.453170 4.770891 1.792946 3.730623 18 O 2.942723 5.010520 6.850474 2.809783 2.598296 19 S 2.349107 4.209148 5.699624 2.521674 1.453929 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 O 4.849544 3.058560 0.000000 19 S 3.796539 2.810972 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010574 0.271603 -0.592988 2 6 0 -2.130437 1.197385 -0.143467 3 6 0 -0.885427 0.815483 0.513755 4 6 0 -0.584680 -0.606410 0.646358 5 6 0 -1.565646 -1.555287 0.124650 6 6 0 -2.718753 -1.139578 -0.451143 7 1 0 0.867177 1.592726 1.533229 8 1 0 -3.947543 0.552975 -1.068324 9 1 0 -2.327840 2.264892 -0.248136 10 6 0 0.042820 1.765726 0.851040 11 6 0 0.631507 -1.044361 1.105736 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 1.247122 -0.468773 1.789178 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 8 0 3.255128 -0.651268 -0.167729 19 16 0 1.984000 -0.168582 -0.603672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113330 0.6908229 0.5919174 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689160348538 0.513255698023 -1.120585376777 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 -4.025943178661 2.262730362732 -0.271114088542 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673213820788 1.541040269445 0.970856094597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104884664210 -1.145947886862 1.221440478068 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 -2.958642405327 -2.939065863922 0.235554216340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137698760453 -2.153491178106 -0.852535856512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.638726999194 3.009815134995 2.897383843779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.459775899071 1.044970383633 -2.018838955108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.398980032577 4.280025444144 -0.468909830335 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.080918033758 3.336738403042 1.608233164149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.193375767944 -1.973557131239 2.089538883665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.526674950510 -4.940561544210 0.446271372950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.534365041232 -3.493977857777 -1.557134384625 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 2.356718446088 -0.885852344612 3.381056729683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.757878927214 2.242154100819 -1.046764657980 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 H16 Shell 16 S 6 bf 43 - 43 -0.126009184122 5.301102459315 1.066977103731 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 H17 Shell 17 S 6 bf 44 - 44 1.680966116809 -3.960049710477 2.127096139259 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 O18 Shell 18 SP 6 bf 45 - 48 6.151299836975 -1.230718407153 -0.316962632616 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 S19 Shell 19 SPD 6 bf 49 - 57 3.749216230597 -0.318573347063 -1.140775549031 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132832296 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exoTS_TSPM6.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) = -0.372777746077E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28445 -0.16344 0.35599 0.19451 2 1PX 0.00475 0.10052 -0.04690 0.03778 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 4 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02718 5 2 C 1S 0.01234 0.31330 -0.14642 0.12577 0.39192 6 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 7 1PY -0.00487 -0.10195 0.05337 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 9 3 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 10 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 11 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 12 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 13 4 C 1S 0.06746 0.38693 -0.10607 -0.27093 -0.31980 14 1PX 0.02934 -0.04237 0.05036 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 16 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 17 5 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 18 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 19 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 21 6 C 1S 0.00815 0.29037 -0.16795 0.37550 -0.14892 22 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 23 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 24 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 25 7 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09023 26 8 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 27 9 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 28 10 C 1S 0.03901 0.20250 0.00417 -0.35195 0.29784 29 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 30 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 31 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 32 11 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 33 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 34 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 35 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 36 12 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 37 13 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 38 14 H 1S 0.05519 0.06383 -0.00560 -0.13607 -0.09488 39 15 O 1S 0.40301 0.17239 0.59204 0.15133 0.03338 40 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 41 1PY -0.21446 -0.04581 -0.17577 -0.05215 0.01446 42 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01550 43 16 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 44 17 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 45 18 O 1S 0.47654 -0.24411 -0.49696 -0.03440 0.04952 46 1PX -0.23624 0.07415 0.13656 0.01029 -0.00386 47 1PY 0.11709 -0.02569 -0.02514 0.01212 0.00986 48 1PZ -0.06826 0.03242 0.05100 -0.00947 -0.00913 49 19 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 50 1PX 0.15326 -0.15563 -0.28713 0.00746 0.03909 51 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 52 1PZ 0.11724 -0.01002 -0.05766 -0.04703 -0.01499 53 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 54 1D+1 0.02964 -0.01632 -0.02714 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 56 1D+2 0.00546 -0.02480 -0.07263 -0.01774 0.00298 57 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S -0.25340 0.30966 0.09792 -0.16777 0.18873 2 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 3 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 4 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 5 2 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 6 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 7 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 8 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 9 3 C 1S 0.10520 -0.20154 0.22711 0.13988 -0.15583 10 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 11 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 12 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 13 4 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 14 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 15 1PY 0.04240 -0.03092 0.31806 0.09738 -0.10793 16 1PZ -0.06095 0.10572 0.00150 0.00067 -0.07645 17 5 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 18 1PX -0.17805 -0.11897 -0.02562 -0.16422 0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04616 0.03842 20 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 21 6 C 1S 0.30815 0.26576 0.10560 0.14540 -0.19176 22 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 23 1PY -0.16065 0.08741 0.17029 -0.11660 0.12763 24 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 25 7 H 1S 0.16103 0.18875 -0.07484 -0.11664 0.17107 26 8 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 28 10 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 29 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 30 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 31 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 32 11 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 33 1PX 0.03948 0.09167 -0.07834 0.16433 -0.11444 34 1PY 0.00042 0.01057 0.15468 0.00907 0.03072 35 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 36 12 H 1S 0.11189 -0.08051 -0.25494 -0.02146 0.06552 37 13 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 38 14 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 39 15 O 1S 0.05049 -0.04619 -0.03666 -0.41146 -0.30344 40 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 41 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 42 1PZ 0.03222 0.06666 -0.02039 -0.03958 0.01664 43 16 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13065 44 17 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 45 18 O 1S 0.06760 -0.04543 0.00983 -0.41213 -0.29641 46 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15649 47 1PY 0.00846 -0.01254 0.00731 0.05160 0.06851 48 1PZ -0.00956 0.02528 -0.01153 -0.04633 -0.07746 49 19 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 50 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 51 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 52 1PZ -0.01789 0.06678 -0.02189 0.00019 -0.04346 53 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 57 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 2 1PX 0.32491 0.00224 -0.13981 0.00303 -0.14043 3 1PY -0.04231 0.31659 0.03663 0.02910 0.02779 4 1PZ 0.16629 0.00449 -0.07114 0.09384 -0.02216 5 2 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 6 1PX -0.00480 -0.25131 0.03362 -0.08452 0.05737 7 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 8 1PZ -0.00071 -0.12404 0.01629 0.08626 0.08613 9 3 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 10 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14036 11 1PY -0.14141 -0.20249 0.13187 0.00399 -0.14857 12 1PZ -0.05575 0.10835 0.04903 0.23939 0.02317 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 14 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17248 15 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 16 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 17 5 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 18 1PX -0.12527 -0.20475 0.06595 -0.09702 0.06562 19 1PY 0.25009 -0.18301 -0.20866 -0.02375 -0.07551 20 1PZ -0.05740 -0.09876 0.03373 0.08254 0.11040 21 6 C 1S -0.03270 -0.03113 -0.18268 -0.00426 -0.02843 22 1PX 0.27514 0.12695 0.10996 0.00961 -0.16907 23 1PY 0.18980 -0.27660 0.12773 -0.00344 -0.10030 24 1PZ 0.14157 0.06505 0.05645 0.09733 -0.02892 25 7 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08500 26 8 H 1S -0.25656 0.03841 0.20747 -0.01933 0.09042 27 9 H 1S -0.17838 0.10809 -0.25044 -0.03103 0.00011 28 10 C 1S 0.05904 -0.05716 -0.02329 0.05253 -0.03550 29 1PX 0.23428 0.18033 -0.20857 -0.08217 0.13002 30 1PY 0.11898 -0.26778 -0.27719 0.01641 0.03434 31 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 32 11 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 33 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 34 1PY -0.00763 0.30595 -0.17538 0.00301 -0.04046 35 1PZ 0.12400 0.06829 0.11836 0.26246 0.15588 36 12 H 1S -0.17874 0.11332 0.24418 0.01020 0.07232 37 13 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12423 38 14 H 1S 0.18726 0.13681 0.10474 0.11333 0.08603 39 15 O 1S 0.01705 -0.02839 0.01985 -0.12516 0.22131 40 1PX -0.02629 -0.04997 -0.03852 0.42058 0.07967 41 1PY 0.04988 -0.03384 -0.02351 -0.08985 0.47029 42 1PZ 0.11510 0.14721 -0.01703 -0.27909 0.06447 43 16 H 1S 0.06890 -0.22918 -0.17240 -0.00515 -0.01022 44 17 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 45 18 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31546 46 1PX -0.04657 0.01052 0.00255 0.27860 -0.38458 47 1PY -0.00607 -0.00709 -0.03693 0.20125 0.17812 48 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19001 49 19 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 50 1PX -0.01563 -0.05017 -0.02915 0.20603 0.31407 51 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12386 52 1PZ 0.10654 0.12520 0.02459 -0.27362 0.02473 53 1D 0 0.01296 0.00984 0.00221 -0.01954 0.00900 54 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 55 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00239 56 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 57 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02296 -0.03169 0.03748 0.05232 0.02149 2 1PX -0.17132 -0.28856 0.16329 -0.09456 -0.01679 3 1PY -0.10718 -0.03476 -0.10607 0.05676 -0.30626 4 1PZ -0.05838 -0.13635 0.06926 -0.07940 0.14963 5 2 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 6 1PX 0.15981 -0.05983 -0.04458 0.07654 0.06095 7 1PY 0.09068 0.44764 -0.00647 -0.10645 0.13167 8 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19122 9 3 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 10 1PX -0.20672 0.13896 0.14176 -0.08177 -0.13449 11 1PY -0.06147 0.03759 0.26099 -0.05180 0.17110 12 1PZ -0.04432 0.09127 0.04454 -0.11530 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 14 1PX -0.19945 -0.19945 0.21622 0.09595 -0.00942 15 1PY -0.03162 -0.01130 -0.16548 0.11222 -0.15913 16 1PZ -0.06471 -0.05142 0.09518 0.05435 0.16815 17 5 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 18 1PX 0.19068 -0.11510 -0.05735 -0.08157 0.08318 19 1PY -0.00741 0.43538 -0.00569 -0.11336 -0.10031 20 1PZ 0.12514 -0.02584 -0.03867 -0.04606 0.21008 21 6 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00802 22 1PX -0.20296 0.22864 0.12256 0.10157 -0.11273 23 1PY 0.01519 0.07472 0.17679 -0.02854 0.30333 24 1PZ -0.07565 0.13371 0.05224 0.03698 0.10509 25 7 H 1S 0.11009 -0.09510 -0.11411 -0.27052 0.09135 26 8 H 1S 0.09388 0.19810 -0.12680 0.12679 -0.08608 27 9 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 28 10 C 1S -0.02897 -0.02076 -0.01275 -0.02966 -0.03302 29 1PX 0.12095 -0.11885 -0.16013 -0.17490 0.02599 30 1PY 0.07114 -0.04012 -0.19326 0.42928 -0.11923 31 1PZ 0.10511 -0.05702 -0.09982 -0.26520 0.13862 32 11 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 33 1PX 0.14349 0.15049 -0.23130 0.02179 -0.04190 34 1PY 0.00276 0.00559 0.08242 0.42868 0.35495 35 1PZ 0.06612 0.12164 -0.08427 0.12041 0.14598 36 12 H 1S 0.05577 -0.28768 -0.01042 0.08342 0.13059 37 13 H 1S 0.10236 -0.16876 -0.14376 -0.08175 -0.11741 38 14 H 1S 0.08131 0.12169 -0.09433 0.22143 0.17229 39 15 O 1S -0.16461 0.02512 0.01463 -0.00379 0.05782 40 1PX 0.19835 0.01107 0.20882 0.02429 -0.17636 41 1PY -0.20192 0.03692 0.17315 0.03484 -0.02626 42 1PZ 0.33168 -0.03087 0.28029 -0.05413 -0.05885 43 16 H 1S 0.00425 -0.01013 -0.11654 0.35519 -0.13455 44 17 H 1S -0.00236 0.02401 -0.09943 -0.26708 -0.26889 45 18 O 1S 0.08899 -0.02425 -0.14029 -0.00533 0.01099 46 1PX 0.13391 -0.03733 -0.13287 -0.00414 -0.10334 47 1PY 0.13587 0.01141 0.36537 0.06506 -0.26202 48 1PZ 0.40532 0.00889 0.15483 0.07315 -0.04534 49 19 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 50 1PX -0.06161 0.02729 0.21436 0.00939 -0.10208 51 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 52 1PZ 0.34476 0.01218 0.26329 0.04896 -0.03995 53 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 54 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 55 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 56 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 57 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05733 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11175 0.29577 0.13531 0.05912 -0.06691 3 1PY 0.17379 0.04823 -0.01373 -0.28567 0.03161 4 1PZ 0.30563 0.09931 -0.15155 0.10407 -0.00096 5 2 C 1S -0.03160 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0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801861 Mulliken charges: 1 1 C -0.221128 2 C -0.069793 3 C -0.142518 4 C 0.204491 5 C -0.259781 6 C -0.055115 7 H 0.147594 8 H 0.154485 9 H 0.143324 10 C -0.089197 11 C -0.543435 12 H 0.160584 13 H 0.141274 14 H 0.178573 15 O -0.638792 16 H 0.147765 17 H 0.176688 18 O -0.633156 19 S 1.198139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066643 2 C 0.073530 3 C -0.142518 4 C 0.204491 5 C -0.099197 6 C 0.086159 10 C 0.206161 11 C -0.188174 15 O -0.638792 18 O -0.633156 19 S 1.198139 APT charges: 1 1 C -0.438941 2 C 0.039148 3 C -0.430065 4 C 0.488824 5 C -0.407755 6 C 0.118540 7 H 0.129424 8 H 0.201001 9 H 0.161259 10 C 0.039285 11 C -0.885519 12 H 0.183922 13 H 0.172899 14 H 0.186814 15 O -0.536303 16 H 0.185748 17 H 0.227723 18 O -0.835872 19 S 1.399850 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237939 2 C 0.200407 3 C -0.430065 4 C 0.488824 5 C -0.223833 6 C 0.291439 10 C 0.354457 11 C -0.470982 15 O -0.536303 18 O -0.835872 19 S 1.399850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132832296D+02 E-N=-6.031433464508D+02 KE=-3.430468265112D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903624 2 O -1.101676 -1.079819 3 O -1.080571 -0.893097 4 O -1.018450 -1.014052 5 O -0.992434 -1.003334 6 O -0.905683 -0.908853 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747676 -0.660443 10 O -0.716777 -0.679376 11 O -0.636858 -0.621372 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420809 16 O -0.540177 -0.425684 17 O -0.531518 -0.525534 18 O -0.518629 -0.427122 19 O -0.513118 -0.530807 20 O -0.496816 -0.469519 21 O -0.481659 -0.445767 22 O -0.457805 -0.442639 23 O -0.443669 -0.332505 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401417 -0.384035 27 O -0.380391 -0.366198 28 O -0.343878 -0.288714 29 O -0.312834 -0.335543 30 V -0.038822 -0.289050 31 V -0.013122 -0.177983 32 V 0.022817 -0.163542 33 V 0.030634 -0.239005 34 V 0.040737 -0.195667 35 V 0.088666 -0.205882 36 V 0.100919 -0.068863 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156065 -0.225794 40 V 0.165490 -0.197083 41 V 0.179587 -0.216207 42 V 0.185506 -0.207824 43 V 0.189863 -0.214368 44 V 0.203150 -0.217395 45 V 0.205691 -0.239002 46 V 0.209843 -0.244567 47 V 0.210879 -0.255898 48 V 0.212359 -0.238427 49 V 0.219695 -0.221971 50 V 0.221229 -0.212582 51 V 0.222686 -0.224492 52 V 0.234451 -0.256045 53 V 0.279223 -0.063805 54 V 0.288625 -0.119637 55 V 0.294518 -0.095717 56 V 0.299864 -0.102748 57 V 0.331070 -0.035813 Total kinetic energy from orbitals=-3.430468265112D+01 Exact polarizability: 159.968 -11.123 117.257 17.458 0.061 47.187 Approx polarizability: 127.260 -14.941 106.598 18.813 -1.834 37.924 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 --- -351.5285 -1.5604 -0.6620 -0.2851 0.1127 0.5232 Low frequencies --- 1.0981 66.1113 95.9950 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2562759 37.4100387 41.2784118 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 -- -351.5285 66.1113 95.9950 Red. masses -- 7.2536 7.5111 5.8470 Frc consts -- 0.5281 0.0193 0.0317 IR Inten -- 33.3290 3.0363 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 16 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 17 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 18 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 19 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 4 5 6 A A A Frequencies -- 107.7684 158.3003 218.2700 Red. masses -- 5.0010 13.1288 5.5499 Frc consts -- 0.0342 0.1938 0.1558 IR Inten -- 3.9402 6.9565 38.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 1 0.11 -0.09 0.17 0.04 -0.01 0.14 0.22 -0.13 -0.33 17 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 18 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 19 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 7 8 9 A A A Frequencies -- 239.2751 291.7725 303.9992 Red. masses -- 3.7026 10.5424 10.8916 Frc consts -- 0.1249 0.5288 0.5930 IR Inten -- 8.2887 42.1313 109.5417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 17 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 18 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 19 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 10 11 12 A A A Frequencies -- 348.0417 419.6453 436.5515 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6112 4.4527 8.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 17 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 18 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 19 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.2577 489.3907 558.2131 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6035 0.5120 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 17 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 18 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 707.5418 712.6794 747.4754 Red. masses -- 1.4205 1.7285 1.1258 Frc consts -- 0.4190 0.5173 0.3706 IR Inten -- 21.3620 0.7015 7.5424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 14 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 16 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 17 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 813.7892 822.3764 855.4618 Red. masses -- 1.2854 5.2317 2.8850 Frc consts -- 0.5016 2.0846 1.2440 IR Inten -- 51.7109 5.3811 28.5921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 17 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 22 23 24 A A A Frequencies -- 893.3665 897.8440 945.4760 Red. masses -- 4.4480 1.6015 1.5383 Frc consts -- 2.0916 0.7606 0.8102 IR Inten -- 84.2783 16.4292 6.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 9 1 -0.25 0.07 0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 11 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 14 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 16 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 17 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 18 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 19 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 955.6371 962.5816 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0090 1.4712 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 17 1 0.30 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 18 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5325 1058.0226 1106.3698 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5264 19.8429 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 17 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 18 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 19 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9203 1178.5473 1194.4466 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9793 266.7637 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 0.11 0.02 0.06 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 14 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 0.00 -0.01 17 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 18 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 19 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4437 1301.9274 1322.5872 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0045 27.1083 23.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 14 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 17 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6743 1382.1770 1448.0932 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2000 8.0568 IR Inten -- 7.2018 14.5264 16.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 17 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7346 1651.0984 1658.8167 Red. masses -- 8.3360 9.6259 9.8552 Frc consts -- 12.1484 15.4610 15.9776 IR Inten -- 140.3110 98.4067 18.0958 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 17 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2767 2707.7550 2709.9354 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6701 34.8063 63.6098 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 17 1 0.00 -0.02 0.00 0.02 -0.07 0.00 -0.16 0.52 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8975 2746.8369 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5791 50.1915 71.8241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 17 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2195 2765.5648 2776.0098 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1488 209.4501 112.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 17 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.286132612.451423048.97490 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01133 0.69082 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.05 227.76 314.04 (Kelvin) 344.26 419.79 437.39 500.75 603.78 628.10 644.94 704.12 803.14 1017.99 1025.39 1075.45 1170.86 1183.21 1230.82 1285.35 1291.80 1360.33 1374.95 1384.94 1418.19 1497.09 1522.26 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857327D-44 -44.066853 -101.467680 Total V=0 0.400192D+17 16.602268 38.228136 Vib (Bot) 0.104645D-57 -57.980280 -133.504530 Vib (Bot) 1 0.312123D+01 0.494326 1.138228 Vib (Bot) 2 0.213952D+01 0.330317 0.760583 Vib (Bot) 3 0.190137D+01 0.279067 0.642576 Vib (Bot) 4 0.127777D+01 0.106451 0.245113 Vib (Bot) 5 0.906889D+00 -0.042446 -0.097735 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654784D+00 -0.183902 -0.423449 Vib (Bot) 8 0.624168D+00 -0.204698 -0.471336 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418537D+00 -0.378266 -0.870991 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923624 Vib (Bot) 12 0.383105D+00 -0.416683 -0.959447 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488474D+03 2.688841 6.191286 Vib (V=0) 1 0.366103D+01 0.563603 1.297744 Vib (V=0) 2 0.269717D+01 0.430908 0.992203 Vib (V=0) 3 0.246602D+01 0.391996 0.902604 Vib (V=0) 4 0.187211D+01 0.272331 0.627066 Vib (V=0) 5 0.153559D+01 0.186275 0.428915 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132386D+01 0.121842 0.280551 Vib (V=0) 8 0.129974D+01 0.113857 0.262165 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115205D+01 0.061472 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957002D+06 5.980913 13.771561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000087 -0.000000585 -0.000000244 2 6 0.000000255 0.000000884 0.000000125 3 6 0.000000212 -0.000000574 0.000000474 4 6 -0.000005140 0.000000948 -0.000002576 5 6 0.000000991 0.000000092 0.000000106 6 6 -0.000000660 0.000000372 -0.000000378 7 1 -0.000000371 0.000000622 -0.000000756 8 1 -0.000000036 -0.000000012 -0.000000028 9 1 -0.000000048 -0.000000004 0.000000140 10 6 0.000000541 -0.000000099 0.000000365 11 6 0.000010207 -0.000000681 0.000002696 12 1 -0.000000028 -0.000000027 -0.000000038 13 1 0.000000013 0.000000042 0.000000032 14 1 -0.000000685 0.000000495 0.000002245 15 8 -0.000002241 0.000000284 0.000004032 16 1 0.000000906 -0.000000698 -0.000000457 17 1 0.000000260 -0.000000406 -0.000000154 18 8 -0.000006830 -0.000001568 0.000006315 19 16 0.000002569 0.000000915 -0.000011898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011898 RMS 0.000002708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014485 RMS 0.000003992 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07601 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30876 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49209 0.62192 0.64062 0.67296 0.70976 Eigenvalues --- 0.92260 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69501 -0.31198 0.28436 -0.25508 0.24060 R14 R19 A29 R9 R7 1 0.16523 -0.16031 0.14717 -0.12460 -0.11187 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007821 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 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R14 4.17110 0.00000 0.00000 0.00001 0.00001 4.17112 R15 3.92597 -0.00001 0.00000 0.00005 0.00005 3.92602 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R20 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A20 1.67306 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A21 2.13121 0.00001 0.00000 0.00000 0.00000 2.13122 A22 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A23 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A24 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A25 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A26 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A27 1.87622 0.00000 0.00000 0.00003 0.00003 1.87624 A28 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A29 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 D1 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D2 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D7 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D8 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02953 D10 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D11 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D12 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D13 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01407 D14 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D15 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D16 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00415 D17 2.88355 0.00000 0.00000 0.00004 0.00004 2.88359 D18 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D19 -0.10150 0.00000 0.00000 -0.00001 -0.00001 -0.10151 D20 -0.39430 0.00000 0.00000 0.00002 0.00002 -0.39428 D21 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D22 2.90383 0.00000 0.00000 -0.00002 -0.00002 2.90380 D23 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D24 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D25 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D26 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D27 0.49625 0.00000 0.00000 -0.00002 -0.00002 0.49622 D28 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04830 D29 -2.77222 0.00000 0.00000 -0.00003 -0.00003 -2.77225 D30 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D31 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98850 0.00001 0.00000 0.00005 0.00005 -0.98845 D36 3.13255 0.00001 0.00000 0.00005 0.00005 3.13261 D37 -1.33220 0.00001 0.00000 0.00035 0.00035 -1.33185 D38 -1.82075 0.00001 0.00000 0.00033 0.00033 -1.82042 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-3.837574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2073 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0775 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0826 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6887 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1581 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4924 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.612 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4942 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5297 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0093 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.859 -DE/DX = 0.0 ! ! A21 A(3,10,16) 122.1094 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3444 -DE/DX = 0.0 ! ! A23 A(15,10,16) 99.0667 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9937 -DE/DX = 0.0 ! ! A25 A(4,11,17) 121.8321 -DE/DX = 0.0 ! ! A26 A(14,11,17) 111.6108 -DE/DX = 0.0 ! ! A27 A(7,15,19) 107.4993 -DE/DX = 0.0 ! ! A28 A(10,15,19) 121.9387 -DE/DX = 0.0 ! ! A29 A(15,19,18) 128.7425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.171 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4958 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.945 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3882 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7704 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6106 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6937 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0968 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9458 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5426 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8078 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1307 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1783 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2398 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2153 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3769 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -5.8157 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.592 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8158 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 166.377 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5748 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4558 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5962 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5228 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 28.433 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -174.6543 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -158.8364 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -1.9237 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1535 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8967 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -56.6372 -DE/DX = 0.0 ! ! D36 D(16,10,15,19) 179.4822 -DE/DX = 0.0 ! ! D37 D(7,15,19,18) -76.3294 -DE/DX = 0.0 ! ! D38 D(10,15,19,18) -104.3211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||DA _exoTS_TSPM6||0,1|C,-3.0073179775,0.2595345752,-0.6121076913|C,-2.1333 079047,1.1913728406,-0.1631468561|C,-0.8923893517,0.8182673604,0.50674 52942|C,-0.588700873,-0.6016609142,0.6529942579|C,-1.5629101419,-1.557 4552057,0.1312508128|C,-2.7126571419,-1.1496350648,-0.4567717357|H,0.8 500340865,1.6085940469,1.5335838826|H,-3.9413409049,0.5344390498,-1.09 69311843|H,-2.3328801125,2.2574451687,-0.2778395314|C,0.0305348265,1.7 738121043,0.8436566506|C,0.6250932686,-1.0324673417,1.1252764591|H,-1. 3322309699,-2.6150235491,0.252956467|H,-3.4468231607,-1.8640413736,-0. 8297009589|H,1.2337493868,-0.4497111057,1.8088764512|O,1.4596411348,1. 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:01:05 2018.